============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 19 0.900 2.988 -0.621 -13.422 -99.200 -91.000 HIS 20 0.900 -0.587 -7.869 -14.700 -99.200 -91.000 HIS 24 0.900 0.044 -9.189 -4.286 -99.200 -91.000 PHE 26 1.000 1.342 -3.881 -5.705 -99.200 -91.000 PHE 30 1.000 -3.061 10.672 -7.165 -99.200 -91.000 PHE 31 1.000 -3.516 4.473 -0.780 -99.200 -91.000 PHE 36 1.000 -2.332 -1.555 7.675 -99.200 -91.000 HIS 41 0.900 4.188 -3.617 9.175 -99.200 -91.000 PHE 43 1.000 1.842 6.969 11.110 -99.200 -91.000 TRP 45 1.040 1.251 12.248 6.024 -99.200 -91.000 TRP6 45 1.020 3.252 11.224 6.740 -99.200 -91.000 TYR 52 0.840 2.242 1.622 -7.344 -99.200 -91.000 HIS 62 0.900 4.959 4.056 1.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ennA17 GLY 137 HA2 -0.00 -0.00 0.16 -0.51 4.01 3.65 2ennA17 GLY 137 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.61 2ennA17 SER 138 H -0.00 0.10 0.09 -0.55 8.46 8.10 2ennA17 SER 138 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 2ennA17 SER 138 HB2 -0.00 0.24 -0.30 -0.04 3.95 3.84 2ennA17 SER 138 HB3 -0.00 -0.04 0.26 -0.04 3.93 4.10 2ennA17 SER 139 H -0.00 0.04 -0.11 -0.55 8.46 7.84 2ennA17 SER 139 HA -0.00 0.18 0.87 -0.75 4.49 4.79 2ennA17 SER 139 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.90 2ennA17 SER 139 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2ennA17 GLY 140 H -0.00 0.23 0.16 -0.55 8.43 8.28 2ennA17 GLY 140 HA2 -0.00 0.17 0.74 -0.51 4.01 4.41 2ennA17 GLY 140 HA3 -0.00 0.02 0.27 -0.51 4.01 3.78 2ennA17 SER 141 H -0.00 0.25 0.19 -0.55 8.46 8.36 2ennA17 SER 141 HA 0.00 0.09 0.69 -0.75 4.49 4.52 2ennA17 SER 141 HB2 0.00 0.04 0.10 -0.04 3.95 4.04 2ennA17 SER 141 HB3 0.00 0.07 -0.12 -0.04 3.93 3.83 2ennA17 SER 142 H 0.00 0.10 0.14 -0.55 8.46 8.16 2ennA17 SER 142 HA 0.00 0.12 0.61 -0.75 4.49 4.47 2ennA17 SER 142 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 2ennA17 SER 142 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2ennA17 GLY 143 H 0.00 0.12 0.18 -0.55 8.43 8.19 2ennA17 GLY 143 HA2 0.00 0.23 0.91 -0.51 4.01 4.64 2ennA17 GLY 143 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2ennA17 GLN 144 H 0.00 0.20 0.16 -0.55 8.47 8.29 2ennA17 GLN 144 HA 0.00 0.18 0.99 -0.75 4.36 4.77 2ennA17 GLN 144 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 2ennA17 GLN 144 HB3 0.00 0.03 -0.00 -0.04 2.02 2.01 2ennA17 GLN 144 HG2 0.00 -0.07 -0.38 -0.04 2.40 1.91 2ennA17 GLN 144 HG3 0.00 0.01 -0.06 -0.04 2.39 2.29 2ennA17 GLN 144 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 2ennA17 GLN 144 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2ennA17 ARG 145 H 0.00 0.25 0.18 -0.55 8.46 8.33 2ennA17 ARG 145 HA 0.00 0.14 0.90 -0.75 4.34 4.63 2ennA17 ARG 145 HB2 0.00 0.09 0.06 -0.04 1.90 2.01 2ennA17 ARG 145 HB3 0.00 0.01 -0.12 -0.04 1.80 1.65 2ennA17 ARG 145 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 2ennA17 ARG 145 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2ennA17 ARG 145 HD2 0.00 -0.01 -0.21 -0.04 3.22 2.96 2ennA17 ARG 145 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 2ennA17 ARG 146 H 0.00 0.13 0.16 -0.55 8.46 8.21 2ennA17 ARG 146 HA 0.00 0.20 0.92 -0.75 4.34 4.71 2ennA17 ARG 146 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2ennA17 