============================================================================= 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 -16.686 10.559 6.615 -99.200 -91.000 TRP6 1 1.020 -15.473 12.488 5.873 -99.200 -91.000 PHE 15 1.000 -1.959 -4.312 -0.085 -99.200 -91.000 HIS 37 0.900 -1.755 1.890 -1.122 -99.200 -91.000 HIS 45 0.900 -7.211 16.219 0.602 -99.200 -91.000 TYR 46 0.840 -11.784 14.619 -5.249 -99.200 -91.000 TYR 50 0.840 -2.529 2.752 -11.911 -99.200 -91.000 HIS 53 0.900 -0.125 2.983 -5.487 -99.200 -91.000 TYR 60 0.840 5.398 1.536 1.223 -99.200 -91.000 PHE 66 1.000 8.089 8.450 5.059 -99.200 -91.000 TYR 80 0.840 2.761 -8.993 -0.763 -99.200 -91.000 HIS 92 0.900 -4.027 -0.769 -13.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ny9A3 TRP 160 H 0.24 0.17 0.06 -0.55 7.97 7.89 1ny9A3 TRP 160 HA -0.01 -0.03 0.06 -0.75 4.62 3.89 1ny9A3 TRP 160 HB2 -0.03 0.03 0.02 -0.04 3.23 3.21 1ny9A3 TRP 160 HB3 -0.01 -0.00 0.01 -0.04 3.23 3.19 1ny9A3 TRP 160 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.15 1ny9A3 TRP 160 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.12 1ny9A3 TRP 160 HE3 -0.04 -0.01 -0.08 -0.04 7.59 7.42 1ny9A3 TRP 160 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.36 1ny9A3 TRP 160 HZ3 -0.04 0.05 -0.00 -0.04 7.13 7.09 1ny9A3 TRP 160 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 1ny9A3 GLN 161 H -0.49 0.20 0.06 -0.55 8.47 7.70 1ny9A3 GLN 161 HA -0.91 0.10 0.37 -0.75 4.36 3.17 1ny9A3 GLN 161 HB2 -0.27 -0.08 0.15 -0.04 2.15 1.91 1ny9A3 GLN 161 HB3 -0.30 0.03 0.03 -0.04 2.02 1.73 1ny9A3 GLN 161 HG2 -0.61 0.04 0.06 -0.04 2.40 1.85 1ny9A3 GLN 161 HG3 -0.63 -0.01 0.10 -0.04 2.39 1.80 1ny9A3 GLN 161 HE21 -0.17 -0.03 0.05 -0.04 6.97 6.78 1ny9A3 GLN 161 HE22 -0.12 0.02 0.03 -0.04 7.69 7.57 1ny9A3 ARG 162 H -0.13 0.05 -0.18 -0.55 8.46 7.65 1ny9A3 ARG 162 HA -0.06 0.15 0.60 -0.75 4.34 4.28 1ny9A3 ARG 162 HB2 -0.03 -0.02 0.21 -0.04 1.90 2.02 1ny9A3 ARG 162 HB3 -0.02 -0.09 0.12 -0.04 1.80 1.77 1ny9A3 ARG 162 HG2 -0.05 0.08 0.01 -0.04 1.67 1.66 1ny9A3 ARG 162 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.54 1ny9A3 ARG 162 HD2 -0.04 0.06 0.02 -0.04 3.22 3.22 1ny9A3 ARG 162 HD3 -0.03 -0.00 0.05 -0.04 3.22 3.19 1ny9A3 ILE 163 H -0.01 0.35 0.18 -0.55 8.25 8.23 1ny9A3 ILE 163 HA 0.07 0.09 0.48 -0.75 4.18 4.07 1ny9A3 ILE 163 HB 0.04 -0.00 0.24 -0.04 1.89 2.12 1ny9A3 ILE 163 HG12 0.04 0.05 0.09 -0.04 1.49 1.63 1ny9A3 ILE 163 HG13 0.02 0.13 0.19 -0.04 1.21 1.51 1ny9A3 ILE 163 HG23 0.14 0.06 0.03 -0.04 0.93 1.12 1ny9A3 ILE 163 HD13 0.02 -0.05 -0.10 -0.04 0.88 0.71 1ny9A3 GLN 164 H 0.01 0.15 -0.98 -0.55 8.47 7.11 1ny9A3 GLN 164 HA 0.02 0.25 0.87 -0.75 4.36 4.75 1ny9A3 GLN 164 HB2 0.01 0.07 -0.08 -0.04 2.15 2.11 1ny9A3 GLN 164 HB3 0.00 -0.06 0.04 -0.04 2.02 1.97 1ny9A3 GLN 164 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 1ny9A3 GLN 164 HG3 0.01 0.05 -0.04 -0.04 2.39 2.37 1ny9A3 GLN 164 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 1ny9A3 GLN 164 HE22 0.00 0.02 -0.09 -0.04 7.69 7.59 1ny9A3 ASP 165 H 0.01 0.14 0.09 -0.55 8.40 8.10 1ny9A3 ASP 165 HA 0.02 0.09 0.39 -0.75 4.63 4.37 1ny9A3 ASP 165 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1ny9A3 ASP 165 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 1ny9A3 GLU 166 H 0.04 0.15 -0.33 -0.55 8.60 7.91 1ny9A3 GLU 166 HA 0.04 0.08 0.36 -0.75 4.29 4.01 1ny9A3 GLU 166 HB2 0.05 0.05 -0.05 -0.04 2.09 2.10 1ny9A3 GLU 166 HB3 0.05 0.05 -0.00 -0.04 1.99 2.05 1ny9A3 GLU 166 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.32 1ny9A3 GLU 166 HG3 0.06 0.06 0.06 -0.04 2.34 2.48 1ny9A3 ALA 167 H 0.04 0.17 -0.35 -0.55 8.40 7.71 1ny9A3 ALA 167 HA 0.05 0.06 0.41 -0.75 4.34 4.11 1ny9A3 ALA 167 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1ny9A3 ASP 168 H 0.03 0.51 -0.19 -0.55 8.40 8.19 1ny9A3 ASP 168 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1ny9A3 ASP 168 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 1ny9A3 ASP 168 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1ny9A3 GLU 169 H 0.03 0.48 -0.40 -0.55 8.60 8.16 1ny9A3 GLU 169 HA 0.03 -0.01 0.38 -0.75 4.29 3.95 1ny9A3 GLU 169 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1ny9A3 GLU 169 HB3 0.05 0.21 0.13 -0.04 1.99 2.34 1ny9A3 GLU 169 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.17 1ny9A3 GLU 169 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 1ny9A3 LEU 170 H 0.05 0.39 -0.44 -0.55 8.37 7.82 1ny9A3 LEU 170 HA 0.13 0.03 0.45 -0.75 4.35 4.20 1ny9A3 LEU 170 HB2 0.05 0.19 0.22 -0.04 1.64 2.05 1ny9A3 LEU 170 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.47 1ny9A3 LEU 170 HG 0.11 0.01 -0.02 -0.04 1.64 1.70 1ny9A3 LEU 170 HD13 0.15 -0.00 -0.08 -0.04 0.93 0.96 1ny9A3 LEU 170 HD23 0.31 -0.01 0.01 -0.04 0.89 1.15 1ny9A3 THR 171 H 0.01 0.41 -0.14 -0.55 8.28 8.02 1ny9A3 THR 171 HA -0.01 -0.01 0.37 -0.75 4.39 3.99 1ny9A3 THR 171 HB 0.01 0.23 0.24 -0.04 4.32 4.76 1ny9A3 THR 171 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 1ny9A3 ARG 172 H 0.04 0.45 -0.17 -0.55 8.46 8.22 1ny9A3 ARG 172 HA 0.03 0.00 0.39 -0.75 4.34 4.01 1ny9A3 ARG 172 HB2 0.02 0.02 0.11 -0.04 1.90 2.02 1ny9A3 ARG 172 HB3 0.04 0.13 0.05 -0.04 1.80 1.98 1ny9A3 ARG 172 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1ny9A3 ARG 172 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1ny9A3 ARG 172 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1ny9A3 ARG 172 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1ny9A3 ARG 173 H 0.10 0.31 -0.52 -0.55 8.46 7.80 1ny9A3 ARG 173 HA 0.06 0.01 0.45 -0.75 4.34 4.10 1ny9A3 ARG 173 HB2 0.12 0.12 0.18 -0.04 1.90 2.28 1ny9A3 ARG 173 HB3 0.27 0.10 0.22 -0.04 1.80 2.35 1ny9A3 ARG 173 HG2 0.12 -0.02 -0.01 -0.04 1.67 1.72 1ny9A3 ARG 173 HG3 0.05 -0.05 -0.04 -0.04 1.67 1.59 1ny9A3 ARG 173 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1ny9A3 ARG 173 HD3 0.06 0.02 -0.01 -0.04 3.22 3.26 1ny9A3 PHE 174 H 0.37 0.83 0.04 -0.55 8.34 9.03 1ny9A3 PHE 174 HA 0.02 -0.01 0.44 -0.75 4.62 4.32 1ny9A3 PHE 174 HB2 0.01 0.11 0.18 -0.04 3.15 3.40 1ny9A3 PHE 174 HB3 0.02 -0.05 -0.05 -0.04 3.06 2.94 1ny9A3 PHE 174 HD2 0.14 0.03 -0.02 -0.04 7.28 7.40 1ny9A3 PHE 174 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 1ny9A3 PHE 174 HZ 0.08 -0.01 -0.24 -0.04 7.32 7.11 1ny9A3 VAL 175 H 0.12 0.92 0.02 -0.55 8.24 8.75 1ny9A3 VAL 175 HA -0.08 -0.03 0.42 -0.75 4.13 3.70 1ny9A3 VAL 175 HB 0.02 0.07 0.13 -0.04 2.12 2.30 1ny9A3 VAL 175 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.84 1ny9A3 VAL 175 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 1ny9A3 ALA 176 H 0.01 0.61 -0.35 -0.55 8.40 8.12 1ny9A3 ALA 176 HA -0.02 -0.03 0.39 -0.75 4.34 3.92 1ny9A3 ALA 176 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 1ny9A3 LEU 177 H -0.07 0.39 -0.49 -0.55 8.37 7.64 1ny9A3 LEU 177 HA -0.06 -0.04 0.44 -0.75 4.35 3.93 1ny9A3 LEU 177 HB2 -0.22 0.14 0.12 -0.04 1.64 1.63 1ny9A3 LEU 177 HB3 -0.07 -0.14 0.01 -0.04 1.64 1.40 1ny9A3 LEU 177 HG -0.13 0.36 0.32 -0.04 1.64 2.15 1ny9A3 LEU 177 HD13 -0.39 -0.05 -0.01 -0.04 0.93 0.44 1ny9A3 LEU 177 HD23 -0.08 -0.06 -0.07 -0.04 0.89 0.65 1ny9A3 MET 178 H -0.23 0.45 -0.09 -0.55 8.47 8.04 1ny9A3 MET 178 HA -0.24 -0.02 0.41 -0.75 4.52 3.92 1ny9A3 MET 178 HB2 -0.16 0.15 0.16 -0.04 