============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 33.415 12.072 48.617 -99.200 -91.000 TYR 14 0.840 21.541 22.313 41.565 -99.200 -91.000 HIS 44 0.900 10.604 16.506 33.532 -99.200 -91.000 PHE 48 1.000 12.374 16.487 39.860 -99.200 -91.000 HIS 70 0.900 15.154 -0.616 40.939 -99.200 -91.000 PHE 72 1.000 22.873 5.822 37.995 -99.200 -91.000 TRP 79 1.040 27.730 13.000 31.954 -99.200 -91.000 TRP6 79 1.020 28.444 13.383 34.191 -99.200 -91.000 PHE 88 1.000 13.336 13.197 44.199 -99.200 -91.000 PHE 91 1.000 10.611 18.998 44.462 -99.200 -91.000 HIS 95 0.900 9.608 18.317 52.234 -99.200 -91.000 TRP 123 1.040 29.941 6.154 32.500 -99.200 -91.000 TRP6 123 1.020 29.047 8.282 33.009 -99.200 -91.000 TRP 130 1.040 31.994 16.527 38.427 -99.200 -91.000 TRP6 130 1.020 29.633 16.635 38.608 -99.200 -91.000 PHE 133 1.000 26.725 18.369 34.741 -99.200 -91.000 PHE 136 1.000 24.461 14.550 27.260 -99.200 -91.000 PHE 137 1.000 23.384 17.761 30.818 -99.200 -91.000 HIS 138 0.900 29.997 24.408 25.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nl9A1 ASP 172 HA 0.07 -0.03 0.22 -0.75 4.63 4.14 2nl9A1 ASP 172 HB2 0.03 0.12 0.07 -0.04 2.71 2.90 2nl9A1 ASP 172 HB3 0.11 -0.02 0.14 -0.04 2.70 2.89 2nl9A1 ASP 173 H 0.07 0.22 0.12 -0.55 8.40 8.26 2nl9A1 ASP 173 HA 0.08 0.11 0.32 -0.75 4.63 4.39 2nl9A1 ASP 173 HB2 0.07 -0.02 0.14 -0.04 2.71 2.85 2nl9A1 ASP 173 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2nl9A1 LEU 174 H 0.11 0.14 -0.11 -0.55 8.37 7.97 2nl9A1 LEU 174 HA 0.17 0.09 0.36 -0.75 4.35 4.21 2nl9A1 LEU 174 HB2 0.11 0.06 0.06 -0.04 1.64 1.83 2nl9A1 LEU 174 HB3 0.13 0.00 0.02 -0.04 1.64 1.75 2nl9A1 LEU 174 HG 0.17 -0.02 -0.25 -0.04 1.64 1.50 2nl9A1 LEU 174 HD13 0.21 -0.01 0.00 -0.04 0.93 1.09 2nl9A1 LEU 174 HD23 0.08 0.03 -0.04 -0.04 0.89 0.91 2nl9A1 TYR 175 H 0.22 0.11 -0.26 -0.55 8.29 7.81 2nl9A1 TYR 175 HA 0.11 0.00 0.46 -0.75 4.56 4.38 2nl9A1 TYR 175 HB2 0.06 0.00 0.06 -0.04 3.06 3.13 2nl9A1 TYR 175 HB3 0.05 0.00 0.09 -0.04 2.98 3.08 2nl9A1 TYR 175 HD2 0.05 0.04 -0.13 -0.04 7.15 7.07 2nl9A1 TYR 175 HE2 0.04 0.01 -0.10 -0.04 6.85 6.77 2nl9A1 ARG 176 H 0.18 0.69 -0.09 -0.55 8.46 8.68 2nl9A1 ARG 176 HA -0.02 0.02 0.30 -0.75 4.34 3.89 2nl9A1 ARG 176 HB2 0.13 0.05 0.05 -0.04 1.90 2.09 2nl9A1 ARG 176 HB3 0.08 0.05 0.12 -0.04 1.80 2.01 2nl9A1 ARG 176 HG2 0.01 -0.02 -0.28 -0.04 1.67 1.33 2nl9A1 ARG 176 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.64 2nl9A1 ARG 176 HD2 0.05 0.03 -0.04 -0.04 3.22 3.22 2nl9A1 ARG 176 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2nl9A1 GLN 177 H 0.06 0.71 -0.03 -0.55 8.47 8.67 2nl9A1 GLN 177 HA -0.05 0.05 0.47 -0.75 4.36 4.08 2nl9A1 GLN 177 HB2 0.05 0.05 0.13 -0.04 2.15 2.33 2nl9A1 GLN 177 HB3 0.14 0.03 0.16 -0.04 2.02 2.31 2nl9A1 GLN 177 HG2 -0.19 -0.02 -0.21 -0.04 2.40 1.94 2nl9A1 GLN 177 HG3 -0.09 -0.01 0.06 -0.04 2.39 2.31 2nl9A1 GLN 177 HE21 0.23 -0.00 -0.04 -0.04 6.97 7.12 2nl9A1 GLN 177 HE22 0.34 0.03 -0.01 -0.04 7.69 8.01 2nl9A1 SER 178 H 0.11 0.57 -0.17 -0.55 8.46 8.43 2nl9A1 SER 178 HA 0.06 0.01 0.43 -0.75 4.49 4.24 2nl9A1 SER 178 HB2 0.10 0.06 0.18 -0.04 3.95 4.25 2nl9A1 SER 178 HB3 0.41 -0.05 0.02 -0.04 3.93 4.27 2nl9A1 LEU 179 H -0.23 0.68 -0.09 -0.55 8.37 8.19 2nl9A1 LEU 179 HA -0.14 -0.01 0.39 -0.75 4.35 3.84 2nl9A1 LEU 179 HB2 -0.73 0.00 0.08 -0.04 1.64 0.95 2nl9A1 LEU 179 HB3 -0.26 0.13 0.09 -0.04 1.64 1.56 2nl9A1 LEU 179 HG -0.08 -0.01 -0.20 -0.04 1.64 1.32 2nl9A1 LEU 179 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2nl9A1 LEU 179 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2nl9A1 GLU 180 H -0.12 0.55 -0.24 -0.55 8.60 8.24 2nl9A1 GLU 180 HA -0.07 0.01 0.45 -0.75 4.29 3.93 2nl9A1 GLU 180 HB2 -0.07 0.05 0.14 -0.04 2.09 2.17 2nl9A1 GLU 180 HB3 -0.12 0.11 0.21 -0.04 1.99 2.15 2nl9A1 GLU 180 HG2 -0.09 -0.01 -0.05 -0.04 2.34 2.16 2nl9A1 GLU 180 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 2nl9A1 ILE 181 H -0.26 0.51 -0.09 -0.55 8.25 7.86 2nl9A1 ILE 181 HA -0.22 0.04 0.33 -0.75 4.18 3.57 2nl9A1 ILE 181 HB -0.80 0.07 0.17 -0.04 1.89 1.29 2nl9A1 ILE 181 HG12 -0.47 0.05 0.05 -0.04 1.49 1.08 2nl9A1 ILE 181 HG13 -0.45 0.13 0.14 -0.04 1.21 0.99 2nl9A1 ILE 181 HG23 -0.77 -0.02 -0.21 -0.04 0.93 -0.10 2nl9A1 ILE 181 HD13 -1.46 -0.05 -0.04 -0.04 0.88 -0.71 2nl9A1 ILE 182 H -0.13 0.61 -0.09 -0.55 8.25 8.09 2nl9A1 ILE 182 HA 0.06 0.04 0.37 -0.75 4.18 3.90 2nl9A1 ILE 182 HB 0.03 0.07 0.14 -0.04 1.89 2.08 2nl9A1 ILE 182 HG12 0.19 -0.01 -0.02 -0.04 1.49 1.61 2nl9A1 ILE 182 HG13 0.06 0.01 0.04 -0.04 1.21 1.28 2nl9A1 ILE 182 HG23 0.11 -0.02 -0.09 -0.04 0.93 0.89 2nl9A1 ILE 182 HD13 0.28 -0.03 -0.10 -0.04 0.88 0.99 2nl9A1 SER 183 H -0.03 0.69 -0.13 -0.55 8.46 8.43 2nl9A1 SER 183 HA 0.01 -0.06 0.37 -0.75 4.49 4.06 2nl9A1 SER 183 HB2 -0.03 0.13 0.15 -0.04 3.95 4.15 2nl9A1 SER 183 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 2nl9A1 ARG 184 H -0.03 0.62 -0.16 -0.55 8.46 8.34 2nl9A1 ARG 184 HA -0.01 0.00 0.41 -0.75 4.34 4.00 2nl9A1 ARG 184 HB2 -0.03 0.11 0.19 -0.04 1.90 2.13 2nl9A1 ARG 184 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2nl9A1 ARG 184 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.61 2nl9A1 ARG 184 HG3 -0.04 0.17 0.15 -0.04 1.67 1.91 2nl9A1 ARG 184 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2nl9A1 ARG 184 HD3 -0.05 -0.02 0.40 -0.04 3.22 3.51 2nl9A1 TYR 185 H 0.11 0.54 -0.13 -0.55 8.29 8.27 2nl9A1 TYR 185 HA -0.01 0.04 0.34 -0.75 4.56 4.18 2nl9A1 TYR 185 HB2 -0.02 0.01 0.08 -0.04 3.06 3.09 2nl9A1 TYR 185 HB3 0.00 0.05 0.12 -0.04 2.98 3.11 2nl9A1 TYR 185 HD2 0.05 -0.01 -0.09 -0.04 7.15 7.06 2nl9A1 TYR 185 HE2 0.09 0.02 -0.09 -0.04 6.85 6.82 2nl9A1 LEU 186 H 0.06 0.62 -0.10 -0.55 8.37 8.40 2nl9A1 LEU 186 HA -0.18 0.02 0.42 -0.75 4.35 3.84 2nl9A1 LEU 186 HB2 0.01 0.13 0.17 -0.04 1.64 1.90 2nl9A1 LEU 186 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 