============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 4 0.840 -37.638 26.116 -6.870 -99.200 -91.000 TYR 32 0.840 -27.832 17.092 8.754 -99.200 -91.000 PHE 37 1.000 -24.209 30.206 6.525 -99.200 -91.000 TRP 46 1.040 -35.567 37.816 9.312 -99.200 -91.000 TRP6 46 1.020 -36.817 38.971 10.944 -99.200 -91.000 PHE 52 1.000 -30.616 35.043 7.425 -99.200 -91.000 TYR 57 0.840 -20.731 33.061 -1.457 -99.200 -91.000 TYR 61 0.840 -23.782 23.631 3.187 -99.200 -91.000 PHE 66 1.000 -33.415 24.984 10.874 -99.200 -91.000 TYR 74 0.840 -38.641 28.303 3.874 -99.200 -91.000 TYR 81 0.840 -31.054 28.489 -18.050 -99.200 -91.000 TYR 84 0.840 -24.621 22.195 -22.936 -99.200 -91.000 HIS 92 0.900 -30.499 11.746 -42.676 -99.200 -91.000 PHE 118 1.000 -36.767 13.684 -23.679 -99.200 -91.000 TRP 120 1.040 -41.605 11.902 -28.424 -99.200 -91.000 TRP6 120 1.020 -40.225 11.322 -30.242 -99.200 -91.000 TYR 122 0.840 -47.568 10.886 -31.636 -99.200 -91.000 HIS 125 0.900 -50.289 2.179 -34.059 -99.200 -91.000 PHE 141 1.000 -32.151 14.449 -18.634 -99.200 -91.000 TYR 158 0.840 -43.651 9.860 -36.594 -99.200 -91.000 PHE 174 1.000 -42.885 13.235 -44.486 -99.200 -91.000 HIS 178 0.900 -42.309 1.377 -48.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1wM1 GLY 134 HA2 -0.10 -0.07 0.20 -0.51 4.01 3.53 2x1wM1 GLY 134 HA3 -0.34 -0.04 0.21 -0.51 4.01 3.32 2x1wM1 VAL 135 H 0.10 0.19 0.17 -0.55 8.24 8.15 2x1wM1 VAL 135 HA -0.05 0.24 1.04 -0.75 4.13 4.60 2x1wM1 VAL 135 HB -0.26 -0.07 0.01 -0.04 2.12 1.76 2x1wM1 VAL 135 HG13 -0.52 0.01 -0.10 -0.04 0.97 0.32 2x1wM1 VAL 135 HG23 -0.04 0.00 -0.23 -0.04 0.95 0.64 2x1wM1 VAL 136 H -0.16 0.84 0.21 -0.55 8.24 8.58 2x1wM1 VAL 136 HA -0.12 0.15 0.94 -0.75 4.13 4.34 2x1wM1 VAL 136 HB -0.07 -0.01 -0.01 -0.04 2.12 1.99 2x1wM1 VAL 136 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.59 2x1wM1 VAL 136 HG23 -0.07 -0.00 -0.28 -0.04 0.95 0.55 2x1wM1 TYR 137 H -0.02 0.15 0.09 -0.55 8.29 7.97 2x1wM1 TYR 137 HA 0.01 0.31 0.95 -0.75 4.56 5.08 2x1wM1 TYR 137 HB2 0.00 -0.07 0.12 -0.04 3.06 3.07 2x1wM1 TYR 137 HB3 0.00 0.06 -0.01 -0.04 2.98 3.00 2x1wM1 TYR 137 HD2 0.01 0.06 -0.01 -0.04 7.15 7.18 2x1wM1 TYR 137 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 2x1wM1 ILE 138 H 0.11 0.62 0.23 -0.55 8.25 8.66 2x1wM1 ILE 138 HA 0.05 0.06 0.73 -0.75 4.18 4.27 2x1wM1 ILE 138 HB 0.06 -0.06 0.06 -0.04 1.89 1.91 2x1wM1 ILE 138 HG12 0.02 0.00 -0.21 -0.04 1.49 1.26 2x1wM1 ILE 138 HG13 0.01 0.05 -0.14 -0.04 1.21 1.09 2x1wM1 ILE 138 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 2x1wM1 ILE 138 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 2x1wM1 THR 139 H 0.05 0.12 0.05 -0.55 8.28 7.94 2x1wM1 THR 139 HA 0.06 0.35 0.89 -0.75 4.39 4.94 2x1wM1 THR 139 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2x1wM1 THR 139 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 2x1wM1 GLU 140 H 0.07 0.11 0.14 -0.55 8.60 8.38 2x1wM1 GLU 140 HA 0.07 0.16 0.39 -0.75 4.29 4.16 2x1wM1 GLU 140 HB2 0.07 0.00 0.07 -0.04 2.09 2.19 2x1wM1 GLU 140 HB3 0.12 0.05 0.12 -0.04 1.99 2.23 2x1wM1 GLU 140 HG2 0.12 -0.01 0.13 -0.04 2.34 2.54 2x1wM1 GLU 140 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.32 2x1wM1 ASN 141 H 0.05 0.06 -0.10 -0.55 8.53 7.98 2x1wM1 ASN 141 HA 0.04 0.05 0.58 -0.75 4.76 4.67 2x1wM1 ASN 141 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 2x1wM1 ASN 141 HB3 0.03 0.05 0.18 -0.04 2.79 3.01 2x1wM1 ASN 141 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 2x1wM1 ASN 141 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2x1wM1 LYS 142 H 0.04 0.26 0.25 -0.55 8.42 8.42 2x1wM1 LYS 142 HA 0.08 0.17 0.21 -0.75 4.32 4.03 2x1wM1 LYS 142 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 2x1wM1 LYS 142 HB3 0.10 -0.05 -0.01 -0.04 1.79 1.79 2x1wM1 LYS 142 HG2 0.11 -0.05 -0.10 -0.04 1.46 1.37 2x1wM1 LYS 142 HG3 0.07 0.17 -0.12 -0.04 1.46 1.54 2x1wM1 LYS 142 HD2 0.07 0.04 -0.05 -0.04 1.69 1.71 2x1wM1 LYS 142 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 2x1wM1 LYS 142 HE2 0.07 0.00 -0.01 -0.04 2.99 3.00 2x1wM1 LYS 142 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 2x1wM1 ASN 143 H 0.04 -0.03 -0.18 -0.55 8.53 7.81 2x1wM1 ASN 143 HA 0.19 0.11 0.75 -0.75 4.76 5.06 2x1wM1 ASN 143 HB2 -0.03 -0.00 0.05 -0.04 2.88 2.85 2x1wM1 ASN 143 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 2x1wM1 ASN 143 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 2x1wM1 ASN 143 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.65 2x1wM1 LYS 144 H 0.04 -0.08 -0.17 -0.55 8.42 7.66 2x1wM1 LYS 144 HA 0.03 -0.03 0.44 -0.75 4.32 4.00 2x1wM1 LYS 144 HB2 0.02 -0.13 0.12 -0.04 1.87 1.85 2x1wM1 LYS 144 HB3 0.03 0.35 0.07 -0.04 1.79 2.20 2x1wM1 LYS 144 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2x1wM1 LYS 144 HG3 0.01 0.30 -0.08 -0.04 1.46 1.65 2x1wM1 LYS 144 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2x1wM1 LYS 144 HD3 0.01 -0.08 0.12 -0.04 1.68 1.69 2x1wM1 LYS 144 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2x1wM1 LYS 144 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 2x1wM1 THR 145 H 0.01 0.04 0.16 -0.55 8.28 7.95 2x1wM1 THR 145 HA 0.00 0.03 0.75 -0.75 4.39 4.43 2x1wM1 THR 145 HB -0.02 0.03 -0.12 -0.04 4.32 4.17 2x1wM1 THR 145 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.15 2x1wM1 VAL 146 H -0.02 0.70 0.32 -0.55 8.24 8.70 2x1wM1 VAL 146 HA -0.00 0.16 0.86 -0.75 4.13 4.39 2x1wM1 VAL 146 HB -0.02 0.02 0.01 -0.04 2.12 2.08 2x1wM1 VAL 146 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2x1wM1 VAL 146 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2x1wM1 VAL 147 H -0.01 0.21 0.09 -0.55 8.24 7.98 2x1wM1 VAL 147 HA 0.01 0.33 1.12 -0.75 4.13 4.83 2x1wM1 VAL 147 HB -0.02 0.00 0.03 -0.04 2.12 2.10 2x1wM1 VAL 147 HG13 -0.03 -0.00 -0.51 -0.04 0.97 0.39 2x1wM1 VAL 147 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.63 2x1wM1 ILE 148 H 0.02 0.48 0.18 -0.55 8.25 8.39 2x1wM1 ILE 148 HA -0.27 0.21 0.76 -0.75 4.18 4.13 2x1wM1 ILE 148 HB -0.04 -0.08 0.14 -0.04 1.89 1.87 2x1wM1 ILE 148 HG12 -0.21 0.01 -0.15 -0.04 1.49 1.09 2x1wM1 ILE 148 HG13 -0.19 0.05 -0.17 -0.04 1.21 0.86 2x1wM1 ILE 148 HG23 -0.66 -0.02 -0.22 -0.04 0.93 -0.01 2x1wM1 ILE 148 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 2x1wM1 PRO 149 HA 0.01 0.25 0.39 -0.51 4.44 4.58 2x1wM1 PRO 149 HB2 0.11 -0.02 0.28 -0.04 2.28 2.60 2x1wM1 PRO 149 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 2x1wM1 PRO 149 HG2 0.07 0.02 0.13 -0.04 2.03 2.21 2x1wM1 PRO 149 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2x1wM1 PRO 149 HD2 -0.42 0.09 0.09 -0.04 3.68 3.40 2x1wM1 PRO 149 HD3 -0.20 0.27 0.35 -0.04 3.65 4.04 2x1wM1 CYS 150 H 0.14 0.35 0.08 -0.55 8.50 8.53 2x1wM1 CYS 150 HA 0.24 0.16 0.77 -0.75 4.58 4.99 2x1wM1 CYS 150 HB2 0.39 -0.09 0.18 -0.04 2.97 3.41 2x1wM1 CYS 150 HB3 0.32 0.04 0.06 -0.04 2.97 3.35 2x1wM1 LEU 151 H 0.16 0.30 -0.08 -0.55 8.37 8.19 2x1wM1 LEU 151 HA 0.06 0.05 0.13 -0.75 4.35 3.84 2x1wM1 LEU 151 HB2 0.09 -0.01 0.06 -0.04 1.64 1.74 2x1wM1 LEU 151 HB3 0.07 0.01 -0.11 -0.04 1.64 1.57 2x1wM1 LEU 151 HG 0.03 -0.04 -0.02 -0.04 1.64 1.56 2x1wM1 LEU 151 HD13 -0.03 0.11 0.03 -0.04 0.93 0.99 2x1wM1 LEU 151 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.56 2x1wM1 GLY 