============================================================================= 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 5.869 10.205 -3.518 -99.200 -91.000 PHE 11 1.000 6.616 13.523 -18.008 -99.200 -91.000 PHE 21 1.000 2.382 13.623 -14.220 -99.200 -91.000 TRP 37 1.040 10.305 8.006 -15.976 -99.200 -91.000 TRP6 37 1.020 12.246 9.018 -16.766 -99.200 -91.000 TRP 38 1.040 9.677 7.033 -8.700 -99.200 -91.000 TRP6 38 1.020 9.614 6.470 -6.424 -99.200 -91.000 TYR 54 0.840 11.726 17.596 -11.945 -99.200 -91.000 TYR 58 0.840 -2.460 15.179 -0.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA17 THR 153 H 0.03 0.02 0.09 -0.55 8.28 7.87 1s1nA17 THR 153 HA 0.03 -0.07 0.17 -0.75 4.39 3.77 1s1nA17 THR 153 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 1s1nA17 THR 153 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 1s1nA17 GLY 154 H 0.05 0.05 0.07 -0.55 8.43 8.06 1s1nA17 GLY 154 HA2 0.10 0.31 1.02 -0.51 4.01 4.92 1s1nA17 GLY 154 HA3 0.07 -0.08 0.25 -0.51 4.01 3.74 1s1nA17 GLU 155 H 0.12 0.23 0.39 -0.55 8.60 8.80 1s1nA17 GLU 155 HA 0.09 0.20 0.87 -0.75 4.29 4.70 1s1nA17 GLU 155 HB2 0.35 -0.02 0.05 -0.04 2.09 2.43 1s1nA17 GLU 155 HB3 0.16 0.01 0.08 -0.04 1.99 2.19 1s1nA17 GLU 155 HG2 0.11 0.05 -0.06 -0.04 2.34 2.39 1s1nA17 GLU 155 HG3 0.16 -0.00 -0.23 -0.04 2.34 2.22 1s1nA17 GLU 156 H 0.07 0.15 0.16 -0.55 8.60 8.43 1s1nA17 GLU 156 HA 0.10 0.30 1.04 -0.75 4.29 4.98 1s1nA17 GLU 156 HB2 0.10 -0.09 0.19 -0.04 2.09 2.25 1s1nA17 GLU 156 HB3 0.11 0.07 -0.01 -0.04 1.99 2.11 1s1nA17 GLU 156 HG2 0.06 -0.06 -0.15 -0.04 2.34 2.14 1s1nA17 GLU 156 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.33 1s1nA17 TYR 157 H 0.17 0.53 0.35 -0.55 8.29 8.79 1s1nA17 TYR 157 HA -0.02 0.09 0.78 -0.75 4.56 4.66 1s1nA17 TYR 157 HB2 -0.19 -0.05 -0.13 -0.04 3.06 2.65 1s1nA17 TYR 157 HB3 -0.17 0.09 -0.06 -0.04 2.98 2.81 1s1nA17 TYR 157 HD2 -0.17 -0.00 -0.61 -0.04 7.15 6.32 1s1nA17 TYR 157 HE2 -0.18 -0.01 -0.16 -0.04 6.85 6.46 1s1nA17 ILE 158 H 0.06 0.75 0.31 -0.55 8.25 8.83 1s1nA17 ILE 158 HA -0.10 0.04 0.95 -0.75 4.18 4.32 1s1nA17 ILE 158 HB -0.08 -0.01 -0.34 -0.04 1.89 1.42 1s1nA17 ILE 158 HG12 0.05 0.02 -0.05 -0.04 1.49 1.47 1s1nA17 ILE 158 HG13 0.02 0.13 -0.41 -0.04 1.21 0.91 1s1nA17 ILE 158 HG23 -0.06 0.04 -0.38 -0.04 0.93 0.48 1s1nA17 ILE 158 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 1s1nA17 ALA 159 H -0.07 0.53 0.38 -0.55 8.40 8.68 1s1nA17 ALA 159 HA -0.00 0.23 0.96 -0.75 4.34 4.77 1s1nA17 ALA 159 HB3 0.07 0.02 0.07 -0.04 1.41 1.54 1s1nA17 VAL 160 H 0.10 0.52 0.28 -0.55 