2nl9A1 LEU 186 HG -0.01 0.01 -0.15 -0.04 1.64 1.44 2nl9A1 LEU 186 HD13 0.13 0.04 -0.04 -0.04 0.93 1.02 2nl9A1 LEU 186 HD23 0.03 -0.04 -0.13 -0.04 0.89 0.71 2nl9A1 ARG 187 H -0.03 0.65 -0.15 -0.55 8.46 8.38 2nl9A1 ARG 187 HA -0.05 -0.04 0.41 -0.75 4.34 3.90 2nl9A1 ARG 187 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 2nl9A1 ARG 187 HB3 -0.02 0.12 0.11 -0.04 1.80 1.96 2nl9A1 ARG 187 HG2 -0.03 0.07 -0.11 -0.04 1.67 1.56 2nl9A1 ARG 187 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.59 2nl9A1 ARG 187 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2nl9A1 ARG 187 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 2nl9A1 GLU 188 H -0.05 0.58 -0.14 -0.55 8.60 8.44 2nl9A1 GLU 188 HA -0.03 0.32 0.22 -0.75 4.29 4.04 2nl9A1 GLU 188 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2nl9A1 GLU 188 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.85 2nl9A1 GLU 188 HG2 0.00 0.06 -0.01 -0.04 2.34 2.34 2nl9A1 GLU 188 HG3 0.00 0.12 0.05 -0.04 2.34 2.48 2nl9A1 GLN 189 H -0.22 0.55 -0.18 -0.55 8.47 8.07 2nl9A1 GLN 189 HA -0.12 0.02 0.37 -0.75 4.36 3.88 2nl9A1 GLN 189 HB2 -0.29 0.07 0.19 -0.04 2.15 2.09 2nl9A1 GLN 189 HB3 -0.16 -0.02 -0.04 -0.04 2.02 1.77 2nl9A1 GLN 189 HG2 -0.84 0.13 0.05 -0.04 2.40 1.70 2nl9A1 GLN 189 HG3 -0.81 -0.10 -0.05 -0.04 2.39 1.38 2nl9A1 GLN 189 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 2nl9A1 GLN 189 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.56 2nl9A1 ALA 190 H -0.10 0.47 -0.19 -0.55 8.40 8.04 2nl9A1 ALA 190 HA -0.08 0.00 0.26 -0.75 4.34 3.77 2nl9A1 ALA 190 HB3 -0.07 -0.03 -0.10 -0.04 1.41 1.17 2nl9A1 THR 191 H -0.05 0.48 -0.21 -0.55 8.28 7.95 2nl9A1 THR 191 HA -0.04 0.19 0.81 -0.75 4.39 4.59 2nl9A1 THR 191 HB -0.03 -0.09 0.13 -0.04 4.32 4.29 2nl9A1 THR 191 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 2nl9A1 GLY 192 H -0.04 0.38 -0.32 -0.55 8.43 7.90 2nl9A1 GLY 192 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 2nl9A1 GLY 192 HA3 -0.02 0.06 0.71 -0.51 4.01 4.25 2nl9A1 SER 193 H -0.02 0.19 -0.79 -0.55 8.46 7.29 2nl9A1 SER 193 HA -0.01 0.09 0.03 -0.75 4.49 3.84 2nl9A1 SER 193 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2nl9A1 SER 193 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 2nl9A1 GLY 203 HA2 -0.01 0.09 0.20 -0.51 4.01 3.77 2nl9A1 GLY 203 HA3 -0.00 0.00 0.26 -0.51 4.01 3.77 2nl9A1 ALA 204 H -0.00 0.20 0.13 -0.55 8.40 8.18 2nl9A1 ALA 204 HA -0.01 0.10 0.54 -0.75 4.34 4.22 2nl9A1 ALA 204 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2nl9A1 ALA 205 H 0.01 0.15 -0.14 -0.55 8.40 7.87 2nl9A1 ALA 205 HA 0.02 0.12 0.52 -0.75 4.34 4.25 2nl9A1 ALA 205 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 2nl9A1 GLY 206 H -0.02 0.26 -0.21 -0.55 8.43 7.91 2nl9A1 GLY 206 HA2 -0.17 0.00 0.48 -0.51 4.01 3.81 2nl9A1 GLY 206 HA3 -0.11 0.13 0.29 -0.51 4.01 3.82 2nl9A1 ARG 207 H -0.03 0.46 -0.15 -0.55 8.46 8.18 2nl9A1 ARG 207 HA -0.04 0.04 0.41 -0.75 4.34 3.99 2nl9A1 ARG 207 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 2nl9A1 ARG 207 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 2nl9A1 ARG 207 HG2 -0.00 0.01 -0.14 -0.04 1.67 1.49 2nl9A1 ARG 207 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2nl9A1 ARG 207 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 2nl9A1 ARG 207 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2nl9A1 ARG 208 H -0.00 0.57 -0.15 -0.55 8.46 8.33 2nl9A1 ARG 208 HA 0.02 0.05 0.48 -0.75 4.34 4.13 2nl9A1 ARG 208 HB2 0.04 0.04 0.17 -0.04 1.90 2.10 2nl9A1 ARG 208 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 2nl9A1 ARG 208 HG2 0.03 -0.00 0.04 -0.04 1.67 1.69 2nl9A1 ARG 208 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 2nl9A1 ARG 208 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.09 2nl9A1 ARG 208 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 2nl9A1 ALA 209 H 0.01 0.53 -0.20 -0.55 8.40 8.19 2nl9A1 ALA 209 HA 0.27 0.03 0.47 -0.75 4.34 4.36 2nl9A1 ALA 209 HB3 -0.13 0.01 0.09 -0.04 1.41 1.33 2nl9A1 LEU 210 H -0.09 0.60 -0.17 -0.55 8.37 8.16 2nl9A1 LEU 210 HA -0.12 -0.00 0.42 -0.75 4.35 3.90 2nl9A1 LEU 210 HB2 -0.13 -0.01 0.01 -0.04 1.64 1.48 2nl9A1 LEU 210 HB3 -0.05 0.09 0.07 -0.04 1.64 1.71 2nl9A1 LEU 210 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 2nl9A1 LEU 210 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 2nl9A1 LEU 210 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 2nl9A1 GLU 211 H 0.00 0.60 -0.15 -0.55 8.60 8.50 2nl9A1 GLU 211 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2nl9A1 GLU 211 HB2 0.02 0.08 0.19 -0.04 2.09 2.34 2nl9A1 GLU 211 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2nl9A1 GLU 211 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2nl9A1 GLU 211 HG3 0.00 0.11 0.10 -0.04 2.34 2.50 2nl9A1 THR 212 H 0.06 0.58 -0.21 -0.55 8.28 8.16 2nl9A1 THR 212 HA -0.03 0.04 0.47 -0.75 4.39 4.11 2nl9A1 THR 212 HB 0.21 0.06 0.13 -0.04 4.32 4.68 2nl9A1 THR 212 HG23 -0.42 -0.00 -0.12 -0.04 1.22 0.64 2nl9A1 LEU 213 H 0.13 0.52 -0.25 -0.55 8.37 8.23 2nl9A1 LEU 213 HA 0.17 -0.05 0.28 -0.75 4.35 4.00 2nl9A1 LEU 213 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 2nl9A1 LEU 213 HB3 -0.17 0.11 0.16 -0.04 1.64 1.71 2nl9A1 LEU 213 HG -1.26 0.02 -0.19 -0.04 1.64 0.17 2nl9A1 LEU 213 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.77 2nl9A1 LEU 213 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 2nl9A1 ARG 214 H -0.05 0.70 -0.09 -0.55 8.46 8.47 2nl9A1 ARG 214 HA 0.16 -0.00 0.43 -0.75 4.34 4.17 2nl9A1 ARG 214 HB2 0.03 0.14 0.17 -0.04 1.90 2.21 2nl9A1 ARG 214 HB3 0.09 -0.02 0.01 -0.04 1.80 1.83 2nl9A1 ARG 214 HG2 0.23 -0.03 0.03 -0.04 1.67 1.85 2nl9A1 ARG 214 HG3 0.08 0.17 0.06 -0.04 1.67 1.94 2nl9A1 ARG 214 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2nl9A1 ARG 214 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 