============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 11 0.900 -5.649 16.295 23.604 -99.200 -91.000 TYR 13 0.840 -1.734 14.347 13.229 -99.200 -91.000 TYR 16 0.840 3.154 18.170 15.343 -99.200 -91.000 PHE 20 1.000 4.440 22.652 17.580 -99.200 -91.000 PHE 41 1.000 16.083 33.445 -4.618 -99.200 -91.000 TYR 44 0.840 23.488 29.814 -5.669 -99.200 -91.000 PHE 63 1.000 23.134 34.234 16.859 -99.200 -91.000 PHE 68 1.000 10.537 37.024 14.633 -99.200 -91.000 TYR 80 0.840 2.304 19.250 21.500 -99.200 -91.000 PHE 87 1.000 3.557 21.651 30.924 -99.200 -91.000 TYR 101 0.840 17.079 22.641 32.453 -99.200 -91.000 HIS 104 0.900 17.616 26.324 23.070 -99.200 -91.000 TYR 108 0.840 18.684 23.333 17.875 -99.200 -91.000 PHE 128 1.000 17.103 23.855 0.483 -99.200 -91.000 PHE 133 1.000 25.225 31.953 2.278 -99.200 -91.000 PHE 141 1.000 28.298 34.831 13.747 -99.200 -91.000 PHE 144 1.000 26.019 29.281 16.660 -99.200 -91.000 PHE 149 1.000 22.184 21.581 7.254 -99.200 -91.000 PHE 151 1.000 18.742 15.171 15.764 -99.200 -91.000 PHE 155 1.000 14.179 12.708 14.597 -99.200 -91.000 PHE 168 1.000 11.356 12.260 19.970 -99.200 -91.000 HIS 206 0.900 6.413 4.881 10.778 -99.200 -91.000 PHE 213 1.000 8.685 3.123 22.799 -99.200 -91.000 HIS 230 0.900 22.420 26.794 19.676 -99.200 -91.000 HIS 247 0.900 12.577 37.842 22.959 -99.200 -91.000 TYR 254 0.840 20.189 30.812 24.645 -99.200 -91.000 TYR 258 0.840 29.339 26.903 29.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8sB1 GLU 207 HA 0.00 -0.01 0.18 -0.75 4.29 3.71 3k8sB1 GLU 207 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3k8sB1 GLU 207 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 3k8sB1 GLU 207 HG2 0.01 -0.09 0.08 -0.04 2.34 2.29 3k8sB1 GLU 207 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 3k8sB1 SER 208 H -0.00 0.34 0.12 -0.55 8.46 8.37 3k8sB1 SER 208 HA -0.00 0.05 0.41 -0.75 4.49 4.19 3k8sB1 SER 208 HB2 0.00 -0.03 0.14 -0.04 3.95 4.01 3k8sB1 SER 208 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 3k8sB1 ALA 209 H 0.00 0.18 -0.10 -0.55 8.40 7.94 3k8sB1 ALA 209 HA 0.01 0.06 0.34 -0.75 4.34 3.99 3k8sB1 ALA 209 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3k8sB1 ASP 210 H 0.01 0.26 -0.56 -0.55 8.40 7.56 3k8sB1 ASP 210 HA 0.01 0.08 0.54 -0.75 4.63 4.50 3k8sB1 ASP 210 HB2 0.01 0.24 0.17 -0.04 2.71 3.09 3k8sB1 ASP 210 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 3k8sB1 LEU 211 H 0.01 0.47 0.13 -0.55 8.37 8.43 3k8sB1 LEU 211 HA 0.03 0.09 0.58 -0.75 4.35 4.29 3k8sB1 LEU 211 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 3k8sB1 LEU 211 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 3k8sB1 LEU 211 HG 0.01 0.06 0.04 -0.04 1.64 1.70 3k8sB1 LEU 211 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3k8sB1 LEU 211 HD23 0.02 -0.02 0.09 -0.04 0.89 0.94 3k8sB1 ARG 212 H 0.02 0.57 -0.17 -0.55 8.46 8.33 3k8sB1 ARG 212 HA 0.03 0.08 0.60 -0.75 4.34 4.30 3k8sB1 ARG 212 HB2 0.02 0.07 0.05 -0.04 1.90 1.99 3k8sB1 ARG 212 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 3k8sB1 ARG 212 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 3k8sB1 ARG 212 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.51 3k8sB1 ARG 212 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 3k8sB1 ARG 212 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 3k8sB1 ALA 213 H 0.03 0.37 -0.16 -0.55 8.40 8.09 3k8sB1 ALA 213 HA 0.05 0.03 0.48 -0.75 4.34 4.15 3k8sB1 ALA 213 HB3 0.03 0.05 0.18 -0.04 1.41 1.62 3k8sB1 LEU 214 H 0.05 0.35 -0.29 -0.55 8.37 7.93 3k8sB1 LEU 214 HA 0.11 0.06 0.47 -0.75 4.35 4.24 3k8sB1 LEU 214 HB2 0.06 0.06 0.16 -0.04 1.64 1.87 3k8sB1 LEU 214 HB3 0.06 0.06 0.22 -0.04 1.64 1.94 3k8sB1 LEU 214 HG 0.09 -0.02 -0.16 -0.04 1.64 1.51 3k8sB1 LEU 214 HD13 0.12 -0.02 0.06 -0.04 