============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 19 1.000 19.699 0.439 31.072 -99.200 -91.000 TYR 41 0.840 11.468 15.149 46.535 -99.200 -91.000 HIS 50 0.900 3.598 19.998 37.441 -99.200 -91.000 PHE 58 1.000 8.171 -6.139 39.318 -99.200 -91.000 HIS 64 0.900 14.602 -5.504 33.049 -99.200 -91.000 TYR 67 0.840 20.634 -1.563 35.934 -99.200 -91.000 TRP 68 1.040 11.419 3.305 36.229 -99.200 -91.000 TRP6 68 1.020 10.550 4.650 37.970 -99.200 -91.000 TYR 70 0.840 22.144 4.374 39.686 -99.200 -91.000 TYR 71 0.840 20.534 4.981 35.253 -99.200 -91.000 HIS 73 0.900 12.710 7.203 43.999 -99.200 -91.000 TYR 83 0.840 9.063 11.325 43.086 -99.200 -91.000 TYR 86 0.840 1.405 4.685 44.454 -99.200 -91.000 PHE 96 1.000 2.909 -7.333 32.572 -99.200 -91.000 PHE 106 1.000 -7.376 6.932 38.124 -99.200 -91.000 TYR 113 0.840 -0.335 13.888 48.166 -99.200 -91.000 TYR 115 0.840 -0.293 10.328 44.279 -99.200 -91.000 PHE 118 1.000 -3.535 9.186 38.724 -99.200 -91.000 PHE 120 1.000 -1.399 5.795 33.516 -99.200 -91.000 HIS 131 0.900 16.091 20.683 30.042 -99.200 -91.000 TYR 134 0.840 9.301 10.104 33.446 -99.200 -91.000 PHE 137 1.000 3.766 18.545 29.675 -99.200 -91.000 HIS 142 0.900 4.554 8.213 23.142 -99.200 -91.000 PHE 150 1.000 10.067 1.098 18.969 -99.200 -91.000 PHE 152 1.000 19.086 6.821 21.130 -99.200 -91.000 TYR 156 0.840 2.742 2.851 16.247 -99.200 -91.000 TYR 159 0.840 5.288 3.550 20.944 -99.200 -91.000 PHE 160 1.000 -0.734 7.882 25.222 -99.200 -91.000 PHE 171 1.000 -7.089 6.220 34.160 -99.200 -91.000 PHE 177 1.000 -4.607 4.111 30.676 -99.200 -91.000 TYR 181 0.840 -6.827 -4.331 23.933 -99.200 -91.000 TRP 182 1.040 -6.930 -10.775 29.739 -99.200 -91.000 TRP6 182 1.020 -6.255 -11.055 31.998 -99.200 -91.000 TRP 184 1.040 4.305 -6.924 23.367 -99.200 -91.000 TRP6 184 1.020 4.120 -6.552 21.033 -99.200 -91.000 TYR 192 0.840 -3.146 7.732 18.633 -99.200 -91.000 PHE 197 1.000 -12.952 6.077 18.619 -99.200 -91.000 HIS 217 0.900 12.941 -6.807 27.922 -99.200 -91.000 PHE 230 1.000 -2.341 -7.004 14.518 -99.200 -91.000 HIS 235 0.900 -14.600 -4.453 16.553 -99.200 -91.000 TYR 250 0.840 -8.061 -3.674 42.020 -99.200 -91.000 TYR 258 0.840 10.096 -3.643 49.629 -99.200 -91.000 TYR 261 0.840 9.851 -0.967 45.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nqiB1 LEU 131 HA -0.01 -0.05 0.11 -0.75 4.35 3.64 1nqiB1 LEU 131 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.55 1nqiB1 LEU 131 HB3 -0.01 0.00 0.02 -0.04 1.64 1.62 1nqiB1 LEU 131 HG -0.00 -0.02 -0.21 -0.04 1.64 1.36 1nqiB1 LEU 131 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1nqiB1 LEU 131 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1nqiB1 THR 132 H -0.00 0.29 0.11 -0.55 8.28 8.13 1nqiB1 THR 132 HA -0.01 0.14 0.93 -0.75 4.39 4.70 1nqiB1 THR 132 HB -0.00 -0.04 -0.01 -0.04 4.32 4.23 1nqiB1 THR 132 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1nqiB1 ALA 133 H -0.01 0.05 0.14 -0.55 8.40 8.04 1nqiB1 ALA 133 HA -0.02 0.17 0.52 -0.75 4.34 4.26 1nqiB1 ALA 133 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1nqiB1 CYS 134 H -0.01 0.50 0.18 -0.55 8.50 8.62 1nqiB1 CYS 134 HA 0.02 0.05 0.42 -0.75 4.58 4.32 1nqiB1 CYS 134 HB2 0.02 -0.02 0.02 -0.04 2.97 2.95 1nqiB1 CYS 134 HB3 0.04 0.09 -0.02 -0.04 2.97 3.04 1nqiB1 PRO 135 HA 0.02 0.00 0.42 -0.51 4.44 4.37 1nqiB1 PRO 135 HB2 0.03 0.02 0.04 -0.04 2.28 2.34 1nqiB1 PRO 135 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1nqiB1 PRO 135 HG2 0.03 0.07 -0.10 -0.04 2.03 1.99 1nqiB1 PRO 135 HG3 0.02 -0.01 0.09 -0.04 2.03 2.10 1nqiB1 PRO 135 HD2 0.03 0.06 0.15 -0.04 3.68 3.88 1nqiB1 PRO 135 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1nqiB1 GLU 136 H 0.03 0.05 0.14 -0.55 8.60 8.27 1nqiB1 GLU 136 HA 0.05 0.08 0.37 -0.75 4.29 4.03 1nqiB1 GLU 136 HB2 0.03 -0.04 0.17 -0.04 2.09 2.21 1nqiB1 GLU 136 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.98 1nqiB1 GLU 136 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 1nqiB1 GLU 136 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 1nqiB1 GLU 137 H 0.04 0.06 -0.18 -0.55 8.60 7.99 1nqiB1 GLU 137 HA 0.06 0.19 0.86 -0.75 4.29 4.65 1nqiB1 GLU 137 HB2 0.07 -0.04 -0.05 -0.04 2.09 2.04 1nqiB1 GLU 137 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 1nqiB1 GLU 137 HG2 0.07 0.18 -0.22 -0.04 2.34 2.33 1nqiB1 GLU 137 HG3 0.10 0.00 0.05 -0.04 2.34 2.45 1nqiB1 SER 138 H 0.03 0.14 0.06 -0.55 8.46 8.14 1nqiB1 SER 138 HA 0.03 0.16 0.50 -0.75 4.49 4.42 1nqiB1 SER 138 HB2 0.03 0.14 0.01 -0.04 3.95 4.08 1nqiB1 SER 138 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 1nqiB1 PRO 139 HA 0.01 0.12 0.53 -0.51 4.44 4.58 1nqiB1 PRO 139 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1nqiB1 PRO 139 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 1nqiB1 PRO 139 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1nqiB1 PRO 139 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1nqiB1 PRO 139 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 1nqiB1 PRO 139 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1nqiB1 LEU 140 H -0.01 0.11 -0.36 -0.55 8.37 7.57 1nqiB1 LEU 140 HA -0.02 0.15 0.58 -0.75 4.35 4.31 1nqiB1 LEU 140 HB2 -0.03 0.15 0.06 -0.04 1.64 1.78 1nqiB1 LEU 140 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.65 1nqiB1 LEU 140 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1nqiB1 LEU 140 HD13 0.02 0.04 0.04 -0.04 0.93 0.98 1nqiB1 LEU 140 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1nqiB1 LEU 141 H -0.07 0.19 -0.36 -0.55 8.37 7.59 1nqiB1 LEU 141 HA -0.14 0.00 0.30 -0.75 4.35 3.77 1nqiB1 LEU 141 HB2 -0.19 0.10 -0.02 -0.04 1.64 1.49 1nqiB1 LEU 141 HB3 -0.48 -0.16 -0.17 -0.04 1.64 0.79 1nqiB1 LEU 141 HG -0.36 0.04 -0.20 -0.04 1.64 1.07 1nqiB1 LEU 141 HD13 -0.10 -0.00 -0.16 -0.04 0.93 0.63 1nqiB1 LEU 141 HD23 -0.35 0.04 -0.02 -0.04 0.89 0.51 1nqiB1 VAL 142 H -0.11 0.04 0.16 -0.55 8.24 7.78 1nqiB1 VAL 142 HA -0.03 0.24 0.89 -0.75 4.13 4.48 1nqiB1 VAL 142 HB -0.03 -0.00 0.06 -0.04 2.12 2.10 1nqiB1 VAL 142 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.87 1nqiB1 VAL 142 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.76 1nqiB1 GLY 143 H -0.10 -0.08 0.02 -0.55 8.43 7.72 1nqiB1 GLY 143 HA2 0.21 -0.10 0.25 -0.51 4.01 3.87 1nqiB1 GLY 143 HA3 0.09 0.23 0.71 -0.51 4.01 4.53 1nqiB1 PRO 144 HA -0.04 0.30 0.71 -0.51 4.44 4.89 1nqiB1 PRO 144 HB2 -0.05 0.01 0.00 -0.04 2.28 2.20 1nqiB1 PRO 144 HB3 -0.06 0.00 0.12 -0.04 2.02 2.04 1nqiB1 PRO 144 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1nqiB1 PRO 144 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.03 1nqiB1 PRO 144 HD2 0.02 0.18 0.29 -0.04 3.68 4.13 1nqiB1 PRO 144 HD3 0.01 0.04 0.15 -0.04 3.65 3.81 1nqiB1 MET 145 H -0.08 0.60 0.38 -0.55 8.47 8.83 1nqiB1 MET 145 HA -0.05 0.10 0.78 -0.75 4.52 4.60 1nqiB1 MET 145 HB2 -0.10 0.01 -0.09 -0.04 2.15 1.92 1nqiB1 MET 145 HB3 -0.06 0.00 -0.01 -0.04 2.03 1.93 1nqiB1 MET 145 HG2 -0.06 0.02 -0.17 -0.04 2.63 2.38 1nqiB1 MET 145 HG3 -0.07 0.11 -0.48 -0.04 2.56 2.08 1nqiB1 MET 145 HE3 -0.12 0.03 -0.31 -0.04 2.10 1.65 1nqiB1 LEU 146 H -0.04 0.15 0.12 -0.55 8.37 8.05 1nqiB1 LEU 146 HA -0.09 0.07 0.58 -0.75 4.35 4.16 1nqiB1 LEU 146 HB2 -0.02 0.01 0.15 -0.04 1.64 1.73 1nqiB1 LEU 146 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1nqiB1 LEU 146 HG -0.05 -0.01 -0.01 -0.04 1.64 1.53 1nqiB1 LEU 146 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.78 1nqiB1 LEU 146 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1nqiB1 ILE 147 H -0.18 0.21 0.12 -0.55 8.25 7.85 1nqiB1 ILE 147 HA -0.50 0.22 0.93 -0.75 4.18 4.08 1nqiB1 ILE 147 HB -0.35 -0.07 0.06 -0.04 1.89 1.50 1nqiB1 ILE 147 HG12 -0.24 0.08 -0.30 -0.04 1.49 0.99 1nqiB1 ILE 147 HG13 -0.28 0.01 -0.30 -0.04 1.21 0.60 1nqiB1 ILE 147 HG23 -0.98 -0.01 -0.23 -0.04 0.93 -0.33 1nqiB1 ILE 147 HD13 -0.51 0.08 -0.25 -0.04 0.88 0.16 1nqiB1 GLU 148 H -0.17 0.31 0.10 -0.55 8.60 8.29 1nqiB1 GLU 148 HA -0.52 0.16 0.81 -0.75 4.29 3.98 1nqiB1 GLU 148 HB2 -0.11 -0.08 0.02 -0.04 2.09 1.88 1nqiB1 GLU 148 HB3 -0.13 0.08 -0.13 -0.04 1.99 1.76 1nqiB1 GLU 148 HG2 0.03 0.05 -0.01 -0.04 2.34 2.36 1nqiB1 GLU 148 HG3 0.02 -0.09 -0.04 -0.04 2.34 2.19 1nqiB1 PHE 149 H -0.26 0.19 0.02 -0.55 8.34 7.73 1nqiB1 PHE 149 HA -0.68 0.25 0.82 -0.75 4.62 4.26 1nqiB1 PHE 149 HB2 -0.19 -0.00 0.14 -0.04 3.15 3.06 1nqiB1 PHE 149 HB3 -0.55 0.02 0.13 -0.04 3.06 2.62 1nqiB1 PHE 149 HD2 -0.55 0.04 -0.09 -0.04 7.28 6.64 1nqiB1 PHE 149 HE2 -0.10 0.03 -0.27 -0.04 7.38 7.00 1nqiB1 PHE 149 HZ -0.14 0.04 -0.30 -0.04 7.32 6.88 1nqiB1 ASN 150 H 0.02 0.05 -0.25 -0.55 8.53 7.80 1nqiB1 ASN 150 HA 0.09 0.20 0.83 -0.75 4.76 5.12 1nqiB1 ASN 150 HB2 0.03 0.04 -0.05 -0.04 2.88 2.87 1nqiB1 ASN 150 HB3 0.02 0.00 -0.02 -0.04 2.79 2.75 1nqiB1 ASN 150 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1nqiB1 ASN 150 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 1nqiB1 ILE 151 H 0.08 -0.02 0.03 -0.55 8.25 7.79 1nqiB1 ILE 151 HA 0.05 0.13 0.50 -0.75 4.18 4.10 1nqiB1 ILE 151 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 1nqiB1 ILE 151 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 1nqiB1 ILE 151 HG13 0.03 -0.14 0.03 -0.04 1.21 1.09 1nqiB1 ILE 151 HG23 -0.02 0.07 -0.04 -0.04 0.93 0.89 1nqiB1 ILE 151 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1nqiB1 PRO 152 HA -0.03 0.04 0.49 -0.51 4.44 4.43 1nqiB1 PRO 152 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 1nqiB1 PRO 152 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1nqiB1 PRO 152 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1nqiB1 PRO 152 HG3 0.03 0.10 0.04 -0.04 2.03 2.15 1nqiB1 PRO 152 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1nqiB1 PRO 152 HD3 0.03 0.17 0.27 -0.04 3.65 4.09 1nqiB1 VAL 153 H -0.26 0.10 0.15 -0.55 8.24 7.68 1nqiB1 VAL 153 HA -0.27 0.22 0.79 -0.75 4.13 4.12 1nqiB1 VAL 153 HB -0.37 -0.07 -0.01 -0.04 2.12 1.63 1nqiB1 VAL 153 HG13 -0.13 0.01 -0.23 -0.04 0.97 0.58 1nqiB1 VAL 153 HG23 -0.54 0.05 -0.14 -0.04 0.95 0.27 1nqiB1 ASP 154 H -0.11 0.26 0.07 -0.55 8.40 8.07 1nqiB1 ASP 154 HA -0.05 0.17 0.88 -0.75 4.63 4.87 1nqiB1 ASP 154 HB2 -0.04 0.14 -0.09 -0.04 2.71 2.68 1nqiB1 ASP 154 HB3 -0.04 0.06 0.14 -0.04 2.70 2.82 1nqiB1 LEU 155 H -0.02 0.00 0.08 -0.55 8.37 7.88 1nqiB1 LEU 155 HA 0.03 0.11 0.32 -0.75 4.35 4.06 1nqiB1 LEU 155 HB2 -0.01 0.03 0.00 -0.04 1.64 1.62 1nqiB1 LEU 155 HB3 0.03 0.07 0.04 -0.04 1.64 1.75 1nqiB1 LEU 155 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1nqiB1 LEU 155 HD13 -0.03 0.03 0.08 -0.04 0.93 0.97 1nqiB1 LEU 155 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1nqiB1 LYS 156 H -0.01 0.08 -0.27 -0.55 8.42 7.66 1nqiB1 LYS 156 HA -0.00 0.12 0.40 -0.75 4.32 4.08 1nqiB1 LYS 156 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 1nqiB1 LYS 156 HB3 -0.00 0.07 -0.08 -0.04 1.79 1.74 1nqiB1 LYS 156 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1nqiB1 LYS 156 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 1nqiB1 LYS 156 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1nqiB1 LYS 156 HD3 -0.00 -0.01 0.09 -0.04 1.68 1.71 1nqiB1 LYS 156 HE2 0.00 0.06 0.00 -0.04 2.99 3.01 1nqiB1 LYS 156 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1nqiB1 LEU 157 H 0.00 0.20 -0.21 -0.55 8.37 7.81 1nqiB1 LEU 157 HA 0.01 0.09 0.48 -0.75 4.35 4.17 1nqiB1 LEU 157 HB2 -0.00 0.01 0.22 -0.04 1.64 1.83 1nqiB1 LEU 157 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 1nqiB1 LEU 157 HG 0.00 0.02 0.02 -0.04 1.64 1.65 1nqiB1 LEU 157 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 1nqiB1 LEU 157 