2nl9A1 ARG 215 H -0.02 0.46 -0.25 -0.55 8.46 8.09 2nl9A1 ARG 215 HA 0.00 0.02 0.32 -0.75 4.34 3.92 2nl9A1 ARG 215 HB2 -0.02 0.01 0.14 -0.04 1.90 1.98 2nl9A1 ARG 215 HB3 -0.06 0.11 0.25 -0.04 1.80 2.06 2nl9A1 ARG 215 HG2 -0.05 -0.00 -0.17 -0.04 1.67 1.40 2nl9A1 ARG 215 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 2nl9A1 ARG 215 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 2nl9A1 ARG 215 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 2nl9A1 VAL 216 H -0.13 0.77 0.12 -0.55 8.24 8.45 2nl9A1 VAL 216 HA -0.10 0.07 0.54 -0.75 4.13 3.88 2nl9A1 VAL 216 HB -0.48 -0.06 0.05 -0.04 2.12 1.59 2nl9A1 VAL 216 HG13 -0.30 0.02 0.03 -0.04 0.97 0.69 2nl9A1 VAL 216 HG23 -0.71 0.08 -0.09 -0.04 0.95 0.20 2nl9A1 GLY 217 H -0.10 0.67 -0.06 -0.55 8.43 8.40 2nl9A1 GLY 217 HA2 0.09 -0.02 0.55 -0.51 4.01 4.11 2nl9A1 GLY 217 HA3 -0.05 0.10 0.30 -0.51 4.01 3.85 2nl9A1 ASP 218 H 0.11 0.58 -0.16 -0.55 8.40 8.38 2nl9A1 ASP 218 HA 0.14 0.02 0.56 -0.75 4.63 4.59 2nl9A1 ASP 218 HB2 0.06 0.19 0.19 -0.04 2.71 3.12 2nl9A1 ASP 218 HB3 0.06 -0.10 0.02 -0.04 2.70 2.64 2nl9A1 GLY 219 H 0.02 0.48 -0.11 -0.55 8.43 8.28 2nl9A1 GLY 219 HA2 0.00 -0.03 0.40 -0.51 4.01 3.88 2nl9A1 GLY 219 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2nl9A1 VAL 220 H 0.05 0.64 -0.15 -0.55 8.24 8.22 2nl9A1 VAL 220 HA 0.13 0.05 0.32 -0.75 4.13 3.88 2nl9A1 VAL 220 HB 0.11 -0.00 0.07 -0.04 2.12 2.26 2nl9A1 VAL 220 HG13 0.18 0.03 -0.06 -0.04 0.97 1.08 2nl9A1 VAL 220 HG23 0.13 -0.03 0.02 -0.04 0.95 1.03 2nl9A1 GLN 221 H -0.01 0.36 -0.48 -0.55 8.47 7.79 2nl9A1 GLN 221 HA -0.72 -0.00 0.41 -0.75 4.36 3.29 2nl9A1 GLN 221 HB2 -0.05 0.23 0.11 -0.04 2.15 2.40 2nl9A1 GLN 221 HB3 -0.21 -0.14 -0.01 -0.04 2.02 1.62 2nl9A1 GLN 221 HG2 -0.51 -0.07 -0.06 -0.04 2.40 1.72 2nl9A1 GLN 221 HG3 0.07 0.20 0.03 -0.04 2.39 2.65 2nl9A1 GLN 221 HE21 0.30 -0.06 -0.06 -0.04 6.97 7.12 2nl9A1 GLN 221 HE22 0.37 0.01 -0.01 -0.04 7.69 8.02 2nl9A1 ARG 222 H -0.05 0.45 -0.26 -0.55 8.46 8.04 2nl9A1 ARG 222 HA -0.10 -0.11 0.46 -0.75 4.34 3.83 2nl9A1 ARG 222 HB2 -0.04 0.24 0.22 -0.04 1.90 2.28 2nl9A1 ARG 222 HB3 -0.06 -0.08 0.06 -0.04 1.80 1.68 2nl9A1 ARG 222 HG2 -0.03 -0.08 0.02 -0.04 1.67 1.53 2nl9A1 ARG 222 HG3 -0.02 0.24 0.05 -0.04 1.67 1.89 2nl9A1 ARG 222 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2nl9A1 ARG 222 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2nl9A1 ASN 223 H -0.14 0.08 0.21 -0.55 8.53 8.14 2nl9A1 ASN 223 HA -0.16 -0.04 0.43 -0.75 4.76 4.23 2nl9A1 ASN 223 HB2 -0.62 0.27 0.33 -0.04 2.88 2.81 2nl9A1 ASN 223 HB3 -0.27 -0.07 0.18 -0.04 2.79 2.58 2nl9A1 ASN 223 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.82 2nl9A1 ASN 223 HD22 -0.16 0.04 -0.00 -0.04 7.74 7.58 2nl9A1 HIS 224 H -0.28 0.61 -0.56 -0.55 8.41 7.63 2nl9A1 HIS 224 HA -0.06 0.10 0.83 -0.75 4.63 4.74 2nl9A1 HIS 224 HB2 -0.44 0.23 0.07 -0.04 3.26 3.09 2nl9A1 HIS 224 HB3 -0.06 -0.14 0.16 -0.04 3.20 3.12 2nl9A1 HIS 224 HD2 0.00 -0.06 -0.07 -0.04 6.97 6.80 2nl9A1 HIS 224 HE1 0.02 -0.05 0.00 -0.04 7.75 7.67 2nl9A1 GLU 225 H -0.12 0.08 -0.15 -0.55 8.60 7.87 2nl9A1 GLU 225 HA -0.18 0.13 0.37 -0.75 4.29 3.86 2nl9A1 GLU 225 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 2nl9A1 GLU 225 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2nl9A1 GLU 225 HG2 0.00 0.03 0.01 -0.04 2.34 2.35 2nl9A1 GLU 225 HG3 -0.09 0.14 0.01 -0.04 2.34 2.35 2nl9A1 THR 226 H 0.00 0.15 -0.14 -0.55 8.28 7.74 2nl9A1 THR 226 HA 0.05 0.09 0.42 -0.75 4.39 4.20 2nl9A1 THR 226 HB 0.02 0.02 0.06 -0.04 4.32 4.38 2nl9A1 THR 226 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2nl9A1 ALA 227 H 0.07 0.09 -0.25 -0.55 8.40 7.76 2nl9A1 ALA 227 HA 0.04 0.03 0.42 -0.75 4.34 4.08 2nl9A1 ALA 227 HB3 0.13 0.05 0.09 -0.04 1.41 1.63 2nl9A1 PHE 228 H 0.20 0.58 -0.14 -0.55 8.34 8.43 2nl9A1 PHE 228 HA -0.16 0.03 0.34 -0.75 4.62 4.08 2nl9A1 PHE 228 HB2 -0.59 0.06 0.18 -0.04 3.15 2.75 2nl9A1 PHE 228 HB3 -1.80 -0.03 -0.01 -0.04 3.06 1.19 2nl9A1 PHE 228 HD2 -0.28 -0.05 -0.02 -0.04 7.28 6.88 2nl9A1 PHE 228 HE2 0.03 -0.02 -0.24 -0.04 7.38 7.11 2nl9A1 PHE 228 HZ 0.07 -0.02 -0.10 -0.04 7.32 7.23 2nl9A1 GLN 229 H 0.06 0.49 -0.12 -0.55 8.47 8.36 2nl9A1 GLN 229 HA 0.42 0.00 0.40 -0.75 4.36 4.43 2nl9A1 GLN 229 HB2 0.12 0.10 0.19 -0.04 2.15 2.51 2nl9A1 GLN 229 HB3 0.15 0.00 -0.00 -0.04 2.02 2.13 2nl9A1 GLN 229 HG2 0.34 -0.04 0.03 -0.04 2.40 2.69 2nl9A1 GLN 229 HG3 0.29 0.15 0.12 -0.04 2.39 2.91 2nl9A1 GLN 229 HE21 0.09 -0.07 -0.10 -0.04 6.97 6.85 2nl9A1 GLN 229 HE22 0.19 0.02 -0.06 -0.04 7.69 7.79 2nl9A1 GLY 230 H 0.07 0.52 -0.26 -0.55 8.43 8.21 2nl9A1 GLY 230 HA2 0.05 -0.02 0.26 -0.51 4.01 3.79 2nl9A1 GLY 230 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 2nl9A1 LEU 232 HA 0.24 -0.14 0.33 -0.75 4.35 4.03 2nl9A1 LEU 232 HB2 0.43 0.03 0.08 -0.04 1.64 2.14 2nl9A1 LEU 232 HB3 0.23 0.12 0.11 -0.04 1.64 2.06 2nl9A1 LEU 232 HG -0.26 -0.02 -0.22 -0.04 1.64 1.10 2nl9A1 LEU 232 HD13 -0.15 -0.03 0.03 -0.04 0.93 0.73 2nl9A1 LEU 232 HD23 -0.39 0.01 -0.04 -0.04 0.89 0.42 2nl9A1 ARG 233 H 0.08 0.62 -0.63 -0.55 8.46 7.97 2nl9A1 ARG 233 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 2nl9A1 ARG 233 HB2 0.03 0.13 0.17 -0.04 1.90 2.19 2nl9A1 ARG 233 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 2nl9A1 ARG 233 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2nl9A1 ARG 233 HG3 0.05 0.29 0.04 -0.04 1.67 2.01 2nl9A1 ARG 233 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2nl9A1 ARG 233 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2nl9A1 LYS 234 H 0.03 0.55 0.27 -0.55 8.42 8.71 2nl9A1 LYS 234 HA 0.01 0.05 0.47 -0.75 4.32 4.09 2nl9A1 LYS 234 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 2nl9A1 LYS 234 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 2nl9A1 LYS 234 HG2 0.00 0.12 0.11 -0.04 1.46 1.65 2nl9A1 LYS 234 