============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 1 1.040 -12.383 15.691 15.230 -99.200 -91.000 TRP6 1 1.020 -11.509 15.051 17.368 -99.200 -91.000 PHE 15 1.000 -1.967 -4.260 -0.070 -99.200 -91.000 HIS 37 0.900 -1.552 1.837 -1.005 -99.200 -91.000 HIS 45 0.900 -2.726 12.022 -0.064 -99.200 -91.000 TYR 46 0.840 -7.098 18.779 -6.673 -99.200 -91.000 TYR 50 0.840 -2.812 2.706 -12.012 -99.200 -91.000 HIS 53 0.900 0.071 2.589 -5.568 -99.200 -91.000 TYR 60 0.840 5.473 1.140 1.256 -99.200 -91.000 PHE 66 1.000 8.308 8.455 5.110 -99.200 -91.000 TYR 80 0.840 2.974 -8.891 -0.654 -99.200 -91.000 HIS 92 0.900 -4.147 -1.238 -13.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ny9A8 TRP 160 H -0.05 -0.31 0.21 -0.55 7.97 7.27 1ny9A8 TRP 160 HA 0.00 0.02 0.13 -0.75 4.62 4.02 1ny9A8 TRP 160 HB2 0.00 -0.09 -0.05 -0.04 3.23 3.05 1ny9A8 TRP 160 HB3 0.00 0.03 -0.01 -0.04 3.23 3.21 1ny9A8 TRP 160 HD1 0.00 0.02 0.02 -0.04 7.22 7.23 1ny9A8 TRP 160 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1ny9A8 TRP 160 HE3 0.00 -0.05 0.01 -0.04 7.59 7.51 1ny9A8 TRP 160 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1ny9A8 TRP 160 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 1ny9A8 TRP 160 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1ny9A8 GLN 161 H 0.08 -0.13 0.08 -0.55 8.47 7.95 1ny9A8 GLN 161 HA 0.06 -0.00 0.36 -0.75 4.36 4.02 1ny9A8 GLN 161 HB2 0.04 -0.04 -0.13 -0.04 2.15 1.97 1ny9A8 GLN 161 HB3 0.07 0.22 0.12 -0.04 2.02 2.39 1ny9A8 GLN 161 HG2 0.05 0.00 0.02 -0.04 2.40 2.42 1ny9A8 GLN 161 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 1ny9A8 GLN 161 HE21 0.04 0.03 0.03 -0.04 6.97 7.02 1ny9A8 GLN 161 HE22 0.02 0.02 -0.01 -0.04 7.69 7.69 1ny9A8 ARG 162 H 0.14 0.00 -0.04 -0.55 8.46 8.01 1ny9A8 ARG 162 HA 0.09 0.15 0.35 -0.75 4.34 4.18 1ny9A8 ARG 162 HB2 0.09 -0.10 0.13 -0.04 1.90 1.97 1ny9A8 ARG 162 HB3 0.07 0.05 -0.00 -0.04 1.80 1.87 1ny9A8 ARG 162 HG2 0.09 0.09 -0.01 -0.04 1.67 1.80 1ny9A8 ARG 162 HG3 0.23 -0.08 -0.02 -0.04 1.67 1.76 1ny9A8 ARG 162 HD2 0.14 -0.03 0.03 -0.04 3.22 3.32 1ny9A8 ARG 162 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 1ny9A8 ILE 163 H 0.05 0.22 0.14 -0.55 8.25 8.11 1ny9A8 ILE 163 HA 0.05 0.09 0.50 -0.75 4.18 4.06 1ny9A8 ILE 163 HB 0.05 0.00 0.21 -0.04 1.89 2.11 1ny9A8 ILE 163 HG12 0.04 -0.04 0.16 -0.04 1.49 1.61 1ny9A8 ILE 163 HG13 0.03 0.07 0.09 -0.04 1.21 1.36 1ny9A8 ILE 163 HG23 0.05 0.01 0.09 -0.04 0.93 1.04 1ny9A8 ILE 163 HD13 0.04 0.04 -0.04 -0.04 0.88 0.89 1ny9A8 GLN 164 H 0.06 0.50 -0.62 -0.55 8.47 7.86 1ny9A8 GLN 164 HA 0.06 0.24 0.85 -0.75 4.36 4.75 1ny9A8 GLN 164 HB2 0.05 -0.05 0.03 -0.04 2.15 2.15 1ny9A8 GLN 164 HB3 0.05 0.06 -0.02 -0.04 2.02 2.06 1ny9A8 GLN 164 HG2 0.05 0.09 -0.12 -0.04 2.40 2.38 1ny9A8 GLN 164 HG3 0.05 -0.14 -0.45 -0.04 2.39 1.80 1ny9A8 GLN 164 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1ny9A8 GLN 164 HE22 0.02 0.04 -0.03 -0.04 7.69 7.67 1ny9A8 ASP 165 H 0.05 0.18 0.13 -0.55 8.40 8.22 1ny9A8 ASP 165 HA 0.04 0.10 0.39 -0.75 4.63 4.42 1ny9A8 ASP 165 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 1ny9A8 ASP 165 HB3 0.04 0.07 0.04 -0.04 2.70 2.80 1ny9A8 GLU 166 H 0.05 0.12 -0.22 -0.55 8.60 8.01 1ny9A8 GLU 166 HA 0.04 0.10 0.35 -0.75 4.29 4.03 1ny9A8 GLU 166 HB2 0.05 0.03 -0.04 -0.04 2.09 2.08 1ny9A8 GLU 166 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 1ny9A8 GLU 166 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1ny9A8 GLU 166 HG3 0.04 -0.04 0.05 -0.04 2.34 2.35 1ny9A8 ALA 167 H 0.06 0.10 -0.44 -0.55 8.40 7.58 1ny9A8 ALA 167 HA 0.12 0.07 0.40 -0.75 4.34 4.17 1ny9A8 ALA 167 HB3 0.10 