============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 12 0.900 20.115 43.674 0.936 -99.200 -91.000 PHE 18 1.000 30.797 41.937 16.160 -99.200 -91.000 PHE 26 1.000 27.343 44.650 20.500 -99.200 -91.000 TRP 28 1.040 27.377 37.503 19.057 -99.200 -91.000 TRP6 28 1.020 26.536 35.457 18.246 -99.200 -91.000 HIS 50 0.900 18.733 47.459 13.286 -99.200 -91.000 TYR 53 0.840 14.062 49.732 13.682 -99.200 -91.000 TYR 57 0.840 19.107 56.178 5.815 -99.200 -91.000 HIS 64 0.900 13.864 57.812 11.969 -99.200 -91.000 PHE 82 1.000 25.905 46.196 25.478 -99.200 -91.000 HIS 85 0.900 26.141 57.910 21.615 -99.200 -91.000 TYR 98 0.840 29.305 47.697 1.789 -99.200 -91.000 PHE 99 1.000 23.377 51.978 5.977 -99.200 -91.000 PHE 102 1.000 32.715 54.233 14.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vv7D1 THR 151 HA -0.03 -0.06 0.10 -0.75 4.39 3.65 2vv7D1 THR 151 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 2vv7D1 THR 151 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2vv7D1 ILE 152 H -0.04 0.10 0.07 -0.55 8.25 7.83 2vv7D1 ILE 152 HA -0.08 0.20 0.77 -0.75 4.18 4.32 2vv7D1 ILE 152 HB -0.19 -0.02 -0.05 -0.04 1.89 1.59 2vv7D1 ILE 152 HG12 -0.80 -0.06 -0.07 -0.04 1.49 0.52 2vv7D1 ILE 152 HG13 -0.36 0.11 0.01 -0.04 1.21 0.93 2vv7D1 ILE 152 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 2vv7D1 ILE 152 HD13 -0.73 -0.01 -0.05 -0.04 0.88 0.06 2vv7D1 PRO 153 HA 0.07 0.07 0.40 -0.51 4.44 4.47 2vv7D1 PRO 153 HB2 0.23 -0.04 -0.17 -0.04 2.28 2.25 2vv7D1 PRO 153 HB3 0.12 0.13 -0.08 -0.04 2.02 2.15 2vv7D1 PRO 153 HG2 0.25 0.00 -0.37 -0.04 2.03 1.87 2vv7D1 PRO 153 HG3 0.14 0.08 -0.16 -0.04 2.03 2.05 2vv7D1 PRO 153 HD2 0.06 0.05 0.08 -0.04 3.68 3.83 2vv7D1 PRO 153 HD3 0.03 0.26 0.11 -0.04 3.65 4.02 2vv7D1 ASP 154 H 0.06 0.13 0.16 -0.55 8.40 8.21 2vv7D1 ASP 154 HA 0.12 0.32 0.97 -0.75 4.63 5.29 2vv7D1 ASP 154 HB2 0.03 -0.15 0.10 -0.04 2.71 2.65 2vv7D1 ASP 154 HB3 0.05 0.08 0.10 -0.04 2.70 2.88 2vv7D1 ALA 155 H 0.08 0.19 -0.06 -0.55 8.40 8.07 2vv7D1 ALA 155 HA -0.03 -0.15 0.55 -0.75 4.34 3.96 2vv7D1 ALA 155 HB3 0.04 0.11 0.04 -0.04 1.41 1.57 2vv7D1 MET 156 H -0.10 0.08 0.25 -0.55 8.47 8.15 2vv7D1 MET 156 HA -0.37 0.47 1.12 -0.75 4.52 4.98 2vv7D1 MET 156 HB2 -0.23 0.08 -0.21 -0.04 2.15 1.75 2vv7D1 MET 156 HB3 -0.15 -0.13 0.03 -0.04 2.03 1.74 2vv7D1 MET 156 HG2 -0.36 -0.03 -0.33 -0.04 2.63 1.87 2vv7D1 MET 156 HG3 -1.32 0.08 -0.15 -0.04 2.56 1.13 2vv7D1 MET 156 HE3 -0.03 -0.03 -0.08 -0.04 2.10 1.92 2vv7D1 ILE 157 H -0.25 0.75 0.38 -0.55 8.25 8.58 2vv7D1 ILE 157 HA -0.01 0.19 1.03 -0.75 4.18 4.63 2vv7D1 ILE 157 HB -0.02 -0.03 0.11 -0.04 1.89 1.91 2vv7D1 ILE 157 HG12 -0.09 0.00 -0.08 -0.04 1.49 1.28 2vv7D1 ILE 157 HG13 -0.10 -0.12 -0.51 -0.04 1.21 0.44 2vv7D1 ILE 157 HG23 0.12 0.01 -0.06 -0.04 0.93 0.96 2vv7D1 ILE 157 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.67 2vv7D1 VAL 158 H 0.04 0.51 0.33 -0.55 8.24 8.57 2vv7D1 VAL 158 HA 0.05 0.40 1.15 -0.75 4.13 4.98 2vv7D1 VAL 158 HB 0.02 -0.12 0.12 -0.04 2.12 2.10 2vv7D1 VAL 158 HG13 0.07 0.02 -0.15 -0.04 0.97 0.87 2vv7D1 VAL 158 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 2vv7D1 ILE 159 H 0.16 0.63 0.35 -0.55 8.25 8.85 2vv7D1 ILE 159 HA 0.10 0.23 0.98 -0.75 4.18 4.73 2vv7D1 ILE 159 HB 0.10 -0.11 -0.19 -0.04 1.89 1.65 2vv7D1 ILE 159 HG12 0.19 0.06 0.05 -0.04 1.49 1.75 2vv7D1 ILE 159 HG13 0.34 -0.03 -0.03 -0.04 1.21 1.45 2vv7D1 ILE 159 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.65 2vv7D1 ILE 159 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 2vv7D1 ASP 160 H 0.10 0.53 0.23 -0.55 8.40 8.71 2vv7D1 ASP 160 HA -0.27 0.28 0.85 -0.75 4.63 4.74 2vv7D1 ASP 160 HB2 -0.22 0.04 0.24 -0.04 2.71 2.73 2vv7D1 ASP 160 HB3 0.10 0.08 0.11 -0.04 2.70 2.95 2vv7D1 GLY 161 H -0.24 0.26 0.20 -0.55 8.43 8.10 2vv7D1 GLY 161 HA2 0.22 0.12 0.39 -0.51 4.01 4.22 2vv7D1 GLY 161 HA3 -0.15 0.10 0.37 -0.51 4.01 3.82 2vv7D1 HIS 162 H 0.01 -0.05 -0.50 -0.55 8.41 7.32 2vv7D1 HIS 162 HA 0.01 0.26 0.76 -0.75 4.63 4.91 2vv7D1 HIS 162 HB2 -0.01 -0.06 0.04 -0.04 3.26 3.20 2vv7D1 HIS 162 HB3 -0.01 0.04 0.16 -0.04 3.20 3.34 2vv7D1 HIS 162 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.80 2vv7D1 HIS 162 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2vv7D1 GLY 163 H 