============================================================================= 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 3.480 -0.829 -13.258 -99.200 -91.000 HIS 20 0.900 -0.733 -8.385 -14.164 -99.200 -91.000 HIS 24 0.900 0.147 -9.068 -4.085 -99.200 -91.000 PHE 26 1.000 1.159 -3.858 -5.694 -99.200 -91.000 PHE 30 1.000 -1.980 11.045 -5.991 -99.200 -91.000 PHE 31 1.000 -3.667 4.278 -0.918 -99.200 -91.000 PHE 36 1.000 0.475 2.413 10.684 -99.200 -91.000 HIS 41 0.900 4.480 -3.748 9.386 -99.200 -91.000 PHE 43 1.000 2.216 6.974 10.923 -99.200 -91.000 TRP 45 1.040 1.124 11.625 5.694 -99.200 -91.000 TRP6 45 1.020 0.358 13.841 5.431 -99.200 -91.000 TYR 52 0.840 2.318 1.348 -7.519 -99.200 -91.000 HIS 62 0.900 5.407 3.924 1.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ennA12 GLY 137 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2ennA12 GLY 137 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 2ennA12 SER 138 H 0.00 0.15 0.07 -0.55 8.46 8.13 2ennA12 SER 138 HA 0.00 0.14 0.96 -0.75 4.49 4.84 2ennA12 SER 138 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 2ennA12 SER 138 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2ennA12 SER 139 H 0.00 0.11 0.12 -0.55 8.46 8.14 2ennA12 SER 139 HA 0.00 0.18 0.75 -0.75 4.49 4.66 2ennA12 SER 139 HB2 0.00 -0.09 0.11 -0.04 3.95 3.94 2ennA12 SER 139 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 2ennA12 GLY 140 H 0.00 -0.03 0.07 -0.55 8.43 7.92 2ennA12 GLY 140 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 2ennA12 GLY 140 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 2ennA12 SER 141 H 0.00 0.17 0.10 -0.55 8.46 8.19 2ennA12 SER 141 HA 0.00 0.16 0.71 -0.75 4.49 4.61 2ennA12 SER 141 HB2 0.00 0.06 -0.25 -0.04 3.95 3.72 2ennA12 SER 141 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2ennA12 SER 142 H 0.00 0.21 0.09 -0.55 8.46 8.21 2ennA12 SER 142 HA 0.00 0.07 0.72 -0.75 4.49 4.53 2ennA12 SER 142 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 2ennA12 SER 142 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2ennA12 GLY 143 H 0.00 0.19 0.09 -0.55 8.43 8.16 2ennA12 GLY 143 HA2 0.00 0.21 0.73 -0.51 4.01 4.44 2ennA12 GLY 143 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 2ennA12 GLN 144 H 0.00 0.09 -0.03 -0.55 8.47 7.99 2ennA12 GLN 144 HA 0.00 0.02 0.51 -0.75 4.36 4.13 2ennA12 GLN 144 HB2 0.00 0.09 0.07 -0.04 2.15 2.26 2ennA12 GLN 144 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2ennA12 GLN 144 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 2ennA12 GLN 144 HG3 0.00 0.07 -0.14 -0.04 2.39 2.28 2ennA12 GLN 144 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 2ennA12 GLN 144 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2ennA12 ARG 145 H 0.00 0.05 0.22 -0.55 8.46 8.18 2ennA12 ARG 145 HA 0.00 0.15 0.63 -0.75 4.34 4.36 2ennA12 ARG 145 HB2 0.00 -0.05 0.13 -0.04 1.90 1.94 2ennA12 ARG 145 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 2ennA12 ARG 145 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2ennA12 ARG 145 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 2ennA12 ARG 145 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2ennA12 ARG 145 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2ennA12 