============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 5.697 10.460 -3.204 -99.200 -91.000 PHE 11 1.000 6.862 14.256 -18.471 -99.200 -91.000 PHE 21 1.000 2.668 13.916 -14.299 -99.200 -91.000 TRP 37 1.040 11.110 7.049 -16.651 -99.200 -91.000 TRP6 37 1.020 12.877 8.564 -16.628 -99.200 -91.000 TRP 38 1.040 8.240 7.522 -9.995 -99.200 -91.000 TRP6 38 1.020 6.296 8.688 -9.517 -99.200 -91.000 TYR 54 0.840 11.122 17.551 -12.610 -99.200 -91.000 TYR 58 0.840 -2.546 15.097 -0.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA12 THR 153 H 0.02 0.31 0.22 -0.55 8.28 8.27 1s1nA12 THR 153 HA 0.03 -0.05 0.21 -0.75 4.39 3.83 1s1nA12 THR 153 HB 0.03 -0.06 0.13 -0.04 4.32 4.37 1s1nA12 THR 153 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22 1s1nA12 GLY 154 H 0.04 0.19 0.20 -0.55 8.43 8.31 1s1nA12 GLY 154 HA2 0.02 0.12 0.77 -0.51 4.01 4.42 1s1nA12 GLY 154 HA3 0.04 -0.04 0.31 -0.51 4.01 3.81 1s1nA12 GLU 155 H 0.04 0.06 0.18 -0.55 8.60 8.33 1s1nA12 GLU 155 HA -0.03 0.22 0.84 -0.75 4.29 4.57 1s1nA12 GLU 155 HB2 0.05 -0.01 0.00 -0.04 2.09 2.09 1s1nA12 GLU 155 HB3 -0.16 0.03 0.12 -0.04 1.99 1.93 1s1nA12 GLU 155 HG2 -0.00 -0.07 -0.05 -0.04 2.34 2.17 1s1nA12 GLU 155 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 1s1nA12 GLU 156 H -0.14 0.15 0.20 -0.55 8.60 8.27 1s1nA12 GLU 156 HA 0.08 0.22 1.09 -0.75 4.29 4.92 1s1nA12 GLU 156 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 1s1nA12 GLU 156 HB3 -0.00 -0.10 0.11 -0.04 1.99 1.96 1s1nA12 GLU 156 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1s1nA12 GLU 156 HG3 0.02 0.28 0.06 -0.04 2.34 2.65 1s1nA12 TYR 157 H 0.17 0.63 0.36 -0.55 8.29 8.90 1s1nA12 TYR 157 HA 0.05 0.02 0.77 -0.75 4.56 4.64 1s1nA12 TYR 157 HB2 -0.03 -0.03 -0.07 -0.04 3.06 2.90 1s1nA12 TYR 157 HB3 -0.00 0.17 0.08 -0.04 2.98 3.18 1s1nA12 TYR 157 HD2 -0.10 0.04 -0.53 -0.04 7.15 6.52 1s1nA12 TYR 157 HE2 -0.18 -0.02 -0.21 -0.04 6.85 6.40 1s1nA12 ILE 158 H 0.20 0.78 0.31 -0.55 8.25 8.99 1s1nA12 ILE 158 HA 0.02 0.13 0.48 -0.75 4.18 4.06 1s1nA12 ILE 158 HB 0.01 -0.10 -0.28 -0.04 1.89 1.47 1s1nA12 ILE 158 HG12 0.14 0.07 -0.09 -0.04 1.49 1.58 1s1nA12 ILE 158 HG13 0.10 0.17 -0.38 -0.04 1.21 1.06 1s1nA12 ILE 158 HG23 -0.01 0.03 -0.28 -0.04 0.93 0.63 1s1nA12 ILE 158 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.90 1s1nA12 ALA 159 H 0.08 0.33 0.24 -0.55 8.40 8.50 1s1nA12 ALA 159 HA 0.17 0.22 0.93 -0.75 4.34 4.91 1s1nA12 ALA 159 HB3 0.25 0.01 0.24 -0.04 1.41 1.87 1s1nA12 VAL 160 H 0.17 0.54 0.35 -0.55 8.24 8.76 1s1nA12 VAL 160 HA 0.09 0.00 0.84 -0.75 4.13 4.30 1s1nA12 VAL 160 HB 0.08 0.01 0.10 -0.04 2.12 2.26 1s1nA12 VAL 160 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1s1nA12 VAL 160 HG23 0.13 0.04 -0.32 -0.04 0.95 0.76 1s1nA12 GLY 161 H 0.15 0.12 0.25 -0.55 8.43 8.41 1s1nA12 GLY 161 HA2 -0.00 0.18 0.77 -0.51 4.01 4.45 1s1nA12 GLY 161 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 1s1nA12 ASP 162 H -0.06 0.18 0.10 -0.55 8.40 8.07 1s1nA12 ASP 162 HA -0.11 0.17 0.82 -0.75 4.63 4.76 1s1nA12 ASP 162 HB2 -0.04 -0.10 0.04 -0.04 2.71 2.56 1s1nA12 ASP 162 HB3 -0.07 -0.00 0.14 -0.04 2.70 2.73 1s1nA12 PHE 163 H -0.60 0.44 0.20 -0.55 8.34 7.82 1s1nA12 PHE 163 HA -0.29 0.15 0.94 -0.75 4.62 4.66 1s1nA12 PHE 163 HB2 -0.34 -0.02 -0.10 -0.04 3.15 2.64 1s1nA12 PHE 163 HB3 -1.36 -0.04 0.03 -0.04 3.06 1.64 1s1nA12 PHE 163 HD2 -0.08 -0.03 0.06 -0.04 7.28 7.18 1s1nA12 PHE 163 HE2 -0.01 -0.09 0.10 -0.04 7.38 7.34 1s1nA12 PHE 163 HZ 0.03 -0.12 0.11 -0.04 7.32 7.30 1s1nA12 THR 164 H -1.25 0.17 0.23 -0.55 8.28 6.87 1s1nA12 THR 164 HA -0.42 0.09 0.95 -0.75 4.39 4.25 1s1nA12 THR 164 HB -0.38 -0.01 0.02 -0.04 4.32 3.90 1s1nA12 THR 164 HG23 -0.19 0.05 0.03 -0.04 1.22 1.07 1s1nA12 ALA 165 H -0.25 0.09 0.03 -0.55 8.40 7.72 1s1nA12 ALA 165 HA -0.23 0.04 0.79 -0.75 4.34 4.18 1s1nA12 ALA 165 HB3 -0.05 0.03 -0.22 -0.04 1.41 1.13 1s1nA12 GLN 166 H -0.01 -0.05 0.27 -0.55 8.47 8.13 1s1nA12 GLN 166 HA -0.04 0.21 0.82 -0.75 4.36 4.59 1s1nA12 GLN 166 HB2 -0.00 0.05 -0.01 -0.04 2.15 2.14 1s1nA12 GLN 166 HB3 0.08 -0.06 0.12 -0.04 2.02 2.12 1s1nA12 GLN 166 HG2 0.01 0.03 0.09 -0.04 2.40 2.48 1s1nA12 GLN 166 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 1s1nA12 GLN 166 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 1s1nA12 GLN 166 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 1s1nA12 GLN 167 H 0.05 -0.18 0.25 -0.55 8.47 8.04 1s1nA12 GLN 167 HA 0.02 0.29 0.82 -0.75 4.36 4.73 1s1nA12 GLN 167 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1s1nA12 GLN 167 HB3 0.05 0.09 0.03 -0.04 2.02 2.15 1s1nA12 GLN 167 HG2 0.13 -0.03 0.17 -0.04 2.40 2.64 1s1nA12 GLN 167 HG3 0.09 -0.45 -0.01 -0.04 2.39 1.97 1s1nA12 GLN 167 HE21 0.30 -0.01 0.04 -0.04 6.97 7.26 1s1nA12 GLN 167 HE22 0.21 0.07 -0.02 -0.04 7.69 7.90 1s1nA12 VAL 168 H 0.02 0.20 0.06 -0.55 8.24 7.97 1s1nA12 VAL 168 HA 0.02 0.23 0.71 -0.75 4.13 4.32 1s1nA12 VAL 168 HB 0.01 -0.00 0.18 -0.04 2.12 2.27 1s1nA12 VAL 168 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 1s1nA12 VAL 168 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 1s1nA12 GLY 169 H 0.05 