============================================================================= 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 5.520 10.049 -3.369 -99.200 -91.000 PHE 11 1.000 6.851 13.803 -18.328 -99.200 -91.000 PHE 21 1.000 2.483 14.078 -14.002 -99.200 -91.000 TRP 37 1.040 10.359 9.324 -16.016 -99.200 -91.000 TRP6 37 1.020 12.427 9.369 -17.088 -99.200 -91.000 TRP 38 1.040 10.236 6.918 -8.609 -99.200 -91.000 TRP6 38 1.020 10.117 6.247 -6.376 -99.200 -91.000 TYR 54 0.840 10.865 18.125 -11.814 -99.200 -91.000 TYR 58 0.840 -2.154 15.183 -0.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1nA4 THR 153 H 0.01 0.01 0.04 -0.55 8.28 7.80 1s1nA4 THR 153 HA 0.02 -0.04 0.18 -0.75 4.39 3.79 1s1nA4 THR 153 HB 0.02 0.00 -0.06 -0.04 4.32 4.24 1s1nA4 THR 153 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1s1nA4 GLY 154 H 0.04 0.05 0.09 -0.55 8.43 8.07 1s1nA4 GLY 154 HA2 0.06 0.23 0.39 -0.51 4.01 4.18 1s1nA4 GLY 154 HA3 0.04 0.05 0.69 -0.51 4.01 4.27 1s1nA4 GLU 155 H 0.09 0.05 0.37 -0.55 8.60 8.57 1s1nA4 GLU 155 HA 0.10 0.28 0.87 -0.75 4.29 4.79 1s1nA4 GLU 155 HB2 0.36 -0.02 0.04 -0.04 2.09 2.42 1s1nA4 GLU 155 HB3 0.18 -0.03 0.08 -0.04 1.99 2.18 1s1nA4 GLU 155 HG2 0.10 0.07 -0.03 -0.04 2.34 2.44 1s1nA4 GLU 155 HG3 0.13 -0.05 -0.16 -0.04 2.34 2.22 1s1nA4 GLU 156 H 0.13 0.23 0.16 -0.55 8.60 8.58 1s1nA4 GLU 156 HA 0.13 0.39 0.94 -0.75 4.29 4.99 1s1nA4 GLU 156 HB2 0.19 -0.37 0.23 -0.04 2.09 2.10 1s1nA4 GLU 156 HB3 0.08 0.08 0.03 -0.04 1.99 2.14 1s1nA4 GLU 156 HG2 0.07 0.01 -0.28 -0.04 2.34 2.10 1s1nA4 GLU 156 HG3 0.09 0.06 0.01 -0.04 2.34 2.46 1s1nA4 TYR 157 H 0.20 0.61 0.32 -0.55 8.29 8.88 1s1nA4 TYR 157 HA 0.05 -0.00 0.63 -0.75 4.56 4.48 1s1nA4 TYR 157 HB2 -0.09 -0.04 -0.19 -0.04 3.06 2.70 1s1nA4 TYR 157 HB3 -0.07 0.17 -0.25 -0.04 2.98 2.79 1s1nA4 TYR 157 HD2 -0.10 -0.03 -0.82 -0.04 7.15 6.15 1s1nA4 TYR 157 HE2 -0.18 0.01 -0.15 -0.04 6.85 6.48 1s1nA4 ILE 158 H 0.13 0.80 0.18 -0.55 8.25 8.81 1s1nA4 ILE 158 HA -0.01 0.17 1.02 -0.75 4.18 4.61 1s1nA4 ILE 158 HB 0.02 0.03 -0.09 -0.04 1.89 1.80 1s1nA4 ILE 158 HG12 0.16 0.09 -0.04 -0.04 1.49 1.65 1s1nA4 ILE 158 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 1s1nA4 ILE 158 HG23 -0.10 -0.03 -0.34 -0.04 0.93 0.41 1s1nA4 ILE 158 HD13 0.13 -0.03 -0.07 -0.04 0.88 0.87 1s1nA4 ALA 159 H 0.03 0.49 0.29 -0.55 8.40 8.66 1s1nA4 ALA 159 HA 0.12 0.31 0.78 -0.75 4.34 4.80 1s1nA4 ALA 159 HB3 0.29 0.03 0.02 -0.04 1.41 1.71 1s1nA4 VAL 160 H 0.16 0.41 0.31 -0.55 8.24 8.58 