============================================================================= 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 5.443 12.305 2.680 -99.200 -91.000 PHE 12 1.000 -8.533 14.384 -1.160 -99.200 -91.000 TYR 20 0.840 -2.753 17.984 9.256 -99.200 -91.000 PHE 26 1.000 -1.598 9.732 7.664 -99.200 -91.000 HIS 28 0.900 -4.529 14.946 0.475 -99.200 -91.000 PHE 30 1.000 -6.693 4.452 -4.491 -99.200 -91.000 HIS 31 0.900 0.732 9.481 -9.992 -99.200 -91.000 HIS 39 0.900 10.515 -8.726 9.265 -99.200 -91.000 TYR 42 0.840 2.940 -7.830 5.992 -99.200 -91.000 PHE 50 1.000 -8.525 -11.992 13.385 -99.200 -91.000 HIS 51 0.900 -5.741 -17.264 14.205 -99.200 -91.000 PHE 55 1.000 -10.473 -5.348 17.340 -99.200 -91.000 TYR 58 0.840 -0.300 -3.924 17.206 -99.200 -91.000 HIS 63 0.900 4.380 -5.174 10.836 -99.200 -91.000 PHE 64 1.000 3.348 -11.263 14.438 -99.200 -91.000 HIS 66 0.900 -5.363 -9.501 12.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgoA19 SER 151 HA -0.02 -0.12 0.23 -0.75 4.49 3.82 1rgoA19 SER 151 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1rgoA19 SER 151 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.94 1rgoA19 THR 152 H -0.01 0.03 0.10 -0.55 8.28 7.85 1rgoA19 THR 152 HA -0.00 0.15 0.57 -0.75 4.39 4.36 1rgoA19 THR 152 HB 0.00 -0.09 0.18 -0.04 4.32 4.37 1rgoA19 THR 152 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1rgoA19 ARG 153 H -0.01 0.11 0.12 -0.55 8.46 8.13 1rgoA19 ARG 153 HA -0.04 0.21 0.45 -0.75 4.34 4.21 1rgoA19 ARG 153 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1rgoA19 ARG 153 HB3 -0.09 -0.05 0.16 -0.04 1.80 1.78 1rgoA19 ARG 153 HG2 -0.01 0.10 -0.01 -0.04 1.67 1.71 1rgoA19 ARG 153 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1rgoA19 ARG 153 HD2 0.04 0.02 0.01 -0.04 3.22 3.26 1rgoA19 ARG 153 HD3 0.01 -0.04 0.02 -0.04 3.22 3.18 1rgoA19 TYR 154 H 0.06 -0.02 -0.67 -0.55 8.29 7.12 1rgoA19 TYR 154 HA -0.21 0.02 0.36 -0.75 4.56 3.98 1rgoA19 TYR 154 HB2 -0.10 -0.07 0.07 -0.04 3.06 2.92 1rgoA19 TYR 154 HB3 -0.09 0.04 0.04 -0.04 2.98 2.93 1rgoA19 TYR 154 HD2 -0.10 -0.02 -0.06 -0.04 7.15 6.93 1rgoA19 TYR 154 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.68 1rgoA19 LYS 155 H -0.69 0.65 0.35 -0.55 8.42 8.17 1rgoA19 LYS 155 HA -0.40 -0.16 0.18 -0.75 4.32 3.19 1rgoA19 LYS 155 HB2 -0.30 0.16 -0.22 -0.04 1.87 1.47 1rgoA19 LYS 155 HB3 -0.26 -0.03 -0.02 -0.04 1.79 1.44 1rgoA19 LYS 155 HG2 -0.59 -0.04 -0.54 -0.04 1.46 0.26 1rgoA19 LYS 155 HG3 -1.65 -0.05 -0.27 -0.04 1.46 -0.56 1rgoA19 LYS 155 HD2 -0.18 0.02 -0.09 -0.04 1.69 1.40 1rgoA19 LYS 155 HD3 -0.27 -0.13 -0.09 -0.04 1.68 1.15 1rgoA19 LYS 155 HE2 -0.39 0.11 -0.05 -0.04 2.99 2.61 1rgoA19 LYS 155 HE3 -0.44 0.03 -0.04 -0.04 2.99 2.49 1rgoA19 THR 156 H -0.23 0.33 -0.19 -0.55 8.28 7.64 1rgoA19 THR 156 HA -0.07 0.13 0.72 -0.75 4.39 4.43 1rgoA19 THR 156 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 1rgoA19 THR 156 HG23 -0.05 0.03 -0.22 -0.04 1.22 0.94 1rgoA19 GLU 157 H -0.13 0.04 -0.01 -0.55 8.60 7.95 1rgoA19 GLU 157 HA 0.03 0.22 0.86 -0.75 