============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 1 1.000 2.763 14.317 23.590 -99.200 -91.000 TRP 7 1.040 8.024 27.777 29.889 -99.200 -91.000 TRP6 7 1.020 9.596 26.044 30.257 -99.200 -91.000 HIS 8 0.900 6.961 28.546 38.868 -99.200 -91.000 HIS 9 0.900 12.431 30.259 32.907 -99.200 -91.000 HIS 10 0.900 7.473 36.719 33.118 -99.200 -91.000 TYR 14 0.840 14.951 30.136 19.843 -99.200 -91.000 TRP 15 1.040 20.730 23.587 20.633 -99.200 -91.000 TRP6 15 1.020 20.957 21.357 21.392 -99.200 -91.000 TYR 19 0.840 19.210 24.118 11.176 -99.200 -91.000 PHE 32 1.000 12.046 26.237 13.887 -99.200 -91.000 PHE 36 1.000 10.411 30.315 20.072 -99.200 -91.000 TRP 39 1.040 3.225 32.178 20.653 -99.200 -91.000 TRP6 39 1.020 0.916 31.962 21.141 -99.200 -91.000 PHE 47 1.000 9.470 33.364 23.496 -99.200 -91.000 TYR 51 0.840 24.001 28.859 18.734 -99.200 -91.000 PHE 61 1.000 12.825 20.590 11.454 -99.200 -91.000 HIS 66 0.900 10.347 11.564 17.474 -99.200 -91.000 TYR 70 0.840 3.967 9.989 23.766 -99.200 -91.000 PHE 72 1.000 7.135 13.456 14.820 -99.200 -91.000 HIS 81 0.900 5.530 14.711 19.344 -99.200 -91.000 PHE 83 1.000 7.115 15.908 24.637 -99.200 -91.000 HIS 94 0.900 10.517 16.050 20.167 -99.200 -91.000 PHE 95 1.000 8.476 21.963 14.461 -99.200 -91.000 TRP 101 1.040 8.389 20.148 7.866 -99.200 -91.000 TRP6 101 1.020 6.358 20.705 8.948 -99.200 -91.000 TYR 109 0.840 0.787 19.447 5.853 -99.200 -91.000 PHE 112 1.000 4.811 32.667 10.801 -99.200 -91.000 HIS 117 0.900 -1.469 24.060 17.315 -99.200 -91.000 PHE 119 1.000 8.257 27.523 18.479 -99.200 -91.000 HIS 121 0.900 -0.440 22.376 22.262 -99.200 -91.000 HIS 127 0.900 -5.033 20.538 20.755 -99.200 -91.000 TYR 136 0.840 -10.430 23.801 15.014 -99.200 -91.000 TYR 139 0.840 -1.511 23.542 7.905 -99.200 -91.000 PHE 141 1.000 -1.301 29.827 3.838 -99.200 -91.000 HIS 148 0.900 -10.234 34.337 17.496 -99.200 -91.000 HIS 157 0.900 -6.688 33.156 32.918 -99.200 -91.000 TYR 159 0.840 3.533 32.397 30.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gkdA1 PHE 110 HA -0.23 -0.06 0.17 -0.75 4.62 3.74 1gkdA1 PHE 110 HB2 -0.39 -0.05 0.09 -0.04 3.15 2.75 1gkdA1 PHE 110 HB3 -0.49 0.19 0.27 -0.04 3.06 2.98 1gkdA1 PHE 110 HD2 -0.73 0.27 0.02 -0.04 7.28 6.79 1gkdA1 PHE 110 HE2 -1.80 -0.03 -0.11 -0.04 7.38 5.41 1gkdA1 PHE 110 HZ -1.65 -0.06 -0.10 -0.04 7.32 5.47 1gkdA1 GLU 111 H -0.08 0.17 -0.01 -0.55 8.60 8.14 1gkdA1 GLU 111 HA -0.11 0.22 0.88 -0.75 4.29 4.52 1gkdA1 GLU 111 HB2 -0.06 -0.06 0.21 -0.04 2.09 2.14 1gkdA1 GLU 111 HB3 -0.07 0.02 0.14 -0.04 1.99 2.04 1gkdA1 GLU 111 HG2 -0.13 -0.01 -0.49 -0.04 2.34 1.67 1gkdA1 GLU 111 HG3 -0.08 -0.07 -0.02 -0.04 2.34 2.12 1gkdA1 GLY 112 H -0.09 0.16 -0.01 -0.55 8.43 7.94 1gkdA1 GLY 112 HA2 -0.07 0.10 0.62 -0.51 4.01 4.14 1gkdA1 GLY 112 HA3 -0.10 -0.00 0.36 -0.51 4.01 3.76 1gkdA1 ASP 113 H -0.08 0.08 0.09 -0.55 8.40 7.94 1gkdA1 ASP 113 HA -0.06 0.28 0.81 -0.75 4.63 4.90 1gkdA1 ASP 113 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1gkdA1 ASP 113 HB3 -0.04 -0.00 0.20 -0.04 2.70 2.82 1gkdA1 LEU 114 H -0.13 0.19 0.03 -0.55 8.37 7.92 1gkdA1 LEU 114 HA -0.11 0.16 0.95 -0.75 4.35 4.59 1gkdA1 LEU 114 HB2 -0.24 0.15 -0.04 -0.04 1.64 1.47 1gkdA1 LEU 114 HB3 -0.21 0.03 0.06 -0.04 1.64 1.47 1gkdA1 LEU 114 HG -0.12 -0.24 -0.16 -0.04 1.64 1.08 1gkdA1 LEU 114 HD13 -0.15 0.04 -0.01 -0.04 0.93 0.77 1gkdA1 LEU 114 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.74 1gkdA1 LYS 115 H -0.14 0.14 0.16 -0.55 8.42 8.02 1gkdA1 LYS 115 HA -0.19 0.29 0.82 -0.75 4.32 4.49 1gkdA1 LYS 115 HB2 -0.27 0.04 0.15 -0.04 1.87 1.75 1gkdA1 LYS 115 HB3 -0.19 0.01 -0.05 -0.04 1.79 1.52 1gkdA1 LYS 115 HG2 -0.04 -0.11 -0.02 -0.04 1.46 1.25 1gkdA1 LYS 115 HG3 0.07 0.04 -0.39 -0.04 1.46 1.15 1gkdA1 LYS 115 HD2 -0.50 0.05 -0.04 -0.04 1.69 1.16 1gkdA1 LYS 115 HD3 -0.27 0.00 0.03 -0.04 1.68 1.40 1gkdA1 LYS 115 HE2 -0.00 -0.12 -0.00 -0.04 2.99 2.82 1gkdA1 LYS 115 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.98 1gkdA1 TRP 116 H 0.36 0.23 0.16 -0.55 7.97 8.17 1gkdA1 TRP 116 HA 0.03 0.03 0.61 -0.75 4.62 4.53 1gkdA1 TRP 116 HB2 0.09 0.09 0.17 -0.04 3.23 3.54 1gkdA1 TRP 116 HB3 -0.24 -0.12 0.11 -0.04 3.23 2.93 1gkdA1 TRP 116 HD1 0.01 0.02 0.13 -0.04 7.22 7.34 1gkdA1 TRP 116 HE1 0.02 0.35 0.13 -0.04 10.20 10.66 1gkdA1 TRP 116 HE3 0.13 -0.10 0.04 -0.04 7.59 7.63 1gkdA1 TRP 116 HZ2 0.06 0.13 0.02 -0.04 7.44 7.61 1gkdA1 TRP 116 HZ3 0.11 0.00 0.00 -0.04 7.13 7.20 1gkdA1 TRP 116 HH2 0.06 0.37 0.08 -0.04 7.19 7.67 1gkdA1 HIS 117 H 0.43 0.09 0.17 -0.55 8.41 8.56 1gkdA1 HIS 117 HA 0.16 0.23 0.71 -0.75 4.63 4.98 1gkdA1 HIS 117 HB2 0.20 -0.04 0.11 -0.04 3.26 3.49 1gkdA1 HIS 117 HB3 0.11 -0.03 0.13 -0.04 3.20 3.37 1gkdA1 HIS 117 HD2 0.06 0.13 -0.28 -0.04 6.97 6.83 1gkdA1 HIS 117 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1gkdA1 HIS 118 H 0.23 0.11 -0.15 -0.55 8.41 8.06 1gkdA1 HIS 118 HA -0.01 0.21 0.83 -0.75 4.63 4.90 1gkdA1 HIS 118 HB2 -0.02 -0.10 0.09 -0.04 3.26 3.19 1gkdA1 HIS 118 HB3 0.04 0.04 -0.05 -0.04 3.20 3.19 1gkdA1 HIS 118 HD2 -0.14 0.17 -0.29 -0.04 6.97 6.66 1gkdA1 HIS 118 HE1 0.08 0.05 0.01 -0.04 7.75 7.85 1gkdA1 HIS 119 H 0.06 0.10 0.12 -0.55 8.41 8.14 1gkdA1 HIS 119 HA -0.19 0.28 0.93 -0.75 4.63 4.90 1gkdA1 HIS 119 HB2 -0.04 -0.03 0.05 -0.04 3.26 3.20 1gkdA1 HIS 119 HB3 -0.11 0.10 0.04 -0.04 3.20 3.20 1gkdA1 HIS 119 HD2 0.12 0.14 -0.58 -0.04 6.97 6.61 1gkdA1 HIS 119 HE1 0.07 0.03 -0.03 -0.04 7.75 7.78 1gkdA1 ASN 120 H 0.06 0.02 -0.03 -0.55 8.53 8.03 1gkdA1 ASN 120 HA -0.16 0.19 0.78 -0.75 4.76 4.82 1gkdA1 ASN 120 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 1gkdA1 ASN 120 HB3 -0.04 0.01 0.07 -0.04 2.79 2.79 1gkdA1 ASN 120 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1gkdA1 ASN 120 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1gkdA1 ILE 121 H -0.43 0.57 0.10 -0.55 8.25 7.94 1gkdA1 ILE 121 HA -0.28 0.03 0.59 -0.75 4.18 3.76 1gkdA1 ILE 121 HB -0.58 0.08 0.13 -0.04 1.89 1.47 1gkdA1 ILE 121 HG12 -0.95 -0.03 -0.11 -0.04 1.49 0.35 1gkdA1 ILE 121 HG13 -0.57 0.00 -0.19 -0.04 1.21 0.41 1gkdA1 ILE 121 HG23 -0.43 -0.00 -0.08 -0.04 0.93 0.37 1gkdA1 ILE 121 HD13 -0.53 0.02 -0.00 -0.04 0.88 0.34 1gkdA1 THR 122 H -0.17 0.12 0.29 -0.55 8.28 7.98 1gkdA1 THR 122 HA -0.04 0.24 1.12 -0.75 4.39 4.95 1gkdA1 THR 122 HB -0.08 0.04 