1s1nA4 VAL 160 HA 0.07 -0.00 0.93 -0.75 4.13 4.38 1s1nA4 VAL 160 HB 0.06 -0.00 0.15 -0.04 2.12 2.28 1s1nA4 VAL 160 HG13 0.07 0.05 -0.10 -0.04 0.97 0.94 1s1nA4 VAL 160 HG23 0.15 0.03 -0.06 -0.04 0.95 1.02 1s1nA4 GLY 161 H 0.13 0.11 0.17 -0.55 8.43 8.29 1s1nA4 GLY 161 HA2 -0.04 0.19 0.75 -0.51 4.01 4.40 1s1nA4 GLY 161 HA3 -0.14 0.07 0.31 -0.51 4.01 3.74 1s1nA4 ASP 162 H -0.08 0.19 0.17 -0.55 8.40 8.13 1s1nA4 ASP 162 HA -0.16 0.22 1.03 -0.75 4.63 4.97 1s1nA4 ASP 162 HB2 -0.06 -0.15 0.11 -0.04 2.71 2.57 1s1nA4 ASP 162 HB3 -0.08 -0.01 0.14 -0.04 2.70 2.71 1s1nA4 PHE 163 H -0.70 0.50 0.28 -0.55 8.34 7.87 1s1nA4 PHE 163 HA -0.18 0.15 0.89 -0.75 4.62 4.72 1s1nA4 PHE 163 HB2 -0.14 -0.03 -0.07 -0.04 3.15 2.86 1s1nA4 PHE 163 HB3 -0.96 -0.05 0.02 -0.04 3.06 2.04 1s1nA4 PHE 163 HD2 0.13 -0.02 0.01 -0.04 7.28 7.36 1s1nA4 PHE 163 HE2 0.14 -0.08 0.06 -0.04 7.38 7.46 1s1nA4 PHE 163 HZ 0.10 -0.10 0.08 -0.04 7.32 7.36 1s1nA4 THR 164 H -1.30 0.18 0.20 -0.55 8.28 6.81 1s1nA4 THR 164 HA -0.34 0.09 0.96 -0.75 4.39 4.35 1s1nA4 THR 164 HB -0.36 -0.02 -0.01 -0.04 4.32 3.89 1s1nA4 THR 164 HG23 -0.16 0.06 -0.02 -0.04 1.22 1.05 1s1nA4 ALA 165 H -0.18 0.10 -0.01 -0.55 8.40 7.77 1s1nA4 ALA 165 HA -0.13 0.04 0.76 -0.75 4.34 4.26 1s1nA4 ALA 165 HB3 -0.00 0.04 -0.29 -0.04 1.41 1.12 1s1nA4 GLN 166 H -0.06 0.01 0.21 -0.55 8.47 8.07 1s1nA4 GLN 166 HA -0.07 0.20 0.82 -0.75 4.36 4.55 1s1nA4 GLN 166 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 1s1nA4 GLN 166 HB3 -0.04 0.01 0.04 -0.04 2.02 2.00 1s1nA4 GLN 166 HG2 -0.13 0.04 -0.11 -0.04 2.40 2.16 1s1nA4 GLN 166 HG3 -0.04 0.00 -0.04 -0.04 2.39 2.28 1s1nA4 GLN 166 HE21 -0.08 0.00 -0.06 -0.04 6.97 6.79 1s1nA4 GLN 166 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1s1nA4 GLN 167 H -0.03 -0.15 0.18 -0.55 8.47 7.92 1s1nA4 GLN 167 HA -0.03 0.22 0.79 -0.75 4.36 4.58 1s1nA4 GLN 167 HB2 -0.05 0.04 0.05 -0.04 2.15 2.14 1s1nA4 GLN 167 HB3 -0.04 -0.03 0.19 -0.04 2.02 2.11 1s1nA4 GLN 167 HG2 -0.04 -0.11 -0.11 -0.04 2.40 2.11 1s1nA4 GLN 167 HG3 -0.05 0.04 -0.00 -0.04 2.39 2.34 1s1nA4 GLN 167 HE21 -0.03 -0.15 -0.34 -0.04 6.97 6.41 1s1nA4 GLN 167 HE22 -0.02 0.03 -0.08 -0.04 7.69 7.58 1s1nA4 VAL 168 H -0.02 0.12 0.17 -0.55 8.24 7.96 1s1nA4 VAL 168 HA -0.01 0.20 0.70 -0.75 4.13 4.27 1s1nA4 VAL 168 HB -0.02 0.00 0.09 -0.04 2.12 2.15 1s1nA4 VAL 168 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 1s1nA4 VAL 168 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 1s1nA4 GLY 169 H 0.00 0.23 