============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 5.529 11.859 2.308 -99.200 -91.000 PHE 12 1.000 -8.420 14.329 -1.089 -99.200 -91.000 TYR 20 0.840 -2.646 17.167 9.373 -99.200 -91.000 PHE 26 1.000 -1.706 9.017 7.446 -99.200 -91.000 HIS 28 0.900 -4.437 14.756 0.567 -99.200 -91.000 PHE 30 1.000 -6.614 4.623 -5.052 -99.200 -91.000 HIS 31 0.900 0.865 9.857 -10.210 -99.200 -91.000 HIS 39 0.900 9.805 -7.648 9.316 -99.200 -91.000 TYR 42 0.840 2.289 -7.660 5.659 -99.200 -91.000 PHE 50 1.000 -8.628 -11.871 13.338 -99.200 -91.000 HIS 51 0.900 -5.733 -17.087 13.839 -99.200 -91.000 PHE 55 1.000 -10.490 -5.519 17.681 -99.200 -91.000 TYR 58 0.840 -0.174 -4.148 17.710 -99.200 -91.000 HIS 63 0.900 4.591 -5.179 11.033 -99.200 -91.000 PHE 64 1.000 3.298 -11.287 14.770 -99.200 -91.000 HIS 66 0.900 -5.145 -9.283 12.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgoA7 SER 151 HA -0.02 -0.05 0.23 -0.75 4.49 3.89 1rgoA7 SER 151 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 1rgoA7 SER 151 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 1rgoA7 THR 152 H -0.01 0.11 0.11 -0.55 8.28 7.95 1rgoA7 THR 152 HA 0.00 0.15 0.46 -0.75 4.39 4.25 1rgoA7 THR 152 HB -0.00 0.05 0.08 -0.04 4.32 4.40 1rgoA7 THR 152 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1rgoA7 ARG 153 H -0.01 0.00 -0.30 -0.55 8.46 7.59 1rgoA7 ARG 153 HA -0.05 0.14 0.41 -0.75 4.34 4.09 1rgoA7 ARG 153 HB2 -0.05 -0.02 0.01 -0.04 1.90 1.80 1rgoA7 ARG 153 HB3 -0.10 -0.03 0.09 -0.04 1.80 1.72 1rgoA7 ARG 153 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.54 1rgoA7 ARG 153 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 1rgoA7 ARG 153 HD2 -0.03 0.05 0.00 -0.04 3.22 3.20 1rgoA7 ARG 153 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1rgoA7 TYR 154 H 0.06 0.32 -0.69 -0.55 8.29 7.43 1rgoA7 TYR 154 HA -0.21 -0.01 0.33 -0.75 4.56 3.92 1rgoA7 TYR 154 HB2 -0.10 0.08 0.12 -0.04 3.06 3.12 1rgoA7 TYR 154 HB3 -0.09 0.03 0.11 -0.04 2.98 2.99 1rgoA7 TYR 154 HD2 -0.11 -0.04 0.01 -0.04 7.15 6.97 1rgoA7 TYR 154 HE2 -0.08 0.02 -0.07 -0.04 6.85 6.68 1rgoA7 LYS 155 H -0.49 0.69 0.33 -0.55 8.42 8.39 1rgoA7 LYS 155 HA -0.36 -0.17 0.17 -0.75 4.32 3.21 1rgoA7 LYS 155 HB2 -0.63 0.18 -0.19 -0.04 1.87 1.20 1rgoA7 LYS 155 HB3 -0.37 -0.06 -0.04 -0.04 1.79 1.28 1rgoA7 LYS 155 HG2 -0.56 -0.03 -0.53 -0.04 1.46 0.30 1rgoA7 LYS 155 HG3 -1.75 -0.03 -0.29 -0.04 1.46 -0.66 1rgoA7 LYS 155 HD2 -0.61 0.02 -0.09 -0.04 1.69 0.98 1rgoA7 LYS 155 HD3 -0.37 -0.15 -0.09 -0.04 1.68 1.03 1rgoA7 LYS 155 HE2 -0.36 0.11 -0.04 -0.04 2.99 2.65 1rgoA7 LYS 155 HE3 -0.32 0.06 -0.05 -0.04 2.99 2.64 1rgoA7 THR 156 H -0.21 0.40 -0.26 -0.55 8.28 7.65 1rgoA7 THR 156 HA -0.08 0.13 0.74 -0.75 4.39 4.42 1rgoA7 THR 156 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 1rgoA7 THR 156 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 1rgoA7 GLU 157 H -0.11 0.07 -0.03 -0.55 8.60 7.99 1rgoA7 GLU 157 HA 0.04 0.20 0.85 -0.75 4.29 4.64 1rgoA7 GLU 157 HB2 0.06 