0.06 0.46 -0.22 -0.55 8.43 8.19 2vv7D1 GLY 163 HA2 0.06 0.06 0.26 -0.51 4.01 3.88 2vv7D1 GLY 163 HA3 0.05 0.10 0.46 -0.51 4.01 4.10 2vv7D1 ILE 164 H 0.07 -0.06 -0.33 -0.55 8.25 7.37 2vv7D1 ILE 164 HA -0.03 0.20 0.47 -0.75 4.18 4.07 2vv7D1 ILE 164 HB 0.04 -0.13 0.04 -0.04 1.89 1.79 2vv7D1 ILE 164 HG12 0.06 -0.09 -0.18 -0.04 1.49 1.23 2vv7D1 ILE 164 HG13 0.00 0.05 -0.07 -0.04 1.21 1.15 2vv7D1 ILE 164 HG23 -0.02 0.07 -0.21 -0.04 0.93 0.73 2vv7D1 ILE 164 HD13 -0.03 0.03 -0.26 -0.04 0.88 0.59 2vv7D1 ILE 165 H -0.09 0.70 0.31 -0.55 8.25 8.62 2vv7D1 ILE 165 HA 0.00 0.07 0.63 -0.75 4.18 4.13 2vv7D1 ILE 165 HB -0.19 0.18 0.15 -0.04 1.89 1.98 2vv7D1 ILE 165 HG12 -0.09 -0.06 -0.02 -0.04 1.49 1.28 2vv7D1 ILE 165 HG13 -0.16 0.01 -0.00 -0.04 1.21 1.02 2vv7D1 ILE 165 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 2vv7D1 ILE 165 HD13 -0.46 0.01 -0.11 -0.04 0.88 0.28 2vv7D1 GLN 166 H 0.06 0.92 0.56 -0.55 8.47 9.47 2vv7D1 GLN 166 HA 0.03 0.14 0.83 -0.75 4.36 4.61 2vv7D1 GLN 166 HB2 0.08 -0.01 -0.07 -0.04 2.15 2.10 2vv7D1 GLN 166 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 2vv7D1 GLN 166 HG2 0.15 0.09 -0.06 -0.04 2.40 2.54 2vv7D1 GLN 166 HG3 0.35 -0.01 -0.24 -0.04 2.39 2.45 2vv7D1 GLN 166 HE21 0.07 -0.00 -0.11 -0.04 6.97 6.89 2vv7D1 GLN 166 HE22 0.08 0.16 -0.30 -0.04 7.69 7.58 2vv7D1 LEU 167 H 0.06 0.36 0.36 -0.55 8.37 8.60 2vv7D1 LEU 167 HA 0.06 0.18 0.71 -0.75 4.35 4.55 2vv7D1 LEU 167 HB2 0.01 0.12 -0.17 -0.04 1.64 1.56 2vv7D1 LEU 167 HB3 0.01 -0.10 0.04 -0.04 1.64 1.55 2vv7D1 LEU 167 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2vv7D1 LEU 167 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 2vv7D1 LEU 167 HD23 -0.01 -0.01 -0.31 -0.04 0.89 0.52 2vv7D1 PHE 168 H 0.14 0.26 0.01 -0.55 8.34 8.20 2vv7D1 PHE 168 HA -0.02 0.17 0.93 -0.75 4.62 4.95 2vv7D1 PHE 168 HB2 -0.03 0.01 -0.38 -0.04 3.15 2.70 2vv7D1 PHE 168 HB3 0.01 -0.10 0.08 -0.04 3.06 3.01 2vv7D1 PHE 168 HD2 -0.01 -0.05 -0.12 -0.04 7.28 7.05 2vv7D1 PHE 168 HE2 -0.03 0.11 -0.13 -0.04 7.38 7.29 2vv7D1 PHE 168 HZ 0.12 0.04 -0.14 -0.04 7.32 7.30 2vv7D1 SER 169 H -0.15 0.75 0.35 -0.55 8.46 8.86 2vv7D1 SER 169 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2vv7D1 SER 169 HB2 -0.03 0.01 0.26 -0.04 3.95 4.15 2vv7D1 SER 169 HB3 -0.06 0.12 0.22 -0.04 3.93 4.17 2vv7D1 THR 170 H -0.00 0.21 0.25 -0.55 8.28 8.18 2vv7D1 THR 170 HA 0.02 0.08 0.45 -0.75 4.39 4.18 2vv7D1 THR 170 HB 0.00 0.00 0.16 -0.04 4.32 4.44 2vv7D1 THR 170 HG23 0.01 0.02 0.00 -0.04 1.22 1.22 2vv7D1 ALA 171 H -0.02 0.17 -0.10 -0.55 8.40 7.89 2vv7D1 ALA 171 HA -0.03 0.12 0.49 -0.75 4.34 4.17 2vv7D1 ALA 171 HB3 -0.01 0.06 -0.18 -0.04 1.41 1.24 2vv7D1 ALA 172 H -0.15 0.15 -0.26 -0.55 8.40 7.59 2vv7D1 ALA 172 HA -0.01 0.08 0.55 -0.75 4.34 4.20 2vv7D1 ALA 172 HB3 -0.57 0.01 -0.00 -0.04 1.41 0.80 2vv7D1 GLU 173 H -0.16 0.55 -0.07 -0.55 8.60 8.37 2vv7D1 GLU 173 HA 0.42 0.18 0.47 -0.75 4.29 4.60 2vv7D1 GLU 173 HB2 0.07 0.15 0.21 -0.04 2.09 2.48 2vv7D1 GLU 173 HB3 0.17 -0.04 0.01 -0.04 1.99 2.08 2vv7D1 GLU 173 HG2 0.43 0.01 0.14 -0.04 2.34 2.88 2vv7D1 GLU 173 HG3 0.14 0.12 -0.10 -0.04 2.34 2.47 2vv7D1 ARG 174 H 0.00 0.38 -0.32 -0.55 8.46 7.97 2vv7D1 ARG 174 HA 0.02 0.04 0.25 -0.75 4.34 3.90 2vv7D1 ARG 174 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 2vv7D1 ARG 174 HB3 -0.03 0.06 0.11 -0.04 1.80 1.90 2vv7D1 ARG 174 HG2 -0.05 0.05 -0.11 -0.04 1.67 1.52 2vv7D1 ARG 174 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 2vv7D1 ARG 174 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.10 2vv7D1 ARG 174 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 2vv7D1 LEU 175 H -0.05 0.29 -0.20 -0.55 8.37 7.86 2vv7D1 LEU 175 HA -0.29 0.07 0.46 -0.75 4.35 3.84 2vv7D1 LEU 175 HB2 -0.20 0.01 0.13 -0.04 1.64 1.55 2vv7D1 LEU 175 HB3 -0.20 -0.01 0.21 -0.04 1.64 1.59 2vv7D1 LEU 175 HG -0.94 0.02 -0.18 -0.04 1.64 0.50 2vv7D1 LEU 175 HD13 -0.77 -0.00 0.01 -0.04 0.93 0.13 2vv7D1 LEU 175 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 2vv7D1 PHE 176 H 0.24 0.58 -0.02 -0.55 8.34 8.59 2vv7D1 PHE 176 HA 0.26 0.15 0.47 -0.75 4.62 4.74 2vv7D1 PHE 176 HB2 0.60 0.03 0.03 -0.04 3.15 3.78 2vv7D1 PHE 176 HB3 0.62 0.02 0.06 -0.04 3.06 3.73 2vv7D1 PHE 176 HD2 0.22 0.17 -0.02 -0.04 7.28 7.61 