============================================================================= 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 -16.851 6.367 10.619 -99.200 -91.000 TRP6 1 1.020 -17.283 5.180 12.655 -99.200 -91.000 PHE 15 1.000 -1.837 -4.166 -0.239 -99.200 -91.000 HIS 37 0.900 -1.749 1.295 -1.050 -99.200 -91.000 HIS 45 0.900 -5.378 15.836 0.420 -99.200 -91.000 TYR 46 0.840 -1.640 15.171 -4.230 -99.200 -91.000 TYR 50 0.840 -2.680 2.892 -12.319 -99.200 -91.000 HIS 53 0.900 -0.172 2.553 -5.707 -99.200 -91.000 TYR 60 0.840 4.347 1.171 1.238 -99.200 -91.000 PHE 66 1.000 9.319 8.880 5.054 -99.200 -91.000 TYR 80 0.840 3.074 -8.999 -0.818 -99.200 -91.000 HIS 92 0.900 -4.055 -0.802 -13.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ny9A1 TRP 160 H 0.16 0.13 0.10 -0.55 7.97 7.81 1ny9A1 TRP 160 HA -0.00 0.03 0.21 -0.75 4.62 4.11 1ny9A1 TRP 160 HB2 -0.00 -0.02 0.03 -0.04 3.23 3.19 1ny9A1 TRP 160 HB3 0.00 -0.03 0.05 -0.04 3.23 3.21 1ny9A1 TRP 160 HD1 -0.00 0.00 0.03 -0.04 7.22 7.20 1ny9A1 TRP 160 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1ny9A1 TRP 160 HE3 0.00 -0.03 0.05 -0.04 7.59 7.57 1ny9A1 TRP 160 HZ2 0.00 0.02 0.01 -0.04 7.44 7.42 1ny9A1 TRP 160 HZ3 0.00 0.01 0.02 -0.04 7.13 7.11 1ny9A1 TRP 160 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1ny9A1 GLN 161 H 0.17 0.17 0.05 -0.55 8.47 8.32 1ny9A1 GLN 161 HA 0.07 0.05 0.32 -0.75 4.36 4.04 1ny9A1 GLN 161 HB2 0.06 0.19 0.05 -0.04 2.15 2.41 1ny9A1 GLN 161 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1ny9A1 GLN 161 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1ny9A1 GLN 161 HG3 0.01 -0.06 -0.49 -0.04 2.39 1.81 1ny9A1 GLN 161 HE21 -0.03 -0.00 -0.11 -0.04 6.97 6.79 1ny9A1 GLN 161 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 1ny9A1 ARG 162 H 0.22 -0.06 -1.27 -0.55 8.46 6.80 1ny9A1 ARG 162 HA 0.07 0.16 0.66 -0.75 4.34 4.48 1ny9A1 ARG 162 HB2 0.12 -0.02 0.16 -0.04 1.90 2.12 1ny9A1 ARG 162 HB3 0.06 -0.19 0.14 -0.04 1.80 1.77 1ny9A1 ARG 162 HG2 0.15 0.31 0.00 -0.04 1.67 2.10 1ny9A1 ARG 162 HG3 0.18 -0.00 0.06 -0.04 1.67 1.86 1ny9A1 ARG 162 HD2 0.06 -0.08 0.04 -0.04 3.22 3.20 1ny9A1 ARG 162 HD3 0.07 0.04 0.02 -0.04 3.22 3.30 1ny9A1 ILE 163 H 0.04 0.45 0.10 -0.55 8.25 8.29 1ny9A1 ILE 163 HA 0.02 0.10 0.51 -0.75 4.18 4.06 1ny9A1 ILE 163 HB 0.01 0.04 0.20 -0.04 1.89 2.10 1ny9A1 ILE 163 HG12 0.03 0.11 0.12 -0.04 1.49 1.71 1ny9A1 ILE 163 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.08 1ny9A1 ILE 163 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1ny9A1 ILE 163 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 1ny9A1 GLN 164 H 0.03 0.01 -0.82 -0.55 8.47 7.14 1ny9A1 GLN 164 HA 0.03 0.26 0.87 -0.75 4.36 4.76 1ny9A1 GLN 164 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1ny9A1 GLN 164 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1ny9A1 GLN 164 HG2 0.03 0.12 -0.16 -0.04 2.40 2.35 1ny9A1 GLN 164 HG3 0.03 -0.14 -0.18 -0.04 2.39 2.05 1ny9A1 GLN 164 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1ny9A1 GLN 164 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1ny9A1 ASP 165 H 0.01 0.09 0.05 -0.55 8.40 8.01 1ny9A1 ASP 165 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1ny9A1 ASP 165 HB2 -0.06 0.03 0.11 -0.04 2.71 2.75 1ny9A1 ASP 165 HB3 -0.07 0.06 0.02 -0.04 2.70 2.67 1ny9A1 GLU 166 H -0.02 0.14 -0.36 -0.55 8.60 7.81 1ny9A1 GLU 166 HA -0.05 0.08 0.35 -0.75 4.29 3.92 1ny9A1 GLU 166 HB2 0.00 0.04 -0.05 -0.04 2.09 2.04 1ny9A1 GLU 166 HB3 -0.02 0.05 0.00 -0.04 1.99 1.98 1ny9A1 GLU 166 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.19 1ny9A1 GLU 166 HG3 -0.02 0.12 0.11 -0.04 2.34 2.51 1ny9A1 ALA 167 H 0.02 0.18 -0.36 -0.55 8.40 7.70 1ny9A1 ALA 167 HA 0.09 0.05 0.40 -0.75 4.34 4.12 1ny9A1 ALA 167 HB3 0.07 0.05 0.06 -0.04 1.41 1.55 1ny9A1 ASP 168 H 0.03 0.38 -0.31 -0.55 8.40 7.95 1ny9A1 ASP 168 HA 0.05 0.01 0.40 -0.75 4.63 4.33 1ny9A1 ASP 168 HB2 0.01 0.13 0.18 -0.04 2.71 2.98 1ny9A1 ASP 168 HB3 0.01 -0.03 0.04 -0.04 2.70 2.69 1ny9A1 GLU 169 H 0.01 0.45 -0.39 -0.55 8.60 8.12 1ny9A1 GLU 169 HA -0.01 -0.00 0.39 -0.75 4.29 3.92 1ny9A1 GLU 169 HB2 -0.01 0.23 0.14 -0.04 2.09 2.41 1ny9A1 GLU 169 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 1ny9A1 GLU 169 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.23 1ny9A1 GLU 169 HG3 -0.05 0.22 0.08 -0.04 2.34 2.55 1ny9A1 LEU 170 H 0.07 0.40 -0.36 -0.55 8.37 7.93 1ny9A1 LEU 170 HA 0.06 0.03 0.43 -0.75 4.35 4.12 1ny9A1 LEU 170 HB2 0.17 0.27 0.21 -0.04 1.64 2.26 1ny9A1 LEU 170 HB3 0.28 -0.05 -0.02 -0.04 1.64 1.81 1ny9A1 LEU 170 HG 0.25 0.01 0.01 -0.04 1.64 1.86 1ny9A1 LEU 170 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.02 1ny9A1 LEU 170 HD23 0.06 0.06 -0.05 -0.04 0.89 0.92 1ny9A1 THR 171 H 0.11 0.42 -0.11 -0.55 8.28 8.15 1ny9A1 THR 171 HA 0.15 -0.00 0.36 -0.75 4.39 4.15 1ny9A1 THR 171 HB 0.06 0.19 0.23 -0.04 4.32 4.76 1ny9A1 THR 171 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 1ny9A1 ARG 172 H 0.04 0.46 -0.18 -0.55 8.46 8.22 1ny9A1 ARG 172 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1ny9A1 ARG 172 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 1ny9A1 ARG 172 HB3 -0.01 0.11 0.06 -0.04 1.80 1.93 1ny9A1 ARG 172 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 1ny9A1 ARG 172 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 1ny9A1 ARG 172 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1ny9A1 ARG 172 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1ny9A1 ARG 173 H 0.01 0.38 -0.44 -0.55 8.46 7.86 1ny9A1 ARG 173 HA -0.07 0.00 0.46 -0.75 4.34 3.97 1ny9A1 ARG 173 HB2 -0.06 0.14 0.18 -0.04 1.90 2.12 1ny9A1 ARG 173 HB3 -0.14 0.07 0.24 -0.04 1.80 1.93 1ny9A1 ARG 173 HG2 -0.19 -0.03 -0.01 -0.04 1.67 1.39 1ny9A1 ARG 173 HG3 -0.21 -0.04 -0.05 -0.04 1.67 1.33 1ny9A1 ARG 173 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.12 1ny9A1 ARG 173 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1ny9A1 PHE 174 H 0.09 0.99 0.08 -0.55 8.34 8.95 1ny9A1 PHE 174 HA -0.02 -0.01 0.45 -0.75 4.62 4.29 1ny9A1 PHE 174 HB2 -0.04 0.09 0.15 -0.04 3.15 3.31 1ny9A1 PHE 174 HB3 -0.04 -0.05 -0.04 -0.04 3.06 2.89 1ny9A1 PHE 174 HD2 0.03 0.01 -0.06 -0.04 7.28 7.21 1ny9A1 PHE 174 HE2 -0.11 -0.00 -0.07 -0.04 7.38 7.16 1ny9A1 PHE 174 HZ -0.01 -0.02 -0.22 -0.04 7.32 7.03 1ny9A1 VAL 175 H 0.09 1.02 0.04 -0.55 8.24 8.84 1ny9A1 VAL 175 HA -0.07 -0.03 0.42 -0.75 4.13 3.69 1ny9A1 VAL 175 HB 0.01 0.09 0.13 -0.04 2.12 2.31 1ny9A1 VAL 175 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1ny9A1 VAL 175 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1ny9A1 ALA 176 H -0.02 0.60 -0.36 -0.55 8.40 8.07 1ny9A1 ALA 176 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 1ny9A1 ALA 176 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1ny9A1 LEU 177 H -0.07 0.40 -0.51 -0.55 8.37 7.65 1ny9A1 LEU 177 HA -0.04 -0.04 0.44 -0.75 4.35 3.95 1ny9A1 LEU 177 HB2 -0.06 0.15 0.12 -0.04 1.64 1.80 1ny9A1 LEU 177 HB3 0.03 -0.14 0.01 -0.04 1.64 1.50 1ny9A1 LEU 177 HG -0.10 0.35 0.31 -0.04 1.64 2.16 1ny9A1 LEU 177 HD13 -0.09 -0.05 0.01 -0.04 0.93 0.76 1ny9A1 LEU 177 HD23 -0.08 -0.05 -0.07 -0.04 0.89 0.64 1ny9A1 MET 178 H -0.18 0.43 -0.11 -0.55 8.47 8.06 1ny9A1 MET 178 HA -0.22 -0.01 0.41 -0.75 4.52 3.94 1ny9A1 MET 178 HB2 -0.15 0.17 0.17 -0.04 2.15 2.30 1ny9A1 MET 178 HB3 -0.16 -0.02 0.00 -0.04 2.03 1.81 