============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 3 1.000 39.318 20.964 41.475 -99.200 -91.000 HIS 11 0.900 16.307 20.153 51.491 -99.200 -91.000 PHE 33 1.000 26.867 10.912 48.808 -99.200 -91.000 HIS 46 0.900 48.573 16.553 45.136 -99.200 -91.000 PHE 58 1.000 16.386 27.729 56.377 -99.200 -91.000 PHE 71 1.000 37.319 26.136 50.957 -99.200 -91.000 PHE 76 1.000 27.567 24.844 45.988 -99.200 -91.000 HIS 80 0.900 19.386 19.277 47.454 -99.200 -91.000 HIS 87 0.900 5.247 9.123 45.366 -99.200 -91.000 TYR 95 0.840 18.116 17.149 38.543 -99.200 -91.000 HIS 137 0.900 25.739 25.713 31.438 -99.200 -91.000 PHE 139 1.000 36.304 24.929 33.445 -99.200 -91.000 PHE 143 1.000 31.977 16.909 39.347 -99.200 -91.000 HIS 155 0.900 29.233 -2.604 37.222 -99.200 -91.000 HIS 163 0.900 23.796 17.212 32.129 -99.200 -91.000 TYR 165 0.840 18.986 20.758 30.393 -99.200 -91.000 PHE 168 1.000 17.486 21.992 40.422 -99.200 -91.000 TYR 185 0.840 15.195 11.518 42.268 -99.200 -91.000 TRP 200 1.040 24.112 2.334 46.976 -99.200 -91.000 TRP6 200 1.020 23.311 4.544 47.033 -99.200 -91.000 TYR 209 0.840 38.496 7.463 38.781 -99.200 -91.000 PHE 214 1.000 35.643 19.909 37.058 -99.200 -91.000 TYR 217 0.840 38.945 19.883 31.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ne8A1 ALA 178 HA -0.01 -0.11 0.19 -0.75 4.34 3.66 3ne8A1 ALA 178 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.33 3ne8A1 SER 179 H 0.03 0.05 0.06 -0.55 8.46 8.06 3ne8A1 SER 179 HA 0.14 0.17 0.63 -0.75 4.49 4.68 3ne8A1 SER 179 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 3ne8A1 SER 179 HB3 0.06 -0.00 -0.18 -0.04 3.93 3.77 3ne8A1 PHE 180 H 0.23 0.73 0.38 -0.55 8.34 9.13 3ne8A1 PHE 180 HA -0.03 0.06 0.57 -0.75 4.62 4.47 3ne8A1 PHE 180 HB2 -0.02 0.10 0.19 -0.04 3.15 3.39 3ne8A1 PHE 180 HB3 0.02 -0.04 0.19 -0.04 3.06 3.19 3ne8A1 PHE 180 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 3ne8A1 PHE 180 HE2 -0.11 -0.03 -0.08 -0.04 7.38 7.12 3ne8A1 PHE 180 HZ 0.00 0.04 -0.13 -0.04 7.32 7.19 3ne8A1 ARG 181 H -0.62 0.14 0.23 -0.55 8.46 7.67 3ne8A1 ARG 181 HA 0.05 0.29 0.83 -0.75 4.34 4.75 3ne8A1 ARG 181 HB2 -0.19 -0.09 0.24 -0.04 1.90 1.83 3ne8A1 ARG 181 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.74 3ne8A1 ARG 181 HG2 -0.14 -0.04 -0.14 -0.04 1.67 1.30 3ne8A1 ARG 181 HG3 -0.16 0.08 0.01 -0.04 1.67 1.56 3ne8A1 ARG 181 HD2 -0.20 -0.07 0.02 -0.04 3.22 2.93 3ne8A1 ARG 181 HD3 -0.21 0.18 0.08 -0.04 3.22 3.23 3ne8A1 VAL 182 H 0.13 0.79 0.42 -0.55 8.24 9.03 3ne8A1 VAL 182 HA -0.01 0.23 1.07 -0.75 4.13 4.67 3ne8A1 VAL 182 HB 0.06 -0.00 0.02 -0.04 2.12 2.15 3ne8A1 VAL 182 HG13 -0.00 -0.03 -0.26 -0.04 0.97 0.64 3ne8A1 VAL 182 HG23 0.18 0.01 -0.28 -0.04 0.95 0.82 3ne8A1 VAL 183 H 0.04 0.63 0.41 -0.55 8.24 8.78 3ne8A1 VAL 183 HA -0.14 0.35 1.10 -0.75 4.13 4.69 3ne8A1 VAL 183 HB 0.24 -0.04 0.16 -0.04 2.12 2.45 3ne8A1 VAL 183 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.72 3ne8A1 VAL 183 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.64 3ne8A1 LEU 184 H -0.10 0.71 0.42 -0.55 8.37 8.85 3ne8A1 LEU 184 HA -0.19 0.19 1.03 -0.75 4.35 4.62 3ne8A1 LEU 184 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.65 3ne8A1 LEU 184 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.55 3ne8A1 LEU 184 HG -0.06 0.06 -0.13 -0.04 1.64 1.47 3ne8A1 LEU 184 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.78 3ne8A1 LEU 184 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.67 3ne8A1 ASP 185 H -0.29 0.77 0.38 -0.55 8.40 8.72 3ne8A1 ASP 185 HA -0.06 0.10 0.98 -0.75 4.63 4.90 3ne8A1 ASP 185 HB2 -0.06 0.04 -0.09 -0.04 2.71 2.57 3ne8A1 ASP 185 HB3 -0.35 -0.06 0.19 -0.04 2.70 2.44 3ne8A1 PRO 186 HA -0.10 0.02 0.63 -0.51 4.44 4.49 3ne8A1 PRO 186 HB2 -0.04 0.09 0.05 -0.04 2.28 2.35 3ne8A1 PRO 186 HB3 -0.02 -0.00 -0.34 -0.04 2.02 1.61 3ne8A1 PRO 186 HG2 -0.03 0.21 0.18 -0.04 2.03 2.35 3ne8A1 PRO 186 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 3ne8A1 PRO 186 HD2 -0.05 0.00 0.29 -0.04 3.68 3.89 3ne8A1 PRO 186 HD3 -0.06 0.26 0.18 -0.04 3.65 3.99 3ne8A1 GLY 187 H -0.34 0.54 0.40 -0.55 8.43 8.48 3ne8A1 GLY 187 HA2 -0.37 -0.06 0.34 -0.51 4.01 3.40 3ne8A1 GLY 187 HA3 -0.87 -0.07 0.37 -0.51 4.01 2.93 3ne8A1 HIS 188 H -0.45 -0.00 0.18 -0.55 8.41 7.59 3ne8A1 HIS 188 HA -0.01 -0.04 0.32 -0.75 4.63 4.15 3ne8A1 HIS 188 HB2 -0.01 0.15 -0.11 -0.04 3.26 3.25 3ne8A1 HIS 188 HB3 0.05 0.10 -0.01 -0.04 3.20 3.29 3ne8A1 HIS 188 HD2 -0.07 0.09 -0.32 -0.04 6.97 6.62 3ne8A1 HIS 188 HE1 0.13 0.04 0.02 -0.04 7.75 7.89 3ne8A1 GLY 189 H 0.17 0.55 0.18 -0.55 8.43 8.78 3ne8A1 GLY 189 HA2 0.07 -0.06 0.31 -0.51 4.01 3.82 3ne8A1 GLY 189 HA3 0.05 0.46 0.86 -0.51 4.01 4.87 3ne8A1 GLY 190 H 0.08 0.12 -0.17 -0.55 8.43 7.92 3ne8A1 GLY 190 HA2 0.08 0.18 0.10 -0.51 4.01 3.86 3ne8A1 GLY 190 HA3 0.15 -0.07 0.16 -0.51 4.01 3.74 3ne8A1 ILE 191 H 0.09 0.11 0.15 -0.55 8.25 8.05 3ne8A1 ILE 191 HA 0.02 0.00 0.34 -0.75 4.18 3.79 3ne8A1 ILE 191 HB -0.07 0.00 0.05 -0.04 1.89 1.82 3ne8A1 ILE 191 HG12 -0.17 -0.09 0.11 -0.04 1.49 1.29 3ne8A1 ILE 191 HG13 -0.15 0.00 -0.13 -0.04 1.21 0.88 3ne8A1 ILE 191 HG23 -0.06 0.01 0.07 -0.04 0.93 0.91 3ne8A1 ILE 191 HD13 -0.66 0.09 -0.14 -0.04 0.88 0.13 3ne8A1 ASP 192 H 0.28 0.42 -0.44 -0.55 8.40 8.12 3ne8A1 ASP 192 HA 0.13 0.13 0.74 -0.75 4.63 4.89 3ne8A1 ASP 192 HB2 0.47 0.06 0.03 -0.04 2.71 3.23 3ne8A1 ASP 192 HB3 0.36 0.11 0.15 -0.04 2.70 3.27 3ne8A1 GLY 193 H 0.05 0.31 0.09 -0.55 8.43 8.33 3ne8A1 GLY 193 HA2 0.04 0.07 0.43 -0.51 4.01 4.03 3ne8A1 GLY 193 HA3 0.01 0.12 0.28 -0.51 4.01 3.90 3ne8A1 GLY 194 H -0.06 0.02 -0.28 -0.55 8.43 7.57 3ne8A1 GLY 194 HA2 -0.49 0.02 0.25 -0.51 4.01 3.27 3ne8A1 GLY 194 HA3 -0.55 0.01 0.55 -0.51 4.01 3.51 3ne8A1 ALA 195 H -0.18 0.02 0.16 -0.55 8.40 7.85 3ne8A1 ALA 195 HA -0.05 0.11 0.40 -0.75 4.34 4.05 3ne8A1 ALA 195 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3ne8A1 ARG 196 H -0.03 0.18 0.13 -0.55 8.46 8.20 3ne8A1 ARG 196 HA -0.02 0.29 0.96 -0.75 4.34 4.81 3ne8A1 ARG 196 HB2 -0.02 0.02 -0.08 -0.04 1.90 1.78 3ne8A1 ARG 196 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 3ne8A1 ARG 196 HG2 -0.01 0.20 -0.21 -0.04 1.67 1.61 3ne8A1 ARG 196 HG3 -0.01 0.09 -0.14 -0.04 1.67 1.57 3ne8A1 ARG 196 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3ne8A1 ARG 196 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3ne8A1 GLY 197 H -0.02 0.68 0.13 -0.55 8.43 8.68 3ne8A1 GLY 197 HA2 -0.03 0.22 0.62 -0.51 4.01 4.31 3ne8A1 GLY 197 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 3ne8A1 VAL 198 H -0.03 0.17 0.15 -0.55 8.24 7.98 3ne8A1 VAL 198 HA -0.01 0.16 0.40 -0.75 4.13 3.93 3ne8A1 VAL 198 HB -0.02 0.01 0.13 -0.04 2.12 2.19 3ne8A1 VAL 198 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 3ne8A1 VAL 198 HG23 -0.01 0.02 0.04 -0.04 0.95 0.97 3ne8A1 THR 199 H -0.02 -0.03 -0.25 -0.55 8.28 7.43 3ne8A1 THR 199 HA -0.01 0.23 0.61 -0.75 4.39 4.47 3ne8A1 THR 199 HB -0.01 0.09 0.10 -0.04 4.32 4.46 3ne8A1 THR 199 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 3ne8A1 GLY 200 H -0.01 0.41 -0.56 -0.55 8.43 7.73 3ne8A1 GLY 200 HA2 -0.01 0.08 0.23 -0.51 4.01 3.80 3ne8A1 GLY 200 HA3 -0.00 0.19 0.66 -0.51 4.01 4.34 3ne8A1 ILE 201 H -0.01 -0.06 -0.33 -0.55 8.25 7.30 3ne8A1 ILE 201 HA 0.00 0.11 0.38 -0.75 4.18 3.92 3ne8A1 ILE 201 HB -0.00 0.07 -0.00 -0.04 1.89 1.92 3ne8A1 ILE 201 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.22 3ne8A1 ILE 201 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 3ne8A1 ILE 201 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.76 3ne8A1 ILE 201 HD13 0.02 0.02 -0.11 -0.04 0.88 0.76 3ne8A1 LEU 202 H 0.00 0.14 0.21 -0.55 8.37 8.17 3ne8A1 LEU 202 HA -0.01 0.33 1.00 -0.75 4.35 4.91 3ne8A1 LEU 202 HB2 0.01 -0.11 0.16 -0.04 1.64 1.66 3ne8A1 LEU 202 HB3 -0.00 0.08 0.09 -0.04 1.64 1.77 3ne8A1 LEU 202 HG 0.00 0.14 0.01 -0.04 1.64 1.75 3ne8A1 LEU 202 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3ne8A1 LEU 202 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.77 3ne8A1 GLU 203 H -0.04 0.87 0.26 -0.55 8.60 9.14 3ne8A1 GLU 203 HA -0.01 -0.02 0.41 -0.75 4.29 3.92 3ne8A1 GLU 203 HB2 -0.05 0.05 0.23 -0.04 2.09 2.28 3ne8A1 GLU 203 HB3 -0.13 0.04 0.28 -0.04 1.99 2.14 3ne8A1 GLU 203 HG2 0.08 0.15 -0.20 -0.04 2.34 2.33 3ne8A1 GLU 203 HG3 0.02 -0.05 0.08 -0.04 2.34 2.34 3ne8A1 LYS 204 H -0.00 0.58 -0.09 -0.55 8.42 8.35 3ne8A1 LYS 204 HA 0.07 0.25 0.23 -0.75 4.32 4.12 3ne8A1 LYS 204 HB2 0.07 0.01 0.00 -0.04 1.87 1.91 3ne8A1 LYS 204 HB3 0.09 0.01 0.05 -0.04 1.79 1.90 3ne8A1 LYS 204 HG2 0.03 0.04 0.07 -0.04 1.46 1.55 3ne8A1 LYS 204 HG3 0.03 0.00 -0.20 -0.04 1.46 1.25 3ne8A1 LYS 204 HD2 0.05 -0.14 -0.08 -0.04 1.69 1.48 3ne8A1 LYS 204 HD3 0.07 0.14 -0.25 -0.04 1.68 1.59 3ne8A1 LYS 204 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 3ne8A1 LYS 204 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.89 3ne8A1 ASP 205 H 0.02 0.24 -0.36 -0.55 8.40 7.76 3ne8A1 ASP 205 HA 0.02 0.13 0.68 -0.75 4.63 4.71 3ne8A1 ASP 205 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 3ne8A1 ASP 205 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 3ne8A1 VAL 206 H 0.02 0.44 0.01 -0.55 8.24 8.17 3ne8A1 VAL 206 HA 0.06 0.08 0.44 -0.75 4.13 3.96 3ne8A1 VAL 206 HB 0.02 0.03 0.09 -0.04 