2vv7D1 PHE 176 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.41 2vv7D1 PHE 176 HZ 0.16 -0.02 -0.11 -0.04 7.32 7.31 2vv7D1 GLY 177 H 0.20 0.45 -0.23 -0.55 8.43 8.31 2vv7D1 GLY 177 HA2 0.04 0.07 0.26 -0.51 4.01 3.88 2vv7D1 GLY 177 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.81 2vv7D1 TRP 178 H 0.58 0.16 -0.13 -0.55 7.97 8.03 2vv7D1 TRP 178 HA 0.08 0.16 0.86 -0.75 4.62 4.96 2vv7D1 TRP 178 HB2 0.17 -0.06 -0.07 -0.04 3.23 3.23 2vv7D1 TRP 178 HB3 -0.08 0.03 -0.13 -0.04 3.23 3.01 2vv7D1 TRP 178 HD1 0.26 -0.03 -0.20 -0.04 7.22 7.20 2vv7D1 TRP 178 HE1 0.08 0.18 -0.19 -0.04 10.20 10.23 2vv7D1 TRP 178 HE3 -0.05 -0.10 -0.08 -0.04 7.59 7.33 2vv7D1 TRP 178 HZ2 0.00 0.09 -0.03 -0.04 7.44 7.46 2vv7D1 TRP 178 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 2vv7D1 TRP 178 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.11 2vv7D1 SER 179 H 0.24 0.14 0.10 -0.55 8.46 8.40 2vv7D1 SER 179 HA 0.27 0.25 0.99 -0.75 4.49 5.24 2vv7D1 SER 179 HB2 0.12 -0.02 0.16 -0.04 3.95 4.17 2vv7D1 SER 179 HB3 0.12 0.11 0.07 -0.04 3.93 4.19 2vv7D1 GLU 180 H 0.20 0.19 0.16 -0.55 8.60 8.61 2vv7D1 GLU 180 HA 0.11 0.07 0.30 -0.75 4.29 4.01 2vv7D1 GLU 180 HB2 0.18 0.09 0.19 -0.04 2.09 2.50 2vv7D1 GLU 180 HB3 0.09 0.00 0.05 -0.04 1.99 2.09 2vv7D1 GLU 180 HG2 0.07 0.05 -0.06 -0.04 2.34 2.35 2vv7D1 GLU 180 HG3 0.19 -0.06 0.07 -0.04 2.34 2.50 2vv7D1 LEU 181 H 0.08 0.03 -0.16 -0.55 8.37 7.77 2vv7D1 LEU 181 HA 0.03 0.09 0.40 -0.75 4.35 4.11 2vv7D1 LEU 181 HB2 0.05 -0.02 0.09 -0.04 1.64 1.71 2vv7D1 LEU 181 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 2vv7D1 LEU 181 HG 0.03 0.09 -0.19 -0.04 1.64 1.54 2vv7D1 LEU 181 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 2vv7D1 LEU 181 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 2vv7D1 GLU 182 H 0.10 0.05 -0.30 -0.55 8.60 7.90 2vv7D1 GLU 182 HA 0.04 0.17 0.63 -0.75 4.29 4.38 2vv7D1 GLU 182 HB2 0.40 -0.03 0.05 -0.04 2.09 2.46 2vv7D1 GLU 182 HB3 0.34 0.04 0.00 -0.04 1.99 2.33 2vv7D1 GLU 182 HG2 0.11 0.06 -0.07 -0.04 2.34 2.40 2vv7D1 GLU 182 HG3 0.12 -0.14 -0.02 -0.04 2.34 2.26 2vv7D1 ALA 183 H -0.09 0.45 -0.04 -0.55 8.40 8.16 2vv7D1 ALA 183 HA -0.61 0.09 0.47 -0.75 4.34 3.54 2vv7D1 ALA 183 HB3 -1.00 -0.05 -0.11 -0.04 1.41 0.21 2vv7D1 ILE 184 H -0.12 0.66 -0.11 -0.55 8.25 8.13 2vv7D1 ILE 184 HA -0.11 -0.03 0.12 -0.75 4.18 3.41 2vv7D1 ILE 184 HB -0.03 0.07 0.05 -0.04 1.89 1.93 2vv7D1 ILE 184 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 2vv7D1 ILE 184 HG13 0.01 0.06 -0.10 -0.04 1.21 1.13 2vv7D1 ILE 184 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 2vv7D1 ILE 184 HD13 -0.02 -0.09 -0.33 -0.04 0.88 0.41 2vv7D1 GLY 185 H -0.08 0.55 0.31 -0.55 8.43 8.66 2vv7D1 GLY 185 HA2 -0.04 -0.08 0.34 -0.51 4.01 3.71 2vv7D1 GLY 185 HA3 -0.06 0.14 0.64 -0.51 4.01 4.22 2vv7D1 GLN 186 H -0.19 0.53 -0.10 -0.55 8.47 8.17 2vv7D1 GLN 186 HA -0.14 0.10 0.76 -0.75 4.36 4.32 2vv7D1 GLN 186 HB2 -0.41 0.11 0.07 -0.04 2.15 1.88 2vv7D1 GLN 186 HB3 -0.32 -0.07 0.09 -0.04 2.02 1.68 2vv7D1 GLN 186 HG2 -0.16 -0.06 -0.06 -0.04 2.40 2.08 2vv7D1 GLN 186 HG3 -0.23 0.31 -0.08 -0.04 2.39 2.34 2vv7D1 GLN 186 HE21 -0.38 -0.12 -0.06 -0.04 6.97 6.38 2vv7D1 GLN 186 HE22 -0.29 0.63 -0.01 -0.04 7.69 7.97 2vv7D1 ASN 187 H -0.14 0.13 0.16 -0.55 8.53 8.14 2vv7D1 ASN 187 HA -0.08 0.19 0.60 -0.75 4.76 4.72 2vv7D1 ASN 187 HB2 -0.07 0.07 0.12 -0.04 2.88 2.97 2vv7D1 ASN 187 HB3 -0.10 -0.03 0.12 -0.04 2.79 2.75 2vv7D1 ASN 187 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 2vv7D1 ASN 187 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2vv7D1 VAL 188 H -0.09 0.76 0.35 -0.55 8.24 8.71 2vv7D1 VAL 188 HA -0.24 0.08 0.37 -0.75 4.13 3.59 2vv7D1 VAL 188 HB -0.08 0.03 0.07 -0.04 2.12 2.10 2vv7D1 VAL 188 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 2vv7D1 VAL 188 HG23 -0.16 -0.00 -0.02 -0.04 0.95 0.72 2vv7D1 ASN 189 H -0.14 0.03 -0.52 -0.55 8.53 7.36 2vv7D1 ASN 189 HA -0.26 0.08 0.36 -0.75 4.76 4.19 2vv7D1 ASN 189 HB2 -0.08 0.03 0.16 -0.04 2.88 2.94 2vv7D1 ASN 189 HB3 -0.08 -0.08 0.08 -0.04 2.79 2.68 2vv7D1 ASN 189 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 2vv7D1 ASN 189 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.69 2vv7D1 ILE 190 H -0.21 0.46 -0.42 -0.55 8.25 7.53 2vv7D1 