8.24 8.59 1s1nA17 VAL 160 HA 0.06 0.11 0.65 -0.75 4.13 4.20 1s1nA17 VAL 160 HB 0.05 0.01 0.09 -0.04 2.12 2.23 1s1nA17 VAL 160 HG13 0.04 0.03 -0.24 -0.04 0.97 0.75 1s1nA17 VAL 160 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 1s1nA17 GLY 161 H 0.14 0.10 0.17 -0.55 8.43 8.30 1s1nA17 GLY 161 HA2 0.01 0.23 0.80 -0.51 4.01 4.54 1s1nA17 GLY 161 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1s1nA17 ASP 162 H -0.00 0.22 0.07 -0.55 8.40 8.15 1s1nA17 ASP 162 HA 0.04 0.12 0.95 -0.75 4.63 4.99 1s1nA17 ASP 162 HB2 0.01 -0.03 0.07 -0.04 2.71 2.73 1s1nA17 ASP 162 HB3 -0.00 0.04 0.24 -0.04 2.70 2.94 1s1nA17 PHE 163 H 0.03 0.28 -0.07 -0.55 8.34 8.03 1s1nA17 PHE 163 HA -0.12 0.11 0.93 -0.75 4.62 4.78 1s1nA17 PHE 163 HB2 0.03 -0.04 -0.03 -0.04 3.15 3.07 1s1nA17 PHE 163 HB3 -0.07 -0.03 0.11 -0.04 3.06 3.03 1s1nA17 PHE 163 HD2 0.17 -0.06 0.07 -0.04 7.28 7.43 1s1nA17 PHE 163 HE2 0.25 0.07 0.10 -0.04 7.38 7.77 1s1nA17 PHE 163 HZ 0.25 -0.06 0.03 -0.04 7.32 7.50 1s1nA17 THR 164 H 0.08 0.16 0.18 -0.55 8.28 8.15 1s1nA17 THR 164 HA -0.43 0.04 0.84 -0.75 4.39 4.09 1s1nA17 THR 164 HB -0.05 -0.00 0.03 -0.04 4.32 4.25 1s1nA17 THR 164 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 1s1nA17 ALA 165 H -0.27 0.05 -0.07 -0.55 8.40 7.56 1s1nA17 ALA 165 HA -0.26 0.02 0.60 -0.75 4.34 3.94 1s1nA17 ALA 165 HB3 -0.13 0.03 -0.31 -0.04 1.41 0.96 1s1nA17 GLN 166 H 0.05 0.03 0.22 -0.55 8.47 8.22 1s1nA17 GLN 166 HA 0.00 0.18 0.77 -0.75 4.36 4.56 1s1nA17 GLN 166 HB2 0.08 -0.03 0.05 -0.04 2.15 2.20 1s1nA17 GLN 166 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1s1nA17 GLN 166 HG2 0.16 0.12 -0.04 -0.04 2.40 2.60 1s1nA17 GLN 166 HG3 0.10 -0.01 -0.01 -0.04 2.39 2.43 1s1nA17 GLN 166 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1s1nA17 GLN 166 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1s1nA17 GLN 167 H 0.04 -0.14 0.15 -0.55 8.47 7.97 1s1nA17 GLN 167 HA 0.00 0.21 0.78 -0.75 4.36 4.60 1s1nA17 GLN 167 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.27 1s1nA17 GLN 167 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 1s1nA17 GLN 167 HG2 0.07 -0.15 0.06 -0.04 2.40 2.34 1s1nA17 GLN 167 HG3 0.02 0.12 -0.28 -0.04 2.39 2.21 1s1nA17 GLN 167 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.82 1s1nA17 GLN 167 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 1s1nA17 VAL 168 H -0.01 0.13 0.16 -0.55 8.24 7.97 1s1nA17 VAL 168 HA -0.01 0.19 0.68 -0.75 4.13 4.24 1s1nA17 VAL 168 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 1s1nA17 VAL 168 HG13 -0.00 0.02 0.00 -0.04 