============================================================================= 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 5.658 9.909 -3.618 -99.200 -91.000 PHE 11 1.000 6.727 14.283 -18.630 -99.200 -91.000 PHE 21 1.000 3.048 14.016 -14.080 -99.200 -91.000 TRP 37 1.040 10.575 8.222 -15.852 -99.200 -91.000 TRP6 37 1.020 12.668 8.470 -16.841 -99.200 -91.000 TRP 38 1.040 10.045 7.388 -8.458 -99.200 -91.000 TRP6 38 1.020 9.878 7.013 -6.156 -99.200 -91.000 TYR 54 0.840 9.616 17.956 -12.884 -99.200 -91.000 TYR 58 0.840 -1.814 15.252 -0.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA11 THR 153 H 0.02 0.35 0.17 -0.55 8.28 8.27 1s1nA11 THR 153 HA 0.03 -0.03 0.17 -0.75 4.39 3.80 1s1nA11 THR 153 HB 0.02 -0.01 0.05 -0.04 4.32 4.33 1s1nA11 THR 153 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 1s1nA11 GLY 154 H 0.04 0.09 0.12 -0.55 8.43 8.13 1s1nA11 GLY 154 HA2 0.06 0.15 0.43 -0.51 4.01 4.14 1s1nA11 GLY 154 HA3 0.05 0.10 0.75 -0.51 4.01 4.39 1s1nA11 GLU 155 H 0.10 0.17 0.42 -0.55 8.60 8.75 1s1nA11 GLU 155 HA 0.12 0.20 0.89 -0.75 4.29 4.75 1s1nA11 GLU 155 HB2 0.39 -0.01 0.03 -0.04 2.09 2.46 1s1nA11 GLU 155 HB3 0.21 0.02 0.10 -0.04 1.99 2.28 1s1nA11 GLU 155 HG2 0.15 -0.03 -0.09 -0.04 2.34 2.33 1s1nA11 GLU 155 HG3 0.21 0.01 -0.01 -0.04 2.34 2.50 1s1nA11 GLU 156 H 0.14 0.13 0.16 -0.55 8.60 8.49 1s1nA11 GLU 156 HA 0.16 0.30 0.98 -0.75 4.29 4.98 1s1nA11 GLU 156 HB2 0.16 -0.08 0.16 -0.04 2.09 2.29 1s1nA11 GLU 156 HB3 0.26 0.06 -0.07 -0.04 1.99 2.20 1s1nA11 GLU 156 HG2 0.10 -0.04 -0.13 -0.04 2.34 2.24 1s1nA11 GLU 156 HG3 0.16 -0.06 -0.04 -0.04 2.34 2.35 1s1nA11 TYR 157 H 0.22 0.58 0.36 -0.55 8.29 8.90 1s1nA11 TYR 157 HA 0.01 0.05 0.69 -0.75 4.56 4.56 1s1nA11 TYR 157 HB2 -0.11 -0.04 -0.15 -0.04 3.06 2.71 1s1nA11 TYR 157 HB3 -0.13 0.12 -0.06 -0.04 2.98 2.88 1s1nA11 TYR 157 HD2 -0.14 -0.04 -0.73 -0.04 7.15 6.20 1s1nA11 TYR 157 HE2 -0.25 -0.01 -0.15 -0.04 6.85 6.40 1s1nA11 ILE 158 H 0.05 0.73 0.30 -0.55 8.25 8.78 1s1nA11 ILE 158 HA -0.11 -0.04 1.11 -0.75 4.18 4.39 1s1nA11 ILE 158 HB -0.19 0.10 0.04 -0.04 1.89 1.79 1s1nA11 ILE 158 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 1s1nA11 ILE 158 HG13 -0.01 0.16 -0.32 -0.04 1.21 1.00 1s1nA11 ILE 158 HG23 -0.35 0.03 -0.30 -0.04 0.93 0.27 1s1nA11 ILE 158 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1s1nA11 ALA 159 H -0.02 0.35 0.30 -0.55 8.40 8.49 1s1nA11 ALA 159 HA 0.04 0.35 0.97 -0.75 4.34 4.95 1s1nA11 ALA 159 HB3 0.20 -0.03 0.22 -0.04 1.41 1.76 1s1nA11 VAL 160 H 0.16 0.41 0.23 -0.55 8.24 8.49 1s1nA11 VAL 160 HA 0.06 0.10 