============================================================================= 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 52.584 32.494 37.364 -99.200 -91.000 PHE 18 1.000 51.549 22.346 21.741 -99.200 -91.000 PHE 26 1.000 49.983 26.347 17.513 -99.200 -91.000 TRP 28 1.040 56.899 24.300 19.048 -99.200 -91.000 TRP6 28 1.020 59.099 24.543 19.883 -99.200 -91.000 HIS 50 0.900 49.641 34.883 25.542 -99.200 -91.000 TYR 53 0.840 48.313 40.349 24.990 -99.200 -91.000 TYR 57 0.840 40.637 36.423 32.883 -99.200 -91.000 HIS 64 0.900 41.272 42.741 26.635 -99.200 -91.000 PHE 82 1.000 48.935 28.439 12.675 -99.200 -91.000 HIS 85 0.900 37.511 31.447 16.919 -99.200 -91.000 TYR 98 0.840 46.646 24.603 36.246 -99.200 -91.000 PHE 99 1.000 43.947 31.516 32.456 -99.200 -91.000 PHE 102 1.000 39.344 23.492 23.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vv7B1 THR 151 HA -0.02 -0.04 0.10 -0.75 4.39 3.68 2vv7B1 THR 151 HB -0.03 -0.01 -0.10 -0.04 4.32 4.13 2vv7B1 THR 151 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 2vv7B1 ILE 152 H -0.04 0.15 0.05 -0.55 8.25 7.87 2vv7B1 ILE 152 HA -0.09 0.09 0.67 -0.75 4.18 4.11 2vv7B1 ILE 152 HB -0.17 -0.04 0.05 -0.04 1.89 1.69 2vv7B1 ILE 152 HG12 -0.64 0.05 -0.08 -0.04 1.49 0.77 2vv7B1 ILE 152 HG13 -0.41 0.02 0.07 -0.04 1.21 0.84 2vv7B1 ILE 152 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 2vv7B1 ILE 152 HD13 -0.90 -0.03 -0.05 -0.04 0.88 -0.14 2vv7B1 PRO 153 HA 0.08 0.06 0.36 -0.51 4.44 4.42 2vv7B1 PRO 153 HB2 0.26 -0.02 -0.16 -0.04 2.28 2.32 2vv7B1 PRO 153 HB3 0.13 0.13 -0.18 -0.04 2.02 2.05 2vv7B1 PRO 153 HG2 0.21 0.02 -0.27 -0.04 2.03 1.94 2vv7B1 PRO 153 HG3 0.11 0.09 -0.09 -0.04 2.03 2.10 2vv7B1 PRO 153 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 2vv7B1 PRO 153 HD3 0.02 0.26 0.17 -0.04 3.65 4.06 2vv7B1 ASP 154 H 0.07 0.13 0.15 -0.55 8.40 8.20 2vv7B1 ASP 154 HA 0.11 0.27 0.75 -0.75 4.63 5.01 2vv7B1 ASP 154 HB2 0.04 -0.08 0.16 -0.04 2.71 2.78 2vv7B1 ASP 154 HB3 0.04 0.11 0.06 -0.04 2.70 2.87 2vv7B1 ALA 155 H 0.08 0.18 -0.10 -0.55 8.40 8.01 2vv7B1 ALA 155 HA -0.03 -0.17 0.61 -0.75 4.34 3.99 2vv7B1 ALA 155 HB3 0.04 0.13 0.05 -0.04 1.41 1.59 2vv7B1 MET 156 H -0.15 0.02 0.23 -0.55 8.47 8.02 2vv7B1 MET 156 HA -0.41 0.46 1.15 -0.75 4.52 4.97 2vv7B1 MET 156 HB2 -0.41 0.11 -0.26 -0.04 2.15 1.56 2vv7B1 MET 156 HB3 -0.21 -0.12 0.03 -0.04 2.03 1.69 2vv7B1 MET 156 HG2 -0.38 -0.05 -0.33 -0.04 2.63 1.82 2vv7B1 MET 156 HG3 -1.38 0.09 -0.11 -0.04 2.56 1.12 2vv7B1 MET 156 HE3 -0.04 -0.02 -0.06 -0.04 2.10 1.94 2vv7B1 ILE 157 H -0.27 0.79 0.41 -0.55 8.25 8.62 2vv7B1 ILE 157 HA -0.07 0.19 1.04 -0.75 4.18 4.59 2vv7B1 ILE 157 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 2vv7B1 ILE 157 HG12 -0.38 0.02 -0.02 -0.04 1.49 1.07 2vv7B1 ILE 157 HG13 -0.27 -0.17 -0.61 -0.04 1.21 0.12 2vv7B1 ILE 157 HG23 0.10 0.01 -0.09 -0.04 0.93 0.91 2vv7B1 ILE 157 HD13 -0.18 0.02 -0.12 -0.04 0.88 0.56 2vv7B1 VAL 158 H 0.03 0.57 0.36 -0.55 8.24 8.66 2vv7B1 VAL 158 HA 0.04 0.43 1.35 -0.75 4.13 5.20 2vv7B1 VAL 158 HB 0.03 -0.12 0.09 -0.04 2.12 2.07 2vv7B1 VAL 158 HG13 0.08 0.03 -0.16 -0.04 0.97 0.87 2vv7B1 VAL 158 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.69 2vv7B1 ILE 159 H 0.17 0.63 0.37 -0.55 8.25 8.87 2vv7B1 ILE 159 HA 0.11 0.24 1.01 -0.75 4.18 4.79 2vv7B1 ILE 159 HB 0.10 -0.12 -0.20 -0.04 1.89 1.64 2vv7B1 ILE 159 HG12 0.18 0.03 -0.01 -0.04 1.49 1.65 2vv7B1 ILE 159 HG13 0.32 -0.04 -0.05 -0.04 1.21 1.41 2vv7B1 ILE 159 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.58 2vv7B1 ILE 159 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.85 2vv7B1 ASP 160 H 0.10 0.46 0.22 -0.55 8.40 8.63 2vv7B1 ASP 160 HA -0.30 0.28 0.85 -0.75 4.63 4.71 2vv7B1 ASP 160 HB2 -0.22 0.04 0.23 -0.04 2.71 2.72 2vv7B1 ASP 160 HB3 0.10 0.09 0.10 -0.04 2.70 2.95 2vv7B1 GLY 161 H -0.27 0.25 0.20 -0.55 8.43 8.07 2vv7B1 GLY 161 HA2 0.20 0.09 0.23 -0.51 4.01 4.02 2vv7B1 GLY 161 HA3 -0.21 0.10 0.35 -0.51 4.01 3.74 2vv7B1 HIS 162 H -0.02 -0.05 -0.51 -0.55 8.41 7.29 2vv7B1 HIS 162 HA 0.02 0.30 0.86 -0.75 4.63 5.05 2vv7B1 HIS 162 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.22 2vv7B1 HIS 162 HB3 -0.01 0.04 0.16 -0.04 3.20 3.35 2vv7B1 HIS 162 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.81 2vv7B1 