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2nl9A1 LYS 234 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2nl9A1 LYS 234 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2nl9A1 LYS 234 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2nl9A1 LYS 234 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2nl9A1 LEU 235 H 0.07 0.15 -0.41 -0.55 8.37 7.63 2nl9A1 LEU 235 HA 0.04 0.01 0.33 -0.75 4.35 3.98 2nl9A1 LEU 235 HB2 0.18 0.01 0.03 -0.04 1.64 1.82 2nl9A1 LEU 235 HB3 0.10 0.16 0.11 -0.04 1.64 1.97 2nl9A1 LEU 235 HG 0.06 -0.03 -0.21 -0.04 1.64 1.41 2nl9A1 LEU 235 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 2nl9A1 LEU 235 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 2nl9A1 ASP 236 H 0.02 0.51 -0.09 -0.55 8.40 8.30 2nl9A1 ASP 236 HA 0.02 0.05 0.28 -0.75 4.63 4.23 2nl9A1 ASP 236 HB2 0.02 0.17 -0.19 -0.04 2.71 2.66 2nl9A1 ASP 236 HB3 0.02 0.06 -0.18 -0.04 2.70 2.56 2nl9A1 ILE 237 H 0.03 0.08 -0.09 -0.55 8.25 7.72 2nl9A1 ILE 237 HA 0.03 0.03 0.44 -0.75 4.18 3.92 2nl9A1 ILE 237 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 2nl9A1 ILE 237 HG12 0.03 -0.09 -0.10 -0.04 1.49 1.29 2nl9A1 ILE 237 HG13 0.02 0.06 0.19 -0.04 1.21 1.44 2nl9A1 ILE 237 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 2nl9A1 ILE 237 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2nl9A1 LYS 238 H 0.02 0.02 0.27 -0.55 8.42 8.18 2nl9A1 LYS 238 HA 0.03 0.22 0.50 -0.75 4.32 4.32 2nl9A1 LYS 238 HB2 0.01 -0.14 0.15 -0.04 1.87 1.86 2nl9A1 LYS 238 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2nl9A1 LYS 238 HG2 0.02 0.04 0.13 -0.04 1.46 1.61 2nl9A1 LYS 238 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2nl9A1 LYS 238 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 2nl9A1 LYS 238 HD3 0.03 0.11 -0.20 -0.04 1.68 1.57 2nl9A1 LYS 238 HE2 0.01 -0.09 0.02 -0.04 2.99 2.89 2nl9A1 LYS 238 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2nl9A1 ASN 239 H 0.01 0.15 0.15 -0.55 8.53 8.29 2nl9A1 ASN 239 HA -0.01 0.24 0.52 -0.75 4.76 4.76 2nl9A1 ASN 239 HB2 -0.01 -0.10 0.15 -0.04 2.88 2.88 2nl9A1 ASN 239 HB3 -0.00 0.29 -0.10 -0.04 2.79 2.94 2nl9A1 ASN 239 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 2nl9A1 ASN 239 HD22 0.00 0.17 -0.18 -0.04 7.74 7.69 2nl9A1 GLU 240 H -0.01 0.23 0.15 -0.55 8.60 8.43 2nl9A1 GLU 240 HA -0.01 0.14 0.22 -0.75 4.29 3.89 2nl9A1 GLU 240 HB2 -0.01 0.24 0.22 -0.04 2.09 2.50 2nl9A1 GLU 240 HB3 -0.01 0.03 0.21 -0.04 1.99 2.17 2nl9A1 GLU 240 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 2nl9A1 GLU 240 HG3 0.00 -0.01 -0.27 -0.04 2.34 2.01 2nl9A1 ASP 241 H 0.00 0.06 -0.46 -0.55 8.40 7.45 2nl9A1 ASP 241 HA 0.01 0.13 0.62 -0.75 4.63 4.64 2nl9A1 ASP 241 HB2 0.01 0.03 -0.03 -0.04 2.71 2.67 2nl9A1 ASP 241 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2nl9A1 ASP 242 H 0.01 0.50 -0.22 -0.55 8.40 8.14 2nl9A1 ASP 242 HA 0.01 0.07 0.46 -0.75 4.63 4.42 2nl9A1 ASP 242 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 2nl9A1 ASP 242 HB3 0.02 0.05 0.34 -0.04 2.70 3.06 2nl9A1 VAL 243 H 0.02 0.45 0.20 -0.55 8.24 8.36 2nl9A1 VAL 243 HA 0.03 0.21 0.60 -0.75 4.13 4.20 2nl9A1 VAL 243 HB 0.04 -0.07 0.06 -0.04 2.12 2.11 2nl9A1 VAL 243 HG13 0.02 0.01 -0.39 -0.04 0.97 0.57 2nl9A1 VAL 243 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 2nl9A1 LYS 244 H 0.02 0.14 -0.04 -0.55 8.42 7.99 2nl9A1 LYS 244 HA 0.03 0.08 0.28 -0.75 4.32 3.96 2nl9A1 LYS 244 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 2nl9A1 LYS 244 HB3 0.02 0.09 -0.03 -0.04 1.79 1.82 2nl9A1 LYS 244 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 2nl9A1 LYS 244 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2nl9A1 LYS 244 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2nl9A1 LYS 244 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2nl9A1 LYS 244 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2nl9A1 LYS 244 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2nl9A1 SER 245 H 0.02 0.13 -0.13 -0.55 8.46 7.94 2nl9A1 SER 245 HA 0.02 0.10 0.44 -0.75 4.49 4.29 2nl9A1 SER 245 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 2nl9A1 SER 245 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 2nl9A1 LEU 246 H 0.04 0.10 -0.29 -0.55 8.37 7.68 2nl9A1 LEU 246 HA 0.08 0.11 0.40 -0.75 4.35 4.17 2nl9A1 LEU 246 HB2 0.06 0.03 0.07 -0.04 1.64 1.76 2nl9A1 LEU 246 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 2nl9A1 LEU 246 HG 0.09 -0.01 -0.16 -0.04 1.64 1.52 2nl9A1 LEU 246 HD13 0.24 0.02 0.01 -0.04 0.93 1.16 2nl9A1 LEU 246 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 2nl9A1 SER 247 H 0.04 0.43 -0.17 -0.55 8.46 8.22 2nl9A1 SER 247 HA 0.06 0.00 0.41 -0.75 4.49 4.21 2nl9A1 SER 247 HB2 0.05 0.00 0.10 -0.04 3.95 4.06 2nl9A1 SER 247 HB3 0.04 0.00 0.14 -0.04 3.93 4.06 2nl9A1 ARG 248 H 0.03 0.48 -0.13 -0.55 8.46 8.29 2nl9A1 ARG 248 HA 0.04 0.01 0.41 -0.75 4.34 4.04 2nl9A1 ARG 248 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 2nl9A1 ARG 248 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.73 2nl9A1 ARG 248 HG2 0.02 -0.04 0.02 -0.04 1.67 1.64 2nl9A1 ARG 248 HG3 0.02 0.15 0.06 -0.04 1.67 1.86 2nl9A1 ARG 248 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2nl9A1 ARG 248 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2nl9A1 VAL 249 H 0.03 0.56 -0.16 -0.55 8.24 8.12 2nl9A1 VAL 249 HA 0.01 -0.00 0.33 -0.75 4.13 3.72 2nl9A1 VAL 249 HB 0.03 0.15 0.18 -0.04 2.12 2.43 2nl9A1 VAL 249 HG13 -0.06 -0.02 0.05 -0.04 0.97 0.90 2nl9A1 VAL 249 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2nl9A1 ILE 251 HA 0.14 -0.13 0.31 -0.75 4.18 3.75 2nl9A1 ILE 251 HB 0.06 0.11 0.11 -0.04 1.89 2.12 2nl9A1 ILE 251 HG12 0.06 0.21 0.14 -0.04 1.49 1.86 2nl9A1 ILE 251 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 2nl9A1 ILE 251 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.80 2nl9A1 