0.67 -0.75 4.13 4.20 1s1nA11 VAL 160 HB 0.06 0.01 0.11 -0.04 2.12 2.26 1s1nA11 VAL 160 HG13 0.04 0.03 -0.26 -0.04 0.97 0.73 1s1nA11 VAL 160 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 1s1nA11 GLY 161 H 0.19 0.18 0.27 -0.55 8.43 8.52 1s1nA11 GLY 161 HA2 -0.09 0.19 0.77 -0.51 4.01 4.36 1s1nA11 GLY 161 HA3 -0.33 0.02 0.25 -0.51 4.01 3.44 1s1nA11 ASP 162 H -0.19 0.18 -0.01 -0.55 8.40 7.84 1s1nA11 ASP 162 HA -0.14 0.19 0.68 -0.75 4.63 4.60 1s1nA11 ASP 162 HB2 -0.07 -0.07 0.00 -0.04 2.71 2.53 1s1nA11 ASP 162 HB3 -0.11 0.01 0.19 -0.04 2.70 2.76 1s1nA11 PHE 163 H -0.56 0.32 0.07 -0.55 8.34 7.62 1s1nA11 PHE 163 HA -0.28 0.12 0.85 -0.75 4.62 4.56 1s1nA11 PHE 163 HB2 -0.26 -0.06 -0.09 -0.04 3.15 2.70 1s1nA11 PHE 163 HB3 -0.98 -0.02 0.03 -0.04 3.06 2.05 1s1nA11 PHE 163 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 1s1nA11 PHE 163 HE2 0.15 -0.08 0.03 -0.04 7.38 7.43 1s1nA11 PHE 163 HZ 0.14 -0.15 0.07 -0.04 7.32 7.34 1s1nA11 THR 164 H -1.08 0.15 0.20 -0.55 8.28 7.00 1s1nA11 THR 164 HA -0.45 0.07 0.94 -0.75 4.39 4.20 1s1nA11 THR 164 HB -0.36 -0.01 0.02 -0.04 4.32 3.93 1s1nA11 THR 164 HG23 -0.19 0.05 0.00 -0.04 1.22 1.05 1s1nA11 ALA 165 H -0.24 0.04 -0.06 -0.55 8.40 7.59 1s1nA11 ALA 165 HA -0.16 -0.00 0.53 -0.75 4.34 3.95 1s1nA11 ALA 165 HB3 -0.02 0.05 -0.29 -0.04 1.41 1.10 1s1nA11 GLN 166 H 0.02 -0.04 0.22 -0.55 8.47 8.12 1s1nA11 GLN 166 HA -0.04 0.21 0.80 -0.75 4.36 4.57 1s1nA11 GLN 166 HB2 0.07 0.06 0.01 -0.04 2.15 2.25 1s1nA11 GLN 166 HB3 0.08 -0.07 0.10 -0.04 2.02 2.09 1s1nA11 GLN 166 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 1s1nA11 GLN 166 HG3 0.01 0.03 0.06 -0.04 2.39 2.46 1s1nA11 GLN 166 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 1s1nA11 GLN 166 HE22 0.07 -0.00 -0.00 -0.04 7.69 7.71 1s1nA11 GLN 167 H 0.03 -0.14 0.20 -0.55 8.47 8.01 1s1nA11 GLN 167 HA -0.01 0.27 0.82 -0.75 4.36 4.69 1s1nA11 GLN 167 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.20 1s1nA11 GLN 167 HB3 -0.01 0.09 -0.00 -0.04 2.02 2.06 1s1nA11 GLN 167 HG2 0.02 -0.03 0.11 -0.04 2.40 2.45 1s1nA11 GLN 167 HG3 -0.01 -0.19 -0.21 -0.04 2.39 1.94 1s1nA11 GLN 167 HE21 -0.09 0.01 0.02 -0.04 6.97 6.87 1s1nA11 GLN 167 HE22 -0.21 0.06 0.00 -0.04 7.69 7.50 1s1nA11 VAL 168 H -0.01 0.14 0.14 -0.55 8.24 7.96 1s1nA11 VAL 168 HA 0.00 0.12 0.39 -0.75 4.13 3.89 1s1nA11 VAL 168 HB -0.00 0.04 0.10 -0.04 2.12 2.21 1s1nA11 VAL 168 HG13 -0.01 -0.06 0.14 -0.04 0.97 1.00 1s1nA11 VAL 168 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 1s1nA11 GLY 169 H -0.01 -0.02 -0.08 -0.55 8.43 7.77 1s1nA11 GLY 169 