1ny9A1 MET 178 HG2 -0.97 -0.05 0.00 -0.04 2.63 1.58 1ny9A1 MET 178 HG3 -0.41 0.04 0.00 -0.04 2.56 2.16 1ny9A1 MET 178 HE3 -0.08 0.00 -0.06 -0.04 2.10 1.93 1ny9A1 ASP 179 H -0.07 0.58 -0.22 -0.55 8.40 8.14 1ny9A1 ASP 179 HA -0.04 -0.01 0.34 -0.75 4.63 4.17 1ny9A1 ASP 179 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.73 1ny9A1 ASP 179 HB3 -0.03 0.19 0.18 -0.04 2.70 3.00 1ny9A1 ALA 180 H -0.04 0.39 -0.25 -0.55 8.40 7.95 1ny9A1 ALA 180 HA -0.01 0.04 0.50 -0.75 4.34 4.12 1ny9A1 ALA 180 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1ny9A1 GLY 181 H -0.03 0.24 -0.57 -0.55 8.43 7.51 1ny9A1 GLY 181 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1ny9A1 GLY 181 HA3 0.01 -0.02 0.41 -0.51 4.01 3.89 1ny9A1 GLU 182 H 0.02 0.29 -0.14 -0.55 8.60 8.23 1ny9A1 GLU 182 HA 0.04 0.13 0.41 -0.75 4.29 4.11 1ny9A1 GLU 182 HB2 0.06 -0.05 -0.13 -0.04 2.09 1.93 1ny9A1 GLU 182 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1ny9A1 GLU 182 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1ny9A1 GLU 182 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1ny9A1 PRO 183 HA 0.06 0.15 0.48 -0.51 4.44 4.63 1ny9A1 PRO 183 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.14 1ny9A1 PRO 183 HB3 0.02 0.13 0.09 -0.04 2.02 2.21 1ny9A1 PRO 183 HG2 0.02 -0.11 0.07 -0.04 2.03 1.96 1ny9A1 PRO 183 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 1ny9A1 PRO 183 HD2 0.04 0.02 0.20 -0.04 3.68 3.89 1ny9A1 PRO 183 HD3 0.03 0.25 0.20 -0.04 3.65 4.09 1ny9A1 ALA 184 H 0.01 0.27 0.15 -0.55 8.40 8.28 1ny9A1 ALA 184 HA 0.11 0.06 0.26 -0.75 4.34 4.03 1ny9A1 ALA 184 HB3 -0.48 0.03 -0.02 -0.04 1.41 0.90 1ny9A1 ASP 185 H -0.01 -0.05 -1.05 -0.55 8.40 6.73 1ny9A1 ASP 185 HA -0.01 0.16 0.54 -0.75 4.63 4.56 1ny9A1 ASP 185 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 1ny9A1 ASP 185 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 1ny9A1 SER 186 H 0.04 0.56 -0.51 -0.55 8.46 8.00 1ny9A1 SER 186 HA 0.01 0.07 0.52 -0.75 4.49 4.34 1ny9A1 SER 186 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 1ny9A1 SER 186 HB3 0.05 0.24 0.13 -0.04 3.93 4.31 1ny9A1 GLU 187 H 0.01 0.23 0.22 -0.55 8.60 8.52 1ny9A1 GLU 187 HA 0.02 0.10 0.33 -0.75 4.29 3.99 1ny9A1 GLU 187 HB2 0.00 0.07 0.18 -0.04 2.09 2.30 1ny9A1 GLU 187 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1ny9A1 GLU 187 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1ny9A1 GLU 187 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1ny9A1 GLY 188 H 0.00 0.07 -0.32 -0.55 8.43 7.64 1ny9A1 GLY 188 HA2 -0.01 0.10 0.38 -0.51 4.01 3.96 1ny9A1 GLY 188 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 1ny9A1 ALA 189 H 0.01 -0.02 -0.28 -0.55 8.40 7.57 1ny9A1 ALA 189 HA -0.09 0.07 0.43 -0.75 4.34 3.99 1ny9A1 ALA 189 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 1ny9A1 MET 190 H 0.04 1.31 -0.01 -0.55 8.47 9.27 1ny9A1 MET 190 HA 0.11 0.05 0.41 -0.75 4.52 4.33 1ny9A1 MET 190 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.01 1ny9A1 MET 190 HB3 0.07 -0.03 -0.06 -0.04 2.03 1.97 1ny9A1 MET 190 HG2 0.04 0.15 -0.07 -0.04 2.63 2.71 1ny9A1 MET 190 HG3 0.02 0.10 -0.47 -0.04 2.56 2.17 1ny9A1 MET 190 HE3 -0.01 0.07 -0.26 -0.04 2.10 1.87 1ny9A1 ASP 191 H 0.03 0.80 -0.27 -0.55 8.40 8.42 1ny9A1 ASP 191 HA 0.07 -0.04 0.37 -0.75 4.63 4.28 1ny9A1 ASP 191 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 1ny9A1 ASP 191 HB3 0.00 0.09 0.21 -0.04 2.70 2.96 1ny9A1 ALA 192 H -0.02 0.38 -0.66 -0.55 8.40 7.55 1ny9A1 ALA 192 HA -0.06 -0.05 0.44 -0.75 4.34 3.91 1ny9A1 ALA 192 HB3 -0.44 0.03 0.16 -0.04 1.41 1.12 1ny9A1 ALA 193 H 0.14 0.50 -0.11 -0.55 8.40 8.39 1ny9A1 ALA 193 HA 0.50 -0.07 0.38 -0.75 4.34 