2.12 2.22 3ne8A1 VAL 206 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.81 3ne8A1 VAL 206 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 3ne8A1 THR 207 H 0.02 0.69 -0.11 -0.55 8.28 8.32 3ne8A1 THR 207 HA 0.04 0.01 0.31 -0.75 4.39 3.99 3ne8A1 THR 207 HB -0.09 -0.08 0.11 -0.04 4.32 4.21 3ne8A1 THR 207 HG23 -0.08 0.00 -0.06 -0.04 1.22 1.05 3ne8A1 LEU 208 H 0.02 0.36 -0.28 -0.55 8.37 7.92 3ne8A1 LEU 208 HA 0.01 0.05 0.52 -0.75 4.35 4.17 3ne8A1 LEU 208 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 3ne8A1 LEU 208 HB3 0.02 0.06 0.13 -0.04 1.64 1.80 3ne8A1 LEU 208 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 3ne8A1 LEU 208 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 3ne8A1 LEU 208 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 3ne8A1 ALA 209 H 0.05 0.52 -0.18 -0.55 8.40 8.24 3ne8A1 ALA 209 HA 0.02 0.03 0.38 -0.75 4.34 4.02 3ne8A1 ALA 209 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3ne8A1 PHE 210 H 0.18 0.59 -0.17 -0.55 8.34 8.39 3ne8A1 PHE 210 HA -0.01 0.06 0.50 -0.75 4.62 4.41 3ne8A1 PHE 210 HB2 0.02 0.04 0.10 -0.04 3.15 3.26 3ne8A1 PHE 210 HB3 -0.02 0.02 0.10 -0.04 3.06 3.12 3ne8A1 PHE 210 HD2 -0.02 -0.02 -0.12 -0.04 7.28 7.08 3ne8A1 PHE 210 HE2 -0.13 0.06 0.03 -0.04 7.38 7.30 3ne8A1 PHE 210 HZ -0.11 0.02 0.03 -0.04 7.32 7.22 3ne8A1 ALA 211 H 0.12 0.63 -0.11 -0.55 8.40 8.49 3ne8A1 ALA 211 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 3ne8A1 ALA 211 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 3ne8A1 ARG 212 H -0.03 0.58 -0.19 -0.55 8.46 8.28 3ne8A1 ARG 212 HA -0.05 0.02 0.47 -0.75 4.34 4.03 3ne8A1 ARG 212 HB2 -0.03 0.10 0.15 -0.04 1.90 2.08 3ne8A1 ARG 212 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.71 3ne8A1 ARG 212 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3ne8A1 ARG 212 HG3 -0.02 0.07 0.07 -0.04 1.67 1.75 3ne8A1 ARG 212 HD2 -0.00 -0.02 -0.16 -0.04 3.22 3.00 3ne8A1 ARG 212 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3ne8A1 ALA 213 H -0.14 0.48 -0.20 -0.55 8.40 7.99 3ne8A1 ALA 213 HA -0.12 0.02 0.48 -0.75 4.34 3.97 3ne8A1 ALA 213 HB3 -0.26 0.03 0.08 -0.04 1.41 1.21 3ne8A1 LEU 214 H -0.33 0.60 -0.10 -0.55 8.37 8.00 3ne8A1 LEU 214 HA -0.20 0.04 0.47 -0.75 4.35 3.91 3ne8A1 LEU 214 HB2 -0.37 0.01 0.10 -0.04 1.64 1.33 3ne8A1 LEU 214 HB3 -0.13 0.06 0.14 -0.04 1.64 1.66 3ne8A1 LEU 214 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 3ne8A1 LEU 214 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 3ne8A1 LEU 214 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 3ne8A1 ARG 215 H -0.09 0.68 -0.11 -0.55 8.46 8.38 3ne8A1 ARG 215 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 3ne8A1 ARG 215 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.84 3ne8A1 ARG 215 HB3 -0.05 0.12 0.17 -0.04 1.80 1.99 3ne8A1 ARG 215 HG2 -0.03 0.02 -0.27 -0.04 1.67 1.35 3ne8A1 ARG 215 HG3 -0.03 -0.03 -0.05 -0.04 1.67 1.53 3ne8A1 ARG 215 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 3ne8A1 ARG 215 HD3 -0.04 -0.06 -0.07 -0.04 3.22 3.01 3ne8A1 ASP 216 H -0.07 0.53 -0.24 -0.55 8.40 8.07 3ne8A1 ASP 216 HA -0.03 0.01 0.35 -0.75 4.63 4.21 3ne8A1 ASP 216 HB2 -0.05 0.03 0.12 -0.04 2.71 2.78 3ne8A1 ASP 216 HB3 -0.07 0.12 0.15 -0.04 2.70 2.87 3ne8A1 GLU 217 H -0.08 0.56 -0.13 -0.55 8.60 8.40 3ne8A1 GLU 217 HA -0.04 0.01 0.45 -0.75 4.29 3.96 3ne8A1 GLU 217 HB2 -0.07 0.08 0.07 -0.04 2.09 2.13 3ne8A1 GLU 217 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 3ne8A1 GLU 217 HG2 -0.11 0.21 0.02 -0.04 2.34 2.42 3ne8A1 GLU 217 HG3 -0.10 -0.05 -0.25 -0.04 2.34 1.90 3ne8A1 LEU 218 H -0.03 0.62 -0.17 -0.55 8.37 8.24 3ne8A1 LEU 218 HA 0.02 -0.02 0.44 -0.75 4.35 4.04 3ne8A1 LEU 218 HB2 0.00 0.11 0.10 -0.04 1.64 1.81 3ne8A1 LEU 218 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.53 3ne8A1 LEU 218 HG 0.01 0.05 0.01 -0.04 1.64 1.67 3ne8A1 LEU 218 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.71 3ne8A1 LEU 218 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 3ne8A1 GLN 219 H -0.01 0.49 -0.23 -0.55 8.47 8.17 3ne8A1 GLN 219 HA 0.00 0.11 0.47 -0.75 4.36 4.18 3ne8A1 GLN 219 HB2 -0.01 0.05 0.11 -0.04 2.15 2.25 3ne8A1 GLN 219 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 3ne8A1 GLN 219 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 3ne8A1 GLN 219 HG3 -0.00 0.05 0.01 -0.04 2.39 2.41 3ne8A1 GLN 219 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 3ne8A1 GLN 219 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 3ne8A1 LYS 220 H -0.01 0.28 -0.40 -0.55 8.42 7.74 3ne8A1 LYS 220 HA -0.01 0.01 0.65 -0.75 4.32 4.22 3ne8A1 LYS 220 HB2 -0.01 0.20 0.14 -0.04 1.87 2.15 3ne8A1 LYS 220 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.66 3ne8A1 LYS 220 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 3ne8A1 LYS 220 HG3 -0.02 0.24 0.05 -0.04 1.46 1.68 3ne8A1 LYS 220 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 3ne8A1 LYS 220 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 3ne8A1 LYS 220 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3ne8A1 LYS 220 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.83 3ne8A1 GLY 221 H 0.00 0.24 -0.35 -0.55 8.43 7.77 3ne8A1 GLY 221 HA2 0.00 0.01 0.52 -0.51 4.01 4.03 3ne8A1 GLY 221 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 3ne8A1 SER 222 H 0.00 0.07 0.16 -0.55 8.46 8.15 3ne8A1 SER 222 HA -0.16 0.22 0.94 -0.75 4.49 4.74 3ne8A1 SER 222 HB2 -0.67 -0.01 0.09 -0.04 3.95 3.31 3ne8A1 SER 222 HB3 -0.14 0.02 0.03 -0.04 3.93 3.80 3ne8A1 HIS 223 H -0.24 0.15 0.12 -0.55 8.41 7.89 3ne8A1 HIS 223 HA 0.03 -0.01 0.29 -0.75 4.63 4.18 3ne8A1 HIS 223 HB2 0.02 0.12 -0.21 -0.04 3.26 3.15 3ne8A1 HIS 223 HB3 0.03 0.19 0.14 -0.04 3.20 3.51 3ne8A1 HIS 223 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 3ne8A1 HIS 223 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 3ne8A1 THR 224 H 0.06 0.21 -0.34 -0.55 8.28 7.65 3ne8A1 THR 224 HA 0.17 0.26 0.92 -0.75 4.39 4.99 3ne8A1 THR 224 HB 0.07 0.07 -0.05 -0.04 4.32 4.38 3ne8A1 THR 224 HG23 0.15 -0.03 -0.21 -0.04 1.22 1.09 3ne8A1 ILE 225 H 0.11 0.77 0.17 -0.55 8.25 8.75 3ne8A1 ILE 225 HA 0.08 0.13 0.88 -0.75 4.18 4.52 3ne8A1 ILE 225 HB 0.09 0.02 0.00 -0.04 1.89 1.96 3ne8A1 ILE 225 HG12 0.05 0.04 -0.12 -0.04 1.49 1.42 3ne8A1 ILE 225 HG13 0.06 -0.07 -0.28 -0.04 1.21 0.88 3ne8A1 ILE 225 HG23 0.20 -0.00 -0.13 -0.04 0.93 0.96 3ne8A1 ILE 225 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3ne8A1 VAL 226 H 0.08 0.21 0.16 -0.55 8.24 8.14 3ne8A1 VAL 226 HA 0.03 0.34 1.02 -0.75 4.13 4.76 3ne8A1 VAL 226 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 3ne8A1 VAL 226 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 3ne8A1 VAL 226 HG23 0.03 0.03 -0.24 -0.04 0.95 0.73 3ne8A1 ALA 227 H -0.26 0.63 0.45 -0.55 8.40 8.67 3ne8A1 ALA 227 HA -0.21 0.13 0.68 -0.75 4.34 4.19 3ne8A1 ALA 227 HB3 -0.87 0.02 0.01 -0.04 1.41 0.52 3ne8A1 LEU 228 H -0.13 0.19 0.12 -0.55 8.37 8.00 3ne8A1 LEU 228 HA -0.09 0.29 1.08 -0.75 4.35 4.87 3ne8A1 LEU 228 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.49 3ne8A1 LEU 228 HB3 -0.05 0.14 -0.06 -0.04 1.64 1.63 3ne8A1 LEU 228 HG -0.06 -0.00 0.05 -0.04 1.64 1.59 3ne8A1 LEU 228 HD13 -0.06 0.03 -0.26 -0.04 0.93 0.59 3ne8A1 LEU 228 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 3ne8A1 THR 229 H -0.03 0.53 0.33 -0.55 8.28 8.56 3ne8A1 THR 229 HA -0.02 0.07 0.51 -0.75 4.39 4.20 3ne8A1 THR 229 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 3ne8A1 THR 229 HG23 0.16 0.01 -0.04 -0.04 1.22 1.31 3ne8A1 ARG 230 H -0.03 0.23 0.05 -0.55 8.46 8.15 3ne8A1 ARG 230 HA -0.02 0.13 0.47 -0.75 4.34 4.16 3ne8A1 ARG 230 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 3ne8A1 ARG 230 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 3ne8A1 ARG 230 HG2 -0.03 -0.06 0.14 -0.04 1.67 1.67 3ne8A1 ARG 230 HG3 -0.02 -0.05 -0.03 -0.04 1.67 1.53 3ne8A1 ARG 230 HD2 -0.00 -0.07 0.22 -0.04 3.22 3.33 3ne8A1 ARG 230 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.21 3ne8A1 ASP 231 H -0.01 0.18 -0.01 -0.55 8.40 8.01 3ne8A1 ASP 231 HA -0.02 0.19 0.72 -0.75 4.63 4.77 3ne8A1 ASP 231 HB2 -0.03 0.01 -0.05 -0.04 2.71 2.60 3ne8A1 ASP 231 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 3ne8A1 SER 232 H -0.00 0.33 -0.01 -0.55 8.46 8.23 3ne8A1 SER 232 HA 0.01 0.13 0.43 -0.75 4.49 4.30 3ne8A1 SER 232 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 3ne8A1 SER 232 HB3 0.01 0.19 -0.14 -0.04 3.93 3.94 3ne8A1 ASP 233 H 0.02 0.21 0.07 -0.55 8.40 8.15 3ne8A1 ASP 233 HA 0.03 0.14 0.60 -0.75 4.63 4.64 3ne8A1 ASP 233 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 3ne8A1 ASP 233 HB3 0.03 0.04 0.24 -0.04 2.70 2.96 3ne8A1 ILE 234 H 0.03 0.50 0.18 -0.55 8.25 8.41 3ne8A1 ILE 234 HA 0.08 0.13 0.80 -0.75 4.18 4.44 3ne8A1 ILE 234 HB 0.06 0.08 -0.02 -0.04 1.89 1.97 3ne8A1 ILE 234 HG12 0.02 -0.04 -0.16 -0.04 1.49 1.26 3ne8A1 ILE 234 HG13 0.02 0.02 -0.21 -0.04 1.21 0.99 3ne8A1 ILE 234 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3ne8A1 ILE 234 HD13 0.02 0.03 -0.08 -0.04 0.88 0.80 3ne8A1 PHE 235 H 0.21 0.13 0.06 -0.55 8.34 8.19 3ne8A1 PHE 235 HA 0.03 0.22 0.49 -0.75 4.62 4.60 3ne8A1 PHE 235 HB2 0.03 -0.17 0.09 -0.04 3.15 3.05 3ne8A1 PHE 235 HB3 0.02 0.02 0.10 -0.04 3.06 