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1nqiB1 VAL 158 H 0.04 0.37 -0.02 -0.55 8.24 8.07 1nqiB1 VAL 158 HA 0.08 0.06 0.33 -0.75 4.13 3.84 1nqiB1 VAL 158 HB 0.06 0.07 0.14 -0.04 2.12 2.35 1nqiB1 VAL 158 HG13 0.09 0.02 -0.19 -0.04 0.97 0.85 1nqiB1 VAL 158 HG23 0.14 0.02 -0.14 -0.04 0.95 0.93 1nqiB1 GLU 159 H 0.01 0.69 -0.19 -0.55 8.60 8.57 1nqiB1 GLU 159 HA -0.03 0.09 0.25 -0.75 4.29 3.84 1nqiB1 GLU 159 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 1nqiB1 GLU 159 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 1nqiB1 GLU 159 HG2 -0.00 -0.08 -0.05 -0.04 2.34 2.17 1nqiB1 GLU 159 HG3 0.00 0.45 0.05 -0.04 2.34 2.81 1nqiB1 GLN 160 H 0.00 0.28 -0.37 -0.55 8.47 7.83 1nqiB1 GLN 160 HA -0.01 0.01 0.42 -0.75 4.36 4.04 1nqiB1 GLN 160 HB2 0.00 0.05 0.19 -0.04 2.15 2.35 1nqiB1 GLN 160 HB3 0.00 0.06 0.19 -0.04 2.02 2.24 1nqiB1 GLN 160 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 1nqiB1 GLN 160 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1nqiB1 GLN 160 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1nqiB1 GLN 160 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1nqiB1 GLN 161 H 0.00 0.60 -0.07 -0.55 8.47 8.45 1nqiB1 GLN 161 HA -0.01 -0.00 0.46 -0.75 4.36 4.06 1nqiB1 GLN 161 HB2 -0.01 0.09 0.11 -0.04 2.15 2.31 1nqiB1 GLN 161 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 1nqiB1 GLN 161 HG2 0.00 -0.04 0.03 -0.04 2.40 2.34 1nqiB1 GLN 161 HG3 0.02 0.04 0.03 -0.04 2.39 2.43 1nqiB1 GLN 161 HE21 0.13 -0.04 -0.04 -0.04 6.97 6.99 1nqiB1 GLN 161 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1nqiB1 ASN 162 H -0.02 0.31 -0.53 -0.55 8.53 7.73 1nqiB1 ASN 162 HA -0.03 0.13 0.91 -0.75 4.76 5.01 1nqiB1 ASN 162 HB2 -0.09 0.05 0.12 -0.04 2.88 2.92 1nqiB1 ASN 162 HB3 -0.09 -0.10 0.11 -0.04 2.79 2.67 1nqiB1 ASN 162 HD21 -0.06 -0.03 -0.05 -0.04 7.03 6.85 1nqiB1 ASN 162 HD22 -0.03 0.49 0.06 -0.04 7.74 8.22 1nqiB1 PRO 163 HA -0.01 0.12 0.43 -0.51 4.44 4.47 1nqiB1 PRO 163 HB2 0.00 -0.05 0.02 -0.04 2.28 2.22 1nqiB1 PRO 163 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1nqiB1 PRO 163 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 1nqiB1 PRO 163 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 1nqiB1 PRO 163 HD2 -0.01 0.24 -0.04 -0.04 3.68 3.84 1nqiB1 PRO 163 HD3 -0.01 0.42 -0.29 -0.04 3.65 3.72 1nqiB1 LYS 164 H 0.04 0.07 -0.37 -0.55 8.42 7.60 1nqiB1 LYS 164 HA 0.04 0.09 0.50 -0.75 4.32 4.20 1nqiB1 LYS 164 HB2 0.14 -0.03 0.06 -0.04 1.87 1.99 1nqiB1 LYS 164 HB3 0.40 0.02 -0.07 -0.04 1.79 2.10 1nqiB1 LYS 164 HG2 0.22 -0.04 0.04 -0.04 1.46 1.64 1nqiB1 LYS 164 HG3 0.04 0.02 0.11 -0.04 1.46 1.60 1nqiB1 LYS 164 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1nqiB1 LYS 164 HD3 0.04 0.03 -0.08 -0.04 1.68 1.63 1nqiB1 LYS 164 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1nqiB1 LYS 164 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1nqiB1 VAL 165 H 0.01 0.34 -0.25 -0.55 8.24 7.79 1nqiB1 VAL 165 HA 0.07 0.17 0.66 -0.75 4.13 4.27 1nqiB1 VAL 165 HB -0.12 0.12 0.13 -0.04 2.12 2.20 1nqiB1 VAL 165 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.65 1nqiB1 VAL 165 HG23 -0.11 -0.05 -0.06 -0.04 0.95 0.69 1nqiB1 LYS 166 H -0.04 0.82 0.40 -0.55 8.42 9.05 1nqiB1 LYS 166 HA -0.03 0.14 0.83 -0.75 4.32 4.51 1nqiB1 LYS 166 HB2 -0.07 -0.01 0.03 -0.04 1.87 1.78 1nqiB1 LYS 166 HB3 -0.05 -0.13 0.13 -0.04 1.79 1.70 1nqiB1 LYS 166 HG2 -0.04 0.06 -0.13 -0.04 1.46 1.31 1nqiB1 LYS 166 HG3 -0.08 0.12 0.05 -0.04 1.46 1.51 1nqiB1 LYS 166 HD2 -0.06 -0.06 0.00 -0.04 1.69 1.54 1nqiB1 LYS 166 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 1nqiB1 LYS 166 HE2 -0.12 0.01 -0.07 -0.04 2.99 2.76 1nqiB1 LYS 166 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 1nqiB1 LEU 167 H -0.04 0.08 0.15 -0.55 8.37 8.02 1nqiB1 LEU 167 HA -0.04 -0.02 0.35 -0.75 4.35 3.90 1nqiB1 LEU 167 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 1nqiB1 LEU 167 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1nqiB1 LEU 167 HG -0.04 -0.02 -0.01 -0.04 1.64 1.54 1nqiB1 LEU 167 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1nqiB1 LEU 167 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.53 1nqiB1 GLY 168 H -0.05 0.97 0.31 -0.55 8.43 9.12 1nqiB1 GLY 168 HA2 -0.07 -0.05 0.16 -0.51 4.01 3.53 1nqiB1 GLY 168 HA3 -0.06 0.11 0.59 -0.51 4.01 4.14 1nqiB1 GLY 169 H -0.01 0.48 -0.15 -0.55 8.43 8.21 1nqiB1 GLY 169 HA2 0.09 0.10 0.16 -0.51 4.01 3.85 1nqiB1 GLY 169 HA3 0.18 0.00 0.10 -0.51 4.01 3.79 1nqiB1 ARG 170 H -0.04 0.49 -0.02 -0.55 8.46 8.34 1nqiB1 ARG 170 HA -0.14 0.34 1.02 -0.75 4.34 4.81 1nqiB1 ARG 170 HB2 -0.10 -0.02 -0.05 -0.04 1.90 1.70 1nqiB1 ARG 170 HB3 -0.16 -0.01 -0.07 -0.04 1.80 1.51 1nqiB1 ARG 170 HG2 -0.07 -0.01 -0.27 -0.04 1.67 1.28 1nqiB1 ARG 170 HG3 -0.10 -0.03 -0.10 -0.04 1.67 1.40 1nqiB1 ARG 170 HD2 -0.07 0.31 0.06 -0.04 3.22 3.48 1nqiB1 ARG 170 HD3 0.07 -0.09 -0.12 -0.04 3.22 3.04 1nqiB1 TYR 171 H -0.30 0.61 0.30 -0.55 8.29 8.35 1nqiB1 TYR 171 HA -0.18 0.15 0.70 -0.75 4.56 4.47 1nqiB1 TYR 171 HB2 -0.26 0.02 -0.17 -0.04 3.06 2.61 1nqiB1 TYR 171 HB3 -1.00 -0.04 -0.03 -0.04 2.98 1.87 1nqiB1 TYR 171 HD2 0.02 0.13 -0.21 -0.04 7.15 7.05 1nqiB1 TYR 171 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 1nqiB1 THR 172 H -0.82 0.30 0.14 -0.55 8.28 7.34 1nqiB1 THR 172 HA -0.22 0.17 0.83 -0.75 4.39 4.42 1nqiB1 THR 172 HB -0.24 -0.04 0.02 -0.04 4.32 4.03 1nqiB1 THR 172 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.12 1nqiB1 PRO 173 HA -0.15 -0.03 0.55 -0.51 4.44 4.29 1nqiB1 PRO 173 HB2 0.01 0.21 0.12 -0.04 2.28 2.58 1nqiB1 PRO 173 HB3 0.06 -0.07 0.10 -0.04 2.02 2.07 1nqiB1 PRO 173 HG2 0.14 0.15 -0.22 -0.04 2.03 2.05 1nqiB1 PRO 173 HG3 0.32 0.04 -0.06 -0.04 2.03 2.29 1nqiB1 PRO 173 HD2 0.01 0.03 0.05 -0.04 3.68 3.73 1nqiB1 PRO 173 HD3 0.08 0.40 -0.10 -0.04 3.65 3.99 1nqiB1 MET 174 H -0.08 0.10 0.27 -0.55 8.47 8.21 1nqiB1 MET 174 HA -0.07 0.21 0.75 -0.75 4.52 4.66 1nqiB1 MET 174 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 1nqiB1 MET 174 HB3 -0.09 0.05 0.11 -0.04 2.03 2.06 1nqiB1 MET 174 HG2 -0.03 -0.02 0.13 -0.04 2.63 2.67 1nqiB1 MET 174 HG3 -0.01 0.01 -0.13 -0.04 2.56 2.39 1nqiB1 MET 174 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1nqiB1 ASP 175 H -0.00 -0.07 -0.04 -0.55 8.40 7.74 1nqiB1 ASP 175 HA 0.00 0.13 0.63 -0.75 4.63 4.63 1nqiB1 ASP 175 HB2 0.03 -0.06 0.12 -0.04 2.71 2.76 1nqiB1 ASP 175 HB3 0.02 0.04 -0.08 -0.04 2.70 2.64 1nqiB1 CYS 176 H 0.01 0.13 -0.07 -0.55 8.50 8.02 1nqiB1 CYS 176 HA -0.00 0.22 0.58 -0.75 4.58 4.62 1nqiB1 CYS 176 HB2 0.01 0.05 -0.26 -0.04 2.97 2.73 1nqiB1 CYS 176 HB3 0.01 0.02 -0.18 -0.04 2.97 2.78 1nqiB1 ILE 177 H -0.00 0.68 0.13 -0.55 8.25 8.50 1nqiB1 ILE 177 HA -0.01 0.20 0.86 -0.75 4.18 4.48 1nqiB1 ILE 177 HB -0.02 -0.10 -0.13 -0.04 1.89 1.60 1nqiB1 ILE 177 HG12 -0.01 0.07 -0.20 -0.04 1.49 1.30 1nqiB1 ILE 177 HG13 -0.01 0.06 -0.42 -0.04 1.21 0.79 1nqiB1 ILE 177 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.62 1nqiB1 ILE 177 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1nqiB1 SER 178 H 0.01 0.21 0.11 -0.55 8.46 8.25 1nqiB1 SER 178 HA -0.03 0.16 0.72 -0.75 4.49 4.58 1nqiB1 SER 178 HB2 0.09 0.17 0.09 -0.04 3.95 4.25 1nqiB1 SER 178 HB3 0.08 -0.05 0.14 -0.04 3.93 4.05 1nqiB1 PRO 179 HA -0.09 0.14 0.60 -0.51 4.44 4.57 1nqiB1 PRO 179 HB2 -0.18 -0.02 0.10 -0.04 2.28 2.14 1nqiB1 PRO 179 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1nqiB1 PRO 179 HG2 -0.87 0.02 -0.00 -0.04 2.03 1.13 1nqiB1 PRO 179 HG3 -0.25 0.04 0.07 -0.04 2.03 1.85 1nqiB1 PRO 179 HD2 -0.34 0.14 0.26 -0.04 3.68 3.70 1nqiB1 PRO 179 HD3 -0.14 0.21 0.27 -0.04 3.65 3.94 1nqiB1 HIS 180 H -0.20 0.11 -0.33 -0.55 8.41 7.45 1nqiB1 HIS 180 HA 0.03 0.08 0.67 -0.75 4.63 4.65 1nqiB1 HIS 180 HB2 0.06 0.02 0.19 -0.04 3.26 3.50 1nqiB1 HIS 180 HB3 0.04 -0.04 -0.02 -0.04 3.20 3.15 1nqiB1 HIS 180 HD2 0.01 0.17 0.02 -0.04 6.97 7.12 1nqiB1 HIS 180 HE1 -0.13 0.01 -0.03 -0.04 7.75 7.56 1nqiB1 LYS 181 H 0.11 0.21 0.13 -0.55 8.42 8.30 1nqiB1 LYS 181 HA 0.26 0.41 0.84 -0.75 4.32 5.07 1nqiB1 LYS 181 HB2 0.07 -0.22 0.34 -0.04 1.87 2.02 1nqiB1 LYS 181 HB3 0.17 0.02 0.06 -0.04 1.79 1.99 1nqiB1 LYS 181 HG2 0.16 0.07 -0.06 -0.04 1.46 1.60 1nqiB1 LYS 181 HG3 0.04 0.04 -0.13 -0.04 1.46 1.36 1nqiB1 LYS 181 HD2 -0.13 0.04 0.06 -0.04 1.69 1.62 1nqiB1 LYS 181 HD3 -0.39 -0.03 -0.08 -0.04 1.68 1.14 1nqiB1 LYS 181 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1nqiB1 LYS 181 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.88 1nqiB1 VAL 182 H 0.27 0.57 0.10 -0.55 8.24 8.64 1nqiB1 VAL 182 HA -0.08 0.26 1.01 -0.75 4.13 4.56 1nqiB1 VAL 182 HB 0.17 -0.01 -0.01 -0.04 2.12 2.24 1nqiB1 VAL 182 HG13 -0.01 0.01 -0.36 -0.04 0.97 0.58 1nqiB1 VAL 182 HG23 0.11 0.04 -0.27 -0.04 0.95 0.79 1nqiB1 ALA 183 H -0.64 0.58 0.39 -0.55 8.40 8.18 1nqiB1 ALA 183 HA -0.47 0.15 0.88 -0.75 4.34 4.15 1nqiB1 ALA 183 HB3 -1.07 -0.01 0.08 -0.04 1.41 0.38 1nqiB1 ILE 184 H 0.10 0.83 0.41 -0.55 8.25 9.04 1nqiB1 ILE 184 HA -0.03 0.14 0.97 -0.75 4.18 4.51 1nqiB1 ILE 184 HB 0.18 0.03 0.23 -0.04 1.89 2.29 1nqiB1 ILE 184 HG12 0.13 -0.03 -0.13 -0.04 1.49 1.42 1nqiB1 ILE 184 HG13 0.14 0.05 -0.15 -0.04 1.21 1.21 1nqiB1 ILE 184 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 1nqiB1 ILE 184 HD13 0.15 0.00 -0.08 -0.04 0.88 0.91 1nqiB1 ILE 185 H -0.08 0.80 0.41 -0.55 8.25 8.83 1nqiB1 ILE 185 HA 0.05 0.26 1.07 -0.75 4.18 4.80 1nqiB1 ILE 185 HB 0.04 -0.01 0.15 -0.04 1.89 2.03 1nqiB1 ILE 185 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.22 1nqiB1 ILE 185 HG13 -0.05 -0.05 -0.56 -0.04 1.21 0.51 1nqiB1 ILE 185 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.92 1nqiB1 ILE 185 HD13 0.05 0.01 -0.23 -0.04 0.88 0.66 1nqiB1 ILE 186 H -0.03 0.82 0.42 -0.55 8.25 8.91 1nqiB1 ILE 186 HA -0.04 0.40 1.16 -0.75 4.18 4.95 1nqiB1 ILE 186 HB -0.27 -0.11 0.13 -0.04 1.89 1.60 1nqiB1 ILE 186 HG12 -0.53 0.16 -0.20 -0.04 1.49 0.87 1nqiB1 ILE 186 HG13 -0.44 -0.00 -0.29 -0.04 1.21 0.43 1nqiB1 ILE 186 HG23 -0.19 0.04 -0.14 -0.04 0.93 0.60 1nqiB1 ILE 186 HD13 -1.72 -0.02 -0.12 -0.04 0.88 -1.03 1nqiB1 PRO 187 HA 0.12 0.15 0.57 -0.51 4.44 4.77 1nqiB1 PRO 187 HB2 0.27 -0.07 0.03 -0.04 2.28 2.47 1nqiB1 PRO 187 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1nqiB1 PRO 187 HG2 0.20 -0.10 0.10 -0.04 2.03 2.19 1nqiB1 PRO 187 HG3 0.12 -0.01 -0.00 -0.04 2.03 2.11 1nqiB1 PRO 187 HD2 0.08 0.43 0.20 -0.04 3.68 4.35 1nqiB1 PRO 187 HD3 0.12 0.16 -0.00 -0.04 3.65 3.89 1nqiB1 PHE 188 H 0.32 0.49 0.36 -0.55 8.34 8.96 1nqiB1 PHE 188 HA 0.14 0.03 0.71 -0.75 4.62 4.74 1nqiB1 PHE 188 HB2 0.01 0.18 -0.48 -0.04 3.15 2.82 1nqiB1 PHE 188 HB3 0.06 0.03 -0.34 -0.04 3.06 2.77 1nqiB1 PHE 188 HD2 0.01 0.07 -0.19 -0.04 7.28 7.13 1nqiB1 PHE 188 HE2 -0.00 0.13 -0.30 -0.04 7.38 7.16 1nqiB1 PHE 188 HZ -0.02 -0.04 -0.17 -0.04 7.32 7.06 1nqiB1 ARG 189 H -0.73 0.18 -0.02 -0.55 8.46 7.34 1nqiB1 ARG 189 HA -0.27 0.07 0.45 -0.75 4.34 3.84 1nqiB1 ARG 189 HB2 0.26 -0.03 -0.15 -0.04 1.90 1.94 1nqiB1 ARG 189 HB3 -0.17 -0.02 0.07 -0.04 1.80 1.65 1nqiB1 ARG 189 HG2 0.00 -0.08 0.16 -0.04 1.67 1.71 1nqiB1 ARG 189 HG3 0.15 0.17 0.20 -0.04 1.67 2.15 1nqiB1 ARG 189 HD2 -0.02 -0.10 -0.05 -0.04 3.22 3.01 1nqiB1 ARG 189 HD3 0.07 0.23 -0.00 -0.04 3.22 3.48 1nqiB1 ASN 190 H -0.49 0.17 0.08 -0.55 8.53 7.74 1nqiB1 ASN 190 HA -0.20 -0.01 0.37 -0.75 4.76 4.16 1nqiB1 ASN 190 HB2 -0.13 0.04 -0.10 -0.04 2.88 2.64 1nqiB1 ASN 190 HB3 -0.21 0.19 -0.12 -0.04 2.79 2.60 1nqiB1 ASN 190 HD21 -0.07 0.00 0.06 -0.04 7.03 6.99 1nqiB1 ASN 190 HD22 -0.10 0.02 0.04 -0.04 7.74 7.67 1nqiB1 