4.40 1ny9A1 ALA 193 HB3 0.20 0.01 0.12 -0.04 1.41 1.71 1ny9A1 GLU 194 H 0.15 0.67 -0.20 -0.55 8.60 8.68 1ny9A1 GLU 194 HA 0.14 -0.05 0.36 -0.75 4.29 3.99 1ny9A1 GLU 194 HB2 0.14 -0.01 0.10 -0.04 2.09 2.29 1ny9A1 GLU 194 HB3 0.09 0.17 0.18 -0.04 1.99 2.38 1ny9A1 GLU 194 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 1ny9A1 GLU 194 HG3 0.06 -0.04 -0.10 -0.04 2.34 2.21 1ny9A1 ASP 195 H 0.09 0.71 -0.10 -0.55 8.40 8.56 1ny9A1 ASP 195 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 1ny9A1 ASP 195 HB2 0.03 0.08 0.15 -0.04 2.71 2.94 1ny9A1 ASP 195 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 1ny9A1 HIS 196 H 0.26 1.21 -0.00 -0.55 8.41 9.34 1ny9A1 HIS 196 HA 0.13 -0.07 0.35 -0.75 4.63 4.28 1ny9A1 HIS 196 HB2 0.44 0.05 0.05 -0.04 3.26 3.76 1ny9A1 HIS 196 HB3 0.31 0.08 0.22 -0.04 3.20 3.76 1ny9A1 HIS 196 HD2 0.17 -0.03 0.02 -0.04 6.97 7.08 1ny9A1 HIS 196 HE1 0.14 -0.01 -0.07 -0.04 7.75 7.77 1ny9A1 ARG 197 H 0.19 0.85 -0.02 -0.55 8.46 8.93 1ny9A1 ARG 197 HA -0.44 -0.07 0.38 -0.75 4.34 3.46 1ny9A1 ARG 197 HB2 0.17 -0.02 0.09 -0.04 1.90 2.10 1ny9A1 ARG 197 HB3 0.01 0.15 0.13 -0.04 1.80 2.05 1ny9A1 ARG 197 HG2 -0.19 0.03 -0.30 -0.04 1.67 1.17 1ny9A1 ARG 197 HG3 -0.23 -0.05 -0.02 -0.04 1.67 1.33 1ny9A1 ARG 197 HD2 -0.25 -0.03 -0.07 -0.04 3.22 2.82 1ny9A1 ARG 197 HD3 -0.43 0.09 -0.05 -0.04 3.22 2.78 1ny9A1 GLN 198 H -0.01 0.71 -0.21 -0.55 8.47 8.42 1ny9A1 GLN 198 HA -0.06 -0.04 0.36 -0.75 4.36 3.86 1ny9A1 GLN 198 HB2 -0.00 0.17 0.12 -0.04 2.15 2.40 1ny9A1 GLN 198 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1ny9A1 GLN 198 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.30 1ny9A1 GLN 198 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1ny9A1 GLN 198 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1ny9A1 GLN 198 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.62 1ny9A1 GLY 199 H -0.01 0.78 -0.07 -0.55 8.43 8.58 1ny9A1 GLY 199 HA2 -0.02 -0.00 0.43 -0.51 4.01 3.90 1ny9A1 GLY 199 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.78 1ny9A1 ILE 200 H -0.15 0.64 -0.07 -0.55 8.25 8.12 1ny9A1 ILE 200 HA -0.08 -0.01 0.43 -0.75 4.18 3.77 1ny9A1 ILE 200 HB -0.32 0.03 0.17 -0.04 1.89 1.73 1ny9A1 ILE 200 HG12 -0.17 -0.05 0.00 -0.04 1.49 1.22 1ny9A1 ILE 200 HG13 -0.34 0.09 0.05 -0.04 1.21 0.97 1ny9A1 ILE 200 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.62 1ny9A1 ILE 200 HD13 -0.82 -0.03 -0.11 -0.04 0.88 -0.12 1ny9A1 ALA 201 H -0.13 0.63 0.03 -0.55 8.40 8.38 1ny9A1 ALA 201 HA 0.03 0.09 0.32 -0.75 4.34 4.03 1ny9A1 ALA 201 HB3 -0.07 -0.04 -0.07 -0.04 1.41 1.19 1ny9A1 ARG 202 H -0.06 0.39 -0.53 -0.55 8.46 7.71 1ny9A1 ARG 202 HA -0.05 -0.02 0.34 -0.75 4.34 3.86 1ny9A1 ARG 202 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 1ny9A1 ARG 202 HB3 -0.05 0.06 0.16 -0.04 1.80 1.93 1ny9A1 ARG 202 HG2 -0.03 -0.10 -0.03 -0.04 1.67 1.47 1ny9A1 ARG 202 HG3 -0.06 -0.01 -0.23 -0.04 1.67 1.33 1ny9A1 ARG 202 HD2 -0.03 -0.09 -0.00 -0.04 3.22 3.05 1ny9A1 ARG 202 HD3 -0.05 0.06 0.10 -0.04 3.22 3.29 1ny9A1 ASN 203 H -0.08 0.45 -0.21 -0.55 8.53 8.15 1ny9A1 ASN 203 HA -0.24 -0.10 0.40 -0.75 4.76 4.06 1ny9A1 ASN 203 HB2 -0.06 0.17 0.18 -0.04 2.88 3.13 1ny9A1 ASN 203 HB3 -0.18 -0.14 0.07 -0.04 2.79 2.51 1ny9A1 ASN 203 HD21 -0.02 -0.12 -0.00 -0.04 7.03 6.85 1ny9A1 ASN 203 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.68 1ny9A1 HIS 204 H -0.03 0.43 -0.28 -0.55 8.41 7.98 1ny9A1 HIS 204 HA -0.22 0.05 0.54 -0.75 4.63 4.26 1ny9A1 HIS 204 HB2 -0.13 -0.06 -0.12 -0.04 3.26 2.91 1ny9A1 HIS 204 HB3 -1.01 -0.12 0.05 -0.04 3.20 2.07 1ny9A1 HIS 204 HD2 -0.03 -0.08 -0.13 -0.04 6.97 6.68 1ny9A1 HIS 204 HE1 -0.08 -0.09 0.08 -0.04 