ILE 251 HD13 0.05 -0.04 0.06 -0.04 0.88 0.92 2nl9A1 HIS 252 H 0.09 0.67 -1.01 -0.55 8.41 7.62 2nl9A1 HIS 252 HA -0.02 -0.01 0.33 -0.75 4.63 4.17 2nl9A1 HIS 252 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 2nl9A1 HIS 252 HB3 -0.06 0.09 0.14 -0.04 3.20 3.33 2nl9A1 HIS 252 HD2 -0.07 0.00 -0.18 -0.04 6.97 6.67 2nl9A1 HIS 252 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.65 2nl9A1 VAL 253 H -0.08 0.68 0.28 -0.55 8.24 8.58 2nl9A1 VAL 253 HA -0.17 0.01 0.46 -0.75 4.13 3.68 2nl9A1 VAL 253 HB -0.52 -0.01 -0.01 -0.04 2.12 1.54 2nl9A1 VAL 253 HG13 -0.57 -0.02 -0.16 -0.04 0.97 0.18 2nl9A1 VAL 253 HG23 -0.18 0.06 0.06 -0.04 0.95 0.85 2nl9A1 PHE 254 H -0.15 0.21 -0.36 -0.55 8.34 7.49 2nl9A1 PHE 254 HA -0.16 0.13 0.53 -0.75 4.62 4.35 2nl9A1 PHE 254 HB2 -0.13 0.13 0.04 -0.04 3.15 3.15 2nl9A1 PHE 254 HB3 -0.18 -0.04 0.07 -0.04 3.06 2.87 2nl9A1 PHE 254 HD2 -0.18 0.21 0.03 -0.04 7.28 7.30 2nl9A1 PHE 254 HE2 -0.22 -0.09 -0.04 -0.04 7.38 6.98 2nl9A1 PHE 254 HZ -0.20 -0.08 -0.13 -0.04 7.32 6.86 2nl9A1 SER 255 H -0.18 0.59 -0.54 -0.55 8.46 7.78 2nl9A1 SER 255 HA -0.07 0.04 0.26 -0.75 4.49 3.97 2nl9A1 SER 255 HB2 -0.13 -0.09 0.13 -0.04 3.95 3.82 2nl9A1 SER 255 HB3 -0.19 0.10 0.13 -0.04 3.93 3.93 2nl9A1 ASP 256 H -0.12 0.22 -0.32 -0.55 8.40 7.62 2nl9A1 ASP 256 HA -0.07 0.17 0.82 -0.75 4.63 4.79 2nl9A1 ASP 256 HB2 -0.05 -0.02 0.16 -0.04 2.71 2.76 2nl9A1 ASP 256 HB3 -0.08 0.03 0.10 -0.04 2.70 2.70 2nl9A1 GLY 257 H -0.05 0.54 -0.23 -0.55 8.43 8.14 2nl9A1 GLY 257 HA2 -0.07 0.04 0.27 -0.51 4.01 3.74 2nl9A1 GLY 257 HA3 -0.05 0.08 0.53 -0.51 4.01 4.05 2nl9A1 VAL 258 H -0.05 0.06 -0.25 -0.55 8.24 7.46 2nl9A1 VAL 258 HA -0.08 0.15 0.76 -0.75 4.13 4.21 2nl9A1 VAL 258 HB -0.05 -0.01 0.02 -0.04 2.12 2.04 2nl9A1 VAL 258 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 2nl9A1 VAL 258 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 2nl9A1 THR 259 H -0.18 0.30 0.16 -0.55 8.28 8.00 2nl9A1 THR 259 HA -0.24 0.16 0.86 -0.75 4.39 4.42 2nl9A1 THR 259 HB -1.19 -0.01 0.07 -0.04 4.32 3.15 2nl9A1 THR 259 HG23 -1.94 -0.02 -0.08 -0.04 1.22 -0.85 2nl9A1 ASN 260 H -0.19 0.26 0.16 -0.55 8.53 8.21 2nl9A1 ASN 260 HA -0.06 0.19 0.29 -0.75 4.76 4.43 2nl9A1 ASN 260 HB2 -0.10 -0.06 0.19 -0.04 2.88 2.87 2nl9A1 ASN 260 HB3 -0.04 0.24 0.06 -0.04 2.79 3.02 2nl9A1 ASN 260 HD21 0.00 0.06 -0.10 -0.04 7.03 6.95 2nl9A1 ASN 260 HD22 -0.01 0.11 -0.13 -0.04 7.74 7.67 2nl9A1 TRP 261 H -0.07 0.27 0.13 -0.55 7.97 7.75 2nl9A1 TRP 261 HA 0.21 0.08 0.37 -0.75 4.62 4.53 2nl9A1 TRP 261 HB2 -0.61 0.07 0.09 -0.04 3.23 2.75 2nl9A1 TRP 261 HB3 0.40 0.06 -0.00 -0.04 3.23 3.65 2nl9A1 TRP 261 HD1 -0.28 0.07 -0.04 -0.04 7.22 6.93 2nl9A1 TRP 261 HE1 -0.24 0.05 -0.18 -0.04 10.20 9.79 2nl9A1 TRP 261 HE3 0.36 -0.06 -0.01 -0.04 7.59 7.85 2nl9A1 TRP 261 HZ2 -0.25 0.17 -0.10 -0.04 7.44 7.23 2nl9A1 TRP 261 HZ3 -0.74 -0.00 -0.09 -0.04 7.13 6.25 2nl9A1 TRP 261 HH2 -0.87 -0.05 -0.18 -0.04 7.19 6.04 2nl9A1 GLY 262 H 0.14 0.11 -0.10 -0.55 8.43 8.03 2nl9A1 GLY 262 HA2 0.55 0.14 0.45 -0.51 4.01 4.64 2nl9A1 GLY 262 HA3 0.29 0.11 0.25 -0.51 4.01 4.15 2nl9A1 ARG 263 H 0.10 0.06 -0.33 -0.55 8.46 7.73 2nl9A1 ARG 263 HA 0.02 0.11 0.38 -0.75 4.34 4.10 2nl9A1 ARG 263 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 2nl9A1 ARG 263 HB3 -0.22 0.05 -0.06 -0.04 1.80 1.53 2nl9A1 ARG 263 HG2 -0.10 0.06 -0.04 -0.04 1.67 1.55 2nl9A1 ARG 263 HG3 -0.02 -0.09 -0.05 -0.04 1.67 1.47 2nl9A1 ARG 263 HD2 -0.02 -0.12 -0.13 -0.04 3.22 2.90 2nl9A1 ARG 263 HD3 -0.25 0.08 -0.09 -0.04 3.22 2.91 2nl9A1 ILE 264 H 0.16 0.35 -0.14 -0.55 8.25 8.07 2nl9A1 ILE 264 HA 0.20 0.03 0.31 -0.75 4.18 3.98 2nl9A1 ILE 264 HB 0.31 0.03 0.13 -0.04 1.89 2.32 2nl9A1 ILE 264 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 2nl9A1 ILE 264 HG13 -0.04 0.05 0.05 -0.04 1.21 1.23 2nl9A1 ILE 264 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.91 2nl9A1 ILE 264 HD13 -0.95 -0.02 -0.15 -0.04 0.88 -0.29 2nl9A1 VAL 265 H 0.48 0.74 -0.09 -0.55 8.24 8.81 2nl9A1 VAL 265 HA 0.31 -0.03 0.51 -0.75 4.13 4.17 2nl9A1 VAL 265 HB 0.66 0.02 0.07 -0.04 2.12 2.83 2nl9A1 VAL 265 HG13 0.23 0.03 -0.05 -0.04 0.97 1.14 2nl9A1 VAL 265 HG23 0.17 -0.02 -0.06 -0.04 0.95 1.00 2nl9A1 THR 266 H 0.21 0.50 -0.29 -0.55 8.28 8.16 2nl9A1 THR 266 HA 0.25 0.05 0.48 -0.75 4.39 4.41 2nl9A1 THR 266 HB 0.06 0.07 0.15 -0.04 4.32 4.56 2nl9A1 THR 266 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.15 2nl9A1 LEU 267 H 0.11 0.59 -0.11 -0.55 8.37 8.41 2nl9A1 LEU 267 HA 0.10 0.04 0.44 -0.75 4.35 4.17 2nl9A1 LEU 267 HB2 0.13 0.11 0.15 -0.04 1.64 1.98 2nl9A1 LEU 267 HB3 0.10 -0.07 -0.01 -0.04 1.64 1.63 2nl9A1 LEU 267 HG -0.08 0.22 0.04 -0.04 1.64 1.78 2nl9A1 LEU 267 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 2nl9A1 LEU 267 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2nl9A1 ILE 268 H 0.21 0.53 -0.14 -0.55 8.25 8.31 2nl9A1 ILE 268 HA 0.20 -0.03 0.40 -0.75 4.18 4.00 2nl9A1 ILE 268 HB 0.22 0.10 0.14 -0.04 1.89 2.31 2nl9A1 ILE 268 HG12 0.22 -0.09 -0.02 -0.04 1.49 1.56 2nl9A1 ILE 268 HG13 0.22 0.16 0.05 -0.04 1.21 1.60 2nl9A1 ILE 268 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.03 2nl9A1 ILE 268 HD13 0.31 -0.03 -0.09 -0.04 0.88 1.03 2nl9A1 SER 269 H 0.28 0.73 -0.10 -0.55 8.46 8.82 2nl9A1 SER 269 HA 0.48 -0.02 0.39 -0.75 4.49 4.59 2nl9A1 SER 269 HB2 0.30 0.00 0.19 -0.04 3.95 4.40 2nl9A1 SER 269 HB3 0.43 0.05 0.15 -0.04 3.93 4.51 2nl9A1 PHE 270 H 0.31 0.68 -0.14 -0.55 8.34 8.64 2nl9A1 PHE 270 HA -0.12 0.04 0.53 -0.75 4.62 4.31 2nl9A1 PHE 270 HB2 -0.61 0.05 0.11 -0.04 3.15 2.67 2nl9A1 PHE 270 HB3 -0.15 0.05 0.15 -0.04 3.06 3.08 2nl9A1 PHE 270 HD2 -0.64 -0.02 0.01 -0.04 7.28 6.59 2nl9A1 PHE 270 HE2 -0.12 0.13 0.05 -0.04 7.38 7.41 2nl9A1 PHE 270 HZ -0.05 0.05 0.04 -0.04 7.32 7.32 2nl9A1 GLY 271 H 0.16 0.64 -0.18 -0.55 8.43 8.50 2nl9A1 GLY 271 HA2 -0.09 -0.05 0.42 -0.51 