============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 6 0.900 7.512 -1.504 18.749 -99.200 -91.000 PHE 13 1.000 7.417 -4.944 25.035 -99.200 -91.000 TYR 17 0.840 3.695 -1.396 35.697 -99.200 -91.000 HIS 30 0.900 5.293 2.204 40.252 -99.200 -91.000 PHE 33 1.000 6.776 0.977 32.525 -99.200 -91.000 HIS 37 0.900 2.590 3.542 30.443 -99.200 -91.000 TYR 38 0.840 1.543 11.927 31.573 -99.200 -91.000 HIS 42 0.900 -0.351 12.287 27.253 -99.200 -91.000 HIS 51 0.900 0.296 17.692 33.141 -99.200 -91.000 TRP 57 1.040 7.113 11.721 41.857 -99.200 -91.000 TRP6 57 1.020 7.951 12.187 39.687 -99.200 -91.000 TYR 59 0.840 -4.130 14.810 40.124 -99.200 -91.000 TYR 61 0.840 6.104 13.920 45.748 -99.200 -91.000 PHE 62 1.000 0.330 19.300 47.418 -99.200 -91.000 HIS 85 0.900 21.573 16.890 20.926 -99.200 -91.000 TRP 88 1.040 14.228 7.127 22.100 -99.200 -91.000 TRP6 88 1.020 16.250 5.897 22.186 -99.200 -91.000 TYR 97 0.840 12.920 17.510 31.829 -99.200 -91.000 TYR 98 0.840 10.505 17.720 23.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1vA1 SER 131 HA 0.02 -0.06 0.17 -0.75 4.49 3.85 2d1vA1 SER 131 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2d1vA1 SER 131 HB3 0.00 0.01 -0.01 -0.04 3.93 3.90 2d1vA1 SER 132 H 0.02 0.08 -0.06 -0.55 8.46 7.95 2d1vA1 SER 132 HA 0.02 0.11 0.49 -0.75 4.49 4.34 2d1vA1 SER 132 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 2d1vA1 SER 132 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 2d1vA1 ASN 133 H -0.00 0.16 0.08 -0.55 8.53 8.22 2d1vA1 ASN 133 HA 0.03 0.11 0.75 -0.75 4.76 4.90 2d1vA1 ASN 133 HB2 0.03 0.02 0.05 -0.04 2.88 2.94 2d1vA1 ASN 133 HB3 0.02 -0.01 0.09 -0.04 2.79 2.84 2d1vA1 ASN 133 HD21 -0.02 0.06 0.04 -0.04 7.03 7.07 2d1vA1 ASN 133 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2d1vA1 GLU 134 H -0.05 0.15 0.13 -0.55 8.60 8.28 2d1vA1 GLU 134 HA -0.23 0.23 0.68 -0.75 4.29 4.21 2d1vA1 GLU 134 HB2 -0.94 0.05 -0.03 -0.04 2.09 1.13 2d1vA1 GLU 134 HB3 -0.44 0.13 -0.08 -0.04 1.99 1.56 2d1vA1 GLU 134 HG2 -0.06 -0.12 -0.09 -0.04 2.34 2.03 2d1vA1 GLU 134 HG3 -0.00 0.02 -0.21 -0.04 2.34 2.10 2d1vA1 ILE 135 H -0.23 0.72 0.41 -0.55 8.25 8.61 2d1vA1 ILE 135 HA -0.00 0.16 0.96 -0.75 4.18 4.55 2d1vA1 ILE 135 HB -0.10 -0.08 0.11 -0.04 1.89 1.78 2d1vA1 ILE 135 HG12 -0.02 0.06 -0.04 -0.04 1.49 1.46 2d1vA1 ILE 135 HG13 -0.05 -0.14 -0.17 -0.04 1.21 0.81 2d1vA1 ILE 135 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 2d1vA1 ILE 135 HD13 0.03 0.04 -0.13 -0.04 0.88 0.79 2d1vA1 HIS 136 H 0.11 0.22 0.23 -0.55 8.41 8.43 2d1vA1 HIS 136 HA -0.08 0.27 1.03 -0.75 4.63 5.09 2d1vA1 HIS 136 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 2d1vA1 HIS 136 HB3 -0.01 0.06 -0.01 -0.04 3.20 3.20 2d1vA1 HIS 136 HD2 -0.15 -0.06 -0.49 -0.04 6.97 6.22 2d1vA1 HIS 136 HE1 -0.02 -0.02 -0.10 -0.04 7.75 7.57 2d1vA1 ILE 137 H 0.03 0.70 0.10 -0.55 8.25 8.52 2d1vA1 ILE 137 HA 0.14 0.11 0.75 -0.75 4.18 4.43 2d1vA1 ILE 137 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 2d1vA1 ILE 137 HG12 0.08 0.03 -0.03 -0.04 1.49 1.54 2d1vA1 ILE 137 HG13 0.04 0.17 -0.82 -0.04 1.21 0.56 2d1vA1 ILE 137 HG23 0.37 -0.02 0.01 -0.04 0.93 1.25 2d1vA1 ILE 137 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.64 2d1vA1 GLY 138 H 0.16 0.18 0.11 -0.55 8.43 8.34 2d1vA1 GLY 138 HA2 0.15 0.08 0.37 -0.51 4.01 4.10 2d1vA1 GLY 138 HA3 0.32 0.07 0.63 -0.51 4.01 4.53 2d1vA1 SER 139 H 0.38 0.16 0.21 -0.55 8.46 8.66 2d1vA1 SER 139 HA 0.12 0.18 0.58 -0.75 4.49 4.61 2d1vA1 SER 139 HB2 0.12 -0.14 0.28 -0.04 3.95 4.17 2d1vA1 SER 139 HB3 0.14 0.06 0.13 -0.04 3.93 4.21 2d1vA1 LEU 140 H 0.16 0.39 -0.57 -0.55 8.37 7.80 2d1vA1 LEU 140 HA -0.25 0.21 1.04 -0.75 4.35 4.60 2d1vA1 LEU 140 HB2 -1.28 -0.09 0.08 -0.04 1.64 0.31 2d1vA1 LEU 140 HB3 -0.46 0.25 0.21 -0.04 1.64 1.60 2d1vA1 LEU 140 HG -0.42 0.00 -0.31 -0.04 1.64 0.88 2d1vA1 LEU 140 HD13 -0.54 0.06 -0.07 -0.04 0.93 0.34 2d1vA1 LEU 140 HD23 -1.07 -0.02 -0.07 -0.04 0.89 -0.31 2d1vA1 VAL 141 H -0.16 0.88 0.41 -0.55 8.24 8.82 2d1vA1 VAL 141 HA -0.39 0.35 1.24 -0.75 4.13 4.57 2d1vA1 VAL 141 HB 0.05 -0.09 -0.01 -0.04 2.12 2.03 2d1vA1 VAL 141 HG13 -1.01 0.00 -0.16 -0.04 0.97 -0.23 2d1vA1 VAL 141 HG23 -0.24 0.02 -0.24 -0.04 0.95 0.45 2d1vA1 ILE 142 H -0.34 0.92 0.38 -0.55 8.25 8.67 2d1vA1 ILE 142 HA -0.02 0.22 1.09 -0.75 4.18 4.72 2d1vA1 ILE 142 HB -0.17 -0.09 0.16 -0.04 1.89 1.75 2d1vA1 ILE 142 HG12 -0.19 0.04 -0.23 -0.04 1.49 1.07 