0.09 -0.55 8.43 8.21 1s1nA4 GLY 169 HA2 -0.00 0.04 0.36 -0.51 4.01 3.91 1s1nA4 GLY 169 HA3 -0.03 0.19 0.85 -0.51 4.01 4.51 1s1nA4 ASP 170 H 0.01 0.17 -0.53 -0.55 8.40 7.50 1s1nA4 ASP 170 HA 0.14 -0.17 0.67 -0.75 4.63 4.51 1s1nA4 ASP 170 HB2 0.09 -0.05 0.06 -0.04 2.71 2.77 1s1nA4 ASP 170 HB3 0.38 0.12 0.11 -0.04 2.70 3.28 1s1nA4 LEU 171 H 0.35 0.18 0.07 -0.55 8.37 8.43 1s1nA4 LEU 171 HA 0.13 0.22 0.69 -0.75 4.35 4.63 1s1nA4 LEU 171 HB2 0.29 -0.03 -0.16 -0.04 1.64 1.70 1s1nA4 LEU 171 HB3 0.27 -0.01 -0.13 -0.04 1.64 1.72 1s1nA4 LEU 171 HG 0.09 0.11 -0.58 -0.04 1.64 1.23 1s1nA4 LEU 171 HD13 0.03 -0.02 -0.41 -0.04 0.93 0.49 1s1nA4 LEU 171 HD23 0.07 0.01 -0.18 -0.04 0.89 0.74 1s1nA4 THR 172 H 0.16 0.18 -0.00 -0.55 8.28 8.06 1s1nA4 THR 172 HA -0.08 0.29 0.97 -0.75 4.39 4.82 1s1nA4 THR 172 HB 0.02 -0.00 0.20 -0.04 4.32 4.49 1s1nA4 THR 172 HG23 -0.08 0.02 0.01 -0.04 1.22 1.13 1s1nA4 PHE 173 H -0.37 0.35 0.11 -0.55 8.34 7.87 1s1nA4 PHE 173 HA 0.03 0.17 0.88 -0.75 4.62 4.95 1s1nA4 PHE 173 HB2 0.04 0.09 0.06 -0.04 3.15 3.30 1s1nA4 PHE 173 HB3 0.05 -0.04 -0.13 -0.04 3.06 2.90 1s1nA4 PHE 173 HD2 0.10 0.01 -0.33 -0.04 7.28 7.02 1s1nA4 PHE 173 HE2 0.23 0.01 -0.14 -0.04 7.38 7.44 1s1nA4 PHE 173 HZ 0.14 -0.01 -0.06 -0.04 7.32 7.35 1s1nA4 LYS 174 H 0.19 0.16 0.16 -0.55 8.42 8.36 1s1nA4 LYS 174 HA -0.03 0.05 0.90 -0.75 4.32 4.48 1s1nA4 LYS 174 HB2 0.01 -0.05 0.04 -0.04 1.87 1.84 1s1nA4 LYS 174 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.67 1s1nA4 LYS 174 HG2 0.07 -0.09 0.04 -0.04 1.46 1.43 1s1nA4 LYS 174 HG3 0.06 0.29 -0.31 -0.04 1.46 1.46 1s1nA4 LYS 174 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1s1nA4 LYS 174 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1s1nA4 LYS 174 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1s1nA4 LYS 174 HE3 0.03 0.10 -0.06 -0.04 2.99 3.01 1s1nA4 LYS 175 H 0.02 -0.01 -0.25 -0.55 8.42 7.63 1s1nA4 LYS 175 HA 0.09 -0.06 -0.17 -0.75 4.32 3.43 1s1nA4 LYS 175 HB2 0.01 -0.08 -0.26 -0.04 1.87 1.50 1s1nA4 LYS 175 HB3 0.02 -0.04 -0.09 -0.04 1.79 1.64 1s1nA4 LYS 175 HG2 0.03 0.02 -0.32 -0.04 1.46 1.14 1s1nA4 LYS 175 HG3 0.04 -0.08 -0.05 -0.04 1.46 1.32 1s1nA4 LYS 175 HD2 -0.00 0.07 0.06 -0.04 1.69 1.78 1s1nA4 LYS 175 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.53 1s1nA4 LYS 175 HE2 0.02 0.05 0.08 -0.04 2.99 3.10 1s1nA4 LYS 175 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1s1nA4 GLY 176 H 0.07 0.06 0.11 -0.55 8.43 8.12 1s1nA4 GLY 176 HA2 0.05 0.14 0.40 -0.51 4.01 4.10 1s1nA4 GLY 176 HA3 0.04 -0.07 0.37 -0.51 4.01 3.84 1s1nA4 GLU 177 H 0.07 0.19 -0.20 -0.55 8.60 8.11 1s1nA4 GLU 177 HA -0.01 0.17 0.93 -0.75 4.29 4.63 1s1nA4 GLU 177 HB2 0.02 -0.10 0.14 -0.04 2.09 2.11 1s1nA4 GLU 177 HB3 0.06 0.25 -0.06 -0.04 1.99 2.20 1s1nA4 GLU 177 HG2 0.14 0.10 -0.01 -0.04 2.34 2.54 1s1nA4 GLU 177 HG3 0.01 -0.05 -0.54 -0.04 2.34 1.73 1s1nA4 ILE 178 H -0.07 0.13 0.17 -0.55 8.25 7.93 1s1nA4 ILE 178 HA -0.13 0.25 1.00 -0.75 4.18 4.54 1s1nA4 ILE 178 HB -0.17 -0.05 0.17 -0.04 1.89 1.81 1s1nA4 ILE 178 HG12 -0.48 0.14 -0.09 -0.04 1.49 1.02 1s1nA4 ILE 178 HG13 -0.27 -0.09 -0.41 -0.04 1.21 0.40 1s1nA4 ILE 178 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.59 1s1nA4 ILE 178 HD13 -1.05 -0.01 -0.08 -0.04 0.88 -0.30 1s1nA4 LEU 179 H -0.08 0.48 0.41 -0.55 8.37 8.63 1s1nA4 LEU 179 HA -0.09 0.28 0.97 -0.75 4.35 4.75 1s1nA4 LEU 179 HB2 -0.18 -0.04 -0.04 -0.04 1.64 1.34 1s1nA4 LEU 179 HB3 -0.20 0.00 0.19 -0.04 1.64 1.60 1s1nA4 LEU 179 HG -0.20 -0.03 -0.20 -0.04 1.64 1.17 1s1nA4 LEU 179 HD13 -0.83 -0.02 -0.12 -0.04 0.93 -0.09 1s1nA4 LEU 179 HD23 -0.14 0.05 -0.17 -0.04 0.89 0.58 1s1nA4 LEU 180 H -0.07 0.33 0.42 -0.55 8.37 8.50 1s1nA4 LEU 180 HA 0.01 0.42 1.02 -0.75 4.35 5.05 1s1nA4 LEU 180 HB2 -0.02 -0.12 0.14 -0.04 1.64 1.60 1s1nA4 LEU 180 HB3 0.01 0.11 0.16 -0.04 1.64 1.87 1s1nA4 LEU 180 HG 0.01 0.08 -0.11 -0.04 1.64 1.58 1s1nA4 LEU 180 HD13 0.03 0.01 -0.39 -0.04 0.93 0.54 1s1nA4 LEU 180 HD23 -0.02 -0.01 -0.42 -0.04 0.89 0.40 1s1nA4 VAL 181 H 0.00 0.12 0.35 -0.55 8.24 8.17 1s1nA4 VAL 181 HA -0.07 0.15 0.88 -0.75 4.13 4.33 1s1nA4 VAL 181 HB -0.12 -0.11 0.15 -0.04 2.12 2.00 1s1nA4 VAL 181 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 1s1nA4 VAL 181 HG23 -1.04 0.05 -0.32 -0.04 0.95 -0.40 1s1nA4 ILE 182 H 0.08 0.39 -0.01 -0.55 8.25 8.16 1s1nA4 ILE 182 HA 0.07 0.06 0.88 -0.75 4.18 4.43 1s1nA4 ILE 182 HB 0.03 0.17 0.23 -0.04 1.89 2.28 1s1nA4 ILE 182 HG12 0.02 -0.02 -0.35 -0.04 1.49 1.10 1s1nA4 ILE 182 HG13 0.03 -0.06 -0.71 -0.04 1.21 0.44 1s1nA4 ILE 182 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 1s1nA4 ILE 182 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 1s1nA4 GLU 183 H 0.08 0.17 0.00 -0.55 8.60 8.31 1s1nA4 GLU 183 HA -0.12 0.03 0.33 -0.75 4.29 3.78 1s1nA4 GLU 183 HB2 -0.02 0.26 0.47 -0.04 2.09 2.75 1s1nA4 GLU 183 HB3 -0.01 -0.33 0.18 -0.04 1.99 1.79 1s1nA4 GLU 183 HG2 -0.22 0.07 -0.14 -0.04 2.34 2.00 1s1nA4 GLU 183 HG3 -0.12 -0.01 0.10 -0.04 2.34 2.27 1s1nA4 