0.10 -0.04 4.32 4.34 1gkdA1 THR 122 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.04 1gkdA1 TYR 123 H -0.13 0.56 0.36 -0.55 8.29 8.53 1gkdA1 TYR 123 HA -0.01 0.22 0.91 -0.75 4.56 4.93 1gkdA1 TYR 123 HB2 -0.03 0.11 0.05 -0.04 3.06 3.15 1gkdA1 TYR 123 HB3 -0.28 0.03 -0.18 -0.04 2.98 2.50 1gkdA1 TYR 123 HD2 -0.16 0.00 -0.27 -0.04 7.15 6.68 1gkdA1 TYR 123 HE2 0.03 0.00 -0.24 -0.04 6.85 6.60 1gkdA1 TRP 124 H 0.26 0.68 0.32 -0.55 7.97 8.68 1gkdA1 TRP 124 HA -0.25 0.24 1.03 -0.75 4.62 4.88 1gkdA1 TRP 124 HB2 -0.10 -0.05 -0.23 -0.04 3.23 2.81 1gkdA1 TRP 124 HB3 -0.01 -0.00 0.02 -0.04 3.23 3.19 1gkdA1 TRP 124 HD1 -0.20 0.14 0.11 -0.04 7.22 7.23 1gkdA1 TRP 124 HE1 0.10 0.04 -0.09 -0.04 10.20 10.21 1gkdA1 TRP 124 HE3 0.03 0.04 -0.12 -0.04 7.59 7.50 1gkdA1 TRP 124 HZ2 0.08 0.04 -0.05 -0.04 7.44 7.47 1gkdA1 TRP 124 HZ3 0.05 0.02 -0.07 -0.04 7.13 7.09 1gkdA1 TRP 124 HH2 0.06 -0.01 -0.05 -0.04 7.19 7.14 1gkdA1 ILE 125 H -0.05 0.23 0.12 -0.55 8.25 8.00 1gkdA1 ILE 125 HA -0.23 0.09 0.82 -0.75 4.18 4.10 1gkdA1 ILE 125 HB -0.05 -0.01 0.18 -0.04 1.89 1.98 1gkdA1 ILE 125 HG12 0.08 0.03 -0.06 -0.04 1.49 1.50 1gkdA1 ILE 125 HG13 0.14 -0.03 -0.04 -0.04 1.21 1.24 1gkdA1 ILE 125 HG23 -0.28 -0.00 -0.08 -0.04 0.93 0.52 1gkdA1 ILE 125 HD13 0.43 -0.00 -0.03 -0.04 0.88 1.24 1gkdA1 GLN 126 H -0.63 0.55 0.30 -0.55 8.47 8.14 1gkdA1 GLN 126 HA -1.38 0.02 0.37 -0.75 4.36 2.62 1gkdA1 GLN 126 HB2 -0.92 0.03 0.11 -0.04 2.15 1.32 1gkdA1 GLN 126 HB3 -0.38 -0.03 0.17 -0.04 2.02 1.74 1gkdA1 GLN 126 HG2 -0.31 -0.02 -0.05 -0.04 2.40 1.98 1gkdA1 GLN 126 HG3 -1.23 -0.03 -0.00 -0.04 2.39 1.08 1gkdA1 GLN 126 HE21 0.03 0.00 -0.05 -0.04 6.97 6.91 1gkdA1 GLN 126 HE22 -0.15 -0.01 -0.05 -0.04 7.69 7.44 1gkdA1 ASN 127 H -0.20 0.23 0.11 -0.55 8.53 8.11 1gkdA1 ASN 127 HA 0.03 0.17 0.59 -0.75 4.76 4.80 1gkdA1 ASN 127 HB2 0.09 -0.06 0.22 -0.04 2.88 3.09 1gkdA1 ASN 127 HB3 0.02 0.11 -0.04 -0.04 2.79 2.84 1gkdA1 ASN 127 HD21 0.08 0.11 0.07 -0.04 7.03 7.24 1gkdA1 ASN 127 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 1gkdA1 TYR 128 H 0.18 0.21 0.18 -0.55 8.29 8.30 1gkdA1 TYR 128 HA -0.17 0.18 0.96 -0.75 4.56 4.77 1gkdA1 TYR 128 HB2 -0.07 0.01 -0.00 -0.04 3.06 2.95 1gkdA1 TYR 128 HB3 -0.19 0.07 0.10 -0.04 2.98 2.92 1gkdA1 TYR 128 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 1gkdA1 TYR 128 HE2 0.09 0.04 -0.04 -0.04 6.85 6.90 1gkdA1 SER 129 H -0.73 0.12 0.16 -0.55 8.46 7.47 1gkdA1 SER 129 HA -0.30 0.18 0.72 -0.75 4.49 4.34 1gkdA1 SER 129 HB2 -0.89 0.08 0.07 -0.04 3.95 3.17 1gkdA1 SER 129 HB3 -0.60 -0.01 0.12 -0.04 3.93 3.40 1gkdA1 GLU 130 H -0.03 0.20 0.18 -0.55 8.60 8.39 1gkdA1 GLU 130 HA -0.04 0.17 0.59 -0.75 4.29 4.26 1gkdA1 GLU 130 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1gkdA1 GLU 130 HB3 -0.01 0.02 0.13 -0.04 1.99 2.10 1gkdA1 GLU 130 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1gkdA1 GLU 130 HG3 0.00 -0.02 0.04 -0.04 2.34 2.33 1gkdA1 ASP 131 H -0.01 -0.03 -0.22 -0.55 8.40 7.60 1gkdA1 ASP 131 HA 0.01 0.15 0.55 -0.75 4.63 4.58 1gkdA1 ASP 131 HB2 0.12 -0.04 0.06 -0.04 2.71 2.81 1gkdA1 ASP 131 HB3 0.05 0.14 0.14 -0.04 2.70 3.00 1gkdA1 LEU 132 H -0.04 0.17 -0.19 -0.55 8.37 7.76 1gkdA1 LEU 132 HA -0.02 0.24 0.83 -0.75 4.35 4.65 1gkdA1 LEU 132 HB2 -0.04 -0.07 -0.10 -0.04 1.64 1.39 1gkdA1 LEU 132 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.58 1gkdA1 LEU 132 HG 0.06 -0.02 -0.48 -0.04 1.64 1.16 1gkdA1 LEU 132 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.65 1gkdA1 LEU 132 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 1gkdA1 PRO 133 HA -0.07 0.13 0.48 -0.51 4.44 4.47 1gkdA1 PRO 133 HB2 -0.03 -0.20 0.07 -0.04 2.28 2.08 1gkdA1 PRO 133 HB3 -0.04 0.08 0.13 -0.04 2.02 2.14 1gkdA1 PRO 133 HG2 -0.02 0.07 0.09 -0.04 2.03 2.12 1gkdA1 PRO 133 HG3 -0.03 0.13 0.06 -0.04 2.03 2.15 1gkdA1 PRO 133 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 1gkdA1 PRO 133 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 1gkdA1 ARG 134 H -0.15 0.21 0.19 -0.55 8.46 8.16 1gkdA1 ARG 134 HA -0.17 0.11 0.40 -0.75 4.34 3.92 1gkdA1 ARG 134 HB2 -0.24 -0.01 0.12 -0.04 1.90 1.73 1gkdA1 ARG 134 HB3 -0.60 0.05 0.06 -0.04 1.80 1.27 1gkdA1 ARG 134 HG2 -0.89 0.04 0.06 -0.04 1.67 0.84 1gkdA1 ARG 134 HG3 -0.33 -0.01 0.13 -0.04 1.67 1.42 1gkdA1 ARG 134 HD2 -0.31 0.00 0.03 -0.04 3.22 2.90 1gkdA1 ARG 134 HD3 -0.97 0.03 0.01 -0.04 3.22 2.25 1gkdA1 ALA 135 H -0.05 0.09 -0.21 -0.55 8.40 7.69 1gkdA1 ALA 135 HA 0.04 0.10 0.40 -0.75 4.34 4.13 1gkdA1 ALA 135 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1gkdA1 VAL 136 H -0.02 0.17 -0.29 -0.55 8.24 7.55 1gkdA1 VAL 136 HA -0.02 0.08 0.45 -0.75 4.13 3.89 1gkdA1 VAL 136 HB -0.03 0.14 0.05 -0.04 2.12 2.24 1gkdA1 VAL 136 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1gkdA1 VAL 136 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 1gkdA1 ILE 137 H -0.01 0.42 -0.25 -0.55 8.25 7.86 1gkdA1 ILE 137 HA -0.25 0.02 0.41 -0.75 4.18 3.60 1gkdA1 ILE 137 HB 0.19 0.10 0.12 -0.04 1.89 2.26 1gkdA1 ILE 137 HG12 -0.18 -0.04 -0.06 -0.04 1.49 1.17 1gkdA1 ILE 137 HG13 -0.06 0.07 -0.15 -0.04 1.21 1.04 1gkdA1 ILE 137 HG23 -0.16 -0.00 -0.13 -0.04 0.93 0.59 1gkdA1 ILE 137 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.72 1gkdA1 ASP 138 H 0.13 0.62 -0.03 -0.55 8.40 8.57 1gkdA1 ASP 138 HA 0.31 0.04 0.37 -0.75 4.63 4.59 1gkdA1 ASP 138 HB2 0.14 0.04 0.15 -0.04 2.71 2.99 1gkdA1 ASP 138 HB3 0.20 -0.01 -0.01 -0.04 2.70 2.85 1gkdA1 ASP 139 H 0.06 0.45 -0.25 -0.55 8.40 8.11 1gkdA1 ASP 139 HA 0.09 0.02 0.37 -0.75 4.63 4.36 1gkdA1 ASP 139 HB2 0.03 0.03 0.12 -0.04 2.71 2.86 1gkdA1 ASP 139 HB3 0.00 0.09 0.14 -0.04 2.70 2.89 1gkdA1 ALA 140 H -0.06 0.49 -0.24 -0.55 8.40 8.05 1gkdA1 ALA 140 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1gkdA1 ALA 140 HB3 -0.15 0.01 0.05 -0.04 1.41 1.28 1gkdA1 PHE 141 H -0.02 0.57 -0.15 -0.55 8.34 8.18 1gkdA1 PHE 141 HA 0.09 0.03 0.42 -0.75 4.62 4.41 1gkdA1 PHE 141 HB2 0.18 0.12 0.12 -0.04 3.15 3.54 1gkdA1 PHE 141 HB3 0.15 -0.02 -0.05 -0.04 3.06 3.10 1gkdA1 PHE 141 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 1gkdA1 PHE 141 HE2 -0.45 0.00 -0.08 -0.04 7.38 6.82 1gkdA1 PHE 141 HZ -0.84 -0.03 -0.09 -0.04 7.32 6.32 1gkdA1 ALA 142 H 0.28 0.57 -0.11 -0.55 8.40 8.60 1gkdA1 ALA 142 HA 0.31 0.02 0.40 -0.75 4.34 4.31 1gkdA1 