HA2 -0.00 0.06 0.36 -0.51 4.01 3.91 1s1nA11 GLY 169 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.71 1s1nA11 ASP 170 H 0.04 -0.05 -0.27 -0.55 8.40 7.57 1s1nA11 ASP 170 HA 0.19 -0.15 0.50 -0.75 4.63 4.41 1s1nA11 ASP 170 HB2 0.16 -0.20 0.15 -0.04 2.71 2.77 1s1nA11 ASP 170 HB3 0.45 0.12 0.12 -0.04 2.70 3.35 1s1nA11 LEU 171 H 0.35 0.12 0.02 -0.55 8.37 8.31 1s1nA11 LEU 171 HA 0.10 0.25 0.72 -0.75 4.35 4.67 1s1nA11 LEU 171 HB2 0.27 -0.04 -0.15 -0.04 1.64 1.67 1s1nA11 LEU 171 HB3 0.25 -0.04 -0.13 -0.04 1.64 1.67 1s1nA11 LEU 171 HG 0.10 0.16 -0.55 -0.04 1.64 1.31 1s1nA11 LEU 171 HD13 0.06 -0.02 -0.41 -0.04 0.93 0.52 1s1nA11 LEU 171 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 1s1nA11 THR 172 H 0.11 0.17 0.01 -0.55 8.28 8.03 1s1nA11 THR 172 HA -0.20 0.28 1.01 -0.75 4.39 4.73 1s1nA11 THR 172 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 1s1nA11 THR 172 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 1s1nA11 PHE 173 H -0.56 0.41 0.14 -0.55 8.34 7.77 1s1nA11 PHE 173 HA 0.01 0.13 0.87 -0.75 4.62 4.87 1s1nA11 PHE 173 HB2 0.03 -0.01 0.10 -0.04 3.15 3.22 1s1nA11 PHE 173 HB3 0.03 -0.04 -0.08 -0.04 3.06 2.93 1s1nA11 PHE 173 HD2 0.08 0.04 -0.20 -0.04 7.28 7.17 1s1nA11 PHE 173 HE2 0.26 -0.00 -0.06 -0.04 7.38 7.53 1s1nA11 PHE 173 HZ 0.24 -0.04 -0.03 -0.04 7.32 7.44 1s1nA11 LYS 174 H 0.17 0.05 0.08 -0.55 8.42 8.17 1s1nA11 LYS 174 HA -0.05 0.18 0.79 -0.75 4.32 4.48 1s1nA11 LYS 174 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.84 1s1nA11 LYS 174 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1s1nA11 LYS 174 HG2 0.06 -0.06 -0.09 -0.04 1.46 1.33 1s1nA11 LYS 174 HG3 0.04 0.00 -0.56 -0.04 1.46 0.90 1s1nA11 LYS 174 HD2 0.01 0.05 -0.14 -0.04 1.69 1.57 1s1nA11 LYS 174 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 1s1nA11 LYS 174 HE2 0.01 -0.07 -0.09 -0.04 2.99 2.80 1s1nA11 LYS 174 HE3 0.01 0.15 -0.31 -0.04 2.99 2.80 1s1nA11 LYS 175 H 0.01 0.17 -0.11 -0.55 8.42 7.94 1s1nA11 LYS 175 HA 0.06 0.01 0.12 -0.75 4.32 3.75 1s1nA11 LYS 175 HB2 -0.02 -0.14 -0.43 -0.04 1.87 1.24 1s1nA11 LYS 175 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.74 1s1nA11 LYS 175 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1s1nA11 LYS 175 HG3 0.02 0.16 -0.26 -0.04 1.46 1.34 1s1nA11 LYS 175 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 1s1nA11 LYS 175 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1s1nA11 LYS 175 HE2 0.02 0.12 0.04 -0.04 2.99 3.13 1s1nA11 LYS 175 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1s1nA11 GLY 176 H 0.06 0.19 -0.25 -0.55 8.43 7.89 