ARG 146 H 0.00 0.24 0.20 -0.55 8.46 8.35 2ennA12 ARG 146 HA 0.00 0.10 0.69 -0.75 4.34 4.37 2ennA12 ARG 146 HB2 0.00 0.01 -0.02 -0.04 1.90 1.85 2ennA12 ARG 146 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2ennA12 ARG 146 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 2ennA12 ARG 146 HG3 0.00 0.14 -0.56 -0.04 1.67 1.22 2ennA12 ARG 146 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 2ennA12 ARG 146 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2ennA12 GLY 147 H 0.00 0.07 0.13 -0.55 8.43 8.09 2ennA12 GLY 147 HA2 0.00 0.05 0.39 -0.51 4.01 3.95 2ennA12 GLY 147 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2ennA12 ALA 148 H 0.00 0.20 0.21 -0.55 8.40 8.27 2ennA12 ALA 148 HA 0.00 0.13 0.71 -0.75 4.34 4.42 2ennA12 ALA 148 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2ennA12 ILE 149 H 0.00 0.09 0.12 -0.55 8.25 7.91 2ennA12 ILE 149 HA 0.00 0.06 0.36 -0.75 4.18 3.84 2ennA12 ILE 149 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 2ennA12 ILE 149 HG12 0.00 0.02 0.10 -0.04 1.49 1.57 2ennA12 ILE 149 HG13 0.00 -0.00 0.01 -0.04 1.21 1.17 2ennA12 ILE 149 HG23 0.00 0.01 0.07 -0.04 0.93 0.97 2ennA12 ILE 149 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2ennA12 LYS 150 H 0.00 0.09 0.15 -0.55 8.42 8.11 2ennA12 LYS 150 HA 0.00 0.00 0.32 -0.75 4.32 3.89 2ennA12 LYS 150 HB2 0.00 -0.08 -0.20 -0.04 1.87 1.55 2ennA12 LYS 150 HB3 0.00 0.26 0.27 -0.04 1.79 2.29 2ennA12 LYS 150 HG2 -0.00 0.00 0.07 -0.04 1.46 1.49 2ennA12 LYS 150 HG3 0.00 0.00 0.19 -0.04 1.46 1.61 2ennA12 LYS 150 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 2ennA12 LYS 150 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2ennA12 LYS 150 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2ennA12 LYS 150 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2ennA12 GLN 151 H 0.01 0.02 -0.07 -0.55 8.47 7.88 2ennA12 GLN 151 HA 0.01 0.21 0.95 -0.75 4.36 4.77 2ennA12 GLN 151 HB2 0.01 0.19 -0.06 -0.04 2.15 2.24 2ennA12 GLN 151 HB3 0.01 -0.06 0.16 -0.04 2.02 2.09 2ennA12 GLN 151 HG2 0.01 -0.03 -0.13 -0.04 2.40 2.21 2ennA12 GLN 151 HG3 0.01 0.03 0.01 -0.04 2.39 2.39 2ennA12 GLN 151 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2ennA12 GLN 151 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2ennA12 ALA 152 H 0.01 0.36 0.05 -0.55 8.40 8.26 2ennA12 ALA 152 HA 0.01 0.07 0.42 -0.75 4.34 4.09 2ennA12 ALA 152 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 2ennA12 LYS 153 H 0.02 0.21 0.08 -0.55 8.42 8.17 2ennA12 LYS 153 HA -0.04 0.19 0.97 -0.75 4.32 4.68 2ennA12 LYS 153 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 2ennA12 LYS 153 HB3 0.03 -0.01 0.16 -0.04 1.79 1.94 2ennA12 LYS 153 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.45 2ennA12 LYS 153 HG3 -0.05 -0.01 -0.28 -0.04 1.46 1.08 2ennA12 LYS 153 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 2ennA12 LYS 153 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2ennA12 LYS 153 HE2 -0.61 -0.05 -0.19 -0.04 2.99 2.10 2ennA12 LYS 153 HE3 -0.18 -0.05 0.04 -0.04 2.99 2.76 2ennA12 VAL 154 H -0.07 0.27 0.08 -0.55 8.24 7.96 2ennA12 VAL 154 HA 0.01 0.22 0.88 -0.75 4.13 4.49 2ennA12 VAL 154 HB -0.05 -0.05 -0.04 -0.04 2.12 1.94 2ennA12 VAL 