0.05 0.05 -0.04 1.41 1.57 1ny9A8 ASP 168 H 0.07 0.63 -0.17 -0.55 8.40 8.38 1ny9A8 ASP 168 HA 0.08 -0.01 0.40 -0.75 4.63 4.35 1ny9A8 ASP 168 HB2 0.05 0.07 0.17 -0.04 2.71 2.96 1ny9A8 ASP 168 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 1ny9A8 GLU 169 H 0.06 0.50 -0.37 -0.55 8.60 8.24 1ny9A8 GLU 169 HA 0.04 -0.00 0.38 -0.75 4.29 3.95 1ny9A8 GLU 169 HB2 0.04 0.24 0.17 -0.04 2.09 2.50 1ny9A8 GLU 169 HB3 0.03 -0.05 0.00 -0.04 1.99 1.94 1ny9A8 GLU 169 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 1ny9A8 GLU 169 HG3 0.04 0.12 0.05 -0.04 2.34 2.50 1ny9A8 LEU 170 H 0.09 0.39 -0.47 -0.55 8.37 7.84 1ny9A8 LEU 170 HA 0.05 0.04 0.45 -0.75 4.35 4.14 1ny9A8 LEU 170 HB2 0.18 0.18 0.22 -0.04 1.64 2.18 1ny9A8 LEU 170 HB3 0.32 -0.05 -0.02 -0.04 1.64 1.86 1ny9A8 LEU 170 HG 0.08 0.00 -0.01 -0.04 1.64 1.67 1ny9A8 LEU 170 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.03 1ny9A8 LEU 170 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1ny9A8 THR 171 H 0.14 0.42 -0.11 -0.55 8.28 8.18 1ny9A8 THR 171 HA 0.21 -0.01 0.37 -0.75 4.39 4.21 1ny9A8 THR 171 HB 0.09 0.21 0.25 -0.04 4.32 4.83 1ny9A8 THR 171 HG23 0.06 -0.00 -0.09 -0.04 1.22 1.15 1ny9A8 ARG 172 H 0.07 0.49 -0.16 -0.55 8.46 8.31 1ny9A8 ARG 172 HA 0.04 0.00 0.39 -0.75 4.34 4.01 1ny9A8 ARG 172 HB2 0.03 0.01 0.11 -0.04 1.90 2.02 1ny9A8 ARG 172 HB3 0.03 0.13 0.06 -0.04 1.80 1.97 1ny9A8 ARG 172 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1ny9A8 ARG 172 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1ny9A8 ARG 172 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1ny9A8 ARG 172 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1ny9A8 ARG 173 H 0.05 0.29 -0.60 -0.55 8.46 7.64 1ny9A8 ARG 173 HA -0.03 0.01 0.50 -0.75 4.34 4.07 1ny9A8 ARG 173 HB2 -0.02 0.17 0.19 -0.04 1.90 2.20 1ny9A8 ARG 173 HB3 -0.11 0.06 0.22 -0.04 1.80 1.92 1ny9A8 ARG 173 HG2 -0.07 -0.03 0.05 -0.04 1.67 1.58 1ny9A8 ARG 173 HG3 -0.07 -0.02 0.00 -0.04 1.67 1.54 1ny9A8 ARG 173 HD2 -0.28 -0.02 -0.04 -0.04 3.22 2.84 1ny9A8 ARG 173 HD3 -0.30 -0.00 -0.31 -0.04 3.22 2.57 1ny9A8 PHE 174 H 0.14 1.04 0.14 -0.55 8.34 9.11 1ny9A8 PHE 174 HA 0.03 -0.01 0.44 -0.75 4.62 4.33 1ny9A8 PHE 174 HB2 0.03 0.08 0.16 -0.04 3.15 3.38 1ny9A8 PHE 174 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.96 1ny9A8 PHE 174 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.28 1ny9A8 PHE 174 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 1ny9A8 PHE 174 HZ 0.05 -0.01 -0.27 -0.04 7.32 7.06 1ny9A8 VAL 175 H 0.13 1.05 0.02 -0.55 8.24 8.89 1ny9A8 VAL 175 HA -0.04 -0.04 0.41 -0.75 4.13 3.71 1ny9A8 VAL 175 HB 0.03 0.09 0.13 -0.04 2.12 2.33 1ny9A8 VAL 175 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1ny9A8 VAL 175 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1ny9A8 ALA 176 H 0.01 0.55 -0.40 -0.55 8.40 8.01 1ny9A8 ALA 176 HA -0.01 -0.03 0.39 -0.75 4.34 3.93 1ny9A8 ALA 176 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 1ny9A8 LEU 177 H -0.02 0.39 -0.48 -0.55 8.37 7.72 1ny9A8 LEU 177 HA -0.01 -0.04 0.44 -0.75 4.35 3.99 1ny9A8 LEU 177 HB2 0.02 0.17 0.15 -0.04 1.64 1.94 1ny9A8 LEU 177 HB3 0.08 -0.14 0.01 -0.04 1.64 1.54 1ny9A8 LEU 177 HG -0.04 0.41 0.27 -0.04 1.64 2.23 1ny9A8 LEU 177 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.79 1ny9A8 LEU 177 HD23 -0.03 -0.05 -0.08 -0.04 0.89 0.69 1ny9A8 MET 178 H -0.14 0.47 -0.09 -0.55 8.47 8.16 1ny9A8 MET 178 HA -0.22 -0.03 0.39 -0.75 4.52 3.91 1ny9A8 MET 178 HB2 -0.14 0.16 0.16 -0.04 2.15 2.28 1ny9A8 MET 178 HB3 -0.17 -0.02 0.01 -0.04 2.03 1.80 1ny9A8 MET 178 HG2 -1.12 -0.05 -0.01 -0.04 2.63 1.42 1ny9A8 MET 178 HG3 -0.40 0.07 -0.01 -0.04 2.56 2.17 1ny9A8 MET 178 HE3 -0.08 0.00 -0.07 -0.04 2.10 1.91 1ny9A8 ASP 179 H -0.06 0.60 -0.25 -0.55 8.40 8.14 1ny9A8 ASP 179 HA -0.03 -0.02 0.34 -0.75 4.63 4.17 1ny9A8 ASP 179 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1ny9A8 ASP 179 HB3 -0.02 0.20 0.16 -0.04 2.70 3.00 1ny9A8 ALA 180 H -0.02 0.39 -0.30 -0.55 8.40 7.93 1ny9A8 ALA 180 HA -0.00 0.04 0.50 -0.75 4.34 4.12 1ny9A8 ALA 180 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1ny9A8 GLY 181 H -0.02 0.34 -0.47 -0.55 8.43 7.73 1ny9A8 GLY 181 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1ny9A8 GLY 181 HA3 0.02 -0.01 0.41 -0.51 4.01 3.92 1ny9A8 GLU 182 H 0.04 0.22 -0.19 -0.55 8.60 8.13 1ny9A8 GLU 182 HA 0.05 0.12 0.37 -0.75 4.29 4.08 1ny9A8 GLU 182 HB2 0.08 -0.05 -0.08 -0.04 2.09 2.00 1ny9A8 GLU 182 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1ny9A8 GLU 182 HG2 0.05 -0.10 -0.01 -0.04 2.34 2.25 1ny9A8 GLU 182 HG3 0.03 0.15 0.08 -0.04 2.34 2.56 1ny9A8 PRO 183 HA 0.07 0.15 0.48 -0.51 4.44 4.64 1ny9A8 PRO 183 HB2 0.02 -0.09 -0.02 -0.04 2.28 2.14 1ny9A8 PRO 183 HB3 0.03 0.13 0.09 -0.04 2.02 2.22 1ny9A8 PRO 183 HG2 0.03 -0.11 0.06 -0.04 2.03 1.97 1ny9A8 PRO 183 HG3 0.02 0.10 0.06 -0.04 2.03 2.18 1ny9A8 PRO 183 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1ny9A8 PRO 183 HD3 0.04 0.25 0.20 -0.04 3.65 4.09 1ny9A8 ALA 184 H 0.04 0.27 0.15 -0.55 8.40 8.31 1ny9A8 ALA 184 HA 0.12 0.07 0.27 -0.75 4.34 4.04 1ny9A8 ALA 184 HB3 -0.49 0.03 -0.01 -0.04 1.41 0.91 1ny9A8 ASP 185 H -0.00 -0.05 -1.05 -0.55 8.40 6.75 1ny9A8 ASP 185 HA -0.01 0.14 0.52 -0.75 4.63 4.52 1ny9A8 ASP 185 HB2 -0.03 -0.00 -0.01 -0.04 2.71 2.62 1ny9A8 ASP 185 HB3 -0.01 -0.00 -0.04 -0.04 2.70 2.61 1ny9A8 SER 186 H 0.05 0.50 -0.57 -0.55 8.46 7.90 1ny9A8 SER 186 HA 0.02 0.06 0.52 -0.75 4.49 4.34 1ny9A8 SER 186 HB2 0.05 0.08 0.13 -0.04 3.95 4.16 1ny9A8 SER 186 HB3 0.08 0.19 0.12 -0.04 3.93 4.27 1ny9A8 GLU 187 H 0.02 0.23 0.22 -0.55 8.60 8.52 1ny9A8 GLU 187 HA 0.02 0.10 0.33 -0.75 4.29 4.00 1ny9A8 GLU 187 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1ny9A8 GLU 187 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 1ny9A8 GLU 187 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 1ny9A8 GLU 187 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1ny9A8 GLY 188 H 0.02 0.06 -0.32 -0.55 8.43 7.64 1ny9A8 GLY 188 HA2 0.00 0.10 0.38 -0.51 4.01 3.98 1ny9A8 GLY 188 HA3 0.00 0.07 0.25 -0.51 4.01 3.81 1ny9A8 ALA 189 H 0.04 -0.00 -0.27 -0.55 8.40 7.61 1ny9A8 ALA 189 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1ny9A8 ALA 189 HB3 0.17 0.02 0.05 -0.04 1.41 1.61 1ny9A8 MET 190 H 0.07 1.27 -0.01 -0.55 8.47 9.25 1ny9A8 MET 190 HA 0.13 0.04 0.41 -0.75 4.52 4.34 1ny9A8 MET 190 HB2 0.05 -0.02 -0.09 -0.04 2.15 2.04 1ny9A8 MET 190 HB3 0.08 -0.02 -0.05 -0.04 2.03 1.99 1ny9A8 MET 190 HG2 0.05 0.15 -0.07 -0.04 2.63 2.71 1ny9A8 MET 190 HG3 0.02 0.11 -0.48 -0.04 2.56 2.16 1ny9A8 MET 190 HE3 -0.04 0.07 -0.24 -0.04 2.10 1.85 1ny9A8 ASP 191 H 0.05 0.77 -0.29 -0.55 8.40 8.39 1ny9A8 ASP 191 HA 0.09 -0.03 0.38 -0.75 4.63 4.31 1ny9A8 ASP 191 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 1ny9A8 ASP 191 HB3 0.01 0.08 0.22 -0.04 2.70 2.98 1ny9A8 ALA 192 H -0.00 0.41 -0.57 -0.55 8.40 7.69 1ny9A8 ALA 192 HA -0.06 -0.05 0.44 -0.75 4.34 3.91 1ny9A8 ALA 192 HB3 -0.50 0.03 0.16 -0.04 1.41 1.06 1ny9A8 ALA 193 H 0.18 0.57 -0.11 -0.55 8.40 8.50 1ny9A8 ALA 193 HA 0.49 -0.08 0.38 -0.75 4.34 4.37 1ny9A8 ALA 193 HB3 0.22 0.02 0.11 -0.04 1.41 1.72 1ny9A8 GLU 194 H 0.17 0.65 -0.23 -0.55 8.60 8.64 1ny9A8 GLU 194 HA 0.13 -0.05 0.36 -0.75 4.29 3.98 1ny9A8 GLU 