0.97 0.95 1s1nA17 VAL 168 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.91 1s1nA17 GLY 169 H 0.00 0.23 0.08 -0.55 8.43 8.20 1s1nA17 GLY 169 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 1s1nA17 GLY 169 HA3 -0.00 0.19 0.84 -0.51 4.01 4.53 1s1nA17 ASP 170 H 0.03 0.16 -0.47 -0.55 8.40 7.58 1s1nA17 ASP 170 HA 0.15 -0.13 0.59 -0.75 4.63 4.48 1s1nA17 ASP 170 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.60 1s1nA17 ASP 170 HB3 -0.28 0.10 0.08 -0.04 2.70 2.55 1s1nA17 LEU 171 H -0.01 0.16 0.09 -0.55 8.37 8.06 1s1nA17 LEU 171 HA -0.03 0.23 0.75 -0.75 4.35 4.55 1s1nA17 LEU 171 HB2 0.32 -0.04 -0.13 -0.04 1.64 1.75 1s1nA17 LEU 171 HB3 0.21 -0.04 -0.11 -0.04 1.64 1.66 1s1nA17 LEU 171 HG 0.07 0.13 -0.49 -0.04 1.64 1.31 1s1nA17 LEU 171 HD13 0.07 -0.03 -0.54 -0.04 0.93 0.39 1s1nA17 LEU 171 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1s1nA17 THR 172 H -0.02 0.17 0.03 -0.55 8.28 7.91 1s1nA17 THR 172 HA -0.45 0.22 1.08 -0.75 4.39 4.49 1s1nA17 THR 172 HB -0.07 0.01 0.19 -0.04 4.32 4.40 1s1nA17 THR 172 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 1s1nA17 PHE 173 H -1.16 0.55 0.14 -0.55 8.34 7.32 1s1nA17 PHE 173 HA -0.03 0.16 0.79 -0.75 4.62 4.79 1s1nA17 PHE 173 HB2 -0.02 0.03 0.05 -0.04 3.15 3.17 1s1nA17 PHE 173 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.87 1s1nA17 PHE 173 HD2 -0.02 -0.05 -0.33 -0.04 7.28 6.85 1s1nA17 PHE 173 HE2 0.04 -0.11 -0.09 -0.04 7.38 7.18 1s1nA17 PHE 173 HZ 0.26 -0.02 -0.02 -0.04 7.32 7.50 1s1nA17 LYS 174 H 0.17 0.16 0.11 -0.55 8.42 8.30 1s1nA17 LYS 174 HA 0.06 0.10 0.95 -0.75 4.32 4.68 1s1nA17 LYS 174 HB2 0.03 0.01 -0.05 -0.04 1.87 1.82 1s1nA17 LYS 174 HB3 0.02 -0.01 -0.24 -0.04 1.79 1.52 1s1nA17 LYS 174 HG2 0.05 -0.07 -0.05 -0.04 1.46 1.35 1s1nA17 LYS 174 HG3 0.04 0.08 -0.53 -0.04 1.46 1.02 1s1nA17 LYS 174 HD2 0.02 0.03 -0.13 -0.04 1.69 1.56 1s1nA17 LYS 174 HD3 0.02 0.03 -0.15 -0.04 1.68 1.54 1s1nA17 LYS 174 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 1s1nA17 LYS 174 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1s1nA17 LYS 175 H 0.06 0.05 -0.20 -0.55 8.42 7.78 1s1nA17 LYS 175 HA 0.08 -0.11 -0.23 -0.75 4.32 3.30 1s1nA17 LYS 175 HB2 0.03 -0.13 -0.29 -0.04 1.87 1.44 1s1nA17 LYS 175 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1s1nA17 LYS 175 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1s1nA17 LYS 175 HG3 0.03 0.16 -0.21 -0.04 1.46 1.40 1s1nA17 LYS 175 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1s1nA17 LYS 175 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1s1nA17 LYS 