0.05 -0.09 -0.04 2.09 2.06 1rgoA7 GLU 157 HB3 0.26 -0.04 0.03 -0.04 1.99 2.19 1rgoA7 GLU 157 HG2 0.15 0.09 -0.00 -0.04 2.34 2.54 1rgoA7 GLU 157 HG3 0.09 0.02 0.08 -0.04 2.34 2.49 1rgoA7 LEU 158 H 0.07 0.15 0.09 -0.55 8.37 8.13 1rgoA7 LEU 158 HA -0.00 0.12 0.37 -0.75 4.35 4.09 1rgoA7 LEU 158 HB2 0.04 -0.03 0.06 -0.04 1.64 1.68 1rgoA7 LEU 158 HB3 0.01 0.03 -0.23 -0.04 1.64 1.40 1rgoA7 LEU 158 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 1rgoA7 LEU 158 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1rgoA7 LEU 158 HD23 -0.36 0.01 -0.12 -0.04 0.89 0.38 1rgoA7 CYS 159 H 0.06 0.76 0.12 -0.55 8.50 8.89 1rgoA7 CYS 159 HA -0.04 0.06 0.56 -0.75 4.58 4.41 1rgoA7 CYS 159 HB2 0.22 0.01 -0.37 -0.04 2.97 2.78 1rgoA7 CYS 159 HB3 0.25 0.07 -0.02 -0.04 2.97 3.23 1rgoA7 ARG 160 H -0.11 0.27 0.16 -0.55 8.46 8.22 1rgoA7 ARG 160 HA 0.00 0.07 0.29 -0.75 4.34 3.95 1rgoA7 ARG 160 HB2 -0.07 0.01 0.12 -0.04 1.90 1.92 1rgoA7 ARG 160 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 1rgoA7 ARG 160 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1rgoA7 ARG 160 HG3 -0.04 0.14 0.06 -0.04 1.67 1.79 1rgoA7 ARG 160 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 1rgoA7 ARG 160 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.16 1rgoA7 PRO 161 HA -0.01 0.09 0.40 -0.51 4.44 4.41 1rgoA7 PRO 161 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 1rgoA7 PRO 161 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1rgoA7 PRO 161 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 1rgoA7 PRO 161 HG3 -0.04 0.08 0.07 -0.04 2.03 2.10 1rgoA7 PRO 161 HD2 -0.07 -0.01 -0.03 -0.04 3.68 3.53 1rgoA7 PRO 161 HD3 -0.12 0.11 0.16 -0.04 3.65 3.76 1rgoA7 PHE 162 H 0.13 0.09 -0.39 -0.55 8.34 7.62 1rgoA7 PHE 162 HA -0.12 0.07 0.35 -0.75 4.62 4.17 1rgoA7 PHE 162 HB2 -0.30 -0.10 -0.07 -0.04 3.15 2.65 1rgoA7 PHE 162 HB3 -0.09 0.16 0.06 -0.04 3.06 3.14 1rgoA7 PHE 162 HD2 -0.28 -0.02 -0.26 -0.04 7.28 6.69 1rgoA7 PHE 162 HE2 -0.12 0.03 -0.05 -0.04 7.38 7.21 1rgoA7 PHE 162 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 1rgoA7 GLU 163 H 0.10 0.46 -0.05 -0.55 8.60 8.55 1rgoA7 GLU 163 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1rgoA7 GLU 163 HB2 0.02 0.01 0.11 -0.04 2.09 2.20 1rgoA7 GLU 163 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 1rgoA7 GLU 163 HG2 0.08 0.08 0.01 -0.04 2.34 2.47 1rgoA7 GLU 163 HG3 0.01 -0.08 -0.10 -0.04 2.34 2.13 1rgoA7 GLU 164 H -0.04 0.49 -0.22 -0.55 8.60 8.29 1rgoA7 GLU 164 HA -0.04 0.08 0.54 -0.75 4.29 4.13 1rgoA7 GLU 164 HB2 -0.03 0.01 0.14 -0.04 2.09 2.16 1rgoA7 GLU 164 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1rgoA7 GLU 164 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1rgoA7 GLU 164 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1rgoA7 SER 165 H -0.10 0.48 0.11 -0.55 8.46 8.40 1rgoA7 SER 165 HA -0.09 0.19 0.81 -0.75 4.49 4.65 1rgoA7 SER 165 HB2 -0.07 0.07 0.13 -0.04 3.95 4.04 1rgoA7 SER 165 HB3 -0.07 -0.04 0.13 -0.04 3.93 3.91 1rgoA7 