#assignments for P43M calbindin #apo state #pH = 5.3, T = 300 K 00 MET HA 4.19 00 MET QPB 2.145 00 MET QPG 2.665 01 LYS HA 4.53 01 LYS HB+ 1.87 01 LYS HB- 1.735 01 LYS HE 2.87 02 SER HN 9.06 02 SER HA 4.725 02 SER HB+ 4.465 02 SER HB- 4.10 03 PRO HA 4.325 03 PRO HB+ 2.51 03 PRO HB- 2.01 03 PRO HD 3.99 04 GLU HN 8.76 04 GLU HA 4.05 04 GLU HB+ 2.10 04 GLU HB- 2.00 04 GLU HG+ 2.455 04 GLU HG- 2.295 05 GLU HN 8.035 05 GLU HA 4.18 05 GLU HB+ 2.435 05 GLU HB- 2.085 05 GLU HG+ 2.475 05 GLU HG- 2.315 06 LEU HN 8.78 06 LEU HA 4.325 06 LEU HB+ 2.31 06 LEU HB- 1.78 06 LEU HG 1.985 06 LEU MD+ 1.025 06 LEU MD- 0.89 07 LYS HN 8.515 07 LYS HA 3.77 07 LYS HB+ 1.815 07 LYS HB- 1.54 07 LYS HG 0.785 07 LYS HD+ 1.23 07 LYS HD- 1.125 07 LYS HE 2.645 08 GLY HN 7.78 08 GLY QPA 3.955 09 ILE HN 7.88 09 ILE HA 3.925 09 ILE HB 2.165 09 ILE HG+ 1.995 09 ILE HG- 1.23 09 ILE MG 1.145 09 ILE MD 0.99 10 PHE HN 8.62 10 PHE HA 3.555 10 PHE HB+ 3.305 10 PHE HB- 2.975 10 PHE HD 6.555 10 PHE HE 7.065 10 PHE HZ 7.415 11 GLU HN 8.77 11 GLU HA 3.90 11 GLU HB+ 2.16 11 GLU HB- 2.03 11 GLU HG+ 2.66 11 GLU HG- 2.415 12 LYS HN 7.575 12 LYS HA 3.93 12 LYS QPB 1.925 12 LYS HG+ 1.315 12 LYS HG- 0.925 12 LYS HD+ 1.585 12 LYS HD- 1.55 12 LYS HE 2.79 13 TYR HN 7.305 13 TYR HA 4.055 13 TYR HB+ 2.77 13 TYR HB- 2.545 13 TYR HD 7.60 13 TYR HE 6.725 14 ALA HN 8.73 14 ALA HA 3.94 14 ALA MB 0.70 15 ALA HN 7.37 15 ALA HA 4.055 15 ALA MB 1.425 16 LYS HN 7.17 16 LYS HA 3.88 16 LYS HB+ 1.875 16 LYS HB- 1.795 16 LYS HG 1.385 16 LYS HD 1.645 16 LYS HE 2.845 17 GLU HN 7.55 17 GLU HA 4.49 17 GLU HB+ 2.135 17 GLU HB- 1.965 17 GLU HG 2.22 18 GLY HN 8.38 18 GLY HA+ 3.965 18 GLY HA- 3.705 19 ASP HN 8.52 19 ASP HA 4.80 19 ASP HB+ 2.775 19 ASP HB- 2.58 20 PRO HA 4.53 20 PRO HB+ 2.205 20 PRO HB- 2.01 20 PRO HG 1.87 20 PRO HD 3.85 21 ASN HN 8.795 21 ASN HA 5.04 21 ASN HB+ 3.005 21 ASN HB- 2.805 21 ASN HD+ 8.005 21 ASN HD- 7.045 22 GLN HN 7.74 22 GLN HA 5.18 22 GLN HB+ 2.10 22 GLN HB- 1.79 22 GLN HG+ 2.27 22 GLN HG- 2.11 22 GLN HE+ 7.345 22 GLN HE- 6.635 23 LEU HN 8.85 23 LEU HA 4.81 23 LEU HB+ 1.67 23 LEU HB- 1.185 23 LEU HG 1.375 23 LEU MD+ 0.50 23 LEU MD- 0.455 24 SER HN 8.575 24 SER HA 4.74 24 SER HB+ 4.395 24 SER HB- 4.10 25 LYS HN 8.73 25 LYS HA 3.71 25 LYS HB+ 1.65 25 LYS HB- 1.565 25 LYS HE+ 2.76 25 LYS HE- 2.72 26 GLU HN 8.475 26 GLU