194 HB2 0.14 -0.01 0.12 -0.04 2.09 2.30 1ny9A8 GLU 194 HB3 0.08 0.16 0.16 -0.04 1.99 2.36 1ny9A8 GLU 194 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 1ny9A8 GLU 194 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.22 1ny9A8 ASP 195 H 0.09 0.63 -0.13 -0.55 8.40 8.45 1ny9A8 ASP 195 HA 0.03 -0.03 0.41 -0.75 4.63 4.29 1ny9A8 ASP 195 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 1ny9A8 ASP 195 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 1ny9A8 HIS 196 H 0.26 1.02 -0.04 -0.55 8.41 9.10 1ny9A8 HIS 196 HA 0.10 -0.06 0.35 -0.75 4.63 4.26 1ny9A8 HIS 196 HB2 0.41 0.02 0.06 -0.04 3.26 3.72 1ny9A8 HIS 196 HB3 0.25 0.11 0.20 -0.04 3.20 3.71 1ny9A8 HIS 196 HD2 0.15 -0.01 0.00 -0.04 6.97 7.06 1ny9A8 HIS 196 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.56 1ny9A8 ARG 197 H 0.12 0.73 -0.06 -0.55 8.46 8.70 1ny9A8 ARG 197 HA -0.47 -0.09 0.36 -0.75 4.34 3.39 1ny9A8 ARG 197 HB2 0.02 0.01 0.08 -0.04 1.90 1.96 1ny9A8 ARG 197 HB3 -0.10 0.14 0.08 -0.04 1.80 1.88 1ny9A8 ARG 197 HG2 -0.26 -0.02 -0.10 -0.04 1.67 1.25 1ny9A8 ARG 197 HG3 -0.30 -0.09 -0.10 -0.04 1.67 1.14 1ny9A8 ARG 197 HD2 -0.67 -0.04 -0.09 -0.04 3.22 2.38 1ny9A8 ARG 197 HD3 -0.45 0.06 -0.07 -0.04 3.22 2.72 1ny9A8 GLN 198 H -0.05 0.63 -0.23 -0.55 8.47 8.27 1ny9A8 GLN 198 HA -0.09 -0.02 0.39 -0.75 4.36 3.87 1ny9A8 GLN 198 HB2 -0.03 0.10 0.12 -0.04 2.15 2.30 1ny9A8 GLN 198 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1ny9A8 GLN 198 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.28 1ny9A8 GLN 198 HG3 -0.04 -0.03 -0.06 -0.04 2.39 2.22 1ny9A8 GLN 198 HE21 -0.05 0.00 -0.00 -0.04 6.97 6.88 1ny9A8 GLN 198 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 1ny9A8 GLY 199 H -0.06 0.71 -0.10 -0.55 8.43 8.44 1ny9A8 GLY 199 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.87 1ny9A8 GLY 199 HA3 -0.04 0.00 0.29 -0.51 4.01 3.76 1ny9A8 ILE 200 H -0.24 0.49 -0.19 -0.55 8.25 7.76 1ny9A8 ILE 200 HA -0.23 -0.01 0.43 -0.75 4.18 3.62 1ny9A8 ILE 200 HB -0.37 0.08 0.16 -0.04 1.89 1.72 1ny9A8 ILE 200 HG12 -0.40 -0.06 -0.00 -0.04 1.49 0.98 1ny9A8 ILE 200 HG13 -0.56 0.25 0.05 -0.04 1.21 0.92 1ny9A8 ILE 200 HG23 -0.59 -0.02 -0.13 -0.04 0.93 0.15 1ny9A8 ILE 200 HD13 -0.73 -0.03 -0.08 -0.04 0.88 -0.00 1ny9A8 ALA 201 H -0.19 0.59 0.00 -0.55 8.40 8.26 1ny9A8 ALA 201 HA -0.05 -0.09 0.13 -0.75 4.34 3.57 1ny9A8 ALA 201 HB3 -0.10 0.00 0.06 -0.04 1.41 1.32 1ny9A8 ARG 202 H -0.06 0.42 -0.48 -0.55 8.46 7.79 1ny9A8 ARG 202 HA -0.04 -0.01 0.36 -0.75 4.34 3.91 1ny9A8 ARG 202 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1ny9A8 ARG 202 HB3 -0.01 0.06 0.17 -0.04 1.80 1.97 1ny9A8 ARG 202 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.50 1ny9A8 ARG 202 HG3 -0.00 -0.01 -0.23 -0.04 1.67 1.39 1ny9A8 ARG 202 HD2 -0.03 0.08 0.11 -0.04 3.22 3.34 1ny9A8 ARG 202 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1ny9A8 ASN 203 H 0.05 0.38 -0.11 -0.55 8.53 8.31 1ny9A8 ASN 203 HA 0.03 0.01 0.57 -0.75 4.76 4.61 1ny9A8 ASN 203 HB2 0.08 -0.03 0.15 -0.04 2.88 3.04 1ny9A8 ASN 203 HB3 0.30 0.01 0.15 -0.04 2.79 3.21 1ny9A8 ASN 203 HD21 0.10 0.00 0.04 -0.04 7.03 7.13 1ny9A8 ASN 203 HD22 0.00 -0.08 0.02 -0.04 7.74 7.65 1ny9A8 HIS 204 H 0.30 0.74 0.05 -0.55 8.41 8.96 1ny9A8 HIS 204 HA 0.02 -0.00 0.56 -0.75 4.63 4.45 1ny9A8 HIS 204 HB2 -0.03 0.05 -0.17 -0.04 3.26 3.07 1ny9A8 HIS 204 HB3 0.01 -0.11 0.02 -0.04 3.20 3.08 1ny9A8 HIS 204 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1ny9A8 HIS 204 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1ny9A8 TYR 205 H 0.17 0.03 0.14 -0.55 8.29 8.08 1ny9A8 TYR 205 HA 0.00 0.10 0.37 -0.75 4.56 4.28 