2.15 2.27 1ny9A3 MET 178 HB3 -0.16 -0.02 0.01 -0.04 2.03 1.82 1ny9A3 MET 178 HG2 -1.06 -0.05 0.00 -0.04 2.63 1.48 1ny9A3 MET 178 HG3 -0.45 0.07 0.00 -0.04 2.56 2.14 1ny9A3 MET 178 HE3 -0.07 -0.00 -0.05 -0.04 2.10 1.93 1ny9A3 ASP 179 H -0.08 0.60 -0.22 -0.55 8.40 8.15 1ny9A3 ASP 179 HA -0.04 -0.01 0.34 -0.75 4.63 4.17 1ny9A3 ASP 179 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.74 1ny9A3 ASP 179 HB3 -0.03 0.19 0.18 -0.04 2.70 3.00 1ny9A3 ALA 180 H -0.04 0.38 -0.26 -0.55 8.40 7.93 1ny9A3 ALA 180 HA -0.01 0.04 0.50 -0.75 4.34 4.11 1ny9A3 ALA 180 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1ny9A3 GLY 181 H -0.04 0.23 -0.57 -0.55 8.43 7.50 1ny9A3 GLY 181 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.80 1ny9A3 GLY 181 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 1ny9A3 GLU 182 H 0.00 0.29 -0.14 -0.55 8.60 8.21 1ny9A3 GLU 182 HA 0.02 0.14 0.40 -0.75 4.29 4.09 1ny9A3 GLU 182 HB2 0.03 -0.05 -0.13 -0.04 2.09 1.89 1ny9A3 GLU 182 HB3 0.00 -0.03 0.05 -0.04 1.99 1.98 1ny9A3 GLU 182 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 1ny9A3 GLU 182 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1ny9A3 PRO 183 HA 0.03 0.15 0.48 -0.51 4.44 4.60 1ny9A3 PRO 183 HB2 -0.01 -0.09 -0.02 -0.04 2.28 2.11 1ny9A3 PRO 183 HB3 0.00 0.13 0.08 -0.04 2.02 2.19 1ny9A3 PRO 183 HG2 -0.01 -0.11 0.06 -0.04 2.03 1.93 1ny9A3 PRO 183 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 1ny9A3 PRO 183 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1ny9A3 PRO 183 HD3 0.01 0.25 0.19 -0.04 3.65 4.06 1ny9A3 ALA 184 H -0.04 0.27 0.15 -0.55 8.40 8.23 1ny9A3 ALA 184 HA -0.07 0.06 0.26 -0.75 4.34 3.84 1ny9A3 ALA 184 HB3 -0.55 0.03 -0.02 -0.04 1.41 0.83 1ny9A3 ASP 185 H -0.06 -0.06 -1.09 -0.55 8.40 6.64 1ny9A3 ASP 185 HA -0.06 0.15 0.52 -0.75 4.63 4.48 1ny9A3 ASP 185 HB2 -0.06 -0.00 -0.02 -0.04 2.71 2.59 1ny9A3 ASP 185 HB3 -0.04 -0.00 -0.04 -0.04 2.70 2.58 1ny9A3 SER 186 H -0.03 0.53 -0.53 -0.55 8.46 7.88 1ny9A3 SER 186 HA -0.02 0.07 0.52 -0.75 4.49 4.30 1ny9A3 SER 186 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 1ny9A3 SER 186 HB3 -0.01 0.23 0.12 -0.04 3.93 4.22 1ny9A3 GLU 187 H -0.02 0.23 0.22 -0.55 8.60 8.49 1ny9A3 GLU 187 HA -0.01 0.10 0.33 -0.75 4.29 3.96 1ny9A3 GLU 187 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.13 1ny9A3 GLU 187 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1ny9A3 GLU 187 HG2 -0.02 -0.01 0.18 -0.04 2.34 2.46 1ny9A3 GLU 187 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 1ny9A3 GLY 188 H -0.01 0.07 -0.32 -0.55 8.43 7.61 1ny9A3 GLY 188 HA2 -0.00 0.10 0.38 -0.51 4.01 3.98 1ny9A3 GLY 188 HA3 -0.02 0.07 0.25 -0.51 4.01 3.79 1ny9A3 ALA 189 H -0.05 -0.00 -0.27 -0.55 8.40 7.53 1ny9A3 ALA 189 HA -0.24 0.06 0.42 -0.75 4.34 3.84 1ny9A3 ALA 189 HB3 -0.09 0.02 0.05 -0.04 1.41 1.34 1ny9A3 MET 190 H -0.03 1.29 -0.01 -0.55 8.47 9.17 1ny9A3 MET 190 HA 0.04 0.03 0.40 -0.75 4.52 4.24 1ny9A3 MET 190 HB2 -0.00 -0.02 -0.12 -0.04 2.15 1.97 1ny9A3 MET 190 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.92 1ny9A3 MET 190 HG2 -0.04 0.15 -0.07 -0.04 2.63 2.63 1ny9A3 MET 190 HG3 -0.03 0.10 -0.46 -0.04 2.56 2.12 1ny9A3 MET 190 HE3 -0.07 0.06 -0.26 -0.04 2.10 1.80 1ny9A3 ASP 191 H 0.02 0.77 -0.30 -0.55 8.40 8.34 1ny9A3 ASP 191 HA 0.09 -0.03 0.37 -0.75 4.63 4.30 1ny9A3 ASP 191 HB2 0.03 -0.04 0.12 -0.04 2.71 2.79 1ny9A3 ASP 191 HB3 0.03 0.08 0.22 -0.04 2.70 2.99 1ny9A3 ALA 192 H 0.02 0.42 -0.56 -0.55 8.40 7.74 1ny9A3 ALA 192 HA 0.17 -0.05 0.44 -0.75 4.34 4.14 1ny9A3 ALA 192 HB3 -0.04 0.04 0.15 -0.04 1.41 1.52 1ny9A3 ALA 193 H 0.15 0.61 -0.08 -0.55 8.40 8.53 1ny9A3 ALA 193 