175 HE2 0.01 0.14 0.05 -0.04 2.99 3.15 1s1nA17 LYS 175 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1s1nA17 GLY 176 H 0.07 0.25 0.23 -0.55 8.43 8.43 1s1nA17 GLY 176 HA2 0.03 0.05 0.41 -0.51 4.01 3.99 1s1nA17 GLY 176 HA3 0.03 0.09 0.84 -0.51 4.01 4.45 1s1nA17 GLU 177 H 0.02 0.27 0.41 -0.55 8.60 8.75 1s1nA17 GLU 177 HA -0.05 0.17 0.80 -0.75 4.29 4.47 1s1nA17 GLU 177 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 1s1nA17 GLU 177 HB3 0.02 0.05 -0.11 -0.04 1.99 1.90 1s1nA17 GLU 177 HG2 0.07 0.05 0.11 -0.04 2.34 2.52 1s1nA17 GLU 177 HG3 -0.03 0.06 -0.41 -0.04 2.34 1.92 1s1nA17 ILE 178 H -0.15 0.13 0.18 -0.55 8.25 7.86 1s1nA17 ILE 178 HA -0.22 0.16 0.82 -0.75 4.18 4.18 1s1nA17 ILE 178 HB -0.27 -0.04 0.16 -0.04 1.89 1.70 1s1nA17 ILE 178 HG12 -1.12 0.01 -0.02 -0.04 1.49 0.31 1s1nA17 ILE 178 HG13 -1.34 0.04 -0.10 -0.04 1.21 -0.22 1s1nA17 ILE 178 HG23 -0.26 0.03 -0.14 -0.04 0.93 0.52 1s1nA17 ILE 178 HD13 -0.35 -0.01 -0.13 -0.04 0.88 0.34 1s1nA17 LEU 179 H -0.13 0.66 0.46 -0.55 8.37 8.81 1s1nA17 LEU 179 HA -0.10 0.10 0.73 -0.75 4.35 4.33 1s1nA17 LEU 179 HB2 -0.24 -0.07 -0.05 -0.04 1.64 1.24 1s1nA17 LEU 179 HB3 -0.19 0.16 0.20 -0.04 1.64 1.76 1s1nA17 LEU 179 HG -0.13 0.07 -0.04 -0.04 1.64 1.50 1s1nA17 LEU 179 HD13 -0.24 -0.02 -0.21 -0.04 0.93 0.42 1s1nA17 LEU 179 HD23 -0.39 -0.01 -0.15 -0.04 0.89 0.31 1s1nA17 LEU 180 H -0.06 0.37 0.29 -0.55 8.37 8.43 1s1nA17 LEU 180 HA 0.02 0.37 1.03 -0.75 4.35 5.02 1s1nA17 LEU 180 HB2 -0.00 -0.07 0.09 -0.04 1.64 1.62 1s1nA17 LEU 180 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 1s1nA17 LEU 180 HG -0.00 -0.01 -0.24 -0.04 1.64 1.35 1s1nA17 LEU 180 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1s1nA17 LEU 180 HD23 0.04 0.02 -0.30 -0.04 0.89 0.61 1s1nA17 VAL 181 H 0.03 0.32 0.35 -0.55 8.24 8.39 1s1nA17 VAL 181 HA -0.04 0.15 0.85 -0.75 4.13 4.33 1s1nA17 VAL 181 HB -0.21 -0.07 0.07 -0.04 2.12 1.87 1s1nA17 VAL 181 HG13 -0.45 0.01 -0.16 -0.04 0.97 0.32 1s1nA17 VAL 181 HG23 -0.66 0.07 -0.31 -0.04 0.95 0.00 1s1nA17 ILE 182 H 0.16 0.26 -0.11 -0.55 8.25 8.02 1s1nA17 ILE 182 HA 0.13 0.19 0.92 -0.75 4.18 4.67 1s1nA17 ILE 182 HB 0.07 0.10 0.26 -0.04 1.89 2.29 1s1nA17 ILE 182 HG12 0.06 -0.02 -0.51 -0.04 1.49 0.99 1s1nA17 ILE 182 HG13 0.06 -0.16 -0.52 -0.04 1.21 0.54 1s1nA17 ILE 182 HG23 0.05 0.06 -0.12 -0.04 0.93 0.89 1s1nA17 ILE 182 HD13 0.04 0.00 -0.15 -0.04 0.88 0.73 1s1nA17 GLU 183 H 0.22 0.17 0.00 -0.55 8.60 8.44 1s1nA17 GLU 183 HA -0.08 0.05 0.34 -0.75 4.29 3.84 1s1nA17 GLU 183 HB2 0.01 0.22 0.43 -0.04 2.09 2.70 1s1nA17 GLU 183 