0.09 -0.88 -0.55 8.43 7.14 1s1nA12 GLY 169 HA2 0.05 0.23 0.79 -0.51 4.01 4.56 1s1nA12 GLY 169 HA3 0.08 -0.04 0.22 -0.51 4.01 3.76 1s1nA12 ASP 170 H 0.10 -0.12 0.11 -0.55 8.40 7.94 1s1nA12 ASP 170 HA 0.09 -0.03 0.66 -0.75 4.63 4.61 1s1nA12 ASP 170 HB2 0.12 -0.15 0.19 -0.04 2.71 2.82 1s1nA12 ASP 170 HB3 0.36 0.12 0.24 -0.04 2.70 3.37 1s1nA12 LEU 171 H 0.22 0.18 0.10 -0.55 8.37 8.32 1s1nA12 LEU 171 HA 0.07 0.24 0.71 -0.75 4.35 4.60 1s1nA12 LEU 171 HB2 0.16 -0.03 -0.15 -0.04 1.64 1.58 1s1nA12 LEU 171 HB3 0.21 -0.03 -0.16 -0.04 1.64 1.63 1s1nA12 LEU 171 HG 0.03 0.12 -0.54 -0.04 1.64 1.20 1s1nA12 LEU 171 HD13 -0.04 -0.03 -0.49 -0.04 0.93 0.33 1s1nA12 LEU 171 HD23 0.04 0.01 -0.18 -0.04 0.89 0.71 1s1nA12 THR 172 H 0.09 0.18 -0.01 -0.55 8.28 7.99 1s1nA12 THR 172 HA -0.19 0.27 0.94 -0.75 4.39 4.66 1s1nA12 THR 172 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 1s1nA12 THR 172 HG23 -0.11 0.02 0.03 -0.04 1.22 1.11 1s1nA12 PHE 173 H -0.45 0.33 0.05 -0.55 8.34 7.72 1s1nA12 PHE 173 HA -0.00 0.14 0.88 -0.75 4.62 4.88 1s1nA12 PHE 173 HB2 0.02 0.06 0.09 -0.04 3.15 3.28 1s1nA12 PHE 173 HB3 0.01 -0.07 -0.11 -0.04 3.06 2.85 1s1nA12 PHE 173 HD2 0.04 0.07 -0.25 -0.04 7.28 7.10 1s1nA12 PHE 173 HE2 0.11 0.00 -0.08 -0.04 7.38 7.37 1s1nA12 PHE 173 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 1s1nA12 LYS 174 H 0.17 0.09 0.11 -0.55 8.42 8.24 1s1nA12 LYS 174 HA -0.03 0.11 0.91 -0.75 4.32 4.55 1s1nA12 LYS 174 HB2 0.01 -0.07 0.14 -0.04 1.87 1.91 1s1nA12 LYS 174 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1s1nA12 LYS 174 HG2 0.06 -0.08 -0.00 -0.04 1.46 1.40 1s1nA12 LYS 174 HG3 0.07 0.17 -0.34 -0.04 1.46 1.32 1s1nA12 LYS 174 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 1s1nA12 LYS 174 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1s1nA12 LYS 174 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1s1nA12 LYS 174 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1s1nA12 LYS 175 H 0.04 0.09 -0.00 -0.55 8.42 7.98 1s1nA12 LYS 175 HA 0.11 0.09 0.23 -0.75 4.32 3.99 1s1nA12 LYS 175 HB2 0.03 -0.10 -0.54 -0.04 1.87 1.22 1s1nA12 LYS 175 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 1s1nA12 LYS 175 HG2 0.04 0.02 -0.36 -0.04 1.46 1.12 1s1nA12 LYS 175 HG3 0.06 -0.12 -0.18 -0.04 1.46 1.17 1s1nA12 LYS 175 HD2 0.02 0.07 -0.05 -0.04 1.69 1.69 1s1nA12 LYS 175 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1s1nA12 LYS 175 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1s1nA12 LYS 175 HE3 0.04 0.07 0.06 -0.04 2.99 3.12 1s1nA12 GLY 176 H 0.08 0.22 -0.10 -0.55 8.43 8.09 1s1nA12 GLY 176 HA2 0.07 0.12 0.40 -0.51 4.01 4.08 1s1nA12 GLY 176 HA3 0.05 -0.00 0.40 -0.51 4.01 3.96 1s1nA12 GLU 177 H 0.08 0.15 -0.08 -0.55 8.60 8.21 1s1nA12 GLU 177 HA -0.00 0.20 0.94 -0.75 4.29 4.67 1s1nA12 GLU 177 HB2 0.04 0.03 -0.02 -0.04 2.09 2.09 1s1nA12 GLU 177 HB3 0.08 0.07 -0.42 -0.04 1.99 1.68 1s1nA12 GLU 177 HG2 0.10 -0.01 -0.07 -0.04 2.34 2.32 1s1nA12 GLU 177 HG3 0.02 0.14 -0.54 -0.04 2.34 1.91 1s1nA12 ILE 178 H -0.11 0.16 0.13 -0.55 8.25 7.88 1s1nA12 ILE 178 HA -0.14 0.17 0.68 -0.75 4.18 4.14 1s1nA12 ILE 178 HB -0.18 -0.05 0.16 -0.04 1.89 1.79 1s1nA12 ILE 178 HG12 -0.78 0.01 0.00 -0.04 1.49 0.68 1s1nA12 ILE 178 HG13 -0.97 0.06 -0.03 -0.04 1.21 0.23 1s1nA12 ILE 178 HG23 -0.15 0.03 -0.19 -0.04 0.93 0.58 1s1nA12 ILE 178 HD13 -0.45 -0.03 -0.03 -0.04 0.88 0.33 1s1nA12 LEU 179 H 0.01 0.42 0.26 -0.55 8.37 8.51 1s1nA12 LEU 179 HA -0.01 0.21 0.92 -0.75 4.35 4.71 1s1nA12 LEU 179 HB2 0.10 -0.09 -0.09 -0.04 1.64 1.53 1s1nA12 LEU 179 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 1s1nA12 LEU 179 HG -0.06 0.12 -0.13 -0.04 1.64 1.53 1s1nA12 LEU 179 HD13 -0.62 -0.02 -0.11 -0.04 0.93 0.14 1s1nA12 LEU 179 HD23 -0.14 0.04 -0.10 -0.04 0.89 0.65 1s1nA12 LEU 180 H 0.06 0.47 0.28 -0.55 8.37 8.63 1s1nA12 LEU 180 HA 0.10 0.16 0.91 -0.75 4.35 4.77 1s1nA12 LEU 180 HB2 0.04 0.03 -0.07 -0.04 1.64 1.60 1s1nA12 LEU 180 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 1s1nA12 LEU 180 HG 0.08 0.12 -0.23 -0.04 1.64 1.57 1s1nA12 LEU 180 HD13 0.04 0.03 -0.17 -0.04 0.93 0.79 1s1nA12 LEU 180 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1s1nA12 VAL 181 H 0.10 0.37 0.15 -0.55 8.24 8.32 1s1nA12 VAL 181 HA 0.38 0.12 0.83 -0.75 4.13 4.70 1s1nA12 VAL 181 HB 0.01 -0.22 0.22 -0.04 2.12 2.08 1s1nA12 VAL 181 HG13 -0.12 -0.08 0.00 -0.04 0.97 0.74 1s1nA12 VAL 181 HG23 -0.47 0.03 -0.19 -0.04 0.95 0.29 1s1nA12 ILE 182 H 0.29 0.15 -0.07 -0.55 8.25 8.08 1s1nA12 ILE 182 HA 0.08 0.03 0.42 -0.75 4.18 3.95 1s1nA12 ILE 182 HB 0.09 0.06 0.30 -0.04 1.89 2.30 1s1nA12 ILE 182 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 1s1nA12 ILE 182 HG13 0.10 -0.12 -0.63 -0.04 1.21 0.53 1s1nA12 ILE 182 HG23 0.05 -0.03 0.02 -0.04 0.93 0.94 1s1nA12 ILE 182 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 1s1nA12 GLU 183 H 0.09 0.17 0.00 -0.55 8.60 8.32 1s1nA12 GLU 183 HA 0.07 0.09 0.29 -0.75 4.29 3.99 1s1nA12 GLU 183 HB2 0.11 0.29 0.55 -0.04 2.09 3.00 1s1nA12 GLU 183 HB3 0.19 -0.30 0.21 -0.04 1.99 2.05 1s1nA12 GLU 183 HG2 0.08 -0.00 0.15 -0.04 2.34 2.52 1s1nA12 GLU 