GLY 166 H -0.33 0.41 0.04 -0.55 8.43 8.01 1rgoA7 GLY 166 HA2 -0.91 0.10 0.37 -0.51 4.01 3.07 1rgoA7 GLY 166 HA3 -0.35 0.05 0.43 -0.51 4.01 3.63 1rgoA7 THR 167 H -0.23 0.14 -0.29 -0.55 8.28 7.35 1rgoA7 THR 167 HA -0.02 0.16 0.79 -0.75 4.39 4.56 1rgoA7 THR 167 HB -0.06 0.13 -0.19 -0.04 4.32 4.15 1rgoA7 THR 167 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 1rgoA7 CYS 168 H 0.11 0.28 0.09 -0.55 8.50 8.43 1rgoA7 CYS 168 HA 0.13 0.14 0.69 -0.75 4.58 4.78 1rgoA7 CYS 168 HB2 0.10 0.09 -0.21 -0.04 2.97 2.90 1rgoA7 CYS 168 HB3 0.15 0.01 0.09 -0.04 2.97 3.18 1rgoA7 LYS 169 H 0.13 0.22 0.09 -0.55 8.42 8.30 1rgoA7 LYS 169 HA 0.02 0.13 0.37 -0.75 4.32 4.08 1rgoA7 LYS 169 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.81 1rgoA7 LYS 169 HB3 -0.10 0.06 0.09 -0.04 1.79 1.81 1rgoA7 LYS 169 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1rgoA7 LYS 169 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 1rgoA7 LYS 169 HD2 -0.03 0.03 0.01 -0.04 1.69 1.65 1rgoA7 LYS 169 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1rgoA7 LYS 169 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 1rgoA7 LYS 169 HE3 0.03 0.03 -0.00 -0.04 2.99 3.02 1rgoA7 TYR 170 H 0.34 -0.04 -0.42 -0.55 8.29 7.62 1rgoA7 TYR 170 HA 0.06 0.19 0.53 -0.75 4.56 4.59 1rgoA7 TYR 170 HB2 0.13 -0.05 0.02 -0.04 3.06 3.12 1rgoA7 TYR 170 HB3 0.09 0.05 -0.21 -0.04 2.98 2.87 1rgoA7 TYR 170 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.13 1rgoA7 TYR 170 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 1rgoA7 GLY 171 H 0.23 0.16 -0.25 -0.55 8.43 8.03 1rgoA7 GLY 171 HA2 0.18 0.08 0.30 -0.51 4.01 4.07 1rgoA7 GLY 171 HA3 0.11 0.07 0.32 -0.51 4.01 4.00 1rgoA7 GLU 172 H 0.07 0.16 0.19 -0.55 8.60 8.48 1rgoA7 GLU 172 HA 0.01 0.08 0.42 -0.75 4.29 4.04 1rgoA7 GLU 172 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 1rgoA7 GLU 172 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 1rgoA7 GLU 172 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1rgoA7 GLU 172 HG3 0.05 -0.06 0.09 -0.04 2.34 2.38 1rgoA7 LYS 173 H 0.10 0.34 -0.51 -0.55 8.42 7.80 1rgoA7 LYS 173 HA 0.08 0.16 0.63 -0.75 4.32 4.44 1rgoA7 LYS 173 HB2 0.14 0.11 0.06 -0.04 1.87 2.14 1rgoA7 LYS 173 HB3 0.11 -0.04 0.11 -0.04 1.79 1.93 1rgoA7 LYS 173 HG2 0.05 0.02 -0.07 -0.04 1.46 1.42 1rgoA7 LYS 173 HG3 0.06 -0.08 -0.03 -0.04 1.46 1.37 1rgoA7 LYS 173 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1rgoA7 LYS 173 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1rgoA7 LYS 173 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1rgoA7 LYS 173 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 1rgoA7 CYS 174 H 0.08 0.38 -0.47 -0.55 8.50 7.95 1rgoA7 CYS 174 HA 0.12 -0.05 0.38 -0.75 4.58 4.27 1rgoA7 CYS 174 HB2 0.22 -0.07 -0.00 -0.04 2.97 3.07 1rgoA7 CYS 174 HB3 -0.32 0.14 0.07 -0.04 2.97 2.82 1rgoA7 GLN 175 H 0.03 0.08 0.18 -0.55 8.47 8.21 1rgoA7 GLN 175 HA 0.13 0.21 0.49 -0.75 4.36 4.44 1rgoA7 GLN 175 HB2 -0.15 -0.06 0.08 -0.04 2.15 1.99 