HIS 162 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2vv7B1 GLY 163 H 0.07 0.48 -0.19 -0.55 8.43 8.25 2vv7B1 GLY 163 HA2 0.08 0.07 0.24 -0.51 4.01 3.90 2vv7B1 GLY 163 HA3 0.07 0.06 0.41 -0.51 4.01 4.05 2vv7B1 ILE 164 H 0.07 -0.07 -0.29 -0.55 8.25 7.41 2vv7B1 ILE 164 HA -0.02 0.24 0.52 -0.75 4.18 4.17 2vv7B1 ILE 164 HB 0.05 -0.16 0.03 -0.04 1.89 1.78 2vv7B1 ILE 164 HG12 0.06 -0.03 -0.28 -0.04 1.49 1.20 2vv7B1 ILE 164 HG13 0.02 0.03 -0.09 -0.04 1.21 1.13 2vv7B1 ILE 164 HG23 -0.00 0.07 -0.26 -0.04 0.93 0.69 2vv7B1 ILE 164 HD13 -0.02 0.06 -0.25 -0.04 0.88 0.62 2vv7B1 ILE 165 H -0.07 0.77 0.29 -0.55 8.25 8.69 2vv7B1 ILE 165 HA 0.02 0.08 0.43 -0.75 4.18 3.95 2vv7B1 ILE 165 HB -0.17 0.25 0.10 -0.04 1.89 2.04 2vv7B1 ILE 165 HG12 -0.04 -0.07 -0.06 -0.04 1.49 1.28 2vv7B1 ILE 165 HG13 -0.13 0.03 -0.05 -0.04 1.21 1.02 2vv7B1 ILE 165 HG23 -0.05 -0.03 -0.28 -0.04 0.93 0.53 2vv7B1 ILE 165 HD13 -0.40 0.02 -0.11 -0.04 0.88 0.35 2vv7B1 GLN 166 H 0.06 0.81 0.52 -0.55 8.47 9.32 2vv7B1 GLN 166 HA 0.04 0.14 0.84 -0.75 4.36 4.62 2vv7B1 GLN 166 HB2 0.07 -0.01 -0.10 -0.04 2.15 2.07 2vv7B1 GLN 166 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.96 2vv7B1 GLN 166 HG2 0.17 0.03 -0.13 -0.04 2.40 2.43 2vv7B1 GLN 166 HG3 0.36 -0.01 -0.23 -0.04 2.39 2.47 2vv7B1 GLN 166 HE21 0.08 -0.01 -0.14 -0.04 6.97 6.85 2vv7B1 GLN 166 HE22 0.09 0.29 -0.31 -0.04 7.69 7.71 2vv7B1 LEU 167 H 0.07 0.28 0.32 -0.55 8.37 8.49 2vv7B1 LEU 167 HA 0.06 0.15 0.65 -0.75 4.35 4.46 2vv7B1 LEU 167 HB2 0.01 -0.08 0.00 -0.04 1.64 1.53 2vv7B1 LEU 167 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 2vv7B1 LEU 167 HG -0.01 0.05 -0.33 -0.04 1.64 1.31 2vv7B1 LEU 167 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2vv7B1 LEU 167 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 2vv7B1 PHE 168 H 0.14 0.24 0.07 -0.55 8.34 8.23 2vv7B1 PHE 168 HA -0.03 0.17 0.91 -0.75 4.62 4.92 2vv7B1 PHE 168 HB2 -0.02 -0.01 -0.19 -0.04 3.15 2.89 2vv7B1 PHE 168 HB3 0.02 -0.09 0.14 -0.04 3.06 3.09 2vv7B1 PHE 168 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.11 2vv7B1 PHE 168 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.20 2vv7B1 PHE 168 HZ -0.14 0.05 -0.10 -0.04 7.32 7.09 2vv7B1 SER 169 H -0.17 0.62 0.34 -0.55 8.46 8.71 2vv7B1 SER 169 HA -0.00 0.10 0.36 -0.75 4.49 4.20 2vv7B1 SER 169 HB2 -0.03 0.02 0.26 -0.04 3.95 4.16 2vv7B1 SER 169 HB3 -0.08 0.14 0.24 -0.04 3.93 4.19 2vv7B1 THR 170 H 0.01 0.21 0.26 -0.55 8.28 8.21 2vv7B1 THR 170 HA 0.05 0.10 0.39 -0.75 4.39 4.17 2vv7B1 THR 170 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2vv7B1 THR 170 HG23 0.03 0.02 0.12 -0.04 1.22 1.35 2vv7B1 ALA 171 H -0.01 0.16 -0.04 -0.55 8.40 7.96 2vv7B1 ALA 171 HA -0.01 0.10 0.52 -0.75 4.34 4.19 2vv7B1 ALA 171 HB3 -0.01 0.09 -0.12 -0.04 1.41 1.33 2vv7B1 ALA 172 H -0.12 0.08 -0.19 -0.55 8.40 7.63 2vv7B1 ALA 172 HA 0.02 0.10 0.65 -0.75 4.34 4.35 2vv7B1 ALA 172 HB3 -0.75 0.04 0.00 -0.04 1.41 0.66 2vv7B1 GLU 173 H -0.01 0.39 -0.23 -0.55 8.60 8.20 2vv7B1 GLU 173 HA 0.51 0.17 0.35 -0.75 4.29 4.57 2vv7B1 GLU 173 HB2 0.11 0.20 0.22 -0.04 2.09 2.58 2vv7B1 GLU 173 HB3 0.19 -0.04 -0.06 -0.04 1.99 2.04 2vv7B1 GLU 173 HG2 0.46 0.04 0.04 -0.04 2.34 2.84 2vv7B1 GLU 173 HG3 0.20 0.29 -0.08 -0.04 2.34 2.71 2vv7B1 ARG 174 H 0.04 0.47 -0.01 -0.55 8.46 8.42 2vv7B1 ARG 174 HA 0.02 0.00 0.47 -0.75 4.34 4.07 2vv7B1 ARG 174 HB2 -0.02 0.00 0.15 -0.04 1.90 1.98 2vv7B1 ARG 174 HB3 -0.03 0.00 0.01 -0.04 1.80 1.73 2vv7B1 ARG 174 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2vv7B1 ARG 174 HG3 0.02 0.11 0.10 -0.04 1.67 1.86 2vv7B1 ARG 174 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2vv7B1 ARG 174 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2vv7B1 LEU 175 H -0.03 0.33 -0.32 -0.55 8.37 7.80 2vv7B1 LEU 175 HA -0.28 0.07 0.29 -0.75 4.35 3.67 2vv7B1 LEU 175 HB2 -0.20 0.01 0.13 -0.04 1.64 1.54 2vv7B1 LEU 175 HB3 -0.21 -0.00 0.19 -0.04 1.64 1.58 2vv7B1 LEU 175 HG -1.03 0.04 -0.21 -0.04 1.64 0.39 2vv7B1 LEU 175 HD13 -0.72 0.00 -0.00 -0.04 0.93 0.16 2vv7B1 LEU 175 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.62 2vv7B1 PHE 176 H 0.28 0.61 -0.04 -0.55 8.34 8.64 2vv7B1 PHE 176 HA 0.23 0.11 0.42 -0.75 4.62 4.64 2vv7B1 PHE 176 HB2 0.56 0.06 0.08 -0.04 3.15 3.81 2vv7B1 PHE 176 HB3 