ILE 190 HA -0.05 0.07 0.44 -0.75 4.18 3.88 2vv7D1 ILE 190 HB -0.18 0.01 0.05 -0.04 1.89 1.73 2vv7D1 ILE 190 HG12 -0.46 0.21 -0.01 -0.04 1.49 1.20 2vv7D1 ILE 190 HG13 -0.50 0.04 -0.32 -0.04 1.21 0.40 2vv7D1 ILE 190 HG23 -0.20 -0.00 0.04 -0.04 0.93 0.72 2vv7D1 ILE 190 HD13 -1.47 -0.02 -0.09 -0.04 0.88 -0.75 2vv7D1 LEU 191 H -0.19 0.44 -0.38 -0.55 8.37 7.69 2vv7D1 LEU 191 HA 0.13 0.30 0.58 -0.75 4.35 4.60 2vv7D1 LEU 191 HB2 -0.29 0.04 0.08 -0.04 1.64 1.43 2vv7D1 LEU 191 HB3 -0.60 -0.07 0.16 -0.04 1.64 1.09 2vv7D1 LEU 191 HG -0.37 0.02 0.02 -0.04 1.64 1.27 2vv7D1 LEU 191 HD13 -0.55 -0.04 -0.03 -0.04 0.93 0.28 2vv7D1 LEU 191 HD23 -0.29 0.01 -0.16 -0.04 0.89 0.40 2vv7D1 MET 192 H -0.01 0.44 -0.45 -0.55 8.47 7.89 2vv7D1 MET 192 HA 0.02 0.12 0.93 -0.75 4.52 4.84 2vv7D1 MET 192 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 2vv7D1 MET 192 HB3 -0.07 -0.04 -0.32 -0.04 2.03 1.56 2vv7D1 MET 192 HG2 -0.09 0.24 0.02 -0.04 2.63 2.76 2vv7D1 MET 192 HG3 -0.03 0.01 -0.29 -0.04 2.56 2.21 2vv7D1 MET 192 HE3 -0.59 -0.01 -0.22 -0.04 2.10 1.24 2vv7D1 PRO 193 HA 0.03 0.13 0.53 -0.51 4.44 4.62 2vv7D1 PRO 193 HB2 0.01 0.14 0.06 -0.04 2.28 2.45 2vv7D1 PRO 193 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2vv7D1 PRO 193 HG2 0.00 -0.03 -0.04 -0.04 2.03 1.92 2vv7D1 PRO 193 HG3 -0.01 0.05 -0.09 -0.04 2.03 1.93 2vv7D1 PRO 193 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2vv7D1 PRO 193 HD3 -0.02 0.15 -0.10 -0.04 3.65 3.65 2vv7D1 GLU 194 H 0.02 0.18 0.17 -0.55 8.60 8.42 2vv7D1 GLU 194 HA 0.01 -0.17 0.67 -0.75 4.29 4.04 2vv7D1 GLU 194 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2vv7D1 GLU 194 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 2vv7D1 GLU 194 HG2 0.01 0.05 0.04 -0.04 2.34 2.41 2vv7D1 GLU 194 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 2vv7D1 PRO 195 HA 0.00 -0.00 0.38 -0.51 4.44 4.31 2vv7D1 PRO 195 HB2 0.01 0.04 -0.06 -0.04 2.28 2.24 2vv7D1 PRO 195 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2vv7D1 PRO 195 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 2vv7D1 PRO 195 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2vv7D1 PRO 195 HD2 0.03 0.05 0.13 -0.04 3.68 3.85 2vv7D1 PRO 195 HD3 0.02 0.22 0.49 -0.04 3.65 4.34 2vv7D1 ASP 196 H 0.04 0.29 -0.12 -0.55 8.40 8.06 2vv7D1 ASP 196 HA 0.15 0.01 0.28 -0.75 4.63 4.32 2vv7D1 ASP 196 HB2 0.06 0.21 0.06 -0.04 2.71 3.00 2vv7D1 ASP 196 HB3 0.16 -0.02 -0.08 -0.04 2.70 2.70 2vv7D1 ARG 197 H 0.00 0.31 -0.35 -0.55 8.46 7.87 2vv7D1 ARG 197 HA -0.04 0.04 0.25 -0.75 4.34 3.84 2vv7D1 ARG 197 HB2 -0.02 0.33 -0.16 -0.04 1.90 2.01 2vv7D1 ARG 197 HB3 -0.01 -0.18 -0.06 -0.04 1.80 1.51 2vv7D1 ARG 197 HG2 -0.03 -0.09 -0.28 -0.04 1.67 1.23 2vv7D1 ARG 197 HG3 -0.05 -0.06 -0.08 -0.04 1.67 1.44 2vv7D1 ARG 197 HD2 -0.00 0.33 0.02 -0.04 3.22 3.52 2vv7D1 ARG 197 HD3 -0.00 -0.11 -0.06 -0.04 3.22 3.01 2vv7D1 SER 198 H -0.03 0.11 -0.11 -0.55 8.46 7.89 2vv7D1 SER 198 HA -0.05 0.04 0.33 -0.75 4.49 4.06 2vv7D1 SER 198 HB2 -0.04 0.08 0.08 -0.04 3.95 4.03 2vv7D1 SER 198 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.94 2vv7D1 ARG 199 H -0.14 0.38 -0.71 -0.55 8.46 7.44 2vv7D1 ARG 199 HA -0.23 0.13 0.69 -0.75 4.34 4.17 2vv7D1 ARG 199 HB2 -0.28 0.10 0.00 -0.04 1.90 1.68 2vv7D1 ARG 199 HB3 -0.43 -0.07 0.02 -0.04 1.80 1.28 2vv7D1 ARG 199 HG2 -0.08 -0.01 -0.14 -0.04 1.67 1.40 2vv7D1 ARG 199 HG3 -0.06 0.17 -0.12 -0.04 1.67 1.62 2vv7D1 ARG 199 HD2 0.06 -0.02 -0.15 -0.04 3.22 3.06 2vv7D1 ARG 199 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 2vv7D1 HIS 200 H -0.17 0.48 -0.04 -0.55 8.41 8.13 2vv7D1 HIS 200 HA -0.89 0.02 0.20 -0.75 4.63 3.21 2vv7D1 HIS 200 HB2 -0.12 0.26 0.14 -0.04 3.26 3.50 2vv7D1 HIS 200 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 2vv7D1 HIS 200 HD2 -0.05 -0.04 -0.18 -0.04 6.97 6.65 2vv7D1 HIS 200 HE1 0.03 0.01 -0.09 -0.04 7.75 7.65 2vv7D1 ASP 201 H -0.10 0.24 -0.14 -0.55 8.40 7.85 2vv7D1 ASP 201 HA -0.03 0.04 0.39 -0.75 4.63 4.28 2vv7D1 ASP 201 HB2 -0.06 0.05 0.04 -0.04 2.71 2.70 2vv7D1 ASP 201 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 2vv7D1 SER 202 H -0.18 0.22 -0.30 -0.55 8.46 7.65 2vv7D1 SER 202 HA -0.05 0.03 0.59 -0.75 4.49 4.31 2vv7D1 SER 202 HB2 -0.16 0.22 0.09 -0.04 3.95 4.05 2vv7D1 SER 202 