1s1nA11 GLY 176 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 1s1nA11 GLY 176 HA3 0.01 0.10 0.78 -0.51 4.01 4.40 1s1nA11 GLU 177 H 0.01 0.15 0.23 -0.55 8.60 8.45 1s1nA11 GLU 177 HA -0.04 0.24 0.81 -0.75 4.29 4.54 1s1nA11 GLU 177 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 1s1nA11 GLU 177 HB3 0.02 0.01 -0.16 -0.04 1.99 1.81 1s1nA11 GLU 177 HG2 0.10 0.01 -0.08 -0.04 2.34 2.33 1s1nA11 GLU 177 HG3 0.01 -0.02 -0.41 -0.04 2.34 1.89 1s1nA11 ILE 178 H -0.07 0.15 0.15 -0.55 8.25 7.94 1s1nA11 ILE 178 HA -0.21 0.21 1.09 -0.75 4.18 4.52 1s1nA11 ILE 178 HB -0.09 -0.03 0.17 -0.04 1.89 1.89 1s1nA11 ILE 178 HG12 -0.18 -0.09 -0.06 -0.04 1.49 1.11 1s1nA11 ILE 178 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.98 1s1nA11 ILE 178 HG23 -0.16 0.03 -0.09 -0.04 0.93 0.66 1s1nA11 ILE 178 HD13 -0.96 0.03 -0.18 -0.04 0.88 -0.28 1s1nA11 LEU 179 H -0.08 0.44 0.31 -0.55 8.37 8.49 1s1nA11 LEU 179 HA -0.05 0.17 0.86 -0.75 4.35 4.57 1s1nA11 LEU 179 HB2 -0.14 -0.04 -0.11 -0.04 1.64 1.31 1s1nA11 LEU 179 HB3 -0.15 0.14 0.15 -0.04 1.64 1.73 1s1nA11 LEU 179 HG -0.08 -0.15 -0.33 -0.04 1.64 1.04 1s1nA11 LEU 179 HD13 -0.41 0.00 -0.07 -0.04 0.93 0.41 1s1nA11 LEU 179 HD23 -0.03 0.06 0.00 -0.04 0.89 0.88 1s1nA11 LEU 180 H -0.04 0.34 0.31 -0.55 8.37 8.42 1s1nA11 LEU 180 HA 0.04 0.39 1.05 -0.75 4.35 5.08 1s1nA11 LEU 180 HB2 0.00 -0.09 0.12 -0.04 1.64 1.63 1s1nA11 LEU 180 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1s1nA11 LEU 180 HG 0.02 -0.06 -0.30 -0.04 1.64 1.26 1s1nA11 LEU 180 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1s1nA11 LEU 180 HD23 0.06 0.02 -0.38 -0.04 0.89 0.55 1s1nA11 VAL 181 H 0.02 0.20 0.39 -0.55 8.24 8.29 1s1nA11 VAL 181 HA -0.05 0.17 0.88 -0.75 4.13 4.37 1s1nA11 VAL 181 HB -0.18 -0.07 0.05 -0.04 2.12 1.88 1s1nA11 VAL 181 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.76 1s1nA11 VAL 181 HG23 -0.85 0.07 -0.35 -0.04 0.95 -0.22 1s1nA11 ILE 182 H 0.08 0.27 -0.09 -0.55 8.25 7.96 1s1nA11 ILE 182 HA 0.06 0.05 0.88 -0.75 4.18 4.41 1s1nA11 ILE 182 HB 0.04 0.15 0.28 -0.04 1.89 2.31 1s1nA11 ILE 182 HG12 0.04 -0.08 -0.46 -0.04 1.49 0.94 1s1nA11 ILE 182 HG13 0.03 -0.16 -0.53 -0.04 1.21 0.51 1s1nA11 ILE 182 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.85 1s1nA11 ILE 182 HD13 0.02 0.04 -0.16 -0.04 0.88 0.75 1s1nA11 GLU 183 H 0.06 0.19 0.00 -0.55 8.60 8.31 1s1nA11 GLU 183 HA -0.11 0.04 0.34 -0.75 4.29 3.81 1s1nA11 GLU 183 HB2 -0.02 0.24 0.49 -0.04 2.09 2.76 1s1nA11 GLU 183 HB3 0.00 -0.34 0.10 -0.04 1.99 1.72 1s1nA11 GLU 183 HG2 -0.27 0.07 -0.21 -0.04 2.34 1.90 1s1nA11 