1ny9A8 TYR 205 HB2 -0.01 -0.02 0.17 -0.04 3.06 3.16 1ny9A8 TYR 205 HB3 0.01 -0.06 0.11 -0.04 2.98 2.99 1ny9A8 TYR 205 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.98 1ny9A8 TYR 205 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1ny9A8 ASP 206 H 0.19 0.07 -0.13 -0.55 8.40 7.98 1ny9A8 ASP 206 HA 0.00 0.21 0.49 -0.75 4.63 4.58 1ny9A8 ASP 206 HB2 0.05 -0.07 -0.01 -0.04 2.71 2.64 1ny9A8 ASP 206 HB3 0.16 0.19 -0.17 -0.04 2.70 2.83 1ny9A8 CYS 207 H -0.05 0.27 0.05 -0.55 8.50 8.23 1ny9A8 CYS 207 HA -0.05 0.04 0.69 -0.75 4.58 4.51 1ny9A8 CYS 207 HB2 -0.14 0.09 -0.21 -0.04 2.97 2.67 1ny9A8 CYS 207 HB3 -0.16 0.02 -0.00 -0.04 2.97 2.78 1ny9A8 GLY 208 H -0.04 0.09 0.13 -0.55 8.43 8.06 1ny9A8 GLY 208 HA2 -0.14 0.30 0.77 -0.51 4.01 4.43 1ny9A8 GLY 208 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 1ny9A8 TYR 209 H -0.04 0.29 0.14 -0.55 8.29 8.13 1ny9A8 TYR 209 HA 0.08 0.12 0.33 -0.75 4.56 4.34 1ny9A8 TYR 209 HB2 0.01 -0.01 0.08 -0.04 3.06 3.11 1ny9A8 TYR 209 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 1ny9A8 TYR 209 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 1ny9A8 TYR 209 HE2 -0.14 0.03 -0.07 -0.04 6.85 6.63 1ny9A8 GLU 210 H 0.11 0.05 -0.42 -0.55 8.60 7.80 1ny9A8 GLU 210 HA 0.06 0.13 0.40 -0.75 4.29 4.13 1ny9A8 GLU 210 HB2 0.04 -0.07 0.05 -0.04 2.09 2.07 1ny9A8 GLU 210 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1ny9A8 GLU 210 HG2 0.08 -0.09 0.04 -0.04 2.34 2.33 1ny9A8 GLU 210 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 1ny9A8 MET 211 H 0.03 0.06 -0.14 -0.55 8.47 7.86 1ny9A8 MET 211 HA 0.01 0.06 0.40 -0.75 4.52 4.23 1ny9A8 MET 211 HB2 -0.01 -0.10 0.18 -0.04 2.15 2.18 1ny9A8 MET 211 HB3 -0.04 0.09 0.07 -0.04 2.03 2.11 1ny9A8 MET 211 HG2 -0.03 0.08 0.05 -0.04 2.63 2.69 1ny9A8 MET 211 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 1ny9A8 MET 211 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1ny9A8 HIS 212 H 0.09 0.45 -0.49 -0.55 8.41 7.92 1ny9A8 HIS 212 HA -0.06 0.02 0.37 -0.75 4.63 4.20 1ny9A8 HIS 212 HB2 -0.05 0.02 0.00 -0.04 3.26 3.20 1ny9A8 HIS 212 HB3 0.06 0.19 0.09 -0.04 3.20 3.50 1ny9A8 HIS 212 HD2 -0.03 -0.10 0.09 -0.04 6.97 6.89 1ny9A8 HIS 212 HE1 0.24 0.08 0.02 -0.04 7.75 8.04 1ny9A8 THR 213 H 0.09 0.44 -0.24 -0.55 8.28 8.01 1ny9A8 THR 213 HA -0.05 -0.01 0.38 -0.75 4.39 3.95 1ny9A8 THR 213 HB 0.01 0.15 0.13 -0.04 4.32 4.57 1ny9A8 THR 213 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1ny9A8 CYS 214 H 0.02 0.38 -0.41 -0.55 8.50 7.94 1ny9A8 CYS 214 HA -0.01 0.01 0.39 -0.75 4.58 4.21 1ny9A8 CYS 214 HB2 -0.00 -0.01 0.12 -0.04 2.97 3.04 1ny9A8 CYS 214 HB3 -0.01 0.19 0.14 -0.04 2.97 3.24 1ny9A8 LEU 215 H 0.00 0.43 -0.27 -0.55 8.37 7.99 1ny9A8 LEU 215 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 1ny9A8 LEU 215 HB2 0.03 0.22 0.15 -0.04 1.64 2.00 1ny9A8 LEU 215 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.43 1ny9A8 LEU 215 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 1ny9A8 LEU 215 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1ny9A8 LEU 215 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1ny9A8 GLY 216 H -0.08 0.37 -0.31 -0.55 8.43 7.86 1ny9A8 GLY 216 HA2 -0.22 -0.02 0.32 -0.51 4.01 3.57 1ny9A8 GLY 216 HA3 -0.10 0.10 0.30 -0.51 4.01 3.80 1ny9A8 GLU 217 H -0.02 0.39 -0.50 -0.55 8.60 7.93 1ny9A8 GLU 217 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1ny9A8 GLU 217 HB2 -0.01 0.21 0.21 -0.04 2.09 2.45 1ny9A8 GLU 217 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1ny9A8 GLU 217 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1ny9A8 GLU 217 HG3 -0.01 0.14 0.11 -0.04 2.34 2.54 