1rgoA7 GLN 175 HB3 -0.09 -0.02 0.17 -0.04 2.02 2.04 1rgoA7 GLN 175 HG2 0.04 0.01 0.10 -0.04 2.40 2.51 1rgoA7 GLN 175 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 1rgoA7 GLN 175 HE21 0.12 0.47 -0.07 -0.04 6.97 7.45 1rgoA7 GLN 175 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 1rgoA7 PHE 176 H 0.05 -0.01 -0.52 -0.55 8.34 7.31 1rgoA7 PHE 176 HA -0.16 0.16 0.88 -0.75 4.62 4.74 1rgoA7 PHE 176 HB2 -0.07 -0.12 -0.05 -0.04 3.15 2.86 1rgoA7 PHE 176 HB3 -0.07 0.10 -0.23 -0.04 3.06 2.82 1rgoA7 PHE 176 HD2 -0.10 -0.02 -0.17 -0.04 7.28 6.94 1rgoA7 PHE 176 HE2 -0.07 0.01 -0.04 -0.04 7.38 7.23 1rgoA7 PHE 176 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 1rgoA7 ALA 177 H 0.01 0.66 0.16 -0.55 8.40 8.69 1rgoA7 ALA 177 HA -0.21 0.13 0.43 -0.75 4.34 3.93 1rgoA7 ALA 177 HB3 -0.11 0.06 -0.15 -0.04 1.41 1.17 1rgoA7 HIS 178 H -0.24 0.22 0.20 -0.55 8.41 8.04 1rgoA7 HIS 178 HA -0.38 0.06 0.62 -0.75 4.63 4.19 1rgoA7 HIS 178 HB2 -0.47 0.02 0.09 -0.04 3.26 2.85 1rgoA7 HIS 178 HB3 -1.52 0.02 0.02 -0.04 3.20 1.69 1rgoA7 HIS 178 HD2 -0.21 -0.06 -0.28 -0.04 6.97 6.38 1rgoA7 HIS 178 HE1 -0.03 0.02 0.00 -0.04 7.75 7.70 1rgoA7 GLY 179 H -0.12 0.11 0.00 -0.55 8.43 7.88 1rgoA7 GLY 179 HA2 -0.17 0.25 0.73 -0.51 4.01 4.30 1rgoA7 GLY 179 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 1rgoA7 PHE 180 H -0.11 0.23 0.10 -0.55 8.34 8.00 1rgoA7 PHE 180 HA 0.01 0.11 0.35 -0.75 4.62 4.34 1rgoA7 PHE 180 HB2 0.04 0.01 0.05 -0.04 3.15 3.22 1rgoA7 PHE 180 HB3 0.02 0.08 0.08 -0.04 3.06 3.20 1rgoA7 PHE 180 HD2 0.03 0.01 0.03 -0.04 7.28 7.31 1rgoA7 PHE 180 HE2 0.04 0.02 -0.00 -0.04 7.38 7.39 1rgoA7 PHE 180 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 1rgoA7 HIS 181 H 0.22 -0.00 -0.33 -0.55 8.41 7.75 1rgoA7 HIS 181 HA 0.05 0.12 0.38 -0.75 4.63 4.43 1rgoA7 HIS 181 HB2 0.06 -0.03 0.05 -0.04 3.26 3.30 1rgoA7 HIS 181 HB3 0.02 -0.03 -0.05 -0.04 3.20 3.10 1rgoA7 HIS 181 HD2 0.00 -0.01 -0.12 -0.04 6.97 6.79 1rgoA7 HIS 181 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1rgoA7 GLU 182 H 0.01 0.32 -0.48 -0.55 8.60 7.90 1rgoA7 GLU 182 HA -0.12 0.12 0.52 -0.75 4.29 4.06 1rgoA7 GLU 182 HB2 -0.13 0.00 0.08 -0.04 2.09 2.00 1rgoA7 GLU 182 HB3 -0.18 0.05 0.06 -0.04 1.99 1.88 1rgoA7 GLU 182 HG2 -0.04 0.08 -0.05 -0.04 2.34 2.29 1rgoA7 GLU 182 HG3 -0.01 -0.12 -0.05 -0.04 2.34 2.12 1rgoA7 LEU 183 H -0.03 0.18 -0.29 -0.55 8.37 7.69 1rgoA7 LEU 183 HA -0.09 0.30 0.48 -0.75 4.35 4.29 1rgoA7 LEU 183 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 1rgoA7 LEU 183 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 1rgoA7 LEU 183 HG 0.01 -0.11 0.01 -0.04 1.64 1.51 1rgoA7 LEU 183 HD13 0.20 -0.02 0.00 -0.04 0.93 1.07 1rgoA7 LEU 183 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.66 1rgoA7 ARG 184 H -0.09 0.26 0.20 -0.55 8.46 8.28 1rgoA7 ARG 184 HA -0.06 0.08 0.51 -0.75 4.34 4.12 1rgoA7 ARG 184 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 1rgoA7 ARG 184 HB3 -0.03 -0.07 -0.02 -0.04 1.80 1.64 1rgoA7 ARG 