2d1vA1 ILE 142 HG13 -0.17 0.01 -0.13 -0.04 1.21 0.89 2d1vA1 ILE 142 HG23 -0.26 -0.00 -0.16 -0.04 0.93 0.47 2d1vA1 ILE 142 HD13 -0.21 0.02 -0.20 -0.04 0.88 0.45 2d1vA1 PHE 143 H 0.34 0.73 0.20 -0.55 8.34 9.06 2d1vA1 PHE 143 HA -0.04 0.30 1.03 -0.75 4.62 5.15 2d1vA1 PHE 143 HB2 -0.03 -0.08 0.20 -0.04 3.15 3.20 2d1vA1 PHE 143 HB3 -0.04 -0.04 0.15 -0.04 3.06 3.10 2d1vA1 PHE 143 HD2 -0.03 0.09 -0.15 -0.04 7.28 7.15 2d1vA1 PHE 143 HE2 -0.05 -0.01 -0.17 -0.04 7.38 7.12 2d1vA1 PHE 143 HZ -0.04 -0.00 -0.13 -0.04 7.32 7.10 2d1vA1 PRO 144 HA -0.16 0.03 0.35 -0.51 4.44 4.15 2d1vA1 PRO 144 HB2 -0.09 0.07 -0.05 -0.04 2.28 2.18 2d1vA1 PRO 144 HB3 -0.60 0.02 0.01 -0.04 2.02 1.42 2d1vA1 PRO 144 HG2 -0.03 0.36 -0.13 -0.04 2.03 2.19 2d1vA1 PRO 144 HG3 -0.03 -0.02 -0.18 -0.04 2.03 1.76 2d1vA1 PRO 144 HD2 -0.08 0.25 -0.11 -0.04 3.68 3.70 2d1vA1 PRO 144 HD3 -0.16 0.10 -0.19 -0.04 3.65 3.37 2d1vA1 ASP 145 H -0.01 0.25 -0.16 -0.55 8.40 7.93 2d1vA1 ASP 145 HA -0.05 0.07 0.42 -0.75 4.63 4.32 2d1vA1 ASP 145 HB2 0.04 -0.02 0.15 -0.04 2.71 2.84 2d1vA1 ASP 145 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.65 2d1vA1 ALA 146 H 0.04 0.10 -0.09 -0.55 8.40 7.90 2d1vA1 ALA 146 HA 0.00 0.13 0.56 -0.75 4.34 4.28 2d1vA1 ALA 146 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.36 2d1vA1 TYR 147 H -0.22 0.25 -0.58 -0.55 8.29 7.20 2d1vA1 TYR 147 HA -1.21 -0.01 0.24 -0.75 4.56 2.83 2d1vA1 TYR 147 HB2 -0.29 0.12 -0.25 -0.04 3.06 2.61 2d1vA1 TYR 147 HB3 -0.55 -0.09 0.25 -0.04 2.98 2.55 2d1vA1 TYR 147 HD2 -0.57 0.01 -0.05 -0.04 7.15 6.50 2d1vA1 TYR 147 HE2 0.01 -0.04 0.00 -0.04 6.85 6.77 2d1vA1 VAL 148 H 0.01 0.33 -0.02 -0.55 8.24 8.00 2d1vA1 VAL 148 HA -0.02 0.18 0.82 -0.75 4.13 4.36 2d1vA1 VAL 148 HB -0.12 -0.09 -0.06 -0.04 2.12 1.81 2d1vA1 VAL 148 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.61 2d1vA1 VAL 148 HG23 -0.11 0.09 -0.27 -0.04 0.95 0.61 2d1vA1 VAL 149 H 0.06 0.29 0.22 -0.55 8.24 8.26 2d1vA1 VAL 149 HA 0.15 0.30 0.99 -0.75 4.13 4.81 2d1vA1 VAL 149 HB 0.04 0.06 0.06 -0.04 2.12 2.25 2d1vA1 VAL 149 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.74 2d1vA1 VAL 149 HG23 0.15 -0.03 -0.22 -0.04 0.95 0.81 2d1vA1 SER 150 H 0.01 0.63 0.36 -0.55 8.46 8.91 2d1vA1 SER 150 HA -0.03 0.35 0.87 -0.75 4.49 4.93 2d1vA1 SER 150 HB2 0.00 0.00 -0.49 -0.04 3.95 3.42 2d1vA1 SER 150 HB3 0.02 -0.01 -0.33 -0.04 3.93 3.56 2d1vA1 LYS 151 H -0.05 0.75 0.24 -0.55 8.42 8.80 2d1vA1 LYS 151 HA -0.14 0.18 1.01 -0.75 4.32 4.62 2d1vA1 LYS 151 HB2 -0.26 0.00 -0.01 -0.04 1.87 1.56 2d1vA1 LYS 151 HB3 -0.06 0.07 0.12 -0.04 1.79 1.88 2d1vA1 LYS 151 HG2 0.08 -0.02 -0.25 -0.04 1.46 1.23 2d1vA1 LYS 151 HG3 -0.01 -0.09 -0.04 -0.04 1.46 1.27 2d1vA1 LYS 151 HD2 0.41 -0.13 -0.01 -0.04 1.69 1.93 2d1vA1 LYS 151 HD3 -0.06 0.11 0.04 -0.04 1.68 1.73 2d1vA1 LYS 151 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2d1vA1 LYS 151 HE3 0.09 -0.10 -0.05 -0.04 2.99 2.89 2d1vA1 ARG 152 H 0.04 0.80 0.28 -0.55 8.46 9.03 2d1vA1 ARG 152 HA 0.06 0.01 0.40 -0.75 4.34 4.05 2d1vA1 ARG 152 HB2 0.09 -0.06 -0.27 -0.04 1.90 1.62 2d1vA1 ARG 152 HB3 0.05 0.15 0.10 -0.04 1.80 2.05 2d1vA1 ARG 152 HG2 0.05 0.01 0.16 -0.04 1.67 1.84 2d1vA1 ARG 152 HG3 0.07 -0.03 0.11 -0.04 1.67 1.78 2d1vA1 ARG 152 HD2 0.06 0.04 0.01 -0.04 3.22 3.29 2d1vA1 ARG 152 HD3 0.06 -0.01 0.03 -0.04 3.22 3.26 2d1vA1 ASP 153 H 0.01 0.09 -0.55 -0.55 8.40 7.41 2d1vA1 ASP 153 HA 0.03 -0.03 0.16 -0.75 4.63 4.03 2d1vA1 ASP 153 HB2 0.02 0.39 0.24 -0.04 2.71 3.33 2d1vA1 ASP 153 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 2d1vA1 GLU 154 H 0.01 0.60 -0.42 -0.55 8.60 8.24 2d1vA1 GLU 154 HA -0.01 0.04 0.64 -0.75 4.29 4.20 2d1vA1 GLU 154 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 2d1vA1 GLU 154 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2d1vA1 GLU 154 HG2 0.01 0.01 -0.03 -0.04 2.34 2.30 2d1vA1 GLU 154 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 2d1vA1 THR 155 H -0.02 0.10 0.21 -0.55 8.28 8.02 2d1vA1 THR 155 HA -0.03 0.20 0.73 -0.75 4.39 4.53 2d1vA1 THR 155 HB -0.04 0.00 -0.00 -0.04 4.32 4.24 2d1vA1 THR 155 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 2d1vA1 ILE 156 H -0.02 0.72 0.32 -0.55 8.25 8.73 2d1vA1 ILE 156 HA -0.02 0.16 0.97 -0.75 4.18 4.53 2d1vA1 ILE 156 HB -0.03 -0.10 -0.02 -0.04 1.89 1.69 2d1vA1 ILE 156 HG12 -0.03 0.08 -0.14 -0.04 1.49 1.36 2d1vA1 ILE 156 HG13 -0.04 0.00 -0.28 -0.04 1.21 0.85 2d1vA1 ILE 