1ny9A8 MET 218 H 0.01 0.38 -0.01 -0.55 8.47 8.30 1ny9A8 MET 218 HA 0.03 -0.08 0.44 -0.75 4.52 4.16 1ny9A8 MET 218 HB2 -0.03 0.15 0.13 -0.04 2.15 2.36 1ny9A8 MET 218 HB3 -0.22 -0.09 0.11 -0.04 2.03 1.78 1ny9A8 MET 218 HG2 -0.16 -0.04 0.05 -0.04 2.63 2.43 1ny9A8 MET 218 HG3 -0.14 0.11 0.11 -0.04 2.56 2.60 1ny9A8 MET 218 HE3 -0.18 0.01 -0.01 -0.04 2.10 1.88 1ny9A8 TYR 219 H 0.30 0.53 -0.47 -0.55 8.29 8.10 1ny9A8 TYR 219 HA 0.04 -0.06 0.33 -0.75 4.56 4.12 1ny9A8 TYR 219 HB2 -0.01 0.20 0.11 -0.04 3.06 3.31 1ny9A8 TYR 219 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.92 1ny9A8 TYR 219 HD2 -0.02 0.10 0.01 -0.04 7.15 7.20 1ny9A8 TYR 219 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 1ny9A8 VAL 220 H 0.11 0.35 -0.74 -0.55 8.24 7.40 1ny9A8 VAL 220 HA 0.05 0.06 0.64 -0.75 4.13 4.12 1ny9A8 VAL 220 HB 0.04 -0.05 -0.00 -0.04 2.12 2.07 1ny9A8 VAL 220 HG13 0.07 0.01 -0.26 -0.04 0.97 0.75 1ny9A8 VAL 220 HG23 0.04 0.06 0.03 -0.04 0.95 1.04 1ny9A8 SER 221 H 0.05 1.20 0.42 -0.55 8.46 9.58 1ny9A8 SER 221 HA 0.03 0.09 0.52 -0.75 4.49 4.37 1ny9A8 SER 221 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 1ny9A8 SER 221 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1ny9A8 ASP 222 H 0.07 0.24 -0.25 -0.55 8.40 7.91 1ny9A8 ASP 222 HA 0.08 0.22 0.91 -0.75 4.63 5.08 1ny9A8 ASP 222 HB2 0.15 0.01 0.31 -0.04 2.71 3.14 1ny9A8 ASP 222 HB3 0.24 -0.08 0.16 -0.04 2.70 2.97 1ny9A8 GLU 223 H 0.05 0.32 -0.02 -0.55 8.60 8.40 1ny9A8 GLU 223 HA 0.03 0.05 0.27 -0.75 4.29 3.89 1ny9A8 GLU 223 HB2 0.02 0.03 -0.04 -0.04 2.09 2.06 1ny9A8 GLU 223 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1ny9A8 GLU 223 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1ny9A8 GLU 223 HG3 0.03 0.07 0.02 -0.04 2.34 2.42 1ny9A8 ARG 224 H 0.09 -0.05 -0.90 -0.55 8.46 7.04 1ny9A8 ARG 224 HA -0.04 0.10 0.41 -0.75 4.34 4.06 1ny9A8 ARG 224 HB2 0.14 -0.06 0.08 -0.04 1.90 2.01 1ny9A8 ARG 224 HB3 -0.12 0.05 0.01 -0.04 1.80 1.69 1ny9A8 ARG 224 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 1ny9A8 ARG 224 HG3 0.06 -0.09 -0.01 -0.04 1.67 1.59 1ny9A8 ARG 224 HD2 0.11 -0.00 0.01 -0.04 3.22 3.30 1ny9A8 ARG 224 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1ny9A8 PHE 225 H 0.34 0.19 0.04 -0.55 8.34 8.36 1ny9A8 PHE 225 HA -0.03 0.09 0.54 -0.75 4.62 4.46 1ny9A8 PHE 225 HB2 -0.00 0.09 0.17 -0.04 3.15 3.37 1ny9A8 PHE 225 HB3 -0.05 -0.01 -0.05 -0.04 3.06 2.91 1ny9A8 PHE 225 HD2 0.02 -0.03 0.04 -0.04 7.28 7.27 1ny9A8 PHE 225 HE2 0.03 0.02 -0.01 -0.04 7.38 7.37 1ny9A8 PHE 225 HZ 0.03 0.02 -0.01 -0.04 7.32 7.31 1ny9A8 THR 226 H 0.12 0.51 0.00 -0.55 8.28 8.36 1ny9A8 THR 226 HA -0.12 -0.04 0.33 -0.75 4.39 3.81 1ny9A8 THR 226 HB 0.03 -0.01 -0.09 -0.04 4.32 4.21 1ny9A8 THR 226 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 1ny9A8 ARG 227 H -0.01 0.35 -0.40 -0.55 8.46 7.85 1ny9A8 ARG 227 HA -0.02 -0.03 0.30 -0.75 4.34 3.84 1ny9A8 ARG 227 HB2 -0.04 0.21 0.13 -0.04 1.90 2.17 1ny9A8 ARG 227 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.65 1ny9A8 ARG 227 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 1ny9A8 ARG 227 HG3 -0.01 -0.07 0.13 -0.04 1.67 1.68 1ny9A8 ARG 227 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 1ny9A8 ARG 227 HD3 -0.02 0.08 -0.03 -0.04 3.22 3.21 1ny9A8 ASN 228 H -0.06 0.32 -0.32 -0.55 8.53 7.92 1ny9A8 ASN 228 HA -0.05 0.05 0.50 -0.75 4.76 4.50 1ny9A8 ASN 228 HB2 -0.09 0.01 0.19 -0.04 2.88 2.95 1ny9A8 ASN 228 HB3 -0.07 -0.05 0.05 -0.04 2.79 2.67 1ny9A8 ASN 228 HD21 -0.33 -0.12 0.04 -0.04 7.03 6.57 1ny9A8 ASN 228 HD22 -0.24 -0.07 0.02 -0.04 7.74 7.41 1ny9A8 ILE 229 H -0.07 0.64 0.04 -0.55 8.25 8.31 