HB3 0.04 -0.24 0.26 -0.04 1.99 2.01 1s1nA17 GLU 183 HG2 -0.13 -0.11 0.12 -0.04 2.34 2.18 1s1nA17 GLU 183 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 1s1nA17 LYS 184 H -0.37 0.17 0.11 -0.55 8.42 7.77 1s1nA17 LYS 184 HA -2.82 0.08 0.59 -0.75 4.32 1.40 1s1nA17 LYS 184 HB2 -0.41 0.02 0.15 -0.04 1.87 1.59 1s1nA17 LYS 184 HB3 -0.66 0.05 -0.06 -0.04 1.79 1.08 1s1nA17 LYS 184 HG2 -0.81 0.04 -0.17 -0.04 1.46 0.48 1s1nA17 LYS 184 HG3 -0.34 -0.09 -0.10 -0.04 1.46 0.89 1s1nA17 LYS 184 HD2 -0.13 0.01 -0.01 -0.04 1.69 1.52 1s1nA17 LYS 184 HD3 -0.11 0.03 -0.04 -0.04 1.68 1.52 1s1nA17 LYS 184 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1s1nA17 LYS 184 HE3 0.16 0.00 -0.06 -0.04 2.99 3.06 1s1nA17 LYS 185 H -2.53 0.14 -0.08 -0.55 8.42 5.39 1s1nA17 LYS 185 HA -0.16 0.01 0.31 -0.75 4.32 3.73 1s1nA17 LYS 185 HB2 0.02 -0.16 0.08 -0.04 1.87 1.78 1s1nA17 LYS 185 HB3 0.27 0.00 -0.24 -0.04 1.79 1.79 1s1nA17 LYS 185 HG2 0.45 0.03 -0.07 -0.04 1.46 1.83 1s1nA17 LYS 185 HG3 0.03 0.13 -0.03 -0.04 1.46 1.55 1s1nA17 LYS 185 HD2 0.07 0.07 0.01 -0.04 1.69 1.80 1s1nA17 LYS 185 HD3 0.34 -0.32 0.06 -0.04 1.68 1.72 1s1nA17 LYS 185 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1s1nA17 LYS 185 HE3 0.39 0.04 -0.03 -0.04 2.99 3.35 1s1nA17 PRO 186 HA -0.05 0.13 0.56 -0.51 4.44 4.57 1s1nA17 PRO 186 HB2 0.03 0.04 0.05 -0.04 2.28 2.35 1s1nA17 PRO 186 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 1s1nA17 PRO 186 HG2 0.10 -0.20 0.13 -0.04 2.03 2.02 1s1nA17 PRO 186 HG3 0.00 0.10 0.06 -0.04 2.03 2.16 1s1nA17 PRO 186 HD2 -0.12 0.37 0.04 -0.04 3.68 3.93 1s1nA17 PRO 186 HD3 -0.15 0.26 0.03 -0.04 3.65 3.74 1s1nA17 ASP 187 H 0.14 0.06 -0.07 -0.55 8.40 7.98 1s1nA17 ASP 187 HA 0.09 0.27 0.75 -0.75 4.63 4.98 1s1nA17 ASP 187 HB2 0.15 0.05 0.11 -0.04 2.71 2.98 1s1nA17 ASP 187 HB3 0.11 -0.01 -0.09 -0.04 2.70 2.67 1s1nA17 GLY 188 H 0.07 0.03 -0.43 -0.55 8.43 7.56 1s1nA17 GLY 188 HA2 -0.11 -0.02 0.28 -0.51 4.01 3.64 1s1nA17 GLY 188 HA3 -0.36 0.25 0.83 -0.51 4.01 4.22 1s1nA17 TRP 189 H 0.26 -0.12 0.01 -0.55 7.97 7.58 1s1nA17 TRP 189 HA 0.26 0.24 0.80 -0.75 4.62 5.17 1s1nA17 TRP 189 HB2 0.04 -0.10 -0.10 -0.04 3.23 3.03 1s1nA17 TRP 189 HB3 0.08 0.10 -0.19 -0.04 3.23 3.18 1s1nA17 TRP 189 HD1 0.19 -0.07 -0.43 -0.04 7.22 6.87 1s1nA17 TRP 189 HE1 0.30 0.14 -0.07 -0.04 10.20 10.52 1s1nA17 TRP 189 HE3 0.04 -0.20 -0.58 -0.04 7.59 6.81 1s1nA17 TRP 189 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.33 1s1nA17 TRP 189 HZ3 0.02 0.14 -0.07 -0.04 7.13 7.17 1s1nA17 TRP 189 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 