156 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 2d1vA1 ILE 156 HD13 -0.09 0.03 -0.07 -0.04 0.88 0.71 2d1vA1 GLU 157 H -0.01 0.16 0.10 -0.55 8.60 8.31 2d1vA1 GLU 157 HA -0.00 0.07 0.57 -0.75 4.29 4.17 2d1vA1 GLU 157 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 2d1vA1 GLU 157 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2d1vA1 GLU 157 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2d1vA1 GLU 157 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 2d1vA1 LEU 158 H 0.02 0.23 0.25 -0.55 8.37 8.33 2d1vA1 LEU 158 HA 0.02 0.17 0.90 -0.75 4.35 4.68 2d1vA1 LEU 158 HB2 0.14 0.05 0.00 -0.04 1.64 1.79 2d1vA1 LEU 158 HB3 0.06 -0.14 0.01 -0.04 1.64 1.53 2d1vA1 LEU 158 HG 0.04 0.18 -0.34 -0.04 1.64 1.48 2d1vA1 LEU 158 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.73 2d1vA1 LEU 158 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.73 2d1vA1 THR 159 H 0.02 0.07 0.13 -0.55 8.28 7.94 2d1vA1 THR 159 HA 0.01 0.21 0.58 -0.75 4.39 4.44 2d1vA1 THR 159 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 2d1vA1 THR 159 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 2d1vA1 HIS 160 H 0.07 0.18 0.17 -0.55 8.41 8.28 2d1vA1 HIS 160 HA -0.03 0.18 0.42 -0.75 4.63 4.44 2d1vA1 HIS 160 HB2 -0.12 0.08 0.15 -0.04 3.26 3.33 2d1vA1 HIS 160 HB3 -0.09 -0.09 0.17 -0.04 3.20 3.15 2d1vA1 HIS 160 HD2 -0.15 -0.03 -0.12 -0.04 6.97 6.63 2d1vA1 HIS 160 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.72 2d1vA1 ARG 161 H -0.02 0.08 -0.06 -0.55 8.46 7.90 2d1vA1 ARG 161 HA -0.41 0.17 0.36 -0.75 4.34 3.70 2d1vA1 ARG 161 HB2 -0.09 -0.10 0.07 -0.04 1.90 1.74 2d1vA1 ARG 161 HB3 -0.30 0.04 -0.13 -0.04 1.80 1.37 2d1vA1 ARG 161 HG2 -0.17 0.00 0.04 -0.04 1.67 1.50 2d1vA1 ARG 161 HG3 -0.09 0.00 0.00 -0.04 1.67 1.54 2d1vA1 ARG 161 HD2 -1.14 0.01 -0.04 -0.04 3.22 2.01 2d1vA1 ARG 161 HD3 -1.54 -0.04 -0.07 -0.04 3.22 1.52 2d1vA1 GLU 162 H -0.06 -0.01 -0.31 -0.55 8.60 7.67 2d1vA1 GLU 162 HA -0.08 0.05 0.36 -0.75 4.29 3.86 2d1vA1 GLU 162 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 2d1vA1 GLU 162 HB3 -0.01 0.09 -0.04 -0.04 1.99 1.99 2d1vA1 GLU 162 HG2 -0.01 0.10 0.03 -0.04 2.34 2.43 2d1vA1 GLU 162 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25 2d1vA1 PHE 163 H 0.08 0.61 -0.23 -0.55 8.34 8.25 2d1vA1 PHE 163 HA -0.05 -0.01 0.34 -0.75 4.62 4.15 2d1vA1 PHE 163 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.12 2d1vA1 PHE 163 HB3 -0.03 0.12 0.09 -0.04 3.06 3.20 2d1vA1 PHE 163 HD2 0.02 0.02 -0.24 -0.04 7.28 7.04 2d1vA1 PHE 163 HE2 -0.30 0.09 -0.20 -0.04 7.38 6.93 2d1vA1 PHE 163 HZ -0.40 -0.06 -0.29 -0.04 7.32 6.53 2d1vA1 GLU 164 H -0.09 0.59 -0.12 -0.55 8.60 8.43 2d1vA1 GLU 164 HA 0.00 0.02 0.33 -0.75 4.29 3.89 2d1vA1 GLU 164 HB2 -0.39 0.12 0.18 -0.04 2.09 1.96 2d1vA1 GLU 164 HB3 -0.28 0.00 0.02 -0.04 1.99 1.69 2d1vA1 GLU 164 HG2 -0.62 0.31 0.05 -0.04 2.34 2.05 2d1vA1 GLU 164 HG3 -0.48 -0.04 -0.03 -0.04 2.34 1.75 2d1vA1 LEU 165 H -0.22 0.51 -0.23 -0.55 8.37 7.88 2d1vA1 LEU 165 HA -0.07 0.03 0.43 -0.75 4.35 3.99 2d1vA1 LEU 165 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.42 2d1vA1 LEU 165 HB3 -0.11 0.13 0.13 -0.04 1.64 1.74 2d1vA1 LEU 165 HG -0.02 0.00 -0.29 -0.04 1.64 1.29 2d1vA1 LEU 165 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.95 2d1vA1 LEU 165 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.77 2d1vA1 LEU 166 H -0.14 0.61 -0.01 -0.55 8.37 8.28 2d1vA1 LEU 166 HA -0.09 -0.03 0.34 -0.75 4.35 3.81 2d1vA1 LEU 166 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.51 2d1vA1 LEU 166 HB3 -0.28 0.09 0.13 -0.04 1.64 1.54 2d1vA1 LEU 166 HG -0.24 0.02 -0.31 -0.04 1.64 1.06 2d1vA1 LEU 166 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 2d1vA1 LEU 166 HD23 -0.19 0.00 -0.11 -0.04 0.89 0.54 2d1vA1 HIS 167 H -0.30 0.89 -0.15 -0.55 8.41 8.31 2d1vA1 HIS 167 HA -0.31 -0.03 0.31 -0.75 4.63 3.85 2d1vA1 HIS 167 HB2 -0.98 0.00 0.00 -0.04 3.26 2.25 2d1vA1 HIS 167 HB3 -0.27 0.12 0.05 -0.04 3.20 3.05 2d1vA1 HIS 167 HD2 -0.13 -0.05 0.01 -0.04 6.97 6.75 2d1vA1 HIS 167 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 2d1vA1 TYR 168 H 0.01 0.51 -0.26 -0.55 8.29 8.00 2d1vA1 TYR 168 HA -0.18 0.04 0.45 -0.75 4.56 4.11 2d1vA1 TYR 168 HB2 -0.16 0.10 0.11 -0.04 3.06 3.07 2d1vA1 TYR 168 HB3 -0.11 0.06 0.13 -0.04 2.98 3.02 2d1vA1 TYR 168 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.96 2d1vA1 TYR 168 