ARG 146 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 2ennA17 ARG 146 HG2 0.00 0.03 0.02 -0.04 1.67 1.67 2ennA17 ARG 146 HG3 0.00 -0.05 -0.23 -0.04 1.67 1.34 2ennA17 ARG 146 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 2ennA17 ARG 146 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2ennA17 GLY 147 H 0.00 0.16 0.17 -0.55 8.43 8.22 2ennA17 GLY 147 HA2 0.00 0.19 0.76 -0.51 4.01 4.45 2ennA17 GLY 147 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 2ennA17 ALA 148 H 0.00 0.29 0.23 -0.55 8.40 8.38 2ennA17 ALA 148 HA 0.00 0.10 0.47 -0.75 4.34 4.16 2ennA17 ALA 148 HB3 0.00 0.01 -0.06 -0.04 1.41 1.33 2ennA17 ILE 149 H 0.01 0.26 0.17 -0.55 8.25 8.14 2ennA17 ILE 149 HA 0.01 0.07 0.59 -0.75 4.18 4.10 2ennA17 ILE 149 HB 0.01 0.10 -0.13 -0.04 1.89 1.83 2ennA17 ILE 149 HG12 0.01 0.15 -0.15 -0.04 1.49 1.46 2ennA17 ILE 149 HG13 0.01 -0.10 0.17 -0.04 1.21 1.25 2ennA17 ILE 149 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2ennA17 ILE 149 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2ennA17 LYS 150 H 0.01 0.15 0.16 -0.55 8.42 8.18 2ennA17 LYS 150 HA 0.02 0.13 0.82 -0.75 4.32 4.53 2ennA17 LYS 150 HB2 0.02 -0.01 0.11 -0.04 1.87 1.94 2ennA17 LYS 150 HB3 0.02 0.12 0.03 -0.04 1.79 1.92 2ennA17 LYS 150 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2ennA17 LYS 150 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.35 2ennA17 LYS 150 HD2 0.03 0.05 0.02 -0.04 1.69 1.74 2ennA17 LYS 150 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 2ennA17 LYS 150 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2ennA17 LYS 150 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2ennA17 GLN 151 H 0.02 0.12 0.20 -0.55 8.47 8.26 2ennA17 GLN 151 HA 0.01 0.19 0.85 -0.75 4.36 4.66 2ennA17 GLN 151 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2ennA17 GLN 151 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2ennA17 GLN 151 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 2ennA17 GLN 151 HG3 0.02 -0.00 -0.06 -0.04 2.39 2.31 2ennA17 GLN 151 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2ennA17 GLN 151 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2ennA17 ALA 152 H 0.01 0.24 0.17 -0.55 8.40 8.28 2ennA17 ALA 152 HA -0.00 0.12 0.77 -0.75 4.34 4.48 2ennA17 ALA 152 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2ennA17 LYS 153 H -0.08 0.27 0.16 -0.55 8.42 8.21 2ennA17 LYS 153 HA -0.05 0.09 0.58 -0.75 4.32 4.19 2ennA17 LYS 153 HB2 -0.01 0.03 0.07 -0.04 1.87 1.93 2ennA17 LYS 153 HB3 -0.00 0.07 -0.25 -0.04 1.79 1.56 2ennA17 LYS 153 HG2 0.02 -0.06 -0.13 -0.04 1.46 1.25 2ennA17 LYS 153 HG3 -0.15 0.03 -0.34 -0.04 1.46 0.95 2ennA17 LYS 153 HD2 0.06 0.04 -0.07 -0.04 1.69 1.68 2ennA17 LYS 153 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.60 2ennA17 LYS 153 HE2 0.25 -0.02 -0.08 -0.04 2.99 3.10 2ennA17 LYS 153 HE3 0.34 0.01 -0.15 -0.04 2.99 3.15 2ennA17 VAL 154 H -0.08 0.13 0.13 -0.55 8.24 7.87 2ennA17 VAL 154 HA -0.26 0.20 0.68 -0.75 4.13 3.99 2ennA17 VAL 154 HB -0.14 -0.04 0.09 -0.04 2.12 1.99 2ennA17 VAL 154 HG13 -0.29 0.04 -0.18 -0.04 0.97 0.51 2ennA17 VAL 154 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.80 2ennA17 HIS 155 H -0.25 0.38 0.23 -0.55 8.41 8.23 2ennA17 