0.93 1.05 3k8sB1 LEU 214 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3k8sB1 ALA 215 H 0.07 0.41 -0.20 -0.55 8.40 8.14 3k8sB1 ALA 215 HA 0.09 0.01 0.40 -0.75 4.34 4.09 3k8sB1 ALA 215 HB3 0.05 0.06 0.16 -0.04 1.41 1.64 3k8sB1 LYS 216 H 0.10 0.48 -0.33 -0.55 8.42 8.12 3k8sB1 LYS 216 HA 0.16 -0.03 0.38 -0.75 4.32 4.08 3k8sB1 LYS 216 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 3k8sB1 LYS 216 HB3 0.10 0.20 0.19 -0.04 1.79 2.23 3k8sB1 LYS 216 HG2 0.10 -0.00 -0.13 -0.04 1.46 1.38 3k8sB1 LYS 216 HG3 0.10 -0.05 0.05 -0.04 1.46 1.51 3k8sB1 LYS 216 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 3k8sB1 LYS 216 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 3k8sB1 LYS 216 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3k8sB1 LYS 216 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.98 3k8sB1 HIS 217 H 0.20 0.42 -0.30 -0.55 8.41 8.18 3k8sB1 HIS 217 HA 0.05 0.02 0.52 -0.75 4.63 4.47 3k8sB1 HIS 217 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 3k8sB1 HIS 217 HB3 0.04 0.15 0.26 -0.04 3.20 3.61 3k8sB1 HIS 217 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 3k8sB1 HIS 217 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.70 3k8sB1 LEU 218 H 0.11 0.59 0.00 -0.55 8.37 8.53 3k8sB1 LEU 218 HA -0.11 0.07 0.44 -0.75 4.35 3.99 3k8sB1 LEU 218 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 3k8sB1 LEU 218 HB3 0.24 -0.01 -0.10 -0.04 1.64 1.73 3k8sB1 LEU 218 HG 0.12 0.16 0.04 -0.04 1.64 1.92 3k8sB1 LEU 218 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.95 3k8sB1 LEU 218 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3k8sB1 TYR 219 H 0.22 0.66 -0.13 -0.55 8.29 8.49 3k8sB1 TYR 219 HA 0.06 -0.02 0.41 -0.75 4.56 4.26 3k8sB1 TYR 219 HB2 0.03 0.05 0.14 -0.04 3.06 3.24 3k8sB1 TYR 219 HB3 0.05 0.13 0.10 -0.04 2.98 3.22 3k8sB1 TYR 219 HD2 0.03 0.05 0.01 -0.04 7.15 7.20 3k8sB1 TYR 219 HE2 0.09 -0.02 -0.05 -0.04 6.85 6.83 3k8sB1 ASP 220 H 0.07 0.37 -0.37 -0.55 8.40 7.93 3k8sB1 ASP 220 HA -0.14 0.00 0.45 -0.75 4.63 4.19 3k8sB1 ASP 220 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 3k8sB1 ASP 220 HB3 0.00 0.18 0.22 -0.04 2.70 3.06 3k8sB1 SER 221 H -0.05 0.53 -0.03 -0.55 8.46 8.36 3k8sB1 SER 221 HA -0.03 0.02 0.38 -0.75 4.49 4.11 3k8sB1 SER 221 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 3k8sB1 SER 221 HB3 -0.12 0.01 0.05 -0.04 3.93 3.82 3k8sB1 TYR 222 H 0.38 0.59 -0.23 -0.55 8.29 8.48 3k8sB1 TYR 222 HA 0.11 0.01 0.37 -0.75 4.56 4.29 3k8sB1 TYR 222 HB2 0.16 0.03 0.10 -0.04 3.06 3.31 3k8sB1 TYR 222 HB3 0.23 0.12 0.16 -0.04 2.98 3.44 3k8sB1 TYR 222 HD2 0.01 0.06 -0.12 -0.04 7.15 7.06 3k8sB1 TYR 222 HE2 -0.06 -0.09 -0.06 -0.04 6.85 6.61 3k8sB1 ILE 223 H 0.11 0.43 -0.27 -0.55 8.25 7.98 3k8sB1 ILE 223 HA -0.00 0.02 0.42 -0.75 4.18 3.86 3k8sB1 ILE 223 HB -0.11 0.15 0.15 -0.04 1.89 2.04 3k8sB1 ILE 223 HG12 -0.32 0.29 0.11 -0.04 1.49 1.54 3k8sB1 ILE 223 HG13 -0.38 -0.07 0.02 -0.04 1.21 0.75 3k8sB1 ILE 223 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3k8sB1 ILE 223 HD13 0.14 -0.04 0.01 -0.04 0.88 0.95 3k8sB1 LYS 224 H -0.05 0.41 -0.18 -0.55 8.42 8.05 3k8sB1 LYS 224 HA -0.07 0.03 0.41 -0.75 4.32 3.93 3k8sB1 LYS 224 HB2 -0.06 0.09 0.06 -0.04 1.87 1.92 3k8sB1 LYS 224 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 3k8sB1 LYS 224 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.29 3k8sB1 LYS 224 HG3 -0.05 0.36 0.11 -0.04 1.46 1.84 3k8sB1 LYS 224 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 3k8sB1 LYS 224 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 3k8sB1 LYS 224 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3k8sB1 LYS 224 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 3k8sB1 SER 225 H -0.23 0.25 -0.52 -0.55 8.46 7.41 3k8sB1 SER 225 HA -0.29 0.16 