============================================================================= 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 10 0.900 42.572 68.519 12.206 -99.200 -91.000 PHE 16 1.000 46.355 50.204 10.372 -99.200 -91.000 PHE 24 1.000 47.726 50.165 4.302 -99.200 -91.000 TRP 26 1.040 52.541 51.214 9.425 -99.200 -91.000 TRP6 26 1.020 54.461 52.096 10.511 -99.200 -91.000 HIS 48 0.900 45.528 61.495 2.902 -99.200 -91.000 TYR 51 0.840 45.803 64.720 -1.673 -99.200 -91.000 TYR 55 0.840 34.820 65.918 1.985 -99.200 -91.000 HIS 62 0.900 38.336 66.355 -5.346 -99.200 -91.000 PHE 80 1.000 49.356 48.164 -0.486 -99.200 -91.000 HIS 83 0.900 38.188 51.063 -5.020 -99.200 -91.000 TYR 96 0.840 35.787 61.234 14.715 -99.200 -91.000 PHE 97 1.000 36.683 62.757 6.675 -99.200 -91.000 PHE 100 1.000 34.416 50.068 4.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vv7C1 PRO 153 HA -0.02 -0.11 0.13 -0.51 4.44 3.93 2vv7C1 PRO 153 HB2 0.01 -0.05 -0.07 -0.04 2.28 2.13 2vv7C1 PRO 153 HB3 0.10 0.00 -0.08 -0.04 2.02 2.00 2vv7C1 PRO 153 HG2 -0.34 -0.01 -0.02 -0.04 2.03 1.63 2vv7C1 PRO 153 HG3 0.12 0.01 -0.04 -0.04 2.03 2.08 2vv7C1 PRO 153 HD2 -0.09 0.00 -0.04 -0.04 3.68 3.51 2vv7C1 PRO 153 HD3 -0.02 0.02 -0.02 -0.04 3.65 3.59 2vv7C1 ASP 154 H -0.04 0.09 0.08 -0.55 8.40 7.98 2vv7C1 ASP 154 HA -0.11 0.09 -0.10 -0.75 4.63 3.75 2vv7C1 ASP 154 HB2 -0.05 0.04 0.14 -0.04 2.71 2.80 2vv7C1 ASP 154 HB3 -0.05 -0.00 0.12 -0.04 2.70 2.73 2vv7C1 ALA 155 H -0.01 0.28 0.13 -0.55 8.40 8.26 2vv7C1 ALA 155 HA -0.04 -0.17 0.49 -0.75 4.34 3.86 2vv7C1 ALA 155 HB3 0.04 0.06 -0.05 -0.04 1.41 1.42 2vv7C1 MET 156 H -0.05 -0.03 0.32 -0.55 8.47 8.17 2vv7C1 MET 156 HA 0.18 0.46 1.15 -0.75 4.52 5.56 2vv7C1 MET 156 HB2 -0.04 0.13 -0.05 -0.04 2.15 2.15 2vv7C1 MET 156 HB3 0.01 -0.15 0.12 -0.04 2.03 1.96 2vv7C1 MET 156 HG2 0.13 -0.10 -0.38 -0.04 2.63 2.24 2vv7C1 MET 156 HG3 0.32 0.16 0.02 -0.04 2.56 3.03 2vv7C1 MET 156 HE3 -0.07 0.02 -0.08 -0.04 2.10 1.94 2vv7C1 ILE 157 H 0.16 0.66 0.38 -0.55 8.25 8.90 2vv7C1 ILE 157 HA 0.10 0.18 0.90 -0.75 4.18 4.61 2vv7C1 ILE 157 HB 0.10 -0.04 0.08 -0.04 1.89 1.99 2vv7C1 ILE 157 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 2vv7C1 ILE 157 HG13 -0.02 -0.15 -0.67 -0.04 1.21 0.32 2vv7C1 ILE 157 HG23 0.16 0.02 -0.10 -0.04 0.93 0.97 2vv7C1 ILE 157 HD13 0.01 0.01 -0.12 -0.04 0.88 0.75 2vv7C1 VAL 158 H 0.14 0.49 0.38 -0.55 8.24 8.70 2vv7C1 VAL 158 HA 0.14 0.39 1.29 -0.75 4.13 5.20 2vv7C1 VAL 158 HB 0.10 -0.13 0.15 -0.04 2.12 2.19 2vv7C1 VAL 158 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2vv7C1 VAL 158 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 2vv7C1 ILE 159 H 0.19 0.63 0.38 -0.55 8.25 8.91 2vv7C1 ILE 159 HA 0.13 0.26 0.95 -0.75 4.18 4.76 2vv7C1 ILE 159 HB 0.12 -0.14 -0.18 -0.04 1.89 1.65 2vv7C1 ILE 159 HG12 0.22 0.04 0.02 -0.04 1.49 1.74 2vv7C1 ILE 159 HG13 0.35 0.05 -0.12 -0.04 1.21 1.44 2vv7C1 ILE 159 HG23 0.08 -0.01 -0.28 -0.04 0.93 0.67 2vv7C1 ILE 159 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 2vv7C1 ASP 160 H 0.09 0.38 0.23 -0.55 8.40 8.55 2vv7C1 ASP 160 HA -0.36 0.30 0.91 -0.75 4.63 4.72 2vv7C1 ASP 160 HB2 -0.24 0.07 0.21 -0.04 2.71 2.71 2vv7C1 ASP 160 HB3 0.07 0.09 0.11 -0.04 2.70 2.93 2vv7C1 GLY 161 H -0.30 0.31 0.18 -0.55 8.43 8.06 2vv7C1 GLY 161 HA2 0.19 0.08 0.32 -0.51 4.01 4.09 2vv7C1 GLY 161 HA3 -0.18 0.11 0.38 -0.51 4.01 3.82 2vv7C1 HIS 162 H 0.01 -0.08 -0.75 -0.55 8.41 7.04 2vv7C1 HIS 162 HA 0.02 0.22 0.64 -0.75 4.63 4.75 2vv7C1 HIS 162 HB2 -0.00 -0.06 -0.03 -0.04 3.26 3.12 2vv7C1 HIS 162 HB3 -0.00 0.02 0.14 -0.04 3.20 3.31 2vv7C1 HIS 162 HD2 -0.03 -0.05 -0.13 -0.04 6.97 6.71 2vv7C1 HIS 162 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2vv7C1 GLY 163 H 0.08 0.48 -0.00 -0.55 8.43 8.44 2vv7C1 GLY 163 HA2 0.09 0.06 0.27 -0.51 4.01 3.92 2vv7C1 GLY 163 HA3 0.08 0.13 0.55 -0.51 4.01 4.25 2vv7C1 ILE 164 H 0.08 -0.06 -0.11 -0.55 8.25 7.60 2vv7C1 ILE 164 HA -0.01 0.24 0.40 -0.75 4.18 4.06 2vv7C1 ILE 164 HB 0.05 -0.11 0.04 -0.04 1.89 1.83 2vv7C1 ILE 164 HG12 0.07 -0.11 -0.23 -0.04 1.49 1.18 2vv7C1 ILE 164 HG13 0.01 0.06 -0.08 -0.04 1.21 1.16 2vv7C1 ILE 164 HG23 -0.01 0.08 -0.21 -0.04 0.93 0.75 2vv7C1 ILE 164 