4.01 3.78 2nl9A1 GLY 271 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 2nl9A1 ALA 272 H 0.15 0.60 -0.15 -0.55 8.40 8.45 2nl9A1 ALA 272 HA -0.04 -0.06 0.44 -0.75 4.34 3.93 2nl9A1 ALA 272 HB3 -0.06 0.05 0.04 -0.04 1.41 1.40 2nl9A1 PHE 273 H 0.24 0.53 -0.19 -0.55 8.34 8.37 2nl9A1 PHE 273 HA 0.05 0.02 0.45 -0.75 4.62 4.39 2nl9A1 PHE 273 HB2 0.38 0.06 0.14 -0.04 3.15 3.68 2nl9A1 PHE 273 HB3 -0.05 0.14 0.21 -0.04 3.06 3.31 2nl9A1 PHE 273 HD2 0.07 0.03 -0.07 -0.04 7.28 7.26 2nl9A1 PHE 273 HE2 0.12 0.04 -0.11 -0.04 7.38 7.39 2nl9A1 PHE 273 HZ 0.13 -0.05 -0.07 -0.04 7.32 7.29 2nl9A1 VAL 274 H -0.18 0.63 -0.12 -0.55 8.24 8.02 2nl9A1 VAL 274 HA -0.15 0.04 0.44 -0.75 4.13 3.71 2nl9A1 VAL 274 HB -0.22 0.10 0.19 -0.04 2.12 2.15 2nl9A1 VAL 274 HG13 -0.08 -0.04 -0.08 -0.04 0.97 0.73 2nl9A1 VAL 274 HG23 -0.77 0.06 0.03 -0.04 0.95 0.24 2nl9A1 ALA 275 H -0.07 0.61 -0.10 -0.55 8.40 8.29 2nl9A1 ALA 275 HA -0.05 -0.08 0.33 -0.75 4.34 3.79 2nl9A1 ALA 275 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2nl9A1 LYS 276 H -0.10 0.64 -0.22 -0.55 8.42 8.19 2nl9A1 LYS 276 HA -0.09 0.05 0.49 -0.75 4.32 4.01 2nl9A1 LYS 276 HB2 -0.09 0.04 -0.04 -0.04 1.87 1.74 2nl9A1 LYS 276 HB3 -0.20 0.09 0.11 -0.04 1.79 1.75 2nl9A1 LYS 276 HG2 -0.12 -0.07 -0.14 -0.04 1.46 1.10 2nl9A1 LYS 276 HG3 -0.08 0.09 0.08 -0.04 1.46 1.52 2nl9A1 LYS 276 HD2 -0.05 0.11 -0.01 -0.04 1.69 1.71 2nl9A1 LYS 276 HD3 -0.08 -0.07 -0.02 -0.04 1.68 1.47 2nl9A1 LYS 276 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2nl9A1 LYS 276 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 2nl9A1 HIS 277 H -0.12 0.49 -0.18 -0.55 8.41 8.05 2nl9A1 HIS 277 HA -0.15 0.02 0.52 -0.75 4.63 4.27 2nl9A1 HIS 277 HB2 -0.28 0.02 0.11 -0.04 3.26 3.08 2nl9A1 HIS 277 HB3 -0.17 0.16 0.20 -0.04 3.20 3.34 2nl9A1 HIS 277 HD2 -0.06 -0.03 -0.14 -0.04 6.97 6.70 2nl9A1 HIS 277 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 2nl9A1 LEU 278 H -0.05 0.54 -0.12 -0.55 8.37 8.18 2nl9A1 LEU 278 HA -0.19 0.00 0.35 -0.75 4.35 3.76 2nl9A1 LEU 278 HB2 -0.06 0.14 0.07 -0.04 1.64 1.75 2nl9A1 LEU 278 HB3 -0.06 -0.15 -0.05 -0.04 1.64 1.34 2nl9A1 LEU 278 HG 0.01 0.27 -0.05 -0.04 1.64 1.83 2nl9A1 LEU 278 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.68 2nl9A1 LEU 278 HD23 0.01 -0.05 -0.23 -0.04 0.89 0.58 2nl9A1 LYS 279 H -0.10 0.53 -0.19 -0.55 8.42 8.12 2nl9A1 LYS 279 HA -0.07 0.17 0.44 -0.75 4.32 4.10 2nl9A1 LYS 279 HB2 -0.07 0.16 0.15 -0.04 1.87 2.06 2nl9A1 LYS 279 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 2nl9A1 LYS 279 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 2nl9A1 LYS 279 HG3 -0.06 -0.03 -0.06 -0.04 1.46 1.27 2nl9A1 LYS 279 HD2 -0.05 -0.05 -0.33 -0.04 1.69 1.22 2nl9A1 LYS 279 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.58 2nl9A1 LYS 279 HE2 -0.04 -0.13 -0.03 -0.04 2.99 2.75 2nl9A1 LYS 279 HE3 -0.03 -0.11 -0.02 -0.04 2.99 2.79 2nl9A1 THR 280 H -0.13 0.48 -0.20 -0.55 8.28 7.87 2nl9A1 THR 280 HA -0.08 -0.00 0.38 -0.75 4.39 3.93 2nl9A1 THR 280 HB -0.17 0.09 0.14 -0.04 4.32 4.35 2nl9A1 THR 280 HG23 -0.05 -0.04 -0.02 -0.04 1.22 1.06 2nl9A1 ILE 281 H -0.24 0.39 -0.29 -0.55 8.25 7.55 2nl9A1 ILE 281 HA -0.11 0.07 0.63 -0.75 4.18 4.02 2nl9A1 ILE 281 HB -0.11 -0.07 0.05 -0.04 1.89 1.72 2nl9A1 ILE 281 HG12 -0.35 -0.03 -0.01 -0.04 1.49 1.05 2nl9A1 ILE 281 HG13 -0.23 0.24 0.20 -0.04 1.21 1.38 2nl9A1 ILE 281 HG23 -0.29 0.02 -0.01 -0.04 0.93 0.60 2nl9A1 ILE 281 HD13 -0.08 -0.05 -0.04 -0.04 0.88 0.67 2nl9A1 ASN 282 H -0.10 0.62 -0.06 -0.55 8.53 8.43 2nl9A1 ASN 282 HA -0.05 0.10 0.82 -0.75 4.76 4.88 2nl9A1 ASN 282 HB2 -0.05 0.05 -0.10 -0.04 2.88 2.74 2nl9A1 ASN 282 HB3 -0.05 -0.06 0.18 -0.04 2.79 2.82 2nl9A1 ASN 282 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 2nl9A1 ASN 282 HD22 -0.03 0.07 0.02 -0.04 7.74 7.77 2nl9A1 GLN 283 H -0.04 0.17 0.09 -0.55 8.47 8.15 2nl9A1 GLN 283 HA -0.05 0.21 0.53 -0.75 4.36 4.30 2nl9A1 GLN 283 HB2 -0.03 -0.06 0.14 -0.04 2.15 2.15 2nl9A1 GLN 283 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 2nl9A1 GLN 283 HG2 -0.04 0.16 0.04 -0.04 2.40 2.51 2nl9A1 GLN 283 HG3 -0.03 -0.07 0.05 -0.04 2.39 2.30 2nl9A1 GLN 283 HE21 -0.05 0.06 -0.08 -0.04 6.97 6.87 2nl9A1 GLN 283 HE22 -0.05 0.04 -0.18 -0.04 7.69 7.46 2nl9A1 GLU 284 H -0.03 0.01 -0.39 -0.55 8.60 7.64 2nl9A1 GLU 284 HA -0.02 0.18 0.71 -0.75 4.29 4.40 2nl9A1 GLU 284 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 2nl9A1 GLU 284 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 2nl9A1 GLU 284 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.19 2nl9A1 GLU 284 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 2nl9A1 SER 285 H -0.04 0.59 -0.28 -0.55 8.46 8.19 2nl9A1 SER 285 HA -0.02 -0.11 0.46 -0.75 4.49 4.06 2nl9A1 SER 285 HB2 -0.05 0.29 -0.07 -0.04 3.95 4.09 2nl9A1 SER 285 HB3 -0.04 -0.09 -0.15 -0.04 3.93 3.61 2nl9A1 CYS 286 H -0.02 0.04 0.22 -0.55 8.50 8.20 2nl9A1 CYS 286 HA -0.02 0.00 0.76 -0.75 4.58 4.57 2nl9A1 CYS 286 HB2 -0.01 0.00 0.11 -0.04 2.97 3.04 2nl9A1 CYS 286 HB3 -0.00 0.00 0.13 -0.04 2.97 3.05 2nl9A1 ILE 287 H -0.01 0.27 0.14 -0.55 8.25 8.10 2nl9A1 ILE 287 HA -0.02 0.20 0.66 -0.75 4.18 4.27 2nl9A1 ILE 287 HB -0.02 -0.04 0.04 -0.04 1.89 1.83 2nl9A1 ILE 287 HG12 -0.03 0.10 -0.09 -0.04 1.49 1.43 2nl9A1 ILE 287 HG13 -0.02 -0.06 0.07 -0.04 1.21 1.17 2nl9A1 ILE 287 HG23 -0.04 0.07 -0.13 -0.04 0.93 0.79 2nl9A1 ILE 287 HD13 -0.00 -0.00 -0.24 -0.04 0.88 0.59 2nl9A1 GLU 288 H 0.00 0.05 -0.23 -0.55 8.60 7.88 2nl9A1 GLU 288 HA 0.01 0.05 0.25 -0.75 4.29 3.85 2nl9A1 GLU 288 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2nl9A1 GLU 288 HB3 0.02 0.08 0.01 -0.04 1.99 2.05 2nl9A1 GLU 288 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 2nl9A1 GLU 288 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2nl9A1 PRO 289 HA 0.04 0.05 0.48 -0.51 4.44 4.50 2nl9A1 PRO 289 HB2 0.02 0.36 