HIS 155 HA 0.04 0.11 0.78 -0.75 4.63 4.81 2ennA17 HIS 155 HB2 -0.07 -0.04 0.12 -0.04 3.26 3.23 2ennA17 HIS 155 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.16 2ennA17 HIS 155 HD2 -0.22 -0.04 -0.03 -0.04 6.97 6.63 2ennA17 HIS 155 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2ennA17 HIS 156 H 0.29 0.18 0.16 -0.55 8.41 8.50 2ennA17 HIS 156 HA -0.04 0.21 0.76 -0.75 4.63 4.81 2ennA17 HIS 156 HB2 0.01 0.01 0.19 -0.04 3.26 3.43 2ennA17 HIS 156 HB3 -0.03 -0.06 0.01 -0.04 3.20 3.08 2ennA17 HIS 156 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.78 2ennA17 HIS 156 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2ennA17 VAL 157 H -0.04 0.53 0.33 -0.55 8.24 8.51 2ennA17 VAL 157 HA 0.10 0.13 0.86 -0.75 4.13 4.47 2ennA17 VAL 157 HB 0.37 -0.01 0.04 -0.04 2.12 2.48 2ennA17 VAL 157 HG13 0.23 0.04 -0.07 -0.04 0.97 1.13 2ennA17 VAL 157 HG23 0.16 0.00 -0.32 -0.04 0.95 0.75 2ennA17 LYS 158 H 0.07 0.20 0.12 -0.55 8.42 8.26 2ennA17 LYS 158 HA 0.02 0.04 0.32 -0.75 4.32 3.94 2ennA17 LYS 158 HB2 0.33 0.00 -0.38 -0.04 1.87 1.78 2ennA17 LYS 158 HB3 0.22 0.08 0.08 -0.04 1.79 2.13 2ennA17 LYS 158 HG2 0.09 -0.10 0.08 -0.04 1.46 1.49 2ennA17 LYS 158 HG3 0.13 0.36 -0.07 -0.04 1.46 1.83 2ennA17 LYS 158 HD2 0.09 0.35 -0.02 -0.04 1.69 2.07 2ennA17 LYS 158 HD3 0.04 -0.13 0.03 -0.04 1.68 1.59 2ennA17 LYS 158 HE2 0.04 -0.06 0.04 -0.04 2.99 2.97 2ennA17 LYS 158 HE3 0.04 -0.06 0.07 -0.04 2.99 3.00 2ennA17 CYS 159 H -0.08 0.01 -0.41 -0.55 8.50 7.47 2ennA17 CYS 159 HA -0.14 -0.01 0.24 -0.75 4.58 3.90 2ennA17 CYS 159 HB2 -0.35 0.17 0.14 -0.04 2.97 2.89 2ennA17 CYS 159 HB3 -0.22 -0.03 0.26 -0.04 2.97 2.93 2ennA17 HIS 160 H -0.19 0.07 -0.08 -0.55 8.41 7.66 2ennA17 HIS 160 HA -0.28 -0.03 0.91 -0.75 4.63 4.47 2ennA17 HIS 160 HB2 -0.82 0.12 0.09 -0.04 3.26 2.62 2ennA17 HIS 160 HB3 -0.92 -0.16 0.00 -0.04 3.20 2.08 2ennA17 HIS 160 HD2 -0.01 -0.04 -0.20 -0.04 6.97 6.68 2ennA17 HIS 160 HE1 -0.02 -0.11 -0.26 -0.04 7.75 7.32 2ennA17 GLU 161 H -0.23 -0.07 0.15 -0.55 8.60 7.91 2ennA17 GLU 161 HA -0.32 0.33 0.79 -0.75 4.29 4.33 2ennA17 GLU 161 HB2 -0.15 -0.23 0.24 -0.04 2.09 1.91 2ennA17 GLU 161 HB3 -0.16 0.11 0.13 -0.04 1.99 2.03 2ennA17 GLU 161 HG2 -0.16 0.04 -0.02 -0.04 2.34 2.16 2ennA17 GLU 161 HG3 -0.42 0.07 -0.10 -0.04 2.34 1.86 2ennA17 PHE 162 H -0.31 0.48 -0.01 -0.55 8.34 7.94 2ennA17 PHE 162 HA -0.02 0.03 0.14 -0.75 4.62 4.02 2ennA17 PHE 162 HB2 -0.35 0.04 0.06 -0.04 3.15 2.86 2ennA17 PHE 162 HB3 -0.58 -0.02 -0.10 -0.04 3.06 2.32 2ennA17 PHE 162 HD2 -0.05 -0.02 -0.23 -0.04 7.28 6.95 2ennA17 PHE 162 HE2 -0.04 0.06 -0.10 -0.04 7.38 7.26 2ennA17 PHE 162 HZ -0.17 0.05 -0.11 -0.04 7.32 7.05 2ennA17 THR 163 H 0.28 0.02 0.16 -0.55 8.28 8.19 2ennA17 THR 163 HA 0.05 0.10 0.83 -0.75 4.39 4.61 2ennA17 THR 163 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 2ennA17 THR 163 HG23 -0.03 0.03 -0.32 -0.04 1.22 0.85 2ennA17 ALA 164 H 0.15 0.12 0.11 -0.55 8.40 8.24 2ennA17 ALA 164 HA -0.20 0.19 0.46 -0.75 4.34 4.05 2ennA17 ALA 164 HB3 -0.08 -0.01 0.13 -0.04 1.41 1.41 2ennA17 THR 165 H -0.44 0.46 0.35 -0.55 8.28 8.10 2ennA17 THR 165 HA -0.40 0.15 0.87 -0.75 4.39 4.25 2ennA17 THR 165 HB -0.17 0.09 -0.13 -0.04 4.32 4.07 2ennA17 THR 165 HG23 -0.77 -0.01 -0.22 -0.04 