152 H 0.04 0.60 0.22 -0.55 8.43 8.75 2x1wM1 GLY 152 HA2 0.32 0.15 0.81 -0.51 4.01 4.77 2x1wM1 GLY 152 HA3 0.46 -0.03 0.19 -0.51 4.01 4.12 2x1wM1 SER 153 H 0.16 0.13 0.11 -0.55 8.46 8.31 2x1wM1 SER 153 HA 0.06 0.19 0.71 -0.75 4.49 4.70 2x1wM1 SER 153 HB2 0.07 -0.02 0.05 -0.04 3.95 4.02 2x1wM1 SER 153 HB3 0.05 0.00 0.04 -0.04 3.93 3.98 2x1wM1 ILE 154 H 0.17 0.07 -0.03 -0.55 8.25 7.90 2x1wM1 ILE 154 HA 0.08 0.21 0.88 -0.75 4.18 4.59 2x1wM1 ILE 154 HB 0.10 0.01 0.07 -0.04 1.89 2.03 2x1wM1 ILE 154 HG12 0.05 0.05 -0.04 -0.04 1.49 1.50 2x1wM1 ILE 154 HG13 0.05 0.08 -0.15 -0.04 1.21 1.16 2x1wM1 ILE 154 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 2x1wM1 ILE 154 HD13 0.06 -0.05 -0.11 -0.04 0.88 0.73 2x1wM1 SER 155 H 0.07 0.26 -0.02 -0.55 8.46 8.22 2x1wM1 SER 155 HA 0.08 0.04 0.16 -0.75 4.49 4.02 2x1wM1 SER 155 HB2 -0.01 0.04 0.09 -0.04 3.95 4.02 2x1wM1 SER 155 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 2x1wM1 ASN 156 H 0.12 -0.02 -0.79 -0.55 8.53 7.30 2x1wM1 ASN 156 HA 0.14 0.21 0.86 -0.75 4.76 5.21 2x1wM1 ASN 156 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 2x1wM1 ASN 156 HB3 0.06 0.01 0.13 -0.04 2.79 2.95 2x1wM1 ASN 156 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2x1wM1 ASN 156 HD22 0.03 -0.01 0.00 -0.04 7.74 7.73 2x1wM1 LEU 157 H 0.39 0.30 -0.23 -0.55 8.37 8.27 2x1wM1 LEU 157 HA 0.00 0.12 0.92 -0.75 4.35 4.64 2x1wM1 LEU 157 HB2 0.12 0.13 -0.04 -0.04 1.64 1.81 2x1wM1 LEU 157 HB3 -0.21 -0.04 -0.00 -0.04 1.64 1.34 2x1wM1 LEU 157 HG -0.34 0.01 -0.29 -0.04 1.64 0.98 2x1wM1 LEU 157 HD13 -0.05 -0.03 0.05 -0.04 0.93 0.86 2x1wM1 LEU 157 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 2x1wM1 ASN 158 H -0.08 0.16 0.10 -0.55 8.53 8.16 2x1wM1 ASN 158 HA -0.08 0.12 0.70 -0.75 4.76 4.75 2x1wM1 ASN 158 HB2 -0.06 -0.03 0.21 -0.04 2.88 2.97 2x1wM1 ASN 158 HB3 -0.04 0.03 0.03 -0.04 2.79 2.78 2x1wM1 ASN 158 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2x1wM1 ASN 158 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2x1wM1 VAL 159 H -0.27 0.22 0.21 -0.55 8.24 7.85 2x1wM1 VAL 159 HA -0.29 0.29 0.83 -0.75 4.13 4.21 2x1wM1 VAL 159 HB -0.81 -0.05 0.06 -0.04 2.12 1.29 2x1wM1 VAL 159 HG13 -0.33 -0.00 -0.14 -0.04 0.97 0.46 2x1wM1 VAL 159 HG23 -1.91 0.04 -0.26 -0.04 0.95 -1.22 2x1wM1 SER 160 H -0.12 0.77 0.44 -0.55 8.46 9.01 2x1wM1 SER 160 HA 0.09 0.28 1.01 -0.75 4.49 5.11 2x1wM1 SER 160 HB2 -0.06 -0.03 -0.05 -0.04 3.95 3.77 2x1wM1 SER 160 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 2x1wM1 LEU 161 H -0.24 0.51 0.26 -0.55 8.37 8.36 2x1wM1 LEU 161 HA -0.48 0.26 1.10 -0.75 4.35 4.48 2x1wM1 LEU 161 HB2 -1.94 -0.02 -0.08 -0.04 1.64 -0.44 2x1wM1 LEU 161 HB3 -0.53 -0.04 0.14 -0.04 1.64 1.17 2x1wM1 LEU 161 HG -0.28 0.07 -0.37 -0.04 1.64 1.01 2x1wM1 LEU 161 HD13 -0.38 0.06 -0.23 -0.04 0.93 0.34 2x1wM1 LEU 161 HD23 -0.23 -0.01 -0.18 -0.04 0.89 0.43 2x1wM1 CYS 162 H -0.65 0.57 0.32 -0.55 8.50 8.20 2x1wM1 CYS 162 HA -0.38 0.34 1.10 -0.75 4.58 4.88 2x1wM1 CYS 162 HB2 -1.78 -0.01 0.09 -0.04 2.97 1.23 2x1wM1 CYS 162 HB3 -0.45 0.02 0.05 -0.04 2.97 2.55 2x1wM1 ALA 163 H -0.25 0.61 0.48 -0.55 8.40 8.70 2x1wM1 ALA 163 HA -0.21 0.33 1.07 -0.75 4.34 4.78 2x1wM1 ALA 163 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2x1wM1 ARG 164 H -0.17 0.50 0.33 -0.55 8.46 8.57 2x1wM1 ARG 164 HA -0.10 0.28 0.42 -0.75 4.34 4.18 2x1wM1 ARG 164 HB2 -1.80 -0.05 -0.03 -0.04 1.90 -0.02 2x1wM1 ARG 164 HB3 -0.52 0.04 -0.22 -0.04 1.80 1.07 2x1wM1 ARG 164 HG2 -0.15 0.07 -0.12 -0.04 1.67 1.44 2x1wM1 ARG 164 HG3 -0.21 -0.05 -0.08 -0.04 1.67 1.29 2x1wM1 ARG 164 HD2 0.01 0.02 -0.12 -0.04 3.22 3.09 2x1wM1 ARG 164 HD3 -0.43 -0.02 -0.10 -0.04 3.22 2.63 2x1wM1 TYR 165 H 0.27 0.17 0.22 -0.55 8.29 8.40 2x1wM1 TYR 165 HA 0.12 0.03 0.19 -0.75 4.56 4.15 2x1wM1 TYR 165 HB2 0.07 0.06 0.09 -0.04 3.06 3.24 2x1wM1 TYR 165 HB3 0.07 0.01 0.03 -0.04 2.98 3.05 2x1wM1 TYR 165 HD2 0.04 -0.01 -0.05 -0.04 7.15 7.10 2x1wM1 TYR 165 HE2 0.03 0.02 -0.04 -0.04 6.85 6.83 2x1wM1 PRO 166 HA 0.25 0.01 0.34 -0.51 4.44 4.53 2x1wM1 PRO 166 HB2 -0.01 0.12 -0.10 -0.04 2.28 2.26 2x1wM1 PRO 166 HB3 0.06 -0.00 0.11 -0.04 2.02 2.14 2x1wM1 PRO 166 HG2 -0.05 0.04 0.05 -0.04 2.03 2.04 2x1wM1 PRO 166 HG3 0.06 0.01 0.07 -0.04 2.03 2.13 2x1wM1 PRO 166 HD2 -0.05 0.08 0.05 -0.04 3.68 3.71 2x1wM1 PRO 166 HD3 0.15 0.20 0.53 -0.04 3.65 4.49 2x1wM1 GLU 167 H 0.06 0.07 0.17 -0.55 8.60 8.36 2x1wM1 GLU 167 HA -0.11 0.43 0.81 -0.75 4.29 4.66 2x1wM1 GLU 167 HB2 -0.00 -0.07 0.20 -0.04 2.09 2.18 2x1wM1 GLU 167 HB3 -0.07 0.01 -0.00 -0.04 1.99 1.89 2x1wM1 GLU 167 HG2 -0.13 0.08 0.02 -0.04 2.34 2.27 2x1wM1 GLU 167 HG3 -0.22 -0.08 0.04 -0.04 2.34 2.04 2x1wM1 LYS 168 H -0.12 0.69 0.50 -0.55 8.42 8.94 2x1wM1 LYS 168 HA -0.24 0.11 0.71 -0.75 4.32 4.15 2x1wM1 LYS 168 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.75 2x1wM1 LYS 168 HB3 -0.72 -0.02 0.02 -0.04 1.79 1.03 2x1wM1 LYS 168 HG2 -0.14 0.07 -0.06 -0.04 1.46 1.29 2x1wM1 LYS 168 HG3 -0.03 0.07 -0.40 -0.04 1.46 1.05 2x1wM1 LYS 168 HD2 0.21 0.07 -0.05 -0.04 1.69 1.88 2x1wM1 LYS 168 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 2x1wM1 LYS 168 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.78 2x1wM1 LYS 168 HE3 -0.18 -0.02 -0.06 -0.04 2.99 2.68 2x1wM1 ARG 169 H -0.45 0.22 0.16 -0.55 8.46 7.84 2x1wM1 ARG 169 HA -0.38 0.35 1.01 -0.75 4.34 4.57 2x1wM1 ARG 169 HB2 -0.19 0.01 -0.12 -0.04 1.90 1.55 2x1wM1 ARG 169 HB3 -0.19 -0.03 0.07 -0.04 1.80 1.61 2x1wM1 ARG 169 HG2 -0.12 -0.02 -0.36 -0.04 1.67 1.12 2x1wM1 ARG 169 HG3 -0.17 0.01 -0.17 -0.04 1.67 1.30 2x1wM1 ARG 169 HD2 -0.08 -0.02 -0.09 -0.04 3.22 2.99 2x1wM1 ARG 169 HD3 -0.07 -0.00 -0.12 -0.04 3.22 2.99 2x1wM1 PHE 170 H -0.16 0.64 0.27 -0.55 8.34 8.53 2x1wM1 PHE 170 HA -0.00 0.15 1.03 -0.75 4.62 5.04 2x1wM1 PHE 170 HB2 -0.09 -0.01 0.13 -0.04 3.15 3.13 2x1wM1 PHE 170 HB3 0.07 0.01 -0.02 -0.04 3.06 3.07 2x1wM1 PHE 170 HD2 -0.07 0.03 -0.08 -0.04 7.28 7.12 2x1wM1 PHE 170 HE2 0.00 0.00 -0.11 -0.04 7.38 7.24 2x1wM1 PHE 170 HZ 0.06 0.14 -0.03 -0.04 7.32 7.45 2x1wM1 VAL 171 H 0.15 0.17 0.16 -0.55 8.24 8.17 2x1wM1 VAL 171 HA 0.17 0.21 0.82 -0.75 4.13 4.58 2x1wM1 VAL 171 HB 0.07 -0.04 0.06 -0.04 2.12 2.16 2x1wM1 VAL 171 HG13 0.05 0.05 -0.11 -0.04 0.97 0.93 2x1wM1 VAL 171 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 2x1wM1 PRO 172 HA 0.00 0.05 0.40 -0.51 4.44 4.39 2x1wM1 PRO 172 HB2 0.02 -0.02 0.14 -0.04 2.28 2.39 2x1wM1 PRO 172 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.04 2x1wM1 PRO 172 HG2 0.06 0.01 0.14 -0.04 2.03 2.20 2x1wM1 PRO 172 HG3 -0.08 0.03 -0.03 -0.04 2.03 1.91 2x1wM1 PRO 172 HD2 0.09 0.04 0.23 -0.04 3.68 4.00 2x1wM1 PRO 172 HD3 0.28 0.29 0.35 -0.04 3.65 4.52 2x1wM1 ASP 173 H 0.02 0.13 0.33 -0.55 8.40 8.33 2x1wM1 ASP 173 HA 0.03 0.22 0.74 -0.75 4.63 4.86 2x1wM1 ASP 173 HB2 0.03 0.01 0.22 -0.04 2.71 2.93 2x1wM1 ASP 173 HB3 0.04 0.10 0.13 -0.04 2.70 2.93 2x1wM1 GLY 174 H -0.01 0.26 -0.19 -0.55 8.43 7.95 2x1wM1 GLY 174 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 2x1wM1 GLY 174 HA3 0.00 0.13 0.52 -0.51 4.01 4.16 2x1wM1 ASN 175 H -0.00 -0.08 -0.63 -0.55 8.53 7.27 2x1wM1 ASN 175 HA -0.01 0.26 0.85 -0.75 4.76 5.11 2x1wM1 ASN 175 HB2 0.00 0.09 -0.03 -0.04 2.88 2.90 2x1wM1 ASN 175 HB3 0.01 -0.15 0.16 -0.04 2.79 