HB3 -0.04 -0.01 -0.00 -0.04 3.93 3.83 2vv7D1 TYR 203 H -0.36 0.38 -0.14 -0.55 8.29 7.62 2vv7D1 TYR 203 HA -0.11 0.04 0.49 -0.75 4.56 4.23 2vv7D1 TYR 203 HB2 -0.51 0.19 0.14 -0.04 3.06 2.84 2vv7D1 TYR 203 HB3 -0.28 -0.07 -0.05 -0.04 2.98 2.54 2vv7D1 TYR 203 HD2 -0.25 -0.03 -0.03 -0.04 7.15 6.81 2vv7D1 TYR 203 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 2vv7D1 ILE 204 H -0.14 0.46 -0.17 -0.55 8.25 7.86 2vv7D1 ILE 204 HA -0.17 0.01 0.34 -0.75 4.18 3.61 2vv7D1 ILE 204 HB -0.08 0.09 0.15 -0.04 1.89 2.00 2vv7D1 ILE 204 HG12 -0.31 -0.04 -0.04 -0.04 1.49 1.06 2vv7D1 ILE 204 HG13 -0.30 0.17 0.03 -0.04 1.21 1.08 2vv7D1 ILE 204 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 2vv7D1 ILE 204 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.75 2vv7D1 SER 205 H -0.04 0.68 0.07 -0.55 8.46 8.62 2vv7D1 SER 205 HA -0.01 0.03 0.33 -0.75 4.49 4.09 2vv7D1 SER 205 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 2vv7D1 SER 205 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 2vv7D1 ARG 206 H 0.02 0.67 -0.13 -0.55 8.46 8.47 2vv7D1 ARG 206 HA 0.01 0.02 0.59 -0.75 4.34 4.21 2vv7D1 ARG 206 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 2vv7D1 ARG 206 HB3 0.07 0.11 0.09 -0.04 1.80 2.02 2vv7D1 ARG 206 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.60 2vv7D1 ARG 206 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2vv7D1 ARG 206 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2vv7D1 ARG 206 HD3 0.07 0.02 -0.04 -0.04 3.22 3.23 2vv7D1 TYR 207 H 0.12 0.50 -0.26 -0.55 8.29 8.11 2vv7D1 TYR 207 HA 0.02 0.02 0.55 -0.75 4.56 4.40 2vv7D1 TYR 207 HB2 -0.03 0.01 0.12 -0.04 3.06 3.13 2vv7D1 TYR 207 HB3 -0.09 0.17 0.20 -0.04 2.98 3.22 2vv7D1 TYR 207 HD2 0.04 0.14 -0.28 -0.04 7.15 7.01 2vv7D1 TYR 207 HE2 0.18 0.05 -0.28 -0.04 6.85 6.76 2vv7D1 ARG 208 H 0.04 0.55 -0.06 -0.55 8.46 8.45 2vv7D1 ARG 208 HA -0.18 0.01 0.49 -0.75 4.34 3.91 2vv7D1 ARG 208 HB2 -0.01 0.16 0.15 -0.04 1.90 2.16 2vv7D1 ARG 208 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 2vv7D1 ARG 208 HG2 0.23 -0.06 0.03 -0.04 1.67 1.82 2vv7D1 ARG 208 HG3 0.16 0.15 0.02 -0.04 1.67 1.95 2vv7D1 ARG 208 HD2 0.14 -0.10 0.06 -0.04 3.22 3.28 2vv7D1 ARG 208 HD3 -0.03 0.07 0.03 -0.04 3.22 3.24 2vv7D1 THR 209 H -0.06 0.25 -0.31 -0.55 8.28 7.61 2vv7D1 THR 209 HA -0.06 0.13 0.76 -0.75 4.39 4.46 2vv7D1 THR 209 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 2vv7D1 THR 209 HG23 -0.02 0.05 0.02 -0.04 1.22 1.23 2vv7D1 THR 210 H -0.11 0.34 -0.08 -0.55 8.28 7.88 2vv7D1 THR 210 HA -0.06 0.18 0.83 -0.75 4.39 4.59 2vv7D1 THR 210 HB -0.01 -0.04 0.08 -0.04 4.32 4.30 2vv7D1 THR 210 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2vv7D1 SER 211 H -0.40 0.73 0.11 -0.55 8.46 8.36 2vv7D1 SER 211 HA -0.72 0.02 0.28 -0.75 4.49 3.32 2vv7D1 SER 211 HB2 -0.11 0.15 -0.23 -0.04 3.95 3.72 2vv7D1 SER 211 HB3 -0.07 -0.07 0.19 -0.04 3.93 3.95 2vv7D1 ASP 212 H -0.03 0.01 -0.53 -0.55 8.40 7.30 2vv7D1 ASP 212 HA 0.01 0.20 0.75 -0.75 4.63 4.83 2vv7D1 ASP 212 HB2 0.04 -0.07 0.08 -0.04 2.71 2.71 2vv7D1 ASP 212 HB3 -0.09 0.02 -0.02 -0.04 2.70 2.57 2vv7D1 PRO 213 HA -0.03 -0.01 0.54 -0.51 4.44 4.43 2vv7D1 PRO 213 HB2 -0.07 0.07 -0.07 -0.04 2.28 2.17 2vv7D1 PRO 213 HB3 -0.04 -0.04 -0.01 -0.04 2.02 1.89 2vv7D1 PRO 213 HG2 -0.00 0.08 0.00 -0.04 2.03 2.07 2vv7D1 PRO 213 HG3 0.09 0.03 0.01 -0.04 2.03 2.12 2vv7D1 PRO 213 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2vv7D1 PRO 213 HD3 0.13 0.54 0.17 -0.04 3.65 4.44 2vv7D1 HIS 214 H -0.02 -0.11 0.17 -0.55 8.41 7.89 2vv7D1 HIS 214 HA -0.04 0.27 0.83 -0.75 4.63 4.93 2vv7D1 HIS 214 HB2 -0.14 -0.11 0.11 -0.04 3.26 3.08 2vv7D1 HIS 214 HB3 -0.10 0.03 -0.01 -0.04 3.20 3.08 2vv7D1 HIS 214 HD2 -0.04 -0.00 -0.02 -0.04 6.97 6.85 2vv7D1 HIS 214 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2vv7D1 ILE 215 H -0.04 -0.08 0.15 -0.55 8.25 7.73 2vv7D1 ILE 215 HA -0.03 0.32 0.74 -0.75 4.18 4.46 2vv7D1 ILE 215 HB -0.08 -0.05 0.05 -0.04 1.89 1.78 2vv7D1 ILE 215 HG12 -0.06 0.12 -0.19 -0.04 1.49 1.32 2vv7D1 ILE 215 HG13 -0.08 -0.07 -0.10 -0.04 1.21 0.92 2vv7D1 ILE 215 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.70 2vv7D1 ILE 215 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 2vv7D1 ILE 216 H -0.12 -0.06 