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.67 2d1vA1 LEU 169 H -0.01 0.55 -0.18 -0.55 8.37 8.18 2d1vA1 LEU 169 HA -0.13 0.07 0.48 -0.75 4.35 4.02 2d1vA1 LEU 169 HB2 -0.01 0.16 0.08 -0.04 1.64 1.82 2d1vA1 LEU 169 HB3 0.03 -0.15 -0.03 -0.04 1.64 1.44 2d1vA1 LEU 169 HG 0.08 0.08 -0.06 -0.04 1.64 1.70 2d1vA1 LEU 169 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.69 2d1vA1 LEU 169 HD23 0.10 -0.04 -0.09 -0.04 0.89 0.81 2d1vA1 ALA 170 H -0.04 0.47 -0.25 -0.55 8.40 8.02 2d1vA1 ALA 170 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2d1vA1 ALA 170 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2d1vA1 LYS 171 H -0.05 0.28 -0.46 -0.55 8.42 7.64 2d1vA1 LYS 171 HA -0.04 0.06 0.56 -0.75 4.32 4.15 2d1vA1 LYS 171 HB2 0.09 0.14 0.09 -0.04 1.87 2.15 2d1vA1 LYS 171 HB3 -0.06 -0.05 0.04 -0.04 1.79 1.67 2d1vA1 LYS 171 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.32 2d1vA1 LYS 171 HG3 -0.20 0.35 0.06 -0.04 1.46 1.63 2d1vA1 LYS 171 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2d1vA1 LYS 171 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2d1vA1 LYS 171 HE2 -0.33 -0.02 -0.05 -0.04 2.99 2.55 2d1vA1 LYS 171 HE3 -0.93 -0.01 -0.15 -0.04 2.99 1.85 2d1vA1 HIS 172 H 0.03 0.22 -0.39 -0.55 8.41 7.72 2d1vA1 HIS 172 HA -0.09 0.18 0.80 -0.75 4.63 4.77 2d1vA1 HIS 172 HB2 -0.24 0.03 0.13 -0.04 3.26 3.14 2d1vA1 HIS 172 HB3 -0.11 -0.06 0.17 -0.04 3.20 3.15 2d1vA1 HIS 172 HD2 -0.06 -0.04 -0.02 -0.04 6.97 6.80 2d1vA1 HIS 172 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 2d1vA1 ILE 173 H -0.01 0.19 -0.47 -0.55 8.25 7.42 2d1vA1 ILE 173 HA 0.06 0.02 0.40 -0.75 4.18 3.91 2d1vA1 ILE 173 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 2d1vA1 ILE 173 HG12 0.03 -0.09 0.07 -0.04 1.49 1.46 2d1vA1 ILE 173 HG13 0.00 0.19 -0.02 -0.04 1.21 1.34 2d1vA1 ILE 173 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2d1vA1 ILE 173 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 2d1vA1 GLY 174 H 0.11 0.57 0.32 -0.55 8.43 8.88 2d1vA1 GLY 174 HA2 0.02 -0.07 0.35 -0.51 4.01 3.80 2d1vA1 GLY 174 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 2d1vA1 GLN 175 H 0.05 0.45 -0.10 -0.55 8.47 8.32 2d1vA1 GLN 175 HA -0.05 0.08 0.95 -0.75 4.36 4.59 2d1vA1 GLN 175 HB2 0.02 0.02 -0.01 -0.04 2.15 2.14 2d1vA1 GLN 175 HB3 0.06 0.16 0.17 -0.04 2.02 2.37 2d1vA1 GLN 175 HG2 0.02 0.02 -0.36 -0.04 2.40 2.04 2d1vA1 GLN 175 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.31 2d1vA1 GLN 175 HE21 0.08 -0.04 -0.02 -0.04 6.97 6.95 2d1vA1 GLN 175 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 2d1vA1 VAL 176 H -0.05 0.13 0.13 -0.55 8.24 7.89 2d1vA1 VAL 176 HA 0.22 0.22 0.48 -0.75 4.13 4.29 2d1vA1 VAL 176 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2d1vA1 VAL 176 HG13 0.13 -0.03 -0.26 -0.04 0.97 0.77 2d1vA1 VAL 176 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 2d1vA1 MET 177 H 0.16 0.70 0.37 -0.55 8.47 9.16 2d1vA1 MET 177 HA 0.06 0.09 0.84 -0.75 4.52 4.76 2d1vA1 MET 177 HB2 0.19 0.03 0.05 -0.04 2.15 2.39 2d1vA1 MET 177 HB3 0.29 -0.08 0.00 -0.04 2.03 2.19 2d1vA1 MET 177 HG2 -0.01 -0.00 -0.07 -0.04 2.63 2.51 2d1vA1 MET 177 HG3 0.05 0.05 -0.99 -0.04 2.56 1.63 2d1vA1 MET 177 HE3 -0.08 0.02 -0.03 -0.04 2.10 1.97 2d1vA1 THR 178 H 0.08 0.16 0.14 -0.55 8.28 8.12 2d1vA1 THR 178 HA 0.04 0.25 0.56 -0.75 4.39 4.48 2d1vA1 THR 178 HB 0.04 -0.03 0.21 -0.04 4.32 4.50 2d1vA1 THR 178 HG23 0.03 0.10 0.09 -0.04 1.22 1.40 2d1vA1 ARG 179 H 0.03 0.27 0.25 -0.55 8.46 8.46 2d1vA1 ARG 179 HA 0.12 0.11 0.44 -0.75 4.34 4.26 2d1vA1 ARG 179 HB2 0.01 -0.01 0.12 -0.04 1.90 1.97 2d1vA1 ARG 179 HB3 0.01 0.07 0.09 -0.04 1.80 1.92 2d1vA1 ARG 179 HG2 0.17 0.02 -0.00 -0.04 1.67 1.82 2d1vA1 ARG 179 HG3 -0.03 0.03 0.10 -0.04 1.67 1.73 2d1vA1 ARG 179 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 2d1vA1 ARG 179 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 2d1vA1 GLU 180 H 0.04 0.09 -0.14 -0.55 8.60 8.05 2d1vA1 GLU 180 HA 0.01 0.10 0.38 -0.75 4.29 4.03 2d1vA1 GLU 180 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 2d1vA1 GLU 180 HB3 0.06 0.09 0.01 -0.04 1.99 2.11 2d1vA1 GLU 180 HG2 0.03 0.08 0.04 -0.04 2.34 2.46 2d1vA1 GLU 180 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2d1vA1 HIS 181 H 0.16 0.04 -0.28 -0.55 8.41 7.79 2d1vA1 HIS 181 HA 0.04 0.11 0.47 -0.75 4.63 4.50 2d1vA1 HIS 181 HB2 0.06 -0.02 0.09 -0.04 3.26 3.35 2d1vA1 HIS 181 HB3 0.07 0.04 0.11 -0.04 3.20 