4.29 4.65 1rgoA19 GLU 157 HB2 0.05 0.05 -0.09 -0.04 2.09 2.06 1rgoA19 GLU 157 HB3 0.22 -0.05 0.03 -0.04 1.99 2.15 1rgoA19 GLU 157 HG2 0.14 0.09 -0.01 -0.04 2.34 2.51 1rgoA19 GLU 157 HG3 0.08 0.03 0.07 -0.04 2.34 2.48 1rgoA19 LEU 158 H 0.06 0.16 0.09 -0.55 8.37 8.13 1rgoA19 LEU 158 HA -0.02 0.12 0.35 -0.75 4.35 4.05 1rgoA19 LEU 158 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1rgoA19 LEU 158 HB3 0.00 0.03 -0.23 -0.04 1.64 1.40 1rgoA19 LEU 158 HG 0.02 0.02 -0.02 -0.04 1.64 1.61 1rgoA19 LEU 158 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1rgoA19 LEU 158 HD23 -0.40 0.01 -0.13 -0.04 0.89 0.33 1rgoA19 CYS 159 H 0.05 0.74 0.11 -0.55 8.50 8.85 1rgoA19 CYS 159 HA -0.03 0.06 0.54 -0.75 4.58 4.41 1rgoA19 CYS 159 HB2 0.18 -0.01 -0.36 -0.04 2.97 2.74 1rgoA19 CYS 159 HB3 0.26 0.07 -0.03 -0.04 2.97 3.23 1rgoA19 ARG 160 H -0.08 0.28 0.16 -0.55 8.46 8.26 1rgoA19 ARG 160 HA 0.01 0.07 0.27 -0.75 4.34 3.94 1rgoA19 ARG 160 HB2 -0.06 0.01 0.10 -0.04 1.90 1.92 1rgoA19 ARG 160 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1rgoA19 ARG 160 HG2 -0.06 0.07 0.11 -0.04 1.67 1.75 1rgoA19 ARG 160 HG3 -0.02 0.01 0.03 -0.04 1.67 1.66 1rgoA19 ARG 160 HD2 0.01 -0.05 -0.23 -0.04 3.22 2.91 1rgoA19 ARG 160 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1rgoA19 PRO 161 HA -0.01 0.09 0.40 -0.51 4.44 4.41 1rgoA19 PRO 161 HB2 0.04 0.01 0.06 -0.04 2.28 2.36 1rgoA19 PRO 161 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1rgoA19 PRO 161 HG2 -0.06 0.02 0.06 -0.04 2.03 2.02 1rgoA19 PRO 161 HG3 -0.05 0.08 0.07 -0.04 2.03 2.10 1rgoA19 PRO 161 HD2 -0.06 -0.01 -0.04 -0.04 3.68 3.53 1rgoA19 PRO 161 HD3 -0.11 0.11 0.16 -0.04 3.65 3.77 1rgoA19 PHE 162 H 0.14 0.11 -0.42 -0.55 8.34 7.61 1rgoA19 PHE 162 HA -0.11 0.06 0.36 -0.75 4.62 4.17 1rgoA19 PHE 162 HB2 -0.24 -0.11 -0.07 -0.04 3.15 2.70 1rgoA19 PHE 162 HB3 -0.05 0.17 0.05 -0.04 3.06 3.19 1rgoA19 PHE 162 HD2 -0.27 -0.01 -0.26 -0.04 7.28 6.70 1rgoA19 PHE 162 HE2 -0.12 0.03 -0.05 -0.04 7.38 7.20 1rgoA19 PHE 162 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 1rgoA19 GLU 163 H 0.10 0.44 -0.05 -0.55 8.60 8.55 1rgoA19 GLU 163 HA 0.01 0.06 0.41 -0.75 4.29 4.01 1rgoA19 GLU 163 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 1rgoA19 GLU 163 HB3 0.02 -0.02 0.01 -0.04 1.99 1.97 1rgoA19 GLU 163 HG2 0.08 0.08 -0.01 -0.04 2.34 2.45 1rgoA19 GLU 163 HG3 0.01 -0.08 -0.10 -0.04 2.34 2.13 1rgoA19 GLU 164 H -0.03 0.46 -0.23 -0.55 8.60 8.25 1rgoA19 GLU 164 HA -0.03 0.08 0.54 -0.75 4.29 4.13 1rgoA19 GLU 164 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 1rgoA19 GLU 164 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 1rgoA19 GLU 164 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1rgoA19 GLU 164 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1rgoA19 SER 165 H -0.10 0.45 0.11 -0.55 8.46 8.37 1rgoA19 SER 165 HA -0.09 0.19 0.81 -0.75 4.49 4.65 1rgoA19 SER 165 HB2 -0.07 0.08 0.14 -0.04 3.95 4.05 1rgoA19 SER 165 HB3 -0.07 -0.04 0.13 -0.04 3.93 3.91 1rgoA19 GLY 166 H -0.33 0.37 0.05 -0.55 