HA 3.945 26 GLU QPB 1.995 26 GLU HG+ 2.35 26 GLU HG- 2.305 27 GLU HN 7.745 27 GLU HA 4.125 27 GLU HB+ 2.18 27 GLU HB- 2.05 27 GLU HG+ 2.45 27 GLU HG- 2.425 28 LEU HN 8.67 28 LEU HA 4.00 28 LEU HB+ 2.255 28 LEU HB- 1.48 28 LEU HG 1.68 28 LEU MD+ 1.135 28 LEU MD- 1.005 29 LYS HN 8.095 29 LYS HA 3.75 29 LYS QPB 1.82 29 LYS HG+ 1.45 29 LYS HG- 1.075 29 LYS HD 1.545 29 LYS HE 2.645 30 LEU HN 7.285 30 LEU HA 4.135 30 LEU HB+ 1.885 30 LEU HB- 1.77 30 LEU HG 1.72 30 LEU MD+ 1.025 30 LEU MD- 0.975 31 LEU HN 8.475 31 LEU HA 3.15 31 LEU HB+ 1.665 31 LEU HB- 0.955 31 LEU HG 0.985 31 LEU MD+ 0.905 31 LEU MD- 0.48 32 LEU HN 8.80 32 LEU HA 4.035 32 LEU HB+ 2.06 32 LEU HB- 1.41 32 LEU HG 2.07 32 LEU MD+ 0.855 32 LEU MD- 0.755 33 GLN HN 8.055 33 GLN HA 3.96 33 GLN HB+ 2.23 33 GLN HB- 2.06 33 GLN HG+ 2.555 33 GLN HG- 2.38 33 GLN HE+ 7.215 33 GLN HE- 6.82 34 THR HN 7.935 34 THR HA 4.075 34 THR HB 4.295 34 THR MG 1.245 35 GLU HN 8.88 35 GLU HA 4.265 35 GLU HB+ 1.635 35 GLU HB- 1.53 35 GLU HG+ 2.51 35 GLU HG- 2.205 36 PHE HN 7.81 36 PHE HA 5.165 36 PHE HB+ 3.345 36 PHE HB- 3.00 36 PHE HD 7.26 36 PHE HE 7.155 36 PHE HZ 7.00 37 PRO HA 4.315 37 PRO HB 2.435 37 PRO HG 2.01 37 PRO HD+ 3.525 37 PRO HD- 3.245 38 SER HN 8.32 38 SER HA 4.34 38 SER HB+ 4.03 38 SER HB- 3.94 39 LEU HN 7.87 39 LEU HA 4.395 39 LEU HB+ 1.83 39 LEU HB- 1.655 39 LEU HG 1.73 39 LEU MD+ 0.85 39 LEU MD- 0.83 40 LEU HN 7.595 40 LEU HA 4.35 40 LEU HB+ 1.75 40 LEU HB- 1.675 40 LEU HG 1.755 40 LEU MD+ 0.92 40 LEU MD- 0.825 41 LYS HN 7.89 41 LYS HA 4.265 41 LYS HB+ 1.89 41 LYS HB- 1.81 41 LYS HG+ 1.48 41 LYS HG- 1.42 41 LYS HD 1.695 41 LYS HE 3.01 42 GLY HN 8.225 42 GLY QPA 4.01 43 MET HN 8.18 43 MET HA 4.49 43 MET HB+ 2.15 43 MET HB- 2.105 43 MET HG+ 2.67 43 MET HG- 2.565 44 SER HN 8.54 44 SER HA 4.495 44 SER HB+ 3.96 44 SER HB- 3.945 45 THR HN 7.77 45 THR HA 4.335 45 THR HB 4.32 45 THR MG 1.25 46 LEU HN 8.16 46 LEU HA 4.02 46 LEU HB+ 1.62 46 LEU HB- 1.545 46 LEU HG 1.565 46 LEU MD+ 0.895 46 LEU MD- 0.825 47 ASP HN 8.10 47 ASP HA 4.265 47 ASP HB+ 2.675 47 ASP HB- 2.615 48 GLU HN 7.995 48 GLU HA 4.08 48 GLU HB+ 2.14 48 GLU HB- 2.06 48 GLU HG+ 2.37 48 GLU HG- 2.31 49 LEU HN 7.86 49 LEU HA 4.10 49 LEU HB+ 1.73 49 LEU HB- 1.51 49 LEU HG 1.665 49 LEU MD+ 0.795 49 LEU MD- 0.765 50 PHE HN 8.38 50 PHE HA 4.185 50 PHE HB+ 3.27 50 PHE HB- 