HA 0.50 -0.07 0.37 -0.75 4.34 4.38 1ny9A3 ALA 193 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 1ny9A3 GLU 194 H 0.18 0.80 -0.17 -0.55 8.60 8.87 1ny9A3 GLU 194 HA 0.19 -0.06 0.35 -0.75 4.29 4.02 1ny9A3 GLU 194 HB2 0.17 0.01 0.10 -0.04 2.09 2.33 1ny9A3 GLU 194 HB3 0.12 0.15 0.15 -0.04 1.99 2.37 1ny9A3 GLU 194 HG2 0.10 -0.01 -0.02 -0.04 2.34 2.37 1ny9A3 GLU 194 HG3 0.07 -0.05 -0.06 -0.04 2.34 2.26 1ny9A3 ASP 195 H 0.16 0.74 -0.11 -0.55 8.40 8.64 1ny9A3 ASP 195 HA 0.07 -0.04 0.39 -0.75 4.63 4.30 1ny9A3 ASP 195 HB2 0.12 0.09 0.14 -0.04 2.71 3.02 1ny9A3 ASP 195 HB3 0.17 0.03 0.10 -0.04 2.70 2.95 1ny9A3 HIS 196 H 0.31 1.17 -0.02 -0.55 8.41 9.32 1ny9A3 HIS 196 HA 0.04 -0.06 0.35 -0.75 4.63 4.21 1ny9A3 HIS 196 HB2 0.13 0.00 0.05 -0.04 3.26 3.40 1ny9A3 HIS 196 HB3 0.25 0.12 0.22 -0.04 3.20 3.75 1ny9A3 HIS 196 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.87 1ny9A3 HIS 196 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 1ny9A3 ARG 197 H 0.20 0.74 -0.07 -0.55 8.46 8.79 1ny9A3 ARG 197 HA -0.46 -0.07 0.36 -0.75 4.34 3.42 1ny9A3 ARG 197 HB2 0.25 -0.01 0.07 -0.04 1.90 2.17 1ny9A3 ARG 197 HB3 -0.00 0.18 0.10 -0.04 1.80 2.03 1ny9A3 ARG 197 HG2 -0.21 0.02 -0.26 -0.04 1.67 1.17 1ny9A3 ARG 197 HG3 -0.26 -0.09 -0.05 -0.04 1.67 1.23 1ny9A3 ARG 197 HD2 -0.56 -0.10 -0.27 -0.04 3.22 2.24 1ny9A3 ARG 197 HD3 -0.15 -0.03 -0.13 -0.04 3.22 2.87 1ny9A3 GLN 198 H -0.01 0.64 -0.27 -0.55 8.47 8.28 1ny9A3 GLN 198 HA -0.09 -0.06 0.36 -0.75 4.36 3.82 1ny9A3 GLN 198 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 1ny9A3 GLN 198 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1ny9A3 GLN 198 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.29 1ny9A3 GLN 198 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 1ny9A3 GLN 198 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 1ny9A3 GLN 198 HE22 -0.10 -0.00 -0.04 -0.04 7.69 7.51 1ny9A3 GLY 199 H -0.06 0.72 -0.20 -0.55 8.43 8.35 1ny9A3 GLY 199 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 1ny9A3 GLY 199 HA3 -0.05 0.01 0.30 -0.51 4.01 3.76 1ny9A3 ILE 200 H -0.23 0.43 -0.21 -0.55 8.25 7.69 1ny9A3 ILE 200 HA -0.14 0.01 0.45 -0.75 4.18 3.74 1ny9A3 ILE 200 HB -0.27 0.05 0.18 -0.04 1.89 1.81 1ny9A3 ILE 200 HG12 -0.33 -0.05 0.01 -0.04 1.49 1.08 1ny9A3 ILE 200 HG13 -0.52 0.27 0.09 -0.04 1.21 1.01 1ny9A3 ILE 200 HG23 -0.16 -0.01 -0.04 -0.04 0.93 0.68 1ny9A3 ILE 200 HD13 -0.69 -0.04 -0.03 -0.04 0.88 0.08 1ny9A3 ALA 201 H -0.17 0.51 -0.02 -0.55 8.40 8.17 1ny9A3 ALA 201 HA -0.11 0.26 0.17 -0.75 4.34 3.91 1ny9A3 ALA 201 HB3 -0.10 -0.02 -0.07 -0.04 1.41 1.18 1ny9A3 ARG 202 H -0.16 0.56 -0.46 -0.55 8.46 7.85 1ny9A3 ARG 202 HA -0.30 -0.05 0.35 -0.75 4.34 3.58 1ny9A3 ARG 202 HB2 -0.13 0.04 0.08 -0.04 1.90 1.84 1ny9A3 ARG 202 HB3 -0.14 0.18 0.11 -0.04 1.80 1.91 1ny9A3 ARG 202 HG2 -0.13 -0.08 -0.01 -0.04 1.67 1.41 1ny9A3 ARG 202 HG3 -0.18 0.01 -0.12 -0.04 1.67 1.33 1ny9A3 ARG 202 HD2 -0.30 0.02 0.15 -0.04 3.22 3.06 1ny9A3 ARG 202 HD3 -0.18 -0.02 0.04 -0.04 3.22 3.02 1ny9A3 ASN 203 H -0.21 0.51 -0.39 -0.55 8.53 7.89 1ny9A3 ASN 203 HA -0.36 -0.01 0.51 -0.75 4.76 4.16 1ny9A3 ASN 203 HB2 -0.13 0.10 0.16 -0.04 2.88 2.97 1ny9A3 ASN 203 HB3 -0.27 -0.10 0.08 -0.04 2.79 2.46 1ny9A3 ASN 203 HD21 -0.08 0.03 0.23 -0.04 7.03 7.17 1ny9A3 ASN 203 HD22 -0.07 -0.11 0.02 -0.04 7.74 7.54 1ny9A3 HIS 204 H -0.22 0.28 -0.09 -0.55 8.41 7.83 1ny9A3 HIS 204 HA -0.14 0.07 0.51 -0.75 4.63 4.32 1ny9A3 HIS 204 HB2 -0.01 0.02 0.02 -0.04 3.26 3.26 1ny9A3 HIS 204 HB3 0.05 -0.09 0.17 -0.04 3.20 3.29 1ny9A3 HIS 204 HD2 -0.02 -0.04 -0.15 -0.04 6.97 6.72 1ny9A3 HIS 204 HE1 0.04 -0.09 0.06 -0.04 7.75 7.71 1ny9A3 TYR 205 H -0.56 0.57 0.16 -0.55 8.29 7.91 1ny9A3 TYR 205 HA -0.05 -0.01 0.34 -0.75 4.56 4.09 1ny9A3 TYR 205 HB2 -0.00 0.17 0.01 -0.04 3.06 3.20 1ny9A3 TYR 205 HB3 -0.03 -0.17 0.18 -0.04 2.98 2.92 1ny9A3 TYR 205 HD2 -0.00 0.02 -0.20 -0.04 7.15 6.92 1ny9A3 TYR 205 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.73 1ny9A3 ASP 206 H 0.14 0.03 0.14 -0.55 8.40 8.17 1ny9A3 ASP 206 HA 0.02 -0.09 0.41 -0.75 4.63 4.21 1ny9A3 ASP 206 HB2 0.06 -0.01 -0.03 -0.04 2.71 2.69 1ny9A3 ASP 206 HB3 0.04 0.26 0.05 -0.04 2.70 3.02 1ny9A3 CYS 207 H -0.04 0.15 0.04 -0.55 8.50 8.11 1ny9A3 CYS 207 HA -0.09 0.09 0.57 -0.75 4.58 4.39 1ny9A3 CYS 207 HB2 -0.18 -0.01 -0.04 -0.04 2.97 2.71 1ny9A3 CYS 207 HB3 -0.11 0.18 -0.38 -0.04 2.97 2.61 1ny9A3 GLY 208 H -0.09 0.20 0.12 -0.55 8.43 8.12 1ny9A3 GLY 208 HA2 -0.12 0.27 0.93 -0.51 4.01 4.58 1ny9A3 GLY 208 HA3 -0.03 0.01 0.34 -0.51 4.01 3.81 1ny9A3 TYR 209 H -0.06 0.31 0.16 -0.55 8.29 8.14 1ny9A3 TYR 209 HA 0.08 0.11 0.36 -0.75 4.56 4.36 1ny9A3 TYR 209 HB2 0.01 -0.01 0.15 -0.04 3.06 3.16 1ny9A3 TYR 209 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 1ny9A3 TYR 209 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.10 1ny9A3 TYR 209 HE2 -0.18 0.04 -0.07 -0.04 6.85 6.59 1ny9A3 GLU 210 H 0.11 0.05 -0.42 -0.55 8.60 7.79 1ny9A3 GLU 210 HA 0.07 0.13 0.41 -0.75 4.29 4.14 1ny9A3 GLU 210 HB2 0.03 -0.07 0.06 -0.04 2.09 2.08 1ny9A3 GLU 210 HB3 0.03 0.08 0.00 -0.04 1.99 2.06 1ny9A3 GLU 210 HG2 0.05 0.08 0.02 -0.04 2.34 2.44 1ny9A3 GLU 210 HG3 0.08 -0.11 0.06 -0.04 2.34 2.33 1ny9A3 MET 211 H 0.02 0.08 -0.11 -0.55 8.47 7.91 1ny9A3 MET 211 HA -0.00 0.06 0.40 -0.75 4.52 4.22 1ny9A3 MET 211 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1ny9A3 MET 211 HB3 -0.04 0.06 0.08 -0.04 2.03 2.09 1ny9A3 MET 211 HG2 -0.01 0.04 0.03 -0.04 2.63 2.65 1ny9A3 MET 211 HG3 -0.01 -0.12 0.12 -0.04 2.56 2.50 1ny9A3 MET 211 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.01 1ny9A3 HIS 212 H 0.09 0.45 -0.43 -0.55 8.41 7.97 1ny9A3 HIS 212 HA -0.06 0.03 0.41 -0.75 4.63 4.25 1ny9A3 HIS 212 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 1ny9A3 HIS 212 HB3 0.07 0.17 0.11 -0.04 3.20 3.50 1ny9A3 HIS 212 HD2 -0.03 -0.08 0.07 -0.04 6.97 6.89 1ny9A3 HIS 212 HE1 0.14 0.05 0.01 -0.04 7.75 7.91 1ny9A3 THR 213 H 0.11 0.48 -0.17 -0.55 8.28 8.15 1ny9A3 THR 213 HA -0.00 -0.01 0.39 -0.75 4.39 4.02 1ny9A3 THR 213 HB 0.03 0.11 0.12 -0.04 4.32 4.54 1ny9A3 THR 213 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.15 1ny9A3 CYS 214 H 0.02 0.42 -0.38 -0.55 8.50 8.01 1ny9A3 CYS 214 HA -0.01 0.00 0.39 -0.75 4.58 4.21 1ny9A3 CYS 214 HB2 -0.01 0.00 0.13 -0.04 2.97 3.05 1ny9A3 CYS 214 HB3 -0.03 0.17 0.12 -0.04 2.97 3.19 1ny9A3 LEU 215 H -0.03 0.44 -0.29 -0.55 8.37 7.94 1ny9A3 LEU 215 HA -0.11 -0.02 0.43 -0.75 4.35 3.89 1ny9A3 LEU 215 HB2 -0.06 0.25 0.17 -0.04 1.64 1.96 1ny9A3 LEU 215 HB3 -0.33 -0.06 -0.03 -0.04 1.64 1.19 1ny9A3 LEU 215 HG -0.09 -0.06 0.03 -0.04 1.64 1.48 1ny9A3 LEU 215 HD13 -0.09 -0.00 0.04 -0.04 0.93 0.84 1ny9A3 LEU 215 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1ny9A3 GLY 216 H -0.09 0.36 -0.36 -0.55 8.43 7.79 1ny9A3 GLY 216 HA2 -0.19 -0.02 0.31 -0.51 4.01 3.59 1ny9A3 GLY 216 HA3 -0.07 0.10 0.30 -0.51 4.01 3.83 1ny9A3 GLU 217 H -0.02 0.39 -0.42 -0.55 8.60 8.00 1ny9A3 GLU 217 HA 0.03 0.03 0.42 -0.75 4.29 4.01 1ny9A3 GLU 217 HB2 -0.01 0.25 0.22 -0.04 2.09 2.50 1ny9A3 GLU 217 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1ny9A3 GLU 217 HG2 -0.00 0.06 0.06 -0.04 2.34 2.41 1ny9A3 GLU 217 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1ny9A3 MET 218 H -0.01 