154 HG13 -0.19 0.07 -0.17 -0.04 0.97 0.65 2ennA12 VAL 154 HG23 -0.00 -0.01 -0.36 -0.04 0.95 0.54 2ennA12 HIS 155 H 0.13 0.28 0.16 -0.55 8.41 8.43 2ennA12 HIS 155 HA 0.06 0.14 0.83 -0.75 4.63 4.90 2ennA12 HIS 155 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.24 2ennA12 HIS 155 HB3 0.02 0.04 -0.01 -0.04 3.20 3.21 2ennA12 HIS 155 HD2 0.02 0.04 -0.02 -0.04 6.97 6.97 2ennA12 HIS 155 HE1 0.06 0.01 -0.05 -0.04 7.75 7.73 2ennA12 HIS 156 H 0.21 0.19 0.15 -0.55 8.41 8.41 2ennA12 HIS 156 HA -0.06 0.20 0.83 -0.75 4.63 4.85 2ennA12 HIS 156 HB2 -0.01 0.02 0.19 -0.04 3.26 3.43 2ennA12 HIS 156 HB3 -0.04 -0.05 -0.00 -0.04 3.20 3.07 2ennA12 HIS 156 HD2 -0.03 0.10 -0.04 -0.04 6.97 6.95 2ennA12 HIS 156 HE1 -0.04 0.00 -0.08 -0.04 7.75 7.59 2ennA12 VAL 157 H -0.07 0.50 0.24 -0.55 8.24 8.36 2ennA12 VAL 157 HA 0.09 0.16 0.95 -0.75 4.13 4.57 2ennA12 VAL 157 HB 0.27 0.01 0.07 -0.04 2.12 2.44 2ennA12 VAL 157 HG13 0.17 0.07 -0.07 -0.04 0.97 1.10 2ennA12 VAL 157 HG23 0.13 -0.00 -0.26 -0.04 0.95 0.77 2ennA12 LYS 158 H 0.06 0.20 0.13 -0.55 8.42 8.26 2ennA12 LYS 158 HA 0.02 0.03 0.33 -0.75 4.32 3.95 2ennA12 LYS 158 HB2 0.30 0.02 -0.38 -0.04 1.87 1.77 2ennA12 LYS 158 HB3 0.21 0.10 0.15 -0.04 1.79 2.21 2ennA12 LYS 158 HG2 0.12 0.20 0.04 -0.04 1.46 1.77 2ennA12 LYS 158 HG3 0.07 -0.10 0.10 -0.04 1.46 1.49 2ennA12 LYS 158 HD2 0.08 -0.19 0.09 -0.04 1.69 1.64 2ennA12 LYS 158 HD3 0.12 0.06 0.01 -0.04 1.68 1.84 2ennA12 LYS 158 HE2 0.06 0.14 0.13 -0.04 2.99 3.28 2ennA12 LYS 158 HE3 0.05 -0.11 0.07 -0.04 2.99 2.96 2ennA12 CYS 159 H -0.06 -0.01 -0.50 -0.55 8.50 7.38 2ennA12 CYS 159 HA -0.12 -0.02 0.20 -0.75 4.58 3.89 2ennA12 CYS 159 HB2 -0.15 -0.04 -0.27 -0.04 2.97 2.47 2ennA12 CYS 159 HB3 -0.36 0.04 0.41 -0.04 2.97 3.02 2ennA12 HIS 160 H -0.19 0.06 -0.14 -0.55 8.41 7.60 2ennA12 HIS 160 HA -0.30 -0.00 0.90 -0.75 4.63 4.47 2ennA12 HIS 160 HB2 -0.77 0.15 0.13 -0.04 3.26 2.74 2ennA12 HIS 160 HB3 -1.08 -0.15 -0.03 -0.04 3.20 1.89 2ennA12 HIS 160 HD2 0.00 0.03 -0.16 -0.04 6.97 6.80 2ennA12 HIS 160 HE1 0.00 -0.07 -0.43 -0.04 7.75 7.20 2ennA12 GLU 161 H -0.24 0.02 0.10 -0.55 8.60 7.93 2ennA12 GLU 161 HA -0.37 0.36 0.76 -0.75 4.29 4.29 2ennA12 GLU 161 HB2 -0.14 -0.20 0.24 -0.04 2.09 1.96 2ennA12 GLU 161 HB3 -0.17 0.11 0.08 -0.04 1.99 1.97 2ennA12 GLU 161 HG2 -0.55 0.06 -0.14 -0.04 2.34 1.67 2ennA12 GLU 161 HG3 -0.18 -0.05 -0.06 -0.04 2.34 2.02 2ennA12 PHE 162 H -0.40 0.45 0.05 -0.55 8.34 7.88 2ennA12 PHE 162 HA 0.02 0.07 0.06 -0.75 4.62 4.02 2ennA12 PHE 162 HB2 -0.51 0.02 0.04 -0.04 3.15 2.66 2ennA12 PHE 162 HB3 -0.34 -0.07 -0.06 -0.04 3.06 2.55 2ennA12 PHE 162 HD2 -0.13 -0.03 -0.22 -0.04 7.28 6.86 2ennA12 PHE 162 HE2 -0.07 0.04 -0.08 -0.04 7.38 7.22 2ennA12 PHE 162 HZ -0.21 0.07 -0.11 -0.04 7.32 7.03 2ennA12 THR 163 H 0.34 -0.02 0.18 -0.55 8.28 8.23 2ennA12 THR 163 HA 0.21 0.13 0.87 -0.75 4.39 4.84 2ennA12 THR 163 HB 0.10 0.03 -0.02 -0.04 4.32 4.39 2ennA12 THR 163 HG23 0.06 0.04 -0.28 -0.04 1.22 1.00 2ennA12 ALA 164 H 0.27 0.16 0.12 -0.55 8.40 8.40 2ennA12 ALA 164 HA -0.10 0.13 0.44 -0.75 4.34 4.06 2ennA12 ALA 164 HB3 0.05 0.01 0.13 -0.04 1.41 1.55 2ennA12 THR 165 H -0.22 0.15 0.23 -0.55 8.28 7.88 2ennA12 THR 165 HA -0.04 0.19 0.87 -0.75 4.39 4.65 2ennA12 THR 