3.16 3ne8A1 PHE 235 HD2 0.03 0.00 -0.13 -0.04 7.28 7.14 3ne8A1 PHE 235 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 3ne8A1 PHE 235 HZ 0.04 0.07 0.04 -0.04 7.32 7.42 3ne8A1 LEU 236 H -0.56 0.28 0.07 -0.55 8.37 7.62 3ne8A1 LEU 236 HA -0.12 0.13 0.76 -0.75 4.35 4.37 3ne8A1 LEU 236 HB2 -0.16 0.02 -0.01 -0.04 1.64 1.46 3ne8A1 LEU 236 HB3 -0.10 -0.03 -0.08 -0.04 1.64 1.38 3ne8A1 LEU 236 HG -0.05 0.01 -0.47 -0.04 1.64 1.08 3ne8A1 LEU 236 HD13 -0.03 0.04 -0.19 -0.04 0.93 0.71 3ne8A1 LEU 236 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 3ne8A1 ARG 237 H -0.08 0.18 0.08 -0.55 8.46 8.09 3ne8A1 ARG 237 HA -0.16 0.12 0.62 -0.75 4.34 4.17 3ne8A1 ARG 237 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 3ne8A1 ARG 237 HB3 0.02 -0.10 0.10 -0.04 1.80 1.78 3ne8A1 ARG 237 HG2 0.24 0.05 0.06 -0.04 1.67 1.98 3ne8A1 ARG 237 HG3 0.15 0.08 0.05 -0.04 1.67 1.91 3ne8A1 ARG 237 HD2 0.08 0.04 0.01 -0.04 3.22 3.31 3ne8A1 ARG 237 HD3 0.08 -0.12 0.06 -0.04 3.22 3.20 3ne8A1 LEU 238 H -0.03 0.18 0.19 -0.55 8.37 8.16 3ne8A1 LEU 238 HA -0.02 0.15 0.35 -0.75 4.35 4.07 3ne8A1 LEU 238 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 3ne8A1 LEU 238 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.54 3ne8A1 LEU 238 HG -0.00 -0.01 0.16 -0.04 1.64 1.74 3ne8A1 LEU 238 HD13 0.05 0.03 0.09 -0.04 0.93 1.05 3ne8A1 LEU 238 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 3ne8A1 SER 239 H -0.00 0.11 -0.14 -0.55 8.46 7.87 3ne8A1 SER 239 HA -0.03 0.14 0.37 -0.75 4.49 4.22 3ne8A1 SER 239 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 3ne8A1 SER 239 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 3ne8A1 GLU 240 H -0.02 0.13 -0.44 -0.55 8.60 7.73 3ne8A1 GLU 240 HA -0.02 0.00 0.50 -0.75 4.29 4.02 3ne8A1 GLU 240 HB2 -0.03 0.00 0.07 -0.04 2.09 2.08 3ne8A1 GLU 240 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.91 3ne8A1 GLU 240 HG2 0.00 -0.11 -0.00 -0.04 2.34 2.19 3ne8A1 GLU 240 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3ne8A1 ARG 241 H -0.03 0.37 -0.21 -0.55 8.46 8.04 3ne8A1 ARG 241 HA 0.02 0.11 0.46 -0.75 4.34 4.17 3ne8A1 ARG 241 HB2 0.05 0.10 0.14 -0.04 1.90 2.15 3ne8A1 ARG 241 HB3 0.21 0.00 -0.00 -0.04 1.80 1.97 3ne8A1 ARG 241 HG2 0.01 0.04 -0.06 -0.04 1.67 1.61 3ne8A1 ARG 241 HG3 -0.04 0.05 -0.09 -0.04 1.67 1.55 3ne8A1 ARG 241 HD2 0.00 -0.12 -0.05 -0.04 3.22 3.01 3ne8A1 ARG 241 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 3ne8A1 VAL 242 H -0.09 0.41 -0.12 -0.55 8.24 7.89 3ne8A1 VAL 242 HA -0.51 0.10 0.39 -0.75 4.13 3.35 3ne8A1 VAL 242 HB -0.10 0.05 0.11 -0.04 2.12 2.14 3ne8A1 VAL 242 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 3ne8A1 VAL 242 HG23 -0.15 0.07 0.01 -0.04 0.95 0.83 3ne8A1 LYS 243 H -0.07 0.45 -0.21 -0.55 8.42 8.04 3ne8A1 LYS 243 HA -0.05 0.00 0.36 -0.75 4.32 3.88 3ne8A1 LYS 243 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 3ne8A1 LYS 243 HB3 -0.02 0.00 0.17 -0.04 1.79 1.89 3ne8A1 LYS 243 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 3ne8A1 LYS 243 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 3ne8A1 LYS 243 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 3ne8A1 LYS 243 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3ne8A1 LYS 243 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3ne8A1 LYS 243 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 3ne8A1 LYS 244 H -0.04 0.49 -0.30 -0.55 8.42 8.01 3ne8A1 LYS 244 HA 0.01 0.03 0.41 -0.75 4.32 4.02 3ne8A1 LYS 244 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 3ne8A1 LYS 244 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 3ne8A1 LYS 244 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3ne8A1 LYS 244 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 3ne8A1 LYS 244 HD2 0.00 -0.11 0.00 -0.04 1.69 1.54 3ne8A1 LYS 244 HD3 -0.01 0.10 0.11 -0.04 1.68 1.84 3ne8A1 LYS 244 HE2 -0.00 -0.14 -0.04 -0.04 2.99 2.76 3ne8A1 LYS 244 HE3 -0.01 0.13 0.03 -0.04 2.99 3.10 3ne8A1 ALA 245 H -0.10 0.39 -0.23 -0.55 8.40 7.91 3ne8A1 ALA 245 HA 0.08 0.05 0.37 -0.75 4.34 4.09 3ne8A1 ALA 245 HB3 -0.18 0.03 0.04 -0.04 1.41 1.26 3ne8A1 GLN 246 H -0.06 0.41 -0.16 -0.55 8.47 8.11 3ne8A1 GLN 246 HA -0.01 0.10 0.43 -0.75 4.36 4.13 3ne8A1 GLN 246 HB2 -0.03 0.02 0.12 -0.04 2.15 2.22 3ne8A1 GLN 246 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.95 3ne8A1 GLN 246 HG2 -0.04 0.00 -0.06 -0.04 2.40 2.27 3ne8A1 GLN 246 HG3 -0.08 0.10 -0.00 -0.04 2.39 2.36 3ne8A1 GLN 246 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 3ne8A1 GLN 246 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 3ne8A1 GLU 247 H 0.02 0.62 -0.06 -0.55 8.60 8.63 3ne8A1 GLU 247 HA 0.01 0.00 0.43 -0.75 4.29 3.98 3ne8A1 GLU 247 HB2 0.05 0.00 0.08 -0.04 2.09 2.18 3ne8A1 GLU 247 HB3 0.04 0.00 0.05 -0.04 1.99 2.04 3ne8A1 GLU 247 HG2 0.01 0.29 0.01 -0.04 2.34 2.60 3ne8A1 GLU 247 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 3ne8A1 PHE 248 H 0.17 0.36 -0.49 -0.55 8.34 7.82 3ne8A1 PHE 248 HA -0.02 0.08 0.45 -0.75 4.62 4.37 3ne8A1 PHE 248 HB2 -0.01 0.06 0.02 -0.04 3.15 3.18 3ne8A1 PHE 248 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.97 3ne8A1 PHE 248 HD2 -0.02 -0.03 -0.17 -0.04 7.28 7.01 3ne8A1 PHE 248 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.18 3ne8A1 PHE 248 HZ -0.01 -0.01 -0.29 -0.04 7.32 6.97 3ne8A1 ASP 249 H 0.02 0.36 -0.57 -0.55 8.40 7.66 3ne8A1 ASP 249 HA -0.04 0.02 0.29 -0.75 4.63 4.15 3ne8A1 ASP 249 HB2 -0.19 0.15 -0.07 -0.04 2.71 2.56 3ne8A1 ASP 249 HB3 -0.12 -0.04 0.19 -0.04 2.70 2.70 3ne8A1 ALA 250 H 0.07 0.36 -0.11 -0.55 8.40 8.18 3ne8A1 ALA 250 HA 0.06 0.05 0.26 -0.75 4.34 3.96 3ne8A1 ALA 250 HB3 0.12 -0.03 -0.03 -0.04 1.41 1.43 3ne8A1 ASP 251 H -0.26 0.57 0.41 -0.55 8.40 8.56 3ne8A1 ASP 251 HA -0.19 0.15 0.87 -0.75 4.63 4.71 3ne8A1 ASP 251 HB2 -1.44 0.03 0.19 -0.04 2.71 1.45 3ne8A1 ASP 251 HB3 -0.68 -0.05 0.17 -0.04 2.70 2.09 3ne8A1 LEU 252 H -0.08 0.25 0.14 -0.55 8.37 8.14 3ne8A1 LEU 252 HA 0.06 0.24 0.60 -0.75 4.35 4.49 3ne8A1 LEU 252 HB2 0.25 0.12 -0.20 -0.04 1.64 1.77 3ne8A1 LEU 252 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.53 3ne8A1 LEU 252 HG -0.24 -0.04 -0.33 -0.04 1.64 0.99 3ne8A1 LEU 252 HD13 -0.51 0.02 -0.08 -0.04 0.93 0.32 3ne8A1 LEU 252 HD23 -0.80 -0.02 -0.12 -0.04 0.89 -0.09 3ne8A1 PHE 253 H 0.12 0.63 0.30 -0.55 8.34 8.83 3ne8A1 PHE 253 HA -0.03 0.28 0.98 -0.75 4.62 5.10 3ne8A1 PHE 253 HB2 0.00 -0.01 -0.11 -0.04 3.15 3.00 3ne8A1 PHE 253 HB3 0.01 0.06 0.08 -0.04 3.06 3.17 3ne8A1 PHE 253 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.15 3ne8A1 PHE 253 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.17 3ne8A1 PHE 253 HZ -0.01 -0.12 -0.15 -0.04 7.32 7.00 3ne8A1 ILE 254 H -0.47 0.63 0.34 -0.55 8.25 8.21 3ne8A1 ILE 254 HA -0.16 0.25 1.09 -0.75 4.18 4.60 3ne8A1 ILE 254 HB -0.11 -0.02 0.14 -0.04 1.89 1.87 3ne8A1 ILE 254 HG12 0.05 0.02 -0.15 -0.04 1.49 1.37 3ne8A1 ILE 254 HG13 -0.12 -0.03 -0.42 -0.04 1.21 0.59 3ne8A1 ILE 254 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 3ne8A1 ILE 254 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 3ne8A1 SER 255 H -0.21 0.68 0.40 -0.55 8.46 8.79 3ne8A1 SER 255 HA -0.26 0.19 1.05 -0.75 4.49 4.71 3ne8A1 SER 255 HB2 -0.06 0.04 0.02 -0.04 3.95 3.92 3ne8A1 SER 255 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 3ne8A1 ILE 256 H -0.14 0.76 0.42 -0.55 8.25 8.74 3ne8A1 ILE 256 HA -0.05 0.21 0.85 -0.75 4.18 4.43 3ne8A1 ILE 256 HB -0.07 -0.01 0.20 -0.04 1.89 1.97 3ne8A1 ILE 256 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 3ne8A1 ILE 256 HG13 -0.04 -0.05 -0.33 -0.04 1.21 0.75 3ne8A1 ILE 256 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.73 3ne8A1 ILE 256 HD13 0.12 0.01 -0.10 -0.04 0.88 0.86 3ne8A1 HIS 257 H -0.02 0.68 0.49 -0.55 8.41 9.01 3ne8A1 HIS 257 HA 0.01 0.14 0.89 -0.75 4.63 4.92 3ne8A1 HIS 257 HB2 -0.07 0.08 -0.06 -0.04 3.26 3.17 3ne8A1 HIS 257 HB3 0.01 -0.14 0.03 -0.04 3.20 3.06 3ne8A1 HIS 257 HD2 -0.11 0.08 -0.66 -0.04 6.97 6.24 3ne8A1 HIS 257 HE1 -0.35 -0.02 0.00 -0.04 7.75 7.34 3ne8A1 ALA 258 H 0.09 0.14 0.02 -0.55 8.40 8.11 3ne8A1 ALA 258 HA -0.11 0.31 0.63 -0.75 4.34 4.42 3ne8A1 ALA 258 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3ne8A1 ASP 259 H -0.01 0.19 0.07 -0.55 8.40 8.11 3ne8A1 ASP 259 HA 0.07 0.08 0.40 -0.75 4.63 4.43 3ne8A1 ASP 259 HB2 0.19 0.03 -0.02 -0.04 2.71 2.86 3ne8A1 ASP 259 HB3 0.14 0.17 0.04 -0.04 2.70 3.01 3ne8A1 THR 260 H 0.06 0.17 0.16 -0.55 8.28 8.13 3ne8A1 THR 260 HA 0.07 0.00 0.86 -0.75 4.39 4.57 3ne8A1 THR 260 HB 0.01 0.00 -0.01 -0.04 4.32 4.27 3ne8A1 THR 260 HG23 -0.02 -0.05 -0.09 -0.04 1.22 1.02 3ne8A1 ILE 261 H 0.05 0.20 0.04 -0.55 8.25 7.99 3ne8A1 ILE 261 HA 0.05 0.24 0.83 -0.75 4.18 4.55 3ne8A1 ILE 261 HB -0.08 -0.11 0.06 -0.04 1.89 1.72 3ne8A1 ILE 261 HG12 -0.22 -0.09 -0.09 -0.04 1.49 1.05 3ne8A1 ILE 261 HG13 -0.12 0.17 -0.13 -0.04 1.21 1.09 3ne8A1 ILE 261 HG23 0.02 0.01 -0.19 -0.04 0.93 0.72 3ne8A1 ILE 261 HD13 -0.80 0.02 -0.13 -0.04 0.88 -0.08 3ne8A1 ASP 262 H 0.01 0.12 0.09 -0.55 8.40 8.07 3ne8A1 ASP 262 HA 0.05 0.13 0.18 -0.75 4.63 4.23 3ne8A1 ASP 262 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 3ne8A1 ASP 262 HB3 -0.01 0.08 0.04 -0.04 2.70 2.76 3ne8A1 VAL 263 H -0.01 0.02 -0.19 -0.55 