ALA 142 HB3 0.21 0.02 0.08 -0.04 1.41 1.68 1gkdA1 ARG 143 H 0.15 0.62 -0.12 -0.55 8.46 8.56 1gkdA1 ARG 143 HA 0.12 0.02 0.43 -0.75 4.34 4.16 1gkdA1 ARG 143 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 1gkdA1 ARG 143 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.70 1gkdA1 ARG 143 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 1gkdA1 ARG 143 HG3 0.01 0.12 0.06 -0.04 1.67 1.82 1gkdA1 ARG 143 HD2 -0.23 -0.02 -0.01 -0.04 3.22 2.91 1gkdA1 ARG 143 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 1gkdA1 ALA 144 H 0.27 0.36 -0.42 -0.55 8.40 8.07 1gkdA1 ALA 144 HA 0.15 0.01 0.44 -0.75 4.34 4.18 1gkdA1 ALA 144 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 1gkdA1 PHE 145 H 0.07 0.52 -0.08 -0.55 8.34 8.30 1gkdA1 PHE 145 HA -0.16 0.06 0.41 -0.75 4.62 4.18 1gkdA1 PHE 145 HB2 -0.27 0.10 0.11 -0.04 3.15 3.05 1gkdA1 PHE 145 HB3 -0.82 -0.04 -0.06 -0.04 3.06 2.09 1gkdA1 PHE 145 HD2 -1.10 0.00 -0.11 -0.04 7.28 6.04 1gkdA1 PHE 145 HE2 -1.29 0.00 -0.13 -0.04 7.38 5.92 1gkdA1 PHE 145 HZ -1.18 0.02 -0.12 -0.04 7.32 5.99 1gkdA1 ALA 146 H 0.18 0.44 -0.32 -0.55 8.40 8.15 1gkdA1 ALA 146 HA 0.19 0.01 0.35 -0.75 4.34 4.13 1gkdA1 ALA 146 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1gkdA1 LEU 147 H 0.04 0.37 -0.43 -0.55 8.37 7.81 1gkdA1 LEU 147 HA -0.08 -0.00 0.39 -0.75 4.35 3.90 1gkdA1 LEU 147 HB2 -0.23 0.31 0.18 -0.04 1.64 1.86 1gkdA1 LEU 147 HB3 -0.82 -0.01 -0.06 -0.04 1.64 0.71 1gkdA1 LEU 147 HG -0.31 -0.11 0.05 -0.04 1.64 1.24 1gkdA1 LEU 147 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 1gkdA1 LEU 147 HD23 -0.38 -0.00 0.03 -0.04 0.89 0.49 1gkdA1 TRP 148 H 0.14 0.32 -0.23 -0.55 7.97 7.65 1gkdA1 TRP 148 HA 0.09 0.06 0.55 -0.75 4.62 4.56 1gkdA1 TRP 148 HB2 0.15 0.11 0.05 -0.04 3.23 3.49 1gkdA1 TRP 148 HB3 0.15 -0.01 -0.03 -0.04 3.23 3.30 1gkdA1 TRP 148 HD1 -0.01 0.04 -0.01 -0.04 7.22 7.20 1gkdA1 TRP 148 HE1 -0.00 0.17 0.01 -0.04 10.20 10.34 1gkdA1 TRP 148 HE3 0.07 0.01 -0.04 -0.04 7.59 7.59 1gkdA1 TRP 148 HZ2 -0.06 0.09 -0.08 -0.04 7.44 7.34 1gkdA1 TRP 148 HZ3 0.05 0.03 -0.09 -0.04 7.13 7.08 1gkdA1 TRP 148 HH2 -0.02 -0.09 -0.05 -0.04 7.19 6.99 1gkdA1 SER 149 H 0.40 0.41 -0.06 -0.55 8.46 8.67 1gkdA1 SER 149 HA 0.22 0.06 0.41 -0.75 4.49 4.42 1gkdA1 SER 149 HB2 0.14 0.20 0.11 -0.04 3.95 4.35 1gkdA1 SER 149 HB3 0.50 -0.09 -0.06 -0.04 3.93 4.23 1gkdA1 ALA 150 H 0.14 0.30 -0.49 -0.55 8.40 7.80 1gkdA1 ALA 150 HA 0.07 0.03 0.45 -0.75 4.34 4.14 1gkdA1 ALA 150 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1gkdA1 VAL 151 H 0.12 0.26 -0.34 -0.55 8.24 7.73 1gkdA1 VAL 151 HA 0.06 0.19 0.94 -0.75 4.13 4.57 1gkdA1 VAL 151 HB 0.09 -0.06 0.19 -0.04 2.12 2.30 1gkdA1 VAL 151 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1gkdA1 VAL 151 HG23 0.16 0.01 0.00 -0.04 0.95 1.08 1gkdA1 THR 152 H 0.09 0.42 -0.26 -0.55 8.28 7.98 1gkdA1 THR 152 HA 0.06 0.13 0.68 -0.75 4.39 4.51 1gkdA1 THR 152 HB -0.01 -0.02 0.17 -0.04 4.32 4.41 1gkdA1 THR 152 HG23 0.17 -0.02 -0.25 -0.04 1.22 1.07 1gkdA1 PRO 153 HA -0.01 0.16 0.65 -0.51 4.44 4.73 1gkdA1 PRO 153 HB2 0.04 -0.04 0.12 -0.04 2.28 2.36 1gkdA1 PRO 153 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1gkdA1 PRO 153 HG2 -0.45 0.02 -0.02 -0.04 2.03 1.53 1gkdA1 PRO 153 HG3 -0.03 0.13 0.05 -0.04 2.03 2.14 1gkdA1 PRO 153 HD2 -0.04 0.07 0.23 -0.04 3.68 3.89 1gkdA1 PRO 153 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 1gkdA1 LEU 154 H -0.16 0.00 -0.32 -0.55 8.37 7.35 1gkdA1 LEU 154 HA -0.29 0.13 0.62 -0.75 4.35 4.06 1gkdA1 LEU 154 HB2 -0.23 -0.04 -0.06 -0.04 1.64 1.27 1gkdA1 LEU 154 HB3 -0.69 0.04 0.07 -0.04 1.64 1.02 1gkdA1 LEU 154 HG -0.45 -0.06 0.03 -0.04 1.64 1.12 1gkdA1 LEU 154 HD13 -0.51 0.01 -0.04 -0.04 0.93 0.34 1gkdA1 LEU 154 HD23 -0.63 0.00 0.06 -0.04 0.89 0.28 1gkdA1 THR 155 H -0.48 0.61 0.45 -0.55 8.28 8.31 1gkdA1 THR 155 HA -0.19 0.15 0.76 -0.75 4.39 4.35 1gkdA1 THR 155 HB -0.08 -0.05 0.06 -0.04 4.32 4.20 1gkdA1 THR 155 HG23 -0.06 0.04 -0.19 -0.04 1.22 0.97 1gkdA1 PHE 156 H 0.02 0.20 0.13 -0.55 8.34 8.14 1gkdA1 PHE 156 HA -0.21 0.49 1.03 -0.75 4.62 5.18 1gkdA1 PHE 156 HB2 -0.22 -0.06 0.03 -0.04 3.15 2.86 1gkdA1 PHE 156 HB3 -0.68 -0.02 -0.09 -0.04 3.06 2.23 1gkdA1 PHE 156 HD2 -0.36 -0.02 -0.17 -0.04 7.28 6.69 1gkdA1 PHE 156 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 1gkdA1 PHE 156 HZ -0.03 0.03 -0.14 -0.04 7.32 7.13 1gkdA1 THR 157 H 0.00 0.66 0.35 -0.55 8.28 8.75 1gkdA1 THR 157 HA 0.04 0.14 1.01 -0.75 4.39 4.83 1gkdA1 THR 157 HB -0.05 0.00 0.00 -0.04 4.32 4.23 1gkdA1 THR 157 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1gkdA1 ARG 158 H -0.10 0.15 0.16 -0.55 8.46 8.12 1gkdA1 ARG 158 HA -0.99 0.20 0.79 -0.75 4.34 3.59 1gkdA1 ARG 158 HB2 -0.48 -0.02 0.10 -0.04 1.90 1.45 1gkdA1 ARG 158 HB3 -0.18 -0.04 0.17 -0.04 1.80 1.71 1gkdA1 ARG 158 HG2 -0.59 0.07 -0.15 -0.04 1.67 0.97 1gkdA1 ARG 158 HG3 -0.69 0.04 0.10 -0.04 1.67 1.08 1gkdA1 ARG 158 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1gkdA1 ARG 158 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1gkdA1 VAL 159 H -0.37 0.64 0.43 -0.55 8.24 8.39 1gkdA1 VAL 159 HA -0.10 0.18 0.85 -0.75 4.13 4.30 1gkdA1 VAL 159 HB -0.12 -0.16 0.12 -0.04 2.12 1.92 1gkdA1 VAL 159 HG13 -0.10 0.05 -0.21 -0.04 0.97 0.67 1gkdA1 VAL 159 HG23 -0.13 0.03 -0.17 -0.04 0.95 0.63 1gkdA1 TYR 160 H -0.01 0.11 0.11 -0.55 8.29 7.95 1gkdA1 TYR 160 HA -0.18 0.26 0.96 -0.75 4.56 4.85 1gkdA1 TYR 160 HB2 -0.09 -0.02 0.07 -0.04 3.06 2.98 1gkdA1 TYR 160 HB3 -0.01 0.03 0.20 -0.04 2.98 3.16 1gkdA1 TYR 160 HD2 0.10 -0.01 -0.05 -0.04 7.15 7.14 1gkdA1 TYR 160 HE2 0.08 0.02 -0.06 -0.04 6.85 6.84 1gkdA1 SER 161 H -0.47 0.10 0.01 -0.55 8.46 7.55 1gkdA1 SER 161 HA -0.72 0.29 0.94 -0.75 4.49 4.25 1gkdA1 SER 161 HB2 -0.26 -0.00 0.12 -0.04 3.95 3.77 1gkdA1 SER 161 HB3 -0.23 0.08 -0.04 -0.04 3.93 3.70 1gkdA1 ARG 162 H -0.48 0.00 0.12 -0.55 8.46 7.55 1gkdA1 ARG 162 HA -0.14 0.14 0.40 -0.75 4.34 3.98 1gkdA1 ARG 162 HB2 -0.06 0.00 0.01 -0.04 1.90 1.81 1gkdA1 ARG 162 HB3 0.12 0.07 0.11 -0.04 1.80 2.06 1gkdA1 ARG 162 HG2 0.10 0.03 0.02 -0.04 1.67 1.79 1gkdA1 ARG 162 HG3 -0.02 0.04 -0.00 -0.04 1.67 1.64 1gkdA1 ARG 162 HD2 -0.37 0.00 0.19 -0.04 3.22 3.00 1gkdA1 ARG 162 HD3 -0.09 0.03 0.05 -0.04 3.22 3.16 1gkdA1 ASP 163 H -0.20 -0.10 -0.63 -0.55 8.40 6.92 1gkdA1 ASP 163 HA -0.02 0.19 0.47 -0.75 4.63 4.51 1gkdA1 ASP 163 HB2 -0.10 -0.08 -0.06 -0.04 2.71 2.43 1gkdA1 ASP 163 HB3 -0.06 0.05 0.07 -0.04 2.70 2.72 1gkdA1 ALA 164 H -0.02 0.16 -0.62 -0.55 8.40 7.37 1gkdA1 ALA 164 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 1gkdA1 ALA 164 HB3 0.12 -0.01 -0.30 -0.04 1.41 1.17 1gkdA1 ASP 165 H -0.05 0.04 0.14 -0.55 8.40 7.99 1gkdA1 ASP 165 HA 0.03 0.12 0.52 -0.75 4.63 4.55 1gkdA1 ASP 165 HB2 -0.37 0.05 0.27 -0.04 2.71 2.62 1gkdA1 ASP 165 HB3 -0.89 0.08 0.07 -0.04 2.70 1.92 1gkdA1 ILE 166 H 0.03 0.47 0.20 -0.55 8.25 8.39 1gkdA1 ILE 166 HA 0.20 0.31 0.78 -0.75 4.18 4.72 1gkdA1 ILE 166 HB 0.08 -0.12 0.14 -0.04 1.89 1.95 1gkdA1 ILE 166 HG12 0.28 0.34 -0.06 -0.04 1.49 2.01 1gkdA1 ILE 166 HG13 -0.04 -0.13 -0.18 -0.04 1.21 0.81 1gkdA1 ILE 166 HG23 0.17 0.01 -0.19 -0.04 0.93 0.88 1gkdA1 ILE 166 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.82 1gkdA1 VAL 167 H 0.20 0.32 0.03 -0.55 8.24 8.24 1gkdA1 VAL 167 HA 0.19 0.08 0.94 -0.75 4.13 4.59 1gkdA1 VAL 167 HB 0.21 0.01 0.09 -0.04 2.12 2.39 1gkdA1 VAL 167 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1gkdA1 VAL 167 HG23 0.37 0.03 -0.15 -0.04 0.95 1.15 1gkdA1 ILE 168 H -0.05 0.71 0.45 -0.55 8.25 8.80 1gkdA1 ILE 168 HA 0.10 0.37 0.99 -0.75 4.18 4.89 1gkdA1 ILE 168 HB -0.17 -0.09 0.19 -0.04 1.89 1.78 1gkdA1 ILE 168 HG12 0.09 0.07 -0.11 -0.04 1.49 1.51 1gkdA1 ILE 168 HG13 0.07 0.02 -0.25 -0.04 1.21 1.01 1gkdA1 ILE 168 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1gkdA1 ILE 168 HD13 -0.40 -0.02 -0.12 -0.04 0.88 0.30 1gkdA1 GLN 169 H 0.12 0.61 0.41 -0.55 8.47 9.07 1gkdA1 GLN 169 HA -0.03 0.02 0.87 -0.75 4.36 4.46 1gkdA1 GLN 169 HB2 -0.06 0.04 -0.16 -0.04 2.15 1.92 1gkdA1 GLN 169 HB3 -0.00 0.06 -0.06 -0.04 2.02 1.98 1gkdA1 GLN 169 HG2 -0.03 -0.07 -0.61 -0.04 2.40 1.65 1gkdA1 GLN 169 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.28 1gkdA1 GLN 169 HE21 0.05 0.23 0.02 -0.04 6.97 7.23 1gkdA1 GLN 169 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.54 1gkdA1 PHE 170 H 0.23 0.18 0.09 -0.55 8.34 8.29 1gkdA1 PHE 170 HA 0.13 0.21 0.96 -0.75 4.62 5.16 1gkdA1 PHE 170 HB2 0.03 0.02 -0.07 -0.04 3.15 3.09 1gkdA1 PHE 170 HB3 0.08 0.00 -0.08 -0.04 3.06 3.02 1gkdA1 PHE 170 HD2 -0.01 0.09 -0.22 -0.04 7.28 7.10 1gkdA1 PHE 170 HE2 -0.50 0.05 -0.05 -0.04 7.38 6.83 1gkdA1 PHE 170 HZ -0.52 -0.00 -0.05 -0.04 7.32 6.70 1gkdA1 GLY 171 H 0.19 0.60 0.32 -0.55 8.43 8.99 1gkdA1 GLY 171 HA2 0.14 0.22 0.93 -0.51 4.01 4.78 1gkdA1 GLY 171 HA3 0.03 0.07 0.20 -0.51 4.01 3.81 1gkdA1 VAL 172 H 0.16 0.31 0.09 -0.55 8.24 8.25 1gkdA1 VAL 172 HA 0.19 0.02 0.90 -0.75 4.13 4.49 1gkdA1 VAL 172 HB 0.11 0.06 0.04 -0.04 2.12 2.30 1gkdA1 VAL 172 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.93 1gkdA1 VAL 172 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.83 1gkdA1 ALA 173 H 0.22 0.03 0.07 -0.55 8.40 8.17 1gkdA1 ALA 173 HA 0.18 0.22 0.33 -0.75 4.34 4.31 1gkdA1 ALA 173 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 1gkdA1 GLU 174 H 0.10 0.11 0.20 -0.55 8.60 8.46 1gkdA1 GLU 174 HA 0.04 0.00 0.54 -0.75 4.29 4.12 1gkdA1 GLU 174 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 1gkdA1 GLU 174 HB3 -0.01 0.05 0.05 -0.04 1.99 2.03 1gkdA1 GLU 174 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1gkdA1 GLU 174 HG3 0.04 -0.03 0.11 -0.04 2.34 2.42 1gkdA1 HIS 175 H -0.39 0.12 0.02 -0.55 8.41 7.61 1gkdA1 HIS 175 HA 0.03 0.24 0.89 -0.75 4.63 5.04 1gkdA1 HIS 175 HB2 0.00 -0.00 0.12 -0.04 3.26 3.35 1gkdA1 HIS 175 HB3 0.06 -0.00 -0.22 -0.04 3.20 3.00 1gkdA1 HIS 175 HD2 -0.24 -0.00 -0.15 -0.04 6.97 6.54 1gkdA1 HIS 175 HE1 -0.80 0.24 -0.09 -0.04 7.75 7.06 1gkdA1 GLY 176 H -0.12 0.18 -0.12 -0.55 8.43 7.82 1gkdA1 GLY 176 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1gkdA1 GLY 176 HA3 -0.03 0.20 0.95 -0.51 4.01 4.62 1gkdA1 ASP 177 H -0.08 0.13 -0.11 -0.55 8.40 7.79 1gkdA1 ASP 177 HA -0.01 0.12 0.38 -0.75 4.63 4.37 1gkdA1 ASP 177 HB2 0.25 -0.06 0.09 -0.04 2.71 2.94 1gkdA1 ASP 177 HB3 0.12 0.07 0.04 -0.04 2.70 2.89 1gkdA1 GLY 178 H -0.02 0.17 0.03 -0.55 8.43 8.07 1gkdA1 GLY 178 HA2 -0.16 0.19 0.68 -0.51 4.01 4.21 1gkdA1 GLY 178 HA3 -0.31 0.03 0.37 -0.51 4.01 3.58 1gkdA1 TYR 179 H 0.04 0.09 -0.66 -0.55 8.29 7.21 1gkdA1 TYR 179 HA 0.05 0.22 0.70 -0.75 4.56 4.78 1gkdA1 TYR 179 HB2 0.19 -0.06 0.01 -0.04 3.06 3.15 1gkdA1 TYR 179 HB3 0.11 0.06 -0.01 -0.04 2.98 3.11 1gkdA1 TYR 179 HD2 0.17 -0.06 -0.12 -0.04 7.15 7.10 1gkdA1 TYR 179 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.81 1gkdA1 PRO 180 HA 0.06 0.13 0.32 -0.51 4.44 4.44 1gkdA1 PRO 180 HB2 0.08 0.08 -0.22 -0.04 2.28 2.18 1gkdA1 PRO 180 HB3 0.04 -0.11 -0.10 -0.04 2.02 1.80 1gkdA1 PRO 180 HG2 0.05 0.07 -0.05 -0.04 2.03 2.06 1gkdA1 PRO 180 HG3 0.02 0.02 -0.03 -0.04 2.03 1.99 1gkdA1 PRO 180 HD2 0.01 0.20 -0.04 -0.04 3.68 3.80 1gkdA1 PRO 180 HD3 -0.04 0.08 -0.14 -0.04 3.65 3.51 1gkdA1 PHE 181 H 0.14 0.37 0.08 -0.55 8.34 8.38 1gkdA1 PHE 181 HA 0.05 0.18 0.50 -0.75 4.62 4.59 1gkdA1 PHE 181 HB2 0.03 -0.18 0.08 -0.04 3.15 3.04 1gkdA1 PHE 181 HB3 -0.00 -0.00 0.10 -0.04 3.06 3.11 1gkdA1 PHE 181 HD2 -0.14 -0.00 -0.22 -0.04 7.28 6.88 1gkdA1 PHE 181 HE2 -0.59 -0.03 -0.27 -0.04 7.38 6.45 1gkdA1 PHE 181 HZ -0.39 0.00 -0.43 -0.04 7.32 6.47 1gkdA1 ASP 182 H 0.18 0.24 0.11 -0.55 8.40 8.37 1gkdA1 ASP 182 HA 0.09 0.20 0.96 -0.75 4.63 5.13 1gkdA1 ASP 182 HB2 0.04 -0.00 0.18 -0.04 2.71 2.89 1gkdA1 ASP 182 HB3 0.07 0.02 -0.03 -0.04 2.70 2.73 1gkdA1 GLY 183 H 0.09 -0.08 -0.16 -0.55 8.43 7.74 1gkdA1 GLY 183 HA2 0.03 -0.09 0.32 -0.51 4.01 3.76 1gkdA1 GLY 183 HA3 0.02 0.12 0.47 -0.51 4.01 4.10 1gkdA1 LYS 184 H -0.02 0.04 0.13 -0.55 8.42 8.02 1gkdA1 LYS 184 HA -0.07 -0.03 0.19 -0.75 4.32 3.65 1gkdA1 LYS 184 HB2 -0.04 0.04 0.16 -0.04 1.87 2.00 1gkdA1 LYS 184 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.80 1gkdA1 LYS 184 HG2 -0.03 0.01 -0.17 -0.04 1.46 1.22 1gkdA1 LYS 184 HG3 -0.07 -0.04 0.10 -0.04 1.46 1.41 1gkdA1 LYS 184 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 1gkdA1 LYS 184 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1gkdA1 LYS 184 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1gkdA1 LYS 184 HE3 -0.08 -0.05 0.04 -0.04 2.99 2.85 1gkdA1 ASP 185 H -0.08 -0.03 0.07 -0.55 8.40 7.81 1gkdA1 ASP 185 HA -0.07 -0.03 0.27 -0.75 