0.40 -0.01 -0.55 8.47 8.31 1ny9A3 MET 218 HA 0.06 -0.10 0.46 -0.75 4.52 4.19 1ny9A3 MET 218 HB2 -0.04 0.12 0.09 -0.04 2.15 2.28 1ny9A3 MET 218 HB3 -0.19 -0.09 0.13 -0.04 2.03 1.84 1ny9A3 MET 218 HG2 -0.10 0.17 0.16 -0.04 2.63 2.82 1ny9A3 MET 218 HG3 -0.32 0.01 0.05 -0.04 2.56 2.26 1ny9A3 MET 218 HE3 -0.04 0.02 0.00 -0.04 2.10 2.04 1ny9A3 TYR 219 H 0.27 0.60 -0.39 -0.55 8.29 8.22 1ny9A3 TYR 219 HA 0.06 -0.06 0.29 -0.75 4.56 4.10 1ny9A3 TYR 219 HB2 0.03 0.22 0.09 -0.04 3.06 3.36 1ny9A3 TYR 219 HB3 0.04 -0.07 0.03 -0.04 2.98 2.94 1ny9A3 TYR 219 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 1ny9A3 TYR 219 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1ny9A3 VAL 220 H 0.13 0.23 -1.00 -0.55 8.24 7.05 1ny9A3 VAL 220 HA 0.07 0.04 0.63 -0.75 4.13 4.13 1ny9A3 VAL 220 HB 0.07 0.06 0.01 -0.04 2.12 2.22 1ny9A3 VAL 220 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1ny9A3 VAL 220 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 1ny9A3 SER 221 H 0.07 1.36 0.43 -0.55 8.46 9.78 1ny9A3 SER 221 HA 0.04 0.09 0.53 -0.75 4.49 4.39 1ny9A3 SER 221 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 1ny9A3 SER 221 HB3 0.04 0.01 0.12 -0.04 3.93 4.05 1ny9A3 ASP 222 H 0.10 0.26 -0.15 -0.55 8.40 8.05 1ny9A3 ASP 222 HA 0.09 0.23 0.94 -0.75 4.63 5.14 1ny9A3 ASP 222 HB2 0.20 0.02 0.31 -0.04 2.71 3.20 1ny9A3 ASP 222 HB3 0.28 -0.10 0.17 -0.04 2.70 3.01 1ny9A3 GLU 223 H 0.06 0.33 -0.02 -0.55 8.60 8.43 1ny9A3 GLU 223 HA 0.05 0.04 0.26 -0.75 4.29 3.88 1ny9A3 GLU 223 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1ny9A3 GLU 223 HB3 0.03 0.08 0.09 -0.04 1.99 2.15 1ny9A3 GLU 223 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 1ny9A3 GLU 223 HG3 0.03 -0.00 -0.17 -0.04 2.34 2.15 1ny9A3 ARG 224 H 0.09 -0.06 -0.93 -0.55 8.46 7.01 1ny9A3 ARG 224 HA -0.05 0.11 0.43 -0.75 4.34 4.08 1ny9A3 ARG 224 HB2 -0.02 0.04 0.04 -0.04 1.90 1.91 1ny9A3 ARG 224 HB3 0.09 -0.07 0.08 -0.04 1.80 1.86 1ny9A3 ARG 224 HG2 -0.18 0.01 -0.03 -0.04 1.67 1.43 1ny9A3 ARG 224 HG3 -0.70 0.01 -0.28 -0.04 1.67 0.66 1ny9A3 ARG 224 HD2 -0.29 0.01 -0.05 -0.04 3.22 2.85 1ny9A3 ARG 224 HD3 -0.28 0.00 -0.05 -0.04 3.22 2.86 1ny9A3 PHE 225 H 0.30 0.20 0.04 -0.55 8.34 8.32 1ny9A3 PHE 225 HA -0.01 0.09 0.54 -0.75 4.62 4.49 1ny9A3 PHE 225 HB2 0.04 0.08 0.15 -0.04 3.15 3.38 1ny9A3 PHE 225 HB3 0.01 -0.01 -0.07 -0.04 3.06 2.95 1ny9A3 PHE 225 HD2 0.03 -0.02 0.04 -0.04 7.28 7.29 1ny9A3 PHE 225 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1ny9A3 PHE 225 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 1ny9A3 THR 226 H 0.16 0.51 -0.00 -0.55 8.28 8.39 1ny9A3 THR 226 HA -0.04 -0.02 0.33 -0.75 4.39 3.89 1ny9A3 THR 226 HB 0.06 -0.03 -0.13 -0.04 4.32 4.18 1ny9A3 THR 226 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1ny9A3 ARG 227 H 0.01 0.30 -0.36 -0.55 8.46 7.86 1ny9A3 ARG 227 HA -0.01 -0.02 0.30 -0.75 4.34 3.85 1ny9A3 ARG 227 HB2 -0.03 0.22 0.12 -0.04 1.90 2.17 1ny9A3 ARG 227 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.67 1ny9A3 ARG 227 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1ny9A3 ARG 227 HG3 0.00 -0.05 0.13 -0.04 1.67 1.71 1ny9A3 ARG 227 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1ny9A3 ARG 227 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1ny9A3 ASN 228 H -0.05 0.30 -0.34 -0.55 8.53 7.89 1ny9A3 ASN 228 HA -0.05 0.04 0.49 -0.75 4.76 4.49 1ny9A3 ASN 228 HB2 -0.08 0.01 0.21 -0.04 2.88 2.98 1ny9A3 ASN 228 HB3 -0.07 -0.06 0.04 -0.04 2.79 2.67 1ny9A3 ASN 228 HD21 -0.11 -0.05 0.02 -0.04 7.03 6.85 1ny9A3 ASN 228 HD22 -0.13 -0.03 0.02 -0.04 7.74 7.56 1ny9A3 ILE 229 H -0.05 0.71 0.05 -0.55 8.25 8.41 