2.76 2x1wM1 ASN 175 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2x1wM1 ASN 175 HD22 0.01 -0.02 0.05 -0.04 7.74 7.75 2x1wM1 ARG 176 H 0.00 0.09 0.11 -0.55 8.46 8.11 2x1wM1 ARG 176 HA -0.01 0.11 0.40 -0.75 4.34 4.08 2x1wM1 ARG 176 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 2x1wM1 ARG 176 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 2x1wM1 ARG 176 HG2 0.02 -0.06 0.12 -0.04 1.67 1.70 2x1wM1 ARG 176 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 2x1wM1 ARG 176 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2x1wM1 ARG 176 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2x1wM1 ILE 177 H -0.02 -0.08 -0.01 -0.55 8.25 7.59 2x1wM1 ILE 177 HA -0.09 0.46 0.83 -0.75 4.18 4.63 2x1wM1 ILE 177 HB 0.02 -0.23 0.26 -0.04 1.89 1.90 2x1wM1 ILE 177 HG12 -0.04 0.07 0.02 -0.04 1.49 1.50 2x1wM1 ILE 177 HG13 -0.02 -0.20 0.06 -0.04 1.21 1.02 2x1wM1 ILE 177 HG23 0.13 0.03 -0.20 -0.04 0.93 0.85 2x1wM1 ILE 177 HD13 0.04 0.01 0.05 -0.04 0.88 0.94 2x1wM1 SER 178 H -0.32 0.63 0.40 -0.55 8.46 8.62 2x1wM1 SER 178 HA -0.16 0.08 0.83 -0.75 4.49 4.49 2x1wM1 SER 178 HB2 -0.09 -0.05 0.05 -0.04 3.95 3.82 2x1wM1 SER 178 HB3 -0.08 0.09 -0.35 -0.04 3.93 3.54 2x1wM1 TRP 179 H 0.01 0.27 0.16 -0.55 7.97 7.86 2x1wM1 TRP 179 HA -0.22 0.25 0.81 -0.75 4.62 4.71 2x1wM1 TRP 179 HB2 -0.24 0.09 -0.06 -0.04 3.23 2.97 2x1wM1 TRP 179 HB3 -0.07 0.04 0.17 -0.04 3.23 3.32 2x1wM1 TRP 179 HD1 0.21 -0.02 -0.27 -0.04 7.22 7.09 2x1wM1 TRP 179 HE1 0.09 0.37 -0.01 -0.04 10.20 10.61 2x1wM1 TRP 179 HE3 -0.00 0.04 0.02 -0.04 7.59 7.61 2x1wM1 TRP 179 HZ2 0.05 0.12 -0.19 -0.04 7.44 7.38 2x1wM1 TRP 179 HZ3 0.01 -0.07 -0.05 -0.04 7.13 6.99 2x1wM1 TRP 179 HH2 0.03 -0.02 -0.14 -0.04 7.19 7.02 2x1wM1 ASP 180 H -0.56 0.44 0.26 -0.55 8.40 7.99 2x1wM1 ASP 180 HA -0.30 0.28 0.63 -0.75 4.63 4.49 2x1wM1 ASP 180 HB2 -0.22 0.10 0.06 -0.04 2.71 2.61 2x1wM1 ASP 180 HB3 -0.30 -0.32 0.13 -0.04 2.70 2.17 2x1wM1 SER 181 H -2.06 0.13 -0.11 -0.55 8.46 5.88 2x1wM1 SER 181 HA -1.45 0.08 0.29 -0.75 4.49 2.65 2x1wM1 SER 181 HB2 -0.99 0.06 -0.15 -0.04 3.95 2.83 2x1wM1 SER 181 HB3 -0.48 0.32 -0.01 -0.04 3.93 3.72 2x1wM1 LYS 182 H -0.36 0.52 -0.72 -0.55 8.42 7.30 2x1wM1 LYS 182 HA -0.13 0.18 0.66 -0.75 4.32 4.27 2x1wM1 LYS 182 HB2 -0.15 -0.06 0.04 -0.04 1.87 1.66 2x1wM1 LYS 182 HB3 -0.10 0.01 0.01 -0.04 1.79 1.68 2x1wM1 LYS 182 HG2 -0.16 0.08 0.07 -0.04 1.46 1.41 2x1wM1 LYS 182 HG3 -0.10 -0.01 0.04 -0.04 1.46 1.35 2x1wM1 LYS 182 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2x1wM1 LYS 182 HD3 -0.08 0.05 -0.03 -0.04 1.68 1.58 2x1wM1 LYS 182 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2x1wM1 LYS 182 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 2x1wM1 LYS 183 H -0.27 -0.11 -0.16 -0.55 8.42 7.32 2x1wM1 LYS 183 HA -0.09 0.23 0.64 -0.75 4.32 4.34 2x1wM1 LYS 183 HB2 -0.18 -0.11 0.05 -0.04 1.87 1.60 2x1wM1 LYS 183 HB3 -0.10 0.06 -0.15 -0.04 1.79 1.57 2x1wM1 LYS 183 HG2 -0.08 0.07 -0.09 -0.04 1.46 1.31 2x1wM1 LYS 183 HG3 -0.12 -0.06 -0.07 -0.04 1.46 1.17 2x1wM1 LYS 183 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.52 2x1wM1 LYS 183 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.53 2x1wM1 LYS 183 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 2x1wM1 LYS 183 HE3 -0.12 -0.00 -0.08 -0.04 2.99 2.75 2x1wM1 GLY 184 H -0.38 -0.14 0.01 -0.55 8.43 7.38 2x1wM1 GLY 184 HA2 -0.07 0.18 0.10 -0.51 4.01 3.71 2x1wM1 GLY 184 HA3 0.01 0.29 0.64 -0.51 4.01 4.44 2x1wM1 PHE 185 H 0.32 0.48 0.29 -0.55 8.34 8.88 2x1wM1 PHE 185 HA 0.28 0.17 0.92 -0.75 4.62 5.24 2x1wM1 PHE 185 HB2 0.28 -0.05 0.11 -0.04 3.15 3.44 2x1wM1 PHE 185 HB3 0.06 -0.05 0.13 -0.04 3.06 3.15 2x1wM1 PHE 185 HD2 0.04 -0.07 -0.30 -0.04 7.28 6.91 2x1wM1 PHE 185 HE2 -0.00 0.10 -0.16 -0.04 7.38 7.28 2x1wM1 PHE 185 HZ 0.06 0.03 -0.25 -0.04 7.32 7.12 2x1wM1 THR 186 H -0.31 0.67 0.34 -0.55 8.28 8.43 2x1wM1 THR 186 HA 0.01 0.25 1.01 -0.75 4.39 4.91 2x1wM1 THR 186 HB -0.12 -0.07 0.12 -0.04 4.32 4.21 2x1wM1 THR 186 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 2x1wM1 ILE 187 H 0.02 0.65 0.31 -0.55 8.25 8.68 2x1wM1 ILE 187 HA -0.03 0.14 0.74 -0.75 4.18 4.28 2x1wM1 ILE 187 HB 0.30 0.01 -0.32 -0.04 1.89 1.85 2x1wM1 ILE 187 HG12 -0.30 0.13 -0.14 -0.04 1.49 1.14 2x1wM1 ILE 187 HG13 -0.14 -0.04 0.04 -0.04 1.21 1.02 2x1wM1 ILE 187 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 2x1wM1 ILE 187 HD13 -0.52 -0.01 -0.14 -0.04 0.88 0.17 2x1wM1 PRO 188 HA -0.02 0.15 0.54 -0.51 4.44 4.59 2x1wM1 PRO 188 HB2 -0.63 -0.09 0.12 -0.04 2.28 1.65 2x1wM1 PRO 188 HB3 0.11 0.16 0.12 -0.04 2.02 2.36 2x1wM1 PRO 188 HG2 -0.09 -0.00 0.07 -0.04 2.03 1.97 2x1wM1 PRO 188 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 2x1wM1 PRO 188 HD2 -0.18 0.08 0.15 -0.04 3.68 3.69 2x1wM1 PRO 188 HD3 -0.07 0.22 -0.01 -0.04 3.65 3.76 2x1wM1 SER 189 H 0.00 0.51 0.24 -0.55 8.46 8.66 2x1wM1 SER 189 HA -0.07 0.02 0.17 -0.75 4.49 3.85 2x1wM1 SER 189 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2x1wM1 SER 189 HB3 0.01 -0.00 -0.00 -0.04 3.93 3.89 2x1wM1 TYR 190 H 0.10 0.26 -0.33 -0.55 8.29 7.78 2x1wM1 TYR 190 HA 0.02 0.04 0.37 -0.75 4.56 4.24 2x1wM1 TYR 190 HB2 0.02 -0.05 0.07 -0.04 3.06 3.06 2x1wM1 TYR 190 HB3 0.01 0.18 0.04 -0.04 2.98 3.17 2x1wM1 TYR 190 HD2 -0.00 0.10 -0.07 -0.04 7.15 7.14 2x1wM1 TYR 190 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2x1wM1 MET 191 H -0.52 0.59 -0.32 -0.55 8.47 7.67 2x1wM1 MET 191 HA -0.19 0.10 0.56 -0.75 4.52 4.24 2x1wM1 MET 191 HB2 -0.68 0.09 -0.01 -0.04 2.15 1.51 2x1wM1 MET 191 HB3 -0.86 -0.03 0.03 -0.04 2.03 1.13 2x1wM1 MET 191 HG2 -0.63 -0.01 -0.03 -0.04 2.63 1.92 2x1wM1 MET 191 HG3 -1.34 -0.01 -0.00 -0.04 2.56 1.17 2x1wM1 MET 191 HE3 -0.19 -0.00 0.01 -0.04 2.10 1.87 2x1wM1 ILE 192 H -0.13 0.33 -0.27 -0.55 8.25 7.63 2x1wM1 ILE 192 HA 0.06 0.21 0.87 -0.75 4.18 4.56 2x1wM1 ILE 192 HB -0.13 -0.00 0.01 -0.04 1.89 1.73 2x1wM1 ILE 192 HG12 -0.12 -0.00 -0.15 -0.04 1.49 1.17 2x1wM1 ILE 192 HG13 -0.09 0.08 -0.40 -0.04 1.21 0.76 2x1wM1 ILE 192 HG23 -0.12 -0.01 -0.30 -0.04 0.93 0.46 2x1wM1 ILE 192 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.53 2x1wM1 SER 193 H 0.07 0.21 -0.18 -0.55 8.46 8.02 2x1wM1 SER 193 HA -0.02 0.12 0.37 -0.75 4.49 4.21 2x1wM1 SER 193 HB2 0.06 -0.02 0.04 -0.04 3.95 3.98 2x1wM1 SER 193 HB3 0.05 0.13 0.01 -0.04 3.93 4.08 2x1wM1 TYR 194 H 0.21 0.05 -0.45 -0.55 8.29 7.55 2x1wM1 TYR 194 HA 0.05 0.09 0.49 -0.75 4.56 4.43 2x1wM1 TYR 194 HB2 0.05 -0.01 0.01 -0.04 3.06 3.08 2x1wM1 TYR 194 HB3 0.06 -0.04 -0.03 -0.04 2.98 2.93 2x1wM1 TYR 194 HD2 0.06 0.03 -0.29 -0.04 7.15 6.91 2x1wM1 TYR 194 HE2 0.11 0.08 -0.29 -0.04 6.85 6.71 2x1wM1 ALA 195 H -0.58 0.24 -0.51 -0.55 8.40 7.01 2x1wM1 ALA 195 HA -0.42 0.08 0.01 -0.75 4.34 3.26 2x1wM1 ALA 195 HB3 -0.70 0.03 -0.06 -0.04 1.41 0.64 2x1wM1 GLY 196 H -0.04 0.24 0.39 -0.55 8.43 8.47 2x1wM1 GLY 196 HA2 -0.00 0.13 0.73 -0.51 4.01 4.36 2x1wM1 GLY 196 HA3 0.04 -0.06 0.49 -0.51 4.01 3.97 2x1wM1 MET 197 H -0.04 0.42 0.32 -0.55 8.47 8.62 2x1wM1 MET 197 HA 0.00 0.20 0.87 -0.75 4.52 4.84 2x1wM1 MET 197 HB2 0.08 0.09 0.11 -0.04 2.15 2.38 2x1wM1 MET 197 HB3 0.04 0.01 -0.08 -0.04 2.03 1.97 2x1wM1 MET 197 HG2 0.06 -0.07 -0.02 -0.04 2.63 2.56 2x1wM1 MET 197 HG3 0.09 -0.02 -0.14 -0.04 2.56 2.45 2x1wM1 