4.63 4.06 1gkdA1 ASP 185 HB2 -0.01 0.28 0.02 -0.04 2.71 2.96 1gkdA1 ASP 185 HB3 0.00 -0.13 0.17 -0.04 2.70 2.70 1gkdA1 GLY 186 H -0.04 0.06 0.11 -0.55 8.43 8.01 1gkdA1 GLY 186 HA2 -0.04 -0.00 0.33 -0.51 4.01 3.79 1gkdA1 GLY 186 HA3 -0.03 0.14 0.59 -0.51 4.01 4.20 1gkdA1 LEU 187 H -0.02 0.15 0.14 -0.55 8.37 8.08 1gkdA1 LEU 187 HA -0.07 0.05 0.47 -0.75 4.35 4.04 1gkdA1 LEU 187 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 1gkdA1 LEU 187 HB3 0.07 -0.09 0.15 -0.04 1.64 1.72 1gkdA1 LEU 187 HG 0.05 -0.07 -0.31 -0.04 1.64 1.27 1gkdA1 LEU 187 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 1gkdA1 LEU 187 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.93 1gkdA1 LEU 188 H -0.15 0.17 0.23 -0.55 8.37 8.07 1gkdA1 LEU 188 HA -0.28 0.10 0.57 -0.75 4.35 3.99 1gkdA1 LEU 188 HB2 -0.15 0.05 0.11 -0.04 1.64 1.61 1gkdA1 LEU 188 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 1gkdA1 LEU 188 HG -0.36 0.16 0.08 -0.04 1.64 1.48 1gkdA1 LEU 188 HD13 -0.61 -0.01 0.00 -0.04 0.93 0.27 1gkdA1 LEU 188 HD23 -1.07 -0.02 -0.13 -0.04 0.89 -0.36 1gkdA1 ALA 189 H -0.12 0.30 0.14 -0.55 8.40 8.18 1gkdA1 ALA 189 HA -0.29 0.02 0.44 -0.75 4.34 3.76 1gkdA1 ALA 189 HB3 -0.39 0.10 0.06 -0.04 1.41 1.14 1gkdA1 HIS 190 H -0.17 0.54 0.33 -0.55 8.41 8.56 1gkdA1 HIS 190 HA -0.23 0.12 0.61 -0.75 4.63 4.38 1gkdA1 HIS 190 HB2 -0.76 0.10 0.10 -0.04 3.26 2.66 1gkdA1 HIS 190 HB3 -0.33 0.05 -0.14 -0.04 3.20 2.74 1gkdA1 HIS 190 HD2 -0.25 0.01 -0.15 -0.04 6.97 6.54 1gkdA1 HIS 190 HE1 0.60 -0.08 -0.13 -0.04 7.75 8.10 1gkdA1 ALA 191 H -0.23 0.29 0.23 -0.55 8.40 8.15 1gkdA1 ALA 191 HA -0.16 0.18 0.90 -0.75 4.34 4.51 1gkdA1 ALA 191 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 1gkdA1 PHE 192 H 0.19 0.51 0.14 -0.55 8.34 8.63 1gkdA1 PHE 192 HA -0.10 0.22 0.97 -0.75 4.62 4.95 1gkdA1 PHE 192 HB2 -0.08 -0.13 0.14 -0.04 3.15 3.04 1gkdA1 PHE 192 HB3 -0.20 0.03 0.04 -0.04 3.06 2.89 1gkdA1 PHE 192 HD2 -0.37 0.11 -0.04 -0.04 7.28 6.94 1gkdA1 PHE 192 HE2 -0.57 -0.05 -0.14 -0.04 7.38 6.59 1gkdA1 PHE 192 HZ -0.00 -0.11 -0.13 -0.04 7.32 7.04 1gkdA1 PRO 193 HA -0.07 0.33 0.39 -0.51 4.44 4.58 1gkdA1 PRO 193 HB2 -0.13 -0.00 -0.02 -0.04 2.28 2.09 1gkdA1 PRO 193 HB3 -0.12 0.09 0.08 -0.04 2.02 2.03 1gkdA1 PRO 193 HG2 -0.11 -0.15 -0.03 -0.04 2.03 1.71 1gkdA1 PRO 193 HG3 -0.10 0.27 -0.08 -0.04 2.03 2.08 1gkdA1 PRO 193 HD2 -0.05 0.03 0.12 -0.04 3.68 3.74 1gkdA1 PRO 193 HD3 -0.10 0.21 0.17 -0.04 3.65 3.90 1gkdA1 PRO 194 HA -1.09 0.09 0.29 -0.51 4.44 3.23 1gkdA1 PRO 194 HB2 -0.72 -0.06 -0.43 -0.04 2.28 1.02 1gkdA1 PRO 194 HB3 -2.22 -0.07 -0.19 -0.04 2.02 -0.51 1gkdA1 PRO 194 HG2 -0.43 0.09 -0.22 -0.04 2.03 1.42 1gkdA1 PRO 194 HG3 -0.63 0.32 -0.12 -0.04 2.03 1.56 1gkdA1 PRO 194 HD2 -0.26 0.16 0.12 -0.04 3.68 3.66 1gkdA1 PRO 194 HD3 -0.17 0.20 0.07 -0.04 3.65 3.71 1gkdA1 GLY 195 H -0.93 0.28 0.08 -0.55 8.43 7.32 1gkdA1 GLY 195 HA2 -0.21 -0.05 0.26 -0.51 4.01 3.49 1gkdA1 GLY 195 HA3 -0.18 0.12 0.55 -0.51 4.01 3.99 1gkdA1 PRO 196 HA 0.12 0.21 0.68 -0.51 4.44 4.94 1gkdA1 PRO 196 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1gkdA1 PRO 196 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 1gkdA1 PRO 196 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 1gkdA1 PRO 196 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1gkdA1 PRO 196 HD2 -0.06 0.11 0.21 -0.04 3.68 3.90 1gkdA1 PRO 196 HD3 -0.03 0.10 0.15 -0.04 3.65 3.83 1gkdA1 GLY 197 H 0.06 0.10 0.16 -0.55 8.43 8.20 1gkdA1 GLY 197 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 1gkdA1 GLY 197 HA3 -0.01 -0.06 0.43 -0.51 4.01 3.86 1gkdA1 ILE 198 H -0.09 0.05 0.19 -0.55 8.25 7.85 1gkdA1 ILE 198 HA -0.06 0.07 0.39 -0.75 4.18 3.83 1gkdA1 ILE 198 HB -0.17 -0.06 0.10 -0.04 1.89 1.72 1gkdA1 ILE 198 HG12 -1.22 0.03 -0.06 -0.04 1.49 0.20 1gkdA1 ILE 198 HG13 -0.16 0.02 0.06 -0.04 1.21 1.09 1gkdA1 ILE 198 HG23 -0.45 0.00 -0.08 -0.04 0.93 0.35 1gkdA1 ILE 198 HD13 -0.16 -0.02 -0.04 -0.04 0.88 0.62 1gkdA1 GLN 199 H -0.11 0.22 -0.36 -0.55 8.47 7.68 1gkdA1 GLN 199 HA -0.07 -0.09 0.25 -0.75 4.36 3.70 1gkdA1 GLN 199 HB2 -0.04 -0.02 -0.57 -0.04 2.15 1.48 1gkdA1 GLN 199 HB3 -0.11 0.29 -0.39 -0.04 2.02 1.77 1gkdA1 GLN 199 HG2 -0.11 -0.03 0.01 -0.04 2.40 2.23 1gkdA1 GLN 199 HG3 -0.10 -0.07 -0.05 -0.04 2.39 2.12 1gkdA1 GLN 199 HE21 -0.15 -0.02 -0.06 -0.04 6.97 6.70 1gkdA1 GLN 199 HE22 -0.19 -0.09 -0.04 -0.04 7.69 7.33 1gkdA1 GLY 200 H 0.16 0.11 -0.13 -0.55 8.43 8.03 1gkdA1 GLY 200 HA2 0.26 0.15 0.32 -0.51 4.01 4.23 1gkdA1 GLY 200 HA3 0.48 0.12 0.64 -0.51 4.01 4.74 1gkdA1 ASP 201 H 0.19 0.45 -0.27 -0.55 8.40 8.22 1gkdA1 ASP 201 HA 0.22 -0.05 0.55 -0.75 4.63 4.59 1gkdA1 ASP 201 HB2 0.14 0.02 0.12 -0.04 2.71 2.94 1gkdA1 ASP 201 HB3 0.26 0.03 0.14 -0.04 2.70 3.08 1gkdA1 ALA 202 H 0.20 0.52 0.29 -0.55 8.40 8.87 1gkdA1 ALA 202 HA -0.02 0.22 1.02 -0.75 4.34 4.81 1gkdA1 ALA 202 HB3 0.09 -0.01 -0.06 -0.04 1.41 1.39 1gkdA1 HIS 203 H -0.02 0.70 0.36 -0.55 8.41 8.91 1gkdA1 HIS 203 HA 0.05 0.29 1.09 -0.75 4.63 5.31 1gkdA1 HIS 203 HB2 0.22 0.01 0.09 -0.04 3.26 3.54 1gkdA1 HIS 203 HB3 0.19 -0.04 -0.03 -0.04 3.20 3.28 1gkdA1 HIS 203 HD2 0.18 0.17 -0.50 -0.04 6.97 6.77 1gkdA1 HIS 203 HE1 0.33 -0.08 -0.10 -0.04 7.75 7.86 1gkdA1 PHE 204 H 0.07 0.59 0.44 -0.55 8.34 8.89 1gkdA1 PHE 204 HA -0.23 0.19 1.08 -0.75 4.62 4.91 1gkdA1 PHE 204 HB2 -0.97 -0.08 0.06 -0.04 3.15 2.12 1gkdA1 PHE 204 HB3 -0.50 0.04 -0.02 -0.04 3.06 2.54 1gkdA1 PHE 204 HD2 -0.70 0.05 -0.13 -0.04 7.28 6.46 1gkdA1 PHE 204 HE2 -0.34 0.00 -0.23 -0.04 7.38 6.77 1gkdA1 PHE 204 HZ -0.46 0.01 -0.10 -0.04 7.32 6.72 1gkdA1 ASP 205 H -0.36 0.61 0.31 -0.55 8.40 8.41 1gkdA1 ASP 205 HA -0.79 0.15 0.66 -0.75 4.63 3.90 1gkdA1 ASP 205 HB2 -1.42 0.07 0.03 -0.04 2.71 1.35 1gkdA1 ASP 205 HB3 -0.35 0.08 0.24 -0.04 2.70 2.62 1gkdA1 ASP 206 H 0.12 0.70 0.36 -0.55 8.40 9.03 1gkdA1 ASP 206 HA 0.49 0.16 0.60 -0.75 4.63 5.13 1gkdA1 ASP 206 HB2 0.31 0.02 0.00 -0.04 2.71 3.00 1gkdA1 ASP 206 HB3 0.16 0.01 -0.05 -0.04 2.70 2.78 1gkdA1 ASP 207 H 0.00 0.08 -0.33 -0.55 8.40 7.60 1gkdA1 ASP 207 HA 0.01 0.14 0.60 -0.75 4.63 4.61 1gkdA1 ASP 207 HB2 -0.01 0.01 -0.05 -0.04 2.71 2.62 1gkdA1 ASP 207 HB3 -0.02 -0.05 -0.07 -0.04 2.70 2.52 1gkdA1 GLU 208 H -0.12 0.24 -0.46 -0.55 8.60 7.71 1gkdA1 GLU 208 HA -0.24 0.02 0.61 -0.75 4.29 3.93 1gkdA1 GLU 208 HB2 -1.11 0.11 -0.02 -0.04 2.09 1.03 1gkdA1 GLU 208 HB3 -0.82 -0.07 -0.01 -0.04 1.99 1.05 1gkdA1 GLU 208 HG2 -0.26 -0.10 -0.06 -0.04 2.34 1.88 1gkdA1 GLU 208 HG3 -0.44 0.09 0.08 -0.04 2.34 2.03 1gkdA1 LEU 209 H -0.28 0.10 0.12 -0.55 8.37 7.76 1gkdA1 LEU 209 HA -0.16 0.15 0.71 -0.75 4.35 4.30 1gkdA1 LEU 209 HB2 -0.13 0.04 0.06 -0.04 1.64 1.57 1gkdA1 LEU 209 HB3 -0.19 -0.11 0.20 -0.04 1.64 1.50 1gkdA1 LEU 209 HG -0.08 0.05 -0.28 -0.04 1.64 1.29 1gkdA1 LEU 209 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 1gkdA1 LEU 209 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.64 1gkdA1 TRP 210 H 0.02 0.18 0.13 -0.55 7.97 7.75 1gkdA1 TRP 210 HA 0.06 0.19 0.81 -0.75 4.62 4.93 1gkdA1 TRP 210 HB2 -0.00 -0.09 0.09 -0.04 3.23 3.19 1gkdA1 TRP 210 HB3 0.03 -0.00 0.00 -0.04 3.23 3.22 1gkdA1 TRP 210 HD1 0.07 -0.07 0.01 -0.04 7.22 7.18 1gkdA1 TRP 210 HE1 0.16 0.16 -0.22 -0.04 10.20 10.26 1gkdA1 TRP 210 HE3 0.08 0.14 -0.15 -0.04 7.59 7.62 1gkdA1 TRP 210 HZ2 -0.04 0.11 0.06 -0.04 7.44 7.53 1gkdA1 TRP 210 HZ3 0.02 -0.02 -0.31 -0.04 7.13 6.78 1gkdA1 TRP 210 HH2 -0.09 0.01 -0.11 -0.04 7.19 6.96 1gkdA1 SER 211 H 0.30 0.65 0.26 -0.55 8.46 9.12 1gkdA1 SER 211 HA 0.10 0.12 0.56 -0.75 4.49 4.51 1gkdA1 SER 211 HB2 0.02 0.02 -0.34 -0.04 3.95 3.61 1gkdA1 SER 211 HB3 0.03 0.10 -0.26 -0.04 3.93 3.76 1gkdA1 LEU 212 H 0.05 0.40 0.10 -0.55 8.37 8.38 1gkdA1 LEU 212 HA 0.19 -0.06 0.68 -0.75 4.35 4.40 1gkdA1 LEU 212 HB2 0.05 0.04 -0.02 -0.04 1.64 1.66 1gkdA1 LEU 212 HB3 0.08 0.00 0.03 -0.04 1.64 1.71 1gkdA1 LEU 212 HG 0.07 0.01 -0.45 -0.04 1.64 1.22 1gkdA1 LEU 212 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 1gkdA1 LEU 212 HD23 0.12 -0.01 0.13 -0.04 0.89 1.09 1gkdA1 GLY 213 H 0.27 0.02 0.12 -0.55 8.43 8.30 1gkdA1 GLY 213 HA2 0.29 0.01 0.32 -0.51 4.01 4.11 1gkdA1 GLY 213 HA3 0.06 0.11 0.49 -0.51 4.01 4.15 1gkdA1 LYS 214 H -0.09 0.05 0.16 -0.55 8.42 7.98 1gkdA1 LYS 214 HA -0.79 0.09 0.53 -0.75 4.32 3.39 1gkdA1 LYS 214 HB2 -0.10 -0.02 0.12 -0.04 1.87 1.82 1gkdA1 LYS 214 HB3 -0.17 0.01 0.01 -0.04 1.79 1.61 1gkdA1 LYS 214 HG2 -0.22 0.04 0.01 -0.04 1.46 1.24 1gkdA1 LYS 214 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1gkdA1 LYS 214 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1gkdA1 LYS 214 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 1gkdA1 LYS 214 HE2 0.08 -0.03 0.02 -0.04 2.99 3.02 1gkdA1 LYS 214 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1gkdA1 GLY 215 H -0.26 0.12 0.15 -0.55 8.43 7.89 1gkdA1 GLY 215 HA2 -0.11 -0.05 0.30 -0.51 4.01 3.63 1gkdA1 GLY 215 HA3 -0.11 0.24 0.85 -0.51 4.01 4.48 1gkdA1 GLN 391 H -0.10 0.05 0.12 -0.55 8.47 8.00 1gkdA1 GLN 391 HA -0.16 0.09 0.50 -0.75 4.36 4.03 1gkdA1 GLN 391 HB2 -0.12 -0.01 0.12 -0.04 2.15 2.10 1gkdA1 GLN 391 HB3 -0.09 -0.03 0.14 -0.04 2.02 1.99 1gkdA1 GLN 391 HG2 -0.13 0.02 -0.28 -0.04 2.40 1.96 1gkdA1 GLN 391 HG3 -0.09 -0.01 -0.03 -0.04 2.39 2.22 1gkdA1 GLN 391 HE21 -0.06 0.02 0.00 -0.04 6.97 6.89 1gkdA1 GLN 391 HE22 -0.07 -0.02 0.05 -0.04 7.69 7.61 1gkdA1 GLY 392 H -0.31 0.02 0.14 -0.55 8.43 7.73 1gkdA1 GLY 392 HA2 -0.35 -0.05 0.39 -0.51 4.01 3.49 1gkdA1 GLY 392 HA3 -0.17 0.17 0.57 -0.51 4.01 4.06 1gkdA1 TYR 393 H -0.18 0.55 0.27 -0.55 8.29 8.38 1gkdA1 TYR 393 HA -0.12 0.19 0.85 -0.75 4.56 4.74 1gkdA1 TYR 393 HB2 -0.64 -0.00 0.01 -0.04 3.06 2.39 1gkdA1 TYR 393 HB3 -0.37 0.02 -0.06 -0.04 2.98 2.54 1gkdA1 TYR 393 HD2 -1.07 -0.00 -0.01 -0.04 7.15 6.03 1gkdA1 TYR 393 HE2 -0.25 -0.02 -0.00 -0.04 6.85 6.54 1gkdA1 SER 394 H 0.44 0.17 0.06 -0.55 8.46 8.58 1gkdA1 SER 394 HA 0.31 0.25 0.36 -0.75 4.49 4.66 1gkdA1 SER 394 HB2 0.50 0.16 0.09 -0.04 3.95 4.67 1gkdA1 SER 394 HB3 0.51 0.02 0.19 -0.04 3.93 4.61 1gkdA1 LEU 395 H 0.29 0.71 0.40 -0.55 8.37 9.23 1gkdA1 LEU 395 HA -0.05 0.07 0.33 -0.75 4.35 3.95 1gkdA1 LEU 395 HB2 0.02 0.03 0.11 -0.04 1.64 1.77 1gkdA1 LEU 395 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1gkdA1 LEU 395 HG -0.48 0.00 -0.18 -0.04 1.64 0.94 1gkdA1 LEU 395 HD13 -1.07 0.00 -0.02 -0.04 0.93 -0.20 1gkdA1 LEU 395 HD23 -0.44 0.00 -0.06 -0.04 0.89 0.35 1gkdA1 PHE 396 H 0.25 0.08 -0.12 -0.55 8.34 8.01 1gkdA1 PHE 396 HA -0.03 0.14 0.36 -0.75 4.62 4.33 1gkdA1 PHE 396 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 1gkdA1 PHE 396 HB3 0.07 -0.10 0.12 -0.04 3.06 3.11 1gkdA1 PHE 396 HD2 0.02 0.04 0.01 -0.04 7.28 7.30 1gkdA1 PHE 396 HE2 -0.02 0.07 -0.26 -0.04 7.38 7.12 1gkdA1 PHE 396 HZ -0.05 0.04 -0.06 -0.04 7.32 7.21 1gkdA1 LEU 397 H 0.17 0.04 -0.15 -0.55 8.37 7.89 1gkdA1 LEU 397 HA -0.41 0.11 0.46 -0.75 4.35 3.75 1gkdA1 LEU 397 HB2 0.25 -0.02 0.11 -0.04 1.64 1.94 1gkdA1 LEU 397 HB3 0.02 0.11 0.03 -0.04 1.64 1.76 1gkdA1 LEU 397 HG 0.16 -0.14 0.08 -0.04 1.64 1.70 1gkdA1 LEU 397 HD13 -0.10 0.07 0.13 -0.04 0.93 0.99 1gkdA1 LEU 397 HD23 -0.24 0.05 0.03 -0.04 0.89 0.69 1gkdA1 VAL 398 H 0.18 0.44 -0.17 -0.55 8.24 8.13 1gkdA1 VAL 398 HA 0.12 0.11 0.41 -0.75 4.13 4.02 1gkdA1 VAL 398 HB 0.20 0.05 0.01 -0.04 2.12 2.34 1gkdA1 VAL 398 HG13 0.14 0.00 -0.19 -0.04 0.97 0.89 1gkdA1 VAL 398 HG23 0.33 0.01 -0.06 -0.04 0.95 1.20 1gkdA1 ALA 399 H -0.02 0.49 -0.22 -0.55 8.40 8.10 1gkdA1 ALA 399 HA -0.18 0.01 0.35 -0.75 4.34 3.76 1gkdA1 ALA 399 HB3 -0.24 0.03 0.04 -0.04 1.41 1.20 1gkdA1 ALA 400 H -0.24 0.44 -0.21 -0.55 8.40 7.84 1gkdA1 ALA 400 HA 0.07 0.04 0.32 -0.75 4.34 4.01 1gkdA1 ALA 400 HB3 -0.27 0.04 0.10 -0.04 1.41 1.24 1gkdA1 HIS 401 H 0.06 0.35 -0.34 -0.55 8.41 7.94 1gkdA1 HIS 401 HA 0.09 0.01 0.34 -0.75 4.63 4.31 1gkdA1 HIS 401 HB2 0.02 0.07 0.09 -0.04 3.26 3.39 1gkdA1 HIS 401 HB3 -0.00 0.08 0.11 -0.04 3.20 3.34 1gkdA1 HIS 401 HD2 0.09 -0.05 -0.32 -0.04 6.97 6.65 1gkdA1 HIS 401 HE1 0.08 0.05 -0.49 -0.04 7.75 7.35 1gkdA1 GLN 402 H -0.05 0.52 -0.12 -0.55 8.47 8.28 1gkdA1 GLN 402 HA 0.07 0.04 0.35 -0.75 4.36 4.07 1gkdA1 GLN 402 HB2 -0.38 0.05 0.04 -0.04 2.15 1.81 1gkdA1 GLN 402 HB3 -0.18 -0.03 -0.10 -0.04 2.02 1.67 1gkdA1 GLN 402 HG2 -0.20 0.33 -0.06 -0.04 2.40 2.43 1gkdA1 GLN 402 HG3 -0.77 -0.07 -0.17 -0.04 2.39 1.35 1gkdA1 GLN 402 HE21 0.12 0.05 -0.18 -0.04 6.97 6.92 1gkdA1 GLN 402 HE22 0.06 0.06 -0.10 -0.04 7.69 7.67 1gkdA1 PHE 403 H -0.25 0.70 -0.20 -0.55 8.34 8.05 1gkdA1 PHE 403 HA -0.06 0.04 0.34 -0.75 4.62 4.19 1gkdA1 PHE 403 HB2 -0.00 0.12 -0.01 -0.04 3.15 3.22 1gkdA1 PHE 403 HB3 -0.19 -0.05 -0.05 -0.04 3.06 2.73 1gkdA1 PHE 403 HD2 -0.36 0.00 -0.26 -0.04 7.28 6.62 1gkdA1 PHE 403 HE2 -0.46 -0.01 -0.08 -0.04 7.38 6.79 1gkdA1 PHE 403 HZ -0.75 -0.08 -0.08 -0.04 7.32 6.37 1gkdA1 GLY 404 H -0.03 0.33 -0.53 -0.55 8.43 7.64 1gkdA1 GLY 404 HA2 -0.98 -0.01 0.37 -0.51 4.01 2.87 1gkdA1 GLY 404 HA3 -0.36 0.05 0.24 -0.51 4.01 3.44 1gkdA1 HIS 405 H -0.21 0.34 -0.23 -0.55 8.41 7.77 1gkdA1 HIS 405 HA -0.13 0.27 0.47 -0.75 4.63 4.49 1gkdA1 HIS 405 HB2 -0.08 0.09 0.08 -0.04 3.26 3.31 1gkdA1 HIS 405 HB3 -0.09 0.01 -0.16 -0.04 3.20 2.91 1gkdA1 HIS 405 HD2 -0.05 -0.10 -0.06 -0.04 6.97 6.72 1gkdA1 HIS 405 HE1 -0.51 -0.16 -0.14 -0.04 7.75 6.89 1gkdA1 ALA 406 H 0.10 0.38 -0.21 -0.55 8.40 8.12 1gkdA1 ALA 406 HA 0.16 0.24 0.38 -0.75 4.34 4.36 1gkdA1 ALA 406 HB3 0.26 0.00 0.07 -0.04 1.41 1.70 1gkdA1 LEU 407 H -0.02 0.28 -0.66 -0.55 8.37 7.42 1gkdA1 LEU 407 HA 0.38 0.06 0.76 -0.75 4.35 4.80 1gkdA1 LEU 407 HB2 -0.25 0.10 0.11 -0.04 1.64 1.56 1gkdA1 LEU 407 HB3 0.02 -0.09 0.12 -0.04 1.64 1.65 1gkdA1 LEU 407 HG -0.08 0.25 -0.05 -0.04 1.64 1.71 1gkdA1 LEU 407 HD13 -0.43 -0.04 -0.07 -0.04 0.93 0.35 1gkdA1 LEU 407 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.01 1gkdA1 GLY 408 H -0.02 0.43 -0.20 -0.55 8.43 8.09 1gkdA1 GLY 408 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 1gkdA1 GLY 408 HA3 -0.04 0.15 0.95 -0.51 4.01 4.56 1gkdA1 LEU 409 H -0.10 0.38 0.08 -0.55 8.37 8.19 1gkdA1 LEU 409 HA -0.03 0.03 0.48 -0.75 4.35 4.07 1gkdA1 LEU 409 HB2 -0.23 0.03 -0.11 -0.04 1.64 1.30 1gkdA1 LEU 409 HB3 -0.08 0.04 -0.03 -0.04 1.64 1.52 1gkdA1 LEU 409 HG -0.18 0.05 -0.05 -0.04 1.64 1.43 1gkdA1 LEU 409 HD13 -0.12 -0.04 -0.01 -0.04 0.93 0.71 1gkdA1 LEU 409 HD23 0.03 -0.01 -0.27 -0.04 0.89 0.60 1gkdA1 ASP 410 H -0.01 0.04 0.13 -0.55 8.40 8.02 1gkdA1 ASP 410 HA 0.03 0.21 0.78 -0.75 4.63 4.90 1gkdA1 ASP 410 HB2 0.01 -0.04 0.08 -0.04 2.71 2.71 1gkdA1 ASP 410 HB3 0.01 -0.08 0.17 -0.04 2.70 2.76 1gkdA1 HIS 411 H 0.06 0.09 0.13 -0.55 8.41 8.14 1gkdA1 HIS 411 HA 0.06 0.22 0.53 -0.75 4.63 4.68 1gkdA1 HIS 411 HB2 0.05 -0.08 0.14 -0.04 3.26 3.33 1gkdA1 HIS 411 HB3 0.04 0.08 0.05 -0.04 3.20 3.33 1gkdA1 HIS 411 HD2 0.20 0.12 -0.08 -0.04 6.97 7.16 1gkdA1 HIS 411 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.69 1gkdA1 SER 412 H 0.16 0.44 -0.04 -0.55 8.46 8.47 1gkdA1 SER 412 HA 0.08 0.16 0.63 -0.75 4.49 4.60 1gkdA1 SER 412 HB2 0.08 0.05 -0.06 -0.04 3.95 3.98 1gkdA1 SER 412 HB3 0.12 0.04 -0.26 -0.04 3.93 3.79 1gkdA1 SER 413 H 0.05 0.06 0.14 -0.55 8.46 8.15 1gkdA1 SER 413 HA 0.14 0.26 0.80 -0.75 4.49 4.95 1gkdA1 SER 413 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 1gkdA1 SER 413 HB3 0.05 0.07 -0.02 -0.04 3.93 3.99 1gkdA1 VAL 414 H -0.01 -0.04 -0.00 -0.55 8.24 7.64 1gkdA1 VAL 414 HA -0.14 0.24 0.71 -0.75 4.13 4.18 1gkdA1 VAL 414 HB -0.26 -0.10 0.16 -0.04 2.12 1.88 1gkdA1 VAL 414 HG13 -0.37 -0.05 -0.03 -0.04 0.97 0.48 1gkdA1 VAL 414 HG23 -0.10 0.01 0.03 -0.04 0.95 0.84 1gkdA1 PRO 415 HA -1.74 0.12 0.33 -0.51 4.44 2.64 1gkdA1 PRO 415 HB2 -0.28 -0.02 0.03 -0.04 2.28 1.97 1gkdA1 PRO 415 HB3 -0.44 0.06 0.06 -0.04 2.02 1.66 1gkdA1 PRO 415 HG2 -0.19 0.02 0.09 -0.04 2.03 1.92 1gkdA1 PRO 415 HG3 -0.37 0.10 0.08 -0.04 2.03 1.79 1gkdA1 PRO 415 HD2 -0.20 0.02 0.23 -0.04 3.68 3.69 1gkdA1 PRO 415 HD3 -0.18 0.40 0.41 -0.04 3.65 4.23 1gkdA1 GLU 416 H -0.26 -0.02 -0.32 -0.55 8.60 7.46 1gkdA1 GLU 416 HA -0.11 0.20 0.52 -0.75 4.29 4.14 1gkdA1 GLU 416 HB2 -0.11 -0.10 -0.00 -0.04 2.09 1.83 1gkdA1 GLU 416 HB3 0.07 0.04 0.06 -0.04 1.99 2.11 1gkdA1 GLU 416 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1gkdA1 GLU 416 HG3 -0.06 0.07 -0.03 -0.04 2.34 2.28 1gkdA1 ALA 417 H -0.23 0.36 -0.29 -0.55 8.40 7.69 1gkdA1 ALA 417 HA -0.01 -0.03 0.54 -0.75 4.34 4.09 1gkdA1 ALA 417 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.34 1gkdA1 LEU 418 H 0.06 -0.03 0.26 -0.55 8.37 8.11 1gkdA1 LEU 418 HA 0.06 0.21 0.46 -0.75 4.35 4.31 1gkdA1 LEU 418 HB2 -0.03 0.20 0.09 -0.04 1.64 1.85 1gkdA1 LEU 418 HB3 0.06 -0.12 0.08 -0.04 1.64 1.62 1gkdA1 LEU 418 HG 0.17 0.03 -0.21 -0.04 1.64 1.59 1gkdA1 LEU 418 HD13 -0.03 0.04 0.06 -0.04 0.93 0.95 1gkdA1 LEU 418 HD23 -0.06 -0.03 -0.21 -0.04 0.89 0.54 1gkdA1 MET 419 H 0.13 -0.10 -0.21 -0.55 8.47 7.74 1gkdA1 MET 419 HA 0.08 0.24 0.49 -0.75 4.52 4.58 1gkdA1 MET 419 HB2 0.10 -0.15 0.01 -0.04 2.15 2.06 1gkdA1 MET 419 HB3 0.04 0.14 0.13 -0.04 2.03 2.30 1gkdA1 MET 419 HG2 0.18 -0.17 -0.03 -0.04 2.63 2.58 1gkdA1 MET 419 HG3 0.00 0.12 -0.05 -0.04 2.56 2.59 1gkdA1 MET 419 HE3 -0.88 0.05 -0.16 -0.04 2.10 1.07 1gkdA1 TYR 420 H 0.23 0.36 -0.76 -0.55 8.29 7.56 1gkdA1 TYR 420 HA -0.02 0.09 0.37 -0.75 4.56 4.25 1gkdA1 TYR 420 HB2 -0.03 0.06 -0.01 -0.04 3.06 3.04 1gkdA1 TYR 420 HB3 -0.03 0.14 0.05 -0.04 2.98 3.10 1gkdA1 TYR 420 HD2 -0.05 0.09 -0.20 -0.04 7.15 6.95 1gkdA1 TYR 420 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 1gkdA1 PRO 421 HA -0.43 0.11 0.35 -0.51 4.44 3.96 1gkdA1 PRO 421 HB2 -0.44 -0.03 0.07 -0.04 2.28 1.84 1gkdA1 PRO 421 HB3 -1.13 0.03 0.13 -0.04 2.02 1.01 1gkdA1 PRO 421 HG2 -0.75 -0.02 -0.01 -0.04 2.03 1.22 1gkdA1 PRO 421 HG3 -0.38 0.03 0.06 -0.04 2.03 1.69 1gkdA1 PRO 421 HD2 -0.71 0.06 0.17 -0.04 3.68 3.16 1gkdA1 PRO 421 HD3 -0.30 0.19 0.25 -0.04 3.65 3.75 1gkdA1 MET 422 H -0.56 0.13 -0.58 -0.55 8.47 6.92 1gkdA1 MET 422 HA -0.13 0.11 0.91 -0.75 4.52 4.65 1gkdA1 MET 422 HB2 -0.20 -0.03 -0.08 -0.04 2.15 1.80 1gkdA1 MET 422 HB3 -0.05 0.00 -0.02 -0.04 2.03 1.92 1gkdA1 MET 422 HG2 0.06 0.23 -0.29 -0.04 2.63 2.59 1gkdA1 MET 422 HG3 0.01 -0.07 0.03 -0.04 2.56 2.49 1gkdA1 MET 422 HE3 0.11 0.02 -0.08 -0.04 2.10 2.10 1gkdA1 TYR 423 H 0.08 0.07 0.13 -0.55 8.29 8.02 1gkdA1 TYR 423 HA -0.03 0.15 0.49 -0.75 4.56 4.42 1gkdA1 TYR 423 HB2 -0.06 0.02 0.08 -0.04 3.06 3.05 1gkdA1 TYR 423 HB3 0.04 -0.03 0.12 -0.04 2.98 3.06 1gkdA1 TYR 423 HD2 0.14 0.04 -0.12 -0.04 7.15 7.17 1gkdA1 TYR 423 HE2 0.20 -0.00 -0.05 -0.04 6.85 6.95 1gkdA1 ARG 424 H -0.59 0.27 0.13 -0.55 8.46 7.72 1gkdA1 ARG 424 HA -0.23 0.02 0.61 -0.75 4.34 3.98 1gkdA1 ARG 424 HB2 -0.08 0.00 -0.01 -0.04 1.90 1.77 1gkdA1 ARG 424 HB3 -0.04 0.06 -0.13 -0.04 1.80 1.65 1gkdA1 ARG 424 HG2 -0.04 0.14 -0.04 -0.04 1.67 1.69 1gkdA1 ARG 424 HG3 -0.14 -0.05 0.02 -0.04 1.67 1.46 1gkdA1 ARG 424 HD2 -0.03 -0.09 -0.06 -0.04 3.22 2.99 1gkdA1 