8.24 7.52 3ne8A1 VAL 263 HA -0.05 0.22 0.85 -0.75 4.13 4.39 3ne8A1 VAL 263 HB -0.04 -0.04 0.11 -0.04 2.12 2.11 3ne8A1 VAL 263 HG13 -0.02 -0.04 -0.06 -0.04 0.97 0.80 3ne8A1 VAL 263 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 3ne8A1 HIS 264 H -0.02 0.24 0.15 -0.55 8.41 8.24 3ne8A1 HIS 264 HA -0.02 0.00 0.26 -0.75 4.63 4.11 3ne8A1 HIS 264 HB2 -0.01 0.00 0.12 -0.04 3.26 3.33 3ne8A1 HIS 264 HB3 -0.01 0.00 0.19 -0.04 3.20 3.34 3ne8A1 HIS 264 HD2 -0.01 0.02 -0.39 -0.04 6.97 6.54 3ne8A1 HIS 264 HE1 -0.00 0.00 0.03 -0.04 7.75 7.74 3ne8A1 SER 265 H 0.03 0.04 -0.28 -0.55 8.46 7.71 3ne8A1 SER 265 HA 0.02 0.14 0.53 -0.75 4.49 4.43 3ne8A1 SER 265 HB2 0.00 0.06 0.06 -0.04 3.95 4.04 3ne8A1 SER 265 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 3ne8A1 LEU 266 H -0.02 0.14 -0.40 -0.55 8.37 7.55 3ne8A1 LEU 266 HA -0.03 0.09 0.54 -0.75 4.35 4.19 3ne8A1 LEU 266 HB2 -0.14 0.16 0.09 -0.04 1.64 1.71 3ne8A1 LEU 266 HB3 -0.23 0.01 -0.09 -0.04 1.64 1.28 3ne8A1 LEU 266 HG -0.05 -0.03 -0.05 -0.04 1.64 1.48 3ne8A1 LEU 266 HD13 -0.08 -0.03 0.00 -0.04 0.93 0.78 3ne8A1 LEU 266 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 3ne8A1 ARG 267 H 0.02 0.31 0.22 -0.55 8.46 8.46 3ne8A1 ARG 267 HA 0.23 0.01 0.62 -0.75 4.34 4.46 3ne8A1 ARG 267 HB2 0.06 -0.11 0.06 -0.04 1.90 1.86 3ne8A1 ARG 267 HB3 0.05 0.06 -0.25 -0.04 1.80 1.62 3ne8A1 ARG 267 HG2 0.02 0.12 -0.06 -0.04 1.67 1.71 3ne8A1 ARG 267 HG3 0.04 0.05 -0.24 -0.04 1.67 1.48 3ne8A1 ARG 267 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 3ne8A1 ARG 267 HD3 0.01 0.07 -0.06 -0.04 3.22 3.19 3ne8A1 GLY 268 H 0.18 -0.04 0.05 -0.55 8.43 8.07 3ne8A1 GLY 268 HA2 0.11 0.10 0.20 -0.51 4.01 3.91 3ne8A1 GLY 268 HA3 0.11 0.20 0.43 -0.51 4.01 4.25 3ne8A1 ALA 269 H 0.12 0.61 0.27 -0.55 8.40 8.86 3ne8A1 ALA 269 HA 0.02 0.18 0.39 -0.75 4.34 4.17 3ne8A1 ALA 269 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 3ne8A1 THR 270 H -0.01 0.49 0.34 -0.55 8.28 8.54 3ne8A1 THR 270 HA -0.03 0.25 0.88 -0.75 4.39 4.74 3ne8A1 THR 270 HB 0.14 -0.19 -0.03 -0.04 4.32 4.21 3ne8A1 THR 270 HG23 -0.34 0.01 -0.09 -0.04 1.22 0.75 3ne8A1 VAL 271 H -0.12 0.87 0.41 -0.55 8.24 8.85 3ne8A1 VAL 271 HA -0.00 0.21 1.13 -0.75 4.13 4.72 3ne8A1 VAL 271 HB -0.04 0.00 0.17 -0.04 2.12 2.21 3ne8A1 VAL 271 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 3ne8A1 VAL 271 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.68 3ne8A1 TYR 272 H 0.16 0.76 0.39 -0.55 8.29 9.05 3ne8A1 TYR 272 HA 0.17 0.40 1.05 -0.75 4.56 5.42 3ne8A1 TYR 272 HB2 -0.30 -0.06 0.10 -0.04 3.06 2.76 3ne8A1 TYR 272 HB3 0.10 0.02 -0.05 -0.04 2.98 3.01 3ne8A1 TYR 272 HD2 0.09 0.06 -0.25 -0.04 7.15 7.02 3ne8A1 TYR 272 HE2 0.12 -0.07 -0.15 -0.04 6.85 6.71 3ne8A1 THR 273 H 0.38 0.52 0.42 -0.55 8.28 9.05 3ne8A1 THR 273 HA 0.25 0.22 0.92 -0.75 4.39 5.02 3ne8A1 THR 273 HB 0.29 0.03 0.18 -0.04 4.32 4.77 3ne8A1 THR 273 HG23 0.16 0.01 -0.11 -0.04 1.22 1.24 3ne8A1 ILE 274 H 0.29 0.23 0.21 -0.55 8.25 8.42 3ne8A1 ILE 274 HA 0.30 0.18 0.65 -0.75 4.18 4.56 3ne8A1 ILE 274 HB 0.19 0.03 0.08 -0.04 1.89 2.15 3ne8A1 ILE 274 HG12 0.08 -0.04 -0.18 -0.04 1.49 1.31 3ne8A1 ILE 274 HG13 0.16 -0.11 0.09 -0.04 1.21 1.31 3ne8A1 ILE 274 HG23 0.11 0.02 -0.06 -0.04 0.93 0.95 3ne8A1 ILE 274 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 3ne8A1 SER 275 H 0.15 0.39 -0.04 -0.55 8.46 8.41 3ne8A1 SER 275 HA -0.02 0.11 0.36 -0.75 4.49 4.19 3ne8A1 SER 275 HB2 0.03 0.16 -0.18 -0.04 3.95 3.92 3ne8A1 SER 275 HB3 0.31 -0.09 -0.35 -0.04 3.93 3.76 3ne8A1 ASP 276 H -0.00 0.21 0.05 -0.55 8.40 8.11 3ne8A1 ASP 276 HA 0.01 0.07 0.47 -0.75 4.63 4.43 3ne8A1 ASP 276 HB2 -0.00 0.00 0.09 -0.04 2.71 2.77 3ne8A1 ASP 276 HB3 0.00 0.03 -0.01 -0.04 2.70 2.69 3ne8A1 GLU 277 H 0.06 0.10 -0.16 -0.55 8.60 8.05 3ne8A1 GLU 277 HA 0.04 0.12 0.78 -0.75 4.29 4.47 3ne8A1 GLU 277 HB2 0.04 -0.02 -0.04 -0.04 2.09 2.04 3ne8A1 GLU 277 HB3 0.09 0.01 0.03 -0.04 1.99 2.08 3ne8A1 GLU 277 HG2 0.07 0.15 -0.17 -0.04 2.34 2.36 3ne8A1 GLU 277 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 3ne8A1 ALA 278 H 0.03 0.11 0.09 -0.55 8.40 8.09 3ne8A1 ALA 278 HA 0.09 0.20 0.35 -0.75 4.34 4.23 3ne8A1 ALA 278 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.43 3ne8A1 SER 279 H -0.31 0.52 0.37 -0.55 8.46 8.49 3ne8A1 SER 279 HA -0.33 0.17 0.49 -0.75 4.49 4.07 3ne8A1 SER 279 HB2 -0.53 0.08 0.14 -0.04 3.95 3.60 3ne8A1 SER 279 HB3 -2.10 0.07 0.20 -0.04 3.93 2.06 3ne8A1 ASP 280 H -0.09 0.13 -0.07 -0.55 8.40 7.83 3ne8A1 ASP 280 HA -0.04 0.24 0.56 -0.75 4.63 4.63 3ne8A1 ASP 280 HB2 -0.04 -0.09 0.13 -0.04 2.71 2.68 3ne8A1 ASP 280 HB3 -0.07 0.32 -0.14 -0.04 2.70 2.77 3ne8A1 ALA 281 H -0.02 0.27 0.15 -0.55 8.40 8.25 3ne8A1 ALA 281 HA -0.02 0.12 0.36 -0.75 4.34 4.04 3ne8A1 ALA 281 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 3ne8A1 ILE 282 H -0.01 0.14 -0.11 -0.55 8.25 7.72 3ne8A1 ILE 282 HA -0.01 0.08 0.51 -0.75 4.18 4.01 3ne8A1 ILE 282 HB 0.01 0.03 0.05 -0.04 1.89 1.93 3ne8A1 ILE 282 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.45 3ne8A1 ILE 282 HG13 -0.04 0.10 0.01 -0.04 1.21 1.24 3ne8A1 ILE 282 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 3ne8A1 ILE 282 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 3ne8A1 ALA 283 H 0.04 0.12 -0.22 -0.55 8.40 7.80 3ne8A1 ALA 283 HA 0.16 0.06 0.37 -0.75 4.34 4.18 3ne8A1 ALA 283 HB3 0.16 0.04 0.05 -0.04 1.41 1.61 3ne8A1 LYS 284 H -0.02 0.46 -0.16 -0.55 8.42 8.14 3ne8A1 LYS 284 HA -0.10 -0.00 0.42 -0.75 4.32 3.88 3ne8A1 LYS 284 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 3ne8A1 LYS 284 HB3 -0.03 0.08 0.15 -0.04 1.79 1.95 3ne8A1 LYS 284 HG2 -0.05 0.00 -0.13 -0.04 1.46 1.24 3ne8A1 LYS 284 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.42 3ne8A1 LYS 284 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3ne8A1 LYS 284 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 3ne8A1 LYS 284 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 3ne8A1 LYS 284 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 3ne8A1 SER 285 H -0.03 0.49 -0.13 -0.55 8.46 8.24 3ne8A1 SER 285 HA -0.04 0.07 0.44 -0.75 4.49 4.21 3ne8A1 SER 285 HB2 -0.02 0.09 0.17 -0.04 3.95 4.15 3ne8A1 SER 285 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.03 3ne8A1 LEU 286 H -0.03 0.54 -0.19 -0.55 8.37 8.14 3ne8A1 LEU 286 HA 0.02 0.03 0.44 -0.75 4.35 4.08 3ne8A1 LEU 286 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 3ne8A1 LEU 286 HB3 -0.00 0.09 0.12 -0.04 1.64 1.81 3ne8A1 LEU 286 HG 0.15 -0.02 -0.28 -0.04 1.64 1.45 3ne8A1 LEU 286 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.94 3ne8A1 LEU 286 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 3ne8A1 ALA 287 H -0.31 0.63 -0.14 -0.55 8.40 8.03 3ne8A1 ALA 287 HA -0.59 -0.05 0.37 -0.75 4.34 3.31 3ne8A1 ALA 287 HB3 -0.95 0.04 -0.12 -0.04 1.41 0.34 3ne8A1 GLU 288 H -0.14 0.51 -0.19 -0.55 8.60 8.22 3ne8A1 GLU 288 HA -0.07 0.03 0.42 -0.75 4.29 3.92 3ne8A1 GLU 288 HB2 -0.05 0.11 0.20 -0.04 2.09 2.32 3ne8A1 GLU 288 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3ne8A1 GLU 288 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 3ne8A1 GLU 288 HG3 -0.08 0.16 0.12 -0.04 2.34 2.50 3ne8A1 SER 289 H -0.03 0.52 -0.15 -0.55 8.46 8.26 3ne8A1 SER 289 HA 0.02 0.06 0.45 -0.75 4.49 4.27 3ne8A1 SER 289 HB2 0.03 0.07 0.18 -0.04 3.95 4.19 3ne8A1 SER 289 HB3 0.05 -0.07 0.02 -0.04 3.93 3.88 3ne8A1 GLU 290 H 0.02 0.66 -0.03 -0.55 8.60 8.71 3ne8A1 GLU 290 HA 0.14 0.02 0.45 -0.75 4.29 4.14 3ne8A1 GLU 290 HB2 0.14 0.08 0.10 -0.04 2.09 2.37 3ne8A1 GLU 290 HB3 0.07 -0.08 0.04 -0.04 1.99 1.98 3ne8A1 GLU 290 HG2 0.10 0.14 0.06 -0.04 2.34 2.60 3ne8A1 GLU 290 HG3 0.04 -0.06 -0.05 -0.04 2.34 2.24 3ne8A1 ASN 291 H 0.00 0.62 -0.23 -0.55 8.53 8.38 3ne8A1 ASN 291 HA 0.05 -0.04 0.67 -0.75 4.76 4.68 3ne8A1 ASN 291 HB2 -0.02 0.23 0.18 -0.04 2.88 3.23 3ne8A1 ASN 291 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 3ne8A1 ASN 291 HD21 -0.09 0.46 0.24 -0.04 7.03 7.60 3ne8A1 ASN 291 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 3ne8A1 LYS 292 H 0.04 0.39 -0.28 -0.55 8.42 8.02 3ne8A1 LYS 292 HA 0.05 0.00 0.45 -0.75 4.32 4.06 3ne8A1 LYS 292 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 3ne8A1 LYS 292 HB3 0.02 0.00 0.14 -0.04 1.79 1.91 3ne8A1 LYS 292 HG2 0.05 0.33 0.25 -0.04 1.46 2.05 3ne8A1 LYS 292 HG3 0.06 -0.07 -0.10 -0.04 1.46 1.30 3ne8A1 LYS 292 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3ne8A1 LYS 292 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 3ne8A1 LYS 292 HE2 0.04 -0.00 0.00 -0.04 2.99 2.98 3ne8A1 LYS 292 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 3ne8A1 VAL 293 H 0.10 0.30 -0.47 -0.55 8.24 7.62 3ne8A1 VAL 293 HA 0.14 0.10 0.33 -0.75 4.13 3.95 3ne8A1 VAL 293 HB 0.26 -0.04 0.10 -0.04 2.12 2.40 3ne8A1 VAL 293 HG13 0.24 0.02 0.06 -0.04 0.97 1.25 3ne8A1 VAL 293 HG23 0.09 0.08 0.01 -0.04 0.95 1.08 3ne8A1 ASP 294 H 0.11 0.28 -0.30 -0.55 8.40 7.94 3ne8A1 ASP 294 HA 0.27 0.00 0.42 -0.75 4.63 4.57 3ne8A1 ASP 294 HB2 0.08 0.12 0.11 -0.04 2.71 2.98 3ne8A1 ASP 294 HB3 0.11 0.08 -0.02 -0.04 2.70 2.83 3ne8A1 LEU 295 H 0.11 0.45 -0.31 -0.55 8.37 8.07 3ne8A1 LEU 295 HA 0.06 0.19 0.32 -0.75 4.35 4.17 3ne8A1 LEU 295 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 