7.75 7.62 1ny9A1 TYR 205 H -0.38 0.01 0.14 -0.55 8.29 7.50 1ny9A1 TYR 205 HA 0.01 -0.06 0.34 -0.75 4.56 4.09 1ny9A1 TYR 205 HB2 -0.01 0.27 0.10 -0.04 3.06 3.38 1ny9A1 TYR 205 HB3 -0.01 -0.13 0.16 -0.04 2.98 2.96 1ny9A1 TYR 205 HD2 0.02 0.10 -0.17 -0.04 7.15 7.06 1ny9A1 TYR 205 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 1ny9A1 ASP 206 H 0.14 0.07 0.07 -0.55 8.40 8.13 1ny9A1 ASP 206 HA 0.01 0.26 0.50 -0.75 4.63 4.64 1ny9A1 ASP 206 HB2 -0.00 -0.14 0.18 -0.04 2.71 2.71 1ny9A1 ASP 206 HB3 0.02 0.14 -0.17 -0.04 2.70 2.64 1ny9A1 CYS 207 H -0.03 0.11 0.11 -0.55 8.50 8.14 1ny9A1 CYS 207 HA -0.15 0.01 0.36 -0.75 4.58 4.04 1ny9A1 CYS 207 HB2 -0.08 -0.02 0.07 -0.04 2.97 2.90 1ny9A1 CYS 207 HB3 -0.05 0.04 0.15 -0.04 2.97 3.08 1ny9A1 GLY 208 H -0.24 0.11 0.10 -0.55 8.43 7.86 1ny9A1 GLY 208 HA2 -0.03 0.06 0.47 -0.51 4.01 4.00 1ny9A1 GLY 208 HA3 -0.06 0.13 0.45 -0.51 4.01 4.01 1ny9A1 TYR 209 H -0.01 0.25 0.14 -0.55 8.29 8.11 1ny9A1 TYR 209 HA 0.06 0.10 0.41 -0.75 4.56 4.38 1ny9A1 TYR 209 HB2 0.00 -0.01 0.13 -0.04 3.06 3.14 1ny9A1 TYR 209 HB3 0.01 0.10 0.03 -0.04 2.98 3.07 1ny9A1 TYR 209 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 1ny9A1 TYR 209 HE2 -0.19 0.02 -0.05 -0.04 6.85 6.59 1ny9A1 GLU 210 H 0.11 0.04 -0.39 -0.55 8.60 7.81 1ny9A1 GLU 210 HA 0.06 0.13 0.41 -0.75 4.29 4.14 1ny9A1 GLU 210 HB2 0.01 -0.04 0.05 -0.04 2.09 2.08 1ny9A1 GLU 210 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 1ny9A1 GLU 210 HG2 0.05 0.08 -0.01 -0.04 2.34 2.42 1ny9A1 GLU 210 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 1ny9A1 MET 211 H 0.00 0.11 -0.13 -0.55 8.47 7.90 1ny9A1 MET 211 HA -0.04 0.03 0.39 -0.75 4.52 4.14 1ny9A1 MET 211 HB2 -0.08 0.15 0.15 -0.04 2.15 2.33 1ny9A1 MET 211 HB3 -0.12 0.02 0.01 -0.04 2.03 1.90 1ny9A1 MET 211 HG2 -0.08 -0.09 0.06 -0.04 2.63 2.47 1ny9A1 MET 211 HG3 -0.18 0.06 0.04 -0.04 2.56 2.44 1ny9A1 MET 211 HE3 -0.13 0.00 -0.01 -0.04 2.10 1.93 1ny9A1 HIS 212 H 0.10 0.40 -0.49 -0.55 8.41 7.88 1ny9A1 HIS 212 HA -0.01 0.02 0.40 -0.75 4.63 4.29 1ny9A1 HIS 212 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.30 1ny9A1 HIS 212 HB3 0.08 0.19 0.14 -0.04 3.20 3.57 1ny9A1 HIS 212 HD2 0.07 -0.08 0.07 -0.04 6.97 6.98 1ny9A1 HIS 212 HE1 0.21 0.07 0.04 -0.04 7.75 8.02 1ny9A1 THR 213 H 0.12 0.46 -0.13 -0.55 8.28 8.18 1ny9A1 THR 213 HA 0.02 -0.01 0.39 -0.75 4.39 4.03 1ny9A1 THR 213 HB 0.03 0.14 0.18 -0.04 4.32 4.63 1ny9A1 THR 213 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1ny9A1 CYS 214 H 0.04 0.45 -0.37 -0.55 8.50 8.07 1ny9A1 CYS 214 HA -0.00 0.00 0.38 -0.75 4.58 4.21 1ny9A1 CYS 214 HB2 -0.02 0.01 0.11 -0.04 2.97 3.02 1ny9A1 CYS 214 HB3 -0.03 0.17 0.13 -0.04 2.97 3.20 1ny9A1 LEU 215 H 0.07 0.48 -0.21 -0.55 8.37 8.16 1ny9A1 LEU 215 HA -0.01 -0.02 0.43 -0.75 4.35 3.99 1ny9A1 LEU 215 HB2 0.20 0.20 0.16 -0.04 1.64 2.16 1ny9A1 LEU 215 HB3 0.28 -0.05 -0.03 -0.04 1.64 1.80 1ny9A1 LEU 215 HG -0.03 -0.06 0.02 -0.04 1.64 1.53 1ny9A1 LEU 215 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1ny9A1 LEU 215 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1ny9A1 GLY 216 H 0.14 0.40 -0.35 -0.55 8.43 8.07 1ny9A1 GLY 216 HA2 0.20 -0.03 0.28 -0.51 4.01 3.95 1ny9A1 GLY 216 HA3 0.06 0.09 0.29 -0.51 4.01 3.93 1ny9A1 GLU 217 H 0.04 0.40 -0.54 -0.55 8.60 7.96 1ny9A1 GLU 217 HA 0.03 -0.00 0.41 -0.75 4.29 3.97 1ny9A1 GLU 217 HB2 -0.03 0.10 0.18 -0.04 2.09 2.30 1ny9A1 GLU 217 HB3 -0.01 -0.11 0.06 -0.04 1.99 1.89 1ny9A1 GLU 217 HG2 0.01 0.20 0.16 -0.04 2.34 2.67 1ny9A1 GLU 217 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 1ny9A1 MET 218 H -0.05 0.33 -0.02 -0.55 8.47 8.17 1ny9A1 MET 218 HA -0.06 0.04 0.37 -0.75 4.52 4.11 