LYS 184 H -0.37 0.19 0.12 -0.55 8.42 7.81 1s1nA4 LYS 184 HA -2.73 0.10 0.87 -0.75 4.32 1.80 1s1nA4 LYS 184 HB2 -0.44 0.02 0.08 -0.04 1.87 1.49 1s1nA4 LYS 184 HB3 -0.75 0.06 -0.07 -0.04 1.79 0.99 1s1nA4 LYS 184 HG2 -0.84 0.07 -0.20 -0.04 1.46 0.45 1s1nA4 LYS 184 HG3 -0.34 -0.11 -0.20 -0.04 1.46 0.77 1s1nA4 LYS 184 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 1s1nA4 LYS 184 HD3 -0.13 0.03 -0.05 -0.04 1.68 1.49 1s1nA4 LYS 184 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1s1nA4 LYS 184 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 1s1nA4 LYS 185 H -2.89 0.12 -0.03 -0.55 8.42 5.07 1s1nA4 LYS 185 HA -0.20 0.04 0.06 -0.75 4.32 3.48 1s1nA4 LYS 185 HB2 0.29 0.00 0.02 -0.04 1.87 2.14 1s1nA4 LYS 185 HB3 0.02 0.07 0.07 -0.04 1.79 1.92 1s1nA4 LYS 185 HG2 0.04 -0.11 -0.08 -0.04 1.46 1.26 1s1nA4 LYS 185 HG3 0.42 0.10 -0.36 -0.04 1.46 1.58 1s1nA4 LYS 185 HD2 0.47 0.03 -0.01 -0.04 1.69 2.13 1s1nA4 LYS 185 HD3 0.12 0.06 -0.02 -0.04 1.68 1.80 1s1nA4 LYS 185 HE2 -0.12 -0.13 0.19 -0.04 2.99 2.89 1s1nA4 LYS 185 HE3 -0.09 0.02 0.06 -0.04 2.99 2.93 1s1nA4 PRO 186 HA -0.07 0.15 0.64 -0.51 4.44 4.65 1s1nA4 PRO 186 HB2 0.02 -0.07 0.13 -0.04 2.28 2.31 1s1nA4 PRO 186 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1s1nA4 PRO 186 HG2 -0.05 0.00 0.04 -0.04 2.03 1.98 1s1nA4 PRO 186 HG3 -0.14 0.15 0.09 -0.04 2.03 2.08 1s1nA4 PRO 186 HD2 0.02 -0.14 0.21 -0.04 3.68 3.74 1s1nA4 PRO 186 HD3 -0.28 0.11 -0.47 -0.04 3.65 2.97 1s1nA4 ASP 187 H 0.09 0.12 0.07 -0.55 8.40 8.14 1s1nA4 ASP 187 HA 0.08 0.26 0.74 -0.75 4.63 4.95 1s1nA4 ASP 187 HB2 0.20 0.04 0.13 -0.04 2.71 3.04 1s1nA4 ASP 187 HB3 0.11 0.01 -0.09 -0.04 2.70 2.70 1s1nA4 GLY 188 H 0.03 0.09 -0.30 -0.55 8.43 7.71 1s1nA4 GLY 188 HA2 -0.24 0.01 0.31 -0.51 4.01 3.59 1s1nA4 GLY 188 HA3 -0.70 0.25 0.82 -0.51 4.01 3.87 1s1nA4 TRP 189 H 0.42 0.03 -0.15 -0.55 7.97 7.72 1s1nA4 TRP 189 HA 0.20 0.19 0.79 -0.75 4.62 5.05 1s1nA4 TRP 189 HB2 0.03 -0.05 -0.11 -0.04 3.23 3.06 1s1nA4 TRP 189 HB3 0.06 0.14 -0.22 -0.04 3.23 3.18 1s1nA4 TRP 189 HD1 -0.07 -0.05 -0.76 -0.04 7.22 6.30 1s1nA4 TRP 189 HE1 -0.41 0.01 -0.07 -0.04 10.20 9.69 1s1nA4 TRP 189 HE3 0.02 -0.13 -0.32 -0.04 7.59 7.11 1s1nA4 TRP 189 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1s1nA4 TRP 189 HZ3 0.02 0.15 0.01 -0.04 7.13 7.27 1s1nA4 TRP 189 HH2 0.03 0.01 -0.00 -0.04 7.19 7.18 1s1nA4 TRP 190 H 0.47 0.79 0.27 -0.55 7.97 8.95 1s1nA4 TRP 190 HA 0.02 0.07 0.42 -0.75 4.62 4.38 1s1nA4 TRP 190 HB2 -0.08 