HD13 -0.02 0.04 -0.29 -0.04 0.88 0.57 2vv7C1 ILE 165 H -0.05 0.84 0.30 -0.55 8.25 8.79 2vv7C1 ILE 165 HA 0.05 0.06 0.66 -0.75 4.18 4.20 2vv7C1 ILE 165 HB -0.12 0.22 0.10 -0.04 1.89 2.05 2vv7C1 ILE 165 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.37 2vv7C1 ILE 165 HG13 -0.08 0.05 0.05 -0.04 1.21 1.19 2vv7C1 ILE 165 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 2vv7C1 ILE 165 HD13 -0.28 0.01 -0.12 -0.04 0.88 0.45 2vv7C1 GLN 166 H 0.10 0.80 0.51 -0.55 8.47 9.34 2vv7C1 GLN 166 HA 0.06 0.16 0.90 -0.75 4.36 4.73 2vv7C1 GLN 166 HB2 0.11 -0.04 -0.08 -0.04 2.15 2.10 2vv7C1 GLN 166 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.01 2vv7C1 GLN 166 HG2 0.16 0.03 -0.15 -0.04 2.40 2.40 2vv7C1 GLN 166 HG3 0.32 -0.01 -0.22 -0.04 2.39 2.44 2vv7C1 GLN 166 HE21 0.08 -0.01 -0.10 -0.04 6.97 6.90 2vv7C1 GLN 166 HE22 0.09 0.24 -0.20 -0.04 7.69 7.78 2vv7C1 LEU 167 H 0.12 0.32 0.38 -0.55 8.37 8.64 2vv7C1 LEU 167 HA 0.10 0.19 0.69 -0.75 4.35 4.58 2vv7C1 LEU 167 HB2 0.08 -0.07 0.07 -0.04 1.64 1.68 2vv7C1 LEU 167 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.62 2vv7C1 LEU 167 HG 0.05 0.13 0.06 -0.04 1.64 1.84 2vv7C1 LEU 167 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2vv7C1 LEU 167 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2vv7C1 PHE 168 H 0.17 0.27 -0.04 -0.55 8.34 8.19 2vv7C1 PHE 168 HA 0.06 0.14 0.88 -0.75 4.62 4.95 2vv7C1 PHE 168 HB2 0.02 0.05 -0.36 -0.04 3.15 2.81 2vv7C1 PHE 168 HB3 0.05 -0.04 0.09 -0.04 3.06 3.11 2vv7C1 PHE 168 HD2 0.04 -0.04 -0.11 -0.04 7.28 7.13 2vv7C1 PHE 168 HE2 0.01 0.11 -0.21 -0.04 7.38 7.25 2vv7C1 PHE 168 HZ 0.29 0.03 -0.14 -0.04 7.32 7.46 2vv7C1 SER 169 H -0.15 0.57 0.34 -0.55 8.46 8.67 2vv7C1 SER 169 HA 0.02 0.12 0.42 -0.75 4.49 4.28 2vv7C1 SER 169 HB2 -0.03 0.03 0.26 -0.04 3.95 4.17 2vv7C1 SER 169 HB3 -0.02 0.15 0.23 -0.04 3.93 4.25 2vv7C1 THR 170 H 0.00 0.21 0.24 -0.55 8.28 8.18 2vv7C1 THR 170 HA 0.04 0.12 0.48 -0.75 4.39 4.28 2vv7C1 THR 170 HB 0.02 0.06 0.12 -0.04 4.32 4.48 2vv7C1 THR 170 HG23 0.02 0.02 0.13 -0.04 1.22 1.35 2vv7C1 ALA 171 H -0.04 0.13 -0.07 -0.55 8.40 7.88 2vv7C1 ALA 171 HA -0.03 0.14 0.48 -0.75 4.34 4.18 2vv7C1 ALA 171 HB3 -0.05 0.05 -0.14 -0.04 1.41 1.23 2vv7C1 ALA 172 H -0.14 0.07 -0.32 -0.55 8.40 7.47 2vv7C1 ALA 172 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2vv7C1 ALA 172 HB3 -0.80 0.04 0.01 -0.04 1.41 0.62 2vv7C1 GLU 173 H -0.03 0.39 -0.18 -0.55 8.60 8.24 2vv7C1 GLU 173 HA 0.54 0.23 0.42 -0.75 4.29 4.73 2vv7C1 GLU 173 HB2 0.11 0.11 0.13 -0.04 2.09 2.40 2vv7C1 GLU 173 HB3 0.19 -0.01 -0.03 -0.04 1.99 2.09 2vv7C1 GLU 173 HG2 0.49 0.05 -0.07 -0.04 2.34 2.77 2vv7C1 GLU 173 HG3 0.20 0.23 -0.03 -0.04 2.34 2.70 2vv7C1 ARG 174 H 0.03 0.35 -0.22 -0.55 8.46 8.07 2vv7C1 ARG 174 HA 0.02 0.09 0.39 -0.75 4.34 4.09 2vv7C1 ARG 174 HB2 -0.03 0.01 0.07 -0.04 1.90 1.90 2vv7C1 ARG 174 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 2vv7C1 ARG 174 HG2 -0.03 -0.07 0.09 -0.04 1.67 1.63 2vv7C1 ARG 174 HG3 -0.05 0.18 0.09 -0.04 1.67 1.84 2vv7C1 ARG 174 HD2 -0.06 0.03 -0.07 -0.04 3.22 3.08 2vv7C1 ARG 174 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2vv7C1 LEU 175 H -0.04 0.33 -0.28 -0.55 8.37 7.84 2vv7C1 LEU 175 HA -0.29 0.07 0.48 -0.75 4.35 3.87 2vv7C1 LEU 175 HB2 -0.20 0.01 0.12 -0.04 1.64 1.54 2vv7C1 LEU 175 HB3 -0.23 -0.01 0.16 -0.04 1.64 1.52 2vv7C1 LEU 175 HG -1.08 0.03 -0.22 -0.04 1.64 0.33 2vv7C1 LEU 175 HD13 -0.80 0.00 0.00 -0.04 0.93 0.09 2vv7C1 LEU 175 HD23 -0.14 -0.04 -0.12 -0.04 0.89 0.55 2vv7C1 PHE 176 H 0.26 0.69 -0.01 -0.55 8.34 8.72 2vv7C1 PHE 176 HA 0.17 0.15 0.50 -0.75 4.62 4.68 2vv7C1 PHE 176 HB2 0.61 0.13 0.09 -0.04 3.15 3.95 2vv7C1 PHE 176 HB3 0.64 -0.03 0.10 -0.04 3.06 3.72 2vv7C1 PHE 176 HD2 0.27 0.15 0.01 -0.04 7.28 7.66 2vv7C1 PHE 176 HE2 0.18 0.01 -0.03 -0.04 7.38 7.49 2vv7C1 PHE 176 HZ 0.22 -0.03 -0.10 -0.04 7.32 7.36 2vv7C1 GLY 177 H 0.16 0.51 -0.20 -0.55 8.43 8.36 2vv7C1 GLY 177 HA2 -0.00 0.10 0.30 -0.51 4.01 3.89 2vv7C1 GLY 177 HA3 -0.12 -0.05 0.43 -0.51 4.01 3.76 2vv7C1 TRP 178 H 0.40 0.07 -0.46 -0.55 7.97 7.43 2vv7C1 TRP 178 HA 0.03 0.07 0.55 -0.75 4.62 4.52 2vv7C1 TRP 178 HB2 -0.12 -0.05 -0.08 -0.04 3.23 2.94 2vv7C1 