GLU 183 HG3 -0.12 -0.00 0.08 -0.04 2.34 2.26 1s1nA11 LYS 184 H -0.35 0.20 0.11 -0.55 8.42 7.82 1s1nA11 LYS 184 HA -2.54 0.12 0.89 -0.75 4.32 2.04 1s1nA11 LYS 184 HB2 -0.38 0.01 0.12 -0.04 1.87 1.58 1s1nA11 LYS 184 HB3 -0.62 0.06 -0.04 -0.04 1.79 1.16 1s1nA11 LYS 184 HG2 -0.46 0.07 -0.15 -0.04 1.46 0.88 1s1nA11 LYS 184 HG3 -0.25 -0.14 -0.25 -0.04 1.46 0.78 1s1nA11 LYS 184 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.52 1s1nA11 LYS 184 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.57 1s1nA11 LYS 184 HE2 0.16 0.02 -0.06 -0.04 2.99 3.06 1s1nA11 LYS 184 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 1s1nA11 LYS 185 H -3.04 0.12 -0.04 -0.55 8.42 4.90 1s1nA11 LYS 185 HA -0.28 0.08 0.17 -0.75 4.32 3.54 1s1nA11 LYS 185 HB2 0.16 0.01 0.01 -0.04 1.87 2.00 1s1nA11 LYS 185 HB3 0.00 0.07 0.09 -0.04 1.79 1.91 1s1nA11 LYS 185 HG2 0.04 -0.25 -0.11 -0.04 1.46 1.10 1s1nA11 LYS 185 HG3 0.50 0.09 -0.37 -0.04 1.46 1.64 1s1nA11 LYS 185 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 1s1nA11 LYS 185 HD3 0.08 -0.11 0.06 -0.04 1.68 1.67 1s1nA11 LYS 185 HE2 0.15 0.02 -0.01 -0.04 2.99 3.11 1s1nA11 LYS 185 HE3 0.72 0.02 -0.02 -0.04 2.99 3.67 1s1nA11 PRO 186 HA -0.08 0.16 0.66 -0.51 4.44 4.67 1s1nA11 PRO 186 HB2 0.01 -0.06 0.11 -0.04 2.28 2.29 1s1nA11 PRO 186 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1s1nA11 PRO 186 HG2 -0.05 -0.00 0.02 -0.04 2.03 1.95 1s1nA11 PRO 186 HG3 -0.14 0.13 0.07 -0.04 2.03 2.04 1s1nA11 PRO 186 HD2 -0.00 -0.16 0.19 -0.04 3.68 3.67 1s1nA11 PRO 186 HD3 -0.31 0.15 -0.47 -0.04 3.65 2.98 1s1nA11 ASP 187 H 0.09 0.09 0.04 -0.55 8.40 8.08 1s1nA11 ASP 187 HA 0.08 0.28 0.76 -0.75 4.63 4.99 1s1nA11 ASP 187 HB2 0.16 0.05 0.13 -0.04 2.71 3.00 1s1nA11 ASP 187 HB3 0.10 0.00 -0.10 -0.04 2.70 2.66 1s1nA11 GLY 188 H 0.04 0.13 -0.30 -0.55 8.43 7.75 1s1nA11 GLY 188 HA2 -0.18 0.02 0.31 -0.51 4.01 3.65 1s1nA11 GLY 188 HA3 -0.50 0.25 0.82 -0.51 4.01 4.07 1s1nA11 TRP 189 H 0.36 -0.03 -0.16 -0.55 7.97 7.60 1s1nA11 TRP 189 HA 0.24 0.20 0.78 -0.75 4.62 5.09 1s1nA11 TRP 189 HB2 0.03 -0.07 -0.11 -0.04 3.23 3.05 1s1nA11 TRP 189 HB3 0.08 0.16 -0.15 -0.04 3.23 3.27 1s1nA11 TRP 189 HD1 0.09 -0.02 -0.97 -0.04 7.22 6.28 1s1nA11 TRP 189 HE1 -0.00 0.04 -0.11 -0.04 10.20 10.09 1s1nA11 TRP 189 HE3 0.02 -0.12 -0.37 -0.04 7.59 7.08 1s1nA11 TRP 189 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.35 1s1nA11 TRP 189 HZ3 0.01 0.16 0.02 -0.04 7.13 7.28 1s1nA11 TRP 189 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 1s1nA11 TRP 190 H 0.51 0.75 0.28 -0.55 7.97 8.96 1s1nA11 TRP 190 HA 