8.43 7.97 1rgoA19 GLY 166 HA2 -0.90 0.12 0.37 -0.51 4.01 3.09 1rgoA19 GLY 166 HA3 -0.35 0.05 0.44 -0.51 4.01 3.64 1rgoA19 THR 167 H -0.24 0.14 -0.29 -0.55 8.28 7.35 1rgoA19 THR 167 HA -0.04 0.16 0.79 -0.75 4.39 4.55 1rgoA19 THR 167 HB -0.07 0.13 -0.20 -0.04 4.32 4.14 1rgoA19 THR 167 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 1rgoA19 CYS 168 H 0.10 0.28 0.08 -0.55 8.50 8.41 1rgoA19 CYS 168 HA 0.12 0.14 0.68 -0.75 4.58 4.76 1rgoA19 CYS 168 HB2 0.11 0.08 -0.21 -0.04 2.97 2.91 1rgoA19 CYS 168 HB3 0.10 0.02 0.09 -0.04 2.97 3.14 1rgoA19 LYS 169 H 0.13 0.22 0.08 -0.55 8.42 8.30 1rgoA19 LYS 169 HA 0.03 0.13 0.36 -0.75 4.32 4.08 1rgoA19 LYS 169 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.84 1rgoA19 LYS 169 HB3 -0.06 0.06 0.09 -0.04 1.79 1.83 1rgoA19 LYS 169 HG2 0.01 0.05 -0.00 -0.04 1.46 1.47 1rgoA19 LYS 169 HG3 0.05 -0.05 0.04 -0.04 1.46 1.46 1rgoA19 LYS 169 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1rgoA19 LYS 169 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1rgoA19 LYS 169 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1rgoA19 LYS 169 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 1rgoA19 TYR 170 H 0.34 -0.03 -0.40 -0.55 8.29 7.65 1rgoA19 TYR 170 HA 0.06 0.17 0.49 -0.75 4.56 4.53 1rgoA19 TYR 170 HB2 0.11 -0.05 0.02 -0.04 3.06 3.10 1rgoA19 TYR 170 HB3 0.08 0.04 -0.23 -0.04 2.98 2.83 1rgoA19 TYR 170 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.10 1rgoA19 TYR 170 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1rgoA19 GLY 171 H 0.21 0.19 -0.27 -0.55 8.43 8.02 1rgoA19 GLY 171 HA2 0.17 0.08 0.30 -0.51 4.01 4.05 1rgoA19 GLY 171 HA3 0.11 0.06 0.32 -0.51 4.01 3.99 1rgoA19 GLU 172 H 0.08 0.16 0.20 -0.55 8.60 8.49 1rgoA19 GLU 172 HA 0.03 0.09 0.42 -0.75 4.29 4.08 1rgoA19 GLU 172 HB2 0.05 0.01 0.11 -0.04 2.09 2.21 1rgoA19 GLU 172 HB3 0.04 0.04 0.13 -0.04 1.99 2.16 1rgoA19 GLU 172 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1rgoA19 GLU 172 HG3 0.05 -0.06 0.09 -0.04 2.34 2.38 1rgoA19 LYS 173 H 0.10 0.35 -0.37 -0.55 8.42 7.96 1rgoA19 LYS 173 HA 0.10 0.15 0.61 -0.75 4.32 4.42 1rgoA19 LYS 173 HB2 0.14 0.13 0.08 -0.04 1.87 2.17 1rgoA19 LYS 173 HB3 0.13 -0.05 0.12 -0.04 1.79 1.95 1rgoA19 LYS 173 HG2 0.06 0.02 -0.04 -0.04 1.46 1.46 1rgoA19 LYS 173 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 1rgoA19 LYS 173 HD2 0.04 0.02 0.02 -0.04 1.69 1.74 1rgoA19 LYS 173 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 1rgoA19 LYS 173 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1rgoA19 LYS 173 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1rgoA19 CYS 174 H 0.10 0.39 -0.55 -0.55 8.50 7.89 1rgoA19 CYS 174 HA 0.09 -0.06 0.42 -0.75 4.58 4.28 1rgoA19 CYS 174 HB2 0.21 -0.07 -0.01 -0.04 2.97 3.06 1rgoA19 CYS 174 HB3 -0.31 0.14 0.07 -0.04 2.97 2.83 1rgoA19 GLN 175 H 0.00 0.09 0.18 -0.55 8.47 8.19 1rgoA19 GLN 175 HA -0.35 0.20 0.52 -0.75 4.36 3.97 1rgoA19 GLN 175 HB2 -0.18 -0.04 0.10 -0.04 2.15 1.99 1rgoA19 GLN 175 HB3 -0.23 -0.06 0.19 -0.04 2.02 1.87 1rgoA19 GLN 175 HG2 0.19 