0.11 -0.04 2.28 2.72 2nl9A1 PRO 289 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 2nl9A1 PRO 289 HG2 0.01 0.05 -0.10 -0.04 2.03 1.95 2nl9A1 PRO 289 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2nl9A1 PRO 289 HD2 0.01 0.28 -0.18 -0.04 3.68 3.74 2nl9A1 PRO 289 HD3 0.01 0.02 0.02 -0.04 3.65 3.67 2nl9A1 LEU 290 H 0.01 0.25 -0.28 -0.55 8.37 7.81 2nl9A1 LEU 290 HA 0.03 0.00 0.44 -0.75 4.35 4.07 2nl9A1 LEU 290 HB2 0.00 0.00 0.14 -0.04 1.64 1.74 2nl9A1 LEU 290 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 2nl9A1 LEU 290 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 2nl9A1 LEU 290 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2nl9A1 LEU 290 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2nl9A1 ALA 291 H 0.03 0.68 -0.02 -0.55 8.40 8.54 2nl9A1 ALA 291 HA 0.05 0.05 0.30 -0.75 4.34 3.99 2nl9A1 ALA 291 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 2nl9A1 GLU 292 H 0.05 0.75 -0.13 -0.55 8.60 8.72 2nl9A1 GLU 292 HA 0.10 0.00 0.45 -0.75 4.29 4.09 2nl9A1 GLU 292 HB2 0.07 0.12 0.16 -0.04 2.09 2.40 2nl9A1 GLU 292 HB3 0.13 -0.04 0.02 -0.04 1.99 2.05 2nl9A1 GLU 292 HG2 0.14 -0.05 0.01 -0.04 2.34 2.40 2nl9A1 GLU 292 HG3 0.06 0.10 0.06 -0.04 2.34 2.53 2nl9A1 SER 293 H 0.06 0.55 -0.18 -0.55 8.46 8.35 2nl9A1 SER 293 HA 0.08 0.00 0.42 -0.75 4.49 4.23 2nl9A1 SER 293 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 2nl9A1 SER 293 HB3 0.05 0.00 0.20 -0.04 3.93 4.14 2nl9A1 ILE 294 H 0.08 0.63 -0.10 -0.55 8.25 8.31 2nl9A1 ILE 294 HA 0.10 0.08 0.41 -0.75 4.18 4.02 2nl9A1 ILE 294 HB 0.10 0.09 0.12 -0.04 1.89 2.15 2nl9A1 ILE 294 HG12 0.10 0.02 -0.04 -0.04 1.49 1.54 2nl9A1 ILE 294 HG13 0.08 0.03 0.05 -0.04 1.21 1.32 2nl9A1 ILE 294 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.87 2nl9A1 ILE 294 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.86 2nl9A1 THR 295 H 0.09 0.67 -0.12 -0.55 8.28 8.37 2nl9A1 THR 295 HA 0.13 0.01 0.38 -0.75 4.39 4.15 2nl9A1 THR 295 HB 0.05 0.07 0.11 -0.04 4.32 4.51 2nl9A1 THR 295 HG23 -0.17 -0.03 -0.08 -0.04 1.22 0.90 2nl9A1 ASP 296 H 0.16 0.67 -0.20 -0.55 8.40 8.48 2nl9A1 ASP 296 HA 0.20 0.00 0.42 -0.75 4.63 4.49 2nl9A1 ASP 296 HB2 0.13 0.00 0.11 -0.04 2.71 2.91 2nl9A1 ASP 296 HB3 0.10 0.14 0.21 -0.04 2.70 3.11 2nl9A1 VAL 297 H 0.09 0.58 -0.13 -0.55 8.24 8.23 2nl9A1 VAL 297 HA 0.04 0.05 0.41 -0.75 4.13 3.87 2nl9A1 VAL 297 HB 0.10 0.07 0.17 -0.04 2.12 2.41 2nl9A1 VAL 297 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 2nl9A1 VAL 297 HG23 0.07 0.06 0.11 -0.04 0.95 1.15 2nl9A1 LEU 298 H 0.07 0.51 -0.19 -0.55 8.37 8.21 2nl9A1 LEU 298 HA -0.13 0.00 0.21 -0.75 4.35 3.67 2nl9A1 LEU 298 HB2 0.09 0.00 0.14 -0.04 1.64 1.82 2nl9A1 LEU 298 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.53 2nl9A1 LEU 298 HG 0.11 0.24 0.07 -0.04 1.64 2.01 2nl9A1 LEU 298 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.95 2nl9A1 LEU 298 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.80 2nl9A1 VAL 299 H 0.09 0.85 0.01 -0.55 8.24 8.64 2nl9A1 VAL 299 HA 0.05 0.04 0.24 -0.75 4.13 3.71 2nl9A1 VAL 299 HB 0.24 0.07 0.09 -0.04 2.12 2.48 2nl9A1 VAL 299 HG13 0.16 -0.04 -0.13 -0.04 0.97 0.92 2nl9A1 VAL 299 HG23 0.16 -0.00 -0.02 -0.04 0.95 1.04 2nl9A1 ARG 300 H 0.06 0.59 0.00 -0.55 8.46 8.56 2nl9A1 ARG 300 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 2nl9A1 ARG 300 HB2 0.03 -0.11 0.14 -0.04 1.90 1.93 2nl9A1 ARG 300 HB3 0.02 0.16 0.15 -0.04 1.80 2.08 2nl9A1 ARG 300 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 2nl9A1 ARG 300 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 2nl9A1 ARG 300 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2nl9A1 ARG 300 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2nl9A1 THR 301 H -0.04 0.51 -0.07 -0.55 8.28 8.12 2nl9A1 THR 301 HA -0.07 0.11 0.42 -0.75 4.39 4.10 2nl9A1 THR 301 HB -0.11 -0.02 0.12 -0.04 4.32 4.27 2nl9A1 THR 301 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.21 2nl9A1 LYS 302 H -0.12 0.41 -0.28 -0.55 8.42 7.87 2nl9A1 LYS 302 HA -0.15 0.17 0.84 -0.75 4.32 4.42 2nl9A1 LYS 302 HB2 -0.22 0.16 0.12 -0.04 1.87 1.89 2nl9A1 LYS 302 HB3 -0.26 -0.14 0.14 -0.04 1.79 1.49 2nl9A1 LYS 302 HG2 -0.55 0.04 -0.18 -0.04 1.46 0.73 2nl9A1 LYS 302 HG3 -0.91 -0.08 -0.05 -0.04 1.46 0.38 2nl9A1 LYS 302 HD2 -0.80 -0.08 -0.02 -0.04 1.69 0.75 2nl9A1 LYS 302 HD3 -0.45 0.27 -0.21 -0.04 1.68 1.26 2nl9A1 LYS 302 HE2 -1.11 0.00 -0.12 -0.04 2.99 1.73 2nl9A1 LYS 302 HE3 -1.52 -0.07 -0.06 -0.04 2.99 1.29 2nl9A1 ARG 303 H -0.02 0.38 -0.30 -0.55 8.46 7.97 2nl9A1 ARG 303 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 2nl9A1 ARG 303 HB2 0.02 0.25 0.23 -0.04 1.90 2.36 2nl9A1 ARG 303 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2nl9A1 ARG 303 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 2nl9A1 ARG 303 HG3 0.02 -0.06 -0.36 -0.04 1.67 1.23 2nl9A1 ARG 303 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 2nl9A1 ARG 303 HD3 0.05 -0.07 0.05 -0.04 3.22 3.20 2nl9A1 ASP 304 H 0.02 0.21 -0.08 -0.55 8.40 8.00 2nl9A1 ASP 304 HA 0.02 0.04 0.45 -0.75 4.63 4.38 2nl9A1 ASP 304 HB2 0.03 0.05 0.07 -0.04 2.71 2.81 2nl9A1 ASP 304 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 2nl9A1 TRP 305 H 0.17 0.13 -0.28 -0.55 7.97 7.44 2nl9A1 TRP 305 HA -0.10 0.07 0.45 -0.75 4.62 4.29 2nl9A1 TRP 305 HB2 -0.17 0.01 0.09 -0.04 3.23 3.12 2nl9A1 TRP 305 HB3 -0.23 0.13 0.11 -0.04 3.23 3.20 2nl9A1 TRP 305 HD1 -0.14 0.02 0.02 -0.04 7.22 7.08 2nl9A1 TRP 305 HE1 -0.18 0.06 -0.00 -0.04 10.20 10.04 2nl9A1 TRP 305 HE3 -0.44 0.06 -0.25 -0.04 7.59 6.92 2nl9A1 TRP 305 HZ2 -0.43 0.03 -0.17 -0.04 7.44 6.83 2nl9A1 TRP 305 HZ3 -1.64 -0.04 -0.17 -0.04 7.13 5.24 2nl9A1 TRP 305 HH2 -1.98 -0.11 -0.24 -0.04 7.19 4.81 2nl9A1 LEU 306 H 0.14 0.65 -0.19 -0.55 8.37 8.43 2nl9A1 LEU 306 HA -0.13 0.05 0.37 -0.75 4.35 3.88 2nl9A1 LEU 306 HB2 0.04 0.19 0.14 -0.04 1.64 