1s1nA17 TRP 190 H 0.49 0.68 0.21 -0.55 7.97 8.80 1s1nA17 TRP 190 HA 0.05 0.15 0.61 -0.75 4.62 4.67 1s1nA17 TRP 190 HB2 -0.08 0.09 -0.07 -0.04 3.23 3.13 1s1nA17 TRP 190 HB3 -0.06 -0.08 -0.01 -0.04 3.23 3.04 1s1nA17 TRP 190 HD1 -0.16 0.00 -0.22 -0.04 7.22 6.81 1s1nA17 TRP 190 HE1 -0.15 -0.09 -0.07 -0.04 10.20 9.84 1s1nA17 TRP 190 HE3 -0.11 -0.09 -0.16 -0.04 7.59 7.18 1s1nA17 TRP 190 HZ2 -0.07 0.03 -0.07 -0.04 7.44 7.29 1s1nA17 TRP 190 HZ3 -0.03 0.01 -0.14 -0.04 7.13 6.93 1s1nA17 TRP 190 HH2 0.00 0.04 -0.08 -0.04 7.19 7.11 1s1nA17 ILE 191 H 0.20 0.26 -0.27 -0.55 8.25 7.89 1s1nA17 ILE 191 HA 0.17 0.32 1.19 -0.75 4.18 5.11 1s1nA17 ILE 191 HB 0.08 0.31 0.33 -0.04 1.89 2.58 1s1nA17 ILE 191 HG12 0.06 -0.04 0.04 -0.04 1.49 1.50 1s1nA17 ILE 191 HG13 0.10 0.09 0.05 -0.04 1.21 1.41 1s1nA17 ILE 191 HG23 0.06 -0.01 -0.01 -0.04 0.93 0.94 1s1nA17 ILE 191 HD13 0.09 -0.05 -0.26 -0.04 0.88 0.63 1s1nA17 ALA 192 H 0.11 0.23 0.04 -0.55 8.40 8.23 1s1nA17 ALA 192 HA 0.02 0.13 0.77 -0.75 4.34 4.51 1s1nA17 ALA 192 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 1s1nA17 LYS 193 H -0.03 0.39 0.36 -0.55 8.42 8.59 1s1nA17 LYS 193 HA 0.01 0.25 0.84 -0.75 4.32 4.67 1s1nA17 LYS 193 HB2 -0.00 -0.12 0.09 -0.04 1.87 1.79 1s1nA17 LYS 193 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 1s1nA17 LYS 193 HG2 0.02 0.13 0.01 -0.04 1.46 1.58 1s1nA17 LYS 193 HG3 0.02 -0.06 -0.44 -0.04 1.46 0.94 1s1nA17 LYS 193 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.51 1s1nA17 LYS 193 HD3 0.01 0.07 0.01 -0.04 1.68 1.74 1s1nA17 LYS 193 HE2 0.02 0.03 -0.04 -0.04 2.99 2.97 1s1nA17 LYS 193 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.88 1s1nA17 ASP 194 H 0.00 0.37 0.12 -0.55 8.40 8.34 1s1nA17 ASP 194 HA -0.04 0.27 0.93 -0.75 4.63 5.03 1s1nA17 ASP 194 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 1s1nA17 ASP 194 HB3 0.04 0.02 -0.11 -0.04 2.70 2.61 1s1nA17 ALA 195 H -0.01 0.19 0.12 -0.55 8.40 8.16 1s1nA17 ALA 195 HA -0.02 0.21 0.71 -0.75 4.34 4.49 1s1nA17 ALA 195 HB3 -0.02 0.04 0.18 -0.04 1.41 1.57 1s1nA17 LYS 196 H 0.00 -0.07 -0.66 -0.55 8.42 7.14 1s1nA17 LYS 196 HA 0.00 0.24 0.78 -0.75 4.32 4.59 1s1nA17 LYS 196 HB2 0.01 0.05 -0.08 -0.04 1.87 1.80 1s1nA17 LYS 196 HB3 0.01 -0.15 0.04 -0.04 1.79 1.65 1s1nA17 LYS 196 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 1s1nA17 LYS 196 HG3 0.00 0.07 0.10 -0.04 1.46 1.59 1s1nA17 LYS 196 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1s1nA17 LYS 196 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1s1nA17 LYS 196 