TRP 178 HB3 -0.18 0.03 -0.09 -0.04 3.23 2.94 2vv7C1 TRP 178 HD1 0.18 -0.04 -0.08 -0.04 7.22 7.23 2vv7C1 TRP 178 HE1 0.06 0.18 -0.14 -0.04 10.20 10.27 2vv7C1 TRP 178 HE3 -0.05 -0.09 -0.03 -0.04 7.59 7.38 2vv7C1 TRP 178 HZ2 0.01 0.10 0.00 -0.04 7.44 7.51 2vv7C1 TRP 178 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 2vv7C1 TRP 178 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.14 2vv7C1 SER 179 H 0.23 0.10 0.16 -0.55 8.46 8.41 2vv7C1 SER 179 HA 0.18 0.14 0.51 -0.75 4.49 4.58 2vv7C1 SER 179 HB2 0.10 -0.01 0.14 -0.04 3.95 4.13 2vv7C1 SER 179 HB3 0.10 0.14 0.12 -0.04 3.93 4.24 2vv7C1 GLU 180 H 0.18 0.17 0.15 -0.55 8.60 8.55 2vv7C1 GLU 180 HA 0.27 0.10 0.39 -0.75 4.29 4.30 2vv7C1 GLU 180 HB2 0.19 0.06 0.15 -0.04 2.09 2.46 2vv7C1 GLU 180 HB3 0.11 -0.07 0.14 -0.04 1.99 2.13 2vv7C1 GLU 180 HG2 0.11 -0.01 -0.17 -0.04 2.34 2.23 2vv7C1 GLU 180 HG3 0.19 0.20 0.14 -0.04 2.34 2.82 2vv7C1 LEU 181 H 0.07 0.05 -0.11 -0.55 8.37 7.83 2vv7C1 LEU 181 HA 0.02 0.12 0.39 -0.75 4.35 4.12 2vv7C1 LEU 181 HB2 0.04 -0.08 0.04 -0.04 1.64 1.61 2vv7C1 LEU 181 HB3 0.02 0.09 -0.05 -0.04 1.64 1.66 2vv7C1 LEU 181 HG 0.04 -0.09 0.04 -0.04 1.64 1.59 2vv7C1 LEU 181 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 2vv7C1 LEU 181 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2vv7C1 GLU 182 H 0.06 -0.07 -0.29 -0.55 8.60 7.76 2vv7C1 GLU 182 HA -0.00 0.11 0.54 -0.75 4.29 4.19 2vv7C1 GLU 182 HB2 0.21 -0.05 0.09 -0.04 2.09 2.30 2vv7C1 GLU 182 HB3 0.25 0.05 -0.07 -0.04 1.99 2.18 2vv7C1 GLU 182 HG2 0.14 0.07 0.04 -0.04 2.34 2.55 2vv7C1 GLU 182 HG3 0.11 -0.09 0.03 -0.04 2.34 2.35 2vv7C1 ALA 183 H -0.18 0.36 -0.30 -0.55 8.40 7.74 2vv7C1 ALA 183 HA -0.65 0.03 0.25 -0.75 4.34 3.21 2vv7C1 ALA 183 HB3 -1.14 -0.03 -0.06 -0.04 1.41 0.14 2vv7C1 ILE 184 H -0.14 0.46 -0.13 -0.55 8.25 7.89 2vv7C1 ILE 184 HA -0.07 -0.06 0.20 -0.75 4.18 3.50 2vv7C1 ILE 184 HB -0.02 0.05 0.07 -0.04 1.89 1.94 2vv7C1 ILE 184 HG12 0.04 -0.10 -0.52 -0.04 1.49 0.87 2vv7C1 ILE 184 HG13 0.02 0.03 -0.08 -0.04 1.21 1.14 2vv7C1 ILE 184 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 2vv7C1 ILE 184 HD13 0.05 -0.05 -0.08 -0.04 0.88 0.76 2vv7C1 GLY 185 H -0.05 0.58 0.26 -0.55 8.43 8.68 2vv7C1 GLY 185 HA2 -0.04 -0.08 0.40 -0.51 4.01 3.78 2vv7C1 GLY 185 HA3 -0.06 0.16 0.74 -0.51 4.01 4.34 2vv7C1 GLN 186 H -0.19 0.63 -0.35 -0.55 8.47 8.01 2vv7C1 GLN 186 HA -0.15 0.08 0.81 -0.75 4.36 4.35 2vv7C1 GLN 186 HB2 -0.41 0.08 0.06 -0.04 2.15 1.84 2vv7C1 GLN 186 HB3 -0.34 -0.08 0.08 -0.04 2.02 1.64 2vv7C1 GLN 186 HG2 -0.23 -0.08 -0.01 -0.04 2.40 2.03 2vv7C1 GLN 186 HG3 -0.31 0.40 0.03 -0.04 2.39 2.46 2vv7C1 GLN 186 HE21 -1.35 -0.12 -0.09 -0.04 6.97 5.37 2vv7C1 GLN 186 HE22 -0.59 0.44 -0.21 -0.04 7.69 7.28 2vv7C1 ASN 187 H -0.14 0.13 0.17 -0.55 8.53 8.14 2vv7C1 ASN 187 HA -0.06 0.21 0.54 -0.75 4.76 4.69 2vv7C1 ASN 187 HB2 -0.06 0.07 0.12 -0.04 2.88 2.97 2vv7C1 ASN 187 HB3 -0.08 -0.03 0.12 -0.04 2.79 2.75 2vv7C1 ASN 187 HD21 0.02 0.01 0.06 -0.04 7.03 7.08 2vv7C1 ASN 187 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2vv7C1 VAL 188 H -0.05 0.78 0.38 -0.55 8.24 8.79 2vv7C1 VAL 188 HA -0.18 0.09 0.34 -0.75 4.13 3.62 2vv7C1 VAL 188 HB -0.03 0.05 0.09 -0.04 2.12 2.18 2vv7C1 VAL 188 HG13 -0.09 0.00 -0.05 -0.04 0.97 0.79 2vv7C1 VAL 188 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.75 2vv7C1 ASN 189 H -0.11 0.04 -0.43 -0.55 8.53 7.49 2vv7C1 ASN 189 HA -0.23 0.07 0.37 -0.75 4.76 4.21 2vv7C1 ASN 189 HB2 -0.05 0.08 0.20 -0.04 2.88 3.07 2vv7C1 ASN 189 HB3 -0.03 -0.11 0.10 -0.04 2.79 2.71 2vv7C1 ASN 189 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.96 2vv7C1 ASN 189 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 2vv7C1 ILE 190 H -0.18 0.52 -0.36 -0.55 8.25 7.67 2vv7C1 ILE 190 HA -0.04 0.06 0.49 -0.75 4.18 3.94 2vv7C1 ILE 190 HB -0.16 0.00 0.07 -0.04 1.89 1.76 2vv7C1 ILE 190 HG12 -0.40 0.23 -0.03 -0.04 1.49 1.25 2vv7C1 ILE 190 HG13 -0.36 0.04 -0.34 -0.04 1.21 0.52 2vv7C1 ILE 190 HG23 -0.23 0.02 0.05 -0.04 0.93 0.72 2vv7C1 ILE 190 HD13 -1.43 -0.02 -0.09 -0.04 0.88 -0.70 2vv7C1 LEU 191 H -0.13 0.45 -0.42 -0.55 8.37 7.71 2vv7C1 LEU 191 HA 0.16 0.27 0.54 -0.75 4.35 4.57 2vv7C1 LEU 191 HB2 -0.23 