3.38 2d1vA1 HIS 181 HD2 0.17 0.02 -0.15 -0.04 6.97 6.97 2d1vA1 HIS 181 HE1 0.10 0.03 -0.03 -0.04 7.75 7.80 2d1vA1 LEU 182 H 0.14 0.60 -0.08 -0.55 8.37 8.49 2d1vA1 LEU 182 HA -0.09 0.05 0.32 -0.75 4.35 3.87 2d1vA1 LEU 182 HB2 0.15 0.01 0.08 -0.04 1.64 1.85 2d1vA1 LEU 182 HB3 0.22 -0.04 -0.03 -0.04 1.64 1.75 2d1vA1 LEU 182 HG 0.25 0.04 -0.11 -0.04 1.64 1.78 2d1vA1 LEU 182 HD13 0.25 -0.02 -0.12 -0.04 0.93 1.00 2d1vA1 LEU 182 HD23 0.30 0.01 -0.07 -0.04 0.89 1.09 2d1vA1 LEU 183 H -0.01 0.46 -0.44 -0.55 8.37 7.83 2d1vA1 LEU 183 HA -0.03 -0.04 0.35 -0.75 4.35 3.87 2d1vA1 LEU 183 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 2d1vA1 LEU 183 HB3 -0.06 0.11 0.13 -0.04 1.64 1.78 2d1vA1 LEU 183 HG -0.08 0.10 -0.20 -0.04 1.64 1.42 2d1vA1 LEU 183 HD13 -0.76 -0.05 -0.09 -0.04 0.93 -0.02 2d1vA1 LEU 183 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 2d1vA1 GLN 184 H -0.09 0.37 -0.04 -0.55 8.47 8.16 2d1vA1 GLN 184 HA -0.17 0.28 0.21 -0.75 4.36 3.93 2d1vA1 GLN 184 HB2 -0.13 -0.08 -0.06 -0.04 2.15 1.83 2d1vA1 GLN 184 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 2d1vA1 GLN 184 HG2 -0.13 0.18 0.20 -0.04 2.40 2.61 2d1vA1 GLN 184 HG3 -0.22 0.01 -0.17 -0.04 2.39 1.97 2d1vA1 GLN 184 HE21 0.25 -0.03 -0.01 -0.04 6.97 7.14 2d1vA1 GLN 184 HE22 0.27 0.01 -0.04 -0.04 7.69 7.89 2d1vA1 THR 185 H -0.32 0.45 -0.30 -0.55 8.28 7.56 2d1vA1 THR 185 HA -0.51 0.04 0.42 -0.75 4.39 3.58 2d1vA1 THR 185 HB -0.61 -0.00 0.06 -0.04 4.32 3.73 2d1vA1 THR 185 HG23 -1.18 -0.00 -0.18 -0.04 1.22 -0.18 2d1vA1 VAL 186 H -0.14 0.65 -0.00 -0.55 8.24 8.20 2d1vA1 VAL 186 HA -0.33 0.14 0.64 -0.75 4.13 3.82 2d1vA1 VAL 186 HB -0.04 0.12 0.07 -0.04 2.12 2.23 2d1vA1 VAL 186 HG13 -0.90 -0.04 -0.16 -0.04 0.97 -0.17 2d1vA1 VAL 186 HG23 -0.27 -0.02 -0.10 -0.04 0.95 0.52 2d1vA1 TRP 187 H 0.18 0.54 0.00 -0.55 7.97 8.15 2d1vA1 TRP 187 HA -0.26 0.09 0.84 -0.75 4.62 4.54 2d1vA1 TRP 187 HB2 -0.38 0.38 0.17 -0.04 3.23 3.36 2d1vA1 TRP 187 HB3 -0.80 -0.10 0.03 -0.04 3.23 2.32 2d1vA1 TRP 187 HD1 -0.88 -0.02 -0.00 -0.04 7.22 6.28 2d1vA1 TRP 187 HE1 -0.21 -0.05 -0.06 -0.04 10.20 9.83 2d1vA1 TRP 187 HE3 -0.22 0.21 0.03 -0.04 7.59 7.58 2d1vA1 TRP 187 HZ2 -0.09 -0.02 -0.16 -0.04 7.44 7.13 2d1vA1 TRP 187 HZ3 -0.10 0.00 -0.18 -0.04 7.13 6.82 2d1vA1 TRP 187 HH2 -0.07 -0.03 -0.11 -0.04 7.19 6.94 2d1vA1 GLY 188 H -0.17 0.23 -0.30 -0.55 8.43 7.65 2d1vA1 GLY 188 HA2 -0.27 0.06 0.38 -0.51 4.01 3.67 2d1vA1 GLY 188 HA3 -0.06 0.10 0.86 -0.51 4.01 4.40 2d1vA1 TYR 189 H -0.23 0.16 0.18 -0.55 8.29 7.85 2d1vA1 TYR 189 HA -0.11 0.08 0.43 -0.75 4.56 4.21 2d1vA1 TYR 189 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 2d1vA1 TYR 189 HB3 -0.01 0.01 0.09 -0.04 2.98 3.04 2d1vA1 TYR 189 HD2 -0.01 -0.02 0.04 -0.04 7.15 7.12 2d1vA1 TYR 189 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2d1vA1 ASP 190 H 0.02 0.04 -0.35 -0.55 8.40 7.57 2d1vA1 ASP 190 HA 0.05 0.14 0.54 -0.75 4.63 4.60 2d1vA1 ASP 190 HB2 0.07 0.02 -0.01 -0.04 2.71 2.75 2d1vA1 ASP 190 HB3 0.10 -0.01 0.07 -0.04 2.70 2.82 2d1vA1 TYR 191 H -0.09 0.46 -0.45 -0.55 8.29 7.66 2d1vA1 TYR 191 HA -0.07 0.03 0.73 -0.75 4.56 4.50 2d1vA1 TYR 191 HB2 0.01 0.08 -0.05 -0.04 3.06 3.06 2d1vA1 TYR 191 HB3 -0.07 0.18 -0.06 -0.04 2.98 2.99 2d1vA1 TYR 191 HD2 -0.05 0.08 -0.16 -0.04 7.15 6.98 2d1vA1 TYR 191 HE2 -0.12 0.03 -0.10 -0.04 6.85 6.62 2d1vA1 PHE 192 H -0.19 0.15 0.10 -0.55 8.34 7.86 2d1vA1 PHE 192 HA -0.05 0.31 1.00 -0.75 4.62 5.12 2d1vA1 PHE 192 HB2 -0.10 -0.03 0.07 -0.04 3.15 3.05 2d1vA1 PHE 192 HB3 -0.06 -0.03 0.16 -0.04 3.06 3.08 2d1vA1 PHE 192 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.17 2d1vA1 PHE 192 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2d1vA1 PHE 192 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.30 2d1vA1 GLY 193 H -1.12 0.06 -0.21 -0.55 8.43 6.60 2d1vA1 GLY 193 HA2 -0.18 0.07 0.44 -0.51 4.01 3.84 2d1vA1 GLY 193 HA3 -0.34 0.01 0.28 -0.51 4.01 3.45 2d1vA1 ASP 194 H -0.04 0.08 0.13 -0.55 8.40 8.02 2d1vA1 ASP 194 HA -0.02 0.14 0.42 -0.75 4.63 4.42 2d1vA1 ASP 194 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 2d1vA1 ASP 194 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 2d1vA1 VAL 195 H -0.03 0.20 0.16 -0.55 8.24 8.02 2d1vA1 VAL 195 HA -0.13 0.19 0.39 -0.75 4.13 3.83 2d1vA1 VAL 195 HB -0.03 -0.06 0.02 -0.04 2.12 2.00 2d1vA1 VAL 195 HG13 -0.03 0.05 -0.02 -0.04 0.97 0.93 2d1vA1 VAL 195 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 