0.90 -0.75 4.49 4.49 3k8sB1 SER 225 HB2 -0.93 0.01 0.01 -0.04 3.95 3.01 3k8sB1 SER 225 HB3 -0.83 -0.05 0.00 -0.04 3.93 3.01 3k8sB1 PHE 226 H -0.31 0.44 -0.12 -0.55 8.34 7.80 3k8sB1 PHE 226 HA -0.16 0.19 0.98 -0.75 4.62 4.88 3k8sB1 PHE 226 HB2 -0.58 0.01 0.08 -0.04 3.15 2.63 3k8sB1 PHE 226 HB3 -0.28 -0.03 -0.08 -0.04 3.06 2.63 3k8sB1 PHE 226 HD2 -0.69 0.05 -0.03 -0.04 7.28 6.57 3k8sB1 PHE 226 HE2 -0.43 -0.04 -0.14 -0.04 7.38 6.73 3k8sB1 PHE 226 HZ -0.17 -0.02 -0.13 -0.04 7.32 6.96 3k8sB1 PRO 227 HA -0.01 0.09 0.35 -0.51 4.44 4.36 3k8sB1 PRO 227 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 3k8sB1 PRO 227 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 3k8sB1 PRO 227 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 3k8sB1 PRO 227 HG3 -0.04 0.08 -0.03 -0.04 2.03 2.00 3k8sB1 PRO 227 HD2 0.01 0.02 0.15 -0.04 3.68 3.83 3k8sB1 PRO 227 HD3 -0.07 0.39 -0.07 -0.04 3.65 3.85 3k8sB1 LEU 228 H 0.02 0.11 -0.22 -0.55 8.37 7.73 3k8sB1 LEU 228 HA 0.02 0.13 0.83 -0.75 4.35 4.58 3k8sB1 LEU 228 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 3k8sB1 LEU 228 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 3k8sB1 LEU 228 HG 0.03 0.01 -0.13 -0.04 1.64 1.51 3k8sB1 LEU 228 HD13 0.04 0.03 -0.09 -0.04 0.93 0.86 3k8sB1 LEU 228 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 3k8sB1 THR 229 H 0.04 0.22 0.11 -0.55 8.28 8.10 3k8sB1 THR 229 HA 0.05 0.19 0.54 -0.75 4.39 4.42 3k8sB1 THR 229 HB 0.21 -0.19 0.17 -0.04 4.32 4.47 3k8sB1 THR 229 HG23 0.08 0.09 0.04 -0.04 1.22 1.39 3k8sB1 LYS 230 H 0.16 0.13 0.16 -0.55 8.42 8.32 3k8sB1 LYS 230 HA 0.07 0.21 0.44 -0.75 4.32 4.29 3k8sB1 LYS 230 HB2 0.11 0.05 0.11 -0.04 1.87 2.11 3k8sB1 LYS 230 HB3 0.10 -0.18 0.13 -0.04 1.79 1.80 3k8sB1 LYS 230 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.36 3k8sB1 LYS 230 HG3 0.07 0.11 0.10 -0.04 1.46 1.69 3k8sB1 LYS 230 HD2 0.07 -0.07 -0.08 -0.04 1.69 1.56 3k8sB1 LYS 230 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 3k8sB1 LYS 230 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 3k8sB1 LYS 230 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 3k8sB1 ALA 231 H 0.11 0.03 -0.01 -0.55 8.40 7.99 3k8sB1 ALA 231 HA 0.06 0.10 0.37 -0.75 4.34 4.11 3k8sB1 ALA 231 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 3k8sB1 LYS 232 H 0.07 0.05 -0.42 -0.55 8.42 7.57 3k8sB1 LYS 232 HA 0.04 0.06 0.47 -0.75 4.32 4.14 3k8sB1 LYS 232 HB2 0.04 -0.04 0.10 -0.04 1.87 1.94 3k8sB1 LYS 232 HB3 0.05 0.10 0.10 -0.04 1.79 1.99 3k8sB1 LYS 232 HG2 0.04 0.05 -0.17 -0.04 1.46 1.33 3k8sB1 LYS 232 HG3 0.03 -0.04 0.04 -0.04 1.46 1.46 3k8sB1 LYS 232 HD2 0.03 -0.01 0.04 -0.04 1.69 1.70 3k8sB1 LYS 232 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 3k8sB1 LYS 232 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 3k8sB1 LYS 232 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 3k8sB1 ALA 233 H 0.06 0.46 -0.07 -0.55 8.40 8.30 3k8sB1 ALA 233 HA 0.06 0.02 0.37 -0.75 4.34 4.04 3k8sB1 ALA 233 HB3 0.06 0.02 0.02 -0.04 1.41 1.48 3k8sB1 ARG 234 H 0.05 0.67 -0.14 -0.55 8.46 8.48 3k8sB1 ARG 234 HA 0.04 0.08 0.46 -0.75 4.34 4.17 3k8sB1 ARG 234 HB2 0.04 0.03 0.09 -0.04 1.90 2.01 3k8sB1 ARG 234 HB3 0.03 -0.05 0.02 -0.04 1.80 1.76 3k8sB1 ARG 234 HG2 0.05 0.18 0.04 -0.04 1.67 1.90 3k8sB1 ARG 234 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.56 3k8sB1 ARG 234 HD2 0.05 0.06 -0.04 -0.04 3.22 3.25 3k8sB1 ARG 234 HD3 0.05 0.04 0.04 -0.04 3.22 3.30 3k8sB1 ALA 235 H 0.03 0.45 -0.16 -0.55 8.40 8.17 3k8sB1 ALA 235 HA 0.01 -0.05 0.45 -0.75 4.34 3.99 3k8sB1 ALA 235 HB3 0.02 0.04 0.17 -0.04 1.41 1.59 3k8sB1 ILE 236 H 0.03 0.52 -0.18 -0.55 8.25 8.06 3k8sB1 ILE 236 HA 0.01 -0.09 0.36 -0.75 4.18 3.70 3k8sB1 ILE 236 HB 0.05 0.09 0.09 -0.04 1.89 2.06 3k8sB1 ILE 236 HG12 0.03 -0.08 0.01 -0.04 1.49 1.41 3k8sB1 ILE 236 HG13 0.03 0.17 0.08 -0.04 1.21 1.45 3k8sB1 ILE 236 HG23 0.03 0.06 -0.04 -0.04 0.93 0.94 3k8sB1 ILE 236 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 3k8sB1 LEU 237 H 0.02 0.44 -0.18 -0.55 8.37 8.10 3k8sB1 LEU 237 HA -0.06 0.06 0.49 -0.75 4.35 4.08 3k8sB1 LEU 237 HB2 0.04 0.04 0.12 -0.04 1.64 1.79 3k8sB1 LEU 237 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.50 3k8sB1 LEU 237 HG 0.10 0.06 -0.02 -0.04 1.64 1.73 3k8sB1 LEU 237 HD13 0.13 -0.01 -0.24 -0.04 0.93 0.78 3k8sB1 LEU 237 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.84 3k8sB1 THR 238 H -0.00 0.43 -0.26 -0.55 8.28 7.90 3k8sB1 THR 238 HA -0.02 0.08 0.66 -0.75 4.39 4.35 3k8sB1 THR 238 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 3k8sB1 THR 238 HG23 0.00 -0.00 -0.00 -0.04 1.22 1.18 3k8sB1 GLY 239 H -0.01 0.06 0.16 -0.55 8.43 8.09 3k8sB1 GLY 239 HA2 -0.03 0.12 0.34 -0.51 4.01 3.94 3k8sB1 GLY 239 HA3 -0.02 0.03 0.30 -0.51 4.01 3.82 3k8sB1 LYS 240 H -0.01 0.37 0.22 -0.55 8.42 8.45 3k8sB1 LYS 240 HA -0.00 0.02 0.44 -0.75 4.32 4.03 3k8sB1 LYS 240 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 3k8sB1 LYS 240 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3k8sB1 LYS 240 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 3k8sB1 LYS 240 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3k8sB1 LYS 240 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3k8sB1 LYS 240 HD3 0.00 0.10 0.11 -0.04 1.68 1.85 3k8sB1 LYS 240 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 3k8sB1 LYS 240 HE3 0.00 -0.01 0.05 -0.04 2.99 3.00 3k8sB1 THR 241 H -0.01 0.11 -0.24 -0.55 8.28 7.59 3k8sB1 THR 241 HA -0.01 0.02 0.13 -0.75 4.39 3.78 3k8sB1 THR 241 HB -0.02 0.06 -0.19 -0.04 4.32 4.13 3k8sB1 THR 241 HG23 -0.01 0.08 -0.31 -0.04 1.22 0.94 3k8sB1 THR 242 H -0.00 0.18 0.08 -0.55 8.28 7.98 3k8sB1 THR 242 HA 0.00 0.04 0.40 -0.75 4.39 4.08 3k8sB1 THR 242 HB 0.00 0.29 0.31 -0.04 4.32 4.88 3k8sB1 THR 242 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 3k8sB1 ASP 243 H 0.01 0.64 0.23 -0.55 8.40 8.73 3k8sB1 ASP 243 HA 0.01 0.11 0.53 -0.75 4.63 4.53 3k8sB1 ASP 243 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 3k8sB1 ASP 243 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3k8sB1 LYS 244 H 0.01 0.11 -0.33 -0.55 8.42 7.66 3k8sB1 LYS 244 HA 0.02 0.28 0.71 -0.75 4.32 4.58 3k8sB1 LYS 244 HB2 0.01 -0.07 -0.11 -0.04 1.87 1.66 3k8sB1 LYS 244 HB3 0.02 0.06 0.03 -0.04 1.79 1.87 3k8sB1 LYS 244 HG2 0.02 0.06 -0.17 -0.04 1.46 1.33 3k8sB1 LYS 244 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.20 3k8sB1 LYS 244 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 3k8sB1 LYS 244 HD3 0.02 0.02 -0.09 -0.04 1.68 1.58 3k8sB1 LYS 244 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 3k8sB1 LYS 244 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3k8sB1 SER 245 H 0.01 -0.07 -0.52 -0.55 8.46 7.34 3k8sB1 SER 245 HA -0.01 0.10 0.32 -0.75 4.49 4.15 3k8sB1 SER 245 HB2 0.00 -0.35 0.05 -0.04 3.95 3.61 3k8sB1 SER 245 HB3 0.02 0.08 -0.04 -0.04 3.93 3.95 3k8sB1 PRO 246 HA 0.09 0.29 0.71 -0.51 4.44 5.02 3k8sB1 PRO 246 HB2 0.12 -0.08 -0.38 -0.04 2.28 1.91 3k8sB1 PRO 246 HB3 0.08 0.29 -0.06 -0.04 2.02 2.29 3k8sB1 PRO 246 HG2 -0.08 -0.11 -0.09 -0.04 2.03 1.71 3k8sB1 PRO 246 HG3 -0.07 0.05 -0.09 -0.04 2.03 1.88 3k8sB1 PRO 246 HD2 -0.05 -0.05 0.16 -0.04 3.68 3.70 3k8sB1 PRO 246 HD3 -0.01 0.25 0.15 -0.04 3.65 4.00 3k8sB1 PHE 247 H 0.23 0.69 0.38 -0.55 8.34 9.09 3k8sB1 PHE 247 HA 0.04 0.06 0.70 -0.75 4.62 4.66 3k8sB1 PHE 247 HB2 0.03 0.06 0.12 -0.04 3.15 3.32 3k8sB1 PHE 247 HB3 0.05 -0.02 0.14 -0.04 3.06 3.18 3k8sB1 PHE 247 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 3k8sB1 PHE 247 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3k8sB1 