1ny9A1 MET 218 HB2 -0.26 0.12 0.10 -0.04 2.15 2.07 1ny9A1 MET 218 HB3 -0.39 -0.07 0.05 -0.04 2.03 1.58 1ny9A1 MET 218 HG2 -0.49 -0.06 0.02 -0.04 2.63 2.06 1ny9A1 MET 218 HG3 -0.25 0.06 0.10 -0.04 2.56 2.44 1ny9A1 MET 218 HE3 -0.35 -0.00 -0.01 -0.04 2.10 1.69 1ny9A1 TYR 219 H 0.12 0.50 -0.43 -0.55 8.29 7.94 1ny9A1 TYR 219 HA 0.03 -0.04 0.30 -0.75 4.56 4.10 1ny9A1 TYR 219 HB2 -0.00 0.17 0.10 -0.04 3.06 3.29 1ny9A1 TYR 219 HB3 -0.00 -0.02 0.08 -0.04 2.98 3.00 1ny9A1 TYR 219 HD2 0.01 0.02 -0.21 -0.04 7.15 6.93 1ny9A1 TYR 219 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.75 1ny9A1 VAL 220 H 0.08 0.28 -0.87 -0.55 8.24 7.18 1ny9A1 VAL 220 HA 0.07 -0.01 0.65 -0.75 4.13 4.09 1ny9A1 VAL 220 HB 0.04 -0.10 -0.01 -0.04 2.12 2.01 1ny9A1 VAL 220 HG13 0.07 -0.01 -0.34 -0.04 0.97 0.64 1ny9A1 VAL 220 HG23 0.05 0.05 0.01 -0.04 0.95 1.02 1ny9A1 SER 221 H 0.04 1.23 0.42 -0.55 8.46 9.60 1ny9A1 SER 221 HA 0.04 0.03 0.48 -0.75 4.49 4.29 1ny9A1 SER 221 HB2 0.02 -0.13 0.11 -0.04 3.95 3.91 1ny9A1 SER 221 HB3 0.02 0.02 0.12 -0.04 3.93 4.04 1ny9A1 ASP 222 H 0.05 0.11 0.12 -0.55 8.40 8.14 1ny9A1 ASP 222 HA 0.07 0.01 0.44 -0.75 4.63 4.41 1ny9A1 ASP 222 HB2 0.24 0.15 -0.05 -0.04 2.71 3.01 1ny9A1 ASP 222 HB3 0.26 -0.08 0.15 -0.04 2.70 3.00 1ny9A1 GLU 223 H 0.04 0.15 0.06 -0.55 8.60 8.31 1ny9A1 GLU 223 HA 0.04 0.10 0.24 -0.75 4.29 3.92 1ny9A1 GLU 223 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1ny9A1 GLU 223 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 1ny9A1 GLU 223 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1ny9A1 GLU 223 HG3 0.02 0.06 0.04 -0.04 2.34 2.41 1ny9A1 ARG 224 H 0.04 -0.10 -0.96 -0.55 8.46 6.88 1ny9A1 ARG 224 HA -0.10 0.08 0.41 -0.75 4.34 3.98 1ny9A1 ARG 224 HB2 -0.23 -0.03 0.07 -0.04 1.90 1.68 1ny9A1 ARG 224 HB3 -0.30 0.04 0.02 -0.04 1.80 1.52 1ny9A1 ARG 224 HG2 -0.06 0.04 -0.03 -0.04 1.67 1.59 1ny9A1 ARG 224 HG3 0.00 -0.13 -0.01 -0.04 1.67 1.49 1ny9A1 ARG 224 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.14 1ny9A1 ARG 224 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 1ny9A1 PHE 225 H 0.18 0.24 0.08 -0.55 8.34 8.29 1ny9A1 PHE 225 HA -0.04 0.05 0.56 -0.75 4.62 4.44 1ny9A1 PHE 225 HB2 -0.05 0.18 0.23 -0.04 3.15 3.48 1ny9A1 PHE 225 HB3 -0.10 -0.01 -0.01 -0.04 3.06 2.90 1ny9A1 PHE 225 HD2 -0.04 0.01 0.05 -0.04 7.28 7.26 1ny9A1 PHE 225 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 1ny9A1 PHE 225 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 1ny9A1 THR 226 H 0.15 0.52 0.02 -0.55 8.28 8.41 1ny9A1 THR 226 HA 0.06 0.04 0.26 -0.75 4.39 4.00 1ny9A1 THR 226 HB 0.06 -0.06 -0.11 -0.04 4.32 4.17 1ny9A1 THR 226 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.04 1ny9A1 ARG 227 H 0.02 0.32 -0.36 -0.55 8.46 7.89 1ny9A1 ARG 227 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 1ny9A1 ARG 227 HB2 -0.03 0.17 0.09 -0.04 1.90 2.09 1ny9A1 ARG 227 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.67 1ny9A1 ARG 227 HG2 0.01 -0.12 0.12 -0.04 1.67 1.63 1ny9A1 ARG 227 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1ny9A1 ARG 227 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1ny9A1 ARG 227 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1ny9A1 ASN 228 H -0.02 0.33 -0.35 -0.55 8.53 7.94 1ny9A1 ASN 228 HA -0.01 0.03 0.49 -0.75 4.76 4.51 1ny9A1 ASN 228 HB2 -0.03 0.08 0.21 -0.04 2.88 3.10 1ny9A1 ASN 228 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.69 1ny9A1 ASN 228 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.96 1ny9A1 ASN 228 HD22 -0.06 -0.03 0.00 -0.04 7.74 7.60 1ny9A1 ILE 229 H 0.01 0.59 0.02 -0.55 8.25 8.32 1ny9A1 ILE 229 HA 0.02 0.01 0.41 -0.75 4.18 3.86 1ny9A1 ILE 