183 HG3 0.10 0.08 0.10 -0.04 2.34 2.57 1s1nA12 LYS 184 H 0.07 0.22 0.07 -0.55 8.42 8.23 1s1nA12 LYS 184 HA -0.07 0.14 0.80 -0.75 4.32 4.44 1s1nA12 LYS 184 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 1s1nA12 LYS 184 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 1s1nA12 LYS 184 HG2 -0.05 0.04 -0.11 -0.04 1.46 1.30 1s1nA12 LYS 184 HG3 0.00 -0.14 -0.29 -0.04 1.46 0.99 1s1nA12 LYS 184 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 1s1nA12 LYS 184 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1s1nA12 LYS 184 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1s1nA12 LYS 184 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1s1nA12 LYS 185 H 0.07 0.17 -0.11 -0.55 8.42 7.99 1s1nA12 LYS 185 HA 0.39 -0.09 0.11 -0.75 4.32 3.97 1s1nA12 LYS 185 HB2 0.37 -0.17 0.06 -0.04 1.87 2.09 1s1nA12 LYS 185 HB3 -0.13 0.08 0.04 -0.04 1.79 1.74 1s1nA12 LYS 185 HG2 -0.05 0.12 -0.07 -0.04 1.46 1.42 1s1nA12 LYS 185 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1s1nA12 LYS 185 HD2 -0.05 -0.26 0.04 -0.04 1.69 1.38 1s1nA12 LYS 185 HD3 -0.37 0.05 -0.03 -0.04 1.68 1.29 1s1nA12 LYS 185 HE2 -0.07 0.05 -0.06 -0.04 2.99 2.87 1s1nA12 LYS 185 HE3 -0.16 0.05 -0.09 -0.04 2.99 2.76 1s1nA12 PRO 186 HA 0.07 0.15 0.52 -0.51 4.44 4.67 1s1nA12 PRO 186 HB2 0.08 0.05 0.04 -0.04 2.28 2.41 1s1nA12 PRO 186 HB3 0.07 0.07 0.15 -0.04 2.02 2.27 1s1nA12 PRO 186 HG2 0.22 -0.19 0.14 -0.04 2.03 2.16 1s1nA12 PRO 186 HG3 0.12 0.12 0.09 -0.04 2.03 2.33 1s1nA12 PRO 186 HD2 0.26 0.15 -0.06 -0.04 3.68 3.99 1s1nA12 PRO 186 HD3 0.13 0.22 -0.12 -0.04 3.65 3.84 1s1nA12 ASP 187 H 0.24 0.01 -0.11 -0.55 8.40 7.99 1s1nA12 ASP 187 HA 0.13 0.27 0.75 -0.75 4.63 5.03 1s1nA12 ASP 187 HB2 0.12 0.05 0.10 -0.04 2.71 2.94 1s1nA12 ASP 187 HB3 0.09 -0.00 -0.16 -0.04 2.70 2.59 1s1nA12 GLY 188 H 0.27 -0.08 -0.34 -0.55 8.43 7.73 1s1nA12 GLY 188 HA2 0.10 -0.11 0.34 -0.51 4.01 3.83 1s1nA12 GLY 188 HA3 -0.03 0.27 0.88 -0.51 4.01 4.62 1s1nA12 TRP 189 H 0.44 -0.21 0.01 -0.55 7.97 7.67 1s1nA12 TRP 189 HA -0.17 0.38 0.81 -0.75 4.62 4.88 1s1nA12 TRP 189 HB2 0.01 -0.11 -0.03 -0.04 3.23 3.07 1s1nA12 TRP 189 HB3 -0.02 0.06 -0.01 -0.04 3.23 3.23 1s1nA12 TRP 189 HD1 -0.07 -0.01 -0.13 -0.04 7.22 6.97 1s1nA12 TRP 189 HE1 -0.02 -0.04 -0.08 -0.04 10.20 10.01 1s1nA12 TRP 189 HE3 0.00 -0.32 -0.91 -0.04 7.59 6.32 1s1nA12 TRP 189 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.32 1s1nA12 TRP 189 HZ3 -0.01 0.21 -0.08 -0.04 7.13 7.21 1s1nA12 TRP 189 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1s1nA12 TRP 190 H -0.80 0.61 0.18 -0.55 7.97 7.40 1s1nA12 TRP 190 HA 0.04 0.14 0.65 -0.75 4.62 4.71 1s1nA12 TRP 190 HB2 -0.04 -0.04 -0.15 -0.04 3.23 2.96 1s1nA12 TRP 190 HB3 -0.03 -0.04 -0.19 -0.04 3.23 2.93 1s1nA12 TRP 190 HD1 -0.08 -0.28 -0.19 -0.04 7.22 6.63 1s1nA12 TRP 190 HE1 -0.25 -0.49 -0.07 -0.04 10.20 9.35 1s1nA12 TRP 190 HE3 -0.09 -0.06 -0.25 -0.04 7.59 7.15 1s1nA12 TRP 190 HZ2 -0.27 0.17 -0.94 -0.04 7.44 6.36 1s1nA12 TRP 190 HZ3 -0.15 0.17 -0.23 -0.04 7.13 6.88 1s1nA12 TRP 190 HH2 -0.25 0.06 -0.26 -0.04 7.19 6.70 1s1nA12 ILE 191 H 0.24 0.23 -0.20 -0.55 8.25 7.97 1s1nA12 ILE 191 HA -0.01 0.40 1.22 -0.75 4.18 5.04 1s1nA12 ILE 191 HB 0.09 0.33 0.34 -0.04 1.89 2.61 1s1nA12 ILE 191 HG12 0.06 -0.02 0.02 -0.04 1.49 1.50 1s1nA12 ILE 191 HG13 0.05 0.08 -0.02 -0.04 1.21 1.29 1s1nA12 ILE 191 HG23 0.04 -0.00 -0.01 -0.04 0.93 0.92 1s1nA12 ILE 191 HD13 0.10 -0.07 -0.18 -0.04 0.88 0.70 1s1nA12 ALA 192 H -0.11 0.30 0.06 -0.55 8.40 8.11 1s1nA12 ALA 192 HA 0.17 0.14 0.72 -0.75 4.34 4.62 1s1nA12 ALA 192 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 1s1nA12 LYS 193 H 0.06 0.41 0.31 -0.55 8.42 8.65 1s1nA12 LYS 193 HA -0.01 0.27 0.86 -0.75 4.32 4.69 1s1nA12 LYS 193 HB2 0.03 -0.01 -0.17 -0.04 1.87 1.68 1s1nA12 LYS 193 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.72 1s1nA12 LYS 193 HG2 0.01 -0.19 0.02 -0.04 1.46 1.26 1s1nA12 LYS 193 HG3 0.01 0.17 -0.13 -0.04 1.46 1.47 1s1nA12 LYS 193 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1s1nA12 LYS 193 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 1s1nA12 LYS 193 HE2 0.02 -0.08 -0.06 -0.04 2.99 2.82 1s1nA12 LYS 193 HE3 0.01 0.10 -0.03 -0.04 2.99 3.03 1s1nA12 ASP 194 H -0.01 0.36 0.10 -0.55 8.40 8.30 1s1nA12 ASP 194 HA -0.03 0.32 0.97 -0.75 4.63 5.14 1s1nA12 ASP 194 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 1s1nA12 ASP 194 HB3 -0.03 0.04 -0.11 -0.04 2.70 2.56 1s1nA12 ALA 195 H 0.00 0.14 0.13 -0.55 8.40 8.12 1s1nA12 ALA 195 HA -0.01 0.24 0.70 -0.75 4.34 4.52 1s1nA12 ALA 195 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1s1nA12 LYS 196 H 0.01 -0.15 -0.18 -0.55 8.42 7.54 1s1nA12 LYS 196 HA 0.01 0.27 0.84 -0.75 4.32 4.68 1s1nA12 LYS 196 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1s1nA12 LYS 196 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 1s1nA12 LYS 196 HG2 0.01 -0.10 0.02 -0.04 1.46 1.36 1s1nA12 LYS 196 HG3 0.01 -0.20 0.02 -0.04 1.46 1.25 1s1nA12 LYS 196 HD2 0.01 0.05 -0.01 -0.04 1.69 1.71 1s1nA12 LYS 196 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1s1nA12 LYS 196 