2d1vA1 ARG 196 H -0.04 0.13 -0.31 -0.55 8.46 7.69 2d1vA1 ARG 196 HA -0.01 0.08 0.45 -0.75 4.34 4.11 2d1vA1 ARG 196 HB2 -0.01 0.04 -0.01 -0.04 1.90 1.88 2d1vA1 ARG 196 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 2d1vA1 ARG 196 HG2 0.00 0.03 0.00 -0.04 1.67 1.67 2d1vA1 ARG 196 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.56 2d1vA1 ARG 196 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 2d1vA1 ARG 196 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2d1vA1 THR 197 H -0.14 0.39 -0.49 -0.55 8.28 7.50 2d1vA1 THR 197 HA -0.04 0.05 0.36 -0.75 4.39 4.01 2d1vA1 THR 197 HB -0.66 0.07 -0.07 -0.04 4.32 3.62 2d1vA1 THR 197 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2d1vA1 VAL 198 H -0.26 0.38 -0.26 -0.55 8.24 7.55 2d1vA1 VAL 198 HA 0.06 0.09 0.40 -0.75 4.13 3.93 2d1vA1 VAL 198 HB 0.01 0.06 0.09 -0.04 2.12 2.24 2d1vA1 VAL 198 HG13 0.19 -0.00 -0.08 -0.04 0.97 1.04 2d1vA1 VAL 198 HG23 -0.42 0.04 0.00 -0.04 0.95 0.53 2d1vA1 ASP 199 H 0.03 0.14 -0.29 -0.55 8.40 7.73 2d1vA1 ASP 199 HA 0.15 0.06 0.41 -0.75 4.63 4.49 2d1vA1 ASP 199 HB2 0.05 0.19 0.19 -0.04 2.71 3.10 2d1vA1 ASP 199 HB3 0.10 0.02 0.00 -0.04 2.70 2.78 2d1vA1 VAL 200 H 0.02 0.68 -0.02 -0.55 8.24 8.37 2d1vA1 VAL 200 HA 0.03 0.04 0.39 -0.75 4.13 3.83 2d1vA1 VAL 200 HB 0.05 0.07 0.14 -0.04 2.12 2.34 2d1vA1 VAL 200 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 2d1vA1 VAL 200 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 2d1vA1 THR 201 H 0.09 0.53 -0.31 -0.55 8.28 8.05 2d1vA1 THR 201 HA 0.07 0.00 0.47 -0.75 4.39 4.18 2d1vA1 THR 201 HB 0.27 0.09 0.07 -0.04 4.32 4.71 2d1vA1 THR 201 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.11 2d1vA1 VAL 202 H -0.04 0.50 -0.22 -0.55 8.24 7.93 2d1vA1 VAL 202 HA -0.14 0.02 0.45 -0.75 4.13 3.71 2d1vA1 VAL 202 HB -0.35 0.08 0.15 -0.04 2.12 1.97 2d1vA1 VAL 202 HG13 -0.55 -0.01 -0.16 -0.04 0.97 0.21 2d1vA1 VAL 202 HG23 -0.66 0.02 -0.03 -0.04 0.95 0.24 2d1vA1 ARG 203 H -0.03 0.48 -0.25 -0.55 8.46 8.12 2d1vA1 ARG 203 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2d1vA1 ARG 203 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 2d1vA1 ARG 203 HB3 0.01 0.16 0.17 -0.04 1.80 2.10 2d1vA1 ARG 203 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 2d1vA1 ARG 203 HG3 0.02 -0.01 0.02 -0.04 1.67 1.65 2d1vA1 ARG 203 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2d1vA1 ARG 203 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 2d1vA1 ARG 204 H 0.01 0.43 -0.13 -0.55 8.46 8.21 2d1vA1 ARG 204 HA 0.01 0.05 0.43 -0.75 4.34 4.07 2d1vA1 ARG 204 HB2 0.02 0.06 0.15 -0.04 1.90 2.09 2d1vA1 ARG 204 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2d1vA1 ARG 204 HG2 0.02 0.19 0.11 -0.04 1.67 1.94 2d1vA1 ARG 204 HG3 0.03 -0.05 0.02 -0.04 1.67 1.62 2d1vA1 ARG 204 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 2d1vA1 ARG 204 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2d1vA1 LEU 205 H -0.02 0.48 -0.22 -0.55 8.37 8.06 2d1vA1 LEU 205 HA -0.02 0.03 0.40 -0.75 4.35 4.01 2d1vA1 LEU 205 HB2 -0.06 0.10 0.16 -0.04 1.64 1.81 2d1vA1 LEU 205 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 2d1vA1 LEU 205 HG -0.04 0.04 0.05 -0.04 1.64 1.65 2d1vA1 LEU 205 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 2d1vA1 LEU 205 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.74 2d1vA1 ARG 206 H -0.02 0.50 -0.25 -0.55 8.46 8.13 2d1vA1 ARG 206 HA 0.03 -0.10 0.49 -0.75 4.34 4.01 2d1vA1 ARG 206 HB2 -0.00 0.19 0.26 -0.04 1.90 2.30 2d1vA1 ARG 206 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 2d1vA1 ARG 206 HG2 0.01 -0.13 0.12 -0.04 1.67 1.63 2d1vA1 ARG 206 HG3 -0.04 0.07 0.11 -0.04 1.67 1.78 2d1vA1 ARG 206 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2d1vA1 ARG 206 HD3 0.00 0.07 0.06 -0.04 3.22 3.31 2d1vA1 GLU 207 H 0.01 0.57 -0.02 -0.55 8.60 8.62 2d1vA1 GLU 207 HA 0.03 0.03 0.38 -0.75 4.29 3.97 2d1vA1 GLU 207 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2d1vA1 GLU 207 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2d1vA1 GLU 207 HG2 0.02 -0.06 0.03 -0.04 2.34 2.28 2d1vA1 GLU 207 HG3 0.01 0.40 0.12 -0.04 2.34 2.83 2d1vA1 LYS 208 H 0.01 0.41 -0.30 -0.55 8.42 7.98 2d1vA1 LYS 208 HA 0.01 0.06 0.47 -0.75 4.32 4.11 2d1vA1 LYS 208 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2d1vA1 LYS 208 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 2d1vA1 LYS 208 