0.61 0.01 0.04 -0.04 3.06 3.67 2vv7B1 PHE 176 HD2 0.19 0.17 0.04 -0.04 7.28 7.64 2vv7B1 PHE 176 HE2 0.12 -0.00 -0.02 -0.04 7.38 7.43 2vv7B1 PHE 176 HZ 0.16 -0.02 -0.11 -0.04 7.32 7.31 2vv7B1 GLY 177 H 0.27 0.47 -0.17 -0.55 8.43 8.46 2vv7B1 GLY 177 HA2 0.05 0.09 0.27 -0.51 4.01 3.91 2vv7B1 GLY 177 HA3 -0.02 -0.03 0.46 -0.51 4.01 3.91 2vv7B1 TRP 178 H 0.57 0.12 -0.06 -0.55 7.97 8.05 2vv7B1 TRP 178 HA 0.03 0.17 0.86 -0.75 4.62 4.93 2vv7B1 TRP 178 HB2 -0.09 -0.07 -0.07 -0.04 3.23 2.97 2vv7B1 TRP 178 HB3 -0.18 0.04 -0.13 -0.04 3.23 2.92 2vv7B1 TRP 178 HD1 0.21 -0.05 -0.27 -0.04 7.22 7.07 2vv7B1 TRP 178 HE1 0.07 0.16 -0.13 -0.04 10.20 10.25 2vv7B1 TRP 178 HE3 -0.08 -0.10 -0.10 -0.04 7.59 7.27 2vv7B1 TRP 178 HZ2 -0.00 0.09 -0.02 -0.04 7.44 7.46 2vv7B1 TRP 178 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 7.00 2vv7B1 TRP 178 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2vv7B1 SER 179 H 0.17 0.17 0.08 -0.55 8.46 8.33 2vv7B1 SER 179 HA 0.19 0.13 0.64 -0.75 4.49 4.70 2vv7B1 SER 179 HB2 0.09 0.03 0.15 -0.04 3.95 4.18 2vv7B1 SER 179 HB3 0.09 0.11 0.12 -0.04 3.93 4.21 2vv7B1 GLU 180 H 0.18 0.19 0.18 -0.55 8.60 8.60 2vv7B1 GLU 180 HA 0.12 0.08 0.44 -0.75 4.29 4.17 2vv7B1 GLU 180 HB2 0.21 0.27 0.23 -0.04 2.09 2.75 2vv7B1 GLU 180 HB3 0.11 -0.03 0.15 -0.04 1.99 2.17 2vv7B1 GLU 180 HG2 0.06 0.06 -0.14 -0.04 2.34 2.28 2vv7B1 GLU 180 HG3 0.13 -0.08 0.08 -0.04 2.34 2.43 2vv7B1 LEU 181 H 0.07 0.03 -0.24 -0.55 8.37 7.67 2vv7B1 LEU 181 HA 0.02 0.14 0.30 -0.75 4.35 4.05 2vv7B1 LEU 181 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 2vv7B1 LEU 181 HB3 0.03 0.09 0.01 -0.04 1.64 1.73 2vv7B1 LEU 181 HG 0.04 -0.07 0.03 -0.04 1.64 1.60 2vv7B1 LEU 181 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2vv7B1 LEU 181 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2vv7B1 GLU 182 H 0.06 0.25 -0.43 -0.55 8.60 7.93 2vv7B1 GLU 182 HA 0.04 0.18 0.62 -0.75 4.29 4.38 2vv7B1 GLU 182 HB2 0.43 0.04 -0.07 -0.04 2.09 2.45 2vv7B1 GLU 182 HB3 0.30 0.04 0.03 -0.04 1.99 2.31 2vv7B1 GLU 182 HG2 0.10 0.05 -0.10 -0.04 2.34 2.36 2vv7B1 GLU 182 HG3 0.13 -0.18 0.00 -0.04 2.34 2.25 2vv7B1 ALA 183 H -0.13 0.23 -0.15 -0.55 8.40 7.81 2vv7B1 ALA 183 HA -0.65 0.07 0.31 -0.75 4.34 3.32 2vv7B1 ALA 183 HB3 -0.91 -0.02 -0.05 -0.04 1.41 0.38 2vv7B1 ILE 184 H -0.13 0.36 -0.22 -0.55 8.25 7.71 2vv7B1 ILE 184 HA -0.10 0.01 0.18 -0.75 4.18 3.52 2vv7B1 ILE 184 HB -0.03 0.04 0.01 -0.04 1.89 1.87 2vv7B1 ILE 184 HG12 0.01 -0.03 -0.53 -0.04 1.49 0.90 2vv7B1 ILE 184 HG13 -0.02 -0.09 -0.15 -0.04 1.21 0.91 2vv7B1 ILE 184 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 2vv7B1 ILE 184 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.73 2vv7B1 GLY 185 H -0.06 0.47 0.26 -0.55 8.43 8.55 2vv7B1 GLY 185 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.73 2vv7B1 GLY 185 HA3 -0.05 0.16 0.68 -0.51 4.01 4.29 2vv7B1 GLN 186 H -0.18 0.51 -0.22 -0.55 8.47 8.04 2vv7B1 GLN 186 HA -0.13 0.09 0.69 -0.75 4.36 4.26 2vv7B1 GLN 186 HB2 -0.39 0.11 0.06 -0.04 2.15 1.89 2vv7B1 GLN 186 HB3 -0.32 -0.06 0.08 -0.04 2.02 1.68 2vv7B1 GLN 186 HG2 -0.17 -0.07 -0.11 -0.04 2.40 2.01 2vv7B1 GLN 186 HG3 -0.27 0.33 -0.06 -0.04 2.39 2.35 2vv7B1 GLN 186 HE21 -0.53 -0.10 -0.06 -0.04 6.97 6.23 2vv7B1 GLN 186 HE22 -0.34 0.52 -0.05 -0.04 7.69 7.78 2vv7B1 ASN 187 H -0.12 0.13 0.17 -0.55 8.53 8.16 2vv7B1 ASN 187 HA -0.07 0.20 0.63 -0.75 4.76 4.78 2vv7B1 ASN 187 HB2 -0.06 0.07 0.14 -0.04 2.88 2.99 2vv7B1 ASN 187 HB3 -0.09 -0.04 0.11 -0.04 2.79 2.73 2vv7B1 ASN 187 HD21 0.02 0.01 0.06 -0.04 7.03 7.08 2vv7B1 ASN 187 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2vv7B1 VAL 188 H -0.06 0.69 0.36 -0.55 8.24 8.68 2vv7B1 VAL 188 HA -0.20 0.08 0.34 -0.75 4.13 3.61 2vv7B1 VAL 188 HB -0.05 0.05 0.06 -0.04 2.12 2.14 2vv7B1 VAL 188 HG13 -0.09 0.00 -0.05 -0.04 0.97 0.79 2vv7B1 VAL 188 HG23 -0.13 -0.01 -0.05 -0.04 0.95 0.72 2vv7B1 ASN 189 H -0.12 0.03 -0.42 -0.55 8.53 7.48 2vv7B1 ASN 189 HA -0.23 0.06 0.32 -0.75 4.76 4.15 2vv7B1 ASN 189 HB2 -0.06 0.10 0.22 -0.04 2.88 3.09 2vv7B1 ASN 189 HB3 -0.04 -0.11 0.12 -0.04 2.79 2.72 2vv7B1 ASN 189 HD21 -0.04 0.00 0.01 -0.04 7.03 6.97 2vv7B1 ASN 189 HD22 -0.02 -0.03 0.09 -0.04 7.74 7.72 2vv7B1 ILE 190 H -0.19 0.46 -0.49 -0.55 8.25 7.49 2vv7B1 ILE 190 HA -0.06 