3ne8A1 LEU 295 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 3ne8A1 LEU 295 HG 0.05 -0.06 0.09 -0.04 1.64 1.68 3ne8A1 LEU 295 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 3ne8A1 LEU 295 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 3ne8A1 LEU 296 H 0.14 0.48 -0.49 -0.55 8.37 7.95 3ne8A1 LEU 296 HA -0.01 0.10 0.36 -0.75 4.35 4.04 3ne8A1 LEU 296 HB2 0.14 0.07 0.05 -0.04 1.64 1.86 3ne8A1 LEU 296 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3ne8A1 LEU 296 HG 0.11 -0.01 0.06 -0.04 1.64 1.76 3ne8A1 LEU 296 HD13 0.16 -0.02 0.05 -0.04 0.93 1.08 3ne8A1 LEU 296 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3ne8A1 ASP 297 H -0.15 0.32 -0.31 -0.55 8.40 7.70 3ne8A1 ASP 297 HA -0.34 0.13 0.73 -0.75 4.63 4.40 3ne8A1 ASP 297 HB2 -0.21 0.02 0.13 -0.04 2.71 2.62 3ne8A1 ASP 297 HB3 -0.80 -0.07 0.05 -0.04 2.70 1.84 3ne8A1 GLY 298 H -0.06 0.50 -0.33 -0.55 8.43 8.00 3ne8A1 GLY 298 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 3ne8A1 GLY 298 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 3ne8A1 LEU 299 H -0.01 -0.05 -0.39 -0.55 8.37 7.36 3ne8A1 LEU 299 HA 0.00 0.20 0.80 -0.75 4.35 4.60 3ne8A1 LEU 299 HB2 0.03 -0.06 -0.04 -0.04 1.64 1.53 3ne8A1 LEU 299 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 3ne8A1 LEU 299 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 3ne8A1 LEU 299 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3ne8A1 LEU 299 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 3ne8A1 PRO 300 HA 0.02 0.02 0.39 -0.51 4.44 4.36 3ne8A1 PRO 300 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 3ne8A1 PRO 300 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 3ne8A1 PRO 300 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 3ne8A1 PRO 300 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 3ne8A1 PRO 300 HD2 0.01 0.07 0.15 -0.04 3.68 3.88 3ne8A1 PRO 300 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 3ne8A1 LYS 301 H 0.02 0.08 0.14 -0.55 8.42 8.10 3ne8A1 LYS 301 HA 0.03 -0.03 0.46 -0.75 4.32 4.03 3ne8A1 LYS 301 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 3ne8A1 LYS 301 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 3ne8A1 LYS 301 HG2 0.02 0.32 -0.15 -0.04 1.46 1.61 3ne8A1 LYS 301 HG3 0.02 -0.12 0.06 -0.04 1.46 1.39 3ne8A1 LYS 301 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 3ne8A1 LYS 301 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3ne8A1 LYS 301 HE2 0.01 0.13 -0.03 -0.04 2.99 3.06 3ne8A1 LYS 301 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 3ne8A1 GLU 302 H 0.03 -0.00 0.06 -0.55 8.60 8.14 3ne8A1 GLU 302 HA 0.02 0.35 0.82 -0.75 4.29 4.72 3ne8A1 GLU 302 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 3ne8A1 GLU 302 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 3ne8A1 GLU 302 HG2 0.03 -0.06 0.10 -0.04 2.34 2.37 3ne8A1 GLU 302 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 3ne8A1 ASP 309 HA 0.00 -0.04 0.26 -0.75 4.63 4.10 3ne8A1 ASP 309 HB2 0.00 0.10 0.08 -0.04 2.71 2.85 3ne8A1 ASP 309 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 3ne8A1 ILE 310 H 0.00 0.17 0.12 -0.55 8.25 8.00 3ne8A1 ILE 310 HA 0.00 0.11 0.39 -0.75 4.18 3.93 3ne8A1 ILE 310 HB 0.00 0.04 -0.02 -0.04 1.89 1.88 3ne8A1 ILE 310 HG12 0.00 -0.00 0.17 -0.04 1.49 1.62 3ne8A1 ILE 310 HG13 0.00 -0.13 0.11 -0.04 1.21 1.16 3ne8A1 ILE 310 HG23 0.00 0.03 0.05 -0.04 0.93 0.97 3ne8A1 ILE 310 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 3ne8A1 LEU 311 H 0.00 0.11 -0.06 -0.55 8.37 7.88 3ne8A1 LEU 311 HA 0.01 0.11 0.43 -0.75 4.35 4.14 3ne8A1 LEU 311 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 3ne8A1 LEU 311 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 3ne8A1 LEU 311 HG 0.00 0.05 0.04 -0.04 1.64 1.69 3ne8A1 LEU 311 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 3ne8A1 LEU 311 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 3ne8A1 LEU 312 H 0.00 0.08 -0.30 -0.55 8.37 7.61 3ne8A1 LEU 312 HA 0.01 0.07 0.46 -0.75 4.35 4.13 3ne8A1 LEU 312 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 3ne8A1 LEU 312 HB3 0.00 0.22 0.10 -0.04 1.64 1.93 3ne8A1 LEU 312 HG 0.01 0.00 -0.17 -0.04 1.64 1.43 3ne8A1 LEU 312 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3ne8A1 LEU 312 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 3ne8A1 ASP 313 H 0.00 0.49 -0.13 -0.55 8.40 8.22 3ne8A1 ASP 313 HA 0.00 0.02 0.40 -0.75 4.63 4.30 3ne8A1 ASP 313 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 3ne8A1 ASP 313 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 3ne8A1 LEU 314 H 0.01 0.55 -0.13 -0.55 8.37 8.26 3ne8A1 LEU 314 HA 0.01 0.02 0.56 -0.75 4.35 4.19 3ne8A1 LEU 314 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 3ne8A1 LEU 314 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3ne8A1 LEU 314 HG 0.01 0.29 0.10 -0.04 1.64 2.00 3ne8A1 LEU 314 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3ne8A1 LEU 314 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3ne8A1 THR 315 H 0.02 0.52 -0.10 -0.55 8.28 8.18 3ne8A1 THR 315 HA 0.04 -0.01 0.43 -0.75 4.39 4.09 3ne8A1 THR 315 HB 0.02 0.11 0.18 -0.04 4.32 4.60 3ne8A1 THR 315 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 3ne8A1 ARG 316 H 0.03 0.57 -0.14 -0.55 8.46 8.36 3ne8A1 ARG 316 HA 0.06 0.22 0.53 -0.75 4.34 4.40 3ne8A1 ARG 316 HB2 0.01 0.14 0.18 -0.04 1.90 2.19 3ne8A1 ARG 316 HB3 0.01 -0.09 0.01 -0.04 1.80 1.68 3ne8A1 ARG 316 HG2 0.02 -0.05 0.09 -0.04 1.67 1.69 3ne8A1 ARG 316 HG3 0.02 0.21 0.09 -0.04 1.67 1.95 3ne8A1 ARG 316 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 3ne8A1 ARG 316 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.07 3ne8A1 ARG 317 H 0.03 0.43 -0.26 -0.55 8.46 8.11 3ne8A1 ARG 317 HA 0.06 -0.01 0.46 -0.75 4.34 4.10 3ne8A1 ARG 317 HB2 0.01 0.09 0.17 -0.04 1.90 2.13 3ne8A1 ARG 317 HB3 0.01 0.11 0.19 -0.04 1.80 2.07 3ne8A1 ARG 317 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.56 3ne8A1 ARG 317 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 3ne8A1 ARG 317 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 3ne8A1 ARG 317 HD3 0.01 0.00 0.02 -0.04 3.22 3.20 3ne8A1 GLU 318 H 0.03 0.54 -0.06 -0.55 8.60 8.56 3ne8A1 GLU 318 HA -0.10 0.00 0.49 -0.75 4.29 3.93 3ne8A1 GLU 318 HB2 0.01 0.00 0.15 -0.04 2.09 2.20 3ne8A1 GLU 318 HB3 0.06 0.00 0.18 -0.04 1.99 2.19 3ne8A1 GLU 318 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 3ne8A1 GLU 318 HG3 -0.10 -0.05 0.05 -0.04 2.34 2.21 3ne8A1 THR 319 H 0.10 0.78 -0.04 -0.55 8.28 8.58 3ne8A1 THR 319 HA 0.33 0.02 0.40 -0.75 4.39 4.39 3ne8A1 THR 319 HB 0.13 0.14 0.12 -0.04 4.32 4.66 3ne8A1 THR 319 HG23 0.16 -0.04 -0.48 -0.04 1.22 0.82 3ne8A1 HIS 320 H 0.18 0.56 -0.25 -0.55 8.41 8.36 3ne8A1 HIS 320 HA 0.10 -0.03 0.44 -0.75 4.63 4.38 3ne8A1 HIS 320 HB2 0.04 0.16 0.16 -0.04 3.26 3.58 3ne8A1 HIS 320 HB3 0.02 0.09 0.14 -0.04 3.20 3.41 3ne8A1 HIS 320 HD2 0.09 -0.03 0.12 -0.04 6.97 7.09 3ne8A1 HIS 320 HE1 -0.06 -0.03 0.00 -0.04 7.75 7.61 3ne8A1 ALA 321 H 0.02 0.53 -0.11 -0.55 8.40 8.30 3ne8A1 ALA 321 HA -0.08 -0.04 0.48 -0.75 4.34 3.95 3ne8A1 ALA 321 HB3 -0.17 0.05 0.14 -0.04 1.41 1.39 3ne8A1 PHE 322 H 0.03 0.48 -0.22 -0.55 8.34 8.09 3ne8A1 PHE 322 HA 0.34 0.01 0.49 -0.75 4.62 4.71 3ne8A1 PHE 322 HB2 0.21 0.16 0.22 -0.04 3.15 3.71 3ne8A1 PHE 322 HB3 0.51 -0.02 0.06 -0.04 3.06 3.58 3ne8A1 PHE 322 HD2 0.25 -0.04 -0.00 -0.04 7.28 7.45 3ne8A1 PHE 322 HE2 -0.09 -0.01 -0.03 -0.04 7.38 7.21 3ne8A1 PHE 322 HZ -0.10 0.02 0.01 -0.04 7.32 7.21 3ne8A1 SER 323 H 0.22 0.62 0.04 -0.55 8.46 8.79 3ne8A1 SER 323 HA 0.14 0.00 0.40 -0.75 4.49 4.28 3ne8A1 SER 323 HB2 0.06 0.08 0.26 -0.04 3.95 4.31 3ne8A1 SER 323 HB3 0.14 0.09 0.17 -0.04 3.93 4.29 3ne8A1 ILE 324 H -0.08 0.68 -0.09 -0.55 8.25 8.21 3ne8A1 ILE 324 HA -0.15 0.00 0.44 -0.75 4.18 3.72 3ne8A1 ILE 324 HB -0.10 0.18 0.18 -0.04 1.89 2.10 3ne8A1 ILE 324 HG12 -0.59 0.21 0.11 -0.04 1.49 1.17 3ne8A1 ILE 324 HG13 -0.28 0.00 -0.00 -0.04 1.21 0.88 3ne8A1 ILE 324 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 3ne8A1 ILE 324 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 3ne8A1 ASN 325 H 0.08 0.63 -0.09 -0.55 8.53 8.60 3ne8A1 ASN 325 HA -0.01 -0.01 0.46 -0.75 4.76 4.45 3ne8A1 ASN 325 HB2 0.14 0.05 0.15 -0.04 2.88 3.18 3ne8A1 ASN 325 HB3 0.44 0.14 0.22 -0.04 2.79 3.55 3ne8A1 ASN 325 HD21 -0.28 -0.00 -0.01 -0.04 7.03 6.70 3ne8A1 ASN 325 HD22 -0.10 -0.01 0.03 -0.04 7.74 7.62 3ne8A1 PHE 326 H 0.12 0.66 -0.12 -0.55 8.34 8.44 3ne8A1 PHE 326 HA -0.26 0.03 0.41 -0.75 4.62 4.04 3ne8A1 PHE 326 HB2 -1.32 0.08 0.07 -0.04 3.15 1.94 3ne8A1 PHE 326 HB3 -0.36 0.08 0.08 -0.04 3.06 2.82 3ne8A1 PHE 326 HD2 -0.34 0.02 -0.10 -0.04 7.28 6.81 3ne8A1 PHE 326 HE2 -0.09 -0.02 -0.28 -0.04 7.38 6.95 3ne8A1 PHE 326 HZ -0.05 0.02 -0.11 -0.04 7.32 7.13 3ne8A1 ALA 327 H -0.10 0.64 -0.10 -0.55 8.40 8.29 3ne8A1 ALA 327 HA -0.32 -0.04 0.39 -0.75 4.34 3.62 3ne8A1 ALA 327 HB3 -0.34 0.02 0.06 -0.04 1.41 1.11 3ne8A1 ASN 328 H -0.23 0.66 -0.18 -0.55 8.53 8.23 3ne8A1 ASN 328 HA -0.17 -0.05 0.40 -0.75 4.76 4.19 3ne8A1 ASN 328 HB2 -0.11 0.20 0.20 -0.04 2.88 3.13 3ne8A1 ASN 328 HB3 -0.09 -0.05 -0.03 -0.04 2.79 2.58 3ne8A1 ASN 328 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 3ne8A1 ASN 328 HD22 -0.06 0.02 -0.02 -0.04 7.74 7.63 3ne8A1 ASN 329 H -0.18 0.57 -0.12 -0.55 8.53 8.25 3ne8A1 ASN 329 HA -0.10 0.01 0.45 -0.75 4.76 4.36 3ne8A1 ASN 329 HB2 -0.06 0.12 0.13 -0.04 2.88 3.02 3ne8A1 ASN 329 HB3 -0.17 0.06 0.07 -0.04 2.79 2.70 3ne8A1 ASN 329 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 3ne8A1 ASN 329 HD22 -0.01 0.12 0.05 -0.04 7.74 7.85 3ne8A1 VAL 330 H -0.46 0.67 -0.13 -0.55 8.24 7.77 3ne8A1 VAL 330 HA -0.24 0.01 0.37 -0.75 4.13 3.51 3ne8A1 VAL 330 HB -0.42 0.13 0.14 -0.04 2.12 1.93 3ne8A1 VAL 330 HG13 -0.17 -0.03 -0.20 -0.04 0.97 0.53 3ne8A1 VAL 330 HG23 -1.02 0.04 -0.03 -0.04 0.95 -0.10 3ne8A1 VAL 331 H -0.18 0.60 -0.14 -0.55 8.24 7.96 3ne8A1 VAL 331 HA -0.07 -0.02 0.35 -0.75 4.13 3.63 3ne8A1 VAL 331 HB -0.09 0.17 0.13 -0.04 2.12 2.29 3ne8A1 VAL 331 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 3ne8A1 VAL 331 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 3ne8A1 SER 332 H -0.09 0.60 -0.14 -0.55 8.46 8.29 3ne8A1 SER 332 HA -0.04 -0.04 0.39 -0.75 4.49 4.05 3ne8A1 SER 332 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 3ne8A1 SER 332 HB3 -0.05 0.13 0.19 -0.04 3.93 4.16 3ne8A1 ASN 333 H -0.05 0.66 -0.12 -0.55 8.53 8.46 3ne8A1 ASN 333 HA -0.01 0.03 0.50 -0.75 4.76 4.52 3ne8A1 ASN 333 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 3ne8A1 ASN 333 HB3 0.08 -0.03 0.01 -0.04 2.79 2.81 3ne8A1 ASN 333 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 3ne8A1 ASN 333 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 3ne8A1 LEU 334 H -0.06 0.68 -0.10 -0.55 8.37 8.35 3ne8A1 LEU 334 HA -0.05 0.04 0.45 -0.75 4.35 4.04 3ne8A1 LEU 334 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 3ne8A1 LEU 334 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 3ne8A1 LEU 334 HG -0.06 0.19 -0.03 -0.04 1.64 1.70 3ne8A1 LEU 334 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 3ne8A1 LEU 334 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.69 3ne8A1 SER 335 H -0.04 0.55 -0.20 -0.55 8.46 8.22 3ne8A1 SER 335 HA -0.03 0.00 0.42 -0.75 4.49 4.13 3ne8A1 SER 335 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 3ne8A1 SER 335 HB3 -0.04 -0.02 0.18 -0.04 3.93 4.02 3ne8A1 LYS 336 H -0.08 0.53 -0.09 -0.55 8.42 8.22 3ne8A1 LYS 336 HA -0.21 0.04 0.44 -0.75 4.32 3.84 3ne8A1 LYS 336 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 3ne8A1 LYS 336 HB3 -0.11 -0.01 0.07 -0.04 1.79 1.69 3ne8A1 LYS 336 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 3ne8A1 LYS 336 HG3 -0.05 0.22 0.11 -0.04 1.46 1.69 3ne8A1 LYS 336 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3ne8A1 LYS 336 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3ne8A1 LYS 336 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3ne8A1 LYS 336 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3ne8A1 SER 337 H -0.13 0.32 -0.48 -0.55 8.46 7.63 3ne8A1 SER 337 HA -0.13 0.12 0.65 -0.75 4.49 4.38 3ne8A1 SER 337 HB2 -0.07 0.02 0.15 -0.04 3.95 4.00 3ne8A1 SER 337 HB3 -0.06 -0.05 0.17 -0.04 3.93 3.95 3ne8A1 HIS 338 H -0.30 0.41 -0.52 -0.55 8.41 7.46 3ne8A1 HIS 338 HA 0.02 0.02 0.28 -0.75 4.63 4.20 3ne8A1 HIS 338 HB2 0.03 0.14 -0.01 -0.04 3.26 3.37 3ne8A1 HIS 338 HB3 0.03 -0.10 0.16 -0.04 3.20 3.25 3ne8A1 HIS 338 HD2 0.01 -0.06 0.02 -0.04 6.97 6.91 3ne8A1 HIS 338 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 3ne8A1 ILE 339 H 0.02 0.46 -0.25 -0.55 8.25 7.93 3ne8A1 ILE 339 HA 0.20 0.06 0.75 -0.75 4.18 4.44 3ne8A1 ILE 339 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 3ne8A1 ILE 339 HG12 -0.06 -0.01 -0.00 -0.04 1.49 1.38 3ne8A1 ILE 339 HG13 -0.02 0.15 -0.16 -0.04 1.21 1.14 3ne8A1 ILE 339 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 3ne8A1 ILE 339 HD13 -0.17 -0.01 -0.03 -0.04 0.88 0.63 3ne8A1 ASN 340 H 0.23 0.10 0.11 -0.55 8.53 8.42 3ne8A1 ASN 340 HA 0.09 0.08 0.28 -0.75 4.76 4.45 3ne8A1 ASN 340 HB2 0.10 0.07 0.07 -0.04 2.88 3.07 3ne8A1 ASN 340 HB3 0.11 -0.11 0.09 -0.04 2.79 2.85 3ne8A1 ASN 340 HD21 0.05 0.05 -0.25 -0.04 7.03 6.84 3ne8A1 ASN 340 HD22 0.06 -0.16 -0.23 -0.04 7.74 7.37 3ne8A1 LEU 341 H 0.06 0.18 0.20 -0.55 8.37 8.25 3ne8A1 LEU 341 HA 0.06 0.12 0.87 -0.75 4.35 4.66 3ne8A1 LEU 341 HB2 0.03 -0.06 0.08 -0.04 1.64 1.64 3ne8A1 LEU 341 HB3 0.02 0.12 0.05 -0.04 1.64 1.79 3ne8A1 LEU 341 HG 0.03 0.13 -0.22 -0.04 1.64 1.54 3ne8A1 LEU 341 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 3ne8A1 LEU 341 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3ne8A1 ILE 342 H 0.07 0.47 -0.05 -0.55 8.25 8.20 3ne8A1 ILE 342 HA 0.05 0.14 0.64 -0.75 4.18 4.27 3ne8A1 ILE 342 HB 0.15 0.05 -0.20 -0.04 1.89 1.86 3ne8A1 ILE 342 HG12 0.01 0.13 -0.01 -0.04 1.49 1.58 3ne8A1 ILE 342 HG13 0.03 -0.04 0.10 -0.04 1.21 1.26 3ne8A1 ILE 342 HG23 0.04 0.06 -0.32 -0.04 0.93 0.67 3ne8A1 ILE 342 HD13 -0.01 -0.05 -0.14 -0.04 0.88 0.64 3ne8A1 ASN 343 H 0.01 0.04 0.12 -0.55 8.53 8.15 3ne8A1 ASN 343 HA 0.01 0.00 0.52 -0.75 4.76 4.53 3ne8A1 ASN 343 HB2 0.00 0.00 0.12 -0.04 2.88 2.96 3ne8A1 ASN 343 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 3ne8A1 ASN 343 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 3ne8A1 ASN 343 HD22 -0.01 0.00 -0.14 -0.04 7.74 7.55 3ne8A1 ASN 344 H -0.00 0.13 0.12 -0.55 8.53 8.23 3ne8A1 ASN 344 HA -0.01 0.04 0.36 -0.75 4.76 4.40 3ne8A1 ASN 344 HB2 -0.04 0.09 -0.02 -0.04 2.88 2.87 3ne8A1 ASN 344 HB3 -0.05 0.05 0.13 -0.04 2.79 2.87 3ne8A1 ASN 344 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 3ne8A1 ASN 344 HD22 -0.03 -0.04 -0.08 -0.04 7.74 7.55 3ne8A1 PRO 345 HA -0.04 0.08 0.19 -0.51 4.44 4.16 3ne8A1 PRO 345 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 3ne8A1 PRO 345 HB3 0.00 0.16 0.07 -0.04 2.02 2.20 3ne8A1 PRO 345 HG2 0.01 0.01 -0.01 -0.04 2.03 1.99 3ne8A1 PRO 345 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 3ne8A1 PRO 345 HD2 0.01 0.05 0.15 -0.04 3.68 3.86 3ne8A1 PRO 345 HD3 0.00 0.09 0.12 -0.04 3.65 3.83 3ne8A1 HIS 346 H 0.05 0.10 -0.24 -0.55 8.41 7.77 3ne8A1 HIS 346 HA -0.11 0.34 1.11 -0.75 4.63 5.22 3ne8A1 HIS 346 HB2 -0.04 0.00 0.01 -0.04 3.26 3.20 3ne8A1 HIS 346 HB3 -0.00 -0.05 0.12 -0.04 3.20 3.23 3ne8A1 HIS 346 HD2 0.01 0.18 0.02 -0.04 6.97 7.14 3ne8A1 HIS 346 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 3ne8A1 ARG 347 H -0.24 0.61 0.27 -0.55 8.46 8.54 3ne8A1 ARG 347 HA -0.38 0.18 0.86 -0.75 4.34 4.25 3ne8A1 ARG 347 HB2 -0.67 -0.03 -0.04 -0.04 1.90 1.12 3ne8A1 ARG 347 HB3 -0.11 -0.22 0.14 -0.04 1.80 1.57 3ne8A1 ARG 347 HG2 -0.18 0.08 -0.13 -0.04 1.67 1.40 3ne8A1 ARG 347 HG3 -0.24 0.13 -0.34 -0.04 1.67 1.18 3ne8A1 ARG 347 HD2 -0.06 -0.09 -0.11 -0.04 3.22 2.93 3ne8A1 ARG 347 HD3 -0.02 -0.22 -0.05 -0.04 3.22 2.88 3ne8A1 TYR 348 H -0.29 0.10 0.26 -0.55 8.29 7.81 3ne8A1 TYR 348 HA 0.35 0.20 0.75 -0.75 4.56 5.10 3ne8A1 TYR 348 HB2 0.16 0.06 -0.20 -0.04 3.06 3.04 3ne8A1 TYR 348 HB3 0.11 0.06 -0.08 -0.04 2.98 3.03 3ne8A1 TYR 348 HD2 -0.15 0.09 -0.31 -0.04 7.15 6.75 3ne8A1 TYR 348 HE2 -0.06 0.10 -0.13 -0.04 6.85 6.72 3ne8A1 ALA 349 H 0.44 0.62 0.33 -0.55 8.40 9.24 3ne8A1 ALA 349 HA 0.10 0.12 0.17 -0.75 4.34 3.98 3ne8A1 ALA 349 HB3 -0.20 -0.02 -0.10 -0.04 1.41 1.04 3ne8A1 ASP 350 H -0.14 0.14 0.03 -0.55 8.40 7.88 3ne8A1 ASP 350 HA 0.04 0.10 0.42 -0.75 4.63 4.43 3ne8A1 ASP 350 HB2 -0.02 0.19 0.15 -0.04 2.71 2.98 3ne8A1 ASP 350 HB3 -0.08 -0.06 0.19 -0.04 2.70 2.72 3ne8A1 PHE 351 H 0.22 0.47 -0.02 -0.55 8.34 8.47 3ne8A1 PHE 351 HA -0.01 0.08 0.55 -0.75 4.62 4.49 3ne8A1 PHE 351 HB2 0.05 0.10 0.02 -0.04 3.15 3.28 3ne8A1 PHE 351 HB3 -0.00 -0.11 -0.09 -0.04 3.06 2.82 3ne8A1 PHE 351 HD2 -0.03 0.09 -0.11 -0.04 7.28 7.20 3ne8A1 PHE 351 HE2 -0.17 0.00 -0.22 -0.04 7.38 6.95 3ne8A1 PHE 351 HZ -0.73 -0.02 -0.16 -0.04 7.32 6.38 3ne8A1 GLN 352 H 0.08 0.20 0.17 -0.55 8.47 8.37 3ne8A1 GLN 352 HA 0.06 0.00 0.29 -0.75 4.36 3.95 3ne8A1 GLN 352 HB2 0.05 -0.05 0.14 -0.04 2.15 2.26 3ne8A1 GLN 352 HB3 0.03 0.00 0.02 -0.04 2.02 2.03 3ne8A1 GLN 352 HG2 0.02 0.00 0.07 -0.04 2.40 2.45 3ne8A1 GLN 352 HG3 0.02 0.00 0.08 -0.04 2.39 2.45 3ne8A1 GLN 352 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 3ne8A1 GLN 352 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 3ne8A1 VAL 353 H 0.14 0.08 -0.31 -0.55 8.24 7.61 3ne8A1 VAL 353 HA 0.06 0.13 0.38 -0.75 4.13 3.95 3ne8A1 VAL 353 HB 0.11 -0.07 0.04 -0.04 2.12 2.16 3ne8A1 VAL 353 HG13 0.14 0.01 -0.22 -0.04 0.97 0.86 3ne8A1 VAL 353 HG23 0.25 0.03 0.03 -0.04 0.95 1.22 3ne8A1 LEU 354 H 0.16 0.34 -0.62 -0.55 8.37 7.70 3ne8A1 LEU 354 HA 0.18 0.20 0.64 -0.75 4.35 4.62 3ne8A1 LEU 354 HB2 0.20 0.08 0.00 -0.04 1.64 1.88 3ne8A1 LEU 354 HB3 0.19 0.07 0.10 -0.04 1.64 1.95 3ne8A1 LEU 354 HG 0.13 -0.18 -0.24 -0.04 1.64 1.31 3ne8A1 LEU 354 HD13 0.13 0.01 -0.22 -0.04 0.93 0.81 3ne8A1 LEU 354 HD23 0.17 0.03 -0.51 -0.04 0.89 0.55 3ne8A1 LYS 355 H 0.04 0.24 -0.44 -0.55 8.42 7.70 3ne8A1 LYS 355 HA 0.05 0.14 0.26 -0.75 4.32 4.02 3ne8A1 LYS 355 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 3ne8A1 LYS 355 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 3ne8A1 LYS 355 HG2 0.06 -0.04 -0.09 -0.04 1.46 1.35 3ne8A1 LYS 355 HG3 0.03 -0.08 0.04 -0.04 1.46 1.40 3ne8A1 LYS 355 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 3ne8A1 LYS 355 HD3 0.03 0.06 -0.12 -0.04 1.68 1.61 3ne8A1 LYS 355 HE2 0.04 -0.03 -0.30 -0.04 2.99 2.66 3ne8A1 LYS 355 HE3 0.02 -0.05 -0.12 -0.04 2.99 2.80 3ne8A1 ALA 356 H -0.04 0.08 -0.40 -0.55 8.40 7.50 3ne8A1 ALA 356 HA -0.04 0.05 0.37 -0.75 4.34 3.96 3ne8A1 ALA 356 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 3ne8A1 PRO 357 HA 0.04 0.13 0.44 -0.51 4.44 4.53 3ne8A1 PRO 357 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 3ne8A1 PRO 357 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3ne8A1 PRO 357 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3ne8A1 PRO 357 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 3ne8A1 PRO 357 HD2 -0.01 -0.00 0.20 -0.04 3.68 3.82 3ne8A1 PRO 357 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 3ne8A1 ASP 358 H 0.02 -0.02 -0.38 -0.55 8.40 7.47 3ne8A1 ASP 358 HA 0.06 0.22 0.69 -0.75 4.63 4.85 3ne8A1 ASP 358 HB2 0.02 0.07 0.08 -0.04 2.71 2.84 3ne8A1 ASP 358 HB3 0.02 -0.04 -0.14 -0.04 2.70 2.51 3ne8A1 VAL 359 H 0.04 0.13 -0.31 -0.55 8.24 7.56 3ne8A1 VAL 359 HA 0.05 0.37 0.78 -0.75 4.13 4.57 3ne8A1 VAL 359 HB -0.01 -0.16 -0.08 -0.04 2.12 1.83 3ne8A1 VAL 359 HG13 0.07 0.07 -0.41 -0.04 0.97 0.67 3ne8A1 VAL 359 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.57 3ne8A1 PRO 360 HA 0.20 0.04 0.47 -0.51 4.44 4.64 3ne8A1 PRO 360 HB2 0.19 0.00 0.08 -0.04 2.28 2.51 3ne8A1 PRO 360 HB3 0.33 -0.08 -0.07 -0.04 2.02 2.16 3ne8A1 PRO 360 HG2 0.17 0.15 0.12 -0.04 2.03 2.44 3ne8A1 PRO 360 HG3 0.37 -0.01 0.10 -0.04 2.03 2.45 3ne8A1 PRO 360 HD2 0.08 0.25 -0.05 -0.04 3.68 3.92 3ne8A1 PRO 360 HD3 0.11 0.18 0.01 -0.04 3.65 3.91 3ne8A1 SER 361 H 0.18 0.17 0.29 -0.55 8.46 8.54 3ne8A1 SER 361 HA 0.22 0.35 1.09 -0.75 4.49 5.39 3ne8A1 SER 361 HB2 0.20 0.01 0.14 -0.04 3.95 4.26 3ne8A1 SER 361 HB3 0.36 -0.08 -0.01 -0.04 3.93 4.16 3ne8A1 VAL 362 H 0.11 0.59 0.45 -0.55 8.24 8.84 3ne8A1 VAL 362 HA 0.13 0.24 0.94 -0.75 4.13 4.69 3ne8A1 VAL 362 HB 0.10 0.01 0.09 -0.04 2.12 2.27 3ne8A1 VAL 362 HG13 0.17 -0.02 -0.13 -0.04 0.97 0.95 3ne8A1 VAL 362 HG23 0.20 -0.01 -0.10 -0.04 0.95 1.00 3ne8A1 LEU 363 H 0.05 0.68 0.35 -0.55 8.37 8.90 3ne8A1 LEU 363 HA -0.03 0.26 1.04 -0.75 4.35 4.87 3ne8A1 LEU 363 HB2 -0.25 -0.03 -0.06 -0.04 1.64 1.25 3ne8A1 LEU 363 HB3 -0.35 -0.06 0.12 -0.04 1.64 1.30 3ne8A1 LEU 363 HG -0.11 0.16 -0.10 -0.04 1.64 1.54 3ne8A1 LEU 363 HD13 -0.86 -0.03 -0.13 -0.04 0.93 -0.13 3ne8A1 LEU 363 HD23 -0.35 -0.03 -0.39 -0.04 0.89 0.08 3ne8A1 ILE 364 H 0.00 0.75 0.33 -0.55 8.25 8.78 3ne8A1 ILE 364 HA 0.02 0.30 1.18 -0.75 4.18 4.93 3ne8A1 ILE 364 HB -0.04 -0.04 0.12 -0.04 1.89 1.89 3ne8A1 ILE 364 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.39 3ne8A1 ILE 364 HG13 0.03 -0.06 -0.22 -0.04 1.21 0.92 3ne8A1 ILE 364 HG23 -0.09 -0.00 -0.24 -0.04 0.93 0.56 3ne8A1 ILE 364 HD13 0.04 0.01 -0.09 -0.04 0.88 0.81 3ne8A1 GLU 365 H 0.04 0.55 0.23 -0.55 8.60 8.88 3ne8A1 GLU 365 HA -0.09 0.12 0.84 -0.75 4.29 4.41 3ne8A1 GLU 365 HB2 -0.10 0.04 0.15 -0.04 2.09 2.14 3ne8A1 GLU 365 HB3 -0.60 -0.01 -0.08 -0.04 1.99 1.26 3ne8A1 GLU 365 HG2 0.15 0.04 -0.16 -0.04 2.34 2.34 3ne8A1 GLU 365 HG3 0.28 0.00 -0.12 -0.04 2.34 2.46 3ne8A1 ILE 366 H -0.18 0.60 0.29 -0.55 8.25 8.40 3ne8A1 ILE 366 HA -0.18 0.00 0.44 -0.75 4.18 3.69 3ne8A1 ILE 366 HB -0.12 0.00 0.05 -0.04 1.89 1.78 3ne8A1 ILE 366 HG12 -0.34 0.11 0.11 -0.04 1.49 1.32 3ne8A1 ILE 366 HG13 -0.79 0.01 -0.02 -0.04 1.21 0.38 3ne8A1 ILE 366 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 3ne8A1 ILE 366 HD13 -0.91 -0.03 -0.06 -0.04 0.88 -0.16 3ne8A1 GLY 367 H -0.19 0.31 0.01 -0.55 8.43 8.01 3ne8A1 GLY 367 HA2 -0.11 0.12 0.03 -0.51 4.01 3.55 3ne8A1 GLY 367 HA3 -0.06 0.08 0.26 -0.51 4.01 3.78 3ne8A1 TYR 368 H 0.09 0.14 0.08 -0.55 8.29 8.05 3ne8A1 TYR 368 HA 0.02 0.21 0.90 -0.75 4.56 4.94 3ne8A1 TYR 368 HB2 0.00 0.10 0.15 -0.04 3.06 3.28 3ne8A1 TYR 368 HB3 0.01 -0.10 0.04 -0.04 2.98 2.89 3ne8A1 TYR 368 HD2 0.04 -0.06 -0.20 -0.04 7.15 6.89 3ne8A1 TYR 368 HE2 0.09 0.12 -0.22 -0.04 6.85 6.80 3ne8A1 LEU 369 H 0.04 0.36 -0.19 -0.55 8.37 8.03 3ne8A1 LEU 369 HA -0.02 0.08 0.30 -0.75 4.35 3.96 3ne8A1 LEU 369 HB2 -0.00 0.02 -0.16 -0.04 1.64 1.46 3ne8A1 LEU 369 HB3 -0.02 0.02 -0.23 -0.04 1.64 1.36 3ne8A1 LEU 369 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 3ne8A1 LEU 369 HD13 -0.02 0.04 -0.19 -0.04 0.93 0.72 3ne8A1 LEU 369 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 3ne8A1 SER 370 H 0.05 0.07 -0.38 -0.55 8.46 7.65 3ne8A1 SER 370 HA -0.23 0.17 0.60 -0.75 4.49 4.27 3ne8A1 SER 370 HB2 -0.39 0.07 0.05 -0.04 3.95 3.63 3ne8A1 SER 370 HB3 -0.17 -0.05 0.13 -0.04 3.93 3.80 3ne8A1 ASN 371 H 0.01 0.44 -0.25 -0.55 8.53 8.19 3ne8A1 ASN 371 HA -0.02 0.27 1.00 -0.75 4.76 5.25 3ne8A1 ASN 371 HB2 0.03 0.31 0.02 -0.04 2.88 3.20 3ne8A1 ASN 371 HB3 0.05 -0.09 0.21 -0.04 2.79 2.92 3ne8A1 ASN 371 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3ne8A1 ASN 371 HD22 0.02 0.45 0.07 -0.04 7.74 8.23 3ne8A1 LYS 372 H -0.02 0.26 0.16 -0.55 8.42 8.27 3ne8A1 LYS 372 HA -0.04 0.07 0.28 -0.75 4.32 3.87 3ne8A1 LYS 372 HB2 -0.02 0.01 0.10 -0.04 1.87 1.93 3ne8A1 LYS 372 HB3 -0.02 0.05 0.04 -0.04 1.79 1.81 3ne8A1 LYS 372 HG2 -0.02 0.01 0.09 -0.04 1.46 1.50 3ne8A1 LYS 372 HG3 -0.01 0.07 0.05 -0.04 1.46 1.53 3ne8A1 LYS 372 HD2 -0.02 0.04 0.02 -0.04 1.69 1.70 3ne8A1 LYS 372 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.53 3ne8A1 LYS 372 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3ne8A1 LYS 372 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3ne8A1 GLU 373 H -0.03 0.11 -0.10 -0.55 8.60 8.04 3ne8A1 GLU 373 HA -0.07 0.16 0.55 -0.75 4.29 4.17 3ne8A1 GLU 373 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 3ne8A1 GLU 373 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 3ne8A1 GLU 373 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 3ne8A1 GLU 373 HG3 -0.03 0.08 0.01 -0.04 2.34 2.36 3ne8A1 ASP 374 H -0.05 0.11 -0.19 -0.55 8.40 7.72 3ne8A1 ASP 374 HA -0.21 0.09 0.48 -0.75 4.63 4.24 3ne8A1 ASP 374 HB2 -0.00 0.26 0.17 -0.04 2.71 3.10 3ne8A1 ASP 374 HB3 -0.06 -0.08 -0.10 -0.04 2.70 2.43 3ne8A1 GLU 375 H -0.07 0.52 -0.25 -0.55 8.60 8.25 3ne8A1 GLU 375 HA -0.07 -0.04 0.31 -0.75 4.29 3.74 3ne8A1 GLU 375 HB2 -0.05 0.09 0.07 -0.04 2.09 2.16 3ne8A1 GLU 375 HB3 -0.05 0.18 0.10 -0.04 1.99 2.18 3ne8A1 GLU 375 HG2 -0.04 0.06 -0.18 -0.04 2.34 2.14 3ne8A1 GLU 375 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 3ne8A1 LYS 376 H -0.11 0.36 -0.32 -0.55 8.42 7.81 3ne8A1 LYS 376 HA -0.08 0.03 0.40 -0.75 4.32 3.92 3ne8A1 LYS 376 HB2 -0.12 0.13 0.17 -0.04 1.87 2.02 3ne8A1 LYS 376 HB3 -0.10 -0.00 0.01 -0.04 1.79 1.66 3ne8A1 LYS 376 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.37 3ne8A1 LYS 376 HG3 -0.06 0.09 0.08 -0.04 1.46 1.54 3ne8A1 LYS 376 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 3ne8A1 LYS 376 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 3ne8A1 LYS 376 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3ne8A1 LYS 376 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3ne8A1 LEU 377 H -0.32 0.37 -0.15 -0.55 8.37 7.72 3ne8A1 LEU 377 HA -0.53 0.08 0.58 -0.75 4.35 3.73 3ne8A1 LEU 377 HB2 -0.93 0.04 0.14 -0.04 1.64 0.85 3ne8A1 LEU 377 HB3 -2.70 0.01 0.00 -0.04 1.64 -1.09 3ne8A1 LEU 377 HG -0.45 0.13 0.07 -0.04 1.64 1.35 3ne8A1 LEU 377 HD13 -0.48 -0.02 0.00 -0.04 0.93 0.39 3ne8A1 LEU 377 HD23 -0.67 0.01 0.01 -0.04 0.89 0.20 3ne8A1 LEU 378 H -0.27 0.65 -0.12 -0.55 8.37 8.08 3ne8A1 LEU 378 HA 0.11 0.00 0.20 -0.75 4.35 3.90 3ne8A1 LEU 378 HB2 -0.06 0.08 0.02 -0.04 1.64 1.64 3ne8A1 LEU 378 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3ne8A1 LEU 378 HG -0.15 0.00 -0.13 -0.04 1.64 1.31 3ne8A1 LEU 378 HD13 -0.05 0.00 -0.45 -0.04 0.93 0.40 3ne8A1 LEU 378 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.69 3ne8A1 ASN 379 H -0.05 0.38 -0.48 -0.55 8.53 7.83 3ne8A1 ASN 379 HA 0.04 0.00 0.52 -0.75 4.76 4.56 3ne8A1 ASN 379 HB2 -0.02 0.02 0.05 -0.04 2.88 2.90 3ne8A1 ASN 379 HB3 -0.02 0.00 -0.01 -0.04 2.79 2.72 3ne8A1 ASN 379 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 3ne8A1 ASN 379 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 3ne8A1 ASN 380 H 0.06 0.51 -0.43 -0.55 8.53 8.13 3ne8A1 ASN 380 HA 0.07 0.19 0.73 -0.75 4.76 4.99 3ne8A1 ASN 380 HB2 0.02 0.15 0.12 -0.04 2.88 3.14 3ne8A1 ASN 380 HB3 0.13 0.14 0.31 -0.04 2.79 3.33 3ne8A1 ASN 380 HD21 0.10 0.02 0.02 -0.04 7.03 7.14 3ne8A1 ASN 380 HD22 0.05 0.08 0.05 -0.04 7.74 7.88 3ne8A1 PRO 381 HA 0.12 0.12 0.29 -0.51 4.44 4.46 3ne8A1 PRO 381 HB2 0.04 0.05 -0.03 -0.04 2.28 2.30 3ne8A1 PRO 381 HB3 0.05 0.08 0.07 -0.04 2.02 2.17 3ne8A1 PRO 381 HG2 0.04 -0.00 0.09 -0.04 2.03 2.13 3ne8A1 PRO 381 HG3 0.04 0.10 0.09 -0.04 2.03 2.21 3ne8A1 PRO 381 HD2 0.06 0.06 0.29 -0.04 3.68 4.05 3ne8A1 PRO 381 HD3 0.06 0.38 0.26 -0.04 3.65 4.31 3ne8A1 GLN 382 H 0.10 0.12 -0.18 -0.55 8.47 7.96 3ne8A1 GLN 382 HA 0.04 0.00 0.53 -0.75 4.36 4.17 3ne8A1 GLN 382 HB2 0.05 0.00 0.08 -0.04 2.15 2.24 3ne8A1 GLN 382 HB3 0.09 0.00 0.05 -0.04 2.02 2.13 3ne8A1 GLN 382 HG2 0.04 0.02 -0.02 -0.04 2.40 2.41 3ne8A1 GLN 382 HG3 0.06 0.02 -0.16 -0.04 2.39 2.26 3ne8A1 GLN 382 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 3ne8A1 GLN 382 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 3ne8A1 TRP 383 H 0.30 0.12 -0.19 -0.55 