PHE 247 HZ 0.03 -0.15 -0.02 -0.04 7.32 7.14 3k8sB1 VAL 248 H -0.77 0.12 0.16 -0.55 8.24 7.20 3k8sB1 VAL 248 HA 0.12 0.34 1.05 -0.75 4.13 4.88 3k8sB1 VAL 248 HB -0.20 -0.07 0.06 -0.04 2.12 1.88 3k8sB1 VAL 248 HG13 0.17 -0.03 -0.20 -0.04 0.97 0.87 3k8sB1 VAL 248 HG23 -0.06 0.05 -0.17 -0.04 0.95 0.73 3k8sB1 ILE 249 H 0.14 0.84 0.37 -0.55 8.25 9.04 3k8sB1 ILE 249 HA -0.02 0.04 0.80 -0.75 4.18 4.24 3k8sB1 ILE 249 HB 0.01 -0.00 0.09 -0.04 1.89 1.94 3k8sB1 ILE 249 HG12 0.17 0.10 -0.34 -0.04 1.49 1.39 3k8sB1 ILE 249 HG13 0.29 0.03 -0.46 -0.04 1.21 1.02 3k8sB1 ILE 249 HG23 -0.51 -0.03 -0.17 -0.04 0.93 0.18 3k8sB1 ILE 249 HD13 0.07 0.01 -0.10 -0.04 0.88 0.81 3k8sB1 TYR 250 H -0.42 0.03 0.17 -0.55 8.29 7.51 3k8sB1 TYR 250 HA -0.03 0.09 0.91 -0.75 4.56 4.78 3k8sB1 TYR 250 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 3k8sB1 TYR 250 HB3 -0.00 0.08 -0.08 -0.04 2.98 2.94 3k8sB1 TYR 250 HD2 -0.06 0.00 -0.18 -0.04 7.15 6.88 3k8sB1 TYR 250 HE2 -0.07 0.08 -0.01 -0.04 6.85 6.81 3k8sB1 ASP 251 H -0.77 0.08 0.21 -0.55 8.40 7.37 3k8sB1 ASP 251 HA -0.02 0.23 0.52 -0.75 4.63 4.61 3k8sB1 ASP 251 HB2 -0.10 -0.02 0.20 -0.04 2.71 2.75 3k8sB1 ASP 251 HB3 -0.19 0.24 -0.08 -0.04 2.70 2.63 3k8sB1 MET 252 H 0.05 0.26 0.15 -0.55 8.47 8.38 3k8sB1 MET 252 HA 0.04 0.11 0.40 -0.75 4.52 4.31 3k8sB1 MET 252 HB2 0.05 0.00 0.16 -0.04 2.15 2.32 3k8sB1 MET 252 HB3 0.03 0.08 -0.01 -0.04 2.03 2.08 3k8sB1 MET 252 HG2 0.07 0.06 0.05 -0.04 2.63 2.77 3k8sB1 MET 252 HG3 0.12 0.01 0.06 -0.04 2.56 2.71 3k8sB1 MET 252 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 3k8sB1 ASN 253 H -0.13 0.04 -0.22 -0.55 8.53 7.68 3k8sB1 ASN 253 HA -0.04 0.14 0.41 -0.75 4.76 4.52 3k8sB1 ASN 253 HB2 -0.17 -0.14 0.13 -0.04 2.88 2.66 3k8sB1 ASN 253 HB3 -0.04 0.11 0.02 -0.04 2.79 2.84 3k8sB1 ASN 253 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 3k8sB1 ASN 253 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 3k8sB1 SER 254 H -0.32 0.03 -0.03 -0.55 8.46 7.59 3k8sB1 SER 254 HA 0.10 0.10 0.37 -0.75 4.49 4.30 3k8sB1 SER 254 HB2 0.10 0.33 0.19 -0.04 3.95 4.52 3k8sB1 SER 254 HB3 -0.02 0.05 0.14 -0.04 3.93 4.07 3k8sB1 LEU 255 H -0.22 0.31 -0.45 -0.55 8.37 7.47 3k8sB1 LEU 255 HA -0.05 0.06 0.34 -0.75 4.35 3.94 3k8sB1 LEU 255 HB2 -0.36 -0.04 -0.01 -0.04 1.64 1.19 3k8sB1 LEU 255 HB3 -0.07 0.07 0.09 -0.04 1.64 1.70 3k8sB1 LEU 255 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 3k8sB1 LEU 255 HD13 0.26 -0.03 -0.11 -0.04 0.93 1.01 3k8sB1 LEU 255 HD23 0.04 0.01 -0.24 -0.04 0.89 0.66 3k8sB1 MET 256 H -0.04 0.46 -0.13 -0.55 8.47 8.22 3k8sB1 MET 256 HA -0.02 0.05 0.41 -0.75 4.52 4.20 3k8sB1 MET 256 HB2 -0.01 0.01 0.18 -0.04 2.15 2.29 3k8sB1 MET 256 HB3 -0.02 0.09 0.22 -0.04 2.03 2.28 3k8sB1 MET 256 HG2 -0.02 0.01 -0.13 -0.04 2.63 2.45 3k8sB1 MET 256 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.54 3k8sB1 MET 256 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 3k8sB1 MET 257 H -0.01 0.37 -0.03 -0.55 8.47 8.26 3k8sB1 MET 257 HA -0.05 0.04 0.37 -0.75 4.52 4.12 3k8sB1 MET 257 HB2 0.13 0.03 0.05 -0.04 2.15 2.32 3k8sB1 MET 257 HB3 0.02 0.01 0.05 -0.04 2.03 2.07 3k8sB1 MET 257 HG2 0.01 -0.00 0.01 -0.04 2.63 2.62 3k8sB1 MET 257 HG3 0.03 0.09 -0.02 -0.04 2.56 2.61 3k8sB1 MET 257 HE3 0.10 -0.02 -0.17 -0.04 2.10 1.97 3k8sB1 GLY 258 H -0.08 0.30 -0.76 -0.55 8.43 7.35 3k8sB1 GLY 258 HA2 -0.69 0.13 0.59 -0.51 4.01 3.53 3k8sB1 GLY 258 HA3 -0.31 0.00 0.25 -0.51 4.01 3.44 3k8sB1 GLU 259 H -0.11 0.55 -0.54 -0.55 8.60 7.96 3k8sB1 GLU 259 HA -0.06 0.05 0.52 -0.75 4.29 4.05 3k8sB1 GLU 259 HB2 -0.05 0.10 0.18 -0.04 2.09 2.28 3k8sB1 GLU 259 HB3 -0.04 -0.10 0.22 -0.04 1.99 2.03 3k8sB1 GLU 259 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 3k8sB1 GLU 259 HG3 -0.04 0.04 0.32 -0.04 