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2d1vA1 LYS 208 HG3 0.00 0.06 0.06 -0.04 1.46 1.55 2d1vA1 LYS 208 HD2 -0.00 -0.09 -0.08 -0.04 1.69 1.48 2d1vA1 LYS 208 HD3 0.00 0.17 0.03 -0.04 1.68 1.84 2d1vA1 LYS 208 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2d1vA1 LYS 208 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 2d1vA1 ILE 209 H 0.01 0.31 -0.18 -0.55 8.25 7.85 2d1vA1 ILE 209 HA -0.02 0.21 1.01 -0.75 4.18 4.62 2d1vA1 ILE 209 HB -0.02 0.07 0.08 -0.04 1.89 1.97 2d1vA1 ILE 209 HG12 -0.12 0.02 -0.18 -0.04 1.49 1.17 2d1vA1 ILE 209 HG13 -0.06 -0.02 -0.27 -0.04 1.21 0.82 2d1vA1 ILE 209 HG23 -0.27 -0.05 -0.17 -0.04 0.93 0.40 2d1vA1 ILE 209 HD13 -0.15 -0.04 -0.10 -0.04 0.88 0.55 2d1vA1 GLU 210 H 0.10 0.40 0.19 -0.55 8.60 8.74 2d1vA1 GLU 210 HA 0.35 -0.06 0.48 -0.75 4.29 4.31 2d1vA1 GLU 210 HB2 0.08 0.23 -0.04 -0.04 2.09 2.31 2d1vA1 GLU 210 HB3 0.09 -0.08 -0.35 -0.04 1.99 1.61 2d1vA1 GLU 210 HG2 0.13 0.02 0.14 -0.04 2.34 2.60 2d1vA1 GLU 210 HG3 0.07 0.07 0.07 -0.04 2.34 2.50 2d1vA1 ASP 211 H 0.15 0.03 0.13 -0.55 8.40 8.17 2d1vA1 ASP 211 HA 0.08 0.15 0.48 -0.75 4.63 4.60 2d1vA1 ASP 211 HB2 0.04 -0.08 0.14 -0.04 2.71 2.78 2d1vA1 ASP 211 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 2d1vA1 ASN 212 H 0.05 0.08 -0.10 -0.55 8.53 8.01 2d1vA1 ASN 212 HA 0.04 0.28 0.76 -0.75 4.76 5.09 2d1vA1 ASN 212 HB2 0.03 0.06 -0.09 -0.04 2.88 2.84 2d1vA1 ASN 212 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 2d1vA1 ASN 212 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 2d1vA1 ASN 212 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 2d1vA1 PRO 213 HA 0.03 0.02 0.32 -0.51 4.44 4.31 2d1vA1 PRO 213 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 2d1vA1 PRO 213 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.94 2d1vA1 PRO 213 HG2 0.03 0.04 -0.05 -0.04 2.03 2.01 2d1vA1 PRO 213 HG3 0.04 0.24 -0.23 -0.04 2.03 2.05 2d1vA1 PRO 213 HD2 0.03 0.05 0.10 -0.04 3.68 3.82 2d1vA1 PRO 213 HD3 0.04 0.40 -0.16 -0.04 3.65 3.89 2d1vA1 SER 214 H 0.04 0.08 -0.39 -0.55 8.46 7.64 2d1vA1 SER 214 HA 0.04 0.03 0.34 -0.75 4.49 4.15 2d1vA1 SER 214 HB2 0.05 0.01 -0.07 -0.04 3.95 3.90 2d1vA1 SER 214 HB3 0.05 0.01 0.01 -0.04 3.93 3.95 2d1vA1 HIS 215 H 0.09 0.25 -0.51 -0.55 8.41 7.69 2d1vA1 HIS 215 HA -0.00 0.17 0.70 -0.75 4.63 4.74 2d1vA1 HIS 215 HB2 -0.01 -0.05 -0.13 -0.04 3.26 3.03 2d1vA1 HIS 215 HB3 -0.02 -0.05 0.13 -0.04 3.20 3.22 2d1vA1 HIS 215 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.81 2d1vA1 HIS 215 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 2d1vA1 PRO 216 HA -0.02 -0.09 0.40 -0.51 4.44 4.21 2d1vA1 PRO 216 HB2 -0.12 0.00 -0.09 -0.04 2.28 2.03 2d1vA1 PRO 216 HB3 -0.02 -0.12 0.11 -0.04 2.02 1.96 2d1vA1 PRO 216 HG2 -0.04 -0.00 0.12 -0.04 2.03 2.07 2d1vA1 PRO 216 HG3 -0.01 0.01 0.15 -0.04 2.03 2.14 2d1vA1 PRO 216 HD2 -0.16 0.01 0.09 -0.04 3.68 3.58 2d1vA1 PRO 216 HD3 -0.03 0.38 -0.29 -0.04 3.65 3.68 2d1vA1 ASN 217 H -0.07 -0.06 0.20 -0.55 8.53 8.05 2d1vA1 ASN 217 HA -0.23 0.24 0.78 -0.75 4.76 4.79 2d1vA1 ASN 217 HB2 -0.31 0.07 0.06 -0.04 2.88 2.66 2d1vA1 ASN 217 HB3 -0.64 -0.09 0.13 -0.04 2.79 2.15 2d1vA1 ASN 217 HD21 -1.36 -0.02 -0.04 -0.04 7.03 5.58 2d1vA1 ASN 217 HD22 -3.03 -0.03 -0.07 -0.04 7.74 4.57 2d1vA1 TRP 218 H 0.11 -0.13 0.08 -0.55 7.97 7.48 2d1vA1 TRP 218 HA -0.01 0.29 0.90 -0.75 4.62 5.04 2d1vA1 TRP 218 HB2 -0.03 -0.09 0.13 -0.04 3.23 3.19 2d1vA1 TRP 218 HB3 -0.03 0.04 -0.02 -0.04 3.23 3.18 2d1vA1 TRP 218 HD1 -0.00 0.08 0.01 -0.04 7.22 7.26 2d1vA1 TRP 218 HE1 -0.00 0.31 0.03 -0.04 10.20 10.51 2d1vA1 TRP 218 HE3 -0.02 -0.09 -0.06 -0.04 7.59 7.39 2d1vA1 TRP 218 HZ2 0.00 -0.21 0.08 -0.04 7.44 7.27 2d1vA1 TRP 218 HZ3 -0.00 0.12 0.01 -0.04 7.13 7.21 2d1vA1 TRP 218 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 2d1vA1 ILE 219 H 0.18 0.04 0.08 -0.55 8.25 8.01 2d1vA1 ILE 219 HA -0.00 0.21 0.67 -0.75 4.18 4.30 2d1vA1 ILE 219 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 2d1vA1 ILE 219 HG12 0.00 0.05 -0.09 -0.04 1.49 1.42 2d1vA1 ILE 219 HG13 0.11 -0.13 0.01 -0.04 1.21 1.15 2d1vA1 ILE 219 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.65 2d1vA1 ILE 219 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.72 2d1vA1 VAL 220 H -0.30 0.72 0.32 -0.55 8.24 8.43 2d1vA1 VAL 220 HA -0.18 0.20 0.91 -0.75 4.13 4.31 2d1vA1 VAL 220 HB -1.33 -0.02 -0.11 -0.04 2.12 0.62 2d1vA1 VAL 220 HG13 -0.17 0.03 -0.12 -0.04 