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 1s1nA12 LYS 196 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1s1nA12 GLY 197 H 0.01 -0.15 -0.04 -0.55 8.43 7.70 1s1nA12 GLY 197 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1s1nA12 GLY 197 HA3 0.01 0.23 0.79 -0.51 4.01 4.53 1s1nA12 ASN 198 H 0.01 0.00 -0.02 -0.55 8.53 7.98 1s1nA12 ASN 198 HA 0.01 0.11 0.38 -0.75 4.76 4.51 1s1nA12 ASN 198 HB2 0.01 0.12 0.07 -0.04 2.88 3.04 1s1nA12 ASN 198 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 1s1nA12 ASN 198 HD21 0.02 -0.04 -0.18 -0.04 7.03 6.79 1s1nA12 ASN 198 HD22 0.00 0.13 -0.85 -0.04 7.74 6.98 1s1nA12 GLU 199 H 0.01 0.17 0.22 -0.55 8.60 8.46 1s1nA12 GLU 199 HA -0.01 0.13 1.03 -0.75 4.29 4.69 1s1nA12 GLU 199 HB2 0.01 0.07 0.08 -0.04 2.09 2.22 1s1nA12 GLU 199 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1s1nA12 GLU 199 HG2 0.01 -0.08 -0.24 -0.04 2.34 1.99 1s1nA12 GLU 199 HG3 0.01 0.13 -0.04 -0.04 2.34 2.39 1s1nA12 GLY 200 H -0.04 0.46 0.14 -0.55 8.43 8.44 1s1nA12 GLY 200 HA2 0.00 0.38 0.67 -0.51 4.01 4.55 1s1nA12 GLY 200 HA3 -0.03 -0.17 0.15 -0.51 4.01 3.45 1s1nA12 LEU 201 H -0.01 0.09 0.23 -0.55 8.37 8.14 1s1nA12 LEU 201 HA -0.14 0.41 0.92 -0.75 4.35 4.79 1s1nA12 LEU 201 HB2 0.13 -0.14 -0.32 -0.04 1.64 1.27 1s1nA12 LEU 201 HB3 0.29 -0.02 -0.07 -0.04 1.64 1.80 1s1nA12 LEU 201 HG 0.06 0.11 -0.23 -0.04 1.64 1.53 1s1nA12 LEU 201 HD13 0.13 -0.05 -0.08 -0.04 0.93 0.89 1s1nA12 LEU 201 HD23 0.15 0.04 -0.14 -0.04 0.89 0.90 1s1nA12 VAL 202 H -0.94 0.40 0.18 -0.55 8.24 7.34 1s1nA12 VAL 202 HA -0.58 0.21 0.92 -0.75 4.13 3.92 1s1nA12 VAL 202 HB -0.87 0.14 -0.06 -0.04 2.12 1.29 1s1nA12 VAL 202 HG13 -0.36 -0.03 -0.31 -0.04 0.97 0.24 1s1nA12 VAL 202 HG23 -2.20 -0.03 -0.18 -0.04 0.95 -1.51 1s1nA12 PRO 203 HA -0.20 0.10 0.80 -0.51 4.44 4.63 1s1nA12 PRO 203 HB2 -0.43 -0.09 0.10 -0.04 2.28 1.83 1s1nA12 PRO 203 HB3 -0.98 0.23 0.16 -0.04 2.02 1.39 1s1nA12 PRO 203 HG2 -0.19 -0.06 0.06 -0.04 2.03 1.80 1s1nA12 PRO 203 HG3 -0.56 0.08 0.08 -0.04 2.03 1.59 1s1nA12 PRO 203 HD2 -0.26 0.09 0.21 -0.04 3.68 3.68 1s1nA12 PRO 203 HD3 -0.64 0.18 0.24 -0.04 3.65 3.39 1s1nA12 ARG 204 H 0.39 0.12 0.11 -0.55 8.46 8.52 1s1nA12 ARG 204 HA 0.20 0.17 0.45 -0.75 4.34 4.41 1s1nA12 ARG 204 HB2 -0.55 -0.06 0.01 -0.04 1.90 1.26 1s1nA12 ARG 204 HB3 -0.22 0.05 -0.06 -0.04 1.80 1.53 1s1nA12 ARG 204 HG2 -0.93 0.00 -0.08 -0.04 1.67 0.62 1s1nA12 ARG 204 HG3 -0.75 0.00 -0.09 -0.04 1.67 0.79 1s1nA12 ARG 204 HD2 -0.19 0.02 -0.17 -0.04 3.22 2.84 1s1nA12 ARG 204 HD3 -0.19 -0.02 -0.00 -0.04 3.22 2.97 