0.10 0.09 -0.04 1.64 1.56 2vv7C1 LEU 191 HB3 -0.54 -0.09 0.15 -0.04 1.64 1.12 2vv7C1 LEU 191 HG -0.30 -0.01 -0.03 -0.04 1.64 1.27 2vv7C1 LEU 191 HD13 -0.43 -0.04 -0.02 -0.04 0.93 0.40 2vv7C1 LEU 191 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.50 2vv7C1 MET 192 H 0.02 0.43 -0.40 -0.55 8.47 7.97 2vv7C1 MET 192 HA 0.03 0.11 0.73 -0.75 4.52 4.64 2vv7C1 MET 192 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 2vv7C1 MET 192 HB3 -0.04 -0.04 -0.30 -0.04 2.03 1.61 2vv7C1 MET 192 HG2 -0.06 0.21 0.03 -0.04 2.63 2.77 2vv7C1 MET 192 HG3 -0.00 -0.02 -0.24 -0.04 2.56 2.26 2vv7C1 MET 192 HE3 -0.49 -0.00 -0.22 -0.04 2.10 1.34 2vv7C1 PRO 193 HA 0.04 0.13 0.57 -0.51 4.44 4.66 2vv7C1 PRO 193 HB2 0.02 0.17 0.09 -0.04 2.28 2.52 2vv7C1 PRO 193 HB3 0.02 0.07 0.05 -0.04 2.02 2.13 2vv7C1 PRO 193 HG2 0.01 -0.04 -0.08 -0.04 2.03 1.88 2vv7C1 PRO 193 HG3 -0.01 0.03 -0.05 -0.04 2.03 1.96 2vv7C1 PRO 193 HD2 -0.01 0.19 0.14 -0.04 3.68 3.96 2vv7C1 PRO 193 HD3 -0.01 0.16 -0.25 -0.04 3.65 3.51 2vv7C1 GLU 194 H 0.02 0.19 0.15 -0.55 8.60 8.41 2vv7C1 GLU 194 HA 0.01 -0.16 0.54 -0.75 4.29 3.94 2vv7C1 GLU 194 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 2vv7C1 GLU 194 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2vv7C1 GLU 194 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2vv7C1 GLU 194 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 2vv7C1 PRO 195 HA 0.01 0.02 0.33 -0.51 4.44 4.28 2vv7C1 PRO 195 HB2 0.03 0.02 -0.00 -0.04 2.28 2.28 2vv7C1 PRO 195 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2vv7C1 PRO 195 HG2 0.05 0.03 -0.01 -0.04 2.03 2.05 2vv7C1 PRO 195 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 2vv7C1 PRO 195 HD2 0.02 0.14 0.19 -0.04 3.68 3.99 2vv7C1 PRO 195 HD3 0.02 0.14 0.25 -0.04 3.65 4.01 2vv7C1 ASP 196 H 0.05 0.32 -0.09 -0.55 8.40 8.12 2vv7C1 ASP 196 HA 0.15 0.01 0.28 -0.75 4.63 4.32 2vv7C1 ASP 196 HB2 0.07 0.24 0.10 -0.04 2.71 3.07 2vv7C1 ASP 196 HB3 0.17 -0.01 -0.06 -0.04 2.70 2.76 2vv7C1 ARG 197 H 0.02 0.53 -0.13 -0.55 8.46 8.33 2vv7C1 ARG 197 HA -0.02 0.06 0.31 -0.75 4.34 3.93 2vv7C1 ARG 197 HB2 0.00 0.31 -0.29 -0.04 1.90 1.89 2vv7C1 ARG 197 HB3 -0.00 -0.19 -0.10 -0.04 1.80 1.48 2vv7C1 ARG 197 HG2 -0.02 -0.14 -0.22 -0.04 1.67 1.25 2vv7C1 ARG 197 HG3 -0.02 0.43 0.00 -0.04 1.67 2.04 2vv7C1 ARG 197 HD2 0.00 -0.11 -0.07 -0.04 3.22 3.00 2vv7C1 ARG 197 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2vv7C1 SER 198 H -0.02 0.15 -0.23 -0.55 8.46 7.80 2vv7C1 SER 198 HA -0.04 0.11 0.36 -0.75 4.49 4.16 2vv7C1 SER 198 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 2vv7C1 SER 198 HB3 -0.04 0.01 0.06 -0.04 3.93 3.93 2vv7C1 ARG 199 H -0.12 0.34 -0.35 -0.55 8.46 7.78 2vv7C1 ARG 199 HA -0.23 0.00 0.64 -0.75 4.34 4.00 2vv7C1 ARG 199 HB2 -0.30 0.09 0.05 -0.04 1.90 1.70 2vv7C1 ARG 199 HB3 -0.52 0.00 0.03 -0.04 1.80 1.27 2vv7C1 ARG 199 HG2 -0.08 0.00 -0.04 -0.04 1.67 1.51 2vv7C1 ARG 199 HG3 -0.06 0.00 0.02 -0.04 1.67 1.59 2vv7C1 ARG 199 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.10 2vv7C1 ARG 199 HD3 0.12 -0.04 -0.19 -0.04 3.22 3.07 2vv7C1 HIS 200 H -0.14 0.53 -0.13 -0.55 8.41 8.12 2vv7C1 HIS 200 HA -0.65 -0.00 0.21 -0.75 4.63 3.43 2vv7C1 HIS 200 HB2 -0.09 0.21 0.07 -0.04 3.26 3.41 2vv7C1 HIS 200 HB3 -0.10 -0.03 0.06 -0.04 3.20 3.09 2vv7C1 HIS 200 HD2 0.23 0.03 -0.08 -0.04 6.97 7.11 2vv7C1 HIS 200 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.54 2vv7C1 ASP 201 H -0.07 0.23 -0.12 -0.55 8.40 7.90 2vv7C1 ASP 201 HA -0.04 0.04 0.41 -0.75 4.63 4.29 2vv7C1 ASP 201 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 2vv7C1 ASP 201 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 2vv7C1 SER 202 H -0.20 0.22 -0.32 -0.55 8.46 7.61 2vv7C1 SER 202 HA -0.06 0.02 0.42 -0.75 4.49 4.12 2vv7C1 SER 202 HB2 -0.23 0.18 0.19 -0.04 3.95 4.06 2vv7C1 SER 202 HB3 -0.07 -0.01 -0.05 -0.04 3.93 3.76 2vv7C1 TYR 203 H -0.39 0.39 -0.14 -0.55 8.29 7.60 2vv7C1 TYR 203 HA -0.13 0.04 0.36 -0.75 4.56 4.08 2vv7C1 TYR 203 HB2 -0.48 0.10 0.12 -0.04 3.06 2.76 2vv7C1 TYR 203 HB3 -0.25 -0.06 0.01 -0.04 2.98 2.64 2vv7C1 TYR 203 HD2 -0.24 -0.02 -0.07 -0.04 7.15 6.79 2vv7C1 TYR 203 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 