165 HB -0.10 0.15 -0.11 -0.04 4.32 4.23 2ennA12 THR 165 HG23 -0.73 -0.04 -0.21 -0.04 1.22 0.20 2ennA12 PHE 166 H 0.00 0.21 0.09 -0.55 8.34 8.10 2ennA12 PHE 166 HA -0.21 0.13 0.95 -0.75 4.62 4.74 2ennA12 PHE 166 HB2 -0.09 -0.03 0.15 -0.04 3.15 3.14 2ennA12 PHE 166 HB3 -0.05 0.05 -0.03 -0.04 3.06 2.99 2ennA12 PHE 166 HD2 -0.06 -0.02 -0.05 -0.04 7.28 7.10 2ennA12 PHE 166 HE2 -0.06 0.05 0.02 -0.04 7.38 7.36 2ennA12 PHE 166 HZ -0.05 -0.06 -0.07 -0.04 7.32 7.09 2ennA12 PHE 167 H -0.13 0.15 0.01 -0.55 8.34 7.81 2ennA12 PHE 167 HA 0.09 0.14 0.61 -0.75 4.62 4.71 2ennA12 PHE 167 HB2 0.07 0.04 0.15 -0.04 3.15 3.37 2ennA12 PHE 167 HB3 0.07 0.06 0.08 -0.04 3.06 3.22 2ennA12 PHE 167 HD2 0.00 0.02 -0.07 -0.04 7.28 7.19 2ennA12 PHE 167 HE2 -0.02 -0.07 -0.10 -0.04 7.38 7.15 2ennA12 PHE 167 HZ 0.03 0.06 -0.36 -0.04 7.32 7.01 2ennA12 PRO 168 HA 0.18 0.06 0.35 -0.51 4.44 4.52 2ennA12 PRO 168 HB2 0.09 0.01 0.05 -0.04 2.28 2.38 2ennA12 PRO 168 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 2ennA12 PRO 168 HG2 0.11 0.01 0.02 -0.04 2.03 2.13 2ennA12 PRO 168 HG3 0.09 0.04 0.09 -0.04 2.03 2.20 2ennA12 PRO 168 HD2 0.21 0.03 0.27 -0.04 3.68 4.14 2ennA12 PRO 168 HD3 0.12 0.42 0.36 -0.04 3.65 4.51 2ennA12 GLN 169 H 0.21 0.04 -0.53 -0.55 8.47 7.64 2ennA12 GLN 169 HA 0.06 0.21 0.88 -0.75 4.36 4.76 2ennA12 GLN 169 HB2 0.09 -0.05 -0.08 -0.04 2.15 2.08 2ennA12 GLN 169 HB3 0.04 0.07 -0.01 -0.04 2.02 2.08 2ennA12 GLN 169 HG2 0.04 0.00 -0.06 -0.04 2.40 2.34 2ennA12 GLN 169 HG3 0.05 0.13 -0.29 -0.04 2.39 2.24 2ennA12 GLN 169 HE21 0.05 0.03 -0.09 -0.04 6.97 6.92 2ennA12 GLN 169 HE22 0.07 0.00 -0.04 -0.04 7.69 7.68 2ennA12 PRO 170 HA 0.17 0.18 0.42 -0.51 4.44 4.69 2ennA12 PRO 170 HB2 0.11 -0.01 0.00 -0.04 2.28 2.34 2ennA12 PRO 170 HB3 -0.31 -0.01 0.02 -0.04 2.02 1.69 2ennA12 PRO 170 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 2ennA12 PRO 170 HG3 -0.20 0.03 0.07 -0.04 2.03 1.89 2ennA12 PRO 170 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2ennA12 PRO 170 HD3 -0.14 0.15 0.16 -0.04 3.65 3.78 2ennA12 THR 171 H 0.06 0.66 0.42 -0.55 8.28 8.87 2ennA12 THR 171 HA 0.05 0.18 0.89 -0.75 4.39 4.75 2ennA12 THR 171 HB -0.31 -0.05 -0.03 -0.04 4.32 3.89 2ennA12 THR 171 HG23 -0.17 0.01 0.07 -0.04 1.22 1.09 2ennA12 PHE 172 H 0.13 0.19 0.13 -0.55 8.34 8.23 2ennA12 PHE 172 HA -0.19 0.08 0.62 -0.75 4.62 4.38 2ennA12 PHE 172 HB2 -0.20 0.02 0.09 -0.04 3.15 3.01 2ennA12 PHE 172 HB3 -0.29 0.06 -0.13 -0.04 3.06 2.66 2ennA12 PHE 172 HD2 -0.25 0.01 -0.14 -0.04 7.28 6.86 2ennA12 PHE 172 HE2 -0.27 0.04 -0.07 -0.04 7.38 7.04 2ennA12 PHE 172 HZ -0.47 0.01 -0.05 -0.04 7.32 6.77 2ennA12 CYS 173 H -0.13 0.25 0.07 -0.55 8.50 8.14 2ennA12 CYS 173 HA -0.16 0.36 0.65 -0.75 4.58 4.68 2ennA12 CYS 173 HB2 -0.30 0.31 0.22 -0.04 2.97 3.16 2ennA12 CYS 173 HB3 0.05 -0.34 0.32 -0.04 2.97 2.95 2ennA12 SER 174 H -0.04 0.40 0.27 -0.55 8.46 8.54 2ennA12 SER 174 HA 0.12 0.17 0.56 -0.75 4.49 4.59 2ennA12 SER 174 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2ennA12 SER 174 HB3 0.04 0.01 0.20 -0.04 3.93 4.14 2ennA12 VAL 175 H 0.08 -0.22 -0.71 -0.55 8.24 6.84 2ennA12 VAL 175 HA 0.03 0.29 0.96 -0.75 4.13 4.66 2ennA12 VAL 175 HB 0.03 -0.26 0.11 -0.04 2.12 1.96 2ennA12 VAL 175 