ARG 191 H -0.97 0.08 -0.22 -0.55 8.46 6.80 1nqiB1 ARG 191 HA -0.27 0.23 0.81 -0.75 4.34 4.35 1nqiB1 ARG 191 HB2 -0.20 -0.02 0.03 -0.04 1.90 1.68 1nqiB1 ARG 191 HB3 -0.25 -0.07 0.17 -0.04 1.80 1.61 1nqiB1 ARG 191 HG2 -0.40 0.24 -0.47 -0.04 1.67 1.00 1nqiB1 ARG 191 HG3 -0.29 -0.03 -0.05 -0.04 1.67 1.25 1nqiB1 ARG 191 HD2 -0.56 -0.04 0.02 -0.04 3.22 2.60 1nqiB1 ARG 191 HD3 -0.43 0.05 0.14 -0.04 3.22 2.94 1nqiB1 GLN 192 H 0.07 0.22 -0.08 -0.55 8.47 8.13 1nqiB1 GLN 192 HA 0.25 0.10 0.36 -0.75 4.36 4.31 1nqiB1 GLN 192 HB2 0.18 0.01 0.08 -0.04 2.15 2.38 1nqiB1 GLN 192 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 1nqiB1 GLN 192 HG2 0.05 0.06 -0.03 -0.04 2.40 2.43 1nqiB1 GLN 192 HG3 0.03 0.00 -0.14 -0.04 2.39 2.24 1nqiB1 GLN 192 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.91 1nqiB1 GLN 192 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 1nqiB1 GLU 193 H -0.01 0.10 -0.23 -0.55 8.60 7.91 1nqiB1 GLU 193 HA -0.01 0.10 0.45 -0.75 4.29 4.07 1nqiB1 GLU 193 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1nqiB1 GLU 193 HB3 0.09 0.09 -0.02 -0.04 1.99 2.11 1nqiB1 GLU 193 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 1nqiB1 GLU 193 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1nqiB1 HIS 194 H 0.03 0.10 -0.22 -0.55 8.41 7.78 1nqiB1 HIS 194 HA 0.20 0.08 0.43 -0.75 4.63 4.59 1nqiB1 HIS 194 HB2 0.11 0.05 0.07 -0.04 3.26 3.45 1nqiB1 HIS 194 HB3 0.13 0.13 -0.15 -0.04 3.20 3.27 1nqiB1 HIS 194 HD2 -0.05 -0.06 -0.04 -0.04 6.97 6.78 1nqiB1 HIS 194 HE1 0.07 0.06 -0.04 -0.04 7.75 7.80 1nqiB1 LEU 195 H 0.22 0.38 -0.20 -0.55 8.37 8.23 1nqiB1 LEU 195 HA 0.14 0.08 0.32 -0.75 4.35 4.14 1nqiB1 LEU 195 HB2 0.06 -0.03 0.08 -0.04 1.64 1.71 1nqiB1 LEU 195 HB3 -0.09 0.06 -0.04 -0.04 1.64 1.53 1nqiB1 LEU 195 HG -0.50 -0.03 -0.06 -0.04 1.64 1.02 1nqiB1 LEU 195 HD13 -0.82 -0.01 -0.11 -0.04 0.93 -0.05 1nqiB1 LEU 195 HD23 -0.30 0.01 -0.03 -0.04 0.89 0.53 1nqiB1 LYS 196 H 0.06 0.42 -0.23 -0.55 8.42 8.11 1nqiB1 LYS 196 HA 0.04 -0.02 0.34 -0.75 4.32 3.93 1nqiB1 LYS 196 HB2 -0.16 0.19 0.18 -0.04 1.87 2.05 1nqiB1 LYS 196 HB3 -0.17 -0.08 -0.05 -0.04 1.79 1.46 1nqiB1 LYS 196 HG2 -0.04 -0.10 0.00 -0.04 1.46 1.28 1nqiB1 LYS 196 HG3 -0.02 0.18 0.06 -0.04 1.46 1.63 1nqiB1 LYS 196 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 1nqiB1 LYS 196 HD3 -0.12 0.08 0.01 -0.04 1.68 1.61 1nqiB1 LYS 196 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.85 1nqiB1 LYS 196 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.81 1nqiB1 TYR 197 H 0.12 0.40 -0.14 -0.55 8.29 8.11 1nqiB1 TYR 197 HA 0.20 -0.00 0.41 -0.75 4.56 4.41 1nqiB1 TYR 197 HB2 0.22 0.12 0.16 -0.04 3.06 3.52 1nqiB1 TYR 197 HB3 0.52 -0.01 -0.06 -0.04 2.98 3.40 1nqiB1 TYR 197 HD2 0.14 -0.00 0.01 -0.04 7.15 7.26 1nqiB1 TYR 197 HE2 0.07 0.06 -0.04 -0.04 6.85 6.91 1nqiB1 TRP 198 H 0.48 0.60 -0.10 -0.55 7.97 8.40 1nqiB1 TRP 198 HA 0.21 0.01 0.31 -0.75 4.62 4.40 1nqiB1 TRP 198 HB2 0.12 0.20 0.14 -0.04 3.23 3.65 1nqiB1 TRP 198 HB3 0.05 0.02 0.14 -0.04 3.23 3.39 1nqiB1 TRP 198 HD1 0.10 0.03 -0.07 -0.04 7.22 7.24 1nqiB1 TRP 198 HE1 0.12 0.04 -0.03 -0.04 10.20 10.29 1nqiB1 TRP 198 HE3 -0.05 0.03 -0.35 -0.04 7.59 7.17 1nqiB1 TRP 198 HZ2 0.10 -0.00 -0.09 -0.04 7.44 7.40 1nqiB1 TRP 198 HZ3 -0.21 0.05 -0.09 -0.04 7.13 6.83 1nqiB1 TRP 198 HH2 -0.10 0.03 -0.09 -0.04 7.19 6.98 1nqiB1 LEU 199 H 0.39 0.61 -0.14 -0.55 8.37 8.68 1nqiB1 LEU 199 HA 0.25 0.02 0.41 -0.75 4.35 4.28 1nqiB1 LEU 199 HB2 0.23 0.03 0.09 -0.04 1.64 1.95 1nqiB1 LEU 199 HB3 0.37 -0.02 -0.01 -0.04 1.64 1.93 1nqiB1 LEU 199 HG 0.26 0.10 0.03 -0.04 1.64 1.98 1nqiB1 LEU 199 HD13 0.03 -0.05 -0.13 -0.04 0.93 0.74 1nqiB1 LEU 199 HD23 0.40 0.01 -0.04 -0.04 0.89 1.22 1nqiB1 TYR 200 H 0.25 0.50 -0.12 -0.55 8.29 8.36 1nqiB1 TYR 200 HA -0.04 -0.02 0.39 -0.75 4.56 4.13 1nqiB1 TYR 200 HB2 -0.07 -0.13 0.07 -0.04 3.06 2.89 1nqiB1 TYR 200 HB3 -0.08 0.11 0.18 -0.04 2.98 3.15 1nqiB1 TYR 200 HD2 -0.72 -0.02 -0.05 -0.04 7.15 6.32 1nqiB1 TYR 200 HE2 -0.39 -0.02 -0.03 -0.04 6.85 6.37 1nqiB1 TYR 201 H 0.11 0.55 -0.18 -0.55 8.29 8.23 1nqiB1 TYR 201 HA -0.33 0.12 0.75 -0.75 4.56 4.36 1nqiB1 TYR 201 HB2 -0.10 0.06 0.11 -0.04 3.06 3.09 1nqiB1 TYR 201 HB3 -0.19 -0.00 -0.02 -0.04 2.98 2.73 1nqiB1 TYR 201 HD2 0.08 0.05 -0.04 -0.04 7.15 7.21 1nqiB1 TYR 201 HE2 0.08 0.04 0.02 -0.04 6.85 6.95 1nqiB1 LEU 202 H -0.47 0.69 0.13 -0.55 8.37 8.17 1nqiB1 LEU 202 HA -0.53 0.01 0.36 -0.75 4.35 3.43 1nqiB1 LEU 202 HB2 -1.72 0.19 0.13 -0.04 1.64 0.20 1nqiB1 LEU 202 HB3 -1.13 -0.05 -0.07 -0.04 1.64 0.35 1nqiB1 LEU 202 HG -2.02 -0.02 -0.00 -0.04 1.64 -0.44 1nqiB1 LEU 202 HD13 -0.86 -0.01 -0.01 -0.04 0.93 0.00 1nqiB1 LEU 202 HD23 -0.97 0.01 0.08 -0.04 0.89 -0.04 1nqiB1 HIS 203 H -0.22 0.44 -0.06 -0.55 8.41 8.04 1nqiB1 HIS 203 HA -0.13 -0.01 0.30 -0.75 4.63 4.02 1nqiB1 HIS 203 HB2 -0.05 0.20 0.11 -0.04 3.26 3.49 1nqiB1 HIS 203 HB3 -0.03 -0.02 -0.06 -0.04 3.20 3.05 1nqiB1 HIS 203 HD2 0.14 -0.06 0.04 -0.04 6.97 7.06 1nqiB1 HIS 203 HE1 0.33 0.06 -0.07 -0.04 7.75 8.03 1nqiB1 PRO 204 HA -0.12 0.04 0.44 -0.51 4.44 4.29 1nqiB1 PRO 204 HB2 -0.17 0.06 0.04 -0.04 2.28 2.18 1nqiB1 PRO 204 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.90 1nqiB1 PRO 204 HG2 -0.26 0.09 0.08 -0.04 2.03 1.89 1nqiB1 PRO 204 HG3 -0.13 -0.01 -0.00 -0.04 2.03 1.85 1nqiB1 PRO 204 HD2 -0.21 0.33 -0.34 -0.04 3.68 3.42 1nqiB1 PRO 204 HD3 -0.07 0.08 -0.03 -0.04 3.65 3.60 1nqiB1 ILE 205 H -0.23 0.42 -0.18 -0.55 8.25 7.70 1nqiB1 ILE 205 HA -0.18 -0.02 0.36 -0.75 4.18 3.59 1nqiB1 ILE 205 HB -0.38 0.07 0.15 -0.04 1.89 1.68 1nqiB1 ILE 205 HG12 -0.17 -0.11 -0.03 -0.04 1.49 1.14 1nqiB1 ILE 205 HG13 -0.19 0.13 0.06 -0.04 1.21 1.18 1nqiB1 ILE 205 HG23 -0.30 -0.03 -0.17 -0.04 0.93 0.39 1nqiB1 ILE 205 HD13 -0.23 -0.03 -0.17 -0.04 0.88 0.41 1nqiB1 LEU 206 H -0.37 0.86 -0.04 -0.55 8.37 8.28 1nqiB1 LEU 206 HA -0.29 -0.02 0.33 -0.75 4.35 3.62 1nqiB1 LEU 206 HB2 -0.75 0.11 0.00 -0.04 1.64 0.96 1nqiB1 LEU 206 HB3 -0.98 -0.05 -0.04 -0.04 1.64 0.53 1nqiB1 LEU 206 HG -0.59 0.14 0.02 -0.04 1.64 1.17 1nqiB1 LEU 206 HD13 -0.65 -0.02 -0.17 -0.04 0.93 0.04 1nqiB1 LEU 206 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.39 1nqiB1 GLN 207 H -0.21 0.49 -0.28 -0.55 8.47 7.93 1nqiB1 GLN 207 HA -0.31 0.05 0.49 -0.75 4.36 3.83 1nqiB1 GLN 207 HB2 -0.21 0.13 0.17 -0.04 2.15 2.19 1nqiB1 GLN 207 HB3 -0.32 -0.07 0.01 -0.04 2.02 1.60 1nqiB1 GLN 207 HG2 -1.87 -0.05 -0.04 -0.04 2.40 0.40 1nqiB1 GLN 207 HG3 -0.28 0.06 -0.00 -0.04 2.39 2.12 1nqiB1 GLN 207 HE21 -0.06 -0.06 -0.14 -0.04 6.97 6.67 1nqiB1 GLN 207 HE22 -0.00 0.19 -0.29 -0.04 7.69 7.55 1nqiB1 ARG 208 H -0.13 0.57 -0.09 -0.55 8.46 8.26 1nqiB1 ARG 208 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 1nqiB1 ARG 208 HB2 -0.11 0.21 0.18 -0.04 1.90 2.14 1nqiB1 ARG 208 HB3 -0.10 -0.01 -0.06 -0.04 1.80 1.59 1nqiB1 ARG 208 HG2 -0.06 -0.16 -0.34 -0.04 1.67 1.07 1nqiB1 ARG 208 HG3 -0.06 -0.03 0.00 -0.04 1.67 1.54 1nqiB1 ARG 208 HD2 -0.10 -0.15 -0.04 -0.04 3.22 2.88 1nqiB1 ARG 208 HD3 -0.07 0.21 0.02 -0.04 3.22 3.33 1nqiB1 GLN 209 H -0.09 0.43 -0.32 -0.55 8.47 7.95 1nqiB1 GLN 209 HA -0.03 -0.01 0.43 -0.75 4.36 4.00 1nqiB1 GLN 209 HB2 -0.07 0.08 0.05 -0.04 2.15 2.16 1nqiB1 GLN 209 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.93 1nqiB1 GLN 209 HG2 -0.06 0.04 -0.01 -0.04 2.40 2.32 1nqiB1 GLN 209 HG3 -0.12 0.18 0.00 -0.04 2.39 2.41 1nqiB1 GLN 209 HE21 -0.02 0.20 -0.16 -0.04 6.97 6.95 1nqiB1 GLN 209 HE22 -0.08 0.19 -0.15 -0.04 7.69 7.60 1nqiB1 GLN 210 H 0.05 0.43 -0.82 -0.55 8.47 7.58 1nqiB1 GLN 210 HA 0.20 0.05 0.32 -0.75 4.36 4.18 1nqiB1 GLN 210 HB2 0.09 0.13 -0.19 -0.04 2.15 2.14 1nqiB1 GLN 210 HB3 0.11 -0.11 0.14 -0.04 2.02 2.11 1nqiB1 GLN 210 HG2 0.09 -0.01 0.03 -0.04 2.40 2.47 1nqiB1 GLN 210 HG3 0.05 0.23 -0.13 -0.04 2.39 2.50 1nqiB1 GLN 210 HE21 0.03 -0.02 0.02 -0.04 6.97 6.97 1nqiB1 GLN 210 HE22 0.05 -0.00 0.02 -0.04 7.69 7.71 1nqiB1 LEU 211 H 0.22 0.32 -0.05 -0.55 8.37 8.31 1nqiB1 LEU 211 HA 0.24 0.11 0.78 -0.75 4.35 4.72 1nqiB1 LEU 211 HB2 0.29 -0.03 -0.07 -0.04 1.64 1.78 1nqiB1 LEU 211 HB3 0.23 -0.03 -0.02 -0.04 1.64 1.78 1nqiB1 LEU 211 HG 0.06 0.02 -0.28 -0.04 1.64 1.40 1nqiB1 LEU 211 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1nqiB1 LEU 211 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1nqiB1 ASP 212 H 0.24 0.54 0.24 -0.55 8.40 8.87 1nqiB1 ASP 212 HA 0.10 0.22 0.86 -0.75 4.63 5.06 1nqiB1 ASP 212 HB2 0.09 -0.05 0.14 -0.04 2.71 2.85 1nqiB1 ASP 212 HB3 0.17 0.09 0.23 -0.04 2.70 3.15 1nqiB1 TYR 213 H 0.07 0.31 0.05 -0.55 8.29 8.17 1nqiB1 TYR 213 HA 0.24 0.24 1.18 -0.75 4.56 5.47 1nqiB1 TYR 213 HB2 0.12 0.01 0.12 -0.04 3.06 3.27 1nqiB1 TYR 213 HB3 0.14 -0.10 -0.14 -0.04 2.98 2.84 1nqiB1 TYR 213 HD2 0.16 0.03 -0.30 -0.04 7.15 7.00 1nqiB1 TYR 213 HE2 -0.00 0.00 -0.22 -0.04 6.85 6.59 1nqiB1 GLY 214 H 0.29 0.45 0.45 -0.55 8.43 9.08 1nqiB1 GLY 214 HA2 0.06 0.40 0.90 -0.51 4.01 4.86 1nqiB1 GLY 214 HA3 0.23 -0.04 0.30 -0.51 4.01 3.99 1nqiB1 ILE 215 H 0.00 0.49 0.30 -0.55 8.25 8.49 1nqiB1 ILE 215 HA 0.11 0.16 1.08 -0.75 4.18 4.78 1nqiB1 ILE 215 HB 0.20 0.01 0.33 -0.04 1.89 2.39 1nqiB1 ILE 215 HG12 0.44 0.20 0.05 -0.04 1.49 2.13 1nqiB1 ILE 215 HG13 0.24 -0.01 0.04 -0.04 1.21 1.44 1nqiB1 ILE 215 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.71 1nqiB1 ILE 215 HD13 0.34 -0.00 -0.18 -0.04 0.88 0.99 1nqiB1 TYR 216 H 0.12 0.82 0.41 -0.55 8.29 9.09 1nqiB1 TYR 216 HA 0.06 0.29 1.22 -0.75 4.56 5.37 1nqiB1 TYR 216 HB2 -0.02 0.00 0.15 -0.04 3.06 3.14 1nqiB1 TYR 216 HB3 0.01 -0.07 -0.06 -0.04 2.98 2.83 1nqiB1 TYR 216 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.97 1nqiB1 TYR 216 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.68 1nqiB1 VAL 217 H 0.07 0.84 0.41 -0.55 8.24 9.02 1nqiB1 VAL 217 HA -0.10 0.20 0.84 -0.75 4.13 4.32 1nqiB1 VAL 217 HB -0.07 -0.04 0.19 -0.04 2.12 2.15 1nqiB1 VAL 217 HG13 -0.55 -0.03 -0.20 -0.04 0.97 0.14 1nqiB1 VAL 217 HG23 -0.48 0.01 -0.11 -0.04 0.95 0.33 1nqiB1 ILE 218 H 0.07 0.74 0.21 -0.55 8.25 8.72 1nqiB1 ILE 218 HA 0.08 0.18 0.87 -0.75 4.18 4.56 1nqiB1 ILE 218 HB 0.05 -0.12 0.12 -0.04 1.89 1.90 1nqiB1 ILE 218 HG12 0.07 0.04 -0.14 -0.04 1.49 1.42 1nqiB1 ILE 218 HG13 0.03 0.04 -0.01 -0.04 1.21 1.22 1nqiB1 ILE 218 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1nqiB1 ILE 218 HD13 0.08 0.01 -0.35 -0.04 0.88 0.58 1nqiB1 ASN 219 H 0.14 0.57 0.16 -0.55 8.53 8.85 1nqiB1 ASN 219 HA 0.34 0.27 0.78 -0.75 4.76 5.41 1nqiB1 ASN 219 HB2 0.33 -0.05 -0.15 -0.04 2.88 2.97 1nqiB1 ASN 219 HB3 0.19 -0.01 -0.06 -0.04 2.79 2.87 1nqiB1 ASN 219 HD21 0.17 -0.01 -0.13 -0.04 7.03 7.03 1nqiB1 ASN 219 HD22 0.17 -0.03 -0.10 -0.04 7.74 7.74 1nqiB1 GLN 220 H 0.20 0.60 0.43 -0.55 8.47 9.16 1nqiB1 GLN 220 HA 0.08 0.09 0.74 -0.75 4.36 4.52 1nqiB1 GLN 220 HB2 0.01 -0.07 0.16 -0.04 2.15 2.20 1nqiB1 GLN 220 HB3 0.19 -0.04 0.21 -0.04 2.02 2.35 1nqiB1 GLN 220 HG2 0.14 0.23 -0.17 -0.04 2.40 2.56 1nqiB1 GLN 220 HG3 0.08 -0.05 0.09 -0.04 2.39 2.47 1nqiB1 GLN 220 HE21 0.28 0.37 -0.26 -0.04 6.97 7.31 1nqiB1 GLN 220 HE22 0.23 -0.00 -0.17 -0.04 7.69 7.71 1nqiB1 ALA 221 H 0.10 0.58 0.43 -0.55 8.40 8.98 1nqiB1 ALA 221 HA 0.10 0.06 0.65 -0.75 4.34 4.39 1nqiB1 ALA 221 HB3 0.09 -0.03 0.05 -0.04 1.41 1.47 1nqiB1 GLY 222 H 0.07 0.06 0.17 -0.55 8.43 8.19 1nqiB1 GLY 222 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 1nqiB1 GLY 222 HA3 0.08 0.13 0.65 -0.51 4.01 4.36 1nqiB1 GLU 223 H 0.06 0.06 0.18 -0.55 8.60 8.36 1nqiB1 GLU 223 HA 0.07 0.25 0.94 -0.75 4.29 4.80 1nqiB1 GLU 223 HB2 0.03 0.00 0.01 -0.04 2.09 2.10 1nqiB1 GLU 223 