ARG 424 HD3 -0.03 0.26 0.01 -0.04 3.22 3.42 1gkdA1 PHE 425 H -0.04 0.10 0.11 -0.55 8.34 7.95 1gkdA1 PHE 425 HA -0.18 0.07 0.62 -0.75 4.62 4.37 1gkdA1 PHE 425 HB2 0.08 -0.01 0.09 -0.04 3.15 3.27 1gkdA1 PHE 425 HB3 -0.01 -0.01 0.11 -0.04 3.06 3.11 1gkdA1 PHE 425 HD2 0.08 -0.05 -0.14 -0.04 7.28 7.13 1gkdA1 PHE 425 HE2 0.07 -0.11 -0.13 -0.04 7.38 7.17 1gkdA1 PHE 425 HZ 0.05 -0.09 -0.17 -0.04 7.32 7.07 1gkdA1 THR 426 H -1.07 0.19 0.23 -0.55 8.28 7.08 1gkdA1 THR 426 HA -0.33 0.07 0.69 -0.75 4.39 4.06 1gkdA1 THR 426 HB -0.19 0.07 -0.17 -0.04 4.32 3.99 1gkdA1 THR 426 HG23 -0.22 0.02 -0.07 -0.04 1.22 0.90 1gkdA1 GLU 427 H -0.15 0.12 0.13 -0.55 8.60 8.15 1gkdA1 GLU 427 HA -0.12 0.12 0.78 -0.75 4.29 4.31 1gkdA1 GLU 427 HB2 0.00 0.02 0.06 -0.04 2.09 2.12 1gkdA1 GLU 427 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1gkdA1 GLU 427 HG2 0.19 -0.00 -0.02 -0.04 2.34 2.47 1gkdA1 GLU 427 HG3 0.21 -0.03 -0.11 -0.04 2.34 2.36 1gkdA1 GLY 428 H -0.01 0.01 0.11 -0.55 8.43 7.99 1gkdA1 GLY 428 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1gkdA1 GLY 428 HA3 -0.03 0.12 0.44 -0.51 4.01 4.03 1gkdA1 PRO 429 HA -0.02 0.05 0.41 -0.51 4.44 4.37 1gkdA1 PRO 429 HB2 -0.05 0.08 0.02 -0.04 2.28 2.28 1gkdA1 PRO 429 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.06 1gkdA1 PRO 429 HG2 -0.04 0.07 0.10 -0.04 2.03 2.11 1gkdA1 PRO 429 HG3 -0.04 0.01 0.08 -0.04 2.03 2.05 1gkdA1 PRO 429 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1gkdA1 PRO 429 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 1gkdA1 PRO 430 HA -0.10 0.16 0.47 -0.51 4.44 4.46 1gkdA1 PRO 430 HB2 -0.22 -0.02 0.05 -0.04 2.28 2.04 1gkdA1 PRO 430 HB3 -0.19 0.02 0.08 -0.04 2.02 1.88 1gkdA1 PRO 430 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1gkdA1 PRO 430 HG3 0.01 0.13 0.03 -0.04 2.03 2.16 1gkdA1 PRO 430 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 1gkdA1 PRO 430 HD3 0.02 0.12 0.19 -0.04 3.65 3.93 1gkdA1 LEU 431 H -0.16 0.10 -0.05 -0.55 8.37 7.72 1gkdA1 LEU 431 HA -0.12 -0.02 0.62 -0.75 4.35 4.08 1gkdA1 LEU 431 HB2 -0.17 0.02 0.06 -0.04 1.64 1.51 1gkdA1 LEU 431 HB3 -0.16 -0.01 -0.05 -0.04 1.64 1.37 1gkdA1 LEU 431 HG -0.47 -0.03 -0.01 -0.04 1.64 1.09 1gkdA1 LEU 431 HD13 -0.55 0.02 -0.13 -0.04 0.93 0.23 1gkdA1 LEU 431 HD23 -0.87 -0.00 -0.10 -0.04 0.89 -0.12 1gkdA1 HIS 432 H 0.08 -0.03 0.30 -0.55 8.41 8.21 1gkdA1 HIS 432 HA -0.04 0.26 0.66 -0.75 4.63 4.76 1gkdA1 HIS 432 HB2 -0.03 0.37 -0.00 -0.04 3.26 3.56 1gkdA1 HIS 432 HB3 -0.00 -0.22 0.16 -0.04 3.20 3.09 1gkdA1 HIS 432 HD2 -0.04 0.16 -0.08 -0.04 6.97 6.97 1gkdA1 HIS 432 HE1 -0.01 0.09 0.02 -0.04 7.75 7.81 1gkdA1 LYS 433 H -0.66 0.24 0.15 -0.55 8.42 7.59 1gkdA1 LYS 433 HA -0.02 0.13 0.35 -0.75 4.32 4.03 1gkdA1 LYS 433 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.79 1gkdA1 LYS 433 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1gkdA1 LYS 433 HG2 -0.09 0.06 0.06 -0.04 1.46 1.45 1gkdA1 LYS 433 HG3 -0.28 -0.01 0.12 -0.04 1.46 1.24 1gkdA1 LYS 433 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.57 1gkdA1 LYS 433 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 1gkdA1 LYS 433 HE2 -0.06 0.03 0.02 -0.04 2.99 2.93 1gkdA1 LYS 433 HE3 -0.11 0.00 0.03 -0.04 2.99 2.87 1gkdA1 ASP 434 H 0.98 0.04 -0.32 -0.55 8.40 8.56 1gkdA1 ASP 434 HA 0.13 0.14 0.42 -0.75 4.63 4.56 1gkdA1 ASP 434 HB2 0.05 0.01 0.08 -0.04 2.71 2.82 1gkdA1 ASP 434 HB3 0.02 -0.07 0.05 -0.04 2.70 2.65 1gkdA1 ASP 435 H 0.18 0.16 -0.18 -0.55 8.40 8.02 1gkdA1 ASP 435 HA 0.19 0.11 0.47 -0.75 4.63 4.65 1gkdA1 ASP 435 HB2 0.07 0.11 0.15 -0.04 2.71 3.00 1gkdA1 ASP 435 HB3 0.27 0.11 0.04 -0.04 2.70 3.07 1gkdA1 VAL 436 H 0.10 0.36 -0.11 -0.55 8.24 8.04 1gkdA1 VAL 436 HA 0.17 0.09 0.40 -0.75 4.13 4.04 1gkdA1 VAL 436 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1gkdA1 VAL 436 HG13 0.07 0.02 -0.07 -0.04 0.97 0.94 1gkdA1 VAL 436 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1gkdA1 ASN 437 H 0.11 0.58 -0.10 -0.55 8.53 8.57 1gkdA1 ASN 437 HA 0.10 0.06 0.45 -0.75 4.76 4.62 1gkdA1 ASN 437 HB2 0.08 0.03 0.12 -0.04 2.88 3.07 1gkdA1 ASN 437 HB3 0.07 -0.01 0.00 -0.04 2.79 2.82 1gkdA1 ASN 437 HD21 0.05 -0.09 -0.05 -0.04 7.03 6.90 1gkdA1 ASN 437 HD22 0.07 -0.07 -0.12 -0.04 7.74 7.58 1gkdA1 GLY 438 H 0.13 0.35 -0.29 -0.55 8.43 8.06 1gkdA1 GLY 438 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1gkdA1 GLY 438 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1gkdA1 ILE 439 H 0.22 0.48 -0.09 -0.55 8.25 8.31 1gkdA1 ILE 439 HA 0.17 0.09 0.46 -0.75 4.18 4.15 1gkdA1 ILE 439 HB 0.37 0.00 0.10 -0.04 1.89 2.32 1gkdA1 ILE 439 HG12 0.32 -0.00 -0.03 -0.04 1.49 1.73 1gkdA1 ILE 439 HG13 0.26 -0.03 -0.09 -0.04 1.21 1.30 1gkdA1 ILE 439 HG23 0.33 0.04 0.04 -0.04 0.93 1.30 1gkdA1 ILE 439 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 1gkdA1 ARG 440 H 0.18 0.50 -0.07 -0.55 8.46 8.52 1gkdA1 ARG 440 HA 0.14 -0.01 0.44 -0.75 4.34 4.16 1gkdA1 ARG 440 HB2 0.12 0.06 0.16 -0.04 1.90 2.20 1gkdA1 ARG 440 HB3 0.09 -0.06 0.03 -0.04 1.80 1.82 1gkdA1 ARG 440 HG2 0.10 0.03 0.15 -0.04 1.67 1.92 1gkdA1 ARG 440 HG3 0.13 0.06 0.16 -0.04 1.67 1.98 1gkdA1 ARG 440 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.16 1gkdA1 ARG 440 HD3 0.07 -0.07 0.02 -0.04 3.22 3.19 1gkdA1 HIS 441 H 0.20 0.33 -0.51 -0.55 8.41 7.89 1gkdA1 HIS 441 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1gkdA1 HIS 441 HB2 0.04 0.14 0.14 -0.04 3.26 3.54 1gkdA1 HIS 441 HB3 0.02 0.13 0.07 -0.04 3.20 3.37 1gkdA1 HIS 441 HD2 0.02 -0.04 0.01 -0.04 6.97 6.91 1gkdA1 HIS 441 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1gkdA1 LEU 442 H 0.09 0.28 -0.31 -0.55 8.37 7.88 1gkdA1 LEU 442 HA -0.14 0.07 0.64 -0.75 4.35 4.16 1gkdA1 LEU 442 HB2 -0.08 0.08 0.15 -0.04 1.64 1.76 1gkdA1 LEU 442 HB3 -0.60 -0.03 0.01 -0.04 1.64 0.98 1gkdA1 LEU 442 HG 0.04 0.05 -0.00 -0.04 1.64 1.68 1gkdA1 LEU 442 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1gkdA1 LEU 442 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1gkdA1 TYR 443 H 0.13 0.45 -0.01 -0.55 8.29 8.31 1gkdA1 TYR 443 HA 0.03 0.24 0.82 -0.75 4.56 4.90 1gkdA1 TYR 443 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 1gkdA1 TYR 443 HB3 -0.17 -0.07 0.06 -0.04 2.98 2.75 1gkdA1 TYR 443 HD2 0.01 0.05 0.00 -0.04 7.15 7.17 1gkdA1 TYR 443 HE2 0.11 0.12 0.07 -0.04 6.85 7.11