0.07 0.43 -0.75 4.18 3.87 2vv7B1 ILE 190 HB -0.17 0.01 0.07 -0.04 1.89 1.75 2vv7B1 ILE 190 HG12 -0.41 0.29 -0.00 -0.04 1.49 1.32 2vv7B1 ILE 190 HG13 -0.44 0.03 -0.32 -0.04 1.21 0.44 2vv7B1 ILE 190 HG23 -0.20 -0.01 0.03 -0.04 0.93 0.71 2vv7B1 ILE 190 HD13 -1.34 -0.03 -0.09 -0.04 0.88 -0.62 2vv7B1 LEU 191 H -0.16 0.50 -0.36 -0.55 8.37 7.80 2vv7B1 LEU 191 HA 0.14 0.33 0.76 -0.75 4.35 4.83 2vv7B1 LEU 191 HB2 -0.25 0.01 0.03 -0.04 1.64 1.40 2vv7B1 LEU 191 HB3 -0.46 -0.07 0.16 -0.04 1.64 1.24 2vv7B1 LEU 191 HG -0.33 0.01 -0.05 -0.04 1.64 1.23 2vv7B1 LEU 191 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.40 2vv7B1 LEU 191 HD23 -0.28 0.01 -0.11 -0.04 0.89 0.48 2vv7B1 MET 192 H -0.01 0.41 -0.34 -0.55 8.47 7.98 2vv7B1 MET 192 HA 0.02 0.14 0.80 -0.75 4.52 4.73 2vv7B1 MET 192 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 2vv7B1 MET 192 HB3 -0.06 -0.01 -0.17 -0.04 2.03 1.75 2vv7B1 MET 192 HG2 -0.11 0.12 0.03 -0.04 2.63 2.63 2vv7B1 MET 192 HG3 -0.04 -0.07 -0.14 -0.04 2.56 2.28 2vv7B1 MET 192 HE3 -0.58 -0.01 -0.24 -0.04 2.10 1.23 2vv7B1 PRO 193 HA 0.02 0.18 0.77 -0.51 4.44 4.90 2vv7B1 PRO 193 HB2 0.01 0.18 0.07 -0.04 2.28 2.50 2vv7B1 PRO 193 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 2vv7B1 PRO 193 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.96 2vv7B1 PRO 193 HG3 -0.01 0.05 -0.10 -0.04 2.03 1.93 2vv7B1 PRO 193 HD2 -0.01 0.16 0.15 -0.04 3.68 3.94 2vv7B1 PRO 193 HD3 -0.02 0.11 -0.22 -0.04 3.65 3.49 2vv7B1 GLU 194 H 0.01 0.16 0.15 -0.55 8.60 8.38 2vv7B1 GLU 194 HA 0.01 -0.14 0.59 -0.75 4.29 3.99 2vv7B1 GLU 194 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 2vv7B1 GLU 194 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2vv7B1 GLU 194 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 2vv7B1 GLU 194 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 2vv7B1 PRO 195 HA 0.00 0.00 0.34 -0.51 4.44 4.28 2vv7B1 PRO 195 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2vv7B1 PRO 195 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2vv7B1 PRO 195 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2vv7B1 PRO 195 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2vv7B1 PRO 195 HD2 0.02 0.11 0.20 -0.04 3.68 3.97 2vv7B1 PRO 195 HD3 0.01 0.15 0.26 -0.04 3.65 4.03 2vv7B1 ASP 196 H 0.04 0.32 -0.06 -0.55 8.40 8.16 2vv7B1 ASP 196 HA 0.13 0.04 0.38 -0.75 4.63 4.43 2vv7B1 ASP 196 HB2 0.06 0.21 0.08 -0.04 2.71 3.03 2vv7B1 ASP 196 HB3 0.18 -0.03 -0.09 -0.04 2.70 2.73 2vv7B1 ARG 197 H 0.01 0.52 -0.18 -0.55 8.46 8.25 2vv7B1 ARG 197 HA -0.03 0.03 0.35 -0.75 4.34 3.93 2vv7B1 ARG 197 HB2 -0.01 0.32 -0.26 -0.04 1.90 1.90 2vv7B1 ARG 197 HB3 -0.01 -0.17 -0.16 -0.04 1.80 1.42 2vv7B1 ARG 197 HG2 -0.03 -0.12 -0.28 -0.04 1.67 1.20 2vv7B1 ARG 197 HG3 -0.04 0.14 -0.00 -0.04 1.67 1.73 2vv7B1 ARG 197 HD2 0.01 0.31 0.03 -0.04 3.22 3.53 2vv7B1 ARG 197 HD3 0.00 -0.13 -0.07 -0.04 3.22 2.98 2vv7B1 SER 198 H -0.04 0.17 -0.25 -0.55 8.46 7.80 2vv7B1 SER 198 HA -0.05 0.11 0.52 -0.75 4.49 4.32 2vv7B1 SER 198 HB2 -0.04 0.01 0.12 -0.04 3.95 4.00 2vv7B1 SER 198 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 2vv7B1 ARG 199 H -0.13 0.32 -0.40 -0.55 8.46 7.69 2vv7B1 ARG 199 HA -0.23 0.17 0.98 -0.75 4.34 4.50 2vv7B1 ARG 199 HB2 -0.28 0.09 0.12 -0.04 1.90 1.78 2vv7B1 ARG 199 HB3 -0.57 -0.08 0.09 -0.04 1.80 1.19 2vv7B1 ARG 199 HG2 -0.09 -0.01 -0.01 -0.04 1.67 1.51 2vv7B1 ARG 199 HG3 -0.07 0.09 -0.05 -0.04 1.67 1.60 2vv7B1 ARG 199 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 2vv7B1 ARG 199 HD3 0.08 -0.01 -0.10 -0.04 3.22 3.14 2vv7B1 HIS 200 H -0.15 0.37 -0.22 -0.55 8.41 7.86 2vv7B1 HIS 200 HA -0.70 0.02 0.09 -0.75 4.63 3.29 2vv7B1 HIS 200 HB2 -0.12 0.21 0.05 -0.04 3.26 3.36 2vv7B1 HIS 200 HB3 -0.11 -0.04 0.09 -0.04 3.20 3.10 2vv7B1 HIS 200 HD2 0.24 0.03 -0.09 -0.04 6.97 7.10 2vv7B1 HIS 200 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.54 2vv7B1 ASP 201 H -0.07 0.21 -0.06 -0.55 8.40 7.94 2vv7B1 ASP 201 HA -0.05 0.04 0.45 -0.75 4.63 4.31 2vv7B1 ASP 201 HB2 -0.06 0.04 0.03 -0.04 2.71 2.67 2vv7B1 ASP 201 HB3 -0.03 0.04 -0.03 -0.04 2.70 2.64 2vv7B1 SER 202 H -0.20 0.23 -0.40 -0.55 8.46 7.55 2vv7B1 SER 202 HA -0.05 0.03 0.41 -0.75 4.49 4.12 2vv7B1 SER 202 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 