0.02 0.06 0.47 -0.75 4.62 4.42 1s1nA11 TRP 190 HB2 -0.09 0.17 -0.06 -0.04 3.23 3.21 1s1nA11 TRP 190 HB3 -0.11 -0.02 -0.03 -0.04 3.23 3.03 1s1nA11 TRP 190 HD1 -0.12 -0.09 -0.49 -0.04 7.22 6.49 1s1nA11 TRP 190 HE1 -0.10 0.00 -0.10 -0.04 10.20 9.97 1s1nA11 TRP 190 HE3 -0.17 0.01 0.02 -0.04 7.59 7.41 1s1nA11 TRP 190 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1s1nA11 TRP 190 HZ3 0.05 -0.01 -0.06 -0.04 7.13 7.07 1s1nA11 TRP 190 HH2 0.08 0.03 -0.03 -0.04 7.19 7.23 1s1nA11 ILE 191 H 0.14 0.17 -0.34 -0.55 8.25 7.67 1s1nA11 ILE 191 HA 0.12 0.30 1.25 -0.75 4.18 5.09 1s1nA11 ILE 191 HB 0.05 0.10 0.31 -0.04 1.89 2.31 1s1nA11 ILE 191 HG12 0.04 -0.08 0.05 -0.04 1.49 1.46 1s1nA11 ILE 191 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 1s1nA11 ILE 191 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1s1nA11 ILE 191 HD13 0.07 0.00 -0.26 -0.04 0.88 0.65 1s1nA11 ALA 192 H 0.06 0.32 0.26 -0.55 8.40 8.49 1s1nA11 ALA 192 HA -0.01 0.11 0.75 -0.75 4.34 4.43 1s1nA11 ALA 192 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 1s1nA11 LYS 193 H -0.03 0.39 0.38 -0.55 8.42 8.60 1s1nA11 LYS 193 HA 0.01 0.25 0.96 -0.75 4.32 4.78 1s1nA11 LYS 193 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1s1nA11 LYS 193 HB3 0.01 0.06 0.12 -0.04 1.79 1.93 1s1nA11 LYS 193 HG2 0.02 0.12 -0.06 -0.04 1.46 1.49 1s1nA11 LYS 193 HG3 0.01 -0.05 -0.32 -0.04 1.46 1.07 1s1nA11 LYS 193 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1s1nA11 LYS 193 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1s1nA11 LYS 193 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1s1nA11 LYS 193 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1s1nA11 ASP 194 H 0.01 0.40 0.16 -0.55 8.40 8.43 1s1nA11 ASP 194 HA -0.00 0.26 0.92 -0.75 4.63 5.04 1s1nA11 ASP 194 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 1s1nA11 ASP 194 HB3 0.05 0.04 -0.12 -0.04 2.70 2.63 1s1nA11 ALA 195 H 0.02 0.17 0.11 -0.55 8.40 8.16 1s1nA11 ALA 195 HA 0.01 0.23 0.71 -0.75 4.34 4.54 1s1nA11 ALA 195 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1s1nA11 LYS 196 H 0.02 -0.07 -0.54 -0.55 8.42 7.27 1s1nA11 LYS 196 HA 0.01 0.24 0.82 -0.75 4.32 4.64 1s1nA11 LYS 196 HB2 0.02 -0.11 0.08 -0.04 1.87 1.82 1s1nA11 LYS 196 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 1s1nA11 LYS 196 HG2 0.02 -0.08 -0.32 -0.04 1.46 1.04 1s1nA11 LYS 196 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 1s1nA11 LYS 196 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1s1nA11 LYS 196 HD3 0.01 0.14 0.14 -0.04 1.68 1.93 1s1nA11 LYS 196 