2.34 2.62 3k8sB1 ASP 260 H -0.14 0.33 -1.13 -0.55 8.40 6.91 3k8sB1 ASP 260 HA -0.06 0.04 0.60 -0.75 4.63 4.45 3k8sB1 ASP 260 HB2 -0.07 -0.03 0.03 -0.04 2.71 2.59 3k8sB1 ASP 260 HB3 -0.07 0.05 -0.05 -0.04 2.70 2.59 3k8sB1 LYS 261 H -0.05 0.13 -0.06 -0.55 8.42 7.88 3k8sB1 LYS 261 HA -0.04 0.23 0.52 -0.75 4.32 4.28 3k8sB1 LYS 261 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.74 3k8sB1 LYS 261 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 3k8sB1 LYS 261 HG2 -0.04 0.07 0.00 -0.04 1.46 1.45 3k8sB1 LYS 261 HG3 -0.11 0.06 -0.49 -0.04 1.46 0.88 3k8sB1 LYS 261 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.56 3k8sB1 LYS 261 HD3 0.05 -0.08 -0.16 -0.04 1.68 1.44 3k8sB1 LYS 261 HE2 0.13 0.11 -0.09 -0.04 2.99 3.11 3k8sB1 LYS 261 HE3 -0.09 0.03 -0.04 -0.04 2.99 2.85 3k8sB1 LYS 275 HA -0.01 -0.06 0.16 -0.75 4.32 3.66 3k8sB1 LYS 275 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.85 3k8sB1 LYS 275 HB3 -0.02 -0.12 0.04 -0.04 1.79 1.65 3k8sB1 LYS 275 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 3k8sB1 LYS 275 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 3k8sB1 LYS 275 HD2 -0.00 -0.12 0.04 -0.04 1.69 1.56 3k8sB1 LYS 275 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 3k8sB1 LYS 275 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 3k8sB1 LYS 275 HE3 0.02 0.10 -0.03 -0.04 2.99 3.04 3k8sB1 GLU 276 H -0.03 0.02 0.08 -0.55 8.60 8.13 3k8sB1 GLU 276 HA -0.02 0.25 0.68 -0.75 4.29 4.44 3k8sB1 GLU 276 HB2 -0.03 -0.10 0.19 -0.04 2.09 2.10 3k8sB1 GLU 276 HB3 -0.02 0.11 0.09 -0.04 1.99 2.13 3k8sB1 GLU 276 HG2 -0.06 0.08 0.06 -0.04 2.34 2.37 3k8sB1 GLU 276 HG3 -0.13 -0.33 -0.25 -0.04 2.34 1.60 3k8sB1 VAL 277 H -0.03 0.15 0.15 -0.55 8.24 7.96 3k8sB1 VAL 277 HA -0.01 0.17 0.37 -0.75 4.13 3.91 3k8sB1 VAL 277 HB 0.03 0.08 0.13 -0.04 2.12 2.32 3k8sB1 VAL 277 HG13 -0.04 -0.05 0.14 -0.04 0.97 0.99 3k8sB1 VAL 277 HG23 0.10 0.02 -0.13 -0.04 0.95 0.89 3k8sB1 ALA 278 H -0.15 0.11 0.02 -0.55 8.40 7.84 3k8sB1 ALA 278 HA -0.23 0.08 0.32 -0.75 4.34 3.76 3k8sB1 ALA 278 HB3 -0.63 0.02 0.07 -0.04 1.41 0.82 3k8sB1 ILE 279 H -0.28 0.04 -0.42 -0.55 8.25 7.04 3k8sB1 ILE 279 HA -0.25 0.09 0.43 -0.75 4.18 3.68 3k8sB1 ILE 279 HB -0.07 0.07 0.03 -0.04 1.89 1.88 3k8sB1 ILE 279 HG12 -0.20 -0.15 -0.01 -0.04 1.49 1.10 3k8sB1 ILE 279 HG13 -0.04 0.02 0.02 -0.04 1.21 1.17 3k8sB1 ILE 279 HG23 0.03 0.03 -0.04 -0.04 0.93 0.90 3k8sB1 ILE 279 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 3k8sB1 ARG 280 H -0.06 0.48 -0.12 -0.55 8.46 8.21 3k8sB1 ARG 280 HA 0.02 0.07 0.49 -0.75 4.34 4.16 3k8sB1 ARG 280 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 3k8sB1 ARG 280 HB3 0.00 -0.04 -0.07 -0.04 1.80 1.65 3k8sB1 ARG 280 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 3k8sB1 ARG 280 HG3 -0.01 0.07 -0.10 -0.04 1.67 1.58 3k8sB1 ARG 280 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 3k8sB1 ARG 280 HD3 -0.01 0.12 -0.06 -0.04 3.22 3.23 3k8sB1 ILE 281 H -0.02 0.54 -0.08 -0.55 8.25 8.14 3k8sB1 ILE 281 HA 0.04 0.06 0.41 -0.75 4.18 3.93 3k8sB1 ILE 281 HB 0.01 0.08 0.05 -0.04 1.89 1.98 3k8sB1 ILE 281 HG12 0.09 0.00 -0.05 -0.04 1.49 1.50 3k8sB1 ILE 281 HG13 0.05 0.12 -0.04 -0.04 1.21 1.30 3k8sB1 ILE 281 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 3k8sB1 ILE 281 HD13 0.15 -0.03 -0.13 -0.04 0.88 0.83 3k8sB1 PHE 282 H 0.10 0.41 -0.29 -0.55 8.34 8.00 3k8sB1 PHE 282 HA -0.02 0.01 0.45 -0.75 4.62 4.31 3k8sB1 PHE 282 HB2 0.03 0.05 0.13 -0.04 3.15 3.32 3k8sB1 PHE 282 HB3 0.00 0.15 0.17 -0.04 3.06 3.34 3k8sB1 PHE 282 HD2 -0.04 0.04 -0.10 -0.04 7.28 7.14 3k8sB1 PHE 282 HE2 -0.30 0.03 -0.09 -0.04 7.38 6.98 3k8sB1 PHE 282 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 3k8sB1 GLN 283 H 0.15 0.61 -0.08 -0.55 8.47 8.60 3k8sB1 GLN 283 