1ny9A3 ILE 229 HA -0.07 0.02 0.42 -0.75 4.18 3.79 1ny9A3 ILE 229 HB -0.22 0.00 0.14 -0.04 1.89 1.77 1ny9A3 ILE 229 HG12 -0.10 -0.02 -0.01 -0.04 1.49 1.33 1ny9A3 ILE 229 HG13 -0.02 0.09 0.05 -0.04 1.21 1.29 1ny9A3 ILE 229 HG23 -0.35 -0.02 -0.14 -0.04 0.93 0.38 1ny9A3 ILE 229 HD13 -0.51 -0.02 -0.16 -0.04 0.88 0.15 1ny9A3 ASP 230 H -0.08 0.54 0.07 -0.55 8.40 8.38 1ny9A3 ASP 230 HA -0.04 0.01 0.46 -0.75 4.63 4.31 1ny9A3 ASP 230 HB2 -0.04 -0.08 0.19 -0.04 2.71 2.74 1ny9A3 ASP 230 HB3 -0.02 0.15 0.01 -0.04 2.70 2.79 1ny9A3 ALA 231 H -0.04 0.20 -1.03 -0.55 8.40 6.99 1ny9A3 ALA 231 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1ny9A3 ALA 231 HB3 -0.02 0.09 0.13 -0.04 1.41 1.56 1ny9A3 ALA 232 H -0.03 0.39 -0.31 -0.55 8.40 7.91 1ny9A3 ALA 232 HA -0.01 0.07 0.56 -0.75 4.34 4.20 1ny9A3 ALA 232 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1ny9A3 LYS 233 H -0.02 0.52 -0.56 -0.55 8.42 7.81 1ny9A3 LYS 233 HA -0.01 0.08 0.39 -0.75 4.32 4.03 1ny9A3 LYS 233 HB2 -0.01 -0.11 -0.39 -0.04 1.87 1.32 1ny9A3 LYS 233 HB3 -0.01 -0.10 -0.06 -0.04 1.79 1.58 1ny9A3 LYS 233 HG2 -0.01 0.18 0.32 -0.04 1.46 1.91 1ny9A3 LYS 233 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.32 1ny9A3 LYS 233 HD2 -0.03 -0.08 0.00 -0.04 1.69 1.54 1ny9A3 LYS 233 HD3 -0.02 0.04 0.07 -0.04 1.68 1.73 1ny9A3 LYS 233 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1ny9A3 LYS 233 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1ny9A3 PRO 234 HA 0.00 0.09 0.59 -0.51 4.44 4.61 1ny9A3 PRO 234 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1ny9A3 PRO 234 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1ny9A3 PRO 234 HG2 0.00 0.03 0.13 -0.04 2.03 2.14 1ny9A3 PRO 234 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1ny9A3 PRO 234 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 1ny9A3 PRO 234 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 1ny9A3 GLY 235 H 0.02 0.19 0.24 -0.55 8.43 8.33 1ny9A3 GLY 235 HA2 0.05 -0.03 0.40 -0.51 4.01 3.91 1ny9A3 GLY 235 HA3 0.04 0.22 0.50 -0.51 4.01 4.26 1ny9A3 LEU 236 H 0.02 0.32 -0.75 -0.55 8.37 7.41 1ny9A3 LEU 236 HA 0.07 0.08 0.30 -0.75 4.35 4.05 1ny9A3 LEU 236 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.59 1ny9A3 LEU 236 HB3 0.00 0.11 -0.07 -0.04 1.64 1.65 1ny9A3 LEU 236 HG -0.01 -0.24 0.02 -0.04 1.64 1.37 1ny9A3 LEU 236 HD13 -0.02 -0.03 -0.34 -0.04 0.93 0.50 1ny9A3 LEU 236 HD23 -0.02 0.11 -0.07 -0.04 0.89 0.87 1ny9A3 ALA 237 H 0.03 0.12 -0.24 -0.55 8.40 7.76 1ny9A3 ALA 237 HA 0.06 0.05 0.36 -0.75 4.34 4.06 1ny9A3 ALA 237 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1ny9A3 ALA 238 H 0.09 0.06 -0.16 -0.55 8.40 7.85 1ny9A3 ALA 238 HA 0.10 0.06 0.37 -0.75 4.34 4.12 1ny9A3 ALA 238 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 1ny9A3 TYR 239 H 0.22 0.56 -0.29 -0.55 8.29 8.24 1ny9A3 TYR 239 HA 0.05 0.02 0.42 -0.75 4.56 4.30 1ny9A3 TYR 239 HB2 0.05 0.02 0.06 -0.04 3.06 3.15 1ny9A3 TYR 239 HB3 0.08 0.10 0.16 -0.04 2.98 3.28 1ny9A3 TYR 239 HD2 0.11 0.05 -0.17 -0.04 7.15 7.09 1ny9A3 TYR 239 HE2 0.00 0.08 -0.09 -0.04 6.85 6.80 1ny9A3 MET 240 H 0.37 0.76 -0.05 -0.55 8.47 8.99 1ny9A3 MET 240 HA 0.34 -0.02 0.39 -0.75 4.52 4.47 1ny9A3 MET 240 HB2 0.35 0.15 0.22 -0.04 2.15 2.83 1ny9A3 MET 240 HB3 0.27 -0.06 -0.01 -0.04 2.03 2.19 1ny9A3 MET 240 HG2 0.15 -0.05 0.01 -0.04 2.63 2.70 1ny9A3 MET 240 HG3 0.46 0.02 0.02 -0.04 2.56 3.02 1ny9A3 MET 240 HE3 -0.31 -0.01 -0.06 -0.04 2.10 1.68 1ny9A3 ARG 241 H 0.17 0.74 -0.18 -0.55 8.46 8.64 1ny9A3 ARG 241 HA -0.00 -0.08 0.37 -0.75 4.34 3.88 1ny9A3 ARG 241 HB2 0.13 0.08 0.10 -0.04 1.90 2.17 1ny9A3 ARG 241 HB3 0.05 0.17 0.15 -0.04 1.80 2.13 1ny9A3 ARG 241 HG2 0.01 -0.11 0.05 -0.04 1.67 1.58 1ny9A3 ARG 241 HG3 0.06 0.07 -0.03 -0.04 1.67 1.72 1ny9A3 ARG 241 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.08 1ny9A3 ARG 241 HD3 0.02 0.01 -0.06 -0.04 3.22 3.16 1ny9A3 ASP 242 H -0.03 0.52 -0.29 -0.55 8.40 8.05 1ny9A3 ASP 242 HA -0.07 -0.04 0.41 -0.75 4.63 4.18 1ny9A3 ASP 242 HB2 -0.21 0.20 0.27 -0.04 2.71 2.92 1ny9A3 ASP 242 HB3 -0.20 -0.12 0.01 -0.04 2.70 2.35 1ny9A3 ALA 243 H -0.17 0.57 -0.16 -0.55 8.40 8.10 1ny9A3 ALA 243 HA -0.13 0.02 0.37 -0.75 4.34 3.84 1ny9A3 ALA 243 HB3 0.08 0.00 0.10 -0.04 1.41 1.55 1ny9A3 ILE 244 H -0.03 0.76 -0.06 -0.55 8.25 8.38 1ny9A3 ILE 244 HA -0.16 -0.01 0.36 -0.75 4.18 3.61 1ny9A3 ILE 244 HB -0.08 0.11 0.17 -0.04 1.89 2.05 1ny9A3 ILE 244 HG12 -0.05 0.24 -0.10 -0.04 1.49 1.54 1ny9A3 ILE 244 HG13 -0.14 -0.05 -0.07 -0.04 1.21 0.91 1ny9A3 ILE 244 HG23 -0.21 -0.00 -0.21 -0.04 0.93 0.47 1ny9A3 ILE 244 HD13 -0.17 -0.02 -0.05 -0.04 0.88 0.59 1ny9A3 LEU 245 H -0.06 0.51 -0.05 -0.55 8.37 8.22 1ny9A3 LEU 245 HA -0.05 -0.02 0.40 -0.75 4.35 3.93 1ny9A3 LEU 245 HB2 -0.05 0.14 0.13 -0.04 1.64 1.83 1ny9A3 LEU 245 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1ny9A3 LEU 245 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 1ny9A3 LEU 245 HD13 -0.04 0.06 0.04 -0.04 0.93 0.95 1ny9A3 LEU 245 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 1ny9A3 ALA 246 H -0.07 0.50 -0.23 -0.55 8.40 8.06 1ny9A3 ALA 246 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1ny9A3 ALA 246 HB3 -0.07 0.02 0.03 -0.04 1.41 1.36 1ny9A3 ASN 247 H -0.04 0.54 -0.15 -0.55 8.53 8.33 1ny9A3 ASN 247 HA -0.05 0.00 0.36 -0.75 4.76 4.32 1ny9A3 ASN 247 HB2 0.05 0.11 0.17 -0.04 2.88 3.16 1ny9A3 ASN 247 HB3 0.06 0.04 0.07 -0.04 2.79 2.91 1ny9A3 ASN 247 HD21 0.34 -0.01 -0.20 -0.04 7.03 7.13 1ny9A3 ASN 247 HD22 0.36 -0.03 -0.14 -0.04 7.74 7.89 1ny9A3 ALA 248 H -0.05 0.59 -0.17 -0.55 8.40 8.22 1ny9A3 ALA 248 HA -0.38 -0.05 0.45 -0.75 4.34 3.60 1ny9A3 ALA 248 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1ny9A3 VAL 249 H -0.08 1.08 0.02 -0.55 8.24 8.71 1ny9A3 VAL 249 HA -0.07 -0.05 0.37 -0.75 4.13 3.63 1ny9A3 VAL 249 HB -0.08 0.13 0.20 -0.04 2.12 2.33 1ny9A3 VAL 249 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.72 1ny9A3 VAL 249 HG23 -0.05 -0.05 0.01 -0.04 0.95 0.82 1ny9A3 ARG 250 H -0.16 0.58 -0.18 -0.55 8.46 8.15 1ny9A3 ARG 250 HA -0.14 0.01 0.39 -0.75 4.34 3.85 1ny9A3 ARG 250 HB2 -0.25 -0.06 0.08 -0.04 1.90 1.63 1ny9A3 ARG 250 HB3 -0.16 -0.06 0.09 -0.04 1.80 1.63 1ny9A3 ARG 250 HG2 -0.22 0.15 0.16 -0.04 1.67 1.72 1ny9A3 ARG 250 HG3 -0.70 0.15 -0.06 -0.04 1.67 1.02 1ny9A3 ARG 250 HD2 -0.41 -0.03 -0.06 -0.04 3.22 2.68 1ny9A3 ARG 250 HD3 -0.18 -0.06 -0.03 -0.04 3.22 2.91 1ny9A3 HIS 251 H -0.24 0.20 -0.78 -0.55 8.41 7.04 1ny9A3 HIS 251 HA -0.14 0.09 0.73 -0.75 4.63 4.56 1ny9A3 HIS 251 HB2 -0.82 0.03 0.24 -0.04 3.26 2.66 1ny9A3 HIS 251 HB3 -0.47 -0.13 -0.03 -0.04 3.20 2.52 1ny9A3 HIS 251 HD2 -0.02 0.00 -0.02 -0.04 6.97 6.89 1ny9A3 HIS 251 HE1 0.07 -0.07 -0.06 -0.04 7.75 7.64 1ny9A3 THR 252 H -0.13 0.93 0.27 -0.55 8.28 8.80 1ny9A3 THR 252 HA -0.03 -0.13 0.35 -0.75 4.39 3.83 1ny9A3 THR 252 HB -0.04 0.19 -0.42 -0.04 4.32 4.00 1ny9A3 THR 252 HG23 -0.01 -0.05 0.01 -0.04 1.22 1.13 1ny9A3 PRO 253 HA 0.05 0.23 0.33 -0.51 4.44 4.54 1ny9A3 PRO 253 HB2 0.07 0.01 0.07 -0.04 2.28 2.40 1ny9A3 PRO 253 HB3 0.13 0.04 0.02 -0.04 2.02 2.18 1ny9A3 PRO 253 HG2 0.09 0.00 0.06 -0.04 2.03 2.14 1ny9A3 PRO 253 HG3 0.23 -0.12 0.07 -0.04 2.03 2.17 1ny9A3 PRO 253 HD2 0.04 0.09 0.10 -0.04 3.68 3.87 1ny9A3 PRO 253 HD3 0.01 0.10 0.08 -0.04 3.65 3.80