229 HB 0.03 0.05 0.16 -0.04 1.89 2.09 1ny9A1 ILE 229 HG12 -0.11 -0.05 -0.02 -0.04 1.49 1.27 1ny9A1 ILE 229 HG13 -0.01 0.10 0.04 -0.04 1.21 1.31 1ny9A1 ILE 229 HG23 0.09 -0.03 -0.13 -0.04 0.93 0.82 1ny9A1 ILE 229 HD13 -0.36 0.00 -0.21 -0.04 0.88 0.28 1ny9A1 ASP 230 H 0.05 0.54 0.04 -0.55 8.40 8.48 1ny9A1 ASP 230 HA 0.05 0.01 0.45 -0.75 4.63 4.39 1ny9A1 ASP 230 HB2 0.06 -0.01 0.18 -0.04 2.71 2.90 1ny9A1 ASP 230 HB3 0.04 0.13 -0.00 -0.04 2.70 2.82 1ny9A1 ALA 231 H 0.02 0.22 -1.05 -0.55 8.40 7.04 1ny9A1 ALA 231 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1ny9A1 ALA 231 HB3 0.01 0.10 0.13 -0.04 1.41 1.60 1ny9A1 ALA 232 H 0.02 0.39 -0.30 -0.55 8.40 7.97 1ny9A1 ALA 232 HA 0.01 0.08 0.57 -0.75 4.34 4.24 1ny9A1 ALA 232 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1ny9A1 LYS 233 H 0.02 0.52 -0.56 -0.55 8.42 7.86 1ny9A1 LYS 233 HA 0.01 0.08 0.39 -0.75 4.32 4.04 1ny9A1 LYS 233 HB2 0.02 -0.11 -0.41 -0.04 1.87 1.33 1ny9A1 LYS 233 HB3 0.00 -0.10 -0.06 -0.04 1.79 1.59 1ny9A1 LYS 233 HG2 0.00 0.19 0.32 -0.04 1.46 1.93 1ny9A1 LYS 233 HG3 0.00 -0.10 0.01 -0.04 1.46 1.33 1ny9A1 LYS 233 HD2 -0.02 -0.07 0.00 -0.04 1.69 1.55 1ny9A1 LYS 233 HD3 -0.01 0.04 0.07 -0.04 1.68 1.74 1ny9A1 LYS 233 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 1ny9A1 LYS 233 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.89 1ny9A1 PRO 234 HA 0.02 0.10 0.58 -0.51 4.44 4.63 1ny9A1 PRO 234 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1ny9A1 PRO 234 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1ny9A1 PRO 234 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1ny9A1 PRO 234 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1ny9A1 PRO 234 HD2 0.00 0.10 0.21 -0.04 3.68 3.96 1ny9A1 PRO 234 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 1ny9A1 GLY 235 H 0.03 0.19 0.24 -0.55 8.43 8.35 1ny9A1 GLY 235 HA2 0.04 -0.03 0.41 -0.51 4.01 3.92 1ny9A1 GLY 235 HA3 0.04 0.21 0.52 -0.51 4.01 4.27 1ny9A1 LEU 236 H 0.03 0.33 -0.73 -0.55 8.37 7.45 1ny9A1 LEU 236 HA 0.03 0.06 0.31 -0.75 4.35 3.99 1ny9A1 LEU 236 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 1ny9A1 LEU 236 HB3 0.01 0.10 -0.05 -0.04 1.64 1.66 1ny9A1 LEU 236 HG 0.07 -0.22 0.03 -0.04 1.64 1.48 1ny9A1 LEU 236 HD13 0.12 -0.03 -0.33 -0.04 0.93 0.66 1ny9A1 LEU 236 HD23 0.05 0.10 -0.06 -0.04 0.89 0.94 1ny9A1 ALA 237 H 0.08 0.09 -0.25 -0.55 8.40 7.77 1ny9A1 ALA 237 HA 0.20 0.04 0.40 -0.75 4.34 4.23 1ny9A1 ALA 237 HB3 0.11 0.01 0.18 -0.04 1.41 1.68 1ny9A1 ALA 238 H 0.07 0.04 -0.13 -0.55 8.40 7.83 1ny9A1 ALA 238 HA 0.03 0.05 0.38 -0.75 4.34 4.05 1ny9A1 ALA 238 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1ny9A1 TYR 239 H 0.14 0.54 -0.25 -0.55 8.29 8.17 1ny9A1 TYR 239 HA -0.03 0.01 0.42 -0.75 4.56 4.22 1ny9A1 TYR 239 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1ny9A1 TYR 239 HB3 -0.02 0.09 0.13 -0.04 2.98 3.14 1ny9A1 TYR 239 HD2 -0.04 0.05 -0.20 -0.04 7.15 6.92 1ny9A1 TYR 239 HE2 0.12 0.07 -0.08 -0.04 6.85 6.92 1ny9A1 MET 240 H 0.10 0.75 -0.08 -0.55 8.47 8.68 1ny9A1 MET 240 HA -0.22 -0.03 0.39 -0.75 4.52 3.90 1ny9A1 MET 240 HB2 -0.30 0.18 0.22 -0.04 2.15 2.21 1ny9A1 MET 240 HB3 -0.83 -0.07 -0.00 -0.04 2.03 1.09 1ny9A1 MET 240 HG2 -0.08 0.10 0.04 -0.04 2.63 2.65 1ny9A1 MET 240 HG3 -0.35 -0.04 -0.05 -0.04 2.56 2.08 1ny9A1 MET 240 HE3 -1.15 -0.00 -0.06 -0.04 2.10 0.85 1ny9A1 ARG 241 H -0.12 0.60 -0.20 -0.55 8.46 8.19 1ny9A1 ARG 241 HA -0.13 -0.06 0.38 -0.75 4.34 3.78 1ny9A1 ARG 241 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 1ny9A1 ARG 241 HB3 -0.06 0.13 0.10 -0.04 1.80 1.94 1ny9A1 ARG 241 HG2 -0.03 -0.09 0.03 -0.04 1.67 1.54 1ny9A1 ARG 241 