184 HG2 -0.04 -0.07 -0.03 -0.04 1.67 1.49 1rgoA7 ARG 184 HG3 -0.10 0.21 0.03 -0.04 1.67 1.76 1rgoA7 ARG 184 HD2 0.11 -0.06 -0.04 -0.04 3.22 3.20 1rgoA7 ARG 184 HD3 0.03 0.23 -0.01 -0.04 3.22 3.43 1rgoA7 SER 185 H -0.04 0.12 0.08 -0.55 8.46 8.08 1rgoA7 SER 185 HA -0.03 0.11 0.42 -0.75 4.49 4.23 1rgoA7 SER 185 HB2 -0.03 -0.03 0.21 -0.04 3.95 4.06 1rgoA7 SER 185 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 1rgoA7 LEU 186 H -0.04 0.40 0.17 -0.55 8.37 8.35 1rgoA7 LEU 186 HA -0.03 0.06 0.77 -0.75 4.35 4.40 1rgoA7 LEU 186 HB2 -0.04 0.03 0.12 -0.04 1.64 1.70 1rgoA7 LEU 186 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.56 1rgoA7 LEU 186 HG -0.03 0.12 0.02 -0.04 1.64 1.71 1rgoA7 LEU 186 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.88 1rgoA7 LEU 186 HD23 -0.02 0.03 -0.25 -0.04 0.89 0.61 1rgoA7 THR 187 H -0.03 0.09 0.12 -0.55 8.28 7.91 1rgoA7 THR 187 HA -0.05 0.05 0.45 -0.75 4.39 4.09 1rgoA7 THR 187 HB -0.04 -0.02 0.04 -0.04 4.32 4.26 1rgoA7 THR 187 HG23 -0.04 0.04 0.03 -0.04 1.22 1.21 1rgoA7 ARG 188 H -0.08 0.07 0.13 -0.55 8.46 8.03 1rgoA7 ARG 188 HA -0.13 0.11 0.52 -0.75 4.34 4.09 1rgoA7 ARG 188 HB2 -0.14 0.01 0.06 -0.04 1.90 1.79 1rgoA7 ARG 188 HB3 -0.37 -0.01 0.08 -0.04 1.80 1.46 1rgoA7 ARG 188 HG2 -0.44 0.03 -0.01 -0.04 1.67 1.21 1rgoA7 ARG 188 HG3 -0.21 -0.00 0.02 -0.04 1.67 1.44 1rgoA7 ARG 188 HD2 -0.20 -0.01 0.00 -0.04 3.22 2.97 1rgoA7 ARG 188 HD3 -0.99 0.01 -0.01 -0.04 3.22 2.18 1rgoA7 HIS 189 H 0.11 0.08 0.13 -0.55 8.41 8.19 1rgoA7 HIS 189 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1rgoA7 HIS 189 HB2 0.03 0.06 0.14 -0.04 3.26 3.44 1rgoA7 HIS 189 HB3 0.12 -0.05 0.10 -0.04 3.20 3.33 1rgoA7 HIS 189 HD2 -0.06 0.04 0.05 -0.04 6.97 6.95 1rgoA7 HIS 189 HE1 -0.09 0.04 -0.01 -0.04 7.75 7.64 1rgoA7 PRO 190 HA -0.10 0.14 0.29 -0.51 4.44 4.27 1rgoA7 PRO 190 HB2 -0.23 -0.01 0.02 -0.04 2.28 2.02 1rgoA7 PRO 190 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1rgoA7 PRO 190 HG2 -0.25 0.02 0.08 -0.04 2.03 1.84 1rgoA7 PRO 190 HG3 -0.17 0.09 0.10 -0.04 2.03 2.00 1rgoA7 PRO 190 HD2 -1.31 0.03 0.20 -0.04 3.68 2.56 1rgoA7 PRO 190 HD3 -0.35 0.16 0.23 -0.04 3.65 3.65 1rgoA7 LYS 191 H -0.11 0.03 -0.34 -0.55 8.42 7.46 1rgoA7 LYS 191 HA 0.01 0.23 0.69 -0.75 4.32 4.50 1rgoA7 LYS 191 HB2 0.21 -0.03 0.02 -0.04 1.87 2.03 1rgoA7 LYS 191 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 1rgoA7 LYS 191 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.42 1rgoA7 LYS 191 HG3 -0.03 -0.05 -0.17 -0.04 1.46 1.16 1rgoA7 LYS 191 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.70 1rgoA7 LYS 191 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1rgoA7 LYS 191 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rgoA7 LYS 191 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1rgoA7 TYR 192 H 0.23 0.48 -0.44 -0.55 8.29 8.02 1rgoA7 TYR 192 HA 0.01 -0.03 0.38 -0.75 4.56 4.17 1rgoA7 TYR 192 HB2 0.10 -0.16 0.13 -0.04 3.06 3.09 1rgoA7 TYR 192 HB3 0.01 0.11 0.06 -0.04 2.98 