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 1nqiB1 GLU 223 HG2 0.04 -0.12 -0.13 -0.04 2.34 2.09 1nqiB1 GLU 223 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1nqiB1 SER 224 H 0.10 0.02 0.08 -0.55 8.46 8.12 1nqiB1 SER 224 HA 0.05 0.05 0.56 -0.75 4.49 4.39 1nqiB1 SER 224 HB2 0.24 0.10 0.08 -0.04 3.95 4.32 1nqiB1 SER 224 HB3 -0.00 -0.04 0.19 -0.04 3.93 4.04 1nqiB1 MET 225 H 0.17 0.03 0.15 -0.55 8.47 8.27 1nqiB1 MET 225 HA 0.20 0.33 0.53 -0.75 4.52 4.83 1nqiB1 MET 225 HB2 0.34 -0.06 0.02 -0.04 2.15 2.40 1nqiB1 MET 225 HB3 0.26 -0.07 0.09 -0.04 2.03 2.28 1nqiB1 MET 225 HG2 0.12 -0.02 0.09 -0.04 2.63 2.77 1nqiB1 MET 225 HG3 0.15 0.03 -0.01 -0.04 2.56 2.70 1nqiB1 MET 225 HE3 0.06 0.04 0.05 -0.04 2.10 2.21 1nqiB1 PHE 226 H 0.33 0.32 0.36 -0.55 8.34 8.80 1nqiB1 PHE 226 HA 0.08 0.10 0.40 -0.75 4.62 4.45 1nqiB1 PHE 226 HB2 0.06 0.10 0.09 -0.04 3.15 3.36 1nqiB1 PHE 226 HB3 0.09 -0.10 0.07 -0.04 3.06 3.07 1nqiB1 PHE 226 HD2 0.03 0.02 -0.09 -0.04 7.28 7.21 1nqiB1 PHE 226 HE2 0.01 0.03 -0.22 -0.04 7.38 7.15 1nqiB1 PHE 226 HZ 0.03 -0.02 -0.37 -0.04 7.32 6.91 1nqiB1 ASN 227 H -0.55 0.20 0.07 -0.55 8.53 7.70 1nqiB1 ASN 227 HA -0.33 0.28 0.94 -0.75 4.76 4.89 1nqiB1 ASN 227 HB2 -0.98 0.13 -0.05 -0.04 2.88 1.94 1nqiB1 ASN 227 HB3 -0.62 -0.04 0.20 -0.04 2.79 2.29 1nqiB1 ASN 227 HD21 -1.08 0.39 -0.04 -0.04 7.03 6.26 1nqiB1 ASN 227 HD22 -2.95 0.01 -0.08 -0.04 7.74 4.69 1nqiB1 ARG 228 H -0.24 0.24 -0.07 -0.55 8.46 7.85 1nqiB1 ARG 228 HA -0.39 0.06 0.37 -0.75 4.34 3.62 1nqiB1 ARG 228 HB2 0.11 0.02 0.07 -0.04 1.90 2.06 1nqiB1 ARG 228 HB3 -0.10 -0.07 0.10 -0.04 1.80 1.69 1nqiB1 ARG 228 HG2 -0.06 0.05 -0.27 -0.04 1.67 1.36 1nqiB1 ARG 228 HG3 0.09 0.04 -0.01 -0.04 1.67 1.74 1nqiB1 ARG 228 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.27 1nqiB1 ARG 228 HD3 -0.06 -0.09 -0.04 -0.04 3.22 2.99 1nqiB1 ALA 229 H -0.21 0.12 -0.09 -0.55 8.40 7.68 1nqiB1 ALA 229 HA -0.08 0.06 0.33 -0.75 4.34 3.90 1nqiB1 ALA 229 HB3 -0.16 0.02 0.01 -0.04 1.41 1.23 1nqiB1 LYS 230 H -0.27 0.09 -0.28 -0.55 8.42 7.42 1nqiB1 LYS 230 HA -0.10 0.13 0.42 -0.75 4.32 4.01 1nqiB1 LYS 230 HB2 -0.37 0.04 0.13 -0.04 1.87 1.63 1nqiB1 LYS 230 HB3 -0.33 0.03 0.09 -0.04 1.79 1.54 1nqiB1 LYS 230 HG2 -0.11 -0.05 -0.05 -0.04 1.46 1.21 1nqiB1 LYS 230 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.39 1nqiB1 LYS 230 HD2 -0.17 0.11 0.10 -0.04 1.69 1.69 1nqiB1 LYS 230 HD3 -0.16 -0.00 0.05 -0.04 1.68 1.53 1nqiB1 LYS 230 HE2 0.10 -0.01 0.10 -0.04 2.99 3.13 1nqiB1 LYS 230 HE3 0.08 -0.10 0.09 -0.04 2.99 3.02 1nqiB1 LEU 231 H -0.24 0.48 -0.10 -0.55 8.37 7.96 1nqiB1 LEU 231 HA -0.13 0.02 0.33 -0.75 4.35 3.81 1nqiB1 LEU 231 HB2 -0.17 0.08 0.14 -0.04 1.64 1.66 1nqiB1 LEU 231 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 1nqiB1 LEU 231 HG -0.31 0.11 0.09 -0.04 1.64 1.49 1nqiB1 LEU 231 HD13 -0.52 -0.04 -0.01 -0.04 0.93 0.32 1nqiB1 LEU 231 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1nqiB1 LEU 232 H -0.01 0.39 -0.28 -0.55 8.37 7.92 1nqiB1 LEU 232 HA 0.20 0.02 0.39 -0.75 4.35 4.21 1nqiB1 LEU 232 HB2 0.23 0.11 0.08 -0.04 1.64 2.03 1nqiB1 LEU 232 HB3 0.29 -0.01 -0.03 -0.04 1.64 1.84 1nqiB1 LEU 232 HG 0.05 0.19 -0.03 -0.04 1.64 1.82 1nqiB1 LEU 232 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.63 1nqiB1 LEU 232 HD23 0.36 -0.01 -0.08 -0.04 0.89 1.11 1nqiB1 ASN 233 H 0.04 0.54 -0.19 -0.55 8.53 8.36 1nqiB1 ASN 233 HA 0.08 -0.02 0.34 -0.75 4.76 4.40 1nqiB1 ASN 233 HB2 -0.02 0.17 0.17 -0.04 2.88 3.15 1nqiB1 ASN 233 HB3 0.03 -0.02 -0.10 -0.04 2.79 2.66 1nqiB1 ASN 233 HD21 -0.03 0.65 -0.18 -0.04 7.03 7.43 1nqiB1 ASN 233 HD22 -0.02 -0.07 -0.23 -0.04 7.74 7.38 1nqiB1 VAL 234 H -0.11 0.53 -0.19 -0.55 8.24 7.92 1nqiB1 VAL 234 HA -0.34 0.02 0.27 -0.75 4.13 3.33 1nqiB1 VAL 234 HB -0.20 0.11 0.08 -0.04 2.12 2.07 1nqiB1 VAL 234 HG13 -0.48 -0.02 -0.22 -0.04 0.97 0.21 1nqiB1 VAL 234 HG23 -0.59 0.05 -0.11 -0.04 0.95 0.25 1nqiB1 GLY 235 H -0.02 0.58 -0.19 -0.55 8.43 8.25 1nqiB1 GLY 235 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.65 1nqiB1 GLY 235 HA3 0.01 0.05 0.23 -0.51 4.01 3.80 1nqiB1 PHE 236 H 0.07 0.52 -0.31 -0.55 8.34 8.07 1nqiB1 PHE 236 HA -0.38 -0.02 0.35 -0.75 4.62 3.81 1nqiB1 PHE 236 HB2 -0.77 -0.04 0.06 -0.04 3.15 2.37 1nqiB1 PHE 236 HB3 -0.34 0.21 0.17 -0.04 3.06 3.06 1nqiB1 PHE 236 HD2 -1.33 0.01 -0.11 -0.04 7.28 5.81 1nqiB1 PHE 236 HE2 -0.49 -0.02 -0.08 -0.04 7.38 6.75 1nqiB1 PHE 236 HZ -0.07 0.00 -0.05 -0.04 7.32 7.15 1nqiB1 LYS 237 H 0.09 0.48 -0.06 -0.55 8.42 8.37 1nqiB1 LYS 237 HA -0.14 0.04 0.43 -0.75 4.32 3.90 1nqiB1 LYS 237 HB2 0.15 0.07 0.12 -0.04 1.87 2.17 1nqiB1 LYS 237 HB3 0.16 -0.03 -0.07 -0.04 1.79 1.81 1nqiB1 LYS 237 HG2 0.13 -0.01 0.01 -0.04 1.46 1.55 1nqiB1 LYS 237 HG3 0.27 -0.00 -0.01 -0.04 1.46 1.67 1nqiB1 LYS 237 HD2 0.22 0.02 -0.04 -0.04 1.69 1.85 1nqiB1 LYS 237 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.72 1nqiB1 LYS 237 HE2 0.15 0.00 -0.03 -0.04 2.99 3.07 1nqiB1 LYS 237 HE3 0.09 0.01 -0.03 -0.04 2.99 3.03 1nqiB1 GLU 238 H -0.03 0.64 -0.09 -0.55 8.60 8.57 1nqiB1 GLU 238 HA 0.04 0.03 0.39 -0.75 4.29 4.00 1nqiB1 GLU 238 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 1nqiB1 GLU 238 HB3 0.06 -0.05 -0.06 -0.04 1.99 1.90 1nqiB1 GLU 238 HG2 0.07 0.10 -0.04 -0.04 2.34 2.43 1nqiB1 GLU 238 HG3 0.06 -0.08 -0.13 -0.04 2.34 2.15 1nqiB1 ALA 239 H -0.26 0.71 -0.10 -0.55 8.40 8.21 1nqiB1 ALA 239 HA -0.51 -0.01 0.39 -0.75 4.34 3.46 1nqiB1 ALA 239 HB3 -0.58 0.01 0.06 -0.04 1.41 0.86 1nqiB1 LEU 240 H -0.12 0.43 -0.26 -0.55 8.37 7.87 1nqiB1 LEU 240 HA 0.11 0.12 0.46 -0.75 4.35 4.28 1nqiB1 LEU 240 HB2 -0.23 0.19 0.16 -0.04 1.64 1.72 1nqiB1 LEU 240 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 1nqiB1 LEU 240 HG -0.08 -0.06 0.04 -0.04 1.64 1.50 1nqiB1 LEU 240 HD13 0.12 0.01 0.11 -0.04 0.93 1.13 1nqiB1 LEU 240 HD23 -0.71 0.00 -0.01 -0.04 0.89 0.13 1nqiB1 LYS 241 H 0.02 0.33 -0.53 -0.55 8.42 7.69 1nqiB1 LYS 241 HA 0.03 0.02 0.50 -0.75 4.32 4.11 1nqiB1 LYS 241 HB2 0.06 0.22 0.12 -0.04 1.87 2.23 1nqiB1 LYS 241 HB3 0.05 -0.09 0.03 -0.04 1.79 1.74 1nqiB1 LYS 241 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 1nqiB1 LYS 241 HG3 0.03 0.17 0.04 -0.04 1.46 1.65 1nqiB1 LYS 241 HD2 0.07 -0.02 0.03 -0.04 1.69 1.73 1nqiB1 LYS 241 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.62 1nqiB1 LYS 241 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1nqiB1 LYS 241 HE3 0.08 0.04 -0.15 -0.04 2.99 2.91 1nqiB1 ASP 242 H 0.14 0.45 -0.18 -0.55 8.40 8.26 1nqiB1 ASP 242 HA 0.10 0.05 0.59 -0.75 4.63 4.62 1nqiB1 ASP 242 HB2 0.39 0.21 0.18 -0.04 2.71 3.44 1nqiB1 ASP 242 HB3 0.23 -0.06 -0.10 -0.04 2.70 2.73 1nqiB1 TYR 243 H 0.09 0.48 0.05 -0.55 8.29 8.36 1nqiB1 TYR 243 HA -0.16 0.07 0.55 -0.75 4.56 4.27 1nqiB1 TYR 243 HB2 -0.27 0.11 -0.48 -0.04 3.06 2.37 1nqiB1 TYR 243 HB3 -1.18 -0.04 -0.20 -0.04 2.98 1.52 1nqiB1 TYR 243 HD2 -0.68 0.01 -0.12 -0.04 7.15 6.32 1nqiB1 TYR 243 HE2 -0.13 0.00 -0.06 -0.04 6.85 6.63 1nqiB1 ASP 244 H -0.76 0.14 0.03 -0.55 8.40 7.27 1nqiB1 ASP 244 HA -0.14 0.21 0.70 -0.75 4.63 4.64 1nqiB1 ASP 244 HB2 -0.26 -0.02 0.11 -0.04 2.71 2.50 1nqiB1 ASP 244 HB3 -0.33 -0.02 0.22 -0.04 2.70 2.53 1nqiB1 TYR 245 H -0.05 0.40 -0.17 -0.55 8.29 7.91 1nqiB1 TYR 245 HA -0.07 0.05 0.45 -0.75 4.56 4.24 1nqiB1 TYR 245 HB2 -0.30 -0.01 0.03 -0.04 3.06 2.73 1nqiB1 TYR 245 HB3 -0.51 0.04 0.07 -0.04 2.98 2.54 1nqiB1 TYR 245 HD2 0.02 0.02 -0.43 -0.04 7.15 6.73 1nqiB1 TYR 245 HE2 0.14 0.10 -0.17 -0.04 6.85 6.88 1nqiB1 ASN 246 H 0.03 0.41 0.41 -0.55 8.53 8.84 1nqiB1 ASN 246 HA 0.12 0.19 1.05 -0.75 4.76 5.36 1nqiB1 ASN 246 HB2 0.07 -0.12 0.27 -0.04 2.88 3.07 1nqiB1 ASN 246 HB3 0.03 0.09 0.07 -0.04 2.79 2.94 1nqiB1 ASN 246 HD21 0.00 0.21 0.15 -0.04 7.03 7.35 1nqiB1 ASN 246 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.76 1nqiB1 CYS 247 H -0.24 0.43 0.22 -0.55 8.50 8.37 1nqiB1 CYS 247 HA 0.12 0.04 0.81 -0.75 4.58 4.79 1nqiB1 CYS 247 HB2 0.07 0.05 -0.22 -0.04 2.97 2.83 1nqiB1 CYS 247 HB3 0.00 0.06 -0.17 -0.04 2.97 2.82 1nqiB1 PHE 248 H 0.18 0.55 0.14 -0.55 8.34 8.67 1nqiB1 PHE 248 HA -0.25 0.31 1.09 -0.75 4.62 5.02 1nqiB1 PHE 248 HB2 -0.14 0.01 0.11 -0.04 3.15 3.09 1nqiB1 PHE 248 HB3 -0.76 0.02 -0.04 -0.04 3.06 2.23 1nqiB1 PHE 248 HD2 -0.10 0.02 -0.18 -0.04 7.28 6.99 1nqiB1 PHE 248 HE2 -0.17 0.01 -0.10 -0.04 7.38 7.09 1nqiB1 PHE 248 HZ -0.37 0.08 -0.05 -0.04 7.32 6.94 1nqiB1 VAL 249 H -0.22 0.54 0.25 -0.55 8.24 8.26 1nqiB1 VAL 249 HA -0.12 0.24 1.05 -0.75 4.13 4.55 1nqiB1 VAL 249 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1nqiB1 VAL 249 HG13 -0.11 -0.00 -0.24 -0.04 0.97 0.58 1nqiB1 VAL 249 HG23 -0.03 0.00 -0.32 -0.04 0.95 0.56 1nqiB1 PHE 250 H 0.09 0.68 0.34 -0.55 8.34 8.90 1nqiB1 PHE 250 HA 0.08 0.25 1.03 -0.75 4.62 5.23 1nqiB1 PHE 250 HB2 0.05 -0.08 0.13 -0.04 3.15 3.21 1nqiB1 PHE 250 HB3 0.10 -0.04 0.02 -0.04 3.06 3.10 1nqiB1 PHE 250 HD2 0.21 -0.00 -0.09 -0.04 7.28 7.36 1nqiB1 PHE 250 HE2 0.13 0.03 -0.09 -0.04 7.38 7.40 1nqiB1 PHE 250 HZ -0.52 0.01 -0.10 -0.04 7.32 6.67 1nqiB1 SER 251 H 0.09 0.75 0.32 -0.55 8.46 9.07 1nqiB1 SER 251 HA 0.11 0.22 1.27 -0.75 4.49 5.34 1nqiB1 SER 251 HB2 0.22 -0.04 -0.16 -0.04 3.95 3.93 1nqiB1 SER 251 HB3 0.16 -0.01 -0.04 -0.04 3.93 4.00 1nqiB1 ASP 252 H 0.12 0.47 0.28 -0.55 8.40 8.72 1nqiB1 ASP 252 HA 0.11 0.05 0.56 -0.75 4.63 4.60 1nqiB1 ASP 252 HB2 0.15 0.01 0.11 -0.04 2.71 2.94 1nqiB1 ASP 252 HB3 0.13 -0.12 0.10 -0.04 2.70 2.78 1nqiB1 VAL 253 H 0.09 0.13 0.20 -0.55 8.24 8.11 1nqiB1 VAL 253 HA -0.17 0.22 0.40 -0.75 4.13 3.84 1nqiB1 VAL 253 HB 0.08 0.14 0.10 -0.04 2.12 2.40 1nqiB1 VAL 253 HG13 0.19 -0.04 -0.06 -0.04 0.97 1.02 1nqiB1 VAL 253 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.89 1nqiB1 ASP 254 H 0.14 -0.01 -0.33 -0.55 8.40 7.64 1nqiB1 ASP 254 HA 0.00 0.24 0.76 -0.75 4.63 4.88 1nqiB1 ASP 254 HB2 -0.11 0.02 0.23 -0.04 2.71 2.82 1nqiB1 ASP 254 HB3 -0.06 -0.01 0.02 -0.04 2.70 2.61 1nqiB1 LEU 255 H 0.28 0.36 -0.37 -0.55 8.37 8.10 1nqiB1 LEU 255 HA 0.12 0.30 1.08 -0.75 4.35 5.10 1nqiB1 LEU 255 HB2 0.23 0.08 -0.02 -0.04 1.64 1.89 1nqiB1 LEU 255 HB3 0.17 0.02 -0.15 -0.04 1.64 1.63 1nqiB1 LEU 255 HG 0.14 -0.17 -0.35 -0.04 1.64 1.22 1nqiB1 LEU 255 HD13 0.16 0.00 -0.09 -0.04 0.93 0.96 1nqiB1 LEU 255 HD23 0.09 0.06 -0.09 -0.04 0.89 0.91 1nqiB1 ILE 256 H 0.12 0.64 0.26 -0.55 8.25 8.72 1nqiB1 ILE 256 HA -0.02 0.27 0.91 -0.75 4.18 4.58 1nqiB1 ILE 256 HB -0.00 -0.11 -0.02 -0.04 1.89 1.72 1nqiB1 ILE 256 HG12 0.20 -0.08 -0.46 -0.04 1.49 1.11 1nqiB1 ILE 256 HG13 0.40 -0.04 -0.23 -0.04 1.21 1.29 1nqiB1 ILE 256 HG23 -0.27 0.06 -0.13 -0.04 0.93 0.55 1nqiB1 ILE 256 HD13 0.16 0.08 -0.27 -0.04 0.88 0.81 1nqiB1 PRO 257 HA 0.03 0.12 0.59 -0.51 4.44 4.67 1nqiB1 PRO 257 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.27 1nqiB1 PRO 257 HB3 0.16 0.03 -0.00 -0.04 2.02 2.16 1nqiB1 PRO 257 HG2 -0.22 0.02 -0.00 -0.04 2.03 1.79 1nqiB1 PRO 257 HG3 -0.42 0.08 -0.02 -0.04 2.03 1.63 1nqiB1 PRO 257 HD2 -0.24 0.08 0.15 -0.04 3.68 3.62 1nqiB1 PRO 257 HD3 -0.02 0.15 0.06 -0.04 3.65 3.80 1nqiB1 MET 258 H -0.02 0.74 0.28 -0.55 8.47 8.92 1nqiB1 MET 258 HA -0.12 0.16 0.67 -0.75 4.52 4.48 1nqiB1 MET 258 HB2 -0.08 0.06 -0.06 -0.04 2.15 2.03 1nqiB1 MET 258 HB3 -0.11 -0.00 0.14 -0.04 2.03 2.02 1nqiB1 MET 258 HG2 -0.10 0.01 -0.10 -0.04 2.63 2.40 1nqiB1 MET 258 HG3 -0.02 -0.03 -0.20 -0.04 2.56 2.26 1nqiB1 MET 258 HE3 -0.10 -0.01 0.02 -0.04 2.10 1.97 1nqiB1 ASN 259 H -0.04 0.20 -0.13 -0.55 8.53 8.02 1nqiB1 ASN 259 HA -0.03 0.34 0.68 -0.75 4.76 5.00 1nqiB1 ASN 259 HB2 -0.02 0.05 -0.15 -0.04 2.88 2.71 1nqiB1 ASN 259 HB3 