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1s1nA11 LYS 196 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1s1nA11 GLY 197 H 0.02 -0.07 -0.02 -0.55 8.43 7.82 1s1nA11 GLY 197 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 1s1nA11 GLY 197 HA3 0.01 0.18 0.69 -0.51 4.01 4.39 1s1nA11 ASN 198 H 0.02 0.04 -0.07 -0.55 8.53 7.98 1s1nA11 ASN 198 HA 0.02 0.08 0.42 -0.75 4.76 4.52 1s1nA11 ASN 198 HB2 0.03 0.15 0.01 -0.04 2.88 3.03 1s1nA11 ASN 198 HB3 0.02 0.04 0.11 -0.04 2.79 2.91 1s1nA11 ASN 198 HD21 0.04 0.07 -0.21 -0.04 7.03 6.90 1s1nA11 ASN 198 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1s1nA11 GLU 199 H 0.03 0.16 0.25 -0.55 8.60 8.49 1s1nA11 GLU 199 HA 0.03 0.13 1.11 -0.75 4.29 4.81 1s1nA11 GLU 199 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1s1nA11 GLU 199 HB3 0.02 -0.10 0.07 -0.04 1.99 1.94 1s1nA11 GLU 199 HG2 0.03 -0.10 -0.22 -0.04 2.34 2.01 1s1nA11 GLU 199 HG3 0.04 0.13 -0.11 -0.04 2.34 2.36 1s1nA11 GLY 200 H 0.05 0.52 0.25 -0.55 8.43 8.70 1s1nA11 GLY 200 HA2 0.06 0.43 0.85 -0.51 4.01 4.84 1s1nA11 GLY 200 HA3 0.11 -0.13 0.18 -0.51 4.01 3.66 1s1nA11 LEU 201 H 0.11 0.43 0.03 -0.55 8.37 8.39 1s1nA11 LEU 201 HA 0.17 0.24 0.78 -0.75 4.35 4.79 1s1nA11 LEU 201 HB2 -0.00 -0.11 -0.11 -0.04 1.64 1.38 1s1nA11 LEU 201 HB3 -0.21 -0.01 0.00 -0.04 1.64 1.38 1s1nA11 LEU 201 HG -0.10 -0.10 -0.07 -0.04 1.64 1.33 1s1nA11 LEU 201 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.75 1s1nA11 LEU 201 HD23 0.02 0.11 -0.20 -0.04 0.89 0.78 1s1nA11 VAL 202 H 0.26 0.43 0.23 -0.55 8.24 8.61 1s1nA11 VAL 202 HA 0.46 0.19 0.93 -0.75 4.13 4.95 1s1nA11 VAL 202 HB -0.10 0.06 -0.01 -0.04 2.12 2.03 1s1nA11 VAL 202 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1s1nA11 VAL 202 HG23 -0.12 0.03 -0.13 -0.04 0.95 0.69 1s1nA11 PRO 203 HA -0.38 0.22 0.62 -0.51 4.44 4.40 1s1nA11 PRO 203 HB2 -0.48 -0.13 0.15 -0.04 2.28 1.78 1s1nA11 PRO 203 HB3 -0.93 0.07 0.07 -0.04 2.02 1.20 1s1nA11 PRO 203 HG2 -0.07 -0.12 -0.15 -0.04 2.03 1.65 1s1nA11 PRO 203 HG3 -0.17 0.08 0.01 -0.04 2.03 1.91 1s1nA11 PRO 203 HD2 0.28 0.10 0.13 -0.04 3.68 4.15 1s1nA11 PRO 203 HD3 0.16 0.19 0.18 -0.04 3.65 4.14 1s1nA11 ARG 204 H -0.25 0.27 0.22 -0.55 8.46 8.14 1s1nA11 ARG 204 HA -0.82 0.20 0.65 -0.75 4.34 3.62 1s1nA11 ARG 204 HB2 0.16 -0.03 0.07 -0.04 1.90 2.06 1s1nA11 ARG 204 HB3 -0.14 -0.03 0.09 -0.04 1.80 1.68 1s1nA11 ARG 204 HG2 -0.92 0.03 0.04 -0.04 1.67 0.77 1s1nA11 ARG 204 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 1s1nA11 ARG 204 HD2 -0.15 -0.04 -0.21 -0.04 3.22 2.78 1s1nA11 ARG 204 HD3 -0.26 0.12 -0.11 -0.04 