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 2ennA12 VAL 175 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 2ennA12 CYS 176 H 0.10 -0.10 0.12 -0.55 8.50 8.07 2ennA12 CYS 176 HA 0.03 0.29 0.81 -0.75 4.58 4.95 2ennA12 CYS 176 HB2 0.05 0.08 0.08 -0.04 2.97 3.14 2ennA12 CYS 176 HB3 0.06 -0.02 0.03 -0.04 2.97 3.01 2ennA12 HIS 177 H 0.20 -0.12 -0.02 -0.55 8.41 7.93 2ennA12 HIS 177 HA 0.06 0.24 0.37 -0.75 4.63 4.55 2ennA12 HIS 177 HB2 0.03 0.19 -0.34 -0.04 3.26 3.11 2ennA12 HIS 177 HB3 0.06 -0.04 0.26 -0.04 3.20 3.43 2ennA12 HIS 177 HD2 0.02 -0.00 -0.09 -0.04 6.97 6.85 2ennA12 HIS 177 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2ennA12 GLU 178 H 0.08 -0.03 0.09 -0.55 8.60 8.19 2ennA12 GLU 178 HA -0.06 0.20 0.91 -0.75 4.29 4.59 2ennA12 GLU 178 HB2 0.18 -0.12 0.02 -0.04 2.09 2.13 2ennA12 GLU 178 HB3 0.08 0.06 0.03 -0.04 1.99 2.12 2ennA12 GLU 178 HG2 0.06 0.19 -0.15 -0.04 2.34 2.39 2ennA12 GLU 178 HG3 0.07 -0.01 -0.39 -0.04 2.34 1.97 2ennA12 PHE 179 H -0.19 0.14 0.11 -0.55 8.34 7.85 2ennA12 PHE 179 HA -0.49 0.07 0.30 -0.75 4.62 3.74 2ennA12 PHE 179 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.17 2ennA12 PHE 179 HB3 0.10 0.02 -0.09 -0.04 3.06 3.04 2ennA12 PHE 179 HD2 -0.17 -0.01 -0.02 -0.04 7.28 7.04 2ennA12 PHE 179 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 2ennA12 PHE 179 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 2ennA12 VAL 180 H 0.05 0.43 0.25 -0.55 8.24 8.42 2ennA12 VAL 180 HA 0.25 0.12 1.01 -0.75 4.13 4.76 2ennA12 VAL 180 HB -0.15 -0.02 0.12 -0.04 2.12 2.03 2ennA12 VAL 180 HG13 -0.14 -0.03 -0.19 -0.04 0.97 0.57 2ennA12 VAL 180 HG23 -0.63 0.01 -0.19 -0.04 0.95 0.10 2ennA12 TRP 181 H 0.20 0.32 0.11 -0.55 7.97 8.05 2ennA12 TRP 181 HA 0.09 0.18 0.34 -0.75 4.62 4.48 2ennA12 TRP 181 HB2 0.05 0.06 -0.03 -0.04 3.23 3.28 2ennA12 TRP 181 HB3 0.05 -0.01 -0.45 -0.04 3.23 2.78 2ennA12 TRP 181 HD1 -0.00 -0.06 -0.26 -0.04 7.22 6.85 2ennA12 TRP 181 HE1 -0.11 0.00 -0.11 -0.04 10.20 9.94 2ennA12 TRP 181 HE3 0.03 0.05 -0.07 -0.04 7.59 7.55 2ennA12 TRP 181 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 2ennA12 TRP 181 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 2ennA12 TRP 181 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2ennA12 GLY 182 H 0.19 0.22 -0.03 -0.55 8.43 8.26 2ennA12 GLY 182 HA2 -1.36 -0.04 0.31 -0.51 4.01 2.41 2ennA12 GLY 182 HA3 -0.60 0.20 0.73 -0.51 4.01 3.83 2ennA12 LEU 183 H -0.32 0.13 0.10 -0.55 8.37 7.73 2ennA12 LEU 183 HA 0.06 0.13 0.43 -0.75 4.35 4.23 2ennA12 LEU 183 HB2 -0.07 -0.07 0.19 -0.04 1.64 1.65 2ennA12 LEU 183 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 2ennA12 LEU 183 HG 0.07 0.05 0.05 -0.04 1.64 1.77 2ennA12 LEU 183 HD13 0.12 -0.02 0.04 -0.04 0.93 1.03 2ennA12 LEU 183 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2ennA12 ASN 184 H -0.09 0.05 -0.05 -0.55 8.53 7.89 2ennA12 ASN 184 HA 0.05 0.19 0.57 -0.75 4.76 4.81 2ennA12 ASN 184 HB2 -0.06 -0.05 0.12 -0.04 2.88 2.85 2ennA12 ASN 184 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 2ennA12 ASN 184 HD21 -0.01 0.01 0.03 -0.04 7.03 7.03 2ennA12 ASN 184 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 2ennA12 LYS 185 H 0.05 0.54 -0.94 -0.55 8.42 7.51 2ennA12 LYS 185 HA -0.09 0.14 0.80 -0.75 4.32 4.41 2ennA12 LYS 185 HB2 -0.14 0.13 -0.27 -0.04 1.87 1.56 2ennA12 LYS 185 HB3 -0.12 -0.06 0.01 -0.04 1.79 1.59 2ennA12 LYS 185 HG2 -0.17 -0.16 -0.70 -0.04 1.46 0.38 2ennA12 LYS 185 HG3 -0.29 0.09 -0.05 -0.04 1.46 1.17 2ennA12 LYS 185 HD2 -0.14 -0.02 0.03 -0.04 1.69 1.52 2ennA12 LYS 185 HD3 -0.12 0.08 0.05 -0.04 1.68 1.65 2ennA12 LYS 185 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.82 2ennA12 LYS 185 HE3 -0.15 -0.03 -0.07 -0.04 2.99 2.70 2ennA12 GLN 186 H -0.18 0.17 0.18 -0.55 8.47 8.10 2ennA12 GLN 186 HA -0.72 0.20 0.72 -0.75 4.36 3.81 2ennA12 GLN 186 HB2 -0.50 0.09 -0.21 -0.04 2.15 1.49 2ennA12 GLN 186 HB3 -0.31 -0.07 -0.01 -0.04 2.02 1.58 2ennA12 GLN 186 HG2 -0.49 0.10 0.01 -0.04 2.40 1.97 2ennA12 GLN 186 HG3 -0.72 0.05 0.12 -0.04 2.39 1.81 2ennA12 GLN 186 HE21 -0.20 -0.04 -0.04 -0.04 6.97 6.65 2ennA12 GLN 186 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.57 2ennA12 GLY 187 H -0.43 0.39 0.20 -0.55 8.43 8.04 2ennA12 GLY 187 HA2 -0.18 0.01 0.89 -0.51 4.01 4.21 2ennA12 GLY 187 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 2ennA12 TYR 188 H 0.17 0.32 0.23 -0.55 8.29 8.46 2ennA12 TYR 188 HA 0.03 0.10 0.63 -0.75 4.56 4.56 2ennA12 TYR 188 HB2 -0.35 0.12 -0.15 -0.04 3.06 2.64 2ennA12 TYR 188 HB3 -0.34 -0.05 -0.13 -0.04 2.98 2.43 2ennA12 TYR 188 HD2 -0.13 -0.03 -0.21 -0.04 7.15 6.74 2ennA12 TYR 188 HE2 -0.07 0.00 -0.03 -0.04 6.85 6.71 2ennA12 GLN 189 H 0.36 0.11 0.16 -0.55 8.47 8.56 2ennA12 GLN 189 HA 0.33 0.36 0.87 -0.75 4.36 5.17 2ennA12 GLN 189 HB2 0.42 -0.06 -0.16 -0.04 2.15 2.30 2ennA12 GLN 189 HB3 0.19 0.05 0.08 -0.04 2.02 2.30 2ennA12 GLN 189 HG2 0.19 0.17 -0.17 -0.04 2.40 2.55 2ennA12 GLN 189 HG3 0.27 0.00 -0.21 -0.04 2.39 2.41 2ennA12 GLN 189 HE21 0.24 0.06 -0.09 -0.04 6.97 7.13 2ennA12 GLN 189 HE22 0.31 -0.02 -0.06 -0.04 7.69 7.88 2ennA12 CYS 190 H 0.27 0.26 0.04 -0.55 8.50 8.52 2ennA12 CYS 190 HA 0.02 0.21 0.09 -0.75 4.58 4.14 2ennA12 CYS 190 HB2 0.11 0.17 0.06 -0.04 2.97 3.27 2ennA12 CYS 190 HB3 0.08 -0.22 0.00 -0.04 2.97 2.79 2ennA12 ARG 191 H -0.03 0.00 0.21 -0.55 8.46 8.08 2ennA12 ARG 191 HA 0.03 0.26 0.71 -0.75 4.34 4.59 2ennA12 ARG 191 HB2 -0.03 -0.11 0.12 -0.04 1.90 1.84 2ennA12 ARG 191 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 2ennA12 ARG 191 HG2 0.02 0.08 -0.04 -0.04 1.67 1.69 2ennA12 ARG 191 HG3 -0.03 0.15 0.12 -0.04 1.67 1.86 2ennA12 ARG 191 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2ennA12 ARG 191 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2ennA12 GLN 192 H -0.00 -0.15 0.05 -0.55 8.47 7.82 2ennA12 GLN 192 HA 0.01 0.32 0.82 -0.75 4.36 4.75 2ennA12 GLN 192 HB2 -0.01 -0.13 0.19 -0.04 2.15 2.16 2ennA12 GLN 192 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.02 2ennA12 GLN 192 HG2 -0.03 0.10 -0.04 -0.04 2.40 2.39 2ennA12 GLN 192 HG3 -0.01 0.10 -0.05 -0.04 2.39 2.39 2ennA12 GLN 192 HE21 -0.01 0.12 -0.18 -0.04 6.97 6.87 2ennA12 GLN 192 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 2ennA12 CYS 193 H 0.05 0.09 0.12 -0.55 8.50 8.21 2ennA12 CYS 193 HA 0.04 0.13 0.49 -0.75 4.58 4.49 2ennA12 CYS 193 HB2 0.07 0.10 0.12 -0.04 2.97 3.22 2ennA12 CYS 193 HB3 0.10 -0.09 0.17 -0.04 2.97 3.11 2ennA12 ASN 194 H 0.06 -0.17 -0.82 -0.55 8.53 7.06 2ennA12 ASN 194 HA 0.10 0.25 0.13 -0.75 4.76 4.49 2ennA12 ASN 194 HB2 0.08 -0.04 0.13 -0.04 2.88 3.00 2ennA12 ASN 194 HB3 0.07 0.10 -0.13 -0.04 2.79 2.79 2ennA12 ASN 194 HD21 0.04 -0.09 0.04 -0.04 7.03 6.98 2ennA12 ASN 194 HD22 0.03 0.00 -0.07 -0.04 7.74 7.67 2ennA12 ALA 195 H 0.12 -0.12 -0.20 -0.55 8.40 7.65 2ennA12 ALA 195 HA 0.03 0.21 0.68 -0.75 4.34 4.52 2ennA12 ALA 195 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 2ennA12 ALA 196 H -0.05 0.21 0.20 -0.55 8.40 8.21 2ennA12 ALA 196 HA -0.00 0.42 0.96 -0.75 4.34 4.96 2ennA12 ALA 196 HB3 -0.53 0.01 0.07 -0.04 1.41 0.92 2ennA12 ILE 197 H -0.03 0.57 0.31 -0.55 8.25 8.55 2ennA12 ILE 197 HA -0.22 0.01 0.80 -0.75 4.18 4.02 2ennA12 ILE 197 HB -0.10 -0.08 0.02 -0.04 1.89 1.69 2ennA12 ILE 197 HG12 -0.31 0.03 -0.19 -0.04 1.49 0.98 2ennA12 ILE 197 HG13 -0.24 0.03 -0.33 -0.04 1.21 0.63 2ennA12 ILE 197 HG23 -0.06 -0.06 -0.46 -0.04 0.93 0.31 2ennA12 ILE 197 HD13 -0.41 -0.00 -0.35 -0.04 0.88 0.08 2ennA12 HIS 198 H -0.19 0.03 0.15 -0.55 8.41 7.86 2ennA12 HIS 198 HA -0.07 0.19 0.52 -0.75 4.63 4.51 2ennA12 HIS 198 HB2 -0.05 -0.10 0.13 -0.04 3.26 3.20 2ennA12 HIS 198 HB3 -0.07 -0.03 0.18 -0.04 3.20 3.24 2ennA12 HIS 198 HD2 -0.05 0.05 0.09 -0.04 6.97 7.01 2ennA12 HIS 198 HE1 -0.02 0.12 0.04 -0.04 7.75 7.84 2ennA12 LYS 199 H -0.04 0.30 0.23 -0.55 8.42 8.36 2ennA12 LYS 199 HA -0.03 0.15 0.31 -0.75 4.32 3.99 2ennA12 LYS 199 HB2 -0.14 -0.00 0.14 -0.04 1.87 1.82 2ennA12 LYS 199 HB3 -0.10 0.03 -0.05 -0.04 1.79 1.64 2ennA12 LYS 199 HG2 -0.84 0.01 -0.05 -0.04 1.46 0.54 2ennA12 LYS 199 HG3 -0.61 0.03 -0.19 -0.04 1.46 0.65 2ennA12 LYS 199 HD2 -0.38 0.00 -0.10 -0.04 1.69 1.17 2ennA12 LYS 199 HD3 -0.22 0.01 -0.03 -0.04 1.68 1.40 2ennA12 LYS 199 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.74 2ennA12 LYS 199 HE3 -0.13 0.02 -0.04 -0.04 2.99 2.80 2ennA12 LYS 200 H 0.00 0.07 -0.12 -0.55 8.42 7.81 2ennA12 LYS 200 HA -0.00 0.18 0.53 -0.75 4.32 4.28 2ennA12 LYS 200 HB2 -0.02 0.06 0.07 -0.04 1.87 1.94 2ennA12 LYS 200 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 2ennA12 LYS 200 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 2ennA12 LYS 200 HG3 -0.01 0.01 -0.24 -0.04 1.46 1.18 2ennA12 LYS 200 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 2ennA12 LYS 200 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 2ennA12 LYS 200 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 2ennA12 LYS 200 HE3 -0.09 0.04 -0.00 -0.04 2.99 2.89 2ennA12 CYS 201 H 0.05 0.03 -0.51 -0.55 8.50 7.52 2ennA12 CYS 201 HA 0.01 0.14 0.47 -0.75 4.58 4.45 2ennA12 CYS 201 HB2 0.04 0.00 0.04 -0.04 2.97 3.01 2ennA12 CYS 201 HB3 0.03 0.02 0.10 -0.04 2.97 3.08 2ennA12 ILE 202 H -0.01 0.19 -1.12 -0.55 8.25 6.76 2ennA12 ILE 202 HA -0.20 0.12 0.40 -0.75 4.18 3.74 2ennA12 ILE 202 HB -0.06 0.09 -0.01 -0.04 1.89 1.86 2ennA12 ILE 202 HG12 0.02 -0.01 -0.21 -0.04 1.49 1.26 2ennA12 ILE 202 HG13 -0.23 -0.02 -0.02 -0.04 1.21 0.90 2ennA12 ILE 202 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 2ennA12 ILE 202 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.46 2ennA12 ASP 203 H 0.01 0.19 -0.10 -0.55 8.40 7.95 2ennA12 ASP 203 HA 0.05 0.16 0.58 -0.75 4.63 4.66 2ennA12 ASP 203 