0.01 0.28 0.21 -0.04 2.79 3.25 1nqiB1 ASN 259 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 1nqiB1 ASN 259 HD22 -0.01 0.09 -0.11 -0.04 7.74 7.67 1nqiB1 ASP 260 H -0.07 0.46 0.08 -0.55 8.40 8.32 1nqiB1 ASP 260 HA -0.10 0.18 0.22 -0.75 4.63 4.18 1nqiB1 ASP 260 HB2 -0.15 0.08 0.11 -0.04 2.71 2.72 1nqiB1 ASP 260 HB3 -0.13 0.06 0.05 -0.04 2.70 2.64 1nqiB1 HIS 261 H 0.06 0.02 -0.82 -0.55 8.41 7.12 1nqiB1 HIS 261 HA 0.01 0.14 0.53 -0.75 4.63 4.56 1nqiB1 HIS 261 HB2 -0.01 -0.03 -0.02 -0.04 3.26 3.16 1nqiB1 HIS 261 HB3 0.01 -0.02 -0.02 -0.04 3.20 3.14 1nqiB1 HIS 261 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 1nqiB1 HIS 261 HE1 -0.01 0.07 -0.17 -0.04 7.75 7.59 1nqiB1 ASN 262 H 0.07 0.53 -0.16 -0.55 8.53 8.42 1nqiB1 ASN 262 HA 0.09 0.00 0.48 -0.75 4.76 4.58 1nqiB1 ASN 262 HB2 0.06 0.23 0.13 -0.04 2.88 3.25 1nqiB1 ASN 262 HB3 0.11 -0.02 0.18 -0.04 2.79 3.01 1nqiB1 ASN 262 HD21 -0.00 0.36 0.07 -0.04 7.03 7.42 1nqiB1 ASN 262 HD22 0.05 -0.03 0.00 -0.04 7.74 7.72 1nqiB1 THR 263 H 0.16 0.26 0.00 -0.55 8.28 8.15 1nqiB1 THR 263 HA 0.11 0.07 0.23 -0.75 4.39 4.04 1nqiB1 THR 263 HB 0.18 -0.07 -0.03 -0.04 4.32 4.35 1nqiB1 THR 263 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 1nqiB1 TYR 264 H 0.21 0.18 0.01 -0.55 8.29 8.13 1nqiB1 TYR 264 HA 0.03 0.12 0.51 -0.75 4.56 4.46 1nqiB1 TYR 264 HB2 -0.08 0.01 0.11 -0.04 3.06 3.05 1nqiB1 TYR 264 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.96 1nqiB1 TYR 264 HD2 0.02 0.06 -0.18 -0.04 7.15 7.01 1nqiB1 TYR 264 HE2 0.10 0.01 -0.12 -0.04 6.85 6.81 1nqiB1 ARG 265 H 0.12 0.57 -0.17 -0.55 8.46 8.44 1nqiB1 ARG 265 HA -0.01 0.07 0.32 -0.75 4.34 3.97 1nqiB1 ARG 265 HB2 -0.36 -0.15 0.06 -0.04 1.90 1.40 1nqiB1 ARG 265 HB3 -0.20 0.13 -0.21 -0.04 1.80 1.47 1nqiB1 ARG 265 HG2 -0.61 0.07 -0.20 -0.04 1.67 0.89 1nqiB1 ARG 265 HG3 -0.18 -0.06 -0.38 -0.04 1.67 1.01 1nqiB1 ARG 265 HD2 -0.85 -0.00 -0.51 -0.04 3.22 1.83 1nqiB1 ARG 265 HD3 -0.81 -0.01 -0.07 -0.04 3.22 2.29 1nqiB1 CYS 266 H -0.08 0.14 0.02 -0.55 8.50 8.03 1nqiB1 CYS 266 HA 0.26 0.20 0.79 -0.75 4.58 5.07 1nqiB1 CYS 266 HB2 0.08 0.03 -0.01 -0.04 2.97 3.04 1nqiB1 CYS 266 HB3 0.15 0.05 -0.06 -0.04 2.97 3.07 1nqiB1 PHE 267 H 0.37 0.19 0.11 -0.55 8.34 8.47 1nqiB1 PHE 267 HA 0.07 0.22 0.88 -0.75 4.62 5.04 1nqiB1 PHE 267 HB2 0.06 0.20 0.05 -0.04 3.15 3.42 1nqiB1 PHE 267 HB3 0.05 -0.17 0.16 -0.04 3.06 3.06 1nqiB1 PHE 267 HD2 0.04 -0.06 -0.11 -0.04 7.28 7.11 1nqiB1 PHE 267 HE2 0.01 0.07 -0.12 -0.04 7.38 7.30 1nqiB1 PHE 267 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1nqiB1 SER 268 H 0.24 0.13 0.15 -0.55 8.46 8.44 1nqiB1 SER 268 HA 0.11 0.07 0.38 -0.75 4.49 4.29 1nqiB1 SER 268 HB2 0.08 0.03 0.09 -0.04 3.95 4.11 1nqiB1 SER 268 HB3 0.09 0.00 0.12 -0.04 3.93 4.11 1nqiB1 GLN 269 H 0.17 0.05 -0.24 -0.55 8.47 7.90 1nqiB1 GLN 269 HA 0.07 0.20 0.87 -0.75 4.36 4.75 1nqiB1 GLN 269 HB2 0.06 -0.12 0.01 -0.04 2.15 2.05 1nqiB1 GLN 269 HB3 0.03 0.47 0.18 -0.04 2.02 2.66 1nqiB1 GLN 269 HG2 0.05 -0.11 -0.31 -0.04 2.40 1.99 1nqiB1 GLN 269 HG3 0.03 -0.04 -0.07 -0.04 2.39 2.27 1nqiB1 GLN 269 HE21 0.00 0.10 0.08 -0.04 6.97 7.11 1nqiB1 GLN 269 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.60 1nqiB1 PRO 270 HA 0.22 0.03 0.56 -0.51 4.44 4.74 1nqiB1 PRO 270 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1nqiB1 PRO 270 HB3 0.14 0.01 0.03 -0.04 2.02 2.17 1nqiB1 PRO 270 HG2 -0.07 0.05 -0.00 -0.04 2.03 1.97 1nqiB1 PRO 270 HG3 0.06 -0.01 0.09 -0.04 2.03 2.12 1nqiB1 PRO 270 HD2 -0.00 0.31 0.26 -0.04 3.68 4.21 1nqiB1 PRO 270 HD3 0.04 0.13 0.25 -0.04 3.65 4.03 1nqiB1 ARG 271 H 0.27 0.62 0.46 -0.55 8.46 9.25 1nqiB1 ARG 271 HA 0.09 0.32 1.05 -0.75 4.34 5.04 1nqiB1 ARG 271 HB2 0.13 -0.03 0.08 -0.04 1.90 2.04 1nqiB1 ARG 271 HB3 0.16 -0.06 0.25 -0.04 1.80 2.11 1nqiB1 ARG 271 HG2 -0.01 0.07 -0.08 -0.04 1.67 1.61 1nqiB1 ARG 271 HG3 -0.08 0.02 -0.36 -0.04 1.67 1.22 1nqiB1 ARG 271 HD2 -0.32 0.15 -0.28 -0.04 3.22 2.73 1nqiB1 ARG 271 HD3 -1.02 -0.09 -0.12 -0.04 3.22 1.95 1nqiB1 HIS 272 H 0.14 0.73 0.33 -0.55 8.41 9.06 1nqiB1 HIS 272 HA -0.28 0.08 0.94 -0.75 4.63 4.62 1nqiB1 HIS 272 HB2 0.23 -0.01 0.03 -0.04 3.26 3.47 1nqiB1 HIS 272 HB3 0.03 0.03 0.11 -0.04 3.20 3.33 1nqiB1 HIS 272 HD2 -0.51 0.11 0.00 -0.04 6.97 6.54 1nqiB1 HIS 272 HE1 0.06 -0.09 -0.19 -0.04 7.75 7.49 1nqiB1 ILE 273 H -0.22 0.51 0.20 -0.55 8.25 8.19 1nqiB1 ILE 273 HA -0.17 0.19 0.81 -0.75 4.18 4.26 1nqiB1 ILE 273 HB -0.25 -0.05 -0.21 -0.04 1.89 1.34 1nqiB1 ILE 273 HG12 -0.11 0.08 -0.21 -0.04 1.49 1.22 1nqiB1 ILE 273 HG13 -0.12 -0.09 -0.45 -0.04 1.21 0.50 1nqiB1 ILE 273 HG23 -0.21 -0.01 -0.23 -0.04 0.93 0.44 1nqiB1 ILE 273 HD13 -0.33 0.02 -0.24 -0.04 0.88 0.29 1nqiB1 SER 274 H -0.37 0.30 0.10 -0.55 8.46 7.95 1nqiB1 SER 274 HA -0.04 0.20 0.44 -0.75 4.49 4.34 1nqiB1 SER 274 HB2 0.10 -0.07 0.06 -0.04 3.95 4.00 1nqiB1 SER 274 HB3 0.03 0.01 0.00 -0.04 3.93 3.93 1nqiB1 VAL 275 H -0.15 0.59 -0.30 -0.55 8.24 7.82 1nqiB1 VAL 275 HA -0.04 0.05 0.26 -0.75 4.13 3.65 1nqiB1 VAL 275 HB 0.01 -0.07 -0.09 -0.04 2.12 1.93 1nqiB1 VAL 275 HG13 -0.19 0.01 -0.21 -0.04 0.97 0.54 1nqiB1 VAL 275 HG23 -0.02 0.08 -0.22 -0.04 0.95 0.75 1nqiB1 ALA 276 H 0.07 0.42 -0.31 -0.55 8.40 8.03 1nqiB1 ALA 276 HA 0.16 0.23 0.41 -0.75 4.34 4.39 1nqiB1 ALA 276 HB3 0.12 -0.00 -0.33 -0.04 1.41 1.16 1nqiB1 MET 277 H 0.22 0.29 -0.19 -0.55 8.47 8.25 1nqiB1 MET 277 HA 0.12 0.20 0.54 -0.75 4.52 4.63 1nqiB1 MET 277 HB2 0.20 0.03 0.06 -0.04 2.15 2.40 1nqiB1 MET 277 HB3 -0.04 -0.16 -0.01 -0.04 2.03 1.78 1nqiB1 MET 277 HG2 0.13 -0.03 -0.12 -0.04 2.63 2.56 1nqiB1 MET 277 HG3 0.18 0.11 -0.14 -0.04 2.56 2.68 1nqiB1 MET 277 HE3 0.10 -0.04 -0.06 -0.04 2.10 2.06 1nqiB1 ASP 278 H -0.07 0.52 0.38 -0.55 8.40 8.68 1nqiB1 ASP 278 HA -1.16 0.05 0.45 -0.75 4.63 3.22 1nqiB1 ASP 278 HB2 -0.53 0.02 0.12 -0.04 2.71 2.28 1nqiB1 ASP 278 HB3 -0.72 0.11 0.20 -0.04 2.70 2.25 1nqiB1 LYS 279 H -0.28 0.04 -0.21 -0.55 8.42 7.42 1nqiB1 LYS 279 HA -0.31 0.08 0.35 -0.75 4.32 3.68 1nqiB1 LYS 279 HB2 -0.36 -0.03 0.08 -0.04 1.87 1.52 1nqiB1 LYS 279 HB3 -0.87 -0.01 -0.01 -0.04 1.79 0.86 1nqiB1 LYS 279 HG2 -0.67 0.06 -0.09 -0.04 1.46 0.72 1nqiB1 LYS 279 HG3 -0.33 0.01 0.06 -0.04 1.46 1.16 1nqiB1 LYS 279 HD2 -0.25 -0.02 -0.02 -0.04 1.69 1.35 1nqiB1 LYS 279 HD3 -0.72 -0.01 -0.06 -0.04 1.68 0.85 1nqiB1 LYS 279 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.81 1nqiB1 LYS 279 HE3 -0.15 0.01 -0.00 -0.04 2.99 2.80 1nqiB1 PHE 280 H -0.25 0.24 -0.47 -0.55 8.34 7.31 1nqiB1 PHE 280 HA -0.05 0.18 0.76 -0.75 4.62 4.76 1nqiB1 PHE 280 HB2 -0.03 0.17 0.11 -0.04 3.15 3.36 1nqiB1 PHE 280 HB3 -0.04 0.01 0.08 -0.04 3.06 3.07 1nqiB1 PHE 280 HD2 -0.04 0.08 -0.03 -0.04 7.28 7.26 1nqiB1 PHE 280 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1nqiB1 PHE 280 HZ 0.02 -0.06 -0.05 -0.04 7.32 7.19 1nqiB1 GLY 281 H -0.17 0.55 -0.43 -0.55 8.43 7.83 1nqiB1 GLY 281 HA2 -0.16 0.02 0.29 -0.51 4.01 3.64 1nqiB1 GLY 281 HA3 -0.00 0.04 0.41 -0.51 4.01 3.94 1nqiB1 PHE 282 H -0.21 0.31 -0.21 -0.55 8.34 7.68 1nqiB1 PHE 282 HA 0.03 0.12 -0.23 -0.75 4.62 3.80 1nqiB1 PHE 282 HB2 0.01 0.16 -0.21 -0.04 3.15 3.07 1nqiB1 PHE 282 HB3 0.01 0.01 0.16 -0.04 3.06 3.20 1nqiB1 PHE 282 HD2 -0.00 0.19 -0.05 -0.04 7.28 7.38 1nqiB1 PHE 282 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.32 1nqiB1 PHE 282 HZ -0.04 -0.02 0.01 -0.04 7.32 7.23 1nqiB1 SER 283 H 0.16 0.17 -0.39 -0.55 8.46 7.86 1nqiB1 SER 283 HA 0.10 0.09 0.70 -0.75 4.49 4.62 1nqiB1 SER 283 HB2 0.10 0.22 -0.13 -0.04 3.95 4.10 1nqiB1 SER 283 HB3 0.06 -0.06 -0.03 -0.04 3.93 3.86 1nqiB1 LEU 284 H 0.06 0.08 0.11 -0.55 8.37 8.08 1nqiB1 LEU 284 HA 0.08 0.19 0.69 -0.75 4.35 4.56 1nqiB1 LEU 284 HB2 0.07 0.07 0.11 -0.04 1.64 1.85 1nqiB1 LEU 284 HB3 0.03 -0.09 0.11 -0.04 1.64 1.65 1nqiB1 LEU 284 HG -0.00 -0.09 -0.19 -0.04 1.64 1.31 1nqiB1 LEU 284 HD13 0.25 0.03 0.03 -0.04 0.93 1.20 1nqiB1 LEU 284 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.82 1nqiB1 PRO 285 HA -0.10 0.13 0.38 -0.51 4.44 4.33 1nqiB1 PRO 285 HB2 -0.38 -0.03 -0.03 -0.04 2.28 1.80 1nqiB1 PRO 285 HB3 -0.89 0.04 0.07 -0.04 2.02 1.19 1nqiB1 PRO 285 HG2 -0.89 -0.06 0.08 -0.04 2.03 1.12 1nqiB1 PRO 285 HG3 -1.92 -0.04 0.04 -0.04 2.03 0.07 1nqiB1 PRO 285 HD2 -0.23 0.13 0.24 -0.04 3.68 3.77 1nqiB1 PRO 285 HD3 -0.37 0.19 0.21 -0.04 3.65 3.63 1nqiB1 TYR 286 H -0.25 0.27 -0.10 -0.55 8.29 7.67 1nqiB1 TYR 286 HA -0.07 0.16 0.45 -0.75 4.56 4.34 1nqiB1 TYR 286 HB2 -0.10 -0.05 0.09 -0.04 3.06 2.97 1nqiB1 TYR 286 HB3 -0.12 0.20 -0.02 -0.04 2.98 3.00 1nqiB1 TYR 286 HD2 -0.25 -0.04 -0.22 -0.04 7.15 6.61 1nqiB1 TYR 286 HE2 -0.24 0.05 -0.18 -0.04 6.85 6.44 1nqiB1 VAL 287 H 0.05 0.19 0.11 -0.55 8.24 8.04 1nqiB1 VAL 287 HA -0.03 0.16 0.36 -0.75 4.13 3.86 1nqiB1 VAL 287 HB 0.02 0.00 0.12 -0.04 2.12 2.22 1nqiB1 VAL 287 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1nqiB1 VAL 287 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1nqiB1 GLN 288 H -0.00 -0.01 -0.38 -0.55 8.47 7.53 1nqiB1 GLN 288 HA -1.01 0.24 0.55 -0.75 4.36 3.38 1nqiB1 GLN 288 HB2 0.01 -0.06 -0.04 -0.04 2.15 2.02 1nqiB1 GLN 288 HB3 -0.95 0.03 0.09 -0.04 2.02 1.15 1nqiB1 GLN 288 HG2 -0.10 0.05 -0.03 -0.04 2.40 2.28 1nqiB1 GLN 288 HG3 -0.13 0.04 -0.15 -0.04 2.39 2.11 1nqiB1 GLN 288 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1nqiB1 GLN 288 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1nqiB1 TYR 289 H -0.59 0.47 -0.46 -0.55 8.29 7.15 1nqiB1 TYR 289 HA -0.77 -0.11 0.46 -0.75 4.56 3.38 1nqiB1 TYR 289 HB2 -1.94 -0.10 0.07 -0.04 3.06 1.05 1nqiB1 TYR 289 HB3 -0.59 0.19 0.14 -0.04 2.98 2.68 1nqiB1 TYR 289 HD2 -0.11 0.04 -0.02 -0.04 7.15 7.02 1nqiB1 TYR 289 HE2 0.13 0.05 -0.04 -0.04 6.85 6.95 1nqiB1 PHE 290 H -0.41 -0.02 0.11 -0.55 8.34 7.47 1nqiB1 PHE 290 HA -1.21 0.27 0.76 -0.75 4.62 3.69 1nqiB1 PHE 290 HB2 -0.15 0.09 -0.15 -0.04 3.15 2.90 1nqiB1 PHE 290 HB3 -0.27 0.01 0.03 -0.04 3.06 2.79 1nqiB1 PHE 290 HD2 -0.25 0.01 -0.05 -0.04 7.28 6.95 1nqiB1 PHE 290 HE2 -0.03 -0.00 -0.28 -0.04 7.38 7.02 1nqiB1 PHE 290 HZ 0.08 -0.00 -0.16 -0.04 7.32 7.20 1nqiB1 GLY 291 H -1.52 0.00 -0.04 -0.55 8.43 6.33 1nqiB1 GLY 291 HA2 -0.29 0.13 0.51 -0.51 4.01 3.85 1nqiB1 GLY 291 HA3 -0.20 -0.08 0.30 -0.51 4.01 3.52 1nqiB1 GLY 292 H 0.01 0.06 0.08 -0.55 8.43 8.03 1nqiB1 GLY 292 HA2 0.13 -0.06 0.36 -0.51 4.01 3.94 1nqiB1 GLY 292 HA3 0.12 0.16 0.58 -0.51 4.01 4.36 1nqiB1 VAL 293 H -0.04 0.31 0.23 -0.55 8.24 8.19 1nqiB1 VAL 293 HA 0.01 0.45 1.04 -0.75 4.13 4.88 1nqiB1 VAL 293 HB -0.08 -0.14 0.04 -0.04 2.12 1.90 1nqiB1 VAL 293 HG13 -0.22 0.04 -0.14 -0.04 0.97 0.60 1nqiB1 VAL 293 HG23 0.15 -0.02 -0.18 -0.04 0.95 0.86 1nqiB1 SER 294 H -0.01 0.60 0.36 -0.55 8.46 8.85 1nqiB1 SER 294 HA -0.16 0.05 0.81 -0.75 4.49 4.44 1nqiB1 SER 294 HB2 -0.47 0.11 0.14 -0.04 3.95 3.68 1nqiB1 SER 294 HB3 -0.97 0.05 0.00 -0.04 3.93 2.97 1nqiB1 ALA 295 H 0.12 0.80 0.38 -0.55 8.40 9.14 1nqiB1 ALA 295 HA 0.14 0.30 1.07 -0.75 4.34 5.09 1nqiB1 ALA 295 HB3 0.08 -0.02 -0.15 -0.04 1.41 1.28 1nqiB1 LEU 296 H 0.35 0.73 0.31 -0.55 8.37 9.22 1nqiB1 LEU 296 HA 0.31 0.13 0.96 -0.75 4.35 5.00 1nqiB1 LEU 296 HB2 0.66 -0.00 0.06 -0.04 1.64 2.32 1nqiB1 LEU 296 HB3 0.38 0.04 -0.04 -0.04 1.64 1.98 1nqiB1 LEU 296 HG 0.35 0.02 -0.02 -0.04 1.64 1.94 1nqiB1 LEU 296 HD13 0.70 -0.01 -0.37 -0.04 0.93 1.21 1nqiB1 LEU 296 HD23 0.42 0.00 -0.20 -0.04 0.89 1.07 1nqiB1 SER 297 H 0.23 0.16 0.13 -0.55 8.46 8.44 1nqiB1 SER 297 HA 0.22 0.17 0.66 -0.75 4.49 4.79 1nqiB1 SER 297 HB2 0.16 0.14 0.23 -0.04 3.95 4.43 1nqiB1 SER 297 HB3 0.16 0.12 0.13 -0.04 3.93 4.30 1nqiB1 LYS 298 H 0.29 0.55 0.09 -0.55 8.42 8.80 1nqiB1 LYS 298 HA 0.48 0.08 0.30 -0.75 4.32 4.43 1nqiB1 LYS 298 HB2 0.44 0.10 0.07 -0.04 1.87 2.44 1nqiB1 LYS 298 HB3 0.23 -0.03 0.16 -0.04 1.79 2.11 1nqiB1 LYS 298 HG2 0.22 -0.03 -0.18 -0.04 1.46 1.44 1nqiB1 LYS 298 HG3 0.41 -0.04 -0.01 -0.04 1.46 1.78 1nqiB1 LYS 298 HD2 0.24 0.09 0.02 -0.04 1.69 2.01 1nqiB1 LYS 298 HD3 0.17 0.04 0.04 -0.04 1.68 1.89 1nqiB1 LYS 298 HE2 0.13 -0.05 -0.03 -0.04 2.99 3.00 1nqiB1 LYS 298 HE3 0.15 -0.02 -0.02 -0.04 2.99 3.05 1nqiB1 GLN 299 H 0.17 0.14 -0.11 -0.55 8.47 8.13 1nqiB1 GLN 299 HA 0.12 0.09 0.39 -0.75 4.36 4.21 1nqiB1 GLN 299 HB2 0.11 -0.04 0.07 -0.04 2.15 2.25 1nqiB1 GLN 299 HB3 0.08 0.08 -0.09 -0.04 2.02 2.05 1nqiB1 GLN 299 HG2 0.07 0.03 0.03 -0.04 2.40 2.50 1nqiB1 GLN 299 HG3 0.09 -0.02 0.06 -0.04 2.39 2.48 1nqiB1 GLN 299 HE21 0.05 0.02 0.02 -0.04 6.97 7.01 1nqiB1 GLN 299 HE22 0.06 -0.00 0.03 -0.04 7.69 7.74 1nqiB1 GLN 300 H 0.16 0.06 -0.28 -0.55 8.47 7.87 1nqiB1 GLN 300 HA 0.07 0.12 0.40 -0.75 4.36 4.20 1nqiB1 GLN 300 HB2 0.20 -0.04 0.12 -0.04 2.15 2.38 1nqiB1 GLN 300 HB3 0.14 0.03 -0.01 -0.04 2.02 2.14 1nqiB1 GLN 300 HG2 0.08 0.08 0.05 -0.04 2.40 2.57 1nqiB1 GLN 300 HG3 0.10 -0.02 0.02 -0.04 2.39 2.45 1nqiB1 GLN 300 HE21 0.15 0.37 -0.34 -0.04 6.97 7.10 1nqiB1 GLN 300 HE22 0.11 0.16 -0.15 -0.04 7.69 7.76 1nqiB1 PHE 301 H 0.26 0.53 -0.25 -0.55 8.34 8.34 1nqiB1 PHE 301 HA -0.13 0.03 0.37 -0.75 4.62 4.13 1nqiB1 PHE 301 HB2 -0.04 0.03 -0.03 -0.04 3.15 3.07 1nqiB1 PHE 301 HB3 -0.22 0.14 0.08 -0.04 3.06 3.01 1nqiB1 PHE 301 HD2 -0.91 0.05 -0.17 -0.04 7.28 6.21 1nqiB1 PHE 301 HE2 -1.94 0.00 -0.09 -0.04 7.38 5.31 1nqiB1 PHE 301 HZ -0.77 -0.02 -0.00 -0.04 7.32 6.48 1nqiB1 LEU 302 H 0.13 0.65 -0.06 -0.55 8.37 8.54 1nqiB1 LEU 302 HA -0.10 -0.05 0.38 -0.75 4.35 3.83 1nqiB1 LEU 302 HB2 0.10 0.09 0.18 -0.04 1.64 1.97 1nqiB1 LEU 302 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 1nqiB1 LEU 302 HG 0.10 -0.02 -0.00 -0.04 1.64 1.67 1nqiB1 LEU 302 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1nqiB1 LEU 302 HD23 0.21 0.03 -0.08 -0.04 0.89 1.01 1nqiB1 SER 303 H -0.00 0.52 -0.32 -0.55 8.46 8.12 1nqiB1 SER 303 HA -0.03 -0.00 0.36 -0.75 4.49 4.06 1nqiB1 SER 303 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1nqiB1 SER 303 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 1nqiB1 ILE 304 H -0.17 0.29 -0.33 -0.55 8.25 7.49 1nqiB1 ILE 304 HA -0.08 0.21 0.82 -0.75 4.18 4.37 1nqiB1 ILE 304 HB -0.09 -0.05 0.10 -0.04 1.89 1.81 1nqiB1 ILE 304 HG12 -0.19 0.15 0.09 -0.04 1.49 1.49 1nqiB1 ILE 304 HG13 -0.35 0.06 -0.13 -0.04 1.21 0.75 1nqiB1 ILE 304 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 1nqiB1 ILE 304 HD13 0.02 -0.06 -0.09 -0.04 0.88 0.71 1nqiB1 ASN 305 H -0.19 0.43 -0.29 -0.55 8.53 7.94 1nqiB1 ASN 305 HA -0.19 -0.03 0.31 -0.75 4.76 4.11 1nqiB1 ASN 305 HB2 -0.09 0.00 -0.08 -0.04 2.88 2.66 1nqiB1 ASN 305 HB3 -0.11 0.39 0.10 -0.04 2.79 3.13 1nqiB1 ASN 305 HD21 -0.05 -0.26 -0.37 -0.04 7.03 6.31 1nqiB1 ASN 305 HD22 -0.06 0.74 -0.13 -0.04 7.74 8.24 1nqiB1 GLY 306 H -0.72 0.47 -0.05 -0.55 8.43 7.59 1nqiB1 GLY 306 HA2 -2.64 -0.00 0.25 -0.51 4.01 1.11 1nqiB1 GLY 306 HA3 -1.12 -0.09 0.40 -0.51 4.01 2.69 1nqiB1 PHE 307 H -0.50 0.02 0.11 -0.55 8.34 7.42 1nqiB1 PHE 307 HA -0.25 0.23 0.72 -0.75 4.62 4.56 1nqiB1 PHE 307 HB2 -0.17 0.05 -0.00 -0.04 3.15 2.98 1nqiB1 PHE 307 HB3 -0.21 -0.06 0.06 -0.04 3.06 2.82 1nqiB1 PHE 307 HD2 -0.30 0.11 -0.26 -0.04 7.28 6.78 1nqiB1 PHE 307 HE2 -1.10 0.02 -0.13 -0.04 7.38 6.13 1nqiB1 PHE 307 HZ -0.55 0.01 -0.13 -0.04 7.32 6.61 1nqiB1 PRO 308 HA 0.03 0.29 0.33 -0.51 4.44 4.58 1nqiB1 PRO 308 HB2 0.29 -0.18 -0.12 -0.04 2.28 2.23 1nqiB1 PRO 308 HB3 0.14 0.15 0.02 -0.04 2.02 2.29 1nqiB1 PRO 308 HG2 -0.16 -0.13 0.01 -0.04 2.03 1.71 1nqiB1 PRO 308 HG3 -0.29 0.01 0.03 -0.04 2.03 1.73 1nqiB1 PRO 308 HD2 -0.11 0.02 0.17 -0.04 3.68 3.72 1nqiB1 PRO 308 HD3 -0.05 0.26 0.08 -0.04 3.65 3.89 1nqiB1 ASN 309 H 0.03 0.15 0.05 -0.55 8.53 8.21 1nqiB1 ASN 309 HA -0.11 0.12 0.71 -0.75 4.76 4.73 1nqiB1 ASN 309 HB2 0.03 0.02 0.01 -0.04 2.88 2.90 1nqiB1 ASN 309 HB3 0.01 0.03 0.06 -0.04 2.79 2.86 1nqiB1 ASN 309 HD21 0.01 0.32 -0.14 -0.04 7.03 7.18 1nqiB1 ASN 309 HD22 0.02 -0.11 -0.10 -0.04 7.74 7.51 1nqiB1 ASN 310 H 0.06 0.03 -0.04 -0.55 8.53 8.03 1nqiB1 ASN 310 HA 0.14 0.27 0.68 -0.75 4.76 5.10 1nqiB1 ASN 310 HB2 -0.00 0.01 0.05 -0.04 2.88 2.90 1nqiB1 ASN 310 HB3 0.06 -0.01 0.16 -0.04 2.79 2.97 1nqiB1 ASN 310 HD21 0.05 0.10 -0.02 -0.04 7.03 7.13 1nqiB1 ASN 310 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1nqiB1 TYR 311 H -0.05 0.16 -0.50 -0.55 8.29 7.34 1nqiB1 TYR 311 HA -0.01 0.17 0.83 -0.75 4.56 4.80 1nqiB1 TYR 311 HB2 -0.18 -0.07 0.04 -0.04 3.06 2.80 1nqiB1 TYR 311 HB3 -0.13 0.07 -0.06 -0.04 2.98 2.82 1nqiB1 TYR 311 HD2 -0.09 0.02 -0.15 -0.04 7.15 6.88 1nqiB1 TYR 311 HE2 -0.05 0.05 -0.12 -0.04 6.85 6.68 1nqiB1 TRP 312 H 0.27 0.20 0.06 -0.55 7.97 7.95 1nqiB1 TRP 312 HA 0.05 0.19 0.81 -0.75 4.62 4.92 1nqiB1 TRP 312 HB2 0.01 -0.04 0.08 -0.04 3.23 3.25 1nqiB1 TRP 312 HB3 0.04 0.01 -0.04 -0.04 3.23 3.19 1nqiB1 TRP 312 HD1 -0.02 0.09 -0.18 -0.04 7.22 7.06 1nqiB1 TRP 312 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 1nqiB1 TRP 312 HE3 0.03 0.13 -0.10 -0.04 7.59 7.61 1nqiB1 TRP 312 HZ2 0.02 0.08 -0.20 -0.04 7.44 7.30 1nqiB1 TRP 312 HZ3 0.02 0.02 -0.10 -0.04 7.13 7.03 1nqiB1 TRP 312 HH2 0.02 0.20 -0.45 -0.04 7.19 6.92 1nqiB1 GLY 313 H 0.23 0.57 0.10 -0.55 8.43 8.78 1nqiB1 GLY 313 HA2 0.25 -0.09 0.38 -0.51 4.01 4.04 1nqiB1 GLY 313 HA3 0.22 0.22 0.78 -0.51 4.01 4.73 1nqiB1 TRP 314 H 0.37 0.49 -0.15 -0.55 7.97 8.13 1nqiB1 TRP 314 HA 0.09 0.02 0.47 -0.75 4.62 4.45 1nqiB1 TRP 314 HB2 0.07 0.17 0.01 -0.04 3.23 3.44 1nqiB1 TRP 314 HB3 0.06 -0.03 -0.11 -0.04 3.23 3.10 1nqiB1 TRP 314 HD1 0.07 0.01 0.03 -0.04 7.22 7.30 1nqiB1 TRP 314 HE1 0.10 0.00 0.02 -0.04 10.20 10.28 1nqiB1 TRP 314 HE3 0.03 -0.05 -0.22 -0.04 7.59 7.30 1nqiB1 TRP 314 HZ2 0.12 0.02 -0.00 -0.04 7.44 7.54 1nqiB1 TRP 314 HZ3 0.03 0.03 -0.04 -0.04 7.13 7.11 1nqiB1 TRP 314 HH2 0.07 0.04 -0.01 -0.04 7.19 7.25 1nqiB1 GLY 315 H -1.10 0.04 0.14 -0.55 8.43 6.96 1nqiB1 GLY 315 HA2 -1.40 -0.06 0.41 -0.51 4.01 2.45 1nqiB1 GLY 315 HA3 -0.82 0.21 0.48 -0.51 4.01 3.37 1nqiB1 GLY 316 H -0.43 0.14 0.12 -0.55 8.43 7.71 1nqiB1 GLY 316 HA2 -0.19 0.05 0.39 -0.51 4.01 3.74 1nqiB1 GLY 316 HA3 -0.14 0.25 0.33 -0.51 4.01 3.93 1nqiB1 GLU 317 H -0.37 0.25 -0.37 -0.55 8.60 7.57 1nqiB1 GLU 317 HA -1.27 0.16 0.40 -0.75 4.29 2.82 1nqiB1 GLU 317 HB2 -0.53 0.08 0.06 -0.04 2.09 1.66 1nqiB1 GLU 317 HB3 -0.36 0.13 0.05 -0.04 1.99 1.77 1nqiB1 GLU 317 HG2 -0.35 0.10 -0.39 -0.04 2.34 1.65 1nqiB1 GLU 317 HG3 -0.26 -0.13 -0.03 -0.04 2.34 1.88 1nqiB1 ASP 318 H -0.30 0.01 -0.19 -0.55 8.40 7.37 1nqiB1 ASP 318 HA -0.25 0.21 0.41 -0.75 4.63 4.25 1nqiB1 ASP 318 HB2 -0.17 0.06 -0.33 -0.04 2.71 2.23 1nqiB1 ASP 318 HB3 -0.20 0.04 -0.04 -0.04 2.70 2.46 1nqiB1 ASP 319 H -0.18 -0.02 -0.45 -0.55 8.40 7.21 1nqiB1 ASP 319 HA -0.02 0.17 0.50 -0.75 4.63 4.53 1nqiB1 ASP 319 HB2 -0.07 0.13 0.12 -0.04 2.71 2.85 1nqiB1 ASP 319 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 1nqiB1 ASP 320 H -0.26 0.43 -0.08 -0.55 8.40 7.95 1nqiB1 ASP 320 HA -0.02 0.05 0.43 -0.75 4.63 4.34 1nqiB1 ASP 320 HB2 -0.35 -0.02 0.08 -0.04 2.71 2.38 1nqiB1 ASP 320 HB3 -0.45 0.12 0.16 -0.04 2.70 2.49 1nqiB1 ILE 321 H -0.24 0.38 -0.23 -0.55 8.25 7.62 1nqiB1 ILE 321 HA -0.15 0.11 0.39 -0.75 4.18 3.78 1nqiB1 ILE 321 HB -0.21 0.04 0.11 -0.04 1.89 1.79 1nqiB1 ILE 321 HG12 -0.48 0.06 0.01 -0.04 1.49 1.04 1nqiB1 ILE 321 HG13 -0.39 0.05 0.09 -0.04 1.21 0.92 1nqiB1 ILE 321 HG23 -0.25 0.01 -0.14 -0.04 0.93 0.51 1nqiB1 ILE 321 HD13 -1.14 -0.05 -0.08 -0.04 0.88 -0.42 1nqiB1 TYR 322 H -0.04 0.40 -0.23 -0.55 8.29 7.86 1nqiB1 TYR 322 HA -0.50 0.02 0.34 -0.75 4.56 3.66 1nqiB1 TYR 322 HB2 -0.18 0.00 0.15 -0.04 3.06 2.99 1nqiB1 TYR 322 HB3 -0.14 0.12 0.19 -0.04 2.98 3.10 1nqiB1 TYR 322 HD2 -0.22 -0.01 -0.17 -0.04 7.15 6.71 1nqiB1 TYR 322 HE2 -0.12 0.02 -0.05 -0.04 6.85 6.66 1nqiB1 ASN 323 H 0.00 0.55 -0.17 -0.55 8.53 8.37 1nqiB1 ASN 323 HA -0.28 -0.01 0.43 -0.75 4.76 4.14 1nqiB1 ASN 323 HB2 0.03 0.16 0.21 -0.04 2.88 3.24 1nqiB1 ASN 323 HB3 0.02 -0.09 0.00 -0.04 2.79 2.68 1nqiB1 ASN 323 HD21 0.05 -0.05 0.02 -0.04 7.03 7.02 1nqiB1 ASN 323 HD22 0.10 -0.06 0.13 -0.04 7.74 7.86 1nqiB1 ARG 324 H -0.07 0.54 -0.13 -0.55 8.46 8.25 1nqiB1 ARG 324 HA 0.16 -0.01 0.39 -0.75 4.34 4.12 1nqiB1 ARG 324 HB2 -0.08 0.10 0.20 -0.04 1.90 2.08 1nqiB1 ARG 324 HB3 -0.04 0.03 0.03 -0.04 1.80 1.78 1nqiB1 ARG 324 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 1nqiB1 ARG 324 HG3 -0.00 0.07 0.03 -0.04 1.67 1.73 1nqiB1 ARG 324 HD2 -0.03 -0.13 0.03 -0.04 3.22 3.06 1nqiB1 ARG 324 HD3 -0.06 0.42 0.08 -0.04 3.22 3.62 1nqiB1 LEU 325 H -0.25 0.51 -0.14 -0.55 8.37 7.94 1nqiB1 LEU 325 HA -0.15 0.04 0.34 -0.75 4.35 3.82 1nqiB1 LEU 325 HB2 -0.51 0.12 0.02 -0.04 1.64 1.23 1nqiB1 LEU 325 HB3 -0.29 -0.06 -0.10 -0.04 1.64 1.14 1nqiB1 LEU 325 HG -0.38 0.28 0.00 -0.04 1.64 1.51 1nqiB1 LEU 325 HD13 -0.92 -0.03 -0.13 -0.04 0.93 -0.19 1nqiB1 LEU 325 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1nqiB1 ALA 326 H -0.42 0.42 -0.22 -0.55 8.40 7.64 1nqiB1 ALA 326 HA -0.27 0.19 0.52 -0.75 4.34 4.04 1nqiB1 ALA 326 HB3 -0.47 -0.01 0.11 -0.04 1.41 1.00 1nqiB1 PHE 327 H -0.20 0.61 -0.06 -0.55 8.34 8.13 1nqiB1 PHE 327 HA -0.06 -0.02 0.48 -0.75 4.62 4.26 1nqiB1 PHE 327 HB2 -0.07 0.14 0.14 -0.04 3.15 3.32 1nqiB1 PHE 327 HB3 -0.05 -0.03 0.06 -0.04 3.06 2.99 1nqiB1 PHE 327 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 1nqiB1 PHE 327 HE2 -0.02 -0.10 -0.04 -0.04 7.38 7.18 1nqiB1 PHE 327 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 1nqiB1 ARG 328 H -0.01 0.33 -0.47 -0.55 8.46 7.75 1nqiB1 ARG 328 HA 0.02 0.15 0.84 -0.75 4.34 4.59 1nqiB1 ARG 328 HB2 -0.04 0.03 0.08 -0.04 1.90 1.94 1nqiB1 ARG 328 HB3 -0.02 -0.08 0.16 -0.04 1.80 1.81 1nqiB1 ARG 328 HG2 0.01 0.02 -0.07 -0.04 1.67 1.59 1nqiB1 ARG 328 HG3 -0.03 0.09 -0.15 -0.04 1.67 1.55 1nqiB1 ARG 328 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.17 1nqiB1 ARG 328 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 1nqiB1 GLY 329 H -0.02 0.36 -0.52 -0.55 8.43 7.70 1nqiB1 GLY 329 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1nqiB1 GLY 329 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.89 1nqiB1 MET 330 H -0.09 0.60 -0.09 -0.55 8.47 8.34 1nqiB1 MET 330 HA -0.04 0.14 0.95 -0.75 4.52 4.81 1nqiB1 MET 330 HB2 -0.11 0.03 0.02 -0.04 2.15 2.05 1nqiB1 MET 330 HB3 -0.06 -0.04 0.10 -0.04 2.03 1.99 1nqiB1 MET 330 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.57 1nqiB1 MET 330 HG3 -0.03 0.17 -0.17 -0.04 2.56 2.49 1nqiB1 MET 330 HE3 -0.03 0.03 -0.00 -0.04 2.10 2.05 1nqiB1 SER 331 H -0.05 0.17 0.20 -0.55 8.46 8.23 1nqiB1 SER 331 HA -0.13 0.17 0.82 -0.75 4.49 4.60 1nqiB1 SER 331 HB2 -0.04 0.00 0.03 -0.04 3.95 3.90 1nqiB1 SER 331 HB3 -0.05 0.03 -0.09 -0.04 3.93 3.78 1nqiB1 VAL 332 H -0.06 0.12 0.09 -0.55 8.24 7.83 1nqiB1 VAL 332 HA 0.00 0.26 0.70 -0.75 4.13 4.34 1nqiB1 VAL 332 HB 0.08 -0.03 0.10 -0.04 2.12 2.23 1nqiB1 VAL 332 HG13 0.24 0.01 -0.21 -0.04 0.97 0.97 1nqiB1 VAL 332 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.61 1nqiB1 SER 333 H 0.05 0.76 0.30 -0.55 8.46 9.02 1nqiB1 SER 333 HA -0.01 0.06 0.71 -0.75 4.49 4.50 1nqiB1 SER 333 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.85 1nqiB1 SER 333 HB3 -0.06 0.11 0.01 -0.04 3.93 3.95 1nqiB1 ARG 334 H -0.06 0.20 0.18 -0.55 8.46 8.23 1nqiB1 ARG 334 HA -0.09 0.25 0.85 -0.75 4.34 4.60 