2vv7B1 SER 202 HB3 -0.11 -0.01 0.10 -0.04 3.93 3.87 2vv7B1 TYR 203 H -0.35 0.36 -0.20 -0.55 8.29 7.55 2vv7B1 TYR 203 HA -0.12 0.04 0.41 -0.75 4.56 4.13 2vv7B1 TYR 203 HB2 -0.50 0.10 0.12 -0.04 3.06 2.75 2vv7B1 TYR 203 HB3 -0.25 -0.08 -0.05 -0.04 2.98 2.55 2vv7B1 TYR 203 HD2 -0.17 -0.03 -0.07 -0.04 7.15 6.84 2vv7B1 TYR 203 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 2vv7B1 ILE 204 H -0.20 0.57 -0.00 -0.55 8.25 8.07 2vv7B1 ILE 204 HA -0.16 -0.02 0.54 -0.75 4.18 3.78 2vv7B1 ILE 204 HB -0.10 0.12 0.10 -0.04 1.89 1.97 2vv7B1 ILE 204 HG12 -0.32 -0.04 -0.04 -0.04 1.49 1.05 2vv7B1 ILE 204 HG13 -0.40 0.07 0.01 -0.04 1.21 0.86 2vv7B1 ILE 204 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 2vv7B1 ILE 204 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.71 2vv7B1 SER 205 H -0.03 0.57 -0.17 -0.55 8.46 8.27 2vv7B1 SER 205 HA -0.00 0.04 0.27 -0.75 4.49 4.04 2vv7B1 SER 205 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2vv7B1 SER 205 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 2vv7B1 ARG 206 H 0.03 0.67 -0.10 -0.55 8.46 8.51 2vv7B1 ARG 206 HA 0.03 0.01 0.47 -0.75 4.34 4.09 2vv7B1 ARG 206 HB2 0.05 -0.00 0.13 -0.04 1.90 2.04 2vv7B1 ARG 206 HB3 0.09 0.09 0.18 -0.04 1.80 2.11 2vv7B1 ARG 206 HG2 0.13 -0.00 -0.04 -0.04 1.67 1.72 2vv7B1 ARG 206 HG3 0.09 -0.05 -0.13 -0.04 1.67 1.54 2vv7B1 ARG 206 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 2vv7B1 ARG 206 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 2vv7B1 TYR 207 H 0.13 0.50 -0.20 -0.55 8.29 8.17 2vv7B1 TYR 207 HA 0.01 -0.01 0.43 -0.75 4.56 4.23 2vv7B1 TYR 207 HB2 -0.06 -0.04 0.07 -0.04 3.06 2.99 2vv7B1 TYR 207 HB3 -0.11 0.15 0.13 -0.04 2.98 3.11 2vv7B1 TYR 207 HD2 0.04 0.06 -0.25 -0.04 7.15 6.96 2vv7B1 TYR 207 HE2 0.18 0.06 -0.26 -0.04 6.85 6.80 2vv7B1 ARG 208 H 0.04 0.55 -0.05 -0.55 8.46 8.45 2vv7B1 ARG 208 HA -0.17 -0.00 0.46 -0.75 4.34 3.88 2vv7B1 ARG 208 HB2 -0.01 0.08 0.15 -0.04 1.90 2.09 2vv7B1 ARG 208 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 2vv7B1 ARG 208 HG2 0.21 -0.08 0.03 -0.04 1.67 1.80 2vv7B1 ARG 208 HG3 0.11 0.23 0.09 -0.04 1.67 2.06 2vv7B1 ARG 208 HD2 0.14 -0.08 0.07 -0.04 3.22 3.30 2vv7B1 ARG 208 HD3 -0.03 0.05 0.03 -0.04 3.22 3.24 2vv7B1 THR 209 H -0.04 0.49 -0.24 -0.55 8.28 7.94 2vv7B1 THR 209 HA -0.05 0.05 0.65 -0.75 4.39 4.28 2vv7B1 THR 209 HB -0.02 0.08 0.17 -0.04 4.32 4.52 2vv7B1 THR 209 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 2vv7B1 THR 210 H -0.10 0.43 0.03 -0.55 8.28 8.10 2vv7B1 THR 210 HA -0.05 0.14 0.43 -0.75 4.39 4.16 2vv7B1 THR 210 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 2vv7B1 THR 210 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2vv7B1 SER 211 H -0.35 0.68 0.06 -0.55 8.46 8.30 2vv7B1 SER 211 HA -0.75 0.00 0.28 -0.75 4.49 3.27 2vv7B1 SER 211 HB2 -0.08 0.19 0.29 -0.04 3.95 4.31 2vv7B1 SER 211 HB3 -0.10 -0.11 0.20 -0.04 3.93 3.89 2vv7B1 ASP 212 H 0.00 0.06 -0.28 -0.55 8.40 7.63 2vv7B1 ASP 212 HA 0.06 0.23 0.85 -0.75 4.63 5.02 2vv7B1 ASP 212 HB2 -0.00 -0.08 0.05 -0.04 2.71 2.64 2vv7B1 ASP 212 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.63 2vv7B1 PRO 213 HA 0.07 -0.00 0.22 -0.51 4.44 4.22 2vv7B1 PRO 213 HB2 -0.10 -0.12 0.03 -0.04 2.28 2.05 2vv7B1 PRO 213 HB3 -0.23 -0.04 0.05 -0.04 2.02 1.75 2vv7B1 PRO 213 HG2 -0.00 0.12 -0.00 -0.04 2.03 2.10 2vv7B1 PRO 213 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 2vv7B1 PRO 213 HD2 0.05 0.11 0.13 -0.04 3.68 3.93 2vv7B1 PRO 213 HD3 0.22 0.25 0.01 -0.04 3.65 4.09 2vv7B1 HIS 214 H 0.00 -0.03 0.19 -0.55 8.41 8.03 2vv7B1 HIS 214 HA -0.05 0.27 0.81 -0.75 4.63 4.90 2vv7B1 HIS 214 HB2 -0.15 -0.08 0.12 -0.04 3.26 3.12 2vv7B1 HIS 214 HB3 -0.15 0.01 0.02 -0.04 3.20 3.03 2vv7B1 HIS 214 HD2 -0.07 -0.00 0.04 -0.04 6.97 6.89 2vv7B1 HIS 214 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2vv7B1 ILE 215 H -0.08 -0.21 0.14 -0.55 8.25 7.55 2vv7B1 ILE 215 HA -0.04 0.33 0.78 -0.75 4.18 4.50 2vv7B1 ILE 215 HB -0.09 -0.05 -0.02 -0.04 1.89 1.70 2vv7B1 ILE 215 HG12 -0.05 0.22 -0.39 -0.04 1.49 1.23 2vv7B1 ILE 215 HG13 -0.09 -0.07 -0.25 -0.04 1.21 0.76 2vv7B1 ILE 215 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 2vv7B1 ILE 215 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.63 2vv7B1 ILE 216 H -0.15 -0.10 0.12 -0.55 8.25 7.57 2vv7B1 ILE 216 HA -0.03 0.12 0.46 -0.75 4.18 3.98 2vv7B1 ILE 216 HB -0.19 -0.03 0.10 -0.04 1.89 1.73 2vv7B1 ILE 216 HG12 -0.03 0.03 -0.29 -0.04 1.49 1.16 2vv7B1 ILE 216 HG13 -0.24 -0.14 -0.01 -0.04 1.21 0.78 2vv7B1 ILE 216 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 2vv7B1 ILE 216 HD13 -0.57 0.01 -0.10 -0.04 0.88 0.18 2vv7B1 GLY 217 H 0.01 0.19 0.32 -0.55 8.43 8.41 2vv7B1 GLY 217 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2vv7B1 GLY 217 HA3 0.01 0.10 0.51 -0.51 4.01 4.11 2vv7B1 ILE 218 H 0.00 0.28 -0.19 -0.55 8.25 7.79 2vv7B1 ILE 218 HA 0.02 0.14 0.81 -0.75 4.18 4.39 2vv7B1 ILE 218 HB -0.01 -0.07 -0.03 -0.04 1.89 1.73 2vv7B1 ILE 218 HG12 -0.01 -0.04 -0.11 -0.04 1.49 1.29 2vv7B1 ILE 218 HG13 -0.01 0.00 -0.54 -0.04 1.21 0.62 2vv7B1 ILE 218 HG23 0.01 0.03 -0.04 -0.04 0.93 0.88 2vv7B1 ILE 218 HD13 -0.03 -0.02 -0.37 -0.04 0.88 0.41 2vv7B1 GLY 219 H -0.01 0.41 0.30 -0.55 8.43 8.58 2vv7B1 GLY 219 HA2 -0.09 0.07 0.65 -0.51 4.01 4.13 2vv7B1 GLY 219 HA3 0.09 0.16 0.90 -0.51 4.01 4.65 2vv7B1 ARG 220 H -0.48 0.49 0.40 -0.55 8.46 8.32 2vv7B1 ARG 220 HA -0.03 0.14 0.54 -0.75 4.34 4.23 2vv7B1 ARG 220 HB2 -0.06 0.09 -0.20 -0.04 1.90 1.69 2vv7B1 ARG 220 HB3 -0.09 -0.11 -0.09 -0.04 1.80 1.47 2vv7B1 ARG 220 HG2 -0.03 0.21 -0.04 -0.04 1.67 1.76 2vv7B1 ARG 220 HG3 -0.02 0.02 0.15 -0.04 1.67 1.78 2vv7B1 ARG 220 HD2 -0.06 -0.09 -0.10 -0.04 3.22 2.93 2vv7B1 ARG 220 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 2vv7B1 ILE 221 H 0.03 0.18 0.18 -0.55 8.25 8.09 2vv7B1 ILE 221 HA 0.01 0.30 1.17 -0.75 4.18 4.91 2vv7B1 ILE 221 HB 0.04 -0.02 0.18 -0.04 1.89 2.04 2vv7B1 ILE 221 HG12 0.20 0.01 -0.02 -0.04 1.49 1.63 2vv7B1 ILE 221 HG13 0.19 -0.08 0.02 -0.04 1.21 1.30 2vv7B1 ILE 221 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 2vv7B1 ILE 221 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 2vv7B1 VAL 222 H -0.02 0.64 0.41 -0.55 8.24 8.72 2vv7B1 VAL 222 HA -0.02 0.15 0.78 -0.75 4.13 4.28 2vv7B1 VAL 222 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 2vv7B1 VAL 222 HG13 -0.04 -0.01 -0.30 -0.04 0.97 0.58 2vv7B1 VAL 222 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 2vv7B1 THR 223 H -0.05 0.18 0.18 -0.55 8.28 8.04 2vv7B1 THR 223 HA -0.17 0.30 1.17 -0.75 4.39 4.93 2vv7B1 THR 223 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 2vv7B1 THR 223 HG23 -0.09 0.05 -0.08 -0.04 1.22 1.06 2vv7B1 GLY 224 H -0.67 0.65 0.35 -0.55 8.43 8.21 2vv7B1 GLY 224 HA2 -0.09 0.27 0.99 -0.51 4.01 4.67 2vv7B1 GLY 224 HA3 -0.57 -0.02 0.29 -0.51 4.01 3.19 2vv7B1 LYS 225 H 0.25 0.65 0.06 -0.55 8.42 8.83 2vv7B1 LYS 225 HA 0.16 0.20 0.87 -0.75 4.32 4.79 2vv7B1 LYS 225 HB2 0.07 -0.09 -0.43 -0.04 1.87 1.38 2vv7B1 LYS 225 HB3 0.15 -0.03 -0.41 -0.04 1.79 1.46 2vv7B1 LYS 225 HG2 0.17 0.18 -0.32 -0.04 1.46 1.45 2vv7B1 LYS 225 HG3 0.11 0.06 -0.29 -0.04 1.46 1.30 2vv7B1 LYS 225 HD2 0.06 -0.13 -0.24 -0.04 1.69 1.34 2vv7B1 LYS 225 HD3 0.09 0.08 -0.30 -0.04 1.68 1.51 2vv7B1 LYS 225 HE2 0.10 0.04 -0.07 -0.04 2.99 3.02 2vv7B1 LYS 225 HE3 0.07 0.08 -0.03 -0.04 2.99 3.08 2vv7B1 ARG 226 H 0.28 0.70 0.18 -0.55 8.46 9.07 2vv7B1 ARG 226 HA 0.42 0.18 0.65 -0.75 4.34 4.83 2vv7B1 ARG 226 HB2 0.12 -0.14 0.07 -0.04 1.90 1.90 2vv7B1 ARG 226 HB3 0.07 -0.08 0.08 -0.04 1.80 1.82 2vv7B1 ARG 226 HG2 -0.01 0.19 0.06 -0.04 1.67 1.87 2vv7B1 ARG 226 HG3 0.22 0.01 -0.08 -0.04 1.67 1.78 2vv7B1 ARG 226 HD2 -0.01 -0.12 -0.04 -0.04 3.22 3.01 2vv7B1 ARG 226 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.13 2vv7B1 ARG 227 H 0.07 0.66 0.33 -0.55 8.46 8.96 2vv7B1 ARG 227 HA 0.02 0.08 0.31 -0.75 4.34 4.00 2vv7B1 ARG 227 HB2 -1.23 0.01 -0.00 -0.04 1.90 0.64 2vv7B1 ARG 227 HB3 -0.37 -0.04 0.19 -0.04 1.80 1.54 2vv7B1 ARG 227 HG2 -0.42 -0.04 -0.12 -0.04 1.67 1.05 2vv7B1 ARG 227 HG3 -0.72 -0.02 0.02 -0.04 1.67 0.91 2vv7B1 ARG 227 HD2 -1.69 0.03 0.01 -0.04 3.22 1.53 2vv7B1 ARG 227 HD3 -0.60 0.01 0.08 -0.04 3.22 2.66 2vv7B1 ASP 228 H -0.03 0.06 -0.28 -0.55 8.40 7.60 2vv7B1 ASP 228 HA -0.05 0.10 0.29 -0.75 4.63 4.21 2vv7B1 ASP 228 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 2vv7B1 ASP 228 HB3 -0.05 0.00 0.07 -0.04 2.70 2.68 2vv7B1 GLY 229 H 0.07 0.60 -0.58 -0.55 8.43 7.98 2vv7B1 GLY 229 HA2 0.08 0.07 0.22 -0.51 4.01 3.87 