1s1nA12 THR 205 H -0.14 -0.05 -0.09 -0.55 8.28 7.45 1s1nA12 THR 205 HA -0.28 0.07 0.38 -0.75 4.39 3.80 1s1nA12 THR 205 HB -0.96 0.06 -0.03 -0.04 4.32 3.35 1s1nA12 THR 205 HG23 -0.25 -0.02 0.07 -0.04 1.22 0.99 1s1nA12 TYR 206 H -0.22 0.13 -0.73 -0.55 8.29 6.92 1s1nA12 TYR 206 HA 0.02 0.21 0.81 -0.75 4.56 4.84 1s1nA12 TYR 206 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 1s1nA12 TYR 206 HB3 0.03 -0.08 0.10 -0.04 2.98 2.98 1s1nA12 TYR 206 HD2 -0.09 0.06 -0.09 -0.04 7.15 7.00 1s1nA12 TYR 206 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 1s1nA12 LEU 207 H 0.02 0.55 -0.11 -0.55 8.37 8.28 1s1nA12 LEU 207 HA 0.13 0.07 0.96 -0.75 4.35 4.76 1s1nA12 LEU 207 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1s1nA12 LEU 207 HB3 -0.14 -0.03 -0.16 -0.04 1.64 1.27 1s1nA12 LEU 207 HG 0.13 0.22 -0.04 -0.04 1.64 1.90 1s1nA12 LEU 207 HD13 0.23 0.04 -0.13 -0.04 0.93 1.03 1s1nA12 LEU 207 HD23 -0.38 -0.04 -0.19 -0.04 0.89 0.23 1s1nA12 GLU 208 H 0.16 0.56 0.30 -0.55 8.60 9.07 1s1nA12 GLU 208 HA 0.14 0.17 0.72 -0.75 4.29 4.56 1s1nA12 GLU 208 HB2 0.11 -0.04 0.01 -0.04 2.09 2.13 1s1nA12 GLU 208 HB3 0.09 0.07 0.07 -0.04 1.99 2.18 1s1nA12 GLU 208 HG2 0.09 -0.07 -0.49 -0.04 2.34 1.83 1s1nA12 GLU 208 HG3 0.07 -0.03 -0.07 -0.04 2.34 2.27 1s1nA12 PRO 209 HA -0.33 0.09 0.51 -0.51 4.44 4.20 1s1nA12 PRO 209 HB2 -0.13 0.11 0.10 -0.04 2.28 2.31 1s1nA12 PRO 209 HB3 -0.17 -0.00 0.13 -0.04 2.02 1.93 1s1nA12 PRO 209 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1s1nA12 PRO 209 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1s1nA12 PRO 209 HD2 0.07 0.10 0.23 -0.04 3.68 4.04 1s1nA12 PRO 209 HD3 0.11 0.14 0.15 -0.04 3.65 4.01 1s1nA12 TYR 210 H -0.13 0.38 0.33 -0.55 8.29 8.32 1s1nA12 TYR 210 HA -0.04 0.22 0.75 -0.75 4.56 4.74 1s1nA12 TYR 210 HB2 -0.03 0.01 -0.41 -0.04 3.06 2.59 1s1nA12 TYR 210 HB3 -0.07 -0.04 -0.20 -0.04 2.98 2.62 1s1nA12 TYR 210 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1s1nA12 TYR 210 HE2 0.00 0.08 -0.10 -0.04 6.85 6.79 1s1nA12 SER 211 H -1.61 0.20 -0.02 -0.55 8.46 6.49 1s1nA12 SER 211 HA -0.19 0.21 0.83 -0.75 4.49 4.58 1s1nA12 SER 211 HB2 -0.47 0.02 0.12 -0.04 3.95 3.58 1s1nA12 SER 211 HB3 -0.21 0.02 0.16 -0.04 3.93 3.86 1s1nA12 GLU 212 H 0.05 0.14 -0.50 -0.55 8.60 7.73 1s1nA12 GLU 212 HA 0.30 0.06 0.09 -0.75 4.29 3.98 1s1nA12 GLU 212 HB2 0.12 -0.01 -0.00 -0.04 2.09 2.15 1s1nA12 GLU 212 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 1s1nA12 GLU 212 HG2 0.08 0.01 -0.01 -0.04 2.34 2.39 1s1nA12 GLU 212 HG3 0.04 0.00 -0.01 -0.04 2.34 2.33