1.22 0.19 2ennA17 PHE 166 H -0.05 0.19 0.11 -0.55 8.34 8.04 2ennA17 PHE 166 HA -0.26 0.13 0.87 -0.75 4.62 4.60 2ennA17 PHE 166 HB2 -0.08 -0.02 0.12 -0.04 3.15 3.12 2ennA17 PHE 166 HB3 -0.08 0.12 -0.01 -0.04 3.06 3.05 2ennA17 PHE 166 HD2 -0.09 0.11 0.04 -0.04 7.28 7.30 2ennA17 PHE 166 HE2 -0.06 0.01 -0.03 -0.04 7.38 7.26 2ennA17 PHE 166 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.18 2ennA17 PHE 167 H -0.10 0.22 0.05 -0.55 8.34 7.96 2ennA17 PHE 167 HA 0.06 0.15 0.72 -0.75 4.62 4.80 2ennA17 PHE 167 HB2 0.03 0.06 0.14 -0.04 3.15 3.35 2ennA17 PHE 167 HB3 0.04 0.11 0.10 -0.04 3.06 3.27 2ennA17 PHE 167 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.20 2ennA17 PHE 167 HE2 -0.07 -0.05 -0.10 -0.04 7.38 7.12 2ennA17 PHE 167 HZ -0.04 -0.00 -0.30 -0.04 7.32 6.95 2ennA17 PRO 168 HA 0.14 0.04 0.32 -0.51 4.44 4.43 2ennA17 PRO 168 HB2 0.09 0.01 0.03 -0.04 2.28 2.37 2ennA17 PRO 168 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 2ennA17 PRO 168 HG2 0.12 0.02 0.01 -0.04 2.03 2.13 2ennA17 PRO 168 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 2ennA17 PRO 168 HD2 0.24 0.05 0.27 -0.04 3.68 4.20 2ennA17 PRO 168 HD3 0.14 0.41 0.27 -0.04 3.65 4.43 2ennA17 GLN 169 H 0.20 0.07 -0.54 -0.55 8.47 7.65 2ennA17 GLN 169 HA 0.14 0.19 0.87 -0.75 4.36 4.80 2ennA17 GLN 169 HB2 0.07 -0.04 -0.08 -0.04 2.15 2.06 2ennA17 GLN 169 HB3 0.06 0.06 -0.01 -0.04 2.02 2.08 2ennA17 GLN 169 HG2 0.05 -0.00 -0.07 -0.04 2.40 2.34 2ennA17 GLN 169 HG3 0.08 0.14 -0.25 -0.04 2.39 2.32 2ennA17 GLN 169 HE21 0.06 0.05 -0.13 -0.04 6.97 6.91 2ennA17 GLN 169 HE22 0.07 -0.00 -0.06 -0.04 7.69 7.66 2ennA17 PRO 170 HA 0.30 0.20 0.14 -0.51 4.44 4.56 2ennA17 PRO 170 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 2ennA17 PRO 170 HB3 0.09 -0.01 -0.02 -0.04 2.02 2.03 2ennA17 PRO 170 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2ennA17 PRO 170 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 2ennA17 PRO 170 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 2ennA17 PRO 170 HD3 0.11 0.13 0.16 -0.04 3.65 4.00 2ennA17 THR 171 H 0.03 0.64 0.43 -0.55 8.28 8.83 2ennA17 THR 171 HA -0.11 0.17 0.83 -0.75 4.39 4.53 2ennA17 THR 171 HB -0.43 -0.03 0.02 -0.04 4.32 3.83 2ennA17 THR 171 HG23 -0.51 0.00 0.00 -0.04 1.22 0.67 2ennA17 PHE 172 H -0.09 0.18 0.11 -0.55 8.34 7.98 2ennA17 PHE 172 HA -0.22 0.08 0.60 -0.75 4.62 4.33 2ennA17 PHE 172 HB2 -0.29 0.05 -0.06 -0.04 3.15 2.81 2ennA17 PHE 172 HB3 -0.27 0.02 0.00 -0.04 3.06 2.77 2ennA17 PHE 172 HD2 -0.26 0.02 -0.05 -0.04 7.28 6.95 2ennA17 PHE 172 HE2 -0.12 0.02 0.02 -0.04 7.38 7.25 2ennA17 PHE 172 HZ -0.09 0.02 0.04 -0.04 7.32 7.25 2ennA17 CYS 173 H -0.05 0.28 0.11 -0.55 8.50 8.29 2ennA17 CYS 173 HA -0.27 0.34 0.58 -0.75 4.58 4.48 2ennA17 CYS 173 HB2 -0.14 0.31 0.23 -0.04 2.97 3.33 2ennA17 CYS 173 HB3 0.12 -0.36 0.32 -0.04 2.97 3.01 2ennA17 SER 174 H -0.17 0.40 0.28 -0.55 8.46 8.42 2ennA17 SER 174 HA 0.12 0.17 0.55 -0.75 4.49 4.57 2ennA17 SER 174 HB2 -0.11 0.06 0.14 -0.04 3.95 4.00 2ennA17 SER 174 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 2ennA17 VAL 175 H 0.11 -0.22 -0.77 -0.55 8.24 6.81 2ennA17 VAL 175 HA 0.08 0.29 0.94 -0.75 4.13 4.68 2ennA17 VAL 175 HB 0.06 -0.25 0.12 -0.04 2.12 2.01 2ennA17 VAL 