1ny9A8 ILE 229 HA -0.05 0.02 0.41 -0.75 4.18 3.81 1ny9A8 ILE 229 HB -0.25 -0.03 0.14 -0.04 1.89 1.71 1ny9A8 ILE 229 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 1ny9A8 ILE 229 HG13 -0.06 0.16 0.05 -0.04 1.21 1.32 1ny9A8 ILE 229 HG23 -0.25 -0.01 -0.13 -0.04 0.93 0.49 1ny9A8 ILE 229 HD13 -0.60 -0.02 -0.18 -0.04 0.88 0.03 1ny9A8 ASP 230 H -0.09 0.58 0.06 -0.55 8.40 8.40 1ny9A8 ASP 230 HA -0.03 0.04 0.46 -0.75 4.63 4.34 1ny9A8 ASP 230 HB2 -0.05 -0.09 0.18 -0.04 2.71 2.71 1ny9A8 ASP 230 HB3 -0.03 0.15 -0.00 -0.04 2.70 2.78 1ny9A8 ALA 231 H -0.04 0.20 -1.03 -0.55 8.40 6.99 1ny9A8 ALA 231 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1ny9A8 ALA 231 HB3 -0.02 0.09 0.14 -0.04 1.41 1.57 1ny9A8 ALA 232 H -0.01 0.40 -0.28 -0.55 8.40 7.96 1ny9A8 ALA 232 HA -0.00 0.08 0.55 -0.75 4.34 4.21 1ny9A8 ALA 232 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1ny9A8 LYS 233 H -0.01 0.47 -0.63 -0.55 8.42 7.70 1ny9A8 LYS 233 HA -0.01 0.08 0.39 -0.75 4.32 4.03 1ny9A8 LYS 233 HB2 -0.00 -0.10 -0.43 -0.04 1.87 1.30 1ny9A8 LYS 233 HB3 -0.01 -0.11 -0.06 -0.04 1.79 1.57 1ny9A8 LYS 233 HG2 -0.00 0.20 0.31 -0.04 1.46 1.92 1ny9A8 LYS 233 HG3 -0.00 -0.10 0.01 -0.04 1.46 1.33 1ny9A8 LYS 233 HD2 -0.02 -0.08 -0.00 -0.04 1.69 1.54 1ny9A8 LYS 233 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 1ny9A8 LYS 233 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1ny9A8 LYS 233 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1ny9A8 PRO 234 HA -0.00 0.09 0.58 -0.51 4.44 4.59 1ny9A8 PRO 234 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 1ny9A8 PRO 234 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1ny9A8 PRO 234 HG2 -0.00 0.02 0.12 -0.04 2.03 2.14 1ny9A8 PRO 234 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1ny9A8 PRO 234 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1ny9A8 PRO 234 HD3 -0.00 0.19 0.14 -0.04 3.65 3.94 1ny9A8 GLY 235 H 0.01 0.18 0.24 -0.55 8.43 8.31 1ny9A8 GLY 235 HA2 0.04 -0.03 0.40 -0.51 4.01 3.91 1ny9A8 GLY 235 HA3 0.03 0.23 0.55 -0.51 4.01 4.32 1ny9A8 LEU 236 H 0.01 0.35 -0.71 -0.55 8.37 7.48 1ny9A8 LEU 236 HA 0.04 0.08 0.30 -0.75 4.35 4.02 1ny9A8 LEU 236 HB2 0.01 -0.02 -0.03 -0.04 1.64 1.57 1ny9A8 LEU 236 HB3 -0.00 0.11 -0.05 -0.04 1.64 1.65 1ny9A8 LEU 236 HG -0.01 -0.25 0.00 -0.04 1.64 1.34 1ny9A8 LEU 236 HD13 0.00 -0.04 -0.34 -0.04 0.93 0.52 1ny9A8 LEU 236 HD23 -0.00 0.11 -0.08 -0.04 0.89 0.88 1ny9A8 ALA 237 H 0.01 0.12 -0.23 -0.55 8.40 7.76 1ny9A8 ALA 237 HA 0.08 0.05 0.36 -0.75 4.34 4.07 1ny9A8 ALA 237 HB3 -0.06 0.05 0.14 -0.04 1.41 1.50 1ny9A8 ALA 238 H 0.07 0.04 -0.14 -0.55 8.40 7.83 1ny9A8 ALA 238 HA 0.07 0.07 0.38 -0.75 4.34 4.11 1ny9A8 ALA 238 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1ny9A8 TYR 239 H 0.18 0.61 -0.26 -0.55 8.29 8.26 1ny9A8 TYR 239 HA 0.01 0.01 0.42 -0.75 4.56 4.24 1ny9A8 TYR 239 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 1ny9A8 TYR 239 HB3 0.01 0.07 0.14 -0.04 2.98 3.16 1ny9A8 TYR 239 HD2 -0.00 0.05 -0.18 -0.04 7.15 6.98 1ny9A8 TYR 239 HE2 0.14 0.06 -0.08 -0.04 6.85 6.92 1ny9A8 MET 240 H 0.23 0.88 -0.04 -0.55 8.47 8.99 1ny9A8 MET 240 HA -0.15 -0.02 0.39 -0.75 4.52 3.98 1ny9A8 MET 240 HB2 0.25 0.14 0.22 -0.04 2.15 2.72 1ny9A8 MET 240 HB3 -0.16 -0.07 -0.01 -0.04 2.03 1.74 1ny9A8 MET 240 HG2 0.05 0.06 0.02 -0.04 2.63 2.72 1ny9A8 MET 240 HG3 -0.02 -0.05 -0.06 -0.04 2.56 2.39 1ny9A8 MET 240 HE3 -0.80 -0.00 -0.06 -0.04 2.10 1.19 1ny9A8 ARG 241 H 0.05 0.70 -0.17 -0.55 8.46 8.47 1ny9A8 ARG 241 HA -0.19 -0.08 0.38 -0.75 4.34 3.70 1ny9A8 ARG 241 HB2 0.05 0.03 0.10 -0.04 1.90 2.03 1ny9A8 ARG 241 HB3 -0.00 0.22 0.17 -0.04 1.80 