3.12 1rgoA7 TYR 192 HD2 0.00 -0.03 -0.05 -0.04 7.15 7.03 1rgoA7 TYR 192 HE2 -0.11 0.03 -0.06 -0.04 6.85 6.66 1rgoA7 LYS 193 H -0.44 0.56 0.22 -0.55 8.42 8.20 1rgoA7 LYS 193 HA -0.28 -0.16 0.17 -0.75 4.32 3.30 1rgoA7 LYS 193 HB2 -0.42 0.14 -0.21 -0.04 1.87 1.34 1rgoA7 LYS 193 HB3 -0.25 -0.08 -0.01 -0.04 1.79 1.41 1rgoA7 LYS 193 HG2 -0.50 0.00 -0.57 -0.04 1.46 0.35 1rgoA7 LYS 193 HG3 -1.42 -0.01 -0.27 -0.04 1.46 -0.29 1rgoA7 LYS 193 HD2 -0.42 0.01 -0.10 -0.04 1.69 1.14 1rgoA7 LYS 193 HD3 -0.27 -0.10 -0.10 -0.04 1.68 1.17 1rgoA7 LYS 193 HE2 -0.24 -0.08 0.00 -0.04 2.99 2.64 1rgoA7 LYS 193 HE3 -0.43 0.06 -0.02 -0.04 2.99 2.56 1rgoA7 THR 194 H -0.14 0.17 0.02 -0.55 8.28 7.77 1rgoA7 THR 194 HA -0.03 0.19 0.78 -0.75 4.39 4.58 1rgoA7 THR 194 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1rgoA7 THR 194 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1rgoA7 GLU 195 H -0.01 0.03 0.14 -0.55 8.60 8.21 1rgoA7 GLU 195 HA 0.03 0.23 0.88 -0.75 4.29 4.67 1rgoA7 GLU 195 HB2 0.26 -0.05 0.05 -0.04 2.09 2.32 1rgoA7 GLU 195 HB3 0.11 0.04 0.07 -0.04 1.99 2.17 1rgoA7 GLU 195 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 1rgoA7 GLU 195 HG3 0.05 -0.04 -0.23 -0.04 2.34 2.08 1rgoA7 LEU 196 H -0.02 0.14 0.11 -0.55 8.37 8.06 1rgoA7 LEU 196 HA -0.04 0.15 0.46 -0.75 4.35 4.16 1rgoA7 LEU 196 HB2 -0.19 -0.05 0.03 -0.04 1.64 1.40 1rgoA7 LEU 196 HB3 -0.69 0.09 -0.04 -0.04 1.64 0.96 1rgoA7 LEU 196 HG -0.12 -0.04 0.06 -0.04 1.64 1.50 1rgoA7 LEU 196 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.62 1rgoA7 LEU 196 HD23 -0.17 0.02 -0.06 -0.04 0.89 0.64 1rgoA7 CYS 197 H 0.22 0.74 0.17 -0.55 8.50 9.08 1rgoA7 CYS 197 HA -0.05 0.03 0.50 -0.75 4.58 4.30 1rgoA7 CYS 197 HB2 0.35 0.10 -0.20 -0.04 2.97 3.18 1rgoA7 CYS 197 HB3 0.41 0.05 0.09 -0.04 2.97 3.49 1rgoA7 ARG 198 H -0.18 0.22 0.20 -0.55 8.46 8.15 1rgoA7 ARG 198 HA 0.02 0.13 0.27 -0.75 4.34 4.00 1rgoA7 ARG 198 HB2 -0.13 -0.05 0.11 -0.04 1.90 1.79 1rgoA7 ARG 198 HB3 -0.05 0.04 0.05 -0.04 1.80 1.80 1rgoA7 ARG 198 HG2 -0.11 0.08 0.07 -0.04 1.67 1.67 1rgoA7 ARG 198 HG3 -0.08 0.01 0.04 -0.04 1.67 1.59 1rgoA7 ARG 198 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1rgoA7 ARG 198 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 1rgoA7 THR 199 H -0.00 -0.03 -0.37 -0.55 8.28 7.32 1rgoA7 THR 199 HA 0.01 0.14 0.66 -0.75 4.39 4.45 1rgoA7 THR 199 HB 0.05 -0.07 0.14 -0.04 4.32 4.40 1rgoA7 THR 199 HG23 0.04 0.06 0.08 -0.04 1.22 1.37 1rgoA7 PHE 200 H 0.15 -0.01 -0.10 -0.55 8.34 7.84 1rgoA7 PHE 200 HA -0.18 0.11 0.15 -0.75 4.62 3.95 1rgoA7 PHE 200 HB2 -0.63 -0.08 -0.05 -0.04 3.15 2.35 1rgoA7 PHE 200 HB3 -0.07 0.11 0.05 -0.04 3.06 3.11 1rgoA7 PHE 200 HD2 -0.56 -0.00 -0.25 -0.04 7.28 6.43 1rgoA7 PHE 200 HE2 -0.13 0.03 -0.16 -0.04 7.38 7.07 1rgoA7 PHE 200 HZ -0.04 0.02 -0.06 -0.04 7.32 7.19 1rgoA7 HIS 201 H 0.30 0.51 -0.19 -0.55 8.41 8.49 1rgoA7 HIS 201 HA -0.01 0.11 0.40 -0.75 4.63 4.38 1rgoA7 HIS 201 HB2 0.05 0.05 -0.04 -0.04 3.26 3.29 1rgoA7 HIS 201 HB3 