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1s1nA17 LYS 196 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1s1nA17 GLY 197 H 0.00 -0.09 0.00 -0.55 8.43 7.80 1s1nA17 GLY 197 HA2 0.01 0.07 0.36 -0.51 4.01 3.93 1s1nA17 GLY 197 HA3 0.01 0.20 0.72 -0.51 4.01 4.43 1s1nA17 ASN 198 H 0.01 0.03 -0.05 -0.55 8.53 7.98 1s1nA17 ASN 198 HA 0.01 0.09 0.39 -0.75 4.76 4.50 1s1nA17 ASN 198 HB2 0.02 0.12 0.10 -0.04 2.88 3.08 1s1nA17 ASN 198 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1s1nA17 ASN 198 HD21 0.01 0.08 0.01 -0.04 7.03 7.09 1s1nA17 ASN 198 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1s1nA17 GLU 199 H 0.02 0.13 0.23 -0.55 8.60 8.44 1s1nA17 GLU 199 HA 0.03 0.22 1.13 -0.75 4.29 4.92 1s1nA17 GLU 199 HB2 0.03 0.11 0.12 -0.04 2.09 2.32 1s1nA17 GLU 199 HB3 0.03 -0.10 0.09 -0.04 1.99 1.97 1s1nA17 GLU 199 HG2 0.04 -0.10 -0.19 -0.04 2.34 2.04 1s1nA17 GLU 199 HG3 0.05 0.15 -0.08 -0.04 2.34 2.42 1s1nA17 GLY 200 H 0.06 0.60 0.23 -0.55 8.43 8.77 1s1nA17 GLY 200 HA2 0.08 0.41 0.70 -0.51 4.01 4.69 1s1nA17 GLY 200 HA3 0.12 -0.17 0.16 -0.51 4.01 3.61 1s1nA17 LEU 201 H 0.20 -0.00 0.18 -0.55 8.37 8.20 1s1nA17 LEU 201 HA 0.33 0.36 0.95 -0.75 4.35 5.23 1s1nA17 LEU 201 HB2 0.21 -0.12 -0.26 -0.04 1.64 1.43 1s1nA17 LEU 201 HB3 0.30 -0.02 -0.01 -0.04 1.64 1.87 1s1nA17 LEU 201 HG 0.09 0.15 -0.31 -0.04 1.64 1.53 1s1nA17 LEU 201 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.71 1s1nA17 LEU 201 HD23 0.13 0.02 -0.06 -0.04 0.89 0.94 1s1nA17 VAL 202 H 0.29 0.32 0.10 -0.55 8.24 8.40 1s1nA17 VAL 202 HA 0.50 0.20 0.90 -0.75 4.13 4.97 1s1nA17 VAL 202 HB -0.01 0.06 0.01 -0.04 2.12 2.15 1s1nA17 VAL 202 HG13 0.08 -0.03 -0.24 -0.04 0.97 0.74 1s1nA17 VAL 202 HG23 -0.18 0.04 -0.23 -0.04 0.95 0.54 1s1nA17 PRO 203 HA -0.11 0.16 0.53 -0.51 4.44 4.51 1s1nA17 PRO 203 HB2 -0.39 -0.19 0.14 -0.04 2.28 1.80 1s1nA17 PRO 203 HB3 -0.80 0.26 0.18 -0.04 2.02 1.62 1s1nA17 PRO 203 HG2 -0.10 -0.12 -0.22 -0.04 2.03 1.55 1s1nA17 PRO 203 HG3 -0.09 0.08 0.02 -0.04 2.03 2.00 1s1nA17 PRO 203 HD2 0.19 0.09 0.13 -0.04 3.68 4.04 1s1nA17 PRO 203 HD3 0.24 0.20 0.22 -0.04 3.65 4.26 1s1nA17 ARG 204 H -0.11 0.07 0.11 -0.55 8.46 7.98 1s1nA17 ARG 204 HA -0.77 0.23 0.76 -0.75 4.34 3.82 1s1nA17 ARG 204 HB2 -0.40 -0.04 0.01 -0.04 1.90 1.43 1s1nA17 ARG 204 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 1s1nA17 ARG 204 HG2 -0.21 0.16 -0.01 -0.04 1.67 1.57 1s1nA17 ARG 204 HG3 -0.84 -0.02 -0.04 -0.04 1.67 0.73 1s1nA17 ARG 204 HD2 0.04 0.00 -0.09 -0.04 3.22 3.14 1s1nA17 ARG 204 HD3 0.10 0.03 -0.06 -0.04 3.22 3.25 1s1nA17 