2.15 1ny9A8 ARG 241 HG2 -0.07 -0.11 0.03 -0.04 1.67 1.48 1ny9A8 ARG 241 HG3 -0.00 0.02 -0.05 -0.04 1.67 1.60 1ny9A8 ARG 241 HD2 -0.05 0.11 -0.22 -0.04 3.22 3.01 1ny9A8 ARG 241 HD3 -0.07 -0.11 -0.43 -0.04 3.22 2.56 1ny9A8 ASP 242 H -0.14 0.47 -0.33 -0.55 8.40 7.86 1ny9A8 ASP 242 HA -0.12 -0.04 0.40 -0.75 4.63 4.11 1ny9A8 ASP 242 HB2 -0.29 0.23 0.24 -0.04 2.71 2.86 1ny9A8 ASP 242 HB3 -0.23 -0.12 0.00 -0.04 2.70 2.32 1ny9A8 ALA 243 H -0.31 0.50 -0.24 -0.55 8.40 7.81 1ny9A8 ALA 243 HA -0.14 0.03 0.37 -0.75 4.34 3.84 1ny9A8 ALA 243 HB3 -0.16 -0.00 0.11 -0.04 1.41 1.32 1ny9A8 ILE 244 H -0.23 0.58 -0.12 -0.55 8.25 7.94 1ny9A8 ILE 244 HA -0.36 -0.01 0.36 -0.75 4.18 3.41 1ny9A8 ILE 244 HB -0.23 0.11 0.17 -0.04 1.89 1.90 1ny9A8 ILE 244 HG12 -0.38 -0.05 -0.03 -0.04 1.49 0.99 1ny9A8 ILE 244 HG13 -0.32 0.26 -0.02 -0.04 1.21 1.10 1ny9A8 ILE 244 HG23 -0.51 -0.01 -0.23 -0.04 0.93 0.14 1ny9A8 ILE 244 HD13 -0.34 0.00 -0.05 -0.04 0.88 0.44 1ny9A8 LEU 245 H -0.14 0.46 -0.07 -0.55 8.37 8.07 1ny9A8 LEU 245 HA -0.08 -0.01 0.40 -0.75 4.35 3.90 1ny9A8 LEU 245 HB2 -0.09 0.12 0.12 -0.04 1.64 1.76 1ny9A8 LEU 245 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.47 1ny9A8 LEU 245 HG -0.06 -0.04 0.03 -0.04 1.64 1.53 1ny9A8 LEU 245 HD13 -0.10 0.07 0.03 -0.04 0.93 0.88 1ny9A8 LEU 245 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 1ny9A8 ALA 246 H -0.09 0.50 -0.19 -0.55 8.40 8.07 1ny9A8 ALA 246 HA -0.06 0.01 0.39 -0.75 4.34 3.92 1ny9A8 ALA 246 HB3 -0.06 0.03 0.03 -0.04 1.41 1.38 1ny9A8 ASN 247 H -0.03 0.48 -0.16 -0.55 8.53 8.28 1ny9A8 ASN 247 HA 0.03 0.01 0.36 -0.75 4.76 4.41 1ny9A8 ASN 247 HB2 0.09 0.09 0.17 -0.04 2.88 3.19 1ny9A8 ASN 247 HB3 0.11 0.04 0.06 -0.04 2.79 2.97 1ny9A8 ASN 247 HD21 0.41 -0.01 -0.22 -0.04 7.03 7.17 1ny9A8 ASN 247 HD22 0.34 -0.02 -0.10 -0.04 7.74 7.92 1ny9A8 ALA 248 H -0.03 0.54 -0.21 -0.55 8.40 8.15 1ny9A8 ALA 248 HA -0.28 -0.04 0.45 -0.75 4.34 3.71 1ny9A8 ALA 248 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 1ny9A8 VAL 249 H -0.07 1.05 0.02 -0.55 8.24 8.69 1ny9A8 VAL 249 HA -0.07 -0.05 0.36 -0.75 4.13 3.62 1ny9A8 VAL 249 HB -0.07 0.13 0.20 -0.04 2.12 2.34 1ny9A8 VAL 249 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 1ny9A8 VAL 249 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.83 1ny9A8 ARG 250 H -0.13 0.57 -0.16 -0.55 8.46 8.19 1ny9A8 ARG 250 HA -0.14 0.00 0.40 -0.75 4.34 3.85 1ny9A8 ARG 250 HB2 -0.26 -0.06 0.08 -0.04 1.90 1.63 1ny9A8 ARG 250 HB3 -0.15 -0.07 0.09 -0.04 1.80 1.63 1ny9A8 ARG 250 HG2 -0.18 0.14 0.14 -0.04 1.67 1.73 1ny9A8 ARG 250 HG3 -0.68 0.18 -0.05 -0.04 1.67 1.08 1ny9A8 ARG 250 HD2 -0.44 -0.02 -0.06 -0.04 3.22 2.66 1ny9A8 ARG 250 HD3 -0.16 -0.06 -0.03 -0.04 3.22 2.93 1ny9A8 HIS 251 H -0.22 0.18 -0.73 -0.55 8.41 7.09 1ny9A8 HIS 251 HA -0.16 0.07 0.79 -0.75 4.63 4.57 1ny9A8 HIS 251 HB2 -0.83 -0.01 0.26 -0.04 3.26 2.64 1ny9A8 HIS 251 HB3 -0.66 -0.07 0.02 -0.04 3.20 2.45 1ny9A8 HIS 251 HD2 -0.04 0.00 0.01 -0.04 6.97 6.90 1ny9A8 HIS 251 HE1 0.05 -0.09 -0.05 -0.04 7.75 7.62 1ny9A8 THR 252 H -0.17 0.80 0.29 -0.55 8.28 8.64 1ny9A8 THR 252 HA -0.05 -0.11 0.35 -0.75 4.39 3.83 1ny9A8 THR 252 HB -0.06 0.23 -0.32 -0.04 4.32 4.13 1ny9A8 THR 252 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1ny9A8 PRO 253 HA 0.06 0.10 0.27 -0.51 4.44 4.36 1ny9A8 PRO 253 HB2 0.03 0.05 0.08 -0.04 2.28 2.39 1ny9A8 PRO 253 HB3 0.06 -0.08 0.06 -0.04 2.02 2.02 1ny9A8 PRO 253 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1ny9A8 PRO 253 HG3 0.03 -0.02 0.05 -0.04 2.03 2.05 1ny9A8 PRO 253 HD2 0.00 0.15 0.15 -0.04 3.68 3.94 1ny9A8 PRO 253 HD3 0.03 0.03 0.11 -0.04 3.65 3.77