0.03 -0.01 0.07 -0.04 3.20 3.25 1rgoA7 HIS 201 HD2 0.22 0.00 0.08 -0.04 6.97 7.23 1rgoA7 HIS 201 HE1 0.11 -0.04 -0.00 -0.04 7.75 7.78 1rgoA7 THR 202 H 0.01 0.13 -0.69 -0.55 8.28 7.18 1rgoA7 THR 202 HA -0.00 0.16 0.87 -0.75 4.39 4.67 1rgoA7 THR 202 HB 0.00 -0.02 0.29 -0.04 4.32 4.55 1rgoA7 THR 202 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1rgoA7 ILE 203 H -0.03 0.50 0.27 -0.55 8.25 8.44 1rgoA7 ILE 203 HA -0.02 0.09 0.50 -0.75 4.18 3.99 1rgoA7 ILE 203 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 1rgoA7 ILE 203 HG12 0.01 -0.00 0.06 -0.04 1.49 1.51 1rgoA7 ILE 203 HG13 0.01 0.08 0.23 -0.04 1.21 1.49 1rgoA7 ILE 203 HG23 0.04 -0.01 0.06 -0.04 0.93 0.98 1rgoA7 ILE 203 HD13 0.05 -0.02 0.02 -0.04 0.88 0.89 1rgoA7 GLY 204 H -0.20 0.21 -0.33 -0.55 8.43 7.56 1rgoA7 GLY 204 HA2 -0.51 0.12 0.32 -0.51 4.01 3.43 1rgoA7 GLY 204 HA3 -0.22 0.07 0.60 -0.51 4.01 3.95 1rgoA7 PHE 205 H -0.09 0.12 -0.31 -0.55 8.34 7.51 1rgoA7 PHE 205 HA -0.12 0.15 0.67 -0.75 4.62 4.57 1rgoA7 PHE 205 HB2 -0.08 0.13 -0.26 -0.04 3.15 2.90 1rgoA7 PHE 205 HB3 -0.05 -0.01 -0.17 -0.04 3.06 2.78 1rgoA7 PHE 205 HD2 0.02 0.04 -0.07 -0.04 7.28 7.24 1rgoA7 PHE 205 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.31 1rgoA7 PHE 205 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1rgoA7 CYS 206 H -1.52 0.28 0.09 -0.55 8.50 6.80 1rgoA7 CYS 206 HA -0.16 0.19 0.69 -0.75 4.58 4.54 1rgoA7 CYS 206 HB2 -0.13 0.02 -0.21 -0.04 2.97 2.60 1rgoA7 CYS 206 HB3 -0.13 0.04 0.07 -0.04 2.97 2.91 1rgoA7 PRO 207 HA -0.05 0.14 0.35 -0.51 4.44 4.37 1rgoA7 PRO 207 HB2 -0.12 0.06 0.03 -0.04 2.28 2.21 1rgoA7 PRO 207 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1rgoA7 PRO 207 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 1rgoA7 PRO 207 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1rgoA7 PRO 207 HD2 0.12 0.04 0.21 -0.04 3.68 4.01 1rgoA7 PRO 207 HD3 0.02 0.19 0.10 -0.04 3.65 3.92 1rgoA7 TYR 208 H 0.23 -0.01 -0.39 -0.55 8.29 7.56 1rgoA7 TYR 208 HA 0.02 0.16 0.51 -0.75 4.56 4.50 1rgoA7 TYR 208 HB2 0.06 -0.04 0.01 -0.04 3.06 3.05 1rgoA7 TYR 208 HB3 0.02 0.04 -0.13 -0.04 2.98 2.87 1rgoA7 TYR 208 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.13 1rgoA7 TYR 208 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1rgoA7 GLY 209 H 0.03 0.17 -0.27 -0.55 8.43 7.82 1rgoA7 GLY 209 HA2 0.06 0.05 0.31 -0.51 4.01 3.93 1rgoA7 GLY 209 HA3 0.07 0.11 0.36 -0.51 4.01 4.05 1rgoA7 PRO 210 HA -0.06 0.08 0.41 -0.51 4.44 4.37 1rgoA7 PRO 210 HB2 0.02 0.06 0.07 -0.04 2.28 2.38 1rgoA7 PRO 210 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1rgoA7 PRO 210 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1rgoA7 PRO 210 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1rgoA7 PRO 210 HD2 0.06 0.14 0.26 -0.04 3.68 4.10 1rgoA7 PRO 210 HD3 0.07 0.10 0.20 -0.04 3.65 3.98 1rgoA7 ARG 211 H 0.03 0.28 -0.32 -0.55 8.46 7.89 1rgoA7 ARG 211 HA -0.04 0.11 0.48 -0.75 4.34 4.13 1rgoA7 ARG 211 HB2 0.07 0.15 0.05 -0.04 1.90 2.14 1rgoA7 