0.08 0.00 -0.04 2.40 2.63 1rgoA19 GLN 175 HG3 0.06 0.05 0.09 -0.04 2.39 2.55 1rgoA19 GLN 175 HE21 -0.09 -0.03 0.02 -0.04 6.97 6.83 1rgoA19 GLN 175 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1rgoA19 PHE 176 H -0.06 0.03 -0.54 -0.55 8.34 7.22 1rgoA19 PHE 176 HA -0.23 0.15 0.87 -0.75 4.62 4.65 1rgoA19 PHE 176 HB2 -0.12 -0.11 -0.05 -0.04 3.15 2.83 1rgoA19 PHE 176 HB3 -0.10 0.10 -0.19 -0.04 3.06 2.83 1rgoA19 PHE 176 HD2 -0.14 -0.02 -0.16 -0.04 7.28 6.92 1rgoA19 PHE 176 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 1rgoA19 PHE 176 HZ -0.06 0.02 -0.03 -0.04 7.32 7.22 1rgoA19 ALA 177 H -0.02 0.65 0.15 -0.55 8.40 8.63 1rgoA19 ALA 177 HA -0.21 0.12 0.41 -0.75 4.34 3.91 1rgoA19 ALA 177 HB3 -0.11 0.06 -0.17 -0.04 1.41 1.15 1rgoA19 HIS 178 H -0.27 0.22 0.20 -0.55 8.41 8.02 1rgoA19 HIS 178 HA -0.39 0.06 0.60 -0.75 4.63 4.14 1rgoA19 HIS 178 HB2 -0.48 0.01 0.09 -0.04 3.26 2.85 1rgoA19 HIS 178 HB3 -1.56 0.03 0.03 -0.04 3.20 1.65 1rgoA19 HIS 178 HD2 -0.23 -0.05 -0.24 -0.04 6.97 6.40 1rgoA19 HIS 178 HE1 -0.03 0.07 0.01 -0.04 7.75 7.75 1rgoA19 GLY 179 H -0.12 0.11 -0.02 -0.55 8.43 7.86 1rgoA19 GLY 179 HA2 -0.15 0.25 0.73 -0.51 4.01 4.33 1rgoA19 GLY 179 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 1rgoA19 PHE 180 H -0.05 0.23 0.10 -0.55 8.34 8.07 1rgoA19 PHE 180 HA 0.02 0.11 0.34 -0.75 4.62 4.34 1rgoA19 PHE 180 HB2 0.05 0.01 0.04 -0.04 3.15 3.22 1rgoA19 PHE 180 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 1rgoA19 PHE 180 HD2 0.04 0.01 0.03 -0.04 7.28 7.32 1rgoA19 PHE 180 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 1rgoA19 PHE 180 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 1rgoA19 HIS 181 H 0.23 -0.01 -0.36 -0.55 8.41 7.74 1rgoA19 HIS 181 HA 0.06 0.12 0.38 -0.75 4.63 4.45 1rgoA19 HIS 181 HB2 0.06 -0.03 0.05 -0.04 3.26 3.30 1rgoA19 HIS 181 HB3 0.03 -0.04 -0.04 -0.04 3.20 3.11 1rgoA19 HIS 181 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.79 1rgoA19 HIS 181 HE1 0.02 -0.00 0.01 -0.04 7.75 7.72 1rgoA19 GLU 182 H 0.03 0.31 -0.46 -0.55 8.60 7.94 1rgoA19 GLU 182 HA -0.08 0.12 0.52 -0.75 4.29 4.10 1rgoA19 GLU 182 HB2 -0.10 -0.00 0.06 -0.04 2.09 2.01 1rgoA19 GLU 182 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 1rgoA19 GLU 182 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.31 1rgoA19 GLU 182 HG3 0.01 -0.11 -0.05 -0.04 2.34 2.15 1rgoA19 LEU 183 H -0.00 0.15 -0.30 -0.55 8.37 7.67 1rgoA19 LEU 183 HA -0.05 0.27 0.43 -0.75 4.35 4.25 1rgoA19 LEU 183 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 1rgoA19 LEU 183 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1rgoA19 LEU 183 HG 0.02 -0.11 0.00 -0.04 1.64 1.50 1rgoA19 LEU 183 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.06 1rgoA19 LEU 183 HD23 -0.01 0.05 -0.24 -0.04 0.89 0.64 1rgoA19 ARG 184 H -0.04 0.24 0.18 -0.55 8.46 8.29 1rgoA19 ARG 184 HA -0.04 0.07 0.55 -0.75 4.34 4.17 1rgoA19 ARG 184 HB2 -0.02 0.03 -0.01 -0.04 1.90 1.86 1rgoA19 ARG 184 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.72 1rgoA19 ARG 184 