0.07 -0.55 8.25 7.59 2vv7D1 ILE 216 HA -0.02 0.04 0.44 -0.75 4.18 3.89 2vv7D1 ILE 216 HB -0.17 -0.06 0.08 -0.04 1.89 1.70 2vv7D1 ILE 216 HG12 0.02 0.03 -0.25 -0.04 1.49 1.25 2vv7D1 ILE 216 HG13 -0.13 -0.11 -0.01 -0.04 1.21 0.92 2vv7D1 ILE 216 HG23 0.02 0.03 -0.15 -0.04 0.93 0.80 2vv7D1 ILE 216 HD13 -0.40 0.01 -0.09 -0.04 0.88 0.36 2vv7D1 GLY 217 H 0.02 0.25 0.33 -0.55 8.43 8.48 2vv7D1 GLY 217 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2vv7D1 GLY 217 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 2vv7D1 ILE 218 H 0.01 0.35 -0.14 -0.55 8.25 7.92 2vv7D1 ILE 218 HA 0.03 0.13 0.91 -0.75 4.18 4.50 2vv7D1 ILE 218 HB 0.00 0.09 0.05 -0.04 1.89 1.99 2vv7D1 ILE 218 HG12 -0.00 0.04 -0.27 -0.04 1.49 1.22 2vv7D1 ILE 218 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.10 2vv7D1 ILE 218 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 2vv7D1 ILE 218 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2vv7D1 GLY 219 H -0.00 0.45 0.29 -0.55 8.43 8.61 2vv7D1 GLY 219 HA2 -0.08 0.03 0.56 -0.51 4.01 4.00 2vv7D1 GLY 219 HA3 -0.03 0.08 0.59 -0.51 4.01 4.14 2vv7D1 ARG 220 H -0.35 0.42 0.36 -0.55 8.46 8.33 2vv7D1 ARG 220 HA -0.02 0.13 0.63 -0.75 4.34 4.32 2vv7D1 ARG 220 HB2 -0.05 0.11 -0.28 -0.04 1.90 1.64 2vv7D1 ARG 220 HB3 -0.07 -0.11 -0.10 -0.04 1.80 1.48 2vv7D1 ARG 220 HG2 -0.03 0.20 -0.13 -0.04 1.67 1.67 2vv7D1 ARG 220 HG3 -0.01 0.02 0.09 -0.04 1.67 1.73 2vv7D1 ARG 220 HD2 -0.06 -0.10 -0.12 -0.04 3.22 2.90 2vv7D1 ARG 220 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.11 2vv7D1 ILE 221 H 0.03 0.17 0.18 -0.55 8.25 8.08 2vv7D1 ILE 221 HA 0.02 0.26 1.08 -0.75 4.18 4.79 2vv7D1 ILE 221 HB 0.05 -0.03 0.21 -0.04 1.89 2.07 2vv7D1 ILE 221 HG12 0.13 0.02 -0.05 -0.04 1.49 1.55 2vv7D1 ILE 221 HG13 0.23 -0.10 -0.01 -0.04 1.21 1.30 2vv7D1 ILE 221 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 2vv7D1 ILE 221 HD13 0.08 0.01 0.02 -0.04 0.88 0.94 2vv7D1 VAL 222 H -0.02 0.54 0.37 -0.55 8.24 8.58 2vv7D1 VAL 222 HA -0.02 0.16 0.78 -0.75 4.13 4.29 2vv7D1 VAL 222 HB -0.02 -0.08 0.16 -0.04 2.12 2.14 2vv7D1 VAL 222 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 2vv7D1 VAL 222 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 2vv7D1 THR 223 H -0.05 0.19 0.17 -0.55 8.28 8.04 2vv7D1 THR 223 HA -0.16 0.28 1.07 -0.75 4.39 4.82 2vv7D1 THR 223 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 2vv7D1 THR 223 HG23 -0.08 0.03 -0.14 -0.04 1.22 0.98 2vv7D1 GLY 224 H -0.72 0.64 0.28 -0.55 8.43 8.09 2vv7D1 GLY 224 HA2 -0.09 0.22 0.89 -0.51 4.01 4.52 2vv7D1 GLY 224 HA3 -0.67 -0.02 0.29 -0.51 4.01 3.10 2vv7D1 LYS 225 H 0.22 0.75 0.10 -0.55 8.42 8.93 2vv7D1 LYS 225 HA 0.14 0.24 0.93 -0.75 4.32 4.88 2vv7D1 LYS 225 HB2 0.07 -0.13 -0.36 -0.04 1.87 1.41 2vv7D1 LYS 225 HB3 0.16 0.04 -0.33 -0.04 1.79 1.61 2vv7D1 LYS 225 HG2 0.15 0.14 -0.24 -0.04 1.46 1.48 2vv7D1 LYS 225 HG3 0.09 -0.02 -0.25 -0.04 1.46 1.25 2vv7D1 LYS 225 HD2 0.09 -0.07 -0.08 -0.04 1.69 1.59 2vv7D1 LYS 225 HD3 0.09 -0.06 -0.21 -0.04 1.68 1.46 2vv7D1 LYS 225 HE2 0.16 -0.03 -0.05 -0.04 2.99 3.03 2vv7D1 LYS 225 HE3 0.24 0.06 -0.24 -0.04 2.99 3.01 2vv7D1 ARG 226 H 0.26 0.64 0.16 -0.55 8.46 8.97 2vv7D1 ARG 226 HA 0.45 0.17 0.63 -0.75 4.34 4.83 2vv7D1 ARG 226 HB2 0.09 -0.25 0.01 -0.04 1.90 1.71 2vv7D1 ARG 226 HB3 0.08 0.02 0.02 -0.04 1.80 1.88 2vv7D1 ARG 226 HG2 0.15 0.08 -0.05 -0.04 1.67 1.81 2vv7D1 ARG 226 HG3 0.29 0.12 -0.07 -0.04 1.67 1.97 2vv7D1 ARG 226 HD2 -0.02 -0.11 -0.04 -0.04 3.22 3.00 2vv7D1 ARG 226 HD3 -0.17 0.21 0.01 -0.04 3.22 3.22 2vv7D1 ARG 227 H -0.04 0.70 0.31 -0.55 8.46 8.87 2vv7D1 ARG 227 HA -0.19 0.09 0.34 -0.75 4.34 3.84 2vv7D1 ARG 227 HB2 -1.19 0.07 -0.03 -0.04 1.90 0.71 2vv7D1 ARG 227 HB3 -0.48 -0.04 0.09 -0.04 1.80 1.32 2vv7D1 ARG 227 HG2 -0.69 -0.03 -0.04 -0.04 1.67 0.88 2vv7D1 ARG 227 HG3 -2.42 -0.02 0.04 -0.04 1.67 -0.76 2vv7D1 ARG 227 HD2 -1.19 0.04 0.09 -0.04 3.22 2.12 2vv7D1 ARG 227 HD3 -0.57 -0.01 0.04 -0.04 3.22 2.64 2vv7D1 ASP 228 H -0.07 0.07 -0.24 -0.55 8.40 7.61 2vv7D1 ASP 228 HA -0.07 0.14 0.48 -0.75 4.63 4.42 2vv7D1 ASP 228 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 2vv7D1 ASP 228 HB3 -0.07 0.00 0.07 -0.04 2.70 2.65 2vv7D1 GLY 229 H 0.05 0.57 -0.51 -0.55 8.43 8.00 2vv7D1 GLY 229 HA2 0.07 0.08 0.21 -0.51 4.01 3.87 2vv7D1 GLY 229 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 2vv7D1 THR 230 H 0.05 -0.05 -0.38 -0.55 8.28 7.36 2vv7D1 THR 230 HA 0.06 0.11 0.66 -0.75 4.39 4.46 2vv7D1 THR 230 HB 0.06 0.08 0.05 -0.04 4.32 4.48 2vv7D1 THR 230 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 2vv7D1 THR 231 H 0.08 0.13 0.21 -0.55 8.28 8.15 2vv7D1 THR 231 HA 0.11 0.35 1.08 -0.75 4.39 5.18 2vv7D1 THR 231 HB -0.02 0.01 0.06 -0.04 4.32 4.33 2vv7D1 THR 231 HG23 0.03 0.01 -0.12 -0.04 1.22 1.11 2vv7D1 PHE 232 H -0.24 0.49 0.28 -0.55 8.34 8.31 2vv7D1 PHE 232 HA 0.00 0.15 0.70 -0.75 4.62 4.71 2vv7D1 PHE 232 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 2vv7D1 PHE 232 HB3 -0.03 0.07 -0.24 -0.04 3.06 2.82 2vv7D1 PHE 232 HD2 -0.04 0.13 -0.28 -0.04 7.28 7.04 2vv7D1 PHE 232 HE2 -0.18 -0.01 -0.29 -0.04 7.38 6.86 2vv7D1 PHE 232 HZ -1.15 -0.03 -0.20 -0.04 7.32 5.89 2vv7D1 PRO 233 HA -0.02 0.27 0.84 -0.51 4.44 5.01 2vv7D1 PRO 233 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 2vv7D1 PRO 233 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 2vv7D1 PRO 233 HG2 0.09 -0.00 -0.15 -0.04 2.03 1.93 2vv7D1 PRO 233 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 2vv7D1 PRO 233 HD2 0.14 0.10 0.21 -0.04 3.68 4.08 2vv7D1 PRO 233 HD3 0.06 0.12 0.10 -0.04 3.65 3.89 2vv7D1 MET 234 H 0.00 0.73 0.37 -0.55 8.47 9.03 2vv7D1 MET 234 HA 0.17 0.16 0.81 -0.75 4.52 4.91 2vv7D1 MET 234 HB2 0.17 0.03 -0.10 -0.04 2.15 2.21 2vv7D1 MET 234 HB3 0.32 -0.00 -0.16 -0.04 2.03 2.15 2vv7D1 MET 234 HG2 -0.32 0.01 -0.24 -0.04 2.63 2.04 2vv7D1 MET 234 HG3 -0.03 -0.09 -0.23 -0.04 2.56 2.17 2vv7D1 MET 234 HE3 0.14 0.00 -0.23 -0.04 2.10 1.97 2vv7D1 HIS 235 H 0.19 0.53 0.28 -0.55 8.41 8.88 2vv7D1 HIS 235 HA 0.04 0.16 0.88 -0.75 4.63 4.96 2vv7D1 HIS 235 HB2 0.04 0.02 0.06 -0.04 3.26 3.35 2vv7D1 HIS 235 HB3 0.06 -0.04 0.14 -0.04 3.20 3.31 2vv7D1 HIS 235 HD2 0.02 -0.04 -0.13 -0.04 6.97 6.78 2vv7D1 HIS 235 HE1 0.03 0.01 -0.14 -0.04 7.75 7.60 2vv7D1 LEU 236 H -0.35 0.66 0.29 -0.55 8.37 8.42 2vv7D1 LEU 236 HA 0.03 0.30 1.04 -0.75 4.35 4.98 2vv7D1 LEU 236 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.54 2vv7D1 LEU 236 HB3 -0.09 0.03 0.16 -0.04 1.64 1.70 2vv7D1 LEU 236 HG 0.00 -0.07 -0.38 -0.04 1.64 1.15 2vv7D1 LEU 236 HD13 0.07 0.03 -0.10 -0.04 0.93 0.88 2vv7D1 LEU 236 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2vv7D1 SER 237 H 0.13 0.72 0.36 -0.55 8.46 9.12 2vv7D1 SER 237 HA 0.03 0.12 0.91 -0.75 4.49 4.79 2vv7D1 SER 237 HB2 0.23 -0.00 0.16 -0.04 3.95 4.30 2vv7D1 SER 237 HB3 0.12 0.01 -0.07 -0.04 3.93 3.96 2vv7D1 ILE 238 H 0.06 0.15 0.11 -0.55 8.25 8.01 2vv7D1 ILE 238 HA 0.16 0.40 1.23 -0.75 4.18 5.21 2vv7D1 ILE 238 HB 0.01 -0.14 -0.00 -0.04 1.89 1.71 2vv7D1 ILE 238 HG12 0.04 0.06 -0.18 -0.04 1.49 1.37 2vv7D1 ILE 238 HG13 0.03 -0.10 -0.62 -0.04 1.21 0.48 2vv7D1 ILE 238 HG23 0.10 0.03 -0.11 -0.04 0.93 0.91 2vv7D1 ILE 238 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2vv7D1 GLY 239 H 0.21 0.68 0.39 -0.55 8.43 9.15 2vv7D1 GLY 239 HA2 0.10 0.16 0.78 -0.51 4.01 4.54 2vv7D1 GLY 239 HA3 0.14 0.07 0.41 -0.51 4.01 4.12 2vv7D1 GLU 240 H 0.09 0.24 0.20 -0.55 8.60 8.58 2vv7D1 GLU 240 HA -0.05 0.21 1.04 -0.75 4.29 4.74 2vv7D1 GLU 240 HB2 0.17 -0.06 -0.02 -0.04 2.09 2.14 2vv7D1 GLU 240 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 2vv7D1 GLU 240 HG2 -0.18 0.09 0.01 -0.04 2.34 2.22 2vv7D1 GLU 240 HG3 -0.35 -0.01 0.02 -0.04 2.34 1.96 2vv7D1 MET 241 H -0.17 0.81 0.44 -0.55 8.47 9.01 2vv7D1 MET 241 HA -0.01 0.14 0.42 -0.75 4.52 4.33 2vv7D1 MET 241 HB2 0.01 -0.02 0.16 -0.04 2.15 2.25 2vv7D1 MET 241 HB3 0.02 0.07 -0.06 -0.04 2.03 2.01 2vv7D1 MET 241 HG2 0.03 -0.02 -0.22 -0.04 2.63 2.38 2vv7D1 MET 241 HG3 0.03 -0.02 -0.29 -0.04 2.56 2.24 2vv7D1 MET 241 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 2vv7D1 GLN 242 H 0.01 0.24 0.17 -0.55 8.47 8.35 2vv7D1 GLN 242 HA 0.05 0.37 0.87 -0.75 4.36 4.89 2vv7D1 GLN 242 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2vv7D1 GLN 242 HB3 0.02 -0.07 -0.11 -0.04 2.02 1.82 2vv7D1 GLN 242 HG2 -0.02 -0.02 -0.44 -0.04 2.40 1.88 2vv7D1 GLN 242 HG3 -0.00 0.01 -0.11 -0.04 2.39 2.25 2vv7D1 GLN 242 HE21 -0.04 0.06 -0.20 -0.04 6.97 6.75 2vv7D1 GLN 242 HE22 -0.06 0.01 -0.17 -0.04 7.69 