175 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 2ennA17 VAL 175 HG23 0.01 0.03 -0.30 -0.04 0.95 0.65 2ennA17 CYS 176 H 0.14 -0.08 0.13 -0.55 8.50 8.14 2ennA17 CYS 176 HA 0.08 0.27 0.78 -0.75 4.58 4.96 2ennA17 CYS 176 HB2 0.09 0.08 0.08 -0.04 2.97 3.18 2ennA17 CYS 176 HB3 0.10 -0.02 0.04 -0.04 2.97 3.05 2ennA17 HIS 177 H 0.26 -0.13 -0.01 -0.55 8.41 7.98 2ennA17 HIS 177 HA 0.11 0.21 0.36 -0.75 4.63 4.56 2ennA17 HIS 177 HB2 0.07 0.20 -0.31 -0.04 3.26 3.18 2ennA17 HIS 177 HB3 0.08 -0.05 0.24 -0.04 3.20 3.43 2ennA17 HIS 177 HD2 0.08 -0.09 -0.21 -0.04 6.97 6.71 2ennA17 HIS 177 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 2ennA17 GLU 178 H 0.22 -0.04 0.06 -0.55 8.60 8.29 2ennA17 GLU 178 HA 0.27 0.21 0.94 -0.75 4.29 4.96 2ennA17 GLU 178 HB2 0.27 -0.10 0.02 -0.04 2.09 2.23 2ennA17 GLU 178 HB3 0.24 0.06 0.03 -0.04 1.99 2.28 2ennA17 GLU 178 HG2 0.17 0.17 -0.64 -0.04 2.34 2.01 2ennA17 GLU 178 HG3 0.11 -0.06 -0.10 -0.04 2.34 2.25 2ennA17 PHE 179 H 0.59 0.13 0.12 -0.55 8.34 8.63 2ennA17 PHE 179 HA 0.16 0.08 0.29 -0.75 4.62 4.40 2ennA17 PHE 179 HB2 0.25 -0.02 0.12 -0.04 3.15 3.46 2ennA17 PHE 179 HB3 0.15 0.00 -0.07 -0.04 3.06 3.10 2ennA17 PHE 179 HD2 -0.17 -0.03 0.02 -0.04 7.28 7.06 2ennA17 PHE 179 HE2 -0.11 0.02 -0.01 -0.04 7.38 7.24 2ennA17 PHE 179 HZ -0.08 0.01 -0.02 -0.04 7.32 7.19 2ennA17 VAL 180 H 0.21 0.28 0.21 -0.55 8.24 8.39 2ennA17 VAL 180 HA 0.50 0.19 1.02 -0.75 4.13 5.08 2ennA17 VAL 180 HB -0.08 -0.13 0.27 -0.04 2.12 2.14 2ennA17 VAL 180 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2ennA17 VAL 180 HG23 -0.43 0.01 -0.16 -0.04 0.95 0.33 2ennA17 TRP 181 H 0.45 0.27 0.05 -0.55 7.97 8.19 2ennA17 TRP 181 HA 0.13 0.34 0.56 -0.75 4.62 4.91 2ennA17 TRP 181 HB2 0.11 0.01 -0.09 -0.04 3.23 3.22 2ennA17 TRP 181 HB3 0.15 -0.12 -0.33 -0.04 3.23 2.89 2ennA17 TRP 181 HD1 0.07 -0.01 -0.09 -0.04 7.22 7.15 2ennA17 TRP 181 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.10 2ennA17 TRP 181 HE3 0.24 -0.14 -0.41 -0.04 7.59 7.24 2ennA17 TRP 181 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 2ennA17 TRP 181 HZ3 0.15 0.06 -0.06 -0.04 7.13 7.25 2ennA17 TRP 181 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.10 2ennA17 GLY 182 H 0.22 0.14 -0.02 -0.55 8.43 8.22 2ennA17 GLY 182 HA2 -0.09 -0.07 0.35 -0.51 4.01 3.69 2ennA17 GLY 182 HA3 -0.43 0.18 0.73 -0.51 4.01 3.98 2ennA17 LEU 183 H -0.03 0.07 0.11 -0.55 8.37 7.97 2ennA17 LEU 183 HA 0.04 0.08 0.35 -0.75 4.35 4.07 2ennA17 LEU 183 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 2ennA17 LEU 183 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 2ennA17 LEU 183 HG -0.02 0.04 0.02 -0.04 1.64 1.64 2ennA17 LEU 183 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2ennA17 LEU 183 HD23 -0.03 0.00 0.00 -0.04 0.89 0.83 2ennA17 ASN 184 H -0.06 -0.04 -0.14 -0.55 8.53 7.74 2ennA17 ASN 184 HA 0.00 0.10 0.50 -0.75 4.76 4.61 2ennA17 ASN 184 HB2 -0.09 0.03 0.01 -0.04 2.88 2.80 2ennA17 ASN 184 HB3 -0.05 -0.11 0.14 -0.04 2.79 2.72 2ennA17 ASN 184 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 2ennA17 ASN 184 HD22 -0.03 0.02 0.00 -0.04 7.74 7.70 2ennA17 LYS 185 H -0.06 0.06 0.12 -0.55 8.42 7.99 2ennA17 LYS 185 HA -0.08 -0.05 0.37 -0.75 4.32 3.80 2ennA17 LYS 185 HB2 -0.12 0.29 -0.22 -0.04 1.87 1.77 2ennA17 LYS 185 HB3 -0.05 -0.03 0.24 -0.04 1.79 1.91 2ennA17 LYS 185 HG2 -0.10 -0.08 -0.01 -0.04 1.46 1.22 2ennA17 LYS 185 HG3 -0.17 0.04 -0.05 -0.04 1.46 1.24 2ennA17 LYS 185 HD2 -0.13 0.01 0.03 -0.04 1.69 1.56 2ennA17 LYS 185 HD3 -0.13 -0.02 0.07 -0.04 1.68 1.57 2ennA17 LYS 185 HE2 -0.08 -0.01 0.06 -0.04 2.99 2.93 2ennA17 LYS 185 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.90 2ennA17 GLN 186 H -0.11 -0.08 -0.08 -0.55 8.47 7.65 2ennA17 GLN 186 HA -0.23 0.14 0.27 -0.75 4.36 3.78 2ennA17 GLN 186 HB2 -0.29 -0.12 0.06 -0.04 2.15 1.76 2ennA17 GLN 186 HB3 -0.52 0.08 0.04 -0.04 2.02 1.58 2ennA17 GLN 186 HG2 -1.16 0.02 -0.17 -0.04 2.40 1.05 2ennA17 GLN 186 HG3 -0.16 0.07 -0.00 -0.04 2.39 2.26 2ennA17 GLN 186 HE21 -0.02 -0.07 0.03 -0.04 6.97 6.86 2ennA17 GLN 186 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2ennA17 GLY 187 H -0.47 0.54 0.34 -0.55 8.43 8.30 2ennA17 GLY 187 HA2 -0.22 0.08 1.01 -0.51 4.01 4.37 2ennA17 GLY 187 HA3 0.03 -0.00 0.37 -0.51 4.01 3.90 2ennA17 TYR 188 H 0.10 0.48 0.29 -0.55 8.29 8.62 2ennA17 TYR 188 HA -0.01 0.22 0.79 -0.75 4.56 4.81 2ennA17 TYR 188 HB2 -0.31 0.06 -0.11 -0.04 3.06 2.66 2ennA17 TYR 188 HB3 0.01 -0.08 -0.12 -0.04 2.98 2.75 2ennA17 TYR 188 HD2 -0.16 0.02 -0.36 -0.04 7.15 6.61 2ennA17 TYR 188 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 2ennA17 GLN 189 H 0.27 0.24 0.18 -0.55 8.47 8.61 2ennA17 GLN 189 HA 0.24 0.37 0.87 -0.75 4.36 5.09 2ennA17 GLN 189 HB2 0.34 -0.05 -0.14 -0.04 2.15 2.26 2ennA17 GLN 189 HB3 0.14 0.03 0.06 -0.04 2.02 2.22 2ennA17 GLN 189 HG2 0.10 0.15 -0.18 -0.04 2.40 2.43 2ennA17 GLN 189 HG3 0.12 -0.02 -0.29 -0.04 2.39 2.16 2ennA17 GLN 189 HE21 0.06 0.08 -0.07 -0.04 6.97 7.00 2ennA17 GLN 189 HE22 0.10 -0.03 -0.05 -0.04 7.69 7.66 2ennA17 CYS 190 H 0.14 0.26 0.07 -0.55 8.50 8.42 2ennA17 CYS 190 HA -0.10 0.19 0.15 -0.75 4.58 4.07 2ennA17 CYS 190 HB2 -0.11 0.21 0.09 -0.04 2.97 3.12 2ennA17 CYS 190 HB3 0.00 -0.28 0.11 -0.04 2.97 2.76 2ennA17 ARG 191 H -0.08 -0.08 0.24 -0.55 8.46 8.00 2ennA17 ARG 191 HA -0.01 0.28 0.73 -0.75 4.34 4.59 2ennA17 ARG 191 HB2 -0.06 -0.10 0.12 -0.04 1.90 1.82 2ennA17 ARG 191 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 2ennA17 ARG 191 HG2 -0.06 0.19 0.10 -0.04 1.67 1.86 2ennA17 ARG 191 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.57 2ennA17 ARG 191 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 2ennA17 ARG 191 HD3 -0.00 0.12 -0.12 -0.04 3.22 3.18 2ennA17 GLN 192 H -0.03 -0.18 0.08 -0.55 8.47 7.79 2ennA17 GLN 192 HA -0.01 0.32 0.78 -0.75 4.36 4.70 2ennA17 GLN 192 HB2 -0.03 -0.10 0.25 -0.04 2.15 2.23 2ennA17 GLN 192 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.02 2ennA17 GLN 192 HG2 -0.02 0.17 0.03 -0.04 2.40 2.54 2ennA17 GLN 192 HG3 -0.04 -0.07 -0.02 -0.04 2.39 2.21 2ennA17 GLN 192 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 2ennA17 GLN 192 HE22 -0.04 -0.03 -0.09 -0.04 7.69 7.49 2ennA17 CYS 193 H 0.04 0.04 0.13 -0.55 8.50 8.17 2ennA17 CYS 193 HA 0.03 0.18 0.42 -0.75 4.58 4.45 2ennA17 CYS 193 HB2 0.05 0.12 0.03 -0.04 2.97 3.12 2ennA17 CYS 193 HB3 0.08 -0.13 0.12 -0.04 2.97 3.00 2ennA17 ASN 194 H 0.02 -0.21 -0.53 -0.55 8.53 7.26 2ennA17 ASN 194 HA 0.03 0.28 0.13 -0.75 4.76 4.45 2ennA17 ASN 194 HB2 0.01 0.21 -0.14 -0.04 2.88 2.93 2ennA17 ASN 194 HB3 0.02 -0.04 0.09 -0.04 2.79 2.82 2ennA17 ASN 194 HD21 0.01 0.02 -0.83 -0.04 7.03 6.20 2ennA17 ASN 194 HD22 0.01 0.14 -0.29 -0.04 7.74 7.56 2ennA17 ALA 195 H 0.03 -0.11 -0.06 -0.55 8.40 7.71 2ennA17 ALA 195 HA -0.07 0.22 0.71 -0.75 4.34 4.45 2ennA17 ALA 195 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 2ennA17 ALA 196 H -0.23 0.20 0.19 -0.55 8.40 8.02 2ennA17 ALA 196 HA 0.03 0.40 0.90 -0.75 4.34 4.91 2ennA17 ALA 196 HB3 -0.59 0.01 0.03 -0.04 1.41 0.82 2ennA17 ILE 197 H 0.03 0.55 0.36 -0.55 8.25 8.63 2ennA17 ILE 197 HA -0.24 0.02 0.77 -0.75 4.18 3.97 2ennA17 ILE 197 HB -0.08 -0.06 0.06 -0.04 1.89 1.76 2ennA17 ILE 197 HG12 -0.08 0.07 -0.16 -0.04 1.49 1.27 2ennA17 ILE 197 HG13 -0.17 -0.02 -0.29 -0.04 1.21 0.68 2ennA17 ILE 197 HG23 -0.07 -0.03 -0.40 -0.04 0.93 0.40 2ennA17 ILE 197 HD13 -0.38 0.01 -0.24 -0.04 0.88 0.23 2ennA17 HIS 198 H -0.13 0.03 0.16 -0.55 8.41 7.92 2ennA17 HIS 198 HA -0.07 0.30 0.60 -0.75 4.63 4.71 2ennA17 HIS 198 HB2 -0.02 -0.14 0.13 -0.04 3.26 3.19 2ennA17 HIS 198 HB3 -0.05 0.00 0.15 -0.04 3.20 3.26 2ennA17 HIS 198 HD2 -0.01 0.21 0.07 -0.04 6.97 7.20 2ennA17 HIS 198 HE1 0.09 0.14 0.01 -0.04 7.75 7.95 2ennA17 LYS 199 H -0.08 0.46 0.19 -0.55 8.42 8.44 2ennA17 LYS 199 HA -0.00 0.10 0.24 -0.75 4.32 3.91 2ennA17 LYS 199 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.77 2ennA17 LYS 199 HB3 -0.02 -0.00 -0.05 -0.04 1.79 1.68 2ennA17 LYS 199 HG2 -1.35 -0.01 -0.16 -0.04 1.46 -0.10 2ennA17 LYS 199 HG3 -0.48 0.37 -0.21 -0.04 1.46 1.10 2ennA17 LYS 199 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 2ennA17 LYS 199 HD3 -0.32 -0.00 -0.07 -0.04 1.68 1.25 2ennA17 LYS 199 HE2 -0.19 -0.03 -0.02 -0.04 2.99 2.70 2ennA17 LYS 199 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 2ennA17 LYS 200 H 0.02 0.09 -0.22 -0.55 8.42 7.75 2ennA17 LYS 200 HA 0.01 0.15 0.50 -0.75 4.32 4.23 2ennA17 LYS 200 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 2ennA17 LYS 200 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2ennA17 LYS 200 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.36 2ennA17 LYS 200 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 2ennA17 LYS 200 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.62 2ennA17 LYS 200 HD3 -0.09 0.03 0.01 -0.04 1.68 1.59 2ennA17 LYS 200 HE2 -0.22 0.03 0.00 -0.04 2.99 2.77 2ennA17 LYS 200 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 2ennA17 CYS 201 H 0.06 0.07 -0.46 -0.55 8.50 7.62 2ennA17 CYS 201 HA 0.02 0.12 0.48 -0.75 4.58 4.45 2ennA17 CYS 201 HB2 0.05 -0.01 0.10 -0.04 2.97 3.07 2ennA17 CYS 201 HB3 0.05 0.01 0.12 -0.04 2.97 3.11 2ennA17 ILE 202 H -0.02 0.23 -1.12 -0.55 8.25 6.79 2ennA17 ILE 202 HA -0.30 0.13 0.48 -0.75 4.18 3.74 2ennA17 ILE 202 HB -0.09 0.08 -0.03 -0.04 1.89 1.81 2ennA17 ILE 202 HG12 -0.03 -0.01 -0.23 -0.04 1.49 1.18 2ennA17 ILE 202 HG13 -0.56 -0.03 -0.04 -0.04 1.21 0.54 2ennA17 ILE 202 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.88 2ennA17 ILE 202 HD13 -0.27 -0.01 -0.08 -0.04 0.88 0.48 2ennA17 ASP 203 H -0.01 0.20 -0.02 -0.55 8.40 8.03 2ennA17 ASP 203 HA 0.03 0.15 0.56 -0.75 4.63 4.62 2ennA17 ASP 203 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2ennA17 