HA 0.08 0.01 0.41 -0.75 4.36 4.10 3k8sB1 GLN 283 HB2 0.06 0.10 0.24 -0.04 2.15 2.50 3k8sB1 GLN 283 HB3 0.05 -0.06 0.05 -0.04 2.02 2.03 3k8sB1 GLN 283 HG2 0.16 0.10 0.12 -0.04 2.40 2.75 3k8sB1 GLN 283 HG3 0.07 -0.04 0.04 -0.04 2.39 2.42 3k8sB1 GLN 283 HE21 0.18 0.27 0.13 -0.04 6.97 7.51 3k8sB1 GLN 283 HE22 0.27 -0.10 0.05 -0.04 7.69 7.87 3k8sB1 GLY 284 H 0.01 0.32 -0.60 -0.55 8.43 7.62 3k8sB1 GLY 284 HA2 0.04 0.01 0.43 -0.51 4.01 3.97 3k8sB1 GLY 284 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 3k8sB1 CYS 285 H -0.08 0.47 -0.01 -0.55 8.50 8.33 3k8sB1 CYS 285 HA -0.06 -0.02 0.35 -0.75 4.58 4.09 3k8sB1 CYS 285 HB2 -0.36 0.14 0.15 -0.04 2.97 2.86 3k8sB1 CYS 285 HB3 -0.17 -0.05 0.01 -0.04 2.97 2.72 3k8sB1 GLN 286 H -0.24 0.53 -0.22 -0.55 8.47 8.00 3k8sB1 GLN 286 HA -0.13 -0.01 0.43 -0.75 4.36 3.89 3k8sB1 GLN 286 HB2 -0.02 0.15 0.14 -0.04 2.15 2.37 3k8sB1 GLN 286 HB3 -0.00 -0.13 0.07 -0.04 2.02 1.92 3k8sB1 GLN 286 HG2 -0.72 0.33 0.06 -0.04 2.40 2.02 3k8sB1 GLN 286 HG3 -0.18 0.04 -0.02 -0.04 2.39 2.19 3k8sB1 GLN 286 HE21 -0.18 0.00 -0.07 -0.04 6.97 6.68 3k8sB1 GLN 286 HE22 -0.78 0.01 -0.07 -0.04 7.69 6.81 3k8sB1 PHE 287 H 0.12 0.53 -0.10 -0.55 8.34 8.34 3k8sB1 PHE 287 HA -0.02 -0.04 0.38 -0.75 4.62 4.19 3k8sB1 PHE 287 HB2 0.00 0.02 0.16 -0.04 3.15 3.29 3k8sB1 PHE 287 HB3 -0.03 0.19 0.23 -0.04 3.06 3.42 3k8sB1 PHE 287 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 3k8sB1 PHE 287 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 3k8sB1 PHE 287 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 3k8sB1 ARG 288 H 0.06 0.52 -0.14 -0.55 8.46 8.36 3k8sB1 ARG 288 HA -0.25 0.02 0.49 -0.75 4.34 3.85 3k8sB1 ARG 288 HB2 0.08 0.00 0.09 -0.04 1.90 2.04 3k8sB1 ARG 288 HB3 -0.04 0.11 0.13 -0.04 1.80 1.95 3k8sB1 ARG 288 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.58 3k8sB1 ARG 288 HG3 -0.09 -0.02 -0.17 -0.04 1.67 1.35 3k8sB1 ARG 288 HD2 -0.05 -0.02 0.08 -0.04 3.22 3.20 3k8sB1 ARG 288 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 3k8sB1 SER 289 H -0.16 0.75 -0.01 -0.55 8.46 8.49 3k8sB1 SER 289 HA -0.23 -0.00 0.41 -0.75 4.49 3.92 3k8sB1 SER 289 HB2 -0.18 0.08 0.18 -0.04 3.95 3.99 3k8sB1 SER 289 HB3 -0.27 -0.07 0.01 -0.04 3.93 3.56 3k8sB1 VAL 290 H -0.26 0.68 -0.13 -0.55 8.24 7.98 3k8sB1 VAL 290 HA -0.30 -0.05 0.37 -0.75 4.13 3.39 3k8sB1 VAL 290 HB -0.45 0.31 0.19 -0.04 2.12 2.13 3k8sB1 VAL 290 HG13 -0.53 -0.03 -0.07 -0.04 0.97 0.30 3k8sB1 VAL 290 HG23 -0.34 0.10 0.08 -0.04 0.95 0.74 3k8sB1 GLU 291 H -0.43 0.44 -0.22 -0.55 8.60 7.85 3k8sB1 GLU 291 HA -0.24 -0.02 0.45 -0.75 4.29 3.73 3k8sB1 GLU 291 HB2 -0.53 0.01 0.16 -0.04 2.09 1.70 3k8sB1 GLU 291 HB3 -0.27 0.23 0.26 -0.04 1.99 2.17 3k8sB1 GLU 291 HG2 -0.10 0.00 -0.15 -0.04 2.34 2.05 3k8sB1 GLU 291 HG3 -0.13 -0.04 0.07 -0.04 2.34 2.20 3k8sB1 ALA 292 H -0.19 0.70 -0.02 -0.55 8.40 8.34 3k8sB1 ALA 292 HA -0.06 -0.01 0.43 -0.75 4.34 3.94 3k8sB1 ALA 292 HB3 -0.17 0.02 0.13 -0.04 1.41 1.36 3k8sB1 VAL 293 H -0.17 0.81 -0.05 -0.55 8.24 8.28 3k8sB1 VAL 293 HA -0.08 -0.03 0.36 -0.75 4.13 3.63 3k8sB1 VAL 293 HB -0.16 0.15 0.14 -0.04 2.12 2.22 3k8sB1 VAL 293 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 3k8sB1 VAL 293 HG23 -0.16 0.06 -0.05 -0.04 0.95 0.76 3k8sB1 GLN 294 H -0.13 0.49 -0.23 -0.55 8.47 8.06 3k8sB1 GLN 294 HA -0.07 -0.04 0.39 -0.75 4.36 3.88 3k8sB1 GLN 294 HB2 -0.10 0.28 0.24 -0.04 2.15 2.53 3k8sB1 GLN 294 HB3 -0.08 -0.06 0.06 -0.04 2.02 1.90 3k8sB1 GLN 294 HG2 -0.09 -0.09 0.05 -0.04 2.40 2.23 3k8sB1 GLN 294 HG3 -0.14 0.23 0.14 -0.04 2.39 2.58 3k8sB1 GLN 294 HE21 -0.13 -0.03 -0.05 -0.04 6.97 6.71 3k8sB1 GLN 294 HE22 -0.13 -0.06 -0.06 -0.04 7.69 7.40 3k8sB1 GLU 295 H -0.05 0.47 -0.08 -0.55 8.60 8.39 3k8sB1 GLU 295 HA -0.15 0.04 0.53 -0.75 4.29 3.96 3k8sB1 GLU 295 