7.97 7.65 3ne8A1 TRP 383 HA 0.03 0.09 0.51 -0.75 4.62 4.49 3ne8A1 TRP 383 HB2 0.02 -0.04 0.13 -0.04 3.23 3.30 3ne8A1 TRP 383 HB3 0.03 0.21 0.20 -0.04 3.23 3.63 3ne8A1 TRP 383 HD1 0.03 0.03 0.05 -0.04 7.22 7.28 3ne8A1 TRP 383 HE1 0.03 -0.02 0.05 -0.04 10.20 10.21 3ne8A1 TRP 383 HE3 0.06 0.16 -0.24 -0.04 7.59 7.52 3ne8A1 TRP 383 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 3ne8A1 TRP 383 HZ3 0.01 -0.07 -0.20 -0.04 7.13 6.83 3ne8A1 TRP 383 HH2 -0.05 0.20 -0.04 -0.04 7.19 7.26 3ne8A1 ARG 384 H 0.34 0.47 -0.11 -0.55 8.46 8.61 3ne8A1 ARG 384 HA -0.06 0.00 0.34 -0.75 4.34 3.87 3ne8A1 ARG 384 HB2 0.15 0.03 0.08 -0.04 1.90 2.12 3ne8A1 ARG 384 HB3 0.24 -0.02 -0.02 -0.04 1.80 1.95 3ne8A1 ARG 384 HG2 0.60 -0.10 -0.03 -0.04 1.67 2.10 3ne8A1 ARG 384 HG3 0.42 0.18 -0.09 -0.04 1.67 2.14 3ne8A1 ARG 384 HD2 0.37 -0.08 -0.03 -0.04 3.22 3.44 3ne8A1 ARG 384 HD3 0.24 0.24 0.02 -0.04 3.22 3.68 3ne8A1 LYS 385 H -0.02 0.40 -0.26 -0.55 8.42 7.99 3ne8A1 LYS 385 HA -0.16 0.01 0.42 -0.75 4.32 3.83 3ne8A1 LYS 385 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 3ne8A1 LYS 385 HB3 -0.04 0.04 0.16 -0.04 1.79 1.90 3ne8A1 LYS 385 HG2 -0.07 -0.00 -0.19 -0.04 1.46 1.15 3ne8A1 LYS 385 HG3 -0.08 -0.00 0.02 -0.04 1.46 1.35 3ne8A1 LYS 385 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 3ne8A1 LYS 385 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 3ne8A1 LYS 385 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 3ne8A1 LYS 385 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 3ne8A1 GLN 386 H -0.15 0.41 -0.24 -0.55 8.47 7.95 3ne8A1 GLN 386 HA -0.12 0.00 0.32 -0.75 4.36 3.81 3ne8A1 GLN 386 HB2 -0.27 0.13 0.21 -0.04 2.15 2.18 3ne8A1 GLN 386 HB3 -0.14 -0.03 0.14 -0.04 2.02 1.95 3ne8A1 GLN 386 HG2 -0.05 -0.03 0.03 -0.04 2.40 2.31 3ne8A1 GLN 386 HG3 -0.05 0.11 0.08 -0.04 2.39 2.49 3ne8A1 GLN 386 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 3ne8A1 GLN 386 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3ne8A1 ALA 388 HA -0.12 -0.16 0.32 -0.75 4.34 3.62 3ne8A1 ALA 388 HB3 -0.51 0.01 -0.03 -0.04 1.41 0.84 3ne8A1 ALA 389 H -0.12 0.73 -0.79 -0.55 8.40 7.66 3ne8A1 ALA 389 HA -0.04 -0.00 0.43 -0.75 4.34 3.97 3ne8A1 ALA 389 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 3ne8A1 SER 390 H -0.06 0.50 0.23 -0.55 8.46 8.59 3ne8A1 SER 390 HA 0.01 0.06 0.46 -0.75 4.49 4.27 3ne8A1 SER 390 HB2 -0.07 0.12 0.08 -0.04 3.95 4.04 3ne8A1 SER 390 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.82 3ne8A1 ILE 391 H 0.01 0.19 -0.20 -0.55 8.25 7.70 3ne8A1 ILE 391 HA 0.03 -0.00 0.44 -0.75 4.18 3.90 3ne8A1 ILE 391 HB 0.08 0.16 0.09 -0.04 1.89 2.18 3ne8A1 ILE 391 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 3ne8A1 ILE 391 HG13 0.04 -0.01 -0.02 -0.04 1.21 1.18 3ne8A1 ILE 391 HG23 0.17 -0.01 -0.12 -0.04 0.93 0.93 3ne8A1 ILE 391 HD13 0.19 0.00 -0.04 -0.04 0.88 1.00 3ne8A1 ALA 392 H 0.03 0.65 -0.22 -0.55 8.40 8.32 3ne8A1 ALA 392 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 3ne8A1 ALA 392 HB3 0.02 0.06 0.00 -0.04 1.41 1.45 3ne8A1 TYR 393 H 0.16 0.52 -0.20 -0.55 8.29 8.22 3ne8A1 TYR 393 HA 0.01 0.01 0.49 -0.75 4.56 4.32 3ne8A1 TYR 393 HB2 -0.01 0.07 0.14 -0.04 3.06 3.21 3ne8A1 TYR 393 HB3 -0.02 0.14 0.18 -0.04 2.98 3.24 3ne8A1 TYR 393 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.08 3ne8A1 TYR 393 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 3ne8A1 SER 394 H 0.11 0.56 -0.14 -0.55 8.46 8.44 3ne8A1 SER 394 HA -0.08 -0.00 0.40 -0.75 4.49 4.05 3ne8A1 SER 394 HB2 0.01 0.14 0.11 -0.04 3.95 4.17 3ne8A1 SER 394 HB3 -0.15 -0.08 -0.10 -0.04 3.93 3.56 3ne8A1 ILE 395 H 0.16 0.63 -0.20 -0.55 8.25 8.28 3ne8A1 ILE 395 HA 0.24 -0.01 0.46 -0.75 4.18 4.11 3ne8A1 ILE 395 HB 0.10 0.17 0.12 -0.04 1.89 2.24 3ne8A1 ILE 395 HG12 -0.02 -0.06 -0.07 -0.04 1.49 1.30 3ne8A1 ILE 395 HG13 0.34 0.11 -0.02 -0.04 1.21 1.60 3ne8A1 ILE 395 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.83 3ne8A1 ILE 395 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 3ne8A1 ARG 396 H -0.01 0.59 -0.09 -0.55 8.46 8.40 3ne8A1 ARG 396 HA -0.10 0.00 0.46 -0.75 4.34 3.95 3ne8A1 ARG 396 HB2 -0.13 0.10 0.17 -0.04 1.90 2.00 3ne8A1 ARG 396 HB3 -0.06 0.00 0.06 -0.04 1.80 1.76 3ne8A1 ARG 396 HG2 0.02 0.14 0.11 -0.04 1.67 1.90 3ne8A1 ARG 396 HG3 0.04 0.00 0.02 -0.04 1.67 1.68 3ne8A1 ARG 396 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 3ne8A1 ARG 396 HD3 0.03 -0.06 0.06 -0.04 3.22 3.20 3ne8A1 GLN 397 H -0.19 0.58 -0.17 -0.55 8.47 8.14 3ne8A1 GLN 397 HA -0.13 0.03 0.48 -0.75 4.36 3.98 3ne8A1 GLN 397 HB2 -0.13 0.13 0.16 -0.04 2.15 2.27 3ne8A1 GLN 397 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 3ne8A1 GLN 397 HG2 -0.30 -0.03 0.02 -0.04 2.40 2.05 3ne8A1 GLN 397 HG3 -0.76 0.17 0.05 -0.04 2.39 1.81 3ne8A1 GLN 397 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.94 3ne8A1 GLN 397 HE22 -0.10 0.00 -0.02 -0.04 7.69 7.53 3ne8A1 PHE 398 H 0.14 0.57 -0.13 -0.55 8.34 8.37 3ne8A1 PHE 398 HA 0.08 -0.02 0.47 -0.75 4.62 4.39 3ne8A1 PHE 398 HB2 0.25 0.04 0.12 -0.04 3.15 3.51 3ne8A1 PHE 398 HB3 -0.09 0.13 0.18 -0.04 3.06 3.24 3ne8A1 PHE 398 HD2 0.10 0.01 -0.06 -0.04 7.28 7.29 3ne8A1 PHE 398 HE2 0.25 0.08 0.03 -0.04 7.38 7.70 3ne8A1 PHE 398 HZ 0.09 -0.03 0.00 -0.04 7.32 7.34 3ne8A1 ALA 399 H -0.35 0.66 -0.11 -0.55 8.40 8.05 3ne8A1 ALA 399 HA -1.31 0.01 0.44 -0.75 4.34 2.72 3ne8A1 ALA 399 HB3 -0.70 0.05 0.12 -0.04 1.41 0.84 3ne8A1 GLU 400 H -0.18 0.50 -0.16 -0.55 8.60 8.21 3ne8A1 GLU 400 HA -0.12 0.00 0.41 -0.75 4.29 3.82 3ne8A1 GLU 400 HB2 -0.06 0.00 0.17 -0.04 2.09 2.16 3ne8A1 GLU 400 HB3 -0.05 0.00 0.03 -0.04 1.99 1.93 3ne8A1 GLU 400 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.26 3ne8A1 GLU 400 HG3 -0.10 0.13 0.10 -0.04 2.34 2.44 3ne8A1 TYR 401 H -0.00 0.50 -0.21 -0.55 8.29 8.03 3ne8A1 TYR 401 HA -0.07 0.04 0.48 -0.75 4.56 4.26 3ne8A1 TYR 401 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.07 3ne8A1 TYR 401 HB3 -0.14 0.13 0.23 -0.04 2.98 3.17 3ne8A1 TYR 401 HD2 -0.05 0.02 0.03 -0.04 7.15 7.11 3ne8A1 TYR 401 HE2 0.25 -0.02 -0.03 -0.04 6.85 7.01 3ne8A1 ARG 402 H -0.41 0.67 0.02 -0.55 8.46 8.19 3ne8A1 ARG 402 HA -0.66 0.00 0.36 -0.75 4.34 3.29 3ne8A1 ARG 402 HB2 -0.33 0.10 0.18 -0.04 1.90 1.81 3ne8A1 ARG 402 HB3 -0.34 0.00 0.07 -0.04 1.80 1.49 3ne8A1 ARG 402 HG2 -1.14 0.14 0.13 -0.04 1.67 0.76 3ne8A1 ARG 402 HG3 -0.76 -0.03 0.01 -0.04 1.67 0.84 3ne8A1 ARG 402 HD2 -1.13 -0.06 0.05 -0.04 3.22 2.04 3ne8A1 ARG 402 HD3 -1.41 -0.06 0.05 -0.04 3.22 1.76 3ne8A1 GLN 403 H -0.21 0.48 -0.33 -0.55 8.47 7.86 3ne8A1 GLN 403 HA -0.11 0.10 0.47 -0.75 4.36 4.06 3ne8A1 GLN 403 HB2 -0.11 0.04 0.11 -0.04 2.15 2.15 3ne8A1 GLN 403 HB3 -0.08 -0.02 0.12 -0.04 2.02 2.00 3ne8A1 GLN 403 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 3ne8A1 GLN 403 HG3 -0.08 -0.01 0.05 -0.04 2.39 2.31 3ne8A1 GLN 403 HE21 0.01 0.28 0.05 -0.04 6.97 7.26 3ne8A1 GLN 403 HE22 0.11 -0.13 -0.11 -0.04 7.69 7.52 3ne8A1 LYS 404 H -0.15 0.38 -0.38 -0.55 8.42 7.72 3ne8A1 LYS 404 HA -0.05 0.07 0.64 -0.75 4.32 4.21 3ne8A1 LYS 404 HB2 -0.06 0.17 0.15 -0.04 1.87 2.10 3ne8A1 LYS 404 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.71 3ne8A1 LYS 404 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 3ne8A1 LYS 404 HG3 -0.03 0.26 0.10 -0.04 1.46 1.75 3ne8A1 LYS 404 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 3ne8A1 LYS 404 HD3 0.03 -0.05 0.03 -0.04 1.68 1.64 3ne8A1 LYS 404 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3ne8A1 LYS 404 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 3ne8A1 ILE 405 H -0.15 0.35 -0.32 -0.55 8.25 7.58 3ne8A1 ILE 405 HA -0.05 0.07 0.26 -0.75 4.18 3.71 3ne8A1 ILE 405 HB -0.10 0.14 0.15 -0.04 1.89 2.04 3ne8A1 ILE 405 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 3ne8A1 ILE 405 HG13 -0.31 0.14 0.02 -0.04 1.21 1.01 3ne8A1 ILE 405 HG23 0.02 -0.03 0.05 -0.04 0.93 0.94 3ne8A1 ILE 405 HD13 -0.31 -0.04 -0.01 -0.04 0.88 0.48 3ne8A1 GLN 407 HA -0.01 0.00 0.20 -0.75 4.36 3.79 3ne8A1 GLN 407 HB2 -0.02 0.00 0.28 -0.04 2.15 2.36 3ne8A1 GLN 407 HB3 -0.02 0.00 0.16 -0.04 2.02 2.12 3ne8A1 GLN 407 HG2 -0.02 0.07 -0.00 -0.04 2.40 2.40 3ne8A1 GLN 407 HG3 -0.02 0.00 0.02 -0.04 2.39 2.35 3ne8A1 GLN 407 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 3ne8A1 GLN 407 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 3ne8A1 PRO 408 HA -0.01 0.18 0.50 -0.51 4.44 4.61 3ne8A1 PRO 408 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 3ne8A1 PRO 408 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 3ne8A1 PRO 408 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 3ne8A1 PRO 408 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 3ne8A1 PRO 408 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 3ne8A1 PRO 408 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 3ne8A1 LEU 409 H -0.01 0.11 -0.29 -0.55 8.37 7.63 3ne8A1 LEU 409 HA -0.00 0.15 0.34 -0.75 4.35 4.09 3ne8A1 LEU 409 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3ne8A1 LEU 409 HB3 -0.00 0.01 0.04 -0.04 1.64 1.64 3ne8A1 LEU 409 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 3ne8A1 LEU 409 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3ne8A1 LEU 409 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78