1nqiB1 ARG 334 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.75 1nqiB1 ARG 334 HB3 -0.01 0.16 0.01 -0.04 1.80 1.92 1nqiB1 ARG 334 HG2 0.10 0.14 0.03 -0.04 1.67 1.90 1nqiB1 ARG 334 HG3 0.11 -0.06 -0.56 -0.04 1.67 1.12 1nqiB1 ARG 334 HD2 0.09 -0.05 -0.08 -0.04 3.22 3.14 1nqiB1 ARG 334 HD3 0.11 -0.02 -0.07 -0.04 3.22 3.19 1nqiB1 PRO 335 HA -0.06 0.04 0.49 -0.51 4.44 4.41 1nqiB1 PRO 335 HB2 -0.02 -0.07 -0.03 -0.04 2.28 2.12 1nqiB1 PRO 335 HB3 -0.05 0.05 0.06 -0.04 2.02 2.05 1nqiB1 PRO 335 HG2 -0.04 0.01 -0.11 -0.04 2.03 1.85 1nqiB1 PRO 335 HG3 -0.05 0.09 0.02 -0.04 2.03 2.05 1nqiB1 PRO 335 HD2 -0.09 0.23 0.30 -0.04 3.68 4.08 1nqiB1 PRO 335 HD3 -0.14 0.14 0.16 -0.04 3.65 3.77 1nqiB1 ASN 336 H -0.02 0.04 0.12 -0.55 8.53 8.13 1nqiB1 ASN 336 HA -0.01 0.24 0.44 -0.75 4.76 4.68 1nqiB1 ASN 336 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.96 1nqiB1 ASN 336 HB3 -0.01 0.11 0.11 -0.04 2.79 2.96 1nqiB1 ASN 336 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 1nqiB1 ASN 336 HD22 -0.02 0.09 0.05 -0.04 7.74 7.82 1nqiB1 ALA 337 H 0.00 0.16 0.11 -0.55 8.40 8.13 1nqiB1 ALA 337 HA 0.02 0.13 0.11 -0.75 4.34 3.85 1nqiB1 ALA 337 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 1nqiB1 VAL 338 H -0.02 -0.03 -0.32 -0.55 8.24 7.33 1nqiB1 VAL 338 HA -0.06 0.19 0.53 -0.75 4.13 4.03 1nqiB1 VAL 338 HB -0.04 -0.10 0.06 -0.04 2.12 2.01 1nqiB1 VAL 338 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 1nqiB1 VAL 338 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1nqiB1 ILE 339 H -0.02 -0.00 -0.13 -0.55 8.25 7.54 1nqiB1 ILE 339 HA -0.01 0.05 0.36 -0.75 4.18 3.83 1nqiB1 ILE 339 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1nqiB1 ILE 339 HG12 -0.04 0.02 -0.03 -0.04 1.49 1.41 1nqiB1 ILE 339 HG13 -0.04 -0.09 -0.01 -0.04 1.21 1.03 1nqiB1 ILE 339 HG23 0.05 0.01 -0.24 -0.04 0.93 0.71 1nqiB1 ILE 339 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.80 1nqiB1 GLY 340 H -0.01 0.41 -0.44 -0.55 8.43 7.84 1nqiB1 GLY 340 HA2 0.01 0.17 0.52 -0.51 4.01 4.19 1nqiB1 GLY 340 HA3 -0.01 0.01 0.19 -0.51 4.01 3.70 1nqiB1 LYS 341 H -0.02 0.27 -0.57 -0.55 8.42 7.54 1nqiB1 LYS 341 HA 0.09 0.23 0.44 -0.75 4.32 4.33 1nqiB1 LYS 341 HB2 -0.13 -0.08 0.04 -0.04 1.87 1.66 1nqiB1 LYS 341 HB3 -0.24 -0.05 0.05 -0.04 1.79 1.52 1nqiB1 LYS 341 HG2 -0.11 0.19 0.11 -0.04 1.46 1.61 1nqiB1 LYS 341 HG3 -0.15 0.30 0.16 -0.04 1.46 1.73 1nqiB1 LYS 341 HD2 -1.05 -0.02 0.04 -0.04 1.69 0.62 1nqiB1 LYS 341 HD3 -0.35 -0.05 0.05 -0.04 1.68 1.30 1nqiB1 LYS 341 HE2 -0.29 0.01 0.02 -0.04 2.99 2.69 1nqiB1 LYS 341 HE3 -0.55 -0.03 -0.00 -0.04 2.99 2.36 1nqiB1 CYS 342 H 0.24 0.50 0.23 -0.55 8.50 8.92 1nqiB1 CYS 342 HA 0.07 0.20 0.91 -0.75 4.58 5.00 1nqiB1 CYS 342 HB2 0.11 -0.14 -0.20 -0.04 2.97 2.70 1nqiB1 CYS 342 HB3 0.10 -0.02 -0.17 -0.04 2.97 2.84 1nqiB1 ARG 343 H 0.08 0.81 0.32 -0.55 8.46 9.11 1nqiB1 ARG 343 HA 0.09 0.02 1.08 -0.75 4.34 4.77 1nqiB1 ARG 343 HB2 0.05 0.08 0.05 -0.04 1.90 2.04 1nqiB1 ARG 343 HB3 0.25 0.01 -0.09 -0.04 1.80 1.92 1nqiB1 ARG 343 HG2 0.14 -0.02 0.01 -0.04 1.67 1.75 1nqiB1 ARG 343 HG3 0.00 0.05 -0.08 -0.04 1.67 1.61 1nqiB1 ARG 343 HD2 -0.28 0.09 -0.04 -0.04 3.22 2.94 1nqiB1 ARG 343 HD3 0.02 -0.06 0.02 -0.04 3.22 3.15 1nqiB1 MET 344 H 0.02 0.13 0.20 -0.55 8.47 8.27 1nqiB1 MET 344 HA -0.00 0.51 1.06 -0.75 4.52 5.33 1nqiB1 MET 344 HB2 -0.03 -0.06 -0.03 -0.04 2.15 1.99 1nqiB1 MET 344 HB3 -0.11 -0.09 0.10 -0.04 2.03 1.88 1nqiB1 MET 344 HG2 -0.13 0.09 -0.50 -0.04 2.63 2.05 1nqiB1 MET 344 HG3 0.02 0.05 -0.08 -0.04 2.56 2.50 1nqiB1 MET 344 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.07 1nqiB1 ILE 345 H -0.28 0.55 0.21 -0.55 8.25 8.19 1nqiB1 ILE 345 HA -0.53 0.04 0.59 -0.75 4.18 3.52 1nqiB1 ILE 345 HB -0.75 -0.08 0.20 -0.04 1.89 1.22 1nqiB1 ILE 345 HG12 -2.57 -0.00 -0.08 -0.04 1.49 -1.20 1nqiB1 ILE 345 HG13 -0.62 0.12 0.03 -0.04 1.21 0.69 1nqiB1 ILE 345 HG23 -0.52 0.03 0.00 -0.04 0.93 0.40 1nqiB1 ILE 345 HD13 -0.30 -0.01 0.02 -0.04 0.88 0.54 1nqiB1 ARG 346 H -0.20 0.14 0.19 -0.55 8.46 8.04 1nqiB1 ARG 346 HA -0.69 0.04 0.47 -0.75 4.34 3.41 1nqiB1 ARG 346 HB2 -0.16 -0.00 0.10 -0.04 1.90 1.79 1nqiB1 ARG 346 HB3 -0.24 -0.00 0.07 -0.04 1.80 1.58 1nqiB1 ARG 346 HG2 -0.20 0.06 0.02 -0.04 1.67 1.52 1nqiB1 ARG 346 HG3 -0.16 0.02 0.04 -0.04 1.67 1.53 1nqiB1 ARG 346 HD2 -0.26 0.01 0.06 -0.04 3.22 2.99 1nqiB1 ARG 346 HD3 -0.29 -0.02 -0.03 -0.04 3.22 2.84 1nqiB1 HIS 347 H -0.58 0.30 0.21 -0.55 8.41 7.79 1nqiB1 HIS 347 HA 0.02 0.08 0.61 -0.75 4.63 4.58 1nqiB1 HIS 347 HB2 0.05 0.05 -0.02 -0.04 3.26 3.30 1nqiB1 HIS 347 HB3 0.20 0.09 -0.10 -0.04 3.20 3.34 1nqiB1 HIS 347 HD2 -0.04 0.14 -0.11 -0.04 6.97 6.92 1nqiB1 HIS 347 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 1nqiB1 SER 348 H 0.09 0.12 0.13 -0.55 8.46 8.26 1nqiB1 SER 348 HA 0.01 0.05 0.53 -0.75 4.49 4.33 1nqiB1 SER 348 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1nqiB1 SER 348 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 1nqiB1 ARG 349 H -0.02 0.08 0.17 -0.55 8.46 8.15 1nqiB1 ARG 349 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1nqiB1 ARG 349 HB2 -0.06 0.03 0.14 -0.04 1.90 1.96 1nqiB1 ARG 349 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 1nqiB1 ARG 349 HG2 -0.04 -0.04 -0.44 -0.04 1.67 1.11 1nqiB1 ARG 349 HG3 -0.09 -0.02 -0.01 -0.04 1.67 1.51 1nqiB1 ARG 349 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 1nqiB1 ARG 349 HD3 -0.10 0.01 0.01 -0.04 3.22 3.10 1nqiB1 ASP 350 H -0.06 0.15 0.14 -0.55 8.40 8.07 1nqiB1 ASP 350 HA -0.06 0.18 0.77 -0.75 4.63 4.78 1nqiB1 ASP 350 HB2 -0.13 0.11 0.09 -0.04 2.71 2.75 1nqiB1 ASP 350 HB3 -0.07 -0.01 0.19 -0.04 2.70 2.77 1nqiB1 LYS 351 H -0.02 0.29 0.14 -0.55 8.42 8.27 1nqiB1 LYS 351 HA 0.00 0.08 0.35 -0.75 4.32 3.99 1nqiB1 LYS 351 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1nqiB1 LYS 351 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1nqiB1 LYS 351 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1nqiB1 LYS 351 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.38 1nqiB1 LYS 351 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1nqiB1 LYS 351 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1nqiB1 LYS 351 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1nqiB1 LYS 351 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1nqiB1 LYS 352 H -0.01 -0.01 -0.54 -0.55 8.42 7.31 1nqiB1 LYS 352 HA 0.06 0.24 0.69 -0.75 4.32 4.55 1nqiB1 LYS 352 HB2 -0.01 -0.05 -0.00 -0.04 1.87 1.77 1nqiB1 LYS 352 HB3 0.07 0.11 0.09 -0.04 1.79 2.02 1nqiB1 LYS 352 HG2 0.03 0.09 -0.06 -0.04 1.46 1.48 1nqiB1 LYS 352 HG3 -0.00 -0.11 -0.06 -0.04 1.46 1.25 1nqiB1 LYS 352 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1nqiB1 LYS 352 HD3 0.04 0.12 0.01 -0.04 1.68 1.81 1nqiB1 LYS 352 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1nqiB1 LYS 352 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1nqiB1 ASN 353 H 0.04 0.70 -0.36 -0.55 8.53 8.36 1nqiB1 ASN 353 HA 0.19 0.07 0.85 -0.75 4.76 5.12 1nqiB1 ASN 353 HB2 0.04 -0.00 -0.11 -0.04 2.88 2.77 1nqiB1 ASN 353 HB3 0.06 0.00 0.20 -0.04 2.79 3.01 1nqiB1 ASN 353 HD21 0.46 -0.06 -0.04 -0.04 7.03 7.34 1nqiB1 ASN 353 HD22 0.20 0.02 0.02 -0.04 7.74 7.94 1nqiB1 GLU 354 H 0.11 0.17 -0.07 -0.55 8.60 8.27 1nqiB1 GLU 354 HA 0.05 0.10 0.54 -0.75 4.29 4.23 1nqiB1 GLU 354 HB2 0.09 -0.03 0.08 -0.04 2.09 2.20 1nqiB1 GLU 354 HB3 0.07 0.09 0.05 -0.04 1.99 2.17 1nqiB1 GLU 354 HG2 0.05 0.06 0.05 -0.04 2.34 2.45 1nqiB1 GLU 354 HG3 0.04 0.02 0.07 -0.04 2.34 2.44 1nqiB1 PRO 355 HA 0.49 0.03 0.46 -0.51 4.44 4.91 1nqiB1 PRO 355 HB2 0.15 0.02 0.08 -0.04 2.28 2.48 1nqiB1 PRO 355 HB3 0.31 0.03 0.04 -0.04 2.02 2.36 1nqiB1 PRO 355 HG2 -0.02 0.04 0.09 -0.04 2.03 2.11 1nqiB1 PRO 355 HG3 -0.09 0.01 0.10 -0.04 2.03 2.02 1nqiB1 PRO 355 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 1nqiB1 PRO 355 HD3 -0.02 0.13 0.28 -0.04 3.65 4.00 1nqiB1 ASN 356 H 0.22 0.67 0.29 -0.55 8.53 9.16 1nqiB1 ASN 356 HA 0.12 0.16 0.61 -0.75 4.76 4.90 1nqiB1 ASN 356 HB2 0.14 0.14 -0.09 -0.04 2.88 3.02 1nqiB1 ASN 356 HB3 0.06 0.00 0.13 -0.04 2.79 2.94 1nqiB1 ASN 356 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1nqiB1 ASN 356 HD22 0.11 0.06 -0.12 -0.04 7.74 7.75 1nqiB1 PRO 357 HA 0.10 0.07 0.35 -0.51 4.44 4.44 1nqiB1 PRO 357 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 1nqiB1 PRO 357 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 1nqiB1 PRO 357 HG2 0.06 0.03 0.11 -0.04 2.03 2.18 1nqiB1 PRO 357 HG3 0.07 0.10 0.13 -0.04 2.03 2.29 1nqiB1 PRO 357 HD2 0.07 0.04 0.22 -0.04 3.68 3.97 1nqiB1 PRO 357 HD3 0.09 0.33 0.41 -0.04 3.65 4.44 1nqiB1 GLN 358 H 0.04 0.15 -0.32 -0.55 8.47 7.79 1nqiB1 GLN 358 HA 0.05 0.17 0.72 -0.75 4.36 4.55 1nqiB1 GLN 358 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.10 1nqiB1 GLN 358 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1nqiB1 GLN 358 HG2 0.02 0.04 -0.04 -0.04 2.40 2.38 1nqiB1 GLN 358 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 1nqiB1 GLN 358 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.95 1nqiB1 GLN 358 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1nqiB1 ARG 359 H -0.04 0.56 -0.23 -0.55 8.46 8.20 1nqiB1 ARG 359 HA -0.01 0.01 0.27 -0.75 4.34 3.85 1nqiB1 ARG 359 HB2 -0.14 -0.11 -0.13 -0.04 1.90 1.49 1nqiB1 ARG 359 HB3 -0.07 0.13 0.09 -0.04 1.80 1.91 1nqiB1 ARG 359 HG2 -0.41 0.16 0.03 -0.04 1.67 1.41 1nqiB1 ARG 359 HG3 -1.10 -0.06 -0.21 -0.04 1.67 0.26 1nqiB1 ARG 359 HD2 -0.36 -0.27 -0.18 -0.04 3.22 2.37 1nqiB1 ARG 359 HD3 -0.11 0.20 0.11 -0.04 3.22 3.37 1nqiB1 PHE 360 H -0.06 0.21 -0.27 -0.55 8.34 7.67 1nqiB1 PHE 360 HA 0.04 0.06 0.45 -0.75 4.62 4.42 1nqiB1 PHE 360 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1nqiB1 PHE 360 HB3 0.02 0.04 -0.01 -0.04 3.06 3.07 1nqiB1 PHE 360 HD2 0.03 0.05 -0.01 -0.04 7.28 7.30 1nqiB1 PHE 360 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 1nqiB1 PHE 360 HZ 0.06 -0.00 -0.03 -0.04 7.32 7.31 1nqiB1 ASP 361 H 0.15 0.16 -0.18 -0.55 8.40 7.98 1nqiB1 ASP 361 HA 0.15 0.09 0.51 -0.75 4.63 4.62 1nqiB1 ASP 361 HB2 0.07 0.10 0.16 -0.04 2.71 3.00 1nqiB1 ASP 361 HB3 0.12 0.01 0.01 -0.04 2.70 2.80 1nqiB1 ARG 362 H 0.04 0.58 -0.08 -0.55 8.46 8.45 1nqiB1 ARG 362 HA 0.09 0.05 0.30 -0.75 4.34 4.03 1nqiB1 ARG 362 HB2 -0.15 0.02 0.03 -0.04 1.90 1.76 1nqiB1 ARG 362 HB3 -0.39 -0.04 -0.04 -0.04 1.80 1.30 1nqiB1 ARG 362 HG2 -0.11 -0.02 -0.04 -0.04 1.67 1.47 1nqiB1 ARG 362 HG3 -0.09 0.36 -0.04 -0.04 1.67 1.86 1nqiB1 ARG 362 HD2 -0.17 -0.06 -0.07 -0.04 3.22 2.87 1nqiB1 ARG 362 HD3 -0.64 -0.05 -0.12 -0.04 3.22 2.36 1nqiB1 ILE 363 H 0.14 0.47 -0.18 -0.55 8.25 8.13 1nqiB1 ILE 363 HA 0.19 0.02 0.34 -0.75 4.18 3.98 1nqiB1 ILE 363 HB 0.07 -0.02 0.02 -0.04 1.89 1.91 1nqiB1 ILE 363 HG12 0.13 0.15 0.07 -0.04 1.49 1.80 1nqiB1 ILE 363 HG13 0.09 0.04 -0.20 -0.04 1.21 1.10 1nqiB1 ILE 363 HG23 0.08 0.01 0.06 -0.04 0.93 1.05 1nqiB1 ILE 363 HD13 0.12 -0.04 -0.02 -0.04 0.88 0.90 1nqiB1 ALA 364 H 0.06 0.38 -0.48 -0.55 8.40 7.81 1nqiB1 ALA 364 HA -0.03 0.08 0.59 -0.75 4.34 4.22 1nqiB1 ALA 364 HB3 -0.16 0.03 0.12 -0.04 1.41 1.36 1nqiB1 HIS 365 H 0.08 0.44 -0.37 -0.55 8.41 8.01 1nqiB1 HIS 365 HA 0.04 0.22 0.99 -0.75 4.63 5.13 1nqiB1 HIS 365 HB2 0.03 0.11 0.07 -0.04 3.26 3.43 1nqiB1 HIS 365 HB3 0.01 -0.11 0.16 -0.04 3.20 3.22 1nqiB1 HIS 365 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 1nqiB1 HIS 365 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 1nqiB1 THR 366 H 0.14 0.31 -0.14 -0.55 8.28 8.04 1nqiB1 THR 366 HA 0.11 0.00 0.31 -0.75 4.39 4.07 1nqiB1 THR 366 HB 0.40 0.02 0.02 -0.04 4.32 