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2ennA12 ASP 203 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 2ennA12 LYS 204 H 0.01 0.01 -0.42 -0.55 8.42 7.47 2ennA12 LYS 204 HA 0.02 0.17 0.48 -0.75 4.32 4.23 2ennA12 LYS 204 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 2ennA12 LYS 204 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2ennA12 LYS 204 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2ennA12 LYS 204 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 2ennA12 LYS 204 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2ennA12 LYS 204 HD3 0.01 0.01 -0.19 -0.04 1.68 1.47 2ennA12 LYS 204 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2ennA12 LYS 204 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2ennA12 VAL 205 H 0.05 0.25 -1.15 -0.55 8.24 6.83 2ennA12 VAL 205 HA 0.03 0.07 0.81 -0.75 4.13 4.29 2ennA12 VAL 205 HB 0.13 0.09 -0.01 -0.04 2.12 2.29 2ennA12 VAL 205 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 2ennA12 VAL 205 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2ennA12 ILE 206 H 0.04 0.09 0.13 -0.55 8.25 7.96 2ennA12 ILE 206 HA 0.06 0.20 0.84 -0.75 4.18 4.53 2ennA12 ILE 206 HB 0.03 -0.04 0.11 -0.04 1.89 1.94 2ennA12 ILE 206 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 2ennA12 ILE 206 HG13 0.03 -0.00 -0.29 -0.04 1.21 0.90 2ennA12 ILE 206 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2ennA12 ILE 206 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 2ennA12 ALA 207 H 0.05 -0.02 0.14 -0.55 8.40 8.02 2ennA12 ALA 207 HA 0.06 -0.04 0.38 -0.75 4.34 3.99 2ennA12 ALA 207 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2ennA12 LYS 208 H 0.07 0.01 0.19 -0.55 8.42 8.14 2ennA12 LYS 208 HA 0.09 0.30 0.73 -0.75 4.32 4.68 2ennA12 LYS 208 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 2ennA12 LYS 208 HB3 0.03 -0.07 0.04 -0.04 1.79 1.74 2ennA12 LYS 208 HG2 -0.04 0.07 -0.05 -0.04 1.46 1.40 2ennA12 LYS 208 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 2ennA12 LYS 208 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 2ennA12 LYS 208 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2ennA12 LYS 208 HE2 0.00 -0.07 -0.22 -0.04 2.99 2.66 2ennA12 LYS 208 HE3 -0.01 0.11 -0.11 -0.04 2.99 2.93 2ennA12 CYS 209 H -0.19 0.28 0.20 -0.55 8.50 8.24 2ennA12 CYS 209 HA 0.12 -0.00 0.77 -0.75 4.58 4.71 2ennA12 CYS 209 HB2 -0.87 0.21 0.18 -0.04 2.97 2.44 2ennA12 CYS 209 HB3 -0.23 0.01 0.28 -0.04 2.97 2.99 2ennA12 THR 210 H 0.04 0.10 0.18 -0.55 8.28 8.05 2ennA12 THR 210 HA -0.01 0.19 0.75 -0.75 4.39 4.57 2ennA12 THR 210 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 2ennA12 THR 210 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 2ennA12 GLY 211 H 0.02 -0.05 0.04 -0.55 8.43 7.89 2ennA12 GLY 211 HA2 0.01 -0.03 0.19 -0.51 4.01 3.67 2ennA12 GLY 211 HA3 0.00 0.18 0.57 -0.51 4.01 4.25 2ennA12 SER 212 H 0.02 0.20 0.11 -0.55 8.46 8.24 2ennA12 SER 212 HA 0.01 0.20 0.80 -0.75 4.49 4.75 2ennA12 SER 212 HB2 0.01 -0.01 -0.18 -0.04 3.95 3.72 2ennA12 SER 212 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2ennA12 ALA 213 H 0.01 0.10 0.04 -0.55 8.40 8.01 2ennA12 ALA 213 HA 0.01 0.09 0.14 -0.75 4.34 3.83 2ennA12 ALA 213 HB3 0.01 0.02 0.08 -0.04 1.41 1.47