7.43 2vv7D1 SER 243 H 0.21 0.76 0.20 -0.55 8.46 9.08 2vv7D1 SER 243 HA 0.02 0.11 0.68 -0.75 4.49 4.54 2vv7D1 SER 243 HB2 -0.10 0.05 -0.09 -0.04 3.95 3.77 2vv7D1 SER 243 HB3 -0.17 0.02 0.03 -0.04 3.93 3.77 2vv7D1 GLY 244 H 0.02 0.18 0.10 -0.55 8.43 8.19 2vv7D1 GLY 244 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2vv7D1 GLY 244 HA3 0.05 0.11 0.41 -0.51 4.01 4.07 2vv7D1 GLY 245 H 0.04 0.02 -0.34 -0.55 8.43 7.60 2vv7D1 GLY 245 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 2vv7D1 GLY 245 HA3 0.02 0.11 0.39 -0.51 4.01 4.03 2vv7D1 GLU 246 H 0.09 0.29 -0.43 -0.55 8.60 8.00 2vv7D1 GLU 246 HA -0.04 0.25 0.95 -0.75 4.29 4.69 2vv7D1 GLU 246 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 2vv7D1 GLU 246 HB3 -0.17 -0.01 0.08 -0.04 1.99 1.85 2vv7D1 GLU 246 HG2 0.04 0.11 -0.26 -0.04 2.34 2.19 2vv7D1 GLU 246 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 2vv7D1 PRO 247 HA -0.15 0.33 0.95 -0.51 4.44 5.07 2vv7D1 PRO 247 HB2 -0.39 0.01 -0.02 -0.04 2.28 1.84 2vv7D1 PRO 247 HB3 -0.16 0.06 0.09 -0.04 2.02 1.97 2vv7D1 PRO 247 HG2 -0.14 -0.07 0.14 -0.04 2.03 1.92 2vv7D1 PRO 247 HG3 -0.07 0.10 0.10 -0.04 2.03 2.12 2vv7D1 PRO 247 HD2 -0.18 0.02 0.27 -0.04 3.68 3.75 2vv7D1 PRO 247 HD3 -0.09 0.22 0.25 -0.04 3.65 3.99 2vv7D1 TYR 248 H -0.20 0.73 0.41 -0.55 8.29 8.68 2vv7D1 TYR 248 HA -0.11 0.20 0.80 -0.75 4.56 4.70 2vv7D1 TYR 248 HB2 -0.09 -0.09 -0.09 -0.04 3.06 2.75 2vv7D1 TYR 248 HB3 -0.04 0.03 0.00 -0.04 2.98 2.93 2vv7D1 TYR 248 HD2 -0.03 0.01 -0.28 -0.04 7.15 6.81 2vv7D1 TYR 248 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.83 2vv7D1 PHE 249 H 0.24 0.56 0.31 -0.55 8.34 8.90 2vv7D1 PHE 249 HA 0.07 0.27 1.23 -0.75 4.62 5.44 2vv7D1 PHE 249 HB2 0.04 -0.08 0.06 -0.04 3.15 3.12 2vv7D1 PHE 249 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 2vv7D1 PHE 249 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.12 2vv7D1 PHE 249 HE2 0.06 0.00 -0.13 -0.04 7.38 7.27 2vv7D1 PHE 249 HZ 0.18 0.05 -0.09 -0.04 7.32 7.42 2vv7D1 THR 250 H 0.18 0.75 0.32 -0.55 8.28 8.98 2vv7D1 THR 250 HA 0.02 0.25 1.11 -0.75 4.39 5.01 2vv7D1 THR 250 HB 0.00 0.03 -0.08 -0.04 4.32 4.23 2vv7D1 THR 250 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 2vv7D1 GLY 251 H -0.09 0.90 0.45 -0.55 8.43 9.14 2vv7D1 GLY 251 HA2 0.09 0.29 1.04 -0.51 4.01 4.93 2vv7D1 GLY 251 HA3 0.01 -0.04 0.35 -0.51 4.01 3.81 2vv7D1 PHE 252 H 0.31 0.78 0.44 -0.55 8.34 9.31 2vv7D1 PHE 252 HA 0.06 0.29 1.13 -0.75 4.62 5.36 2vv7D1 PHE 252 HB2 0.07 -0.05 0.14 -0.04 3.15 3.27 2vv7D1 PHE 252 HB3 0.06 0.03 -0.04 -0.04 3.06 3.08 2vv7D1 PHE 252 HD2 0.04 0.13 -0.19 -0.04 7.28 7.22 2vv7D1 PHE 252 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 2vv7D1 PHE 252 HZ 0.03 -0.03 -0.13 -0.04 7.32 7.15 2vv7D1 VAL 253 H 0.15 0.66 0.27 -0.55 8.24 8.78 2vv7D1 VAL 253 HA 0.18 0.37 1.04 -0.75 4.13 4.96 2vv7D1 VAL 253 HB 0.22 -0.09 0.05 -0.04 2.12 2.25 2vv7D1 VAL 253 HG13 0.27 -0.00 -0.25 -0.04 0.97 0.95 2vv7D1 VAL 253 HG23 0.25 0.00 -0.27 -0.04 0.95 0.89 2vv7D1 ARG 254 H 0.19 0.71 0.34 -0.55 8.46 9.14 2vv7D1 ARG 254 HA 0.09 0.11 1.09 -0.75 4.34 4.87 2vv7D1 ARG 254 HB2 0.07 0.10 -0.04 -0.04 1.90 2.00 2vv7D1 ARG 254 HB3 0.08 -0.02 0.07 -0.04 1.80 1.89 2vv7D1 ARG 254 HG2 0.20 0.01 -0.06 -0.04 1.67 1.77 2vv7D1 ARG 254 HG3 0.24 -0.08 0.23 -0.04 1.67 2.02 2vv7D1 ARG 254 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.01 2vv7D1 ARG 254 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2vv7D1 ASP 255 H 0.02 0.12 0.13 -0.55 8.40 8.12 2vv7D1 ASP 255 HA 0.17 0.11 0.57 -0.75 4.63 4.72 2vv7D1 ASP 255 HB2 -0.20 -0.02 0.09 -0.04 2.71 2.54 2vv7D1 ASP 255 HB3 -0.08 0.01 0.17 -0.04 2.70 2.75 2vv7D1 LEU 256 H 0.18 0.63 0.29 -0.55 8.37 8.93 2vv7D1 LEU 256 HA 0.05 0.21 0.90 -0.75 4.35 4.76 2vv7D1 LEU 256 HB2 0.09 -0.00 -0.16 -0.04 1.64 1.53 2vv7D1 LEU 256 HB3 0.06 0.00 0.12 -0.04 1.64 1.78 2vv7D1 LEU 256 HG 0.12 -0.04 -0.20 -0.04 1.64 1.47 2vv7D1 LEU 256 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 2vv7D1 LEU 256 HD23 0.05 0.03 -0.17 -0.04 0.89 0.76 2vv7D1 THR 257 H 0.04 -0.06 -0.24 -0.55 8.28 7.47 2vv7D1 THR 257 HA 0.04 -0.03 0.38 -0.75 4.39 4.03 2vv7D1 THR 257 HB -0.04 0.06 0.03 -0.04 4.32 4.34 2vv7D1 THR 257 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21