MET 197 HE3 0.08 -0.02 -0.08 -0.04 2.10 2.05 2x1wM1 VAL 198 H 0.08 0.59 0.35 -0.55 8.24 8.71 2x1wM1 VAL 198 HA -0.14 0.33 1.03 -0.75 4.13 4.60 2x1wM1 VAL 198 HB -0.15 -0.03 0.01 -0.04 2.12 1.91 2x1wM1 VAL 198 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 2x1wM1 VAL 198 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2x1wM1 PHE 199 H -0.45 0.52 0.30 -0.55 8.34 8.16 2x1wM1 PHE 199 HA 0.13 0.09 0.46 -0.75 4.62 4.55 2x1wM1 PHE 199 HB2 0.03 0.06 -0.10 -0.04 3.15 3.11 2x1wM1 PHE 199 HB3 0.04 0.07 -0.15 -0.04 3.06 2.98 2x1wM1 PHE 199 HD2 -0.04 0.09 -0.38 -0.04 7.28 6.91 2x1wM1 PHE 199 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.10 2x1wM1 PHE 199 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.08 2x1wM1 CYS 200 H 0.20 0.14 0.13 -0.55 8.50 8.42 2x1wM1 CYS 200 HA -0.15 0.20 0.80 -0.75 4.58 4.68 2x1wM1 CYS 200 HB2 0.13 -0.04 0.10 -0.04 2.97 3.12 2x1wM1 CYS 200 HB3 -0.01 0.04 0.01 -0.04 2.97 2.97 2x1wM1 GLU 201 H -0.11 0.65 0.41 -0.55 8.60 9.00 2x1wM1 GLU 201 HA 0.04 0.16 0.84 -0.75 4.29 4.58 2x1wM1 GLU 201 HB2 0.20 0.06 -0.14 -0.04 2.09 2.17 2x1wM1 GLU 201 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 2x1wM1 GLU 201 HG2 0.00 -0.08 -0.16 -0.04 2.34 2.06 2x1wM1 GLU 201 HG3 0.05 0.09 0.13 -0.04 2.34 2.57 2x1wM1 ALA 202 H -0.03 0.33 0.29 -0.55 8.40 8.44 2x1wM1 ALA 202 HA -0.10 0.33 0.77 -0.75 4.34 4.59 2x1wM1 ALA 202 HB3 -0.13 0.01 -0.10 -0.04 1.41 1.15 2x1wM1 GLN 210 HA 0.06 -0.02 0.45 -0.75 4.36 4.09 2x1wM1 GLN 210 HB2 -0.16 0.10 0.02 -0.04 2.15 2.07 2x1wM1 GLN 210 HB3 -0.04 -0.11 0.10 -0.04 2.02 1.93 2x1wM1 GLN 210 HG2 -0.07 -0.07 0.07 -0.04 2.40 2.29 2x1wM1 GLN 210 HG3 -0.09 0.05 -0.02 -0.04 2.39 2.29 2x1wM1 GLN 210 HE21 -0.13 -0.02 -0.02 -0.04 6.97 6.76 2x1wM1 GLN 210 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.54 2x1wM1 SER 211 H 0.13 0.43 0.17 -0.55 8.46 8.64 2x1wM1 SER 211 HA 0.06 0.11 0.62 -0.75 4.49 4.53 2x1wM1 SER 211 HB2 0.20 -0.06 0.21 -0.04 3.95 4.25 2x1wM1 SER 211 HB3 0.16 -0.04 0.09 -0.04 3.93 4.10 2x1wM1 ILE 212 H 0.03 0.07 0.15 -0.55 8.25 7.95 2x1wM1 ILE 212 HA -0.09 0.07 0.65 -0.75 4.18 4.06 2x1wM1 ILE 212 HB -0.20 0.13 0.09 -0.04 1.89 1.86 2x1wM1 ILE 212 HG12 -0.12 -0.14 0.13 -0.04 1.49 1.33 2x1wM1 ILE 212 HG13 -0.79 0.09 -0.18 -0.04 1.21 0.29 2x1wM1 ILE 212 HG23 -0.06 -0.02 0.06 -0.04 0.93 0.86 2x1wM1 ILE 212 HD13 -0.27 0.02 0.03 -0.04 0.88 0.62 2x1wM1 MET 213 H -0.11 0.05 0.14 -0.55 8.47 8.00 2x1wM1 MET 213 HA 0.12 0.08 0.50 -0.75 4.52 4.47 2x1wM1 MET 213 HB2 -0.06 -0.00 0.04 -0.04 2.15 2.09 2x1wM1 MET 213 HB3 0.03 0.02 -0.02 -0.04 2.03 2.02 2x1wM1 MET 213 HG2 -0.12 -0.03 0.10 -0.04 2.63 2.53 2x1wM1 MET 213 HG3 -0.07 -0.03 0.00 -0.04 2.56 2.42 2x1wM1 MET 213 HE3 -0.35 -0.01 -0.04 -0.04 2.10 1.65 2x1wM1 TYR 214 H 0.26 0.67 0.38 -0.55 8.29 9.05 2x1wM1 TYR 214 HA -0.01 0.36 0.74 -0.75 4.56 4.89 2x1wM1 TYR 214 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.97 2x1wM1 TYR 214 HB3 -0.04 -0.05 -0.29 -0.04 2.98 2.56 2x1wM1 TYR 214 HD2 0.01 0.01 -0.12 -0.04 7.15 7.02 2x1wM1 TYR 214 HE2 0.04 -0.08 -0.03 -0.04 6.85 6.75 2x1wM1 ILE 215 H 0.01 0.95 0.28 -0.55 8.25 8.94 2x1wM1 ILE 215 HA 0.01 0.12 0.86 -0.75 4.18 4.42 2x1wM1 ILE 215 HB -0.03 -0.02 0.24 -0.04 1.89 2.04 2x1wM1 ILE 215 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2x1wM1 ILE 215 HG13 -0.02 0.12 0.04 -0.04 1.21 1.31 2x1wM1 ILE 215 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 2x1wM1 ILE 215 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 2x1wM1 VAL 216 H -0.01 0.66 0.36 -0.55 8.24 8.70 2x1wM1 VAL 216 HA -0.05 0.07 0.73 -0.75 4.13 4.11 2x1wM1 VAL 216 HB -0.05 0.28 0.06 -0.04 2.12 2.37 2x1wM1 VAL 216 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 2x1wM1 VAL 216 HG23 -0.07 -0.04 -0.26 -0.04 0.95 0.54 2x1wM1 VAL 217 H -0.03 0.48 0.26 -0.55 8.24 8.41 2x1wM1 VAL 217 HA 0.05 0.18 0.97 -0.75 4.13 4.56 2x1wM1 VAL 217 HB 0.09 -0.07 0.08 -0.04 2.12 2.19 2x1wM1 VAL 217 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.93 2x1wM1 VAL 217 HG23 -0.02 0.03 -0.34 -0.04 0.95 0.58 2x1wM1 VAL 218 H 0.05 0.21 0.10 -0.55 8.24 8.05 2x1wM1 VAL 218 HA 0.08 0.14 0.82 -0.75 4.13 4.41 2x1wM1 VAL 218 HB 0.06 -0.03 0.13 -0.04 2.12 2.24 2x1wM1 VAL 218 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2x1wM1 VAL 218 HG23 0.04 0.01 0.01 -0.04 0.95 0.98 2x1wM1 VAL 219 H 0.09 0.54 0.30 -0.55 8.24 8.61 2x1wM1 VAL 219 HA 0.07 0.30 1.13 -0.75 4.13 4.87 2x1wM1 VAL 219 HB 0.03 0.11 0.07 -0.04 2.12 2.29 2x1wM1 VAL 219 HG13 0.09 0.00 -0.21 -0.04 0.97 0.81 2x1wM1 VAL 219 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 2x1wM1 GLY 220 H 0.06 0.77 0.17 -0.55 8.43 8.88 2x1wM1 GLY 220 HA2 0.12 0.03 0.77 -0.51 4.01 4.43 2x1wM1 GLY 220 HA3 0.03 0.20 0.22 -0.51 4.01 3.94 2x1wM1 TYR 221 H -0.13 -0.18 0.17 -0.55 8.29 7.60 2x1wM1 TYR 221 HA -0.08 0.22 0.57 -0.75 4.56 4.52 2x1wM1 TYR 221 HB2 -0.07 -0.17 0.01 -0.04 3.06 2.79 2x1wM1 TYR 221 HB3 -0.06 0.16 -0.30 -0.04 2.98 2.75 2x1wM1 TYR 221 HD2 -0.04 -0.02 -0.19 -0.04 7.15 6.86 2x1wM1 TYR 221 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2x1wM1 ARG 222 H -0.50 -0.10 0.15 -0.55 8.46 7.45 2x1wM1 ARG 222 HA -0.51 0.09 0.34 -0.75 4.34 3.51 2x1wM1 ARG 222 HB2 -0.65 -0.01 0.12 -0.04 1.90 1.31 2x1wM1 ARG 222 HB3 -0.43 -0.06 0.17 -0.04 1.80 1.45 2x1wM1 ARG 222 HG2 -0.37 0.00 -0.24 -0.04 1.67 1.03 2x1wM1 ARG 222 HG3 -0.26 0.06 -0.04 -0.04 1.67 1.40 2x1wM1 ARG 222 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2x1wM1 ARG 222 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 2x1wM1 ILE 223 H -0.21 0.19 0.19 -0.55 8.25 7.87 2x1wM1 ILE 223 HA -0.26 0.13 0.94 -0.75 4.18 4.23 2x1wM1 ILE 223 HB -0.10 -0.04 0.02 -0.04 1.89 1.73 2x1wM1 ILE 223 HG12 -0.16 0.01 -0.25 -0.04 1.49 1.05 2x1wM1 ILE 223 HG13 -0.14 0.12 -0.17 -0.04 1.21 0.97 2x1wM1 ILE 223 HG23 -0.06 -0.00 -0.30 -0.04 0.93 0.53 2x1wM1 ILE 223 HD13 -0.15 -0.03 -0.22 -0.04 0.88 0.44 2x1wM1 TYR 224 H -0.21 0.61 0.35 -0.55 8.29 8.50 2x1wM1 TYR 224 HA -0.03 0.05 0.48 -0.75 4.56 4.31 2x1wM1 TYR 224 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 2x1wM1 TYR 224 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 2x1wM1 TYR 224 HD2 -0.01 0.02 -0.20 -0.04 7.15 6.91 2x1wM1 TYR 224 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 2x1wM1 ASP 225 H 0.13 0.22 0.25 -0.55 8.40 8.45 2x1wM1 ASP 225 HA 0.05 0.19 0.54 -0.75 4.63 4.65 2x1wM1 ASP 225 HB2 0.04 0.02 0.06 -0.04 2.71 2.80 2x1wM1 ASP 225 HB3 0.06 0.10 -0.07 -0.04 2.70 2.74 2x1wM1 VAL 226 H 0.03 0.27 0.10 -0.55 8.24 8.09 2x1wM1 VAL 226 HA 0.06 0.34 0.87 -0.75 4.13 4.65 2x1wM1 VAL 226 HB -0.01 -0.03 -0.16 -0.04 2.12 1.88 2x1wM1 VAL 226 HG13 0.00 0.01 -0.28 -0.04 0.97 0.66 2x1wM1 VAL 226 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.71 2x1wM1 VAL 227 H 0.06 0.59 0.23 -0.55 8.24 8.57 2x1wM1 VAL 227 HA 0.04 0.15 0.99 -0.75 4.13 4.55 2x1wM1 VAL 227 HB 0.06 -0.00 0.02 -0.04 2.12 2.15 2x1wM1 VAL 227 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 2x1wM1 VAL 227 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.66 2x1wM1 LEU 228 H 0.05 0.14 0.18 -0.55 8.37 8.20 2x1wM1 LEU 228 HA 0.08 0.36 0.98 -0.75 4.35 5.02 2x1wM1 LEU 228 HB2 0.08 -0.03 0.10 -0.04 1.64 1.75 2x1wM1 LEU 228 HB3 0.10 0.18 -0.09 -0.04 1.64 1.79 2x1wM1 