2vv7B1 GLY 229 HA3 0.04 0.09 0.56 -0.51 4.01 4.19 2vv7B1 THR 230 H 0.06 -0.03 -0.30 -0.55 8.28 7.46 2vv7B1 THR 230 HA 0.06 0.11 0.58 -0.75 4.39 4.38 2vv7B1 THR 230 HB 0.06 0.08 0.06 -0.04 4.32 4.48 2vv7B1 THR 230 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2vv7B1 THR 231 H 0.08 0.11 0.21 -0.55 8.28 8.14 2vv7B1 THR 231 HA 0.13 0.29 1.12 -0.75 4.39 5.18 2vv7B1 THR 231 HB -0.02 0.03 0.10 -0.04 4.32 4.39 2vv7B1 THR 231 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 2vv7B1 PHE 232 H -0.26 0.56 0.31 -0.55 8.34 8.39 2vv7B1 PHE 232 HA 0.00 0.17 0.71 -0.75 4.62 4.74 2vv7B1 PHE 232 HB2 -0.03 0.05 0.06 -0.04 3.15 3.19 2vv7B1 PHE 232 HB3 -0.03 0.06 -0.18 -0.04 3.06 2.87 2vv7B1 PHE 232 HD2 -0.04 0.10 -0.28 -0.04 7.28 7.02 2vv7B1 PHE 232 HE2 -0.15 -0.02 -0.32 -0.04 7.38 6.85 2vv7B1 PHE 232 HZ -1.18 -0.03 -0.21 -0.04 7.32 5.87 2vv7B1 PRO 233 HA -0.03 0.22 0.75 -0.51 4.44 4.86 2vv7B1 PRO 233 HB2 0.05 0.03 -0.01 -0.04 2.28 2.32 2vv7B1 PRO 233 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2vv7B1 PRO 233 HG2 0.10 -0.12 -0.16 -0.04 2.03 1.81 2vv7B1 PRO 233 HG3 0.06 0.15 -0.04 -0.04 2.03 2.16 2vv7B1 PRO 233 HD2 0.17 0.09 0.23 -0.04 3.68 4.13 2vv7B1 PRO 233 HD3 0.07 0.15 0.13 -0.04 3.65 3.96 2vv7B1 MET 234 H -0.01 0.60 0.43 -0.55 8.47 8.94 2vv7B1 MET 234 HA 0.14 0.14 0.86 -0.75 4.52 4.91 2vv7B1 MET 234 HB2 0.13 0.00 -0.16 -0.04 2.15 2.09 2vv7B1 MET 234 HB3 0.22 -0.01 -0.15 -0.04 2.03 2.05 2vv7B1 MET 234 HG2 -0.27 0.06 -0.15 -0.04 2.63 2.22 2vv7B1 MET 234 HG3 -0.04 -0.09 -0.20 -0.04 2.56 2.19 2vv7B1 MET 234 HE3 0.11 -0.01 -0.25 -0.04 2.10 1.91 2vv7B1 HIS 235 H 0.18 0.68 0.35 -0.55 8.41 9.07 2vv7B1 HIS 235 HA 0.04 0.23 1.06 -0.75 4.63 5.20 2vv7B1 HIS 235 HB2 0.03 0.02 0.07 -0.04 3.26 3.36 2vv7B1 HIS 235 HB3 0.05 -0.07 0.15 -0.04 3.20 3.28 2vv7B1 HIS 235 HD2 0.02 -0.03 -0.18 -0.04 6.97 6.74 2vv7B1 HIS 235 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.64 2vv7B1 LEU 236 H -0.42 0.85 0.40 -0.55 8.37 8.64 2vv7B1 LEU 236 HA 0.01 0.30 1.10 -0.75 4.35 5.00 2vv7B1 LEU 236 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 2vv7B1 LEU 236 HB3 -0.12 0.01 0.16 -0.04 1.64 1.65 2vv7B1 LEU 236 HG -0.01 -0.10 -0.37 -0.04 1.64 1.12 2vv7B1 LEU 236 HD13 0.06 0.03 -0.08 -0.04 0.93 0.89 2vv7B1 LEU 236 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2vv7B1 SER 237 H 0.11 0.67 0.39 -0.55 8.46 9.09 2vv7B1 SER 237 HA 0.01 0.00 0.87 -0.75 4.49 4.62 2vv7B1 SER 237 HB2 0.17 0.00 0.09 -0.04 3.95 4.17 2vv7B1 SER 237 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 2vv7B1 ILE 238 H 0.05 0.23 0.17 -0.55 8.25 8.15 2vv7B1 ILE 238 HA 0.17 0.39 1.22 -0.75 4.18 5.21 2vv7B1 ILE 238 HB -0.01 -0.13 -0.10 -0.04 1.89 1.61 2vv7B1 ILE 238 HG12 0.05 0.10 -0.27 -0.04 1.49 1.33 2vv7B1 ILE 238 HG13 0.01 -0.13 -0.54 -0.04 1.21 0.51 2vv7B1 ILE 238 HG23 0.09 0.03 -0.17 -0.04 0.93 0.83 2vv7B1 ILE 238 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2vv7B1 GLY 239 H 0.20 0.70 0.40 -0.55 8.43 9.19 2vv7B1 GLY 239 HA2 0.09 0.17 0.99 -0.51 4.01 4.75 2vv7B1 GLY 239 HA3 0.13 0.07 0.35 -0.51 4.01 4.05 2vv7B1 GLU 240 H 0.09 0.23 0.22 -0.55 8.60 8.60 2vv7B1 GLU 240 HA -0.04 0.25 1.10 -0.75 4.29 4.85 2vv7B1 GLU 240 HB2 0.26 -0.06 -0.02 -0.04 2.09 2.22 2vv7B1 GLU 240 HB3 0.12 0.00 0.11 -0.04 1.99 2.18 2vv7B1 GLU 240 HG2 -0.11 0.07 -0.04 -0.04 2.34 2.22 2vv7B1 GLU 240 HG3 -0.41 0.00 0.04 -0.04 2.34 1.93 2vv7B1 MET 241 H -0.14 0.79 0.41 -0.55 8.47 8.98 2vv7B1 MET 241 HA 0.00 0.16 0.49 -0.75 4.52 4.42 2vv7B1 MET 241 HB2 0.01 -0.01 0.15 -0.04 2.15 2.27 2vv7B1 MET 241 HB3 0.02 0.05 -0.04 -0.04 2.03 2.02 2vv7B1 MET 241 HG2 0.03 -0.02 -0.20 -0.04 2.63 2.40 2vv7B1 MET 241 HG3 0.04 -0.03 -0.26 -0.04 2.56 2.27 2vv7B1 MET 241 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.94 2vv7B1 GLN 242 H 0.01 0.27 0.20 -0.55 8.47 8.41 2vv7B1 GLN 242 HA 0.06 0.39 0.98 -0.75 4.36 5.04 2vv7B1 GLN 242 HB2 0.01 -0.03 0.01 -0.04 2.15 2.10 2vv7B1 GLN 242 HB3 0.02 -0.02 -0.13 -0.04 2.02 1.85 2vv7B1 GLN 242 HG2 -0.01 -0.12 -0.47 -0.04 2.40 1.76 2vv7B1 GLN 242 HG3 -0.00 0.03 -0.14 -0.04 2.39 2.23 2vv7B1 GLN 242 HE21 -0.07 -0.00 -0.06 -0.04 6.97 6.80 2vv7B1 GLN 242 HE22 -0.03 -0.04 -0.20 -0.04 7.69 7.38 2vv7B1 SER 243 H 0.19 0.74 0.24 -0.55 8.46 9.09 2vv7B1 SER 243 HA 0.01 0.12 