0.97 0.67 2d1vA1 VAL 220 HG23 -0.15 0.05 -0.36 -0.04 0.95 0.46 2d1vA1 THR 221 H -0.10 0.21 0.14 -0.55 8.28 7.98 2d1vA1 THR 221 HA 0.01 0.21 0.89 -0.75 4.39 4.74 2d1vA1 THR 221 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2d1vA1 THR 221 HG23 -0.09 -0.02 -0.23 -0.04 1.22 0.84 2d1vA1 ARG 222 H -0.03 0.50 0.06 -0.55 8.46 8.43 2d1vA1 ARG 222 HA 0.12 0.16 0.65 -0.75 4.34 4.52 2d1vA1 ARG 222 HB2 0.36 0.06 -0.09 -0.04 1.90 2.19 2d1vA1 ARG 222 HB3 0.10 -0.21 0.05 -0.04 1.80 1.70 2d1vA1 ARG 222 HG2 0.06 -0.01 -0.06 -0.04 1.67 1.62 2d1vA1 ARG 222 HG3 0.04 0.05 -0.13 -0.04 1.67 1.60 2d1vA1 ARG 222 HD2 0.11 0.03 0.02 -0.04 3.22 3.34 2d1vA1 ARG 222 HD3 0.08 0.01 -0.05 -0.04 3.22 3.22 2d1vA1 ARG 223 H 0.01 0.31 -0.11 -0.55 8.46 8.12 2d1vA1 ARG 223 HA -0.05 -0.05 0.30 -0.75 4.34 3.79 2d1vA1 ARG 223 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2d1vA1 ARG 223 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 2d1vA1 ARG 223 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2d1vA1 ARG 223 HG3 0.01 0.09 0.08 -0.04 1.67 1.82 2d1vA1 ARG 223 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2d1vA1 ARG 223 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 2d1vA1 GLY 224 H -0.05 0.09 0.12 -0.55 8.43 8.04 2d1vA1 GLY 224 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.79 2d1vA1 GLY 224 HA3 -0.02 0.11 0.42 -0.51 4.01 4.02 2d1vA1 VAL 225 H -0.05 0.56 -0.33 -0.55 8.24 7.87 2d1vA1 VAL 225 HA -0.02 0.17 0.98 -0.75 4.13 4.50 2d1vA1 VAL 225 HB 0.01 0.00 0.07 -0.04 2.12 2.16 2d1vA1 VAL 225 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2d1vA1 VAL 225 HG23 0.00 0.06 -0.18 -0.04 0.95 0.79 2d1vA1 GLY 226 H -0.07 0.42 0.11 -0.55 8.43 8.35 2d1vA1 GLY 226 HA2 -0.25 -0.05 0.35 -0.51 4.01 3.55 2d1vA1 GLY 226 HA3 -0.04 0.11 0.28 -0.51 4.01 3.85 2d1vA1 TYR 227 H 0.14 0.59 0.28 -0.55 8.29 8.75 2d1vA1 TYR 227 HA -0.03 0.25 1.01 -0.75 4.56 5.04 2d1vA1 TYR 227 HB2 0.05 0.00 -0.02 -0.04 3.06 3.06 2d1vA1 TYR 227 HB3 -0.01 0.03 0.03 -0.04 2.98 2.99 2d1vA1 TYR 227 HD2 -0.01 0.07 -0.17 -0.04 7.15 6.99 2d1vA1 TYR 227 HE2 -0.00 -0.04 -0.16 -0.04 6.85 6.60 2d1vA1 TYR 228 H -0.04 0.50 0.27 -0.55 8.29 8.46 2d1vA1 TYR 228 HA 0.08 0.16 0.49 -0.75 4.56 4.53 2d1vA1 TYR 228 HB2 0.04 0.04 -0.36 -0.04 3.06 2.74 2d1vA1 TYR 228 HB3 0.05 0.01 -0.45 -0.04 2.98 2.55 2d1vA1 TYR 228 HD2 0.04 -0.02 -0.59 -0.04 7.15 6.53 2d1vA1 TYR 228 HE2 0.01 -0.02 -0.24 -0.04 6.85 6.57 2d1vA1 LEU 229 H 0.18 0.25 0.11 -0.55 8.37 8.37 2d1vA1 LEU 229 HA 0.11 0.20 0.74 -0.75 4.35 4.65 2d1vA1 LEU 229 HB2 0.06 -0.06 -0.09 -0.04 1.64 1.51 2d1vA1 LEU 229 HB3 0.09 0.05 0.02 -0.04 1.64 1.77 2d1vA1 LEU 229 HG 0.17 0.11 -0.23 -0.04 1.64 1.65 2d1vA1 LEU 229 HD13 0.16 0.03 -0.17 -0.04 0.93 0.91 2d1vA1 LEU 229 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2d1vA1 ARG 230 H 0.15 0.91 0.33 -0.55 8.46 9.30 2d1vA1 ARG 230 HA 0.28 -0.05 0.42 -0.75 4.34 4.25 2d1vA1 ARG 230 HB2 0.09 -0.03 -0.03 -0.04 1.90 1.89 2d1vA1 ARG 230 HB3 0.03 0.15 0.16 -0.04 1.80 2.10 2d1vA1 ARG 230 HG2 0.06 0.02 -0.41 -0.04 1.67 1.30 2d1vA1 ARG 230 HG3 0.17 -0.07 -0.06 -0.04 1.67 1.68 2d1vA1 ARG 230 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.06 2d1vA1 ARG 230 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.04 2d1vA1 ASN 231 H 0.09 0.11 0.17 -0.55 8.53 8.36 2d1vA1 ASN 231 HA 0.07 0.15 0.54 -0.75 4.76 4.77 2d1vA1 ASN 231 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 2d1vA1 ASN 231 HB3 0.02 -0.08 0.19 -0.04 2.79 2.88 2d1vA1 ASN 231 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2d1vA1 ASN 231 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 2d1vA1 PRO 232 HA -0.01 0.02 0.33 -0.51 4.44 4.26 2d1vA1 PRO 232 HB2 0.04 0.01 0.22 -0.04 2.28 2.50 2d1vA1 PRO 232 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 2d1vA1 PRO 232 HG2 0.13 -0.13 0.01 -0.04 2.03 1.99 2d1vA1 PRO 232 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 2d1vA1 PRO 232 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 2d1vA1 PRO 232 HD3 0.12 0.51 0.45 -0.04 3.65 4.68 2d1vA1 GLU 233 H 0.01 0.59 0.44 -0.55 8.60 9.09 2d1vA1 GLU 233 HA 0.00 0.04 0.21 -0.75 4.29 3.79 2d1vA1 GLU 233 HB2 -0.00 0.21 -0.16 -0.04 2.09 2.10 2d1vA1 GLU 233 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.03 2d1vA1 GLU 233 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.20 2d1vA1 GLU 233 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24