LEU 228 HG 0.01 -0.11 -0.19 -0.04 1.64 1.31 2x1wM1 LEU 228 HD13 0.10 0.03 -0.23 -0.04 0.93 0.79 2x1wM1 LEU 228 HD23 0.10 0.02 -0.14 -0.04 0.89 0.83 2x1wM1 SER 229 H 0.08 0.65 0.26 -0.55 8.46 8.90 2x1wM1 SER 229 HA 0.05 -0.05 0.55 -0.75 4.49 4.29 2x1wM1 SER 229 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 2x1wM1 SER 229 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 2x1wM1 PRO 230 HA 0.01 0.06 0.39 -0.51 4.44 4.39 2x1wM1 PRO 230 HB2 -0.03 -0.02 -0.09 -0.04 2.28 2.09 2x1wM1 PRO 230 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2x1wM1 PRO 230 HG2 -0.04 0.02 0.11 -0.04 2.03 2.07 2x1wM1 PRO 230 HG3 -0.03 0.03 0.11 -0.04 2.03 2.11 2x1wM1 PRO 230 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 2x1wM1 PRO 230 HD3 -0.02 0.27 0.65 -0.04 3.65 4.51 2x1wM1 SER 231 H 0.06 0.11 0.18 -0.55 8.46 8.26 2x1wM1 SER 231 HA 0.11 0.19 0.59 -0.75 4.49 4.62 2x1wM1 SER 231 HB2 0.15 -0.03 0.19 -0.04 3.95 4.23 2x1wM1 SER 231 HB3 0.12 0.30 0.17 -0.04 3.93 4.48 2x1wM1 HIS 232 H -0.06 0.16 0.04 -0.55 8.41 8.01 2x1wM1 HIS 232 HA 0.07 0.06 0.59 -0.75 4.63 4.59 2x1wM1 HIS 232 HB2 0.05 -0.04 0.14 -0.04 3.26 3.37 2x1wM1 HIS 232 HB3 0.05 0.30 -0.14 -0.04 3.20 3.36 2x1wM1 HIS 232 HD2 0.03 0.01 -0.13 -0.04 6.97 6.83 2x1wM1 HIS 232 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2x1wM1 GLY 233 H 0.13 0.20 0.20 -0.55 8.43 8.41 2x1wM1 GLY 233 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 2x1wM1 GLY 233 HA3 -0.05 0.11 0.55 -0.51 4.01 4.10 2x1wM1 ILE 234 H 0.02 0.02 -0.25 -0.55 8.25 7.49 2x1wM1 ILE 234 HA -0.03 0.05 0.33 -0.75 4.18 3.77 2x1wM1 ILE 234 HB -0.04 0.04 0.09 -0.04 1.89 1.95 2x1wM1 ILE 234 HG12 -0.05 0.02 -0.11 -0.04 1.49 1.31 2x1wM1 ILE 234 HG13 -0.02 -0.15 -0.22 -0.04 1.21 0.78 2x1wM1 ILE 234 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.66 2x1wM1 ILE 234 HD13 -0.05 0.05 -0.18 -0.04 0.88 0.67 2x1wM1 GLU 235 H -0.01 0.19 0.19 -0.55 8.60 8.43 2x1wM1 GLU 235 HA 0.03 0.24 0.89 -0.75 4.29 4.70 2x1wM1 GLU 235 HB2 0.06 0.11 -0.19 -0.04 2.09 2.04 2x1wM1 GLU 235 HB3 0.08 -0.04 0.10 -0.04 1.99 2.09 2x1wM1 GLU 235 HG2 0.30 -0.02 -0.18 -0.04 2.34 2.40 2x1wM1 GLU 235 HG3 0.15 -0.01 -0.03 -0.04 2.34 2.41 2x1wM1 LEU 236 H -0.07 0.61 0.29 -0.55 8.37 8.66 2x1wM1 LEU 236 HA -0.08 0.17 0.99 -0.75 4.35 4.68 2x1wM1 LEU 236 HB2 -0.13 -0.02 -0.10 -0.04 1.64 1.34 2x1wM1 LEU 236 HB3 -0.10 0.01 -0.01 -0.04 1.64 1.49 2x1wM1 LEU 236 HG -0.09 0.02 -0.20 -0.04 1.64 1.33 2x1wM1 LEU 236 HD13 -0.13 0.01 -0.20 -0.04 0.93 0.57 2x1wM1 LEU 236 HD23 -0.08 0.03 -0.28 -0.04 0.89 0.52 2x1wM1 SER 237 H -0.14 0.13 0.15 -0.55 8.46 8.05 2x1wM1 SER 237 HA -0.60 0.17 0.87 -0.75 4.49 4.17 2x1wM1 SER 237 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.88 2x1wM1 SER 237 HB3 -0.06 0.07 0.08 -0.04 3.93 3.98 2x1wM1 VAL 238 H -0.12 0.30 0.20 -0.55 8.24 8.07 2x1wM1 VAL 238 HA -0.06 0.03 0.28 -0.75 4.13 3.62 2x1wM1 VAL 238 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 2x1wM1 VAL 238 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 2x1wM1 VAL 238 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.90 2x1wM1 GLY 239 H -0.04 0.48 0.23 -0.55 8.43 8.56 2x1wM1 GLY 239 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2x1wM1 GLY 239 HA3 -0.02 0.13 0.63 -0.51 4.01 4.24 2x1wM1 GLU 240 H -0.06 0.51 -0.11 -0.55 8.60 8.39 2x1wM1 GLU 240 HA -0.05 0.11 0.68 -0.75 4.29 4.28 2x1wM1 GLU 240 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.03 2x1wM1 GLU 240 HB3 -0.08 0.05 0.12 -0.04 1.99 2.04 2x1wM1 GLU 240 HG2 -0.06 0.12 -0.16 -0.04 2.34 2.20 2x1wM1 GLU 240 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 2x1wM1 LYS 241 H -0.05 0.14 0.19 -0.55 8.42 8.14 2x1wM1 LYS 241 HA -0.09 0.04 0.63 -0.75 4.32 4.15 2x1wM1 LYS 241 HB2 -0.05 0.00 0.13 -0.04 1.87 1.90 2x1wM1 LYS 241 HB3 -0.06 -0.02 0.18 -0.04 1.79 1.85 2x1wM1 LYS 241 HG2 -0.08 0.03 -0.41 -0.04 1.46 0.96 2x1wM1 LYS 241 HG3 -0.08 0.03 -0.08 -0.04 1.46 1.28 2x1wM1 LYS 241 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2x1wM1 LYS 241 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.51 2x1wM1 LYS 241 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 2x1wM1 LYS 241 HE3 -0.07 0.03 -0.13 -0.04 2.99 2.78 2x1wM1 LEU 242 H -0.13 0.47 0.35 -0.55 8.37 8.51 2x1wM1 LEU 242 HA -0.13 0.13 0.83 -0.75 4.35 4.43 2x1wM1 LEU 242 HB2 -0.17 0.01 -0.00 -0.04 1.64 1.43 2x1wM1 LEU 242 HB3 -0.20 -0.05 0.16 -0.04 1.64 1.51 2x1wM1 LEU 242 HG -0.26 -0.01 -0.40 -0.04 1.64 0.93 2x1wM1 LEU 242 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.56 2x1wM1 LEU 242 HD23 -0.48 0.00 -0.14 -0.04 0.89 0.24 2x1wM1 VAL 243 H -0.11 0.22 0.15 -0.55 8.24 7.95 2x1wM1 VAL 243 HA -0.13 0.35 1.04 -0.75 4.13 4.62 2x1wM1 VAL 243 HB -0.06 -0.04 0.12 -0.04 2.12 2.10 2x1wM1 VAL 243 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 2x1wM1 VAL 243 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.57 2x1wM1 LEU 244 H -0.14 0.75 0.24 -0.55 8.37 8.67 2x1wM1 LEU 244 HA -0.00 0.24 1.00 -0.75 4.35 4.83 2x1wM1 LEU 244 HB2 -0.16 -0.03 -0.00 -0.04 1.64 1.40 2x1wM1 LEU 244 HB3 0.18 -0.04 -0.08 -0.04 1.64 1.67 2x1wM1 LEU 244 HG -0.12 -0.04 -0.19 -0.04 1.64 1.25 2x1wM1 LEU 244 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.85 2x1wM1 LEU 244 HD23 0.10 0.03 -0.13 -0.04 0.89 0.84 2x1wM1 ASN 245 H 0.06 0.73 0.32 -0.55 8.53 9.09 2x1wM1 ASN 245 HA 0.09 0.15 0.97 -0.75 4.76 5.22 2x1wM1 ASN 245 HB2 0.05 0.14 0.25 -0.04 2.88 3.27 2x1wM1 ASN 245 HB3 0.05 -0.04 -0.05 -0.04 2.79 2.71 2x1wM1 ASN 245 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 2x1wM1 ASN 245 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 2x1wM1 CYS 246 H 0.14 0.78 0.36 -0.55 8.50 9.23 2x1wM1 CYS 246 HA 0.07 0.25 0.93 -0.75 4.58 5.08 2x1wM1 CYS 246 HB2 -0.06 -0.00 -0.07 -0.04 2.97 2.79 2x1wM1 CYS 246 HB3 -0.04 -0.03 0.17 -0.04 2.97 3.03 2x1wM1 THR 247 H 0.08 0.64 0.23 -0.55 8.28 8.67 2x1wM1 THR 247 HA 0.15 0.38 1.11 -0.75 4.39 5.27 2x1wM1 THR 247 HB 0.08 -0.00 0.09 -0.04 4.32 4.45 2x1wM1 THR 247 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.06 2x1wM1 ALA 248 H 0.32 0.73 0.36 -0.55 8.40 9.26 2x1wM1 ALA 248 HA 0.13 0.33 1.12 -0.75 4.34 5.16 2x1wM1 ALA 248 HB3 0.14 -0.02 -0.03 -0.04 1.41 1.45 2x1wM1 ARG 249 H 0.11 0.50 0.30 -0.55 8.46 8.81 2x1wM1 ARG 249 HA 0.15 0.38 1.19 -0.75 4.34 5.30 2x1wM1 ARG 249 HB2 0.16 -0.13 0.17 -0.04 1.90 2.06 2x1wM1 ARG 249 HB3 0.19 0.04 0.06 -0.04 1.80 2.05 2x1wM1 ARG 249 HG2 0.09 0.08 -0.04 -0.04 1.67 1.76 2x1wM1 ARG 249 HG3 0.10 -0.05 -0.23 -0.04 1.67 1.46 2x1wM1 ARG 249 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 2x1wM1 ARG 249 HD3 0.06 0.00 -0.09 -0.04 3.22 3.15 2x1wM1 THR 250 H 0.11 0.63 0.37 -0.55 8.28 8.84 2x1wM1 THR 250 HA -0.37 0.02 1.10 -0.75 4.39 4.39 2x1wM1 THR 250 HB -0.12 0.09 -0.02 -0.04 4.32 4.23 2x1wM1 THR 250 HG23 0.01 -0.01 -0.44 -0.04 1.22 0.74 2x1wM1 GLU 251 H -0.44 0.51 0.25 -0.55 8.60 8.37 2x1wM1 GLU 251 HA 0.03 0.22 0.72 -0.75 4.29 4.51 2x1wM1 GLU 251 HB2 -0.02 -0.02 0.22 -0.04 2.09 2.23 2x1wM1 GLU 251 HB3 -0.23 -0.03 0.17 -0.04 1.99 1.86 2x1wM1 GLU 251 HG2 -0.25 0.05 0.14 -0.04 2.34 2.23 2x1wM1 GLU 251 HG3 -0.08 0.32 -0.20 -0.04 2.34 2.34 2x1wM1 LEU 252 H 0.03 0.12 0.15 -0.55 8.37 8.12 2x1wM1 LEU 252 HA 0.04 0.11 0.33 -0.75 4.35 4.08 2x1wM1 