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1rgoA19 ARG 184 HG3 -0.01 0.17 0.03 -0.04 1.67 1.82 1rgoA19 ARG 184 HD2 0.18 -0.07 -0.05 -0.04 3.22 3.24 1rgoA19 ARG 184 HD3 0.08 0.14 -0.03 -0.04 3.22 3.37 1rgoA19 SER 185 H -0.03 0.09 0.12 -0.55 8.46 8.10 1rgoA19 SER 185 HA -0.03 0.06 0.46 -0.75 4.49 4.23 1rgoA19 SER 185 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 1rgoA19 SER 185 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 1rgoA19 LEU 186 H -0.04 0.20 0.15 -0.55 8.37 8.13 1rgoA19 LEU 186 HA -0.04 0.12 0.84 -0.75 4.35 4.52 1rgoA19 LEU 186 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.56 1rgoA19 LEU 186 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.55 1rgoA19 LEU 186 HG -0.03 0.03 -0.04 -0.04 1.64 1.56 1rgoA19 LEU 186 HD13 -0.03 0.03 -0.40 -0.04 0.93 0.49 1rgoA19 LEU 186 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 1rgoA19 THR 187 H -0.04 0.12 0.09 -0.55 8.28 7.90 1rgoA19 THR 187 HA -0.06 0.04 0.52 -0.75 4.39 4.14 1rgoA19 THR 187 HB -0.04 0.01 0.03 -0.04 4.32 4.28 1rgoA19 THR 187 HG23 -0.05 0.04 0.03 -0.04 1.22 1.20 1rgoA19 ARG 188 H -0.09 0.08 0.15 -0.55 8.46 8.04 1rgoA19 ARG 188 HA -0.18 0.14 0.62 -0.75 4.34 4.16 1rgoA19 ARG 188 HB2 -0.16 -0.02 0.10 -0.04 1.90 1.77 1rgoA19 ARG 188 HB3 -0.30 0.05 0.04 -0.04 1.80 1.54 1rgoA19 ARG 188 HG2 -0.66 0.01 0.00 -0.04 1.67 0.97 1rgoA19 ARG 188 HG3 -0.89 -0.01 0.02 -0.04 1.67 0.75 1rgoA19 ARG 188 HD2 -0.22 0.12 -0.27 -0.04 3.22 2.81 1rgoA19 ARG 188 HD3 -0.18 -0.05 0.01 -0.04 3.22 2.96 1rgoA19 HIS 189 H 0.07 0.09 0.14 -0.55 8.41 8.17 1rgoA19 HIS 189 HA -0.01 0.13 0.42 -0.75 4.63 4.42 1rgoA19 HIS 189 HB2 0.05 0.07 0.15 -0.04 3.26 3.49 1rgoA19 HIS 189 HB3 0.11 -0.07 0.09 -0.04 3.20 3.29 1rgoA19 HIS 189 HD2 -0.03 0.05 0.04 -0.04 6.97 6.99 1rgoA19 HIS 189 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.70 1rgoA19 PRO 190 HA -0.04 0.15 0.32 -0.51 4.44 4.35 1rgoA19 PRO 190 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 1rgoA19 PRO 190 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 1rgoA19 PRO 190 HG2 -0.37 -0.02 0.07 -0.04 2.03 1.67 1rgoA19 PRO 190 HG3 -0.25 0.05 0.08 -0.04 2.03 1.87 1rgoA19 PRO 190 HD2 -1.30 0.04 0.23 -0.04 3.68 2.62 1rgoA19 PRO 190 HD3 -0.30 0.20 0.20 -0.04 3.65 3.71 1rgoA19 LYS 191 H 0.44 0.03 -0.36 -0.55 8.42 7.97 1rgoA19 LYS 191 HA 0.05 0.23 0.70 -0.75 4.32 4.55 1rgoA19 LYS 191 HB2 0.19 -0.03 -0.00 -0.04 1.87 1.99 1rgoA19 LYS 191 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1rgoA19 LYS 191 HG2 0.05 0.07 -0.08 -0.04 1.46 1.46 1rgoA19 LYS 191 HG3 0.10 -0.05 -0.14 -0.04 1.46 1.33 1rgoA19 LYS 191 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 1rgoA19 LYS 191 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1rgoA19 LYS 191 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1rgoA19 LYS 191 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 1rgoA19 TYR 192 H 0.25 0.44 -0.42 -0.55 8.29 8.00 1rgoA19 TYR 192 HA -0.10 -0.02 0.39 -0.75 4.56 4.08 1rgoA19 TYR 192 HB2 0.05 -0.12 0.13 -0.04 3.06 3.09 1rgoA19 