2vv7C1 ILE 204 H -0.17 0.51 -0.09 -0.55 8.25 7.94 2vv7C1 ILE 204 HA -0.15 -0.01 0.44 -0.75 4.18 3.71 2vv7C1 ILE 204 HB -0.07 0.11 0.04 -0.04 1.89 1.93 2vv7C1 ILE 204 HG12 -0.27 -0.04 -0.07 -0.04 1.49 1.06 2vv7C1 ILE 204 HG13 -0.31 0.12 -0.00 -0.04 1.21 0.97 2vv7C1 ILE 204 HG23 -0.10 -0.02 -0.20 -0.04 0.93 0.57 2vv7C1 ILE 204 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.71 2vv7C1 SER 205 H -0.04 0.73 -0.01 -0.55 8.46 8.60 2vv7C1 SER 205 HA -0.01 0.03 0.43 -0.75 4.49 4.19 2vv7C1 SER 205 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2vv7C1 SER 205 HB3 -0.01 0.03 0.15 -0.04 3.93 4.05 2vv7C1 ARG 206 H 0.01 0.70 -0.25 -0.55 8.46 8.37 2vv7C1 ARG 206 HA 0.01 0.01 0.46 -0.75 4.34 4.06 2vv7C1 ARG 206 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2vv7C1 ARG 206 HB3 0.05 0.11 0.18 -0.04 1.80 2.09 2vv7C1 ARG 206 HG2 0.08 0.03 -0.14 -0.04 1.67 1.60 2vv7C1 ARG 206 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 2vv7C1 ARG 206 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2vv7C1 ARG 206 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 2vv7C1 TYR 207 H 0.11 0.51 -0.13 -0.55 8.29 8.23 2vv7C1 TYR 207 HA 0.01 0.00 0.41 -0.75 4.56 4.23 2vv7C1 TYR 207 HB2 -0.06 -0.01 0.08 -0.04 3.06 3.02 2vv7C1 TYR 207 HB3 -0.13 0.09 0.14 -0.04 2.98 3.03 2vv7C1 TYR 207 HD2 0.01 0.13 -0.30 -0.04 7.15 6.95 2vv7C1 TYR 207 HE2 0.15 0.07 -0.29 -0.04 6.85 6.73 2vv7C1 ARG 208 H 0.04 0.59 -0.09 -0.55 8.46 8.44 2vv7C1 ARG 208 HA -0.11 -0.01 0.32 -0.75 4.34 3.78 2vv7C1 ARG 208 HB2 -0.01 0.07 0.14 -0.04 1.90 2.05 2vv7C1 ARG 208 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 2vv7C1 ARG 208 HG2 0.22 -0.09 0.01 -0.04 1.67 1.77 2vv7C1 ARG 208 HG3 0.10 0.24 0.08 -0.04 1.67 2.05 2vv7C1 ARG 208 HD2 0.11 -0.11 0.07 -0.04 3.22 3.25 2vv7C1 ARG 208 HD3 -0.07 0.05 0.04 -0.04 3.22 3.21 2vv7C1 THR 209 H -0.04 0.42 -0.25 -0.55 8.28 7.86 2vv7C1 THR 209 HA -0.04 0.03 0.50 -0.75 4.39 4.12 2vv7C1 THR 209 HB -0.02 0.05 0.17 -0.04 4.32 4.48 2vv7C1 THR 209 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 2vv7C1 THR 210 H -0.08 0.56 0.02 -0.55 8.28 8.23 2vv7C1 THR 210 HA -0.05 0.08 0.26 -0.75 4.39 3.92 2vv7C1 THR 210 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 2vv7C1 THR 210 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 2vv7C1 SER 211 H -0.36 0.87 0.08 -0.55 8.46 8.51 2vv7C1 SER 211 HA -0.73 -0.00 0.27 -0.75 4.49 3.26 2vv7C1 SER 211 HB2 -0.11 0.34 0.26 -0.04 3.95 4.41 2vv7C1 SER 211 HB3 -0.11 -0.11 0.20 -0.04 3.93 3.87 2vv7C1 ASP 212 H -0.06 0.03 -0.37 -0.55 8.40 7.45 2vv7C1 ASP 212 HA 0.00 0.19 0.55 -0.75 4.63 4.62 2vv7C1 ASP 212 HB2 0.04 -0.08 0.06 -0.04 2.71 2.69 2vv7C1 ASP 212 HB3 -0.08 0.04 -0.06 -0.04 2.70 2.57 2vv7C1 PRO 213 HA 0.08 -0.02 0.52 -0.51 4.44 4.51 2vv7C1 PRO 213 HB2 -0.07 0.12 -0.06 -0.04 2.28 2.23 2vv7C1 PRO 213 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 2vv7C1 PRO 213 HG2 -0.03 0.03 0.02 -0.04 2.03 2.01 2vv7C1 PRO 213 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2vv7C1 PRO 213 HD2 -0.01 0.05 0.23 -0.04 3.68 3.90 2vv7C1 PRO 213 HD3 0.13 0.42 0.31 -0.04 3.65 4.47 2vv7C1 HIS 214 H -0.02 -0.18 0.20 -0.55 8.41 7.86 2vv7C1 HIS 214 HA -0.05 0.25 0.79 -0.75 4.63 4.86 2vv7C1 HIS 214 HB2 -0.14 -0.10 0.06 -0.04 3.26 3.05 2vv7C1 HIS 214 HB3 -0.12 0.01 -0.03 -0.04 3.20 3.02 2vv7C1 HIS 214 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.84 2vv7C1 HIS 214 HE1 0.01 0.00 -0.10 -0.04 7.75 7.61 2vv7C1 ILE 215 H -0.08 -0.15 0.16 -0.55 8.25 7.64 2vv7C1 ILE 215 HA -0.05 0.30 0.81 -0.75 4.18 4.48 2vv7C1 ILE 215 HB -0.11 -0.03 0.02 -0.04 1.89 1.72 2vv7C1 ILE 215 HG12 -0.07 0.15 -0.17 -0.04 1.49 1.35 2vv7C1 ILE 215 HG13 -0.08 -0.09 -0.43 -0.04 1.21 0.58 2vv7C1 ILE 215 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.70 2vv7C1 ILE 215 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.63 2vv7C1 ILE 216 H -0.19 -0.06 0.11 -0.55 8.25 7.56 2vv7C1 ILE 216 HA -0.11 0.10 0.45 -0.75 4.18 3.87 2vv7C1 ILE 216 HB -0.29 -0.03 0.10 -0.04 1.89 1.63 2vv7C1 ILE 216 HG12 -0.16 0.02 -0.24 -0.04 1.49 1.07 2vv7C1 ILE 216 HG13 -0.38 -0.12 -0.01 -0.04 1.21 0.66 2vv7C1 ILE 216 HG23 -0.05 0.05 -0.18 -0.04 0.93 