LEU 252 HB2 0.04 -0.02 0.04 -0.04 1.64 1.65 2x1wM1 LEU 252 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 2x1wM1 LEU 252 HG 0.05 0.17 -0.02 -0.04 1.64 1.80 2x1wM1 LEU 252 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2x1wM1 LEU 252 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 2x1wM1 ASN 253 H 0.05 0.15 0.11 -0.55 8.53 8.30 2x1wM1 ASN 253 HA 0.06 0.08 0.29 -0.75 4.76 4.44 2x1wM1 ASN 253 HB2 0.05 0.06 -0.22 -0.04 2.88 2.74 2x1wM1 ASN 253 HB3 0.06 0.24 0.07 -0.04 2.79 3.12 2x1wM1 ASN 253 HD21 0.05 0.02 -0.14 -0.04 7.03 6.93 2x1wM1 ASN 253 HD22 0.05 -0.00 -0.35 -0.04 7.74 7.40 2x1wM1 VAL 254 H 0.09 0.11 -0.29 -0.55 8.24 7.60 2x1wM1 VAL 254 HA 0.02 0.26 0.83 -0.75 4.13 4.48 2x1wM1 VAL 254 HB 0.07 0.15 -0.14 -0.04 2.12 2.16 2x1wM1 VAL 254 HG13 -0.10 -0.01 -0.42 -0.04 0.97 0.40 2x1wM1 VAL 254 HG23 -0.05 0.05 -0.55 -0.04 0.95 0.36 2x1wM1 GLY 255 H -0.04 0.31 0.17 -0.55 8.43 8.33 2x1wM1 GLY 255 HA2 -0.02 0.12 0.78 -0.51 4.01 4.38 2x1wM1 GLY 255 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 2x1wM1 ILE 256 H -0.56 0.16 0.06 -0.55 8.25 7.36 2x1wM1 ILE 256 HA -0.44 0.44 1.06 -0.75 4.18 4.48 2x1wM1 ILE 256 HB -1.44 -0.04 -0.01 -0.04 1.89 0.36 2x1wM1 ILE 256 HG12 -1.00 -0.04 -0.52 -0.04 1.49 -0.12 2x1wM1 ILE 256 HG13 -0.84 -0.02 -0.25 -0.04 1.21 0.06 2x1wM1 ILE 256 HG23 -1.09 -0.04 -0.34 -0.04 0.93 -0.58 2x1wM1 ILE 256 HD13 -0.37 0.03 -0.36 -0.04 0.88 0.14 2x1wM1 ASP 257 H -0.30 0.76 0.33 -0.55 8.40 8.65 2x1wM1 ASP 257 HA -0.09 0.15 0.92 -0.75 4.63 4.85 2x1wM1 ASP 257 HB2 -0.11 0.04 0.04 -0.04 2.71 2.64 2x1wM1 ASP 257 HB3 -0.10 -0.06 0.02 -0.04 2.70 2.53 2x1wM1 PHE 258 H 0.17 0.15 0.10 -0.55 8.34 8.20 2x1wM1 PHE 258 HA -0.07 0.38 1.02 -0.75 4.62 5.19 2x1wM1 PHE 258 HB2 0.13 -0.05 0.07 -0.04 3.15 3.26 2x1wM1 PHE 258 HB3 0.06 0.00 -0.06 -0.04 3.06 3.02 2x1wM1 PHE 258 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.10 2x1wM1 PHE 258 HE2 0.06 -0.00 -0.26 -0.04 7.38 7.14 2x1wM1 PHE 258 HZ 0.14 -0.01 -0.32 -0.04 7.32 7.09 2x1wM1 ASN 259 H -0.00 0.61 0.32 -0.55 8.53 8.91 2x1wM1 ASN 259 HA 0.19 0.12 0.71 -0.75 4.76 5.01 2x1wM1 ASN 259 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.79 2x1wM1 ASN 259 HB3 0.03 0.05 -0.03 -0.04 2.79 2.79 2x1wM1 ASN 259 HD21 -0.00 -0.01 -0.21 -0.04 7.03 6.76 2x1wM1 ASN 259 HD22 -0.03 -0.02 -0.29 -0.04 7.74 7.36 2x1wM1 TRP 260 H 0.35 0.16 0.14 -0.55 7.97 8.07 2x1wM1 TRP 260 HA 0.06 0.40 1.10 -0.75 4.62 5.42 2x1wM1 TRP 260 HB2 0.18 -0.04 0.00 -0.04 3.23 3.33 2x1wM1 TRP 260 HB3 0.22 0.06 -0.06 -0.04 3.23 3.41 2x1wM1 TRP 260 HD1 0.11 -0.02 -0.21 -0.04 7.22 7.07 2x1wM1 TRP 260 HE1 -0.05 -0.05 -0.20 -0.04 10.20 9.86 2x1wM1 TRP 260 HE3 0.25 0.08 -0.20 -0.04 7.59 7.68 2x1wM1 TRP 260 HZ2 -0.07 0.13 -0.17 -0.04 7.44 7.29 2x1wM1 TRP 260 HZ3 0.15 0.00 -0.23 -0.04 7.13 7.01 2x1wM1 TRP 260 HH2 0.02 0.02 -0.31 -0.04 7.19 6.88 2x1wM1 GLU 261 H 0.17 0.59 0.41 -0.55 8.60 9.22 2x1wM1 GLU 261 HA -0.34 0.15 0.68 -0.75 4.29 4.02 2x1wM1 GLU 261 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 2x1wM1 GLU 261 HB3 -0.09 0.02 0.04 -0.04 1.99 1.92 2x1wM1 GLU 261 HG2 -0.09 0.08 0.01 -0.04 2.34 2.29 2x1wM1 GLU 261 HG3 -0.04 -0.02 -0.37 -0.04 2.34 1.88 2x1wM1 TYR 262 H -0.50 0.30 0.17 -0.55 8.29 7.71 2x1wM1 TYR 262 HA -0.39 0.31 0.63 -0.75 4.56 4.35 2x1wM1 TYR 262 HB2 -0.58 0.12 0.01 -0.04 3.06 2.57 2x1wM1 TYR 262 HB3 -0.52 -0.01 -0.02 -0.04 2.98 2.40 2x1wM1 TYR 262 HD2 0.03 0.18 -0.32 -0.04 7.15 7.00 2x1wM1 TYR 262 HE2 0.00 -0.04 -0.12 -0.04 6.85 6.66 2x1wM1 PRO 263 HA -0.00 -0.04 0.47 -0.51 4.44 4.35 2x1wM1 PRO 263 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.30 2x1wM1 PRO 263 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2x1wM1 PRO 263 HG2 -0.08 0.18 -0.51 -0.04 2.03 1.58 2x1wM1 PRO 263 HG3 -0.07 -0.13 0.00 -0.04 2.03 1.79 2x1wM1 PRO 263 HD2 -0.70 0.10 0.04 -0.04 3.68 3.08 2x1wM1 PRO 263 HD3 -0.45 0.26 -0.00 -0.04 3.65 3.42 2x1wM1 SER 264 H 0.03 0.05 0.09 -0.55 8.46 8.08 2x1wM1 SER 264 HA 0.09 0.14 0.04 -0.75 4.49 4.01 2x1wM1 SER 264 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 2x1wM1 SER 264 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2x1wM1 HIS 269 HA -0.06 -0.02 0.12 -0.75 4.63 3.92 2x1wM1 HIS 269 HB2 -0.06 -0.01 0.15 -0.04 3.26 3.30 2x1wM1 HIS 269 HB3 -0.04 -0.02 0.08 -0.04 3.20 3.18 2x1wM1 HIS 269 HD2 -0.05 0.18 -0.03 -0.04 6.97 7.03 2x1wM1 HIS 269 HE1 -0.05 0.01 0.05 -0.04 7.75 7.71 2x1wM1 LYS 270 H -0.06 0.23 0.09 -0.55 8.42 8.13 2x1wM1 LYS 270 HA -0.28 0.22 0.85 -0.75 4.32 4.36 2x1wM1 LYS 270 HB2 -0.31 -0.02 0.08 -0.04 1.87 1.58 2x1wM1 LYS 270 HB3 -0.45 -0.04 -0.09 -0.04 1.79 1.17 2x1wM1 LYS 270 HG2 -0.41 -0.03 -0.18 -0.04 1.46 0.80 2x1wM1 LYS 270 HG3 -0.28 0.00 -0.27 -0.04 1.46 0.88 2x1wM1 LYS 270 HD2 -0.95 -0.03 -0.10 -0.04 1.69 0.57 2x1wM1 LYS 270 HD3 -1.44 -0.03 -0.15 -0.04 1.68 0.02 2x1wM1 LYS 270 HE2 -0.07 -0.03 -0.64 -0.04 2.99 2.21 2x1wM1 LYS 270 HE3 -0.15 0.16 -0.11 -0.04 2.99 2.85 2x1wM1 LYS 271 H -0.19 0.73 0.35 -0.55 8.42 8.76 2x1wM1 LYS 271 HA -0.09 0.13 0.96 -0.75 4.32 4.57 2x1wM1 LYS 271 HB2 -0.07 -0.00 -0.02 -0.04 1.87 1.74 2x1wM1 LYS 271 HB3 -0.11 -0.00 0.13 -0.04 1.79 1.77 2x1wM1 LYS 271 HG2 -0.07 0.13 -0.25 -0.04 1.46 1.22 2x1wM1 LYS 271 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 2x1wM1 LYS 271 HD2 -0.07 -0.03 -0.13 -0.04 1.69 1.42 2x1wM1 LYS 271 HD3 -0.04 -0.00 -0.08 -0.04 1.68 1.51 2x1wM1 LYS 271 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.88 2x1wM1 LYS 271 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2x1wM1 LEU 272 H -0.07 0.17 0.19 -0.55 8.37 8.12 2x1wM1 LEU 272 HA -0.18 0.36 1.00 -0.75 4.35 4.77 2x1wM1 LEU 272 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 2x1wM1 LEU 272 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.51 2x1wM1 LEU 272 HG -0.20 -0.02 -0.32 -0.04 1.64 1.06 2x1wM1 LEU 272 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 2x1wM1 LEU 272 HD23 -0.73 0.02 -0.17 -0.04 0.89 -0.03 2x1wM1 VAL 273 H -0.06 0.26 0.11 -0.55 8.24 8.01 2x1wM1 VAL 273 HA 0.00 0.12 0.79 -0.75 4.13 4.29 2x1wM1 VAL 273 HB -0.03 -0.02 0.12 -0.04 2.12 2.14 2x1wM1 VAL 273 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.82 2x1wM1 VAL 273 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.60 2x1wM1 ASN 274 H 0.05 0.16 0.15 -0.55 8.53 8.34 2x1wM1 ASN 274 HA 0.01 0.27 1.07 -0.75 4.76 5.35 2x1wM1 ASN 274 HB2 0.13 -0.01 0.13 -0.04 2.88 3.09 2x1wM1 ASN 274 HB3 0.22 0.06 0.12 -0.04 2.79 3.14 2x1wM1 ASN 274 HD21 0.32 0.01 0.02 -0.04 7.03 7.34 2x1wM1 ASN 274 HD22 0.33 0.04 0.05 -0.04 7.74 8.12 2x1wM1 ARG 275 H 0.11 0.69 0.45 -0.55 8.46 9.16 2x1wM1 ARG 275 HA 0.11 0.05 0.42 -0.75 4.34 4.16 2x1wM1 ARG 275 HB2 0.04 -0.05 0.20 -0.04 1.90 2.05 2x1wM1 ARG 275 HB3 0.04 0.17 -0.05 -0.04 1.80 1.92 2x1wM1 ARG 275 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.48 2x1wM1 ARG 275 HG3 0.03 0.04 -0.28 -0.04 1.67 1.42 2x1wM1 ARG 275 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 2x1wM1 ARG 275 HD3 0.01 0.01 -0.15 -0.04 3.22 3.06 2x1wM1 ASP 276 H 0.05 0.14 0.21 -0.55 8.40 8.25 2x1wM1 ASP 276 HA -0.08 0.17 0.98 -0.75 4.63 4.93 2x1wM1 ASP 276 HB2 -0.00 -0.05 0.16 -0.04 2.71 2.78 2x1wM1 ASP 276 HB3 -0.10 0.06 -0.01 -0.04 2.70 2.60 2x1wM1 LEU 277 H -0.14 0.73 0.39 -0.55 