TYR 192 HB3 -0.01 0.08 0.04 -0.04 2.98 3.05 1rgoA19 TYR 192 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.03 1rgoA19 TYR 192 HE2 -0.25 0.01 -0.08 -0.04 6.85 6.49 1rgoA19 LYS 193 H -0.56 0.58 0.26 -0.55 8.42 8.15 1rgoA19 LYS 193 HA -0.32 -0.15 0.17 -0.75 4.32 3.26 1rgoA19 LYS 193 HB2 -0.31 0.14 -0.19 -0.04 1.87 1.46 1rgoA19 LYS 193 HB3 -0.24 -0.06 -0.03 -0.04 1.79 1.43 1rgoA19 LYS 193 HG2 -0.57 0.01 -0.48 -0.04 1.46 0.37 1rgoA19 LYS 193 HG3 -1.59 -0.07 -0.29 -0.04 1.46 -0.54 1rgoA19 LYS 193 HD2 -0.56 0.11 -0.08 -0.04 1.69 1.11 1rgoA19 LYS 193 HD3 -0.29 -0.02 -0.12 -0.04 1.68 1.20 1rgoA19 LYS 193 HE2 -0.33 0.11 -0.05 -0.04 2.99 2.68 1rgoA19 LYS 193 HE3 -0.22 -0.01 -0.02 -0.04 2.99 2.70 1rgoA19 THR 194 H -0.17 0.22 -0.03 -0.55 8.28 7.75 1rgoA19 THR 194 HA -0.04 0.19 0.78 -0.75 4.39 4.57 1rgoA19 THR 194 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1rgoA19 THR 194 HG23 -0.00 0.04 -0.19 -0.04 1.22 1.01 1rgoA19 GLU 195 H -0.05 0.03 0.12 -0.55 8.60 8.16 1rgoA19 GLU 195 HA 0.02 0.23 0.88 -0.75 4.29 4.66 1rgoA19 GLU 195 HB2 0.24 -0.05 0.05 -0.04 2.09 2.29 1rgoA19 GLU 195 HB3 0.11 0.04 0.06 -0.04 1.99 2.16 1rgoA19 GLU 195 HG2 0.04 -0.03 -0.23 -0.04 2.34 2.07 1rgoA19 GLU 195 HG3 0.09 -0.01 -0.02 -0.04 2.34 2.35 1rgoA19 LEU 196 H -0.02 0.13 0.11 -0.55 8.37 8.05 1rgoA19 LEU 196 HA -0.04 0.18 0.46 -0.75 4.35 4.20 1rgoA19 LEU 196 HB2 -0.19 -0.06 0.05 -0.04 1.64 1.39 1rgoA19 LEU 196 HB3 -0.71 0.10 -0.03 -0.04 1.64 0.96 1rgoA19 LEU 196 HG -0.11 -0.05 0.05 -0.04 1.64 1.50 1rgoA19 LEU 196 HD13 -0.24 0.01 -0.01 -0.04 0.93 0.64 1rgoA19 LEU 196 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.68 1rgoA19 CYS 197 H 0.20 0.74 0.15 -0.55 8.50 9.03 1rgoA19 CYS 197 HA 0.01 0.01 0.46 -0.75 4.58 4.31 1rgoA19 CYS 197 HB2 0.35 0.04 -0.27 -0.04 2.97 3.05 1rgoA19 CYS 197 HB3 0.43 0.10 -0.01 -0.04 2.97 3.46 1rgoA19 ARG 198 H -0.13 0.19 0.19 -0.55 8.46 8.16 1rgoA19 ARG 198 HA 0.02 0.14 0.30 -0.75 4.34 4.04 1rgoA19 ARG 198 HB2 -0.10 -0.08 0.16 -0.04 1.90 1.83 1rgoA19 ARG 198 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.76 1rgoA19 ARG 198 HG2 -0.04 0.04 0.02 -0.04 1.67 1.66 1rgoA19 ARG 198 HG3 -0.09 0.08 0.08 -0.04 1.67 1.69 1rgoA19 ARG 198 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 1rgoA19 ARG 198 HD3 -0.05 0.03 0.02 -0.04 3.22 3.17 1rgoA19 THR 199 H -0.01 0.07 -0.07 -0.55 8.28 7.72 1rgoA19 THR 199 HA 0.02 0.06 0.44 -0.75 4.39 4.15 1rgoA19 THR 199 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 1rgoA19 THR 199 HG23 0.04 0.06 0.09 -0.04 1.22 1.37 1rgoA19 PHE 200 H 0.17 -0.01 -0.29 -0.55 8.34 7.66 1rgoA19 PHE 200 HA -0.17 0.07 0.12 -0.75 4.62 3.88 1rgoA19 PHE 200 HB2 -0.53 -0.10 -0.06 -0.04 3.15 2.41 1rgoA19 PHE 200 HB3 0.00 0.14 0.02 -0.04 3.06 3.19 1rgoA19 PHE 200 HD2 -0.50 0.01 -0.22 -0.04 7.28 6.52 1rgoA19 PHE 200 HE2 -0.14 0.02 -0.14 -0.04 7.38 7.08 1rgoA19 PHE 200 HZ -0.05 0.00 -0.06 -0.04 7.32 7.18 1rgoA19 HIS 201 H 0.32 0.56 -0.18 -0.55 8.41 8.56 1rgoA19 HIS 201 HA -0.04 0.08 0.45 -0.75 4.63 4.37 1rgoA19 HIS 201 HB2 