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 1ny9A1 ARG 241 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.04 1ny9A1 ARG 241 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.09 1ny9A1 ASP 242 H -0.18 0.41 -0.37 -0.55 8.40 7.71 1ny9A1 ASP 242 HA -0.13 -0.03 0.40 -0.75 4.63 4.12 1ny9A1 ASP 242 HB2 -0.33 0.24 0.23 -0.04 2.71 2.81 1ny9A1 ASP 242 HB3 -0.26 -0.12 -0.00 -0.04 2.70 2.28 1ny9A1 ALA 243 H -0.35 0.49 -0.19 -0.55 8.40 7.81 1ny9A1 ALA 243 HA -0.15 0.02 0.38 -0.75 4.34 3.83 1ny9A1 ALA 243 HB3 -0.15 0.01 0.11 -0.04 1.41 1.34 1ny9A1 ILE 244 H -0.21 0.64 -0.07 -0.55 8.25 8.06 1ny9A1 ILE 244 HA -0.28 -0.01 0.37 -0.75 4.18 3.50 1ny9A1 ILE 244 HB -0.16 0.08 0.15 -0.04 1.89 1.93 1ny9A1 ILE 244 HG12 -0.19 -0.05 -0.03 -0.04 1.49 1.18 1ny9A1 ILE 244 HG13 -0.27 0.24 -0.01 -0.04 1.21 1.13 1ny9A1 ILE 244 HG23 -0.37 -0.00 -0.22 -0.04 0.93 0.30 1ny9A1 ILE 244 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.68 1ny9A1 LEU 245 H -0.12 0.47 -0.06 -0.55 8.37 8.12 1ny9A1 LEU 245 HA -0.07 0.03 0.40 -0.75 4.35 3.95 1ny9A1 LEU 245 HB2 -0.08 0.12 0.12 -0.04 1.64 1.76 1ny9A1 LEU 245 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.49 1ny9A1 LEU 245 HG -0.06 -0.05 0.05 -0.04 1.64 1.54 1ny9A1 LEU 245 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1ny9A1 LEU 245 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 1ny9A1 ALA 246 H -0.08 0.48 -0.24 -0.55 8.40 8.01 1ny9A1 ALA 246 HA -0.05 0.01 0.37 -0.75 4.34 3.91 1ny9A1 ALA 246 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 1ny9A1 ASN 247 H -0.02 0.49 -0.17 -0.55 8.53 8.29 1ny9A1 ASN 247 HA 0.07 -0.01 0.36 -0.75 4.76 4.42 1ny9A1 ASN 247 HB2 0.09 -0.01 0.15 -0.04 2.88 3.06 1ny9A1 ASN 247 HB3 0.03 0.13 0.17 -0.04 2.79 3.08 1ny9A1 ASN 247 HD21 0.36 -0.06 -0.18 -0.04 7.03 7.11 1ny9A1 ASN 247 HD22 0.22 0.04 -0.21 -0.04 7.74 7.75 1ny9A1 ALA 248 H -0.04 0.58 -0.17 -0.55 8.40 8.22 1ny9A1 ALA 248 HA -0.30 -0.07 0.43 -0.75 4.34 3.65 1ny9A1 ALA 248 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1ny9A1 VAL 249 H -0.06 1.18 0.00 -0.55 8.24 8.81 1ny9A1 VAL 249 HA -0.06 0.09 -0.02 -0.75 4.13 3.38 1ny9A1 VAL 249 HB -0.05 0.11 0.17 -0.04 2.12 2.31 1ny9A1 VAL 249 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.67 1ny9A1 VAL 249 HG23 -0.05 -0.05 -0.01 -0.04 0.95 0.81 1ny9A1 ARG 250 H -0.07 0.61 -0.21 -0.55 8.46 8.24 1ny9A1 ARG 250 HA -0.12 -0.00 0.35 -0.75 4.34 3.82 1ny9A1 ARG 250 HB2 -0.21 -0.07 0.08 -0.04 1.90 1.66 1ny9A1 ARG 250 HB3 -0.11 -0.06 0.09 -0.04 1.80 1.68 1ny9A1 ARG 250 HG2 -0.06 0.17 0.18 -0.04 1.67 1.92 1ny9A1 ARG 250 HG3 -0.34 0.14 -0.05 -0.04 1.67 1.38 1ny9A1 ARG 250 HD2 -0.26 -0.04 -0.05 -0.04 3.22 2.82 1ny9A1 ARG 250 HD3 -0.08 -0.06 -0.03 -0.04 3.22 3.01 1ny9A1 HIS 251 H -0.13 0.26 -0.83 -0.55 8.41 7.17 1ny9A1 HIS 251 HA -0.14 0.06 0.77 -0.75 4.63 4.56 1ny9A1 HIS 251 HB2 -0.78 0.13 0.20 -0.04 3.26 2.77 1ny9A1 HIS 251 HB3 -0.56 -0.14 0.01 -0.04 3.20 2.47 1ny9A1 HIS 251 HD2 0.02 -0.04 0.01 -0.04 6.97 6.92 1ny9A1 HIS 251 HE1 0.07 -0.07 -0.05 -0.04 7.75 7.65 1ny9A1 THR 252 H -0.12 1.21 0.26 -0.55 8.28 9.07 1ny9A1 THR 252 HA -0.04 0.09 0.65 -0.75 4.39 4.33 1ny9A1 THR 252 HB -0.09 -0.05 0.03 -0.04 4.32 4.16 1ny9A1 THR 252 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 1ny9A1 PRO 253 HA -0.04 0.09 0.35 -0.51 4.44 4.34 1ny9A1 PRO 253 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.26 1ny9A1 PRO 253 HB3 -0.04 0.05 0.04 -0.04 2.02 2.04 1ny9A1 PRO 253 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 1ny9A1 PRO 253 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1ny9A1 PRO 253 HD2 -0.03 0.05 0.12 -0.04 3.68 3.79 1ny9A1 PRO 253 HD3 -0.04 0.28 0.02 -0.04 3.65 3.87