0.80 -0.75 4.49 4.67 2vv7B1 SER 243 HB2 -0.13 0.03 -0.20 -0.04 3.95 3.61 2vv7B1 SER 243 HB3 -0.19 0.03 -0.02 -0.04 3.93 3.72 2vv7B1 GLY 244 H 0.02 0.19 0.13 -0.55 8.43 8.22 2vv7B1 GLY 244 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2vv7B1 GLY 244 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 2vv7B1 GLY 245 H 0.04 -0.01 -0.50 -0.55 8.43 7.42 2vv7B1 GLY 245 HA2 0.02 -0.01 0.19 -0.51 4.01 3.70 2vv7B1 GLY 245 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 2vv7B1 GLU 246 H 0.10 0.42 -0.38 -0.55 8.60 8.19 2vv7B1 GLU 246 HA -0.05 0.22 0.92 -0.75 4.29 4.63 2vv7B1 GLU 246 HB2 0.13 0.06 0.05 -0.04 2.09 2.29 2vv7B1 GLU 246 HB3 -0.22 -0.00 0.05 -0.04 1.99 1.78 2vv7B1 GLU 246 HG2 0.05 0.12 -0.15 -0.04 2.34 2.31 2vv7B1 GLU 246 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2vv7B1 PRO 247 HA -0.17 0.26 0.76 -0.51 4.44 4.77 2vv7B1 PRO 247 HB2 -0.45 0.01 -0.04 -0.04 2.28 1.77 2vv7B1 PRO 247 HB3 -0.15 0.06 0.10 -0.04 2.02 1.98 2vv7B1 PRO 247 HG2 -0.22 -0.14 0.18 -0.04 2.03 1.81 2vv7B1 PRO 247 HG3 -0.10 0.10 0.12 -0.04 2.03 2.11 2vv7B1 PRO 247 HD2 -0.18 0.03 0.28 -0.04 3.68 3.77 2vv7B1 PRO 247 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 2vv7B1 TYR 248 H -0.16 0.80 0.42 -0.55 8.29 8.80 2vv7B1 TYR 248 HA -0.18 0.18 0.78 -0.75 4.56 4.59 2vv7B1 TYR 248 HB2 -0.10 -0.09 -0.08 -0.04 3.06 2.75 2vv7B1 TYR 248 HB3 -0.06 0.03 0.01 -0.04 2.98 2.92 2vv7B1 TYR 248 HD2 -0.04 0.02 -0.27 -0.04 7.15 6.82 2vv7B1 TYR 248 HE2 -0.01 0.08 -0.06 -0.04 6.85 6.82 2vv7B1 PHE 249 H 0.19 0.63 0.30 -0.55 8.34 8.91 2vv7B1 PHE 249 HA 0.07 0.30 1.19 -0.75 4.62 5.43 2vv7B1 PHE 249 HB2 0.04 -0.07 0.06 -0.04 3.15 3.14 2vv7B1 PHE 249 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 2vv7B1 PHE 249 HD2 -0.01 0.07 -0.20 -0.04 7.28 7.11 2vv7B1 PHE 249 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 2vv7B1 PHE 249 HZ 0.20 0.04 -0.09 -0.04 7.32 7.44 2vv7B1 THR 250 H 0.19 0.62 0.25 -0.55 8.28 8.79 2vv7B1 THR 250 HA 0.02 0.23 0.98 -0.75 4.39 4.86 2vv7B1 THR 250 HB 0.07 0.04 -0.03 -0.04 4.32 4.36 2vv7B1 THR 250 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.05 2vv7B1 GLY 251 H -0.08 0.92 0.46 -0.55 8.43 9.18 2vv7B1 GLY 251 HA2 0.14 0.26 1.16 -0.51 4.01 5.06 2vv7B1 GLY 251 HA3 0.03 -0.04 0.36 -0.51 4.01 3.85 2vv7B1 PHE 252 H 0.30 0.76 0.45 -0.55 8.34 9.29 2vv7B1 PHE 252 HA 0.04 0.32 1.16 -0.75 4.62 5.40 2vv7B1 PHE 252 HB2 0.06 -0.11 0.13 -0.04 3.15 3.19 2vv7B1 PHE 252 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 2vv7B1 PHE 252 HD2 0.03 0.15 -0.23 -0.04 7.28 7.19 2vv7B1 PHE 252 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 2vv7B1 PHE 252 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.16 2vv7B1 VAL 253 H 0.14 0.73 0.27 -0.55 8.24 8.83 2vv7B1 VAL 253 HA 0.16 0.33 1.01 -0.75 4.13 4.87 2vv7B1 VAL 253 HB 0.19 -0.11 0.02 -0.04 2.12 2.18 2vv7B1 VAL 253 HG13 0.26 -0.01 -0.29 -0.04 0.97 0.89 2vv7B1 VAL 253 HG23 0.22 0.00 -0.28 -0.04 0.95 0.85 2vv7B1 ARG 254 H 0.17 0.88 0.36 -0.55 8.46 9.33 2vv7B1 ARG 254 HA 0.09 0.10 1.08 -0.75 4.34 4.86 2vv7B1 ARG 254 HB2 0.13 0.01 0.01 -0.04 1.90 2.01 2vv7B1 ARG 254 HB3 0.15 -0.09 0.17 -0.04 1.80 2.00 2vv7B1 ARG 254 HG2 0.05 0.15 -0.15 -0.04 1.67 1.69 2vv7B1 ARG 254 HG3 0.05 -0.06 0.04 -0.04 1.67 1.67 2vv7B1 ARG 254 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2vv7B1 ARG 254 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2vv7B1 ASP 255 H 0.04 0.13 0.13 -0.55 8.40 8.16 2vv7B1 ASP 255 HA 0.18 0.14 0.71 -0.75 4.63 4.91 2vv7B1 ASP 255 HB2 -0.10 -0.02 0.11 -0.04 2.71 2.65 2vv7B1 ASP 255 HB3 -0.04 -0.01 0.18 -0.04 2.70 2.80 2vv7B1 LEU 256 H 0.15 0.67 0.26 -0.55 8.37 8.90 2vv7B1 LEU 256 HA 0.05 0.15 0.65 -0.75 4.35 4.45 2vv7B1 LEU 256 HB2 0.08 -0.04 -0.22 -0.04 1.64 1.42 2vv7B1 LEU 256 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 2vv7B1 LEU 256 HG 0.11 -0.04 -0.15 -0.04 1.64 1.52 2vv7B1 LEU 256 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 2vv7B1 LEU 256 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 2vv7B1 THR 257 H 0.06 -0.06 -0.33 -0.55 8.28 7.40 2vv7B1 THR 257 HA 0.05 -0.06 0.11 -0.75 4.39 3.73 2vv7B1 THR 257 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 2vv7B1 THR 257 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21