0.71 2vv7C1 ILE 216 HD13 -0.63 0.01 -0.14 -0.04 0.88 0.08 2vv7C1 GLY 217 H -0.05 0.25 0.39 -0.55 8.43 8.47 2vv7C1 GLY 217 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2vv7C1 GLY 217 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 2vv7C1 ILE 218 H -0.02 0.32 -0.10 -0.55 8.25 7.90 2vv7C1 ILE 218 HA 0.01 0.13 0.71 -0.75 4.18 4.28 2vv7C1 ILE 218 HB -0.03 -0.15 -0.35 -0.04 1.89 1.32 2vv7C1 ILE 218 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.23 2vv7C1 ILE 218 HG13 -0.03 0.03 -0.63 -0.04 1.21 0.54 2vv7C1 ILE 218 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.84 2vv7C1 ILE 218 HD13 -0.06 -0.07 -0.41 -0.04 0.88 0.30 2vv7C1 GLY 219 H -0.02 0.38 0.29 -0.55 8.43 8.53 2vv7C1 GLY 219 HA2 -0.07 0.24 0.68 -0.51 4.01 4.35 2vv7C1 GLY 219 HA3 0.18 0.03 0.56 -0.51 4.01 4.27 2vv7C1 ARG 220 H -0.55 0.40 0.40 -0.55 8.46 8.16 2vv7C1 ARG 220 HA -0.03 0.17 0.86 -0.75 4.34 4.58 2vv7C1 ARG 220 HB2 -0.07 0.09 -0.31 -0.04 1.90 1.56 2vv7C1 ARG 220 HB3 -0.11 -0.11 -0.11 -0.04 1.80 1.42 2vv7C1 ARG 220 HG2 -0.05 0.22 -0.18 -0.04 1.67 1.62 2vv7C1 ARG 220 HG3 -0.03 0.01 0.08 -0.04 1.67 1.70 2vv7C1 ARG 220 HD2 -0.07 -0.09 -0.13 -0.04 3.22 2.88 2vv7C1 ARG 220 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 2vv7C1 ILE 221 H 0.01 0.18 0.19 -0.55 8.25 8.08 2vv7C1 ILE 221 HA -0.02 0.23 1.06 -0.75 4.18 4.70 2vv7C1 ILE 221 HB 0.03 -0.02 0.18 -0.04 1.89 2.05 2vv7C1 ILE 221 HG12 0.18 -0.01 -0.04 -0.04 1.49 1.58 2vv7C1 ILE 221 HG13 0.19 -0.06 0.02 -0.04 1.21 1.33 2vv7C1 ILE 221 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 2vv7C1 ILE 221 HD13 0.07 0.01 -0.00 -0.04 0.88 0.92 2vv7C1 VAL 222 H -0.03 0.72 0.45 -0.55 8.24 8.83 2vv7C1 VAL 222 HA -0.03 0.15 0.81 -0.75 4.13 4.31 2vv7C1 VAL 222 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 2vv7C1 VAL 222 HG13 -0.05 0.00 -0.30 -0.04 0.97 0.58 2vv7C1 VAL 222 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.70 2vv7C1 THR 223 H -0.05 0.14 0.17 -0.55 8.28 7.99 2vv7C1 THR 223 HA -0.17 0.29 1.06 -0.75 4.39 4.82 2vv7C1 THR 223 HB -0.05 -0.05 0.14 -0.04 4.32 4.33 2vv7C1 THR 223 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.08 2vv7C1 GLY 224 H -0.68 0.58 0.32 -0.55 8.43 8.11 2vv7C1 GLY 224 HA2 -0.08 0.24 0.94 -0.51 4.01 4.60 2vv7C1 GLY 224 HA3 -0.50 -0.03 0.31 -0.51 4.01 3.29 2vv7C1 LYS 225 H 0.31 0.61 0.07 -0.55 8.42 8.86 2vv7C1 LYS 225 HA 0.16 0.26 0.80 -0.75 4.32 4.79 2vv7C1 LYS 225 HB2 0.08 -0.13 -0.44 -0.04 1.87 1.35 2vv7C1 LYS 225 HB3 0.19 0.01 -0.41 -0.04 1.79 1.54 2vv7C1 LYS 225 HG2 0.18 0.21 -0.30 -0.04 1.46 1.51 2vv7C1 LYS 225 HG3 0.11 0.09 -0.29 -0.04 1.46 1.33 2vv7C1 LYS 225 HD2 0.08 -0.15 -0.29 -0.04 1.69 1.28 2vv7C1 LYS 225 HD3 0.14 0.11 -0.20 -0.04 1.68 1.69 2vv7C1 LYS 225 HE2 0.08 -0.07 -0.02 -0.04 2.99 2.93 2vv7C1 LYS 225 HE3 0.10 -0.00 -0.02 -0.04 2.99 3.03 2vv7C1 ARG 226 H 0.30 0.62 0.13 -0.55 8.46 8.95 2vv7C1 ARG 226 HA 0.42 0.16 0.69 -0.75 4.34 4.84 2vv7C1 ARG 226 HB2 0.08 -0.18 0.05 -0.04 1.90 1.82 2vv7C1 ARG 226 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 2vv7C1 ARG 226 HG2 -0.05 0.14 -0.02 -0.04 1.67 1.70 2vv7C1 ARG 226 HG3 0.31 0.03 -0.11 -0.04 1.67 1.85 2vv7C1 ARG 226 HD2 -0.02 -0.11 -0.05 -0.04 3.22 3.00 2vv7C1 ARG 226 HD3 -0.11 0.04 -0.01 -0.04 3.22 3.10 2vv7C1 ARG 227 H -0.11 0.91 0.35 -0.55 8.46 9.05 2vv7C1 ARG 227 HA -0.44 0.09 0.45 -0.75 4.34 3.68 2vv7C1 ARG 227 HB2 -1.20 0.05 0.08 -0.04 1.90 0.78 2vv7C1 ARG 227 HB3 -0.53 -0.04 0.02 -0.04 1.80 1.21 2vv7C1 ARG 227 HG2 -1.00 0.00 0.02 -0.04 1.67 0.66 2vv7C1 ARG 227 HG3 -3.62 -0.03 -0.01 -0.04 1.67 -2.03 2vv7C1 ARG 227 HD2 -0.71 0.02 -0.07 -0.04 3.22 2.42 2vv7C1 ARG 227 HD3 -0.47 -0.00 -0.09 -0.04 3.22 2.62 2vv7C1 ASP 228 H -0.10 0.05 -0.36 -0.55 8.40 7.45 2vv7C1 ASP 228 HA -0.10 0.16 0.33 -0.75 4.63 4.26 2vv7C1 ASP 228 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 2vv7C1 ASP 228 HB3 -0.09 0.00 0.04 -0.04 2.70 2.61 2vv7C1 GLY 229 H 0.03 0.60 -0.77 -0.55 8.43 7.74 2vv7C1 GLY 229 HA2 0.07 0.05 0.26 -0.51 4.01 3.88 2vv7C1 GLY 229 HA3 0.03 0.09 0.64 -0.51 4.01 4.26 2vv7C1 THR 230 H 0.05 -0.05 -0.36 -0.55 8.28 7.37 2vv7C1 THR 230 HA 0.06 0.10 0.34 -0.75 4.39 4.14 2vv7C1 THR 230 HB 0.07 