0.10 -0.06 -0.04 3.23 3.15 1s1nA4 TRP 190 HB3 -0.09 0.02 -0.02 -0.04 3.23 3.10 1s1nA4 TRP 190 HD1 -0.10 -0.08 -0.47 -0.04 7.22 6.54 1s1nA4 TRP 190 HE1 -0.10 0.03 -0.07 -0.04 10.20 10.02 1s1nA4 TRP 190 HE3 -0.11 0.01 -0.01 -0.04 7.59 7.43 1s1nA4 TRP 190 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 1s1nA4 TRP 190 HZ3 -0.01 -0.01 -0.09 -0.04 7.13 6.98 1s1nA4 TRP 190 HH2 0.02 0.03 -0.04 -0.04 7.19 7.16 1s1nA4 ILE 191 H 0.14 0.21 -0.25 -0.55 8.25 7.79 1s1nA4 ILE 191 HA 0.10 0.27 1.24 -0.75 4.18 5.04 1s1nA4 ILE 191 HB 0.04 0.16 0.36 -0.04 1.89 2.40 1s1nA4 ILE 191 HG12 0.05 -0.11 -0.23 -0.04 1.49 1.16 1s1nA4 ILE 191 HG13 0.02 -0.05 0.01 -0.04 1.21 1.14 1s1nA4 ILE 191 HG23 0.03 -0.02 0.03 -0.04 0.93 0.93 1s1nA4 ILE 191 HD13 0.03 0.03 -0.07 -0.04 0.88 0.84 1s1nA4 ALA 192 H 0.05 0.22 0.08 -0.55 8.40 8.20 1s1nA4 ALA 192 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1s1nA4 ALA 192 HB3 -0.11 -0.05 0.07 -0.04 1.41 1.28 1s1nA4 LYS 193 H -0.06 0.29 0.39 -0.55 8.42 8.49 1s1nA4 LYS 193 HA -0.02 0.12 0.91 -0.75 4.32 4.58 1s1nA4 LYS 193 HB2 -0.00 0.03 -0.16 -0.04 1.87 1.70 1s1nA4 LYS 193 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 1s1nA4 LYS 193 HG2 -0.01 0.05 0.12 -0.04 1.46 1.59 1s1nA4 LYS 193 HG3 0.00 0.10 -0.04 -0.04 1.46 1.47 1s1nA4 LYS 193 HD2 0.00 0.03 0.03 -0.04 1.69 1.72 1s1nA4 LYS 193 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1s1nA4 LYS 193 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1s1nA4 LYS 193 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1s1nA4 ASP 194 H -0.01 0.48 0.22 -0.55 8.40 8.54 1s1nA4 ASP 194 HA -0.04 0.31 0.92 -0.75 4.63 5.06 1s1nA4 ASP 194 HB2 0.01 -0.10 0.16 -0.04 2.71 2.74 1s1nA4 ASP 194 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.61 1s1nA4 ALA 195 H -0.01 0.19 0.11 -0.55 8.40 8.15 1s1nA4 ALA 195 HA -0.01 0.24 0.76 -0.75 4.34 4.58 1s1nA4 ALA 195 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 1s1nA4 LYS 196 H 0.00 -0.04 -0.48 -0.55 8.42 7.35 1s1nA4 LYS 196 HA 0.01 0.24 0.84 -0.75 4.32 4.65 1s1nA4 LYS 196 HB2 0.01 -0.11 0.07 -0.04 1.87 1.80 1s1nA4 LYS 196 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 1s1nA4 LYS 196 HG2 0.02 -0.16 -0.17 -0.04 1.46 1.10 1s1nA4 LYS 196 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1s1nA4 LYS 196 HD2 0.01 0.23 -0.11 -0.04 1.69 1.79 1s1nA4 LYS 196 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1s1nA4 LYS 196 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1s1nA4 LYS 196 HE3 