ARG 211 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 1rgoA7 ARG 211 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1rgoA7 ARG 211 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 1rgoA7 ARG 211 HD2 0.06 0.04 0.03 -0.04 3.22 3.31 1rgoA7 ARG 211 HD3 0.06 -0.02 0.02 -0.04 3.22 3.23 1rgoA7 CYS 212 H -0.08 0.34 -0.62 -0.55 8.50 7.59 1rgoA7 CYS 212 HA -0.05 -0.04 0.37 -0.75 4.58 4.11 1rgoA7 CYS 212 HB2 0.06 -0.01 -0.01 -0.04 2.97 2.97 1rgoA7 CYS 212 HB3 -0.55 0.14 0.04 -0.04 2.97 2.56 1rgoA7 HIS 213 H -0.02 0.08 0.16 -0.55 8.41 8.09 1rgoA7 HIS 213 HA -0.27 0.20 0.53 -0.75 4.63 4.33 1rgoA7 HIS 213 HB2 -0.39 -0.04 0.11 -0.04 3.26 2.91 1rgoA7 HIS 213 HB3 -0.44 -0.04 0.17 -0.04 3.20 2.84 1rgoA7 HIS 213 HD2 -0.08 -0.05 0.07 -0.04 6.97 6.86 1rgoA7 HIS 213 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 1rgoA7 PHE 214 H -0.06 0.06 -0.51 -0.55 8.34 7.28 1rgoA7 PHE 214 HA -0.13 0.15 0.93 -0.75 4.62 4.81 1rgoA7 PHE 214 HB2 -0.05 -0.13 -0.03 -0.04 3.15 2.91 1rgoA7 PHE 214 HB3 -0.03 0.13 -0.19 -0.04 3.06 2.92 1rgoA7 PHE 214 HD2 -0.09 -0.02 -0.11 -0.04 7.28 7.01 1rgoA7 PHE 214 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 1rgoA7 PHE 214 HZ -0.07 0.02 -0.03 -0.04 7.32 7.21 1rgoA7 ILE 215 H 0.06 0.66 0.17 -0.55 8.25 8.59 1rgoA7 ILE 215 HA -0.12 0.08 0.29 -0.75 4.18 3.68 1rgoA7 ILE 215 HB 0.03 -0.13 -0.08 -0.04 1.89 1.67 1rgoA7 ILE 215 HG12 -0.07 0.13 -0.16 -0.04 1.49 1.35 1rgoA7 ILE 215 HG13 -0.06 -0.13 -0.36 -0.04 1.21 0.62 1rgoA7 ILE 215 HG23 0.04 0.04 -0.32 -0.04 0.93 0.64 1rgoA7 ILE 215 HD13 -0.02 -0.01 -0.41 -0.04 0.88 0.41 1rgoA7 HIS 216 H -0.13 0.18 0.08 -0.55 8.41 8.00 1rgoA7 HIS 216 HA -0.38 0.05 0.73 -0.75 4.63 4.28 1rgoA7 HIS 216 HB2 -0.51 0.03 0.20 -0.04 3.26 2.95 1rgoA7 HIS 216 HB3 -1.87 0.03 0.10 -0.04 3.20 1.42 1rgoA7 HIS 216 HD2 -0.09 -0.03 -0.40 -0.04 6.97 6.41 1rgoA7 HIS 216 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.63 1rgoA7 ASN 217 H -0.24 0.13 0.12 -0.55 8.53 7.99 1rgoA7 ASN 217 HA 0.10 0.13 0.75 -0.75 4.76 4.99 1rgoA7 ASN 217 HB2 0.08 -0.05 0.06 -0.04 2.88 2.93 1rgoA7 ASN 217 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 1rgoA7 ASN 217 HD21 0.05 0.55 -0.08 -0.04 7.03 7.52 1rgoA7 ASN 217 HD22 0.07 -0.08 -0.01 -0.04 7.74 7.67 1rgoA7 ALA 218 H 0.08 0.10 0.08 -0.55 8.40 8.12 1rgoA7 ALA 218 HA 0.03 0.08 0.41 -0.75 4.34 4.11 1rgoA7 ALA 218 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1rgoA7 ASP 219 H 0.02 0.17 0.13 -0.55 8.40 8.17 1rgoA7 ASP 219 HA 0.02 0.16 0.83 -0.75 4.63 4.89 1rgoA7 ASP 219 HB2 0.01 0.06 -0.03 -0.04 2.71 2.72 1rgoA7 ASP 219 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 1rgoA7 GLU 220 H 0.02 0.17 0.03 -0.55 8.60 8.27 1rgoA7 GLU 220 HA 0.02 0.13 0.27 -0.75 4.29 3.96 1rgoA7 GLU 220 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1rgoA7 GLU 220 HB3 0.02 0.03 0.06 -0.04 1.99 2.05 1rgoA7 GLU 220 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 1rgoA7 GLU 220 HG3 0.02 0.01 0.00 -0.04 2.34 2.34