0.05 0.06 0.02 -0.04 3.26 3.35 1rgoA19 HIS 201 HB3 0.03 -0.04 0.10 -0.04 3.20 3.25 1rgoA19 HIS 201 HD2 0.26 -0.00 0.06 -0.04 6.97 7.25 1rgoA19 HIS 201 HE1 0.11 -0.05 -0.01 -0.04 7.75 7.76 1rgoA19 THR 202 H 0.01 0.22 -0.47 -0.55 8.28 7.49 1rgoA19 THR 202 HA -0.00 0.16 0.90 -0.75 4.39 4.69 1rgoA19 THR 202 HB 0.01 -0.08 0.18 -0.04 4.32 4.39 1rgoA19 THR 202 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1rgoA19 ILE 203 H -0.03 0.47 0.29 -0.55 8.25 8.44 1rgoA19 ILE 203 HA -0.02 0.09 0.53 -0.75 4.18 4.03 1rgoA19 ILE 203 HB 0.03 0.01 0.08 -0.04 1.89 1.98 1rgoA19 ILE 203 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 1rgoA19 ILE 203 HG13 0.01 0.06 0.23 -0.04 1.21 1.47 1rgoA19 ILE 203 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1rgoA19 ILE 203 HD13 0.05 -0.02 0.02 -0.04 0.88 0.89 1rgoA19 GLY 204 H -0.19 0.20 -0.34 -0.55 8.43 7.55 1rgoA19 GLY 204 HA2 -0.50 0.14 0.33 -0.51 4.01 3.47 1rgoA19 GLY 204 HA3 -0.21 0.05 0.55 -0.51 4.01 3.89 1rgoA19 PHE 205 H -0.09 0.15 -0.29 -0.55 8.34 7.56 1rgoA19 PHE 205 HA -0.09 0.13 0.62 -0.75 4.62 4.53 1rgoA19 PHE 205 HB2 -0.08 0.14 -0.25 -0.04 3.15 2.92 1rgoA19 PHE 205 HB3 -0.05 -0.01 -0.17 -0.04 3.06 2.79 1rgoA19 PHE 205 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1rgoA19 PHE 205 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.30 1rgoA19 PHE 205 HZ 0.03 0.01 -0.03 -0.04 7.32 7.28 1rgoA19 CYS 206 H -1.51 0.28 0.09 -0.55 8.50 6.81 1rgoA19 CYS 206 HA -0.15 0.19 0.72 -0.75 4.58 4.59 1rgoA19 CYS 206 HB2 -0.06 0.03 -0.25 -0.04 2.97 2.65 1rgoA19 CYS 206 HB3 -0.05 0.03 0.07 -0.04 2.97 2.99 1rgoA19 PRO 207 HA -0.10 0.14 0.38 -0.51 4.44 4.35 1rgoA19 PRO 207 HB2 -0.22 0.06 0.05 -0.04 2.28 2.13 1rgoA19 PRO 207 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1rgoA19 PRO 207 HG2 -0.28 0.03 0.02 -0.04 2.03 1.76 1rgoA19 PRO 207 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 1rgoA19 PRO 207 HD2 0.08 0.04 0.21 -0.04 3.68 3.97 1rgoA19 PRO 207 HD3 -0.02 0.19 0.10 -0.04 3.65 3.88 1rgoA19 TYR 208 H 0.14 -0.00 -0.38 -0.55 8.29 7.49 1rgoA19 TYR 208 HA 0.03 0.19 0.60 -0.75 4.56 4.64 1rgoA19 TYR 208 HB2 0.08 -0.04 0.00 -0.04 3.06 3.05 1rgoA19 TYR 208 HB3 0.06 0.06 -0.12 -0.04 2.98 2.93 1rgoA19 TYR 208 HD2 0.07 -0.00 -0.01 -0.04 7.15 7.16 1rgoA19 TYR 208 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 1rgoA19 GLY 209 H 0.01 0.22 -0.26 -0.55 8.43 7.85 1rgoA19 GLY 209 HA2 0.07 0.05 0.31 -0.51 4.01 3.94 1rgoA19 GLY 209 HA3 0.07 0.10 0.32 -0.51 4.01 3.99 1rgoA19 PRO 210 HA -0.09 0.09 0.45 -0.51 4.44 4.38 1rgoA19 PRO 210 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 1rgoA19 PRO 210 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 1rgoA19 PRO 210 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1rgoA19 PRO 210 HG3 0.05 0.03 0.10 -0.04 2.03 2.16 1rgoA19 PRO 210 HD2 0.06 0.13 0.25 -0.04 3.68 4.08 1rgoA19 PRO 210 HD3 0.07 0.09 0.20 -0.04 3.65 3.98 1rgoA19 ARG 211 H 0.03 0.28 -0.30 -0.55 8.46 7.92 1rgoA19 ARG 211 HA -0.02 0.11 0.53 -0.75 4.34 4.20 1rgoA19 ARG 211 HB2 0.10 