0.09 0.07 -0.04 4.32 4.50 2vv7C1 THR 230 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 2vv7C1 THR 231 H 0.08 0.12 0.24 -0.55 8.28 8.16 2vv7C1 THR 231 HA 0.10 0.34 1.19 -0.75 4.39 5.26 2vv7C1 THR 231 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 2vv7C1 THR 231 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 2vv7C1 PHE 232 H -0.30 0.54 0.32 -0.55 8.34 8.34 2vv7C1 PHE 232 HA -0.00 0.15 0.70 -0.75 4.62 4.72 2vv7C1 PHE 232 HB2 -0.03 0.03 0.06 -0.04 3.15 3.16 2vv7C1 PHE 232 HB3 -0.03 0.07 -0.20 -0.04 3.06 2.86 2vv7C1 PHE 232 HD2 -0.04 0.11 -0.34 -0.04 7.28 6.97 2vv7C1 PHE 232 HE2 -0.13 -0.02 -0.37 -0.04 7.38 6.82 2vv7C1 PHE 232 HZ -1.06 -0.02 -0.21 -0.04 7.32 6.00 2vv7C1 PRO 233 HA -0.04 0.29 0.92 -0.51 4.44 5.11 2vv7C1 PRO 233 HB2 0.06 0.01 -0.07 -0.04 2.28 2.24 2vv7C1 PRO 233 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2vv7C1 PRO 233 HG2 0.09 -0.06 -0.02 -0.04 2.03 2.01 2vv7C1 PRO 233 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 2vv7C1 PRO 233 HD2 0.15 0.10 0.22 -0.04 3.68 4.11 2vv7C1 PRO 233 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 2vv7C1 MET 234 H -0.00 0.62 0.44 -0.55 8.47 8.98 2vv7C1 MET 234 HA 0.16 0.15 1.07 -0.75 4.52 5.15 2vv7C1 MET 234 HB2 0.16 -0.01 -0.13 -0.04 2.15 2.13 2vv7C1 MET 234 HB3 0.34 -0.02 -0.22 -0.04 2.03 2.09 2vv7C1 MET 234 HG2 -0.33 0.06 -0.15 -0.04 2.63 2.16 2vv7C1 MET 234 HG3 -0.04 -0.07 -0.17 -0.04 2.56 2.23 2vv7C1 MET 234 HE3 0.14 -0.00 -0.24 -0.04 2.10 1.95 2vv7C1 HIS 235 H 0.18 0.48 0.37 -0.55 8.41 8.89 2vv7C1 HIS 235 HA 0.04 0.25 1.07 -0.75 4.63 5.24 2vv7C1 HIS 235 HB2 0.04 0.03 0.04 -0.04 3.26 3.34 2vv7C1 HIS 235 HB3 0.06 -0.09 0.10 -0.04 3.20 3.22 2vv7C1 HIS 235 HD2 0.02 -0.01 -0.17 -0.04 6.97 6.76 2vv7C1 HIS 235 HE1 0.03 -0.01 -0.16 -0.04 7.75 7.57 2vv7C1 LEU 236 H -0.63 0.58 0.33 -0.55 8.37 8.10 2vv7C1 LEU 236 HA 0.04 0.29 1.02 -0.75 4.35 4.94 2vv7C1 LEU 236 HB2 -0.02 0.00 -0.09 -0.04 1.64 1.48 2vv7C1 LEU 236 HB3 -0.14 0.04 0.17 -0.04 1.64 1.67 2vv7C1 LEU 236 HG -0.04 -0.07 -0.34 -0.04 1.64 1.14 2vv7C1 LEU 236 HD13 0.06 0.03 -0.07 -0.04 0.93 0.91 2vv7C1 LEU 236 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2vv7C1 SER 237 H 0.10 0.64 0.39 -0.55 8.46 9.04 2vv7C1 SER 237 HA 0.00 0.13 0.89 -0.75 4.49 4.76 2vv7C1 SER 237 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 2vv7C1 SER 237 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2vv7C1 ILE 238 H -0.08 0.17 0.21 -0.55 8.25 8.00 2vv7C1 ILE 238 HA -0.11 0.44 1.21 -0.75 4.18 4.97 2vv7C1 ILE 238 HB -0.11 -0.15 -0.13 -0.04 1.89 1.47 2vv7C1 ILE 238 HG12 -0.03 0.11 -0.33 -0.04 1.49 1.21 2vv7C1 ILE 238 HG13 -0.06 -0.13 -0.63 -0.04 1.21 0.35 2vv7C1 ILE 238 HG23 -0.03 0.04 -0.17 -0.04 0.93 0.73 2vv7C1 ILE 238 HD13 -0.09 -0.02 -0.18 -0.04 0.88 0.55 2vv7C1 GLY 239 H -0.07 0.59 0.43 -0.55 8.43 8.83 2vv7C1 GLY 239 HA2 -0.03 0.15 0.98 -0.51 4.01 4.60 2vv7C1 GLY 239 HA3 -0.08 0.07 0.38 -0.51 4.01 3.87 2vv7C1 GLU 240 H 0.04 0.20 0.22 -0.55 8.60 8.52 2vv7C1 GLU 240 HA -0.02 0.28 1.08 -0.75 4.29 4.88 2vv7C1 GLU 240 HB2 -0.00 0.02 0.00 -0.04 2.09 2.08 2vv7C1 GLU 240 HB3 0.20 0.01 0.09 -0.04 1.99 2.25 2vv7C1 GLU 240 HG2 0.16 -0.06 -0.07 -0.04 2.34 2.33 2vv7C1 GLU 240 HG3 0.09 -0.02 0.11 -0.04 2.34 2.48 2vv7C1 MET 241 H -0.17 0.77 0.41 -0.55 8.47 8.94 2vv7C1 MET 241 HA -0.02 0.07 0.34 -0.75 4.52 4.17 2vv7C1 MET 241 HB2 -0.01 0.01 0.15 -0.04 2.15 2.26 2vv7C1 MET 241 HB3 -0.01 0.10 -0.07 -0.04 2.03 2.02 2vv7C1 MET 241 HG2 0.00 -0.05 -0.22 -0.04 2.63 2.33 2vv7C1 MET 241 HG3 0.00 -0.02 -0.27 -0.04 2.56 2.23 2vv7C1 MET 241 HE3 -0.04 0.03 -0.10 -0.04 2.10 1.94 2vv7C1 GLN 242 H 0.00 0.19 0.17 -0.55 8.47 8.29 2vv7C1 GLN 242 HA 0.04 0.31 0.91 -0.75 4.36 4.87 2vv7C1 GLN 242 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2vv7C1 GLN 242 HB3 0.02 -0.08 -0.08 -0.04 2.02 1.83 2vv7C1 GLN 242 HG2 -0.01 -0.06 -0.18 -0.04 2.40 2.10 2vv7C1 GLN 242 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 2vv7C1 GLN 242 HE21 -0.03 0.07 -0.28 -0.04 6.97 6.68 2vv7C1 GLN 242 HE22 -0.05 -0.05 -0.23 -0.04 7.69 7.32 2vv7C1 SER 243 H 0.22 0.67 0.30 -0.55 8.46 9.10 2vv7C1 SER 243 HA 0.01 0.09 0.33 -0.75 4.49 4.17 2vv7C1 SER 243 HB2 -0.12 0.04 -0.03 -0.04 3.95 3.80 2vv7C1 SER 243 HB3 -0.10 0.02 0.01 -0.04 3.93 3.83 2vv7C1 GLY 244 H 0.02 0.17 0.10 -0.55 8.43 8.18 2vv7C1 GLY 244 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 2vv7C1 GLY 244 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 2vv7C1 GLY 245 H 0.03 -0.01 -0.46 -0.55 8.43 7.45 2vv7C1 GLY 245 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2vv7C1 GLY 245 HA3 0.01 0.10 0.42 -0.51 4.01 4.04 2vv7C1 GLU 246 H 0.06 0.34 -0.15 -0.55 8.60 8.30 2vv7C1 GLU 246 HA -0.05 0.17 0.74 -0.75 4.29 4.40 2vv7C1 GLU 246 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 2vv7C1 GLU 246 HB3 -0.17 -0.03 0.11 -0.04 1.99 1.87 2vv7C1 GLU 246 HG2 0.04 0.11 -0.34 -0.04 2.34 2.10 2vv7C1 GLU 246 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 2vv7C1 PRO 247 HA -0.16 0.23 0.85 -0.51 4.44 4.85 2vv7C1 PRO 247 HB2 -0.73 0.02 -0.02 -0.04 2.28 1.51 2vv7C1 PRO 247 HB3 -0.17 0.04 0.03 -0.04 2.02 1.87 2vv7C1 PRO 247 HG2 -0.15 -0.06 0.08 -0.04 2.03 1.86 2vv7C1 PRO 247 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 2vv7C1 PRO 247 HD2 -0.20 0.01 0.28 -0.04 3.68 3.72 2vv7C1 PRO 247 HD3 -0.10 0.20 0.20 -0.04 3.65 3.92 2vv7C1 TYR 248 H -0.24 0.75 0.50 -0.55 8.29 8.75 2vv7C1 TYR 248 HA -0.20 0.16 0.72 -0.75 4.56 4.49 2vv7C1 TYR 248 HB2 -0.12 -0.02 -0.01 -0.04 3.06 2.87 2vv7C1 TYR 248 HB3 -0.06 0.01 0.01 -0.04 2.98 2.89 2vv7C1 TYR 248 HD2 -0.05 0.02 -0.19 -0.04 7.15 6.89 2vv7C1 TYR 248 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.81 2vv7C1 PHE 249 H 0.14 0.54 0.29 -0.55 8.34 8.76 2vv7C1 PHE 249 HA 0.02 0.33 1.04 -0.75 4.62 5.25 2vv7C1 PHE 249 HB2 0.02 -0.08 0.07 -0.04 3.15 3.13 2vv7C1 PHE 249 HB3 -0.02 0.03 0.01 -0.04 3.06 3.04 2vv7C1 PHE 249 HD2 -0.04 0.10 -0.16 -0.04 7.28 7.13 2vv7C1 PHE 249 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 2vv7C1 PHE 249 HZ 0.18 0.06 -0.10 -0.04 7.32 7.42 2vv7C1 THR 250 H 0.08 0.41 0.27 -0.55 8.28 8.50 2vv7C1 THR 250 HA 0.11 0.28 1.17 -0.75 4.39 5.20 2vv7C1 THR 250 HB -0.06 -0.07 0.07 -0.04 4.32 4.22 2vv7C1 THR 250 HG23 0.21 0.01 -0.14 -0.04 1.22 1.26 2vv7C1 GLY 251 H 0.12 0.72 0.42 -0.55 8.43 9.15 2vv7C1 GLY 251 HA2 -0.02 0.35 1.13 -0.51 4.01 4.96 2vv7C1 GLY 251 HA3 0.08 -0.03 0.31 -0.51 4.01 3.87 2vv7C1 PHE 252 H 0.10 0.61 0.40 -0.55 8.34 8.90 2vv7C1 PHE 252 HA 0.06 0.28 0.88 -0.75 4.62 5.08 2vv7C1 PHE 252 HB2 0.08 -0.11 0.09 -0.04 3.15 3.17 2vv7C1 PHE 252 HB3 0.06 0.02 -0.12 -0.04 3.06 2.98 2vv7C1 PHE 252 HD2 0.05 0.05 -0.23 -0.04 7.28 7.10 2vv7C1 PHE 252 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 2vv7C1 PHE 252 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 2vv7C1 VAL 253 H 0.19 0.66 0.17 -0.55 8.24 8.71 2vv7C1 VAL 253 HA 0.19 0.39 1.00 -0.75 4.13 4.96 2vv7C1 VAL 253 HB 0.26 -0.05 0.02 -0.04 2.12 2.30 2vv7C1 VAL 253 HG13 0.25 -0.01 -0.29 -0.04 0.97 0.87 2vv7C1 VAL 253 HG23 0.30 0.00 -0.26 -0.04 0.95 0.95 2vv7C1 ARG 254 H 0.18 0.71 0.31 -0.55 8.46 9.11 2vv7C1 ARG 254 HA 0.06 0.00 0.98 -0.75 4.34 4.63 2vv7C1 ARG 254 HB2 0.14 -0.11 0.14 -0.04 1.90 2.04 2vv7C1 ARG 254 HB3 0.06 0.00 -0.00 -0.04 1.80 1.82 2vv7C1 ARG 254 HG2 0.09 -0.08 -0.17 -0.04 1.67 1.46 2vv7C1 ARG 254 HG3 0.19 0.07 -0.11 -0.04 1.67 1.78 2vv7C1 ARG 254 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 2vv7C1 ARG 254 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2vv7C1 ASP 255 H 0.01 0.18 0.12 -0.55 8.40 8.16 2vv7C1 ASP 255 HA 0.16 0.15 0.62 -0.75 4.63 4.80 2vv7C1 ASP 255 HB2 -0.21 -0.01 0.08 -0.04 2.71 2.54 2vv7C1 ASP 255 HB3 -0.08 -0.00 0.20 -0.04 2.70 2.77 2vv7C1 LEU 256 H 0.15 0.65 0.36 -0.55 8.37 8.98 2vv7C1 LEU 256 HA 0.05 0.08 0.32 -0.75 4.35 4.03 2vv7C1 LEU 256 HB2 0.08 0.03 -0.08 -0.04 1.64 1.63 2vv7C1 LEU 256 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 2vv7C1 LEU 256 HG 0.11 -0.02 -0.09 -0.04 1.64 1.59 2vv7C1 LEU 256 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2vv7C1 LEU 256 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2vv7C1 THR 257 H 0.04 -0.07 -0.45 -0.55 8.28 7.25 2vv7C1 THR 257 HA 0.02 0.04 0.54 -0.75 4.39 4.23 2vv7C1 THR 257 HB -0.01 -0.04 0.06 -0.04 4.32 4.30 2vv7C1 THR 257 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25