3.22 2.93 1s1nA11 THR 205 H -0.32 0.01 0.10 -0.55 8.28 7.51 1s1nA11 THR 205 HA -0.37 0.07 0.34 -0.75 4.39 3.67 1s1nA11 THR 205 HB -1.06 0.05 -0.03 -0.04 4.32 3.24 1s1nA11 THR 205 HG23 -0.36 -0.00 0.10 -0.04 1.22 0.92 1s1nA11 TYR 206 H -0.26 0.07 -0.60 -0.55 8.29 6.95 1s1nA11 TYR 206 HA -0.01 0.20 0.76 -0.75 4.56 4.76 1s1nA11 TYR 206 HB2 0.17 0.05 0.05 -0.04 3.06 3.29 1s1nA11 TYR 206 HB3 0.14 -0.16 0.22 -0.04 2.98 3.13 1s1nA11 TYR 206 HD2 -0.03 0.06 -0.13 -0.04 7.15 7.01 1s1nA11 TYR 206 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.70 1s1nA11 LEU 207 H -0.12 0.59 -0.29 -0.55 8.37 8.00 1s1nA11 LEU 207 HA -0.02 0.18 0.83 -0.75 4.35 4.58 1s1nA11 LEU 207 HB2 -0.40 0.07 0.17 -0.04 1.64 1.44 1s1nA11 LEU 207 HB3 -0.21 -0.06 -0.08 -0.04 1.64 1.24 1s1nA11 LEU 207 HG -0.26 -0.02 -0.28 -0.04 1.64 1.05 1s1nA11 LEU 207 HD13 -0.60 -0.01 -0.15 -0.04 0.93 0.13 1s1nA11 LEU 207 HD23 -0.21 -0.00 -0.19 -0.04 0.89 0.45 1s1nA11 GLU 208 H 0.03 0.48 0.24 -0.55 8.60 8.80 1s1nA11 GLU 208 HA -0.06 0.19 0.94 -0.75 4.29 4.61 1s1nA11 GLU 208 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1s1nA11 GLU 208 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 1s1nA11 GLU 208 HG2 0.01 -0.11 -0.20 -0.04 2.34 2.00 1s1nA11 GLU 208 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.24 1s1nA11 PRO 209 HA -0.79 0.07 0.43 -0.51 4.44 3.64 1s1nA11 PRO 209 HB2 -0.21 0.09 0.08 -0.04 2.28 2.20 1s1nA11 PRO 209 HB3 -0.45 -0.01 0.13 -0.04 2.02 1.66 1s1nA11 PRO 209 HG2 -0.11 0.03 0.02 -0.04 2.03 1.93 1s1nA11 PRO 209 HG3 -0.14 0.03 0.07 -0.04 2.03 1.94 1s1nA11 PRO 209 HD2 -0.11 0.08 0.24 -0.04 3.68 3.85 1s1nA11 PRO 209 HD3 -0.22 0.15 0.19 -0.04 3.65 3.72 1s1nA11 TYR 210 H -0.09 0.35 0.36 -0.55 8.29 8.36 1s1nA11 TYR 210 HA -0.06 0.19 0.83 -0.75 4.56 4.78 1s1nA11 TYR 210 HB2 -0.02 -0.03 -0.53 -0.04 3.06 2.45 1s1nA11 TYR 210 HB3 -0.02 -0.01 -0.22 -0.04 2.98 2.69 1s1nA11 TYR 210 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 1s1nA11 TYR 210 HE2 0.00 0.00 -0.10 -0.04 6.85 6.71 1s1nA11 SER 211 H -1.27 0.17 -0.02 -0.55 8.46 6.79 1s1nA11 SER 211 HA -0.25 0.18 0.80 -0.75 4.49 4.47 1s1nA11 SER 211 HB2 -0.22 0.03 0.12 -0.04 3.95 3.84 1s1nA11 SER 211 HB3 -0.19 0.02 -0.04 -0.04 3.93 3.67 1s1nA11 GLU 212 H -0.23 0.13 -0.20 -0.55 8.60 7.75 1s1nA11 GLU 212 HA -0.19 0.17 0.37 -0.75 4.29 3.89 1s1nA11 GLU 212 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1s1nA11 GLU 212 HB3 0.20 -0.00 -0.03 -0.04 1.99 2.12 1s1nA11 GLU 212 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 1s1nA11 GLU 212 HG3 0.00 0.03 0.02 -0.04 2.34 2.35