0.16 0.08 -0.04 1.90 2.20 1rgoA19 ARG 211 HB3 0.05 -0.06 0.13 -0.04 1.80 1.89 1rgoA19 ARG 211 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 1rgoA19 ARG 211 HG3 0.03 0.02 -0.01 -0.04 1.67 1.67 1rgoA19 ARG 211 HD2 0.06 -0.04 0.01 -0.04 3.22 3.20 1rgoA19 ARG 211 HD3 0.05 -0.10 0.02 -0.04 3.22 3.15 1rgoA19 CYS 212 H -0.08 0.33 -0.61 -0.55 8.50 7.59 1rgoA19 CYS 212 HA 0.04 -0.04 0.36 -0.75 4.58 4.19 1rgoA19 CYS 212 HB2 0.08 -0.01 -0.05 -0.04 2.97 2.96 1rgoA19 CYS 212 HB3 -0.49 0.13 0.05 -0.04 2.97 2.62 1rgoA19 HIS 213 H 0.14 0.08 0.16 -0.55 8.41 8.24 1rgoA19 HIS 213 HA -0.37 0.20 0.51 -0.75 4.63 4.22 1rgoA19 HIS 213 HB2 -0.30 -0.04 0.10 -0.04 3.26 2.99 1rgoA19 HIS 213 HB3 -0.36 -0.06 0.19 -0.04 3.20 2.93 1rgoA19 HIS 213 HD2 -0.06 -0.08 0.10 -0.04 6.97 6.89 1rgoA19 HIS 213 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1rgoA19 PHE 214 H -0.07 0.10 -0.55 -0.55 8.34 7.27 1rgoA19 PHE 214 HA -0.15 0.14 0.88 -0.75 4.62 4.74 1rgoA19 PHE 214 HB2 -0.03 -0.12 -0.04 -0.04 3.15 2.92 1rgoA19 PHE 214 HB3 -0.03 0.11 -0.16 -0.04 3.06 2.94 1rgoA19 PHE 214 HD2 -0.08 -0.02 -0.14 -0.04 7.28 6.99 1rgoA19 PHE 214 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1rgoA19 PHE 214 HZ -0.10 0.02 -0.03 -0.04 7.32 7.17 1rgoA19 ILE 215 H 0.07 0.69 0.20 -0.55 8.25 8.65 1rgoA19 ILE 215 HA -0.10 0.11 0.35 -0.75 4.18 3.79 1rgoA19 ILE 215 HB 0.03 -0.14 -0.08 -0.04 1.89 1.66 1rgoA19 ILE 215 HG12 -0.07 0.14 -0.16 -0.04 1.49 1.36 1rgoA19 ILE 215 HG13 -0.06 -0.16 -0.36 -0.04 1.21 0.58 1rgoA19 ILE 215 HG23 0.04 0.04 -0.34 -0.04 0.93 0.64 1rgoA19 ILE 215 HD13 -0.02 -0.01 -0.42 -0.04 0.88 0.39 1rgoA19 HIS 216 H -0.13 0.21 0.15 -0.55 8.41 8.10 1rgoA19 HIS 216 HA -0.35 0.02 0.68 -0.75 4.63 4.22 1rgoA19 HIS 216 HB2 -0.49 0.02 0.23 -0.04 3.26 2.98 1rgoA19 HIS 216 HB3 -1.74 0.02 0.09 -0.04 3.20 1.54 1rgoA19 HIS 216 HD2 -0.10 -0.06 -0.37 -0.04 6.97 6.39 1rgoA19 HIS 216 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.60 1rgoA19 ASN 217 H -0.14 0.10 0.12 -0.55 8.53 8.07 1rgoA19 ASN 217 HA 0.11 0.23 0.75 -0.75 4.76 5.09 1rgoA19 ASN 217 HB2 0.06 0.03 0.08 -0.04 2.88 3.01 1rgoA19 ASN 217 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 1rgoA19 ASN 217 HD21 0.13 0.05 0.02 -0.04 7.03 7.19 1rgoA19 ASN 217 HD22 0.07 0.01 0.04 -0.04 7.74 7.82 1rgoA19 ALA 218 H 0.05 0.11 0.12 -0.55 8.40 8.13 1rgoA19 ALA 218 HA 0.02 0.21 0.60 -0.75 4.34 4.41 1rgoA19 ALA 218 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1rgoA19 ASP 219 H 0.02 0.02 -0.24 -0.55 8.40 7.65 1rgoA19 ASP 219 HA 0.01 0.18 0.84 -0.75 4.63 4.90 1rgoA19 ASP 219 HB2 0.02 -0.00 -0.05 -0.04 2.71 2.64 1rgoA19 ASP 219 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 1rgoA19 GLU 220 H 0.01 0.12 0.02 -0.55 8.60 8.20 1rgoA19 GLU 220 HA -0.00 0.21 0.66 -0.75 4.29 4.41 1rgoA19 GLU 220 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 1rgoA19 GLU 220 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1rgoA19 GLU 220 HG2 -0.03 0.06 -0.19 -0.04 2.34 2.14 1rgoA19 GLU 220 HG3 -0.01 -0.04 -0.53 -0.04 2.34 1.71