3.175 50 PHE HD 7.255 50 PHE HE 7.20 50 PHE HZ 7.095 51 GLU HN 7.92 51 GLU HA 4.13 51 GLU HB+ 2.19 51 GLU HB- 2.15 51 GLU HG+ 2.475 51 GLU HG- 2.37 52 GLU HN 7.68 52 GLU HA 4.105 52 GLU QPB 2.125 52 GLU HG+ 2.37 52 GLU HG- 2.27 53 LEU HN 7.68 53 LEU HA 4.185 53 LEU HB+ 1.695 53 LEU HB- 1.495 53 LEU HG 1.81 53 LEU MD+ 0.80 53 LEU MD- 0.71 54 ASP HN 8.22 54 ASP HA 4.515 54 ASP HB+ 2.745 54 ASP HB- 2.575 55 LYS HN 7.98 55 LYS HA 4.24 55 LYS HB+ 1.87 55 LYS HB- 1.815 55 LYS HG+ 1.51 55 LYS HG- 1.435 55 LYS HD 1.63 55 LYS HE 2.955 56 ASN HN 8.215 56 ASN HA 4.785 56 ASN HB+ 2.91 56 ASN HB- 2.88 56 ASN HD+ 7.745 56 ASN HD- 6.995 57 GLY HN 8.10 57 GLY HA+ 4.055 57 GLY HA- 3.935 58 ASP HN 8.39 58 ASP HA 4.73 58 ASP HB 2.77 59 GLY HN 8.82 59 GLY HA+ 4.05 59 GLY HA- 3.92 60 GLU HN 7.965 60 GLU HA 4.885 60 GLU HB+ 2.005 60 GLU HB- 1.85 60 GLU HG+ 2.325 60 GLU HG- 2.145 61 VAL HN 9.18 61 VAL HA 4.68 61 VAL HB 2.31 61 VAL MG+ 1.05 61 VAL MG+ 0.985 62 SER HN 8.65 62 SER HA 5.05 62 SER HB+ 4.52 62 SER HB- 4.19 63 PHE HN 9.29 63 PHE HA 3.335 63 PHE HB+ 2.585 63 PHE HB- 2.37 63 PHE HD 6.765 63 PHE HE 7.155 63 PHE HZ 7.305 64 GLU HN 8.67 64 GLU HA 3.70 64 GLU HB+ 2.015 64 GLU HB- 1.905 64 GLU HG+ 2.39 64 GLU HG- 2.255 65 GLU HN 7.525 65 GLU HA 3.98 65 GLU HB+ 2.365 65 GLU HB- 2.015 66 PHE HN 8.68 66 PHE HA 4.125 66 PHE HB+ 3.335 66 PHE HB- 3.195 66 PHE HD 7.105 66 PHE HE 7.335 66 PHE HZ 7.195 67 GLN HN 8.105 67 GLN HA 3.235 67 GLN HB+ 1.725 67 GLN HB- 1.715 67 GLN QPG 1.66 67 GLN HE+ 6.72 67 GLN HE- 6.21 68 VAL HN 7.155 68 VAL HA 3.425 68 VAL HB 2.155 68 VAL MG+ 1.005 68 VAL MG+ 0.865 69 LEU HN 7.725 69 LEU HA 3.87 69 LEU HB+ 1.715 69 LEU HB- 1.645 69 LEU HG 1.665 69 LEU MD+ 0.86 69 LEU MD- 0.83 70 VAL HN 7.99 70 VAL HA 3.09 70 VAL HB 1.455 70 VAL MG+ 0.42 70 VAL MG- 0.045 71 LYS HN 7.595 71 LYS HA 3.89 71 LYS HB+ 1.855 71 LYS HB- 1.795 71 LYS HG+ 1.465 71 LYS HG- 1.34 71 LYS HD 1.595 71 LYS HE 2.885 72 LYS HN 7.715 72 LYS HA 4.045 72 LYS QPB 1.92 72 LYS HG+ 1.53 72 LYS HG- 1.375 72 LYS HD 1.585 72 LYS HE 2.87 73 ILE HN 7.58 73 ILE HA 4.32 73 ILE HB 2.02 73 ILE HG+ 1.30 73 ILE HG- 1.235 73 ILE MG 0.81 73 ILE MD 0.465 74 SER HN 7.53 74 SER HA 4.505 74 SER HB+ 3.875 74 SER HB- 3.81 75 GLN HN 7.535 75 GLN HA 4.13 75 GLN HB+ 2.12 75 GLN HB- 1.95 75 GLN QPG 2.35 75 GLN HE+ 7.50 75 GLN HE- 6.795