THR 205 H -0.22 -0.08 0.11 -0.55 8.28 7.54 1s1nA17 THR 205 HA -0.31 0.08 0.38 -0.75 4.39 3.78 1s1nA17 THR 205 HB -1.04 0.07 -0.00 -0.04 4.32 3.30 1s1nA17 THR 205 HG23 -0.29 -0.01 0.11 -0.04 1.22 0.99 1s1nA17 TYR 206 H -0.29 0.03 -0.50 -0.55 8.29 6.98 1s1nA17 TYR 206 HA -0.03 0.24 0.76 -0.75 4.56 4.77 1s1nA17 TYR 206 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 1s1nA17 TYR 206 HB3 0.02 -0.07 0.09 -0.04 2.98 2.97 1s1nA17 TYR 206 HD2 -0.07 0.05 -0.08 -0.04 7.15 7.02 1s1nA17 TYR 206 HE2 -0.08 0.03 -0.05 -0.04 6.85 6.71 1s1nA17 LEU 207 H -0.07 0.67 -0.37 -0.55 8.37 8.05 1s1nA17 LEU 207 HA -0.01 0.12 0.88 -0.75 4.35 4.59 1s1nA17 LEU 207 HB2 -0.30 -0.01 -0.07 -0.04 1.64 1.23 1s1nA17 LEU 207 HB3 -0.20 -0.06 -0.06 -0.04 1.64 1.29 1s1nA17 LEU 207 HG -0.10 0.06 -0.24 -0.04 1.64 1.32 1s1nA17 LEU 207 HD13 -0.23 0.02 -0.13 -0.04 0.93 0.55 1s1nA17 LEU 207 HD23 -0.70 0.02 -0.19 -0.04 0.89 -0.02 1s1nA17 GLU 208 H 0.05 0.53 0.27 -0.55 8.60 8.90 1s1nA17 GLU 208 HA 0.01 0.20 0.92 -0.75 4.29 4.67 1s1nA17 GLU 208 HB2 0.03 -0.01 0.05 -0.04 2.09 2.11 1s1nA17 GLU 208 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1s1nA17 GLU 208 HG2 0.04 -0.11 -0.29 -0.04 2.34 1.93 1s1nA17 GLU 208 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 1s1nA17 PRO 209 HA -0.67 0.08 0.51 -0.51 4.44 3.85 1s1nA17 PRO 209 HB2 -0.22 0.10 0.10 -0.04 2.28 2.22 1s1nA17 PRO 209 HB3 -0.42 -0.01 0.13 -0.04 2.02 1.68 1s1nA17 PRO 209 HG2 -0.11 0.03 0.01 -0.04 2.03 1.92 1s1nA17 PRO 209 HG3 -0.12 0.03 0.07 -0.04 2.03 1.96 1s1nA17 PRO 209 HD2 -0.06 0.08 0.24 -0.04 3.68 3.90 1s1nA17 PRO 209 HD3 -0.14 0.15 0.18 -0.04 3.65 3.81 1s1nA17 TYR 210 H -0.11 0.37 0.36 -0.55 8.29 8.36 1s1nA17 TYR 210 HA -0.07 0.21 0.79 -0.75 4.56 4.73 1s1nA17 TYR 210 HB2 -0.05 0.03 -0.44 -0.04 3.06 2.55 1s1nA17 TYR 210 HB3 -0.06 -0.03 -0.14 -0.04 2.98 2.71 1s1nA17 TYR 210 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.02 1s1nA17 TYR 210 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1s1nA17 SER 211 H -1.68 0.20 -0.01 -0.55 8.46 6.42 1s1nA17 SER 211 HA -0.23 0.20 0.83 -0.75 4.49 4.54 1s1nA17 SER 211 HB2 -0.48 0.02 0.13 -0.04 3.95 3.57 1s1nA17 SER 211 HB3 -0.23 0.02 0.16 -0.04 3.93 3.84 1s1nA17 GLU 212 H -0.05 0.16 -0.46 -0.55 8.60 7.70 1s1nA17 GLU 212 HA 0.27 0.05 0.10 -0.75 4.29 3.96 1s1nA17 GLU 212 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1s1nA17 GLU 212 HB3 0.17 -0.00 0.02 -0.04 1.99 2.14 1s1nA17 GLU 212 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.26 1s1nA17 GLU 212 HG3 0.00 0.04 -0.07 -0.04 2.34 2.28