1.96 2nl9A1 LEU 306 HB3 0.00 -0.18 -0.02 -0.04 1.64 1.41 2nl9A1 LEU 306 HG 0.18 0.12 -0.05 -0.04 1.64 1.85 2nl9A1 LEU 306 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2nl9A1 LEU 306 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 2nl9A1 VAL 307 H 0.00 0.64 0.05 -0.55 8.24 8.38 2nl9A1 VAL 307 HA 0.00 -0.09 0.24 -0.75 4.13 3.52 2nl9A1 VAL 307 HB -0.00 0.09 0.19 -0.04 2.12 2.35 2nl9A1 VAL 307 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2nl9A1 VAL 307 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 2nl9A1 LYS 308 H -0.08 0.59 -0.25 -0.55 8.42 8.12 2nl9A1 LYS 308 HA -0.06 0.01 0.29 -0.75 4.32 3.81 2nl9A1 LYS 308 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 2nl9A1 LYS 308 HB3 -0.18 0.07 0.05 -0.04 1.79 1.69 2nl9A1 LYS 308 HG2 -0.08 -0.00 0.03 -0.04 1.46 1.36 2nl9A1 LYS 308 HG3 -0.05 -0.04 0.08 -0.04 1.46 1.42 2nl9A1 LYS 308 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2nl9A1 LYS 308 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.57 2nl9A1 LYS 308 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 2nl9A1 LYS 308 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2nl9A1 GLN 309 H -0.18 0.34 -0.46 -0.55 8.47 7.62 2nl9A1 GLN 309 HA -0.10 0.22 0.87 -0.75 4.36 4.60 2nl9A1 GLN 309 HB2 -0.10 -0.07 0.16 -0.04 2.15 2.10 2nl9A1 GLN 309 HB3 -0.29 0.02 0.01 -0.04 2.02 1.72 2nl9A1 GLN 309 HG2 -0.34 0.21 0.15 -0.04 2.40 2.38 2nl9A1 GLN 309 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 2nl9A1 GLN 309 HE21 -3.29 -0.10 -0.10 -0.04 6.97 3.44 2nl9A1 GLN 309 HE22 -1.78 0.39 -0.11 -0.04 7.69 6.14 2nl9A1 ARG 310 H -0.04 0.59 -0.31 -0.55 8.46 8.15 2nl9A1 ARG 310 HA 0.02 0.05 0.31 -0.75 4.34 3.96 2nl9A1 ARG 310 HB2 0.01 0.11 -0.05 -0.04 1.90 1.93 2nl9A1 ARG 310 HB3 0.03 -0.10 0.17 -0.04 1.80 1.86 2nl9A1 ARG 310 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 2nl9A1 ARG 310 HG3 -0.01 0.07 -0.18 -0.04 1.67 1.50 2nl9A1 ARG 310 HD2 0.01 -0.06 0.00 -0.04 3.22 3.14 2nl9A1 ARG 310 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.19 2nl9A1 GLY 311 H -0.00 0.69 -0.16 -0.55 8.43 8.41 2nl9A1 GLY 311 HA2 0.01 0.02 0.23 -0.51 4.01 3.75 2nl9A1 GLY 311 HA3 0.11 -0.07 0.21 -0.51 4.01 3.74 2nl9A1 TRP 312 H 0.37 0.14 0.19 -0.55 7.97 8.13 2nl9A1 TRP 312 HA -0.02 0.02 0.24 -0.75 4.62 4.11 2nl9A1 TRP 312 HB2 0.02 0.04 0.07 -0.04 3.23 3.32 2nl9A1 TRP 312 HB3 0.01 0.02 0.10 -0.04 3.23 3.31 2nl9A1 TRP 312 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 2nl9A1 TRP 312 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.16 2nl9A1 TRP 312 HE3 -0.55 -0.02 0.00 -0.04 7.59 6.98 2nl9A1 TRP 312 HZ2 0.02 -0.02 -0.00 -0.04 7.44 7.40 2nl9A1 TRP 312 HZ3 -1.28 0.05 -0.07 -0.04 7.13 5.79 2nl9A1 TRP 312 HH2 -0.10 0.03 -0.07 -0.04 7.19 7.01 2nl9A1 ASP 313 H 0.13 0.55 -0.28 -0.55 8.40 8.26 2nl9A1 ASP 313 HA 0.06 -0.02 0.46 -0.75 4.63 4.38 2nl9A1 ASP 313 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 2nl9A1 ASP 313 HB3 0.02 0.26 0.05 -0.04 2.70 2.99 2nl9A1 GLY 314 H 0.02 0.52 -0.24 -0.55 8.43 8.18 2nl9A1 GLY 314 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 2nl9A1 GLY 314 HA3 0.12 0.06 0.25 -0.51 4.01 3.94 2nl9A1 PHE 315 H -0.61 0.16 -0.30 -0.55 8.34 7.04 2nl9A1 PHE 315 HA -1.41 -0.00 0.50 -0.75 4.62 2.95 2nl9A1 PHE 315 HB2 -2.62 -0.06 0.04 -0.04 3.15 0.48 2nl9A1 PHE 315 HB3 -0.40 0.15 0.16 -0.04 3.06 2.94 2nl9A1 PHE 315 HD2 0.13 -0.03 -0.05 -0.04 7.28 7.29 2nl9A1 PHE 315 HE2 0.15 0.10 -0.04 -0.04 7.38 7.55 2nl9A1 PHE 315 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.08 2nl9A1 VAL 316 H 0.06 0.66 0.02 -0.55 8.24 8.43 2nl9A1 VAL 316 HA -0.07 0.03 0.35 -0.75 4.13 3.69 2nl9A1 VAL 316 HB 0.03 0.08 0.17 -0.04 2.12 2.35 2nl9A1 VAL 316 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2nl9A1 VAL 316 HG23 0.18 0.02 -0.09 -0.04 0.95 1.02 2nl9A1 GLU 317 H -0.08 0.54 -0.23 -0.55 8.60 8.28 2nl9A1 GLU 317 HA -0.06 0.04 0.33 -0.75 4.29 3.85 2nl9A1 GLU 317 HB2 -0.04 0.05 0.08 -0.04 2.09 2.15 2nl9A1 GLU 317 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.89 2nl9A1 GLU 317 HG2 -0.05 0.17 0.08 -0.04 2.34 2.49 2nl9A1 GLU 317 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.19 2nl9A1 PHE 318 H -0.09 0.44 -0.18 -0.55 8.34 7.95 2nl9A1 PHE 318 HA -0.18 0.02 0.41 -0.75 4.62 4.11 2nl9A1 PHE 318 HB2 -0.22 0.08 0.19 -0.04 3.15 3.16 2nl9A1 PHE 318 HB3 -0.72 0.02 0.16 -0.04 3.06 2.48 2nl9A1 PHE 318 HD2 -1.11 0.04 -0.04 -0.04 7.28 6.12 2nl9A1 PHE 318 HE2 -0.10 -0.00 -0.01 -0.04 7.38 7.22 2nl9A1 PHE 318 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 2nl9A1 PHE 319 H -0.14 0.41 -0.36 -0.55 8.34 7.70 2nl9A1 PHE 319 HA -0.25 0.13 0.62 -0.75 4.62 4.37 2nl9A1 PHE 319 HB2 -0.42 0.09 0.03 -0.04 3.15 2.82 2nl9A1 PHE 319 HB3 -0.20 -0.05 0.12 -0.04 3.06 2.89 2nl9A1 PHE 319 HD2 -0.57 0.11 -0.03 -0.04 7.28 6.74 2nl9A1 PHE 319 HE2 0.32 -0.04 -0.09 -0.04 7.38 7.53 2nl9A1 PHE 319 HZ 0.41 -0.07 -0.32 -0.04 7.32 7.30 2nl9A1 HIS 320 H 0.01 0.34 -0.49 -0.55 8.41 7.72 2nl9A1 HIS 320 HA -0.04 -0.05 0.43 -0.75 4.63 4.21 2nl9A1 HIS 320 HB2 -0.05 0.07 0.16 -0.04 3.26 3.40 2nl9A1 HIS 320 HB3 -0.07 0.07 0.14 -0.04 3.20 3.29 2nl9A1 HIS 320 HD2 -0.04 -0.04 -0.18 -0.04 6.97 6.67 2nl9A1 HIS 320 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 2nl9A1 VAL 321 H -0.33 0.16 0.24 -0.55 8.24 7.76 2nl9A1 VAL 321 HA -0.17 0.12 0.82 -0.75 4.13 4.15 2nl9A1 VAL 321 HB -0.10 0.02 0.05 -0.04 2.12 2.04 2nl9A1 VAL 321 HG13 -0.06 0.06 -0.10 -0.04 0.97 0.82 2nl9A1 VAL 321 HG23 -0.11 -0.01 0.03 -0.04 0.95 0.82 2nl9A1 GLU 322 H -0.13 0.11 0.03 -0.55 8.60 8.06 2nl9A1 GLU 322 HA -0.15 0.23 0.67 -0.75 4.29 4.28 2nl9A1 GLU 322 HB2 -0.05 0.01 0.07 -0.04 2.09 2.09 2nl9A1 GLU 322 HB3 -0.03 0.01 0.05 -0.04 1.99 1.99 2nl9A1 GLU 322 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 2nl9A1 GLU 322 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29