4.71 1nqiB1 THR 366 HG23 0.15 0.03 -0.12 -0.04 1.22 1.24 1nqiB1 LYS 367 H 0.00 0.13 -0.25 -0.55 8.42 7.74 1nqiB1 LYS 367 HA -0.94 0.11 0.34 -0.75 4.32 3.08 1nqiB1 LYS 367 HB2 -1.37 0.02 0.07 -0.04 1.87 0.55 1nqiB1 LYS 367 HB3 -0.29 -0.04 0.03 -0.04 1.79 1.44 1nqiB1 LYS 367 HG2 -0.30 -0.02 -0.03 -0.04 1.46 1.06 1nqiB1 LYS 367 HG3 -0.34 0.02 -0.22 -0.04 1.46 0.88 1nqiB1 LYS 367 HD2 -0.75 0.05 0.07 -0.04 1.69 1.01 1nqiB1 LYS 367 HD3 -1.48 -0.00 0.04 -0.04 1.68 0.19 1nqiB1 LYS 367 HE2 -0.19 -0.02 -0.00 -0.04 2.99 2.74 1nqiB1 LYS 367 HE3 -0.16 0.06 0.03 -0.04 2.99 2.88 1nqiB1 GLU 368 H -0.06 0.24 -0.26 -0.55 8.60 7.98 1nqiB1 GLU 368 HA -0.08 0.16 0.71 -0.75 4.29 4.32 1nqiB1 GLU 368 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 1nqiB1 GLU 368 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1nqiB1 GLU 368 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1nqiB1 GLU 368 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.16 1nqiB1 THR 369 H 0.03 0.50 0.10 -0.55 8.28 8.35 1nqiB1 THR 369 HA -0.00 0.04 0.43 -0.75 4.39 4.11 1nqiB1 THR 369 HB 0.04 -0.05 0.03 -0.04 4.32 4.29 1nqiB1 THR 369 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 1nqiB1 MET 370 H -0.02 0.68 -0.22 -0.55 8.47 8.37 1nqiB1 MET 370 HA -0.01 0.12 0.43 -0.75 4.52 4.31 1nqiB1 MET 370 HB2 -0.03 0.17 0.06 -0.04 2.15 2.31 1nqiB1 MET 370 HB3 0.01 -0.12 0.06 -0.04 2.03 1.95 1nqiB1 MET 370 HG2 -0.08 0.17 -0.02 -0.04 2.63 2.65 1nqiB1 MET 370 HG3 -0.06 -0.01 -0.22 -0.04 2.56 2.23 1nqiB1 MET 370 HE3 -0.01 0.05 -0.01 -0.04 2.10 2.09 1nqiB1 LEU 371 H -0.04 0.29 -0.47 -0.55 8.37 7.60 1nqiB1 LEU 371 HA -0.04 0.12 0.45 -0.75 4.35 4.12 1nqiB1 LEU 371 HB2 -0.04 0.09 0.10 -0.04 1.64 1.76 1nqiB1 LEU 371 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 1nqiB1 LEU 371 HG -0.07 0.10 0.05 -0.04 1.64 1.68 1nqiB1 LEU 371 HD13 -0.06 -0.03 0.06 -0.04 0.93 0.87 1nqiB1 LEU 371 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 1nqiB1 SER 372 H -0.02 0.17 -0.19 -0.55 8.46 7.87 1nqiB1 SER 372 HA -0.01 0.22 0.84 -0.75 4.49 4.78 1nqiB1 SER 372 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1nqiB1 SER 372 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 1nqiB1 ASP 373 H -0.01 0.51 -0.15 -0.55 8.40 8.20 1nqiB1 ASP 373 HA 0.01 0.13 0.91 -0.75 4.63 4.93 1nqiB1 ASP 373 HB2 0.02 0.00 -0.08 -0.04 2.71 2.62 1nqiB1 ASP 373 HB3 0.03 0.12 0.13 -0.04 2.70 2.93 1nqiB1 GLY 374 H -0.01 0.14 -0.05 -0.55 8.43 7.97 1nqiB1 GLY 374 HA2 -0.06 0.34 0.24 -0.51 4.01 4.02 1nqiB1 GLY 374 HA3 -0.09 0.42 0.49 -0.51 4.01 4.32 1nqiB1 LEU 375 H -0.17 0.75 0.05 -0.55 8.37 8.45 1nqiB1 LEU 375 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1nqiB1 LEU 375 HB2 -0.19 0.06 -0.18 -0.04 1.64 1.29 1nqiB1 LEU 375 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.52 1nqiB1 LEU 375 HG -0.03 -0.04 -0.06 -0.04 1.64 1.46 1nqiB1 LEU 375 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1nqiB1 LEU 375 HD23 0.18 0.00 -0.02 -0.04 0.89 1.01 1nqiB1 ASN 376 H -0.04 0.17 -0.21 -0.55 8.53 7.91 1nqiB1 ASN 376 HA 0.01 0.08 0.34 -0.75 4.76 4.44 1nqiB1 ASN 376 HB2 -0.00 0.00 0.07 -0.04 2.88 2.91 1nqiB1 ASN 376 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 1nqiB1 ASN 376 HD21 -0.03 0.45 -0.06 -0.04 7.03 7.35 1nqiB1 ASN 376 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.59 1nqiB1 SER 377 H 0.01 0.34 -0.65 -0.55 8.46 7.62 1nqiB1 SER 377 HA 0.03 0.21 0.84 -0.75 4.49 4.81 1nqiB1 SER 377 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 1nqiB1 SER 377 HB3 0.01 0.11 -0.10 -0.04 3.93 3.91 1nqiB1 LEU 378 H 0.05 0.40 -0.07 -0.55 8.37 8.21 1nqiB1 LEU 378 HA 0.09 -0.01 0.51 -0.75 4.35 4.19 1nqiB1 LEU 378 HB2 0.07 -0.00 0.04 -0.04 1.64 1.70 1nqiB1 LEU 378 HB3 0.12 0.16 0.20 -0.04 1.64 2.07 1nqiB1 LEU 378 HG 0.38 -0.02 -0.47 -0.04 1.64 1.50 1nqiB1 LEU 378 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1nqiB1 LEU 378 HD23 0.19 -0.02 -0.17 -0.04 0.89 0.84 1nqiB1 THR 379 H 0.15 0.23 0.25 -0.55 8.28 8.36 1nqiB1 THR 379 HA 0.03 0.19 0.78 -0.75 4.39 4.64 1nqiB1 THR 379 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1nqiB1 THR 379 HG23 0.03 0.04 -0.24 -0.04 1.22 1.01 1nqiB1 TYR 380 H -0.20 0.35 0.19 -0.55 8.29 8.09 1nqiB1 TYR 380 HA 0.06 0.13 0.53 -0.75 4.56 4.53 1nqiB1 TYR 380 HB2 0.05 -0.06 -0.07 -0.04 3.06 2.95 1nqiB1 TYR 380 HB3 0.05 0.14 -0.15 -0.04 2.98 2.98 1nqiB1 TYR 380 HD2 0.04 -0.04 -0.53 -0.04 7.15 6.58 1nqiB1 TYR 380 HE2 0.04 0.03 -0.18 -0.04 6.85 6.70 1nqiB1 MET 381 H 0.21 0.54 0.29 -0.55 8.47 8.96 1nqiB1 MET 381 HA -0.02 0.21 1.00 -0.75 4.52 4.96 1nqiB1 MET 381 HB2 0.08 -0.09 0.15 -0.04 2.15 2.25 1nqiB1 MET 381 HB3 0.05 0.07 -0.04 -0.04 2.03 2.07 1nqiB1 MET 381 HG2 -0.00 0.09 -0.07 -0.04 2.63 2.60 1nqiB1 MET 381 HG3 0.04 -0.04 -0.25 -0.04 2.56 2.27 1nqiB1 MET 381 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 1nqiB1 VAL 382 H 0.07 0.22 0.12 -0.55 8.24 8.10 1nqiB1 VAL 382 HA 0.16 0.12 0.73 -0.75 4.13 4.39 1nqiB1 VAL 382 HB 0.08 0.02 0.14 -0.04 2.12 2.32 1nqiB1 VAL 382 HG13 0.10 0.01 -0.18 -0.04 0.97 0.85 1nqiB1 VAL 382 HG23 0.23 0.02 -0.06 -0.04 0.95 1.09 1nqiB1 LEU 383 H 0.10 0.52 0.37 -0.55 8.37 8.81 1nqiB1 LEU 383 HA 0.06 0.13 0.69 -0.75 4.35 4.48 1nqiB1 LEU 383 HB2 0.08 0.00 -0.04 -0.04 1.64 1.63 1nqiB1 LEU 383 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 1nqiB1 LEU 383 HG 0.09 0.01 -0.07 -0.04 1.64 1.63 1nqiB1 LEU 383 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1nqiB1 LEU 383 HD23 0.06 0.01 -0.13 -0.04 0.89 0.78 1nqiB1 GLU 384 H 0.07 0.33 0.12 -0.55 8.60 8.58 1nqiB1 GLU 384 HA 0.04 0.09 0.44 -0.75 4.29 4.11 1nqiB1 GLU 384 HB2 0.05 0.19 -0.19 -0.04 2.09 2.09 1nqiB1 GLU 384 HB3 0.06 -0.13 -0.05 -0.04 1.99 1.83 1nqiB1 GLU 384 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 1nqiB1 GLU 384 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1nqiB1 VAL 385 H 0.02 0.28 0.12 -0.55 8.24 8.11 1nqiB1 VAL 385 HA 0.05 0.22 0.98 -0.75 4.13 4.62 1nqiB1 VAL 385 HB 0.03 -0.01 0.13 -0.04 2.12 2.22 1nqiB1 VAL 385 HG13 0.04 0.00 -0.19 -0.04 0.97 0.79 1nqiB1 VAL 385 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1nqiB1 GLN 386 H -0.00 0.77 0.29 -0.55 8.47 8.98 1nqiB1 GLN 386 HA -0.16 0.18 1.01 -0.75 4.36 4.64 1nqiB1 GLN 386 HB2 -0.15 -0.07 0.15 -0.04 2.15 2.04 1nqiB1 GLN 386 HB3 -0.57 0.03 -0.03 -0.04 2.02 1.41 1nqiB1 GLN 386 HG2 -0.10 0.05 -0.10 -0.04 2.40 2.21 1nqiB1 GLN 386 HG3 -0.02 -0.01 -0.16 -0.04 2.39 2.16 1nqiB1 GLN 386 HE21 0.16 -0.04 -0.06 -0.04 6.97 6.98 1nqiB1 GLN 386 HE22 0.10 0.01 -0.09 -0.04 7.69 7.66 1nqiB1 ARG 387 H -0.21 0.23 0.13 -0.55 8.46 8.06 1nqiB1 ARG 387 HA -0.13 0.18 0.97 -0.75 4.34 4.61 1nqiB1 ARG 387 HB2 -0.11 -0.03 0.16 -0.04 1.90 1.88 1nqiB1 ARG 387 HB3 -0.08 0.07 -0.03 -0.04 1.80 1.71 1nqiB1 ARG 387 HG2 -0.06 -0.06 -0.12 -0.04 1.67 1.38 1nqiB1 ARG 387 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.58 1nqiB1 ARG 387 HD2 -0.04 0.09 -0.05 -0.04 3.22 3.18 1nqiB1 ARG 387 HD3 -0.03 -0.04 -0.20 -0.04 3.22 2.92 1nqiB1 TYR 388 H -0.18 0.77 0.35 -0.55 8.29 8.68 1nqiB1 TYR 388 HA -0.18 0.19 0.83 -0.75 4.56 4.64 1nqiB1 TYR 388 HB2 -0.95 0.17 0.08 -0.04 3.06 2.32 1nqiB1 TYR 388 HB3 -0.41 -0.10 0.11 -0.04 2.98 2.53 1nqiB1 TYR 388 HD2 -0.50 0.05 -0.04 -0.04 7.15 6.62 1nqiB1 TYR 388 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1nqiB1 PRO 389 HA -0.02 0.07 0.48 -0.51 4.44 4.46 1nqiB1 PRO 389 HB2 -0.01 0.15 -0.02 -0.04 2.28 2.36 1nqiB1 PRO 389 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1nqiB1 PRO 389 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1nqiB1 PRO 389 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1nqiB1 PRO 389 HD2 0.13 0.05 0.22 -0.04 3.68 4.04 1nqiB1 PRO 389 HD3 0.07 0.18 0.16 -0.04 3.65 4.02 1nqiB1 LEU 390 H 0.00 0.02 -0.17 -0.55 8.37 7.68 1nqiB1 LEU 390 HA 0.01 0.33 0.76 -0.75 4.35 4.70 1nqiB1 LEU 390 HB2 0.27 -0.10 -0.03 -0.04 1.64 1.74 1nqiB1 LEU 390 HB3 0.32 0.04 0.07 -0.04 1.64 2.03 1nqiB1 LEU 390 HG 0.01 -0.09 -0.16 -0.04 1.64 1.36 1nqiB1 LEU 390 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1nqiB1 LEU 390 HD23 -0.26 0.08 -0.15 -0.04 0.89 0.52 1nqiB1 TYR 391 H -0.03 0.11 -0.40 -0.55 8.29 7.42 1nqiB1 TYR 391 HA 0.03 0.35 0.12 -0.75 4.56 4.30 1nqiB1 TYR 391 HB2 -0.00 0.07 -0.01 -0.04 3.06 3.08 1nqiB1 TYR 391 HB3 0.13 0.28 -0.18 -0.04 2.98 3.16 1nqiB1 TYR 391 HD2 0.04 0.07 -0.55 -0.04 7.15 6.67 1nqiB1 TYR 391 HE2 -0.07 -0.04 -0.15 -0.04 6.85 6.55 1nqiB1 THR 392 H 0.03 0.80 0.40 -0.55 8.28 8.96 1nqiB1 THR 392 HA -0.03 0.19 1.11 -0.75 4.39 4.90 1nqiB1 THR 392 HB -0.30 0.06 0.24 -0.04 4.32 4.28 1nqiB1 THR 392 HG23 0.11 -0.03 -0.15 -0.04 1.22 1.10 1nqiB1 LYS 393 H 0.06 0.68 0.34 -0.55 8.42 8.95 1nqiB1 LYS 393 HA 0.15 0.29 1.14 -0.75 4.32 5.15 1nqiB1 LYS 393 HB2 0.48 -0.02 -0.08 -0.04 1.87 2.21 1nqiB1 LYS 393 HB3 0.21 -0.04 0.15 -0.04 1.79 2.06 1nqiB1 LYS 393 HG2 0.14 -0.03 -0.32 -0.04 1.46 1.21 1nqiB1 LYS 393 HG3 0.07 0.04 -0.08 -0.04 1.46 1.45 1nqiB1 LYS 393 HD2 0.14 -0.02 -0.10 -0.04 1.69 1.68 1nqiB1 LYS 393 HD3 0.28 0.00 -0.08 -0.04 1.68 1.84 1nqiB1 LYS 393 HE2 0.19 0.02 -0.13 -0.04 2.99 3.03 1nqiB1 LYS 393 HE3 0.22 -0.04 -0.13 -0.04 2.99 2.99 1nqiB1 ILE 394 H 0.12 0.72 0.31 -0.55 8.25 8.84 1nqiB1 ILE 394 HA 0.09 0.30 1.16 -0.75 4.18 4.99 1nqiB1 ILE 394 HB 0.09 -0.05 0.12 -0.04 1.89 2.01 1nqiB1 ILE 394 HG12 0.13 0.02 -0.14 -0.04 1.49 1.46 1nqiB1 ILE 394 HG13 0.17 -0.05 -0.25 -0.04 1.21 1.03 1nqiB1 ILE 394 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 1nqiB1 ILE 394 HD13 0.17 0.01 -0.14 -0.04 0.88 0.89 1nqiB1 THR 395 H 0.09 0.53 0.29 -0.55 8.28 8.64 1nqiB1 THR 395 HA 0.12 0.24 0.80 -0.75 4.39 4.80 1nqiB1 THR 395 HB 0.09 -0.04 0.16 -0.04 4.32 4.48 1nqiB1 THR 395 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 1nqiB1 VAL 396 H 0.10 0.70 0.44 -0.55 8.24 8.93 1nqiB1 VAL 396 HA 0.13 0.14 1.20 -0.75 4.13 4.84 1nqiB1 VAL 396 HB 0.13 0.01 -0.17 -0.04 2.12 2.05 1nqiB1 VAL 396 HG13 0.07 0.00 -0.33 -0.04 0.97 0.67 1nqiB1 VAL 396 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1nqiB1 ASP 397 H 0.14 0.87 0.37 -0.55 8.40 9.23 1nqiB1 ASP 397 HA 0.11 0.11 0.84 -0.75 4.63 4.94 1nqiB1 ASP 397 HB2 0.09 0.02 0.10 -0.04 2.71 2.88 1nqiB1 ASP 397 HB3 0.10 -0.01 0.30 -0.04 2.70 3.05 1nqiB1 ILE 398 H 0.15 0.25 0.11 -0.55 8.25 8.22 1nqiB1 ILE 398 HA 0.20 0.21 0.97 -0.75 4.18 4.80 1nqiB1 ILE 398 HB 0.09 0.05 0.17 -0.04 1.89 2.16 1nqiB1 ILE 398 HG12 0.12 -0.01 0.07 -0.04 1.49 1.63 1nqiB1 ILE 398 HG13 0.32 0.14 -0.12 -0.04 1.21 1.52 1nqiB1 ILE 398 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1nqiB1 ILE 398 HD13 -0.17 -0.02 0.00 -0.04 0.88 0.65 1nqiB1 GLY 399 H 0.16 -0.05 -0.25 -0.55 8.43 7.75 1nqiB1 GLY 399 HA2 0.09 -0.02 0.27 -0.51 4.01 3.84 1nqiB1 GLY 399 HA3 0.16 0.17 0.47 -0.51 4.01 4.30 1nqiB1 THR 400 H -0.06 0.21 0.15 -0.55 8.28 8.04 1nqiB1 THR 400 HA -0.58 0.19 0.93 -0.75 4.39 4.17 1nqiB1 THR 400 HB -0.30 0.06 0.08 -0.04 4.32 4.11 1nqiB1 THR 400 HG23 -0.08 -0.04 -0.19 -0.04 1.22 0.88 1nqiB1 PRO 401 HA -1.56 -0.00 0.39 -0.51 4.44 2.76 1nqiB1 PRO 401 HB2 -0.44 0.05 0.12 -0.04 2.28 1.97 1nqiB1 PRO 401 HB3 -0.63 0.01 0.08 -0.04 2.02 1.44 1nqiB1 PRO 401 HG2 -0.41 0.00 0.11 -0.04 2.03 1.70 1nqiB1 PRO 401 HG3 -1.30 0.04 0.08 -0.04 2.03 0.81 1nqiB1 PRO 401 HD2 -0.50 0.10 0.20 -0.04 3.68 3.44 1nqiB1 PRO 401 HD3 -0.93 0.12 0.25 -0.04 3.65 3.04 1nqiB1 SER 402 H -0.12 0.09 0.14 -0.55 8.46 8.02 1nqiB1 SER 402 HA -0.11 0.20 0.52 -0.75 4.49 4.35 1nqiB1 SER 402 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1nqiB1 SER 402 HB3 -0.00 0.08 0.06 -0.04 3.93 4.03