ASP 203 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 2ennA17 LYS 204 H 0.01 0.02 -0.43 -0.55 8.42 7.47 2ennA17 LYS 204 HA 0.03 0.16 0.45 -0.75 4.32 4.20 2ennA17 LYS 204 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 2ennA17 LYS 204 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 2ennA17 LYS 204 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 2ennA17 LYS 204 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2ennA17 LYS 204 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2ennA17 LYS 204 HD3 0.02 0.04 -0.08 -0.04 1.68 1.61 2ennA17 LYS 204 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2ennA17 LYS 204 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2ennA17 VAL 205 H 0.05 0.24 -1.18 -0.55 8.24 6.80 2ennA17 VAL 205 HA 0.05 0.08 0.80 -0.75 4.13 4.31 2ennA17 VAL 205 HB 0.16 0.07 -0.01 -0.04 2.12 2.29 2ennA17 VAL 205 HG13 0.08 -0.04 -0.19 -0.04 0.97 0.78 2ennA17 VAL 205 HG23 0.06 -0.06 -0.17 -0.04 0.95 0.73 2ennA17 ILE 206 H 0.06 0.07 0.14 -0.55 8.25 7.97 2ennA17 ILE 206 HA 0.07 0.21 0.90 -0.75 4.18 4.60 2ennA17 ILE 206 HB 0.04 -0.04 0.09 -0.04 1.89 1.94 2ennA17 ILE 206 HG12 0.04 0.00 -0.37 -0.04 1.49 1.12 2ennA17 ILE 206 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.11 2ennA17 ILE 206 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 2ennA17 ILE 206 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 2ennA17 ALA 207 H 0.06 -0.01 0.15 -0.55 8.40 8.06 2ennA17 ALA 207 HA 0.07 -0.03 0.40 -0.75 4.34 4.02 2ennA17 ALA 207 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 2ennA17 LYS 208 H 0.07 0.01 0.21 -0.55 8.42 8.16 2ennA17 LYS 208 HA 0.09 0.21 0.57 -0.75 4.32 4.43 2ennA17 LYS 208 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 2ennA17 LYS 208 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.74 2ennA17 LYS 208 HG2 -0.06 -0.05 0.12 -0.04 1.46 1.43 2ennA17 LYS 208 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 2ennA17 LYS 208 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2ennA17 LYS 208 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 2ennA17 LYS 208 HE2 -0.04 0.18 0.05 -0.04 2.99 3.14 2ennA17 LYS 208 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.86 2ennA17 CYS 209 H -0.18 0.24 0.22 -0.55 8.50 8.24 2ennA17 CYS 209 HA 0.18 0.03 0.62 -0.75 4.58 4.65 2ennA17 CYS 209 HB2 -0.72 0.30 0.27 -0.04 2.97 2.78 2ennA17 CYS 209 HB3 -0.19 -0.04 0.27 -0.04 2.97 2.97 2ennA17 THR 210 H 0.05 0.18 0.14 -0.55 8.28 8.11 2ennA17 THR 210 HA 0.00 0.25 0.86 -0.75 4.39 4.75 2ennA17 THR 210 HB 0.02 0.08 -0.03 -0.04 4.32 4.35 2ennA17 THR 210 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 2ennA17 GLY 211 H -0.00 0.13 -0.34 -0.55 8.43 7.67 2ennA17 GLY 211 HA2 0.01 0.24 0.57 -0.51 4.01 4.32 2ennA17 GLY 211 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 2ennA17 SER 212 H 0.00 0.44 -0.22 -0.55 8.46 8.13 2ennA17 SER 212 HA -0.00 0.05 0.25 -0.75 4.49 4.03 2ennA17 SER 212 HB2 -0.00 -0.03 -0.31 -0.04 3.95 3.57 2ennA17 SER 212 HB3 -0.01 0.12 0.23 -0.04 3.93 4.23 2ennA17 ALA 213 H -0.01 -0.01 -0.54 -0.55 8.40 7.29 2ennA17 ALA 213 HA -0.02 0.23 0.46 -0.75 4.34 4.26 2ennA17 ALA 213 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32