8.37 8.80 2x1wM1 LEU 277 HA -0.03 0.10 0.94 -0.75 4.35 4.61 2x1wM1 LEU 277 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 2x1wM1 LEU 277 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 2x1wM1 LEU 277 HG 0.02 -0.03 -0.28 -0.04 1.64 1.31 2x1wM1 LEU 277 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 2x1wM1 LEU 277 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 2x1wM1 LYS 278 H -0.02 0.09 0.12 -0.55 8.42 8.05 2x1wM1 LYS 278 HA -0.04 0.11 0.56 -0.75 4.32 4.21 2x1wM1 LYS 278 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 2x1wM1 LYS 278 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 2x1wM1 LYS 278 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2x1wM1 LYS 278 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 2x1wM1 LYS 278 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2x1wM1 LYS 278 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 2x1wM1 LYS 278 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2x1wM1 LYS 278 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2x1wM1 THR 279 H -0.02 0.21 0.09 -0.55 8.28 8.02 2x1wM1 THR 279 HA -0.01 0.21 0.65 -0.75 4.39 4.49 2x1wM1 THR 279 HB 0.00 0.01 0.06 -0.04 4.32 4.35 2x1wM1 THR 279 HG23 -0.02 0.04 -0.33 -0.04 1.22 0.87 2x1wM1 SER 283 HA 0.01 -0.04 0.30 -0.75 4.49 4.00 2x1wM1 SER 283 HB2 0.01 -0.02 -0.46 -0.04 3.95 3.43 2x1wM1 SER 283 HB3 0.01 0.02 0.90 -0.04 3.93 4.82 2x1wM1 GLU 284 H 0.02 0.19 0.07 -0.55 8.60 8.33 2x1wM1 GLU 284 HA 0.04 0.13 0.58 -0.75 4.29 4.28 2x1wM1 GLU 284 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 2x1wM1 GLU 284 HB3 0.06 -0.06 0.23 -0.04 1.99 2.18 2x1wM1 GLU 284 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2x1wM1 GLU 284 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2x1wM1 MET 285 H 0.05 0.17 -0.99 -0.55 8.47 7.15 2x1wM1 MET 285 HA 0.13 0.28 0.90 -0.75 4.52 5.08 2x1wM1 MET 285 HB2 0.07 -0.04 -0.14 -0.04 2.15 1.99 2x1wM1 MET 285 HB3 0.14 0.08 0.06 -0.04 2.03 2.27 2x1wM1 MET 285 HG2 0.29 0.04 -0.26 -0.04 2.63 2.65 2x1wM1 MET 285 HG3 0.07 -0.11 -0.20 -0.04 2.56 2.27 2x1wM1 MET 285 HE3 0.05 0.01 -0.09 -0.04 2.10 2.03 2x1wM1 LYS 286 H 0.07 0.68 0.29 -0.55 8.42 8.91 2x1wM1 LYS 286 HA -0.06 0.17 0.69 -0.75 4.32 4.37 2x1wM1 LYS 286 HB2 0.12 -0.01 -0.03 -0.04 1.87 1.91 2x1wM1 LYS 286 HB3 -0.26 -0.00 0.03 -0.04 1.79 1.52 2x1wM1 LYS 286 HG2 0.00 0.10 -0.24 -0.04 1.46 1.29 2x1wM1 LYS 286 HG3 0.06 0.06 -0.17 -0.04 1.46 1.37 2x1wM1 LYS 286 HD2 -0.08 0.02 0.04 -0.04 1.69 1.63 2x1wM1 LYS 286 HD3 0.03 -0.09 0.02 -0.04 1.68 1.60 2x1wM1 LYS 286 HE2 0.19 -0.17 0.06 -0.04 2.99 3.03 2x1wM1 LYS 286 HE3 0.21 -0.02 -0.01 -0.04 2.99 3.13 2x1wM1 LYS 287 H -0.23 0.32 0.15 -0.55 8.42 8.10 2x1wM1 LYS 287 HA 0.05 0.28 1.08 -0.75 4.32 4.98 2x1wM1 LYS 287 HB2 -0.00 -0.03 -0.20 -0.04 1.87 1.60 2x1wM1 LYS 287 HB3 -0.05 0.05 0.04 -0.04 1.79 1.79 2x1wM1 LYS 287 HG2 0.03 -0.05 -0.15 -0.04 1.46 1.26 2x1wM1 LYS 287 HG3 0.07 0.07 -0.03 -0.04 1.46 1.53 2x1wM1 LYS 287 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 2x1wM1 LYS 287 HD3 0.05 -0.01 -0.10 -0.04 1.68 1.57 2x1wM1 LYS 287 HE2 0.01 0.08 -0.10 -0.04 2.99 2.94 2x1wM1 LYS 287 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 2x1wM1 PHE 288 H 0.30 0.76 0.38 -0.55 8.34 9.22 2x1wM1 PHE 288 HA 0.13 0.19 1.18 -0.75 4.62 5.37 2x1wM1 PHE 288 HB2 0.24 -0.05 0.10 -0.04 3.15 3.40 2x1wM1 PHE 288 HB3 0.44 0.04 0.00 -0.04 3.06 3.50 2x1wM1 PHE 288 HD2 0.09 0.06 -0.12 -0.04 7.28 7.27 2x1wM1 PHE 288 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 2x1wM1 PHE 288 HZ 0.01 0.30 -0.01 -0.04 7.32 7.58 2x1wM1 LEU 289 H 0.22 0.68 0.39 -0.55 8.37 9.11 2x1wM1 LEU 289 HA 0.06 0.32 1.14 -0.75 4.35 5.11 2x1wM1 LEU 289 HB2 0.05 -0.03 -0.14 -0.04 1.64 1.48 2x1wM1 LEU 289 HB3 0.04 0.00 0.03 -0.04 1.64 1.67 2x1wM1 LEU 289 HG -0.01 -0.00 -0.34 -0.04 1.64 1.25 2x1wM1 LEU 289 HD13 0.03 0.04 -0.11 -0.04 0.93 0.84 2x1wM1 LEU 289 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.73 2x1wM1 SER 290 H -0.24 0.72 0.35 -0.55 8.46 8.75 2x1wM1 SER 290 HA -0.16 0.19 0.81 -0.75 4.49 4.57 2x1wM1 SER 290 HB2 -1.75 -0.01 -0.04 -0.04 3.95 2.11 2x1wM1 SER 290 HB3 -0.58 -0.01 0.11 -0.04 3.93 3.41 2x1wM1 THR 291 H -0.03 0.49 0.17 -0.55 8.28 8.36 2x1wM1 THR 291 HA 0.01 0.32 1.14 -0.75 4.39 5.10 2x1wM1 THR 291 HB -0.05 0.01 0.14 -0.04 4.32 4.38 2x1wM1 THR 291 HG23 -0.07 -0.00 -0.26 -0.04 1.22 0.85 2x1wM1 LEU 292 H -0.24 0.69 0.34 -0.55 8.37 8.61 2x1wM1 LEU 292 HA -0.48 0.24 0.85 -0.75 4.35 4.20 2x1wM1 LEU 292 HB2 -1.84 -0.03 -0.02 -0.04 1.64 -0.29 2x1wM1 LEU 292 HB3 -0.71 -0.03 0.11 -0.04 1.64 0.97 2x1wM1 LEU 292 HG -0.41 -0.03 -0.36 -0.04 1.64 0.80 2x1wM1 LEU 292 HD13 -0.56 0.02 -0.13 -0.04 0.93 0.22 2x1wM1 LEU 292 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.39 2x1wM1 THR 293 H -0.28 0.51 0.30 -0.55 8.28 8.26 2x1wM1 THR 293 HA -0.19 0.35 1.05 -0.75 4.39 4.85 2x1wM1 THR 293 HB -0.14 -0.03 0.10 -0.04 4.32 4.21 2x1wM1 THR 293 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.84 2x1wM1 ILE 294 H -0.20 0.54 0.24 -0.55 8.25 8.28 2x1wM1 ILE 294 HA -0.31 0.40 0.99 -0.75 4.18 4.52 2x1wM1 ILE 294 HB -0.23 -0.13 0.12 -0.04 1.89 1.60 2x1wM1 ILE 294 HG12 -0.38 0.09 -0.18 -0.04 1.49 0.99 2x1wM1 ILE 294 HG13 -0.27 -0.08 -0.32 -0.04 1.21 0.50 2x1wM1 ILE 294 HG23 -0.52 -0.00 -0.39 -0.04 0.93 -0.02 2x1wM1 ILE 294 HD13 -0.14 -0.00 -0.13 -0.04 0.88 0.56 2x1wM1 ASP 295 H -0.16 0.38 0.05 -0.55 8.40 8.12 2x1wM1 ASP 295 HA -0.08 -0.01 0.55 -0.75 4.63 4.34 2x1wM1 ASP 295 HB2 -0.07 0.01 0.06 -0.04 2.71 2.67 2x1wM1 ASP 295 HB3 -0.03 0.05 0.22 -0.04 2.70 2.89 2x1wM1 GLY 296 H -0.07 0.14 -0.04 -0.55 8.43 7.91 2x1wM1 GLY 296 HA2 -0.04 0.03 -0.11 -0.51 4.01 3.38 2x1wM1 GLY 296 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 2x1wM1 VAL 297 H -0.06 0.36 0.05 -0.55 8.24 8.04 2x1wM1 VAL 297 HA -0.01 0.18 0.40 -0.75 4.13 3.95 2x1wM1 VAL 297 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 2x1wM1 VAL 297 HG13 -0.13 0.05 -0.02 -0.04 0.97 0.84 2x1wM1 VAL 297 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.66 2x1wM1 THR 298 H 0.05 0.23 0.15 -0.55 8.28 8.16 2x1wM1 THR 298 HA 0.00 0.16 0.78 -0.75 4.39 4.58 2x1wM1 THR 298 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 2x1wM1 THR 298 HG23 0.03 0.06 -0.19 -0.04 1.22 1.08 2x1wM1 ARG 299 H 0.00 0.19 0.10 -0.55 8.46 8.20 2x1wM1 ARG 299 HA 0.00 0.09 0.29 -0.75 4.34 3.97 2x1wM1 ARG 299 HB2 0.01 -0.02 0.10 -0.04 1.90 1.96 2x1wM1 ARG 299 HB3 0.02 0.07 0.01 -0.04 1.80 1.87 2x1wM1 ARG 299 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 2x1wM1 ARG 299 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 2x1wM1 ARG 299 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2x1wM1 ARG 299 HD3 0.03 0.05 -0.00 -0.04 3.22 3.25 2x1wM1 SER 300 H 0.02 0.03 -0.33 -0.55 8.46 7.64 2x1wM1 SER 300 HA 0.03 0.08 0.26 -0.75 4.49 4.10 2x1wM1 SER 300 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 2x1wM1 SER 300 HB3 0.02 -0.08 0.05 -0.04 3.93 3.88 2x1wM1 ASP 301 H 0.03 0.39 -0.48 -0.55 8.40 7.80 2x1wM1 ASP 301 HA 0.07 0.16 0.42 -0.75 4.63 4.52 2x1wM1 ASP 301 HB2 0.02 0.03 -0.00 -0.04 2.71 2.72 2x1wM1 ASP 301 HB3 0.09 -0.01 0.01 -0.04 2.70 2.75 2x1wM1 GLN 302 H 0.01 0.42 -0.24 -0.55 8.47 8.11 2x1wM1 GLN 302 HA -0.09 0.15 0.57 -0.75 4.36 4.24 2x1wM1 GLN 302 HB2 -0.01 -0.16 0.21 -0.04 2.15 2.16 2x1wM1 GLN 302 HB3 0.02 0.06 0.18 -0.04 2.02 2.24 2x1wM1 GLN 302 HG2 0.03 -0.03 -0.14 -0.04 2.40 2.21 2x1wM1 GLN 302 HG3 -0.18 0.25 0.31 -0.04 2.39 2.73 2x1wM1 GLN 302 HE21 0.15 -0.03 0.03 -0.04 6.97 7.08 2x1wM1 GLN 302 HE22 0.21 -0.00 -0.01 -0.04 7.69 7.85 2x1wM1 GLY 303 H -0.48 0.47 0.41 -0.55 8.43 8.29 2x1wM1 GLY 303 HA2 -0.12 -0.05 0.30 -0.51 4.01 3.63 2x1wM1 GLY 303 HA3 -0.05 0.16 0.70 -0.51 4.01 4.31 2x1wM1 LEU 304 H 0.10 0.14 0.15 -0.55 8.37 8.21 2x1wM1 LEU 304 HA 0.26 0.14 0.77 -0.75 4.35 4.77 2x1wM1 LEU 304 HB2 0.28 -0.04 0.03 -0.04 1.64 1.87 2x1wM1 LEU 304 HB3 0.12 -0.00 0.08 -0.04 1.64 1.79 2x1wM1 LEU 304 HG 0.14 0.05 -0.34 -0.04 1.64 1.45 2x1wM1 LEU 304 HD13 0.21 0.01 -0.16 -0.04 0.93 0.96 2x1wM1 LEU 304 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 2x1wM1 TYR 305 H 0.36 0.54 0.38 -0.55 8.29 9.02 2x1wM1 TYR 305 HA 0.23 0.36 1.07 -0.75 4.56 5.47 2x1wM1 TYR 305 HB2 0.17 0.01 0.20 -0.04 3.06 3.40 2x1wM1 TYR 305 HB3 0.40 -0.02 -0.02 -0.04 2.98 3.30 2x1wM1 TYR 305 HD2 0.08 0.01 -0.10 -0.04 7.15 7.10 2x1wM1 TYR 305 HE2 -0.14 0.08 -0.06 -0.04 6.85 6.69 2x1wM1 THR 306 H 0.21 0.68 0.33 -0.55 8.28 8.96 2x1wM1 THR 306 HA 0.05 0.28 1.27 -0.75 4.39 5.24 2x1wM1 THR 306 HB 0.01 -0.07 0.09 -0.04 4.32 4.31 2x1wM1 THR 306 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.92 2x1wM1 CYS 307 H -0.23 0.58 0.31 -0.55 8.50 8.61 2x1wM1 CYS 307 HA -0.98 0.19 0.98 -0.75 4.58 4.02 2x1wM1 CYS 307 HB2 -2.15 0.01 -0.07 -0.04 2.97 0.72 2x1wM1 CYS 307 HB3 -0.52 -0.02 0.06 -0.04 2.97 2.45 2x1wM1 ALA 308 H -0.29 0.67 0.30 -0.55 8.40 8.54 2x1wM1 ALA 308 HA -0.12 0.21 1.12 -0.75 4.34 4.80 2x1wM1 ALA 308 HB3 -0.09 -0.00 -0.03 -0.04 1.41 1.24 2x1wM1 ALA 309 H -0.12 0.75 0.33 -0.55 8.40 8.81 2x1wM1 ALA 309 HA -0.43 0.25 0.99 -0.75 4.34 4.41 2x1wM1 ALA 309 HB3 -0.29 -0.01 -0.05 -0.04 1.41 1.02 2x1wM1 SER 310 H -0.31 0.67 0.31 -0.55 8.46 8.58 2x1wM1 SER 310 HA -0.14 0.33 1.19 -0.75 4.49 5.13 2x1wM1 SER 310 HB2 -0.13 0.05 0.12 -0.04 3.95 3.95 2x1wM1 SER 310 HB3 -0.10 -0.10 -0.00 -0.04 3.93 3.69 2x1wM1 SER 311 H -0.10 0.44 0.38 -0.55 8.46 8.63 2x1wM1 SER 311 HA -0.17 0.52 1.01 -0.75 4.49 5.10 2x1wM1 SER 311 HB2 -0.06 0.00 0.15 -0.04 3.95 3.99 2x1wM1 SER 311 HB3 -0.13 -0.00 -0.04 -0.04 3.93 3.72 2x1wM1 GLY 312 H -0.08 0.03 0.01 -0.55 8.43 7.85 2x1wM1 GLY 312 HA2 -0.07 0.04 0.33 -0.51 4.01 3.80 2x1wM1 GLY 312 HA3 -0.07 0.29 0.88 -0.51 4.01 4.60 2x1wM1 LEU 313 H -0.01 0.12 -0.11 -0.55 8.37 7.82 2x1wM1 LEU 313 HA -0.07 0.25 0.92 -0.75 4.35 4.71 2x1wM1 LEU 313 HB2 -0.10 -0.01 -0.03 -0.04 1.64 1.46 2x1wM1 LEU 313 HB3 -0.19 -0.01 0.12 -0.04 1.64 1.51 2x1wM1 LEU 313 HG -0.13 -0.01 -0.34 -0.04 1.64 1.12 2x1wM1 LEU 313 HD13 -0.34 -0.00 -0.08 -0.04 0.93 0.47 2x1wM1 LEU 313 HD23 -0.13 0.05 -0.01 -0.04 0.89 0.76 2x1wM1 MET 314 H -0.01 -0.03 0.14 -0.55 8.47 8.02 2x1wM1 MET 314 HA 0.01 0.16 0.76 -0.75 4.52 4.70 2x1wM1 MET 314 HB2 0.17 0.07 -0.27 -0.04 2.15 2.08 2x1wM1 MET 314 HB3 0.04 0.11 0.05 -0.04 2.03 2.19 2x1wM1 MET 314 HG2 -0.03 0.02 -0.20 -0.04 2.63 2.38 2x1wM1 MET 314 HG3 0.02 0.03 0.06 -0.04 2.56 2.63 2x1wM1 MET 314 HE3 -0.03 0.06 0.03 -0.04 2.10 2.12 2x1wM1 THR 315 H -0.03 0.27 0.16 -0.55 8.28 8.14 2x1wM1 THR 315 HA -0.08 0.47 1.13 -0.75 4.39 5.15 2x1wM1 THR 315 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 2x1wM1 THR 315 HG23 -0.07 0.00 -0.27 -0.04 1.22 0.85 2x1wM1 LYS 316 H -0.08 0.44 0.29 -0.55 8.42 8.52 2x1wM1 LYS 316 HA -0.03 0.17 0.90 -0.75 4.32 4.61 2x1wM1 LYS 316 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.74 2x1wM1 LYS 316 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2x1wM1 LYS 316 HG2 -0.02 0.02 0.06 -0.04 1.46 1.49 2x1wM1 LYS 316 HG3 -0.03 -0.09 -0.26 -0.04 1.46 1.04 2x1wM1 LYS 316 HD2 -0.03 0.05 -0.24 -0.04 1.69 1.43 2x1wM1 LYS 316 HD3 0.00 -0.11 -0.22 -0.04 1.68 1.32 2x1wM1 LYS 316 HE2 -0.00 -0.11 0.03 -0.04 2.99 2.87 2x1wM1 LYS 316 HE3 0.02 0.24 0.10 -0.04 2.99 3.31 2x1wM1 LYS 317 H -0.03 0.22 0.22 -0.55 8.42 8.28 2x1wM1 LYS 317 HA -0.07 0.22 0.96 -0.75 4.32 4.68 2x1wM1 LYS 317 HB2 -0.07 0.09 0.01 -0.04 1.87 1.85 2x1wM1 LYS 317 HB3 -0.08 -0.08 -0.02 -0.04 1.79 1.57 2x1wM1 LYS 317 HG2 -0.03 -0.09 -0.04 -0.04 1.46 1.26 2x1wM1 LYS 317 HG3 -0.03 0.00 -0.13 -0.04 1.46 1.26 2x1wM1 LYS 317 HD2 -0.04 0.02 -0.16 -0.04 1.69 1.46 2x1wM1 LYS 317 HD3 -0.05 -0.02 -0.19 -0.04 1.68 1.38 2x1wM1 LYS 317 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.82 2x1wM1 LYS 317 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 2x1wM1 ASN 318 H -0.08 0.61 0.38 -0.55 8.53 8.89 2x1wM1 ASN 318 HA -0.00 0.11 0.67 -0.75 4.76 4.79 2x1wM1 ASN 318 HB2 -0.01 0.09 -0.21 -0.04 2.88 2.71 2x1wM1 ASN 318 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.68 2x1wM1 ASN 318 HD21 0.02 -0.10 0.20 -0.04 7.03 7.11 2x1wM1 ASN 318 HD22 0.02 0.84 0.43 -0.04 7.74 8.99 2x1wM1 SER 319 H 0.04 0.26 0.30 -0.55 8.46 8.51 2x1wM1 SER 319 HA 0.09 0.30 0.94 -0.75 4.49 5.07 2x1wM1 SER 319 HB2 0.12 -0.01 0.05 -0.04 3.95 4.07 2x1wM1 SER 319 HB3 0.05 -0.01 -0.19 -0.04 3.93 3.74 2x1wM1 THR 320 H 0.20 0.45 0.36 -0.55 8.28 8.73 2x1wM1 THR 320 HA 0.16 0.07 0.63 -0.75 4.39 4.50 2x1wM1 THR 320 HB 0.13 0.17 -0.09 -0.04 4.32 4.49 2x1wM1 THR 320 HG23 0.12 0.01 -0.17 -0.04 1.22 1.14 2x1wM1 PHE 321 H 0.28 0.12 0.20 -0.55 8.34 8.39 2x1wM1 PHE 321 HA 0.16 0.25 0.89 -0.75 4.62 5.16 2x1wM1 PHE 321 HB2 0.08 -0.04 0.06 -0.04 3.15 3.22 2x1wM1 PHE 321 HB3 0.08 -0.05 0.11 -0.04 3.06 3.16 2x1wM1 PHE 321 HD2 0.08 -0.05 -0.24 -0.04 7.28 7.03 2x1wM1 PHE 321 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.28 2x1wM1 PHE 321 HZ 0.06 0.01 -0.07 -0.04 7.32 7.27 2x1wM1 VAL 322 H -0.30 0.70 0.38 -0.55 8.24 8.48 2x1wM1 VAL 322 HA -0.08 0.16 0.92 -0.75 4.13 4.37 2x1wM1 VAL 322 HB -0.09 0.11 0.17 -0.04 2.12 2.27 2x1wM1 VAL 322 HG13 -0.16 -0.03 -0.33 -0.04 0.97 0.41 2x1wM1 VAL 322 HG23 -0.37 -0.01 -0.14 -0.04 0.95 0.38 2x1wM1 ARG 323 H -0.01 0.62 0.23 -0.55 8.46 8.74 2x1wM1 ARG 323 HA -0.03 0.13 0.99 -0.75 4.34 4.68 2x1wM1 ARG 323 HB2 0.12 0.06 0.14 -0.04 1.90 2.18 2x1wM1 ARG 323 HB3 0.14 -0.01 -0.00 -0.04 1.80 1.89 2x1wM1 ARG 323 HG2 0.43 0.01 -0.06 -0.04 1.67 2.01 2x1wM1 ARG 323 HG3 0.36 -0.01 -0.21 -0.04 1.67 1.78 2x1wM1 ARG 323 HD2 0.22 -0.03 -0.05 -0.04 3.22 3.32 2x1wM1 ARG 323 HD3 0.16 0.02 -0.05 -0.04 3.22 3.31 2x1wM1 VAL 324 H 0.02 0.24 0.18 -0.55 8.24 8.14 2x1wM1 VAL 324 HA -0.11 0.28 0.88 -0.75 4.13 4.43 2x1wM1 VAL 324 HB -0.02 -0.01 -0.02 -0.04 2.12 2.03 2x1wM1 VAL 324 HG13 -0.09 0.01 -0.40 -0.04 0.97 0.44 2x1wM1 VAL 324 HG23 -0.05 0.02 -0.41 -0.04 0.95 0.46 2x1wM1 HIS 325 H -0.46 0.52 0.26 -0.55 8.41 8.18 2x1wM1 HIS 325 HA 0.02 0.21 1.00 -0.75 4.63 5.10 2x1wM1 HIS 325 HB2 0.02 0.02 0.07 -0.04 3.26 3.32 2x1wM1 HIS 325 HB3 0.02 0.02 -0.16 -0.04 3.20 3.04 2x1wM1 HIS 325 HD2 0.01 -0.02 -0.25 -0.04 6.97 6.65 2x1wM1 HIS 325 HE1 0.00 0.03 -0.33 -0.04 7.75 7.41 2x1wM1 GLU 326 H 0.14 0.31 0.08 -0.55 8.60 8.58 2x1wM1 GLU 326 HA 0.10 0.12 0.31 -0.75 4.29 4.06 2x1wM1 GLU 326 HB2 0.01 0.09 -0.22 -0.04 2.09 1.93 2x1wM1 GLU 326 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 2x1wM1 GLU 326 HG2 0.03 0.01 0.10 -0.04 2.34 2.45 2x1wM1 GLU 326 HG3 0.01 0.02 0.09 -0.04 2.34 2.42