0.01 -0.00 0.07 -0.04 2.99 3.02 1s1nA4 GLY 197 H 0.01 -0.04 -0.05 -0.55 8.43 7.80 1s1nA4 GLY 197 HA2 0.00 0.08 0.32 -0.51 4.01 3.91 1s1nA4 GLY 197 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 1s1nA4 ASN 198 H 0.01 0.06 -0.07 -0.55 8.53 7.99 1s1nA4 ASN 198 HA 0.01 0.07 0.42 -0.75 4.76 4.51 1s1nA4 ASN 198 HB2 0.03 0.11 -0.03 -0.04 2.88 2.94 1s1nA4 ASN 198 HB3 0.02 0.05 0.10 -0.04 2.79 2.91 1s1nA4 ASN 198 HD21 0.04 0.03 -0.14 -0.04 7.03 6.91 1s1nA4 ASN 198 HD22 0.03 0.01 -0.04 -0.04 7.74 7.71 1s1nA4 GLU 199 H 0.02 0.19 0.25 -0.55 8.60 8.51 1s1nA4 GLU 199 HA 0.01 0.03 1.00 -0.75 4.29 4.57 1s1nA4 GLU 199 HB2 0.01 0.05 0.14 -0.04 2.09 2.24 1s1nA4 GLU 199 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 1s1nA4 GLU 199 HG2 0.02 -0.13 -0.18 -0.04 2.34 2.01 1s1nA4 GLU 199 HG3 0.02 0.19 -0.05 -0.04 2.34 2.47 1s1nA4 GLY 200 H 0.02 0.49 0.14 -0.55 8.43 8.54 1s1nA4 GLY 200 HA2 0.06 0.44 0.84 -0.51 4.01 4.84 1s1nA4 GLY 200 HA3 0.10 -0.20 0.15 -0.51 4.01 3.55 1s1nA4 LEU 201 H 0.13 -0.01 0.23 -0.55 8.37 8.17 1s1nA4 LEU 201 HA 0.15 0.35 0.87 -0.75 4.35 4.96 1s1nA4 LEU 201 HB2 -0.01 -0.13 -0.14 -0.04 1.64 1.32 1s1nA4 LEU 201 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.42 1s1nA4 LEU 201 HG 0.02 0.15 -0.28 -0.04 1.64 1.49 1s1nA4 LEU 201 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 1s1nA4 LEU 201 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1s1nA4 VAL 202 H 0.20 0.38 0.14 -0.55 8.24 8.41 1s1nA4 VAL 202 HA 0.34 0.19 0.88 -0.75 4.13 4.78 1s1nA4 VAL 202 HB 0.05 0.06 -0.02 -0.04 2.12 2.17 1s1nA4 VAL 202 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 1s1nA4 VAL 202 HG23 -0.09 0.05 -0.17 -0.04 0.95 0.70 1s1nA4 PRO 203 HA -0.44 0.26 0.55 -0.51 4.44 4.30 1s1nA4 PRO 203 HB2 -0.47 -0.12 0.11 -0.04 2.28 1.76 1s1nA4 PRO 203 HB3 -0.80 0.08 0.06 -0.04 2.02 1.31 1s1nA4 PRO 203 HG2 -0.03 -0.09 -0.17 -0.04 2.03 1.69 1s1nA4 PRO 203 HG3 -0.05 0.08 -0.01 -0.04 2.03 2.01 1s1nA4 PRO 203 HD2 0.22 0.09 0.11 -0.04 3.68 4.06 1s1nA4 PRO 203 HD3 -0.11 0.19 0.16 -0.04 3.65 3.85 1s1nA4 ARG 204 H -0.31 0.24 0.27 -0.55 8.46 8.10 1s1nA4 ARG 204 HA -0.66 0.23 0.78 -0.75 4.34 3.94 1s1nA4 ARG 204 HB2 -0.13 -0.02 0.08 -0.04 1.90 1.79 1s1nA4 ARG 204 HB3 -0.22 0.02 -0.01 -0.04 1.80 1.56 1s1nA4 ARG 204 HG2 -2.29 -0.01 0.00 -0.04 1.67 -0.66 1s1nA4 ARG 204 HG3 -0.44 -0.02 -0.02 -0.04 1.67 1.16 1s1nA4 ARG 204 HD2 -0.26 -0.01 -0.09 -0.04 3.22 2.82 1s1nA4 ARG 204 HD3 -0.45 0.09 0.15 -0.04 3.22 2.97 1s1nA4 THR 205 H -0.35 -0.01 0.15 -0.55 8.28 7.52 1s1nA4 THR 205 HA -0.36 0.09 0.39 -0.75 4.39 3.75 1s1nA4 THR 205 HB -1.09 0.06 -0.01 -0.04 4.32 3.25 1s1nA4 THR 205 HG23 -0.38 0.00 0.12 -0.04 1.22 0.92 1s1nA4 TYR 206 H -0.31 0.04 -0.60 -0.55 8.29 6.87 1s1nA4 TYR 206 HA -0.02 0.24 0.75 -0.75 4.56 4.78 1s1nA4 TYR 206 HB2 0.04 0.02 -0.01 -0.04 3.06 3.07 1s1nA4 TYR 206 HB3 0.05 -0.15 0.12 -0.04 2.98 2.96 1s1nA4 TYR 206 HD2 -0.02 0.06 -0.12 -0.04 7.15 7.03 1s1nA4 TYR 206 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1s1nA4 LEU 207 H -0.09 0.68 -0.47 -0.55 8.37 7.95 1s1nA4 LEU 207 HA 0.04 0.12 0.66 -0.75 4.35 4.42 1s1nA4 LEU 207 HB2 -0.32 0.03 0.19 -0.04 1.64 1.50 1s1nA4 LEU 207 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.32 1s1nA4 LEU 207 HG -0.37 0.06 -0.10 -0.04 1.64 1.19 1s1nA4 LEU 207 HD13 -0.32 -0.02 -0.26 -0.04 0.93 0.29 1s1nA4 LEU 207 HD23 -0.06 -0.03 -0.25 -0.04 0.89 0.50 1s1nA4 GLU 208 H 0.09 0.48 0.13 -0.55 8.60 8.75 1s1nA4 GLU 208 HA -0.01 0.19 0.93 -0.75 4.29 4.65 1s1nA4 GLU 208 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1s1nA4 GLU 208 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1s1nA4 GLU 208 HG2 0.06 -0.09 -0.17 -0.04 2.34 2.09 1s1nA4 GLU 208 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 1s1nA4 PRO 209 HA -0.74 0.02 0.32 -0.51 4.44 3.53 1s1nA4 PRO 209 HB2 -0.22 0.07 -0.05 -0.04 2.28 2.04 1s1nA4 PRO 209 HB3 -0.48 -0.00 0.07 -0.04 2.02 1.56 1s1nA4 PRO 209 HG2 -0.12 0.06 0.02 -0.04 2.03 1.94 1s1nA4 PRO 209 HG3 -0.16 0.03 0.05 -0.04 2.03 1.91 1s1nA4 PRO 209 HD2 -0.10 0.08 0.24 -0.04 3.68 3.87 1s1nA4 PRO 209 HD3 -0.23 0.15 0.18 -0.04 3.65 3.71 1s1nA4 TYR 210 H -0.09 0.23 0.15 -0.55 8.29 8.03 1s1nA4 TYR 210 HA -0.05 0.24 0.81 -0.75 4.56 4.80 1s1nA4 TYR 210 HB2 -0.00 0.01 -0.43 -0.04 3.06 2.59 1s1nA4 TYR 210 HB3 -0.02 -0.05 -0.01 -0.04 2.98 2.86 1s1nA4 TYR 210 HD2 -0.00 -0.05 -0.01 -0.04 7.15 7.05 1s1nA4 TYR 210 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1s1nA4 SER 211 H 0.08 0.01 0.13 -0.55 8.46 8.14 1s1nA4 SER 211 HA -0.25 0.25 0.86 -0.75 4.49 4.59 1s1nA4 SER 211 HB2 -0.20 -0.07 0.10 -0.04 3.95 3.73 1s1nA4 SER 211 HB3 -0.22 0.05 0.01 -0.04 3.93 3.73 1s1nA4 GLU 212 H 0.11 -0.01 0.16 -0.55 8.60 8.31 1s1nA4 GLU 212 HA 0.01 0.28 0.68 -0.75 4.29 4.50 1s1nA4 GLU 212 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1s1nA4 GLU 212 HB3 0.03 0.08 -0.05 -0.04 1.99 2.00 1s1nA4 GLU 212 HG2 0.14 -0.03 0.05 -0.04 2.34 2.46 1s1nA4 GLU 212 HG3 0.17 -0.03 0.12 -0.04 2.34 2.57