HB2 0.13 0.02 0.20 -0.04 2.09 2.40 3k8sB1 GLU 295 HB3 -0.22 0.12 0.06 -0.04 1.99 1.90 3k8sB1 GLU 295 HG2 -0.10 0.07 0.13 -0.04 2.34 2.40 3k8sB1 GLU 295 HG3 -0.06 0.04 0.13 -0.04 2.34 2.41 3k8sB1 ILE 296 H 0.08 0.70 -0.01 -0.55 8.25 8.47 3k8sB1 ILE 296 HA 0.31 -0.02 0.32 -0.75 4.18 4.04 3k8sB1 ILE 296 HB 0.02 0.08 0.10 -0.04 1.89 2.04 3k8sB1 ILE 296 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.46 3k8sB1 ILE 296 HG13 0.10 0.31 0.08 -0.04 1.21 1.66 3k8sB1 ILE 296 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.84 3k8sB1 ILE 296 HD13 -0.09 -0.04 -0.11 -0.04 0.88 0.60 3k8sB1 THR 297 H -0.02 0.67 -0.26 -0.55 8.28 8.12 3k8sB1 THR 297 HA -0.06 -0.02 0.41 -0.75 4.39 3.97 3k8sB1 THR 297 HB -0.04 0.16 0.13 -0.04 4.32 4.52 3k8sB1 THR 297 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 3k8sB1 GLU 298 H -0.07 0.50 -0.14 -0.55 8.60 8.34 3k8sB1 GLU 298 HA -0.08 -0.05 0.38 -0.75 4.29 3.78 3k8sB1 GLU 298 HB2 -0.10 0.13 0.22 -0.04 2.09 2.31 3k8sB1 GLU 298 HB3 -0.16 0.10 0.13 -0.04 1.99 2.02 3k8sB1 GLU 298 HG2 -0.09 -0.03 -0.03 -0.04 2.34 2.14 3k8sB1 GLU 298 HG3 -0.07 -0.07 0.04 -0.04 2.34 2.19 3k8sB1 TYR 299 H -0.05 0.69 -0.08 -0.55 8.29 8.30 3k8sB1 TYR 299 HA -0.17 0.02 0.34 -0.75 4.56 3.99 3k8sB1 TYR 299 HB2 -0.40 0.02 -0.01 -0.04 3.06 2.63 3k8sB1 TYR 299 HB3 0.03 0.09 0.06 -0.04 2.98 3.11 3k8sB1 TYR 299 HD2 0.01 0.05 -0.28 -0.04 7.15 6.90 3k8sB1 TYR 299 HE2 0.12 0.01 -0.07 -0.04 6.85 6.87 3k8sB1 ALA 300 H -0.08 0.66 -0.24 -0.55 8.40 8.20 3k8sB1 ALA 300 HA -0.42 -0.04 0.40 -0.75 4.34 3.52 3k8sB1 ALA 300 HB3 -0.63 0.03 0.10 -0.04 1.41 0.87 3k8sB1 LYS 301 H -0.22 0.55 -0.10 -0.55 8.42 8.10 3k8sB1 LYS 301 HA -0.01 -0.06 0.29 -0.75 4.32 3.79 3k8sB1 LYS 301 HB2 0.02 -0.09 0.11 -0.04 1.87 1.88 3k8sB1 LYS 301 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3k8sB1 LYS 301 HG2 -0.10 0.32 0.12 -0.04 1.46 1.76 3k8sB1 LYS 301 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 3k8sB1 LYS 301 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.58 3k8sB1 LYS 301 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 3k8sB1 LYS 301 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3k8sB1 LYS 301 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 3k8sB1 SER 302 H -0.27 0.43 -0.87 -0.55 8.46 7.20 3k8sB1 SER 302 HA -0.03 0.06 0.69 -0.75 4.49 4.46 3k8sB1 SER 302 HB2 -0.14 -0.12 0.08 -0.04 3.95 3.72 3k8sB1 SER 302 HB3 -0.17 0.04 0.03 -0.04 3.93 3.79 3k8sB1 ILE 303 H -0.26 0.52 0.02 -0.55 8.25 7.97 3k8sB1 ILE 303 HA -0.05 0.04 0.46 -0.75 4.18 3.88 3k8sB1 ILE 303 HB -0.03 -0.02 0.17 -0.04 1.89 1.97 3k8sB1 ILE 303 HG12 -0.25 -0.05 0.04 -0.04 1.49 1.19 3k8sB1 ILE 303 HG13 -0.45 0.18 0.16 -0.04 1.21 1.06 3k8sB1 ILE 303 HG23 0.05 0.00 -0.07 -0.04 0.93 0.88 3k8sB1 ILE 303 HD13 -0.04 -0.02 0.04 -0.04 0.88 0.83 3k8sB1 PRO 304 HA 0.05 -0.03 0.42 -0.51 4.44 4.37 3k8sB1 PRO 304 HB2 0.05 -0.01 0.11 -0.04 2.28 2.39 3k8sB1 PRO 304 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3k8sB1 PRO 304 HG2 0.06 -0.02 0.11 -0.04 2.03 2.15 3k8sB1 PRO 304 HG3 0.01 0.08 0.14 -0.04 2.03 2.21 3k8sB1 PRO 304 HD2 0.11 0.02 0.22 -0.04 3.68 3.99 3k8sB1 PRO 304 HD3 0.22 0.35 0.36 -0.04 3.65 4.54 3k8sB1 GLY 305 H 0.05 0.13 0.14 -0.55 8.43 8.20 3k8sB1 GLY 305 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 3k8sB1 GLY 305 HA3 0.04 0.18 0.64 -0.51 4.01 4.35 3k8sB1 PHE 306 H 0.19 0.72 -0.35 -0.55 8.34 8.34 3k8sB1 PHE 306 HA 0.00 0.02 0.30 -0.75 4.62 4.19 3k8sB1 PHE 306 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 3k8sB1 PHE 306 HB3 -0.02 0.14 0.08 -0.04 3.06 3.23 3k8sB1 PHE 306 HD2 -0.00 -0.01 -0.25 -0.04 7.28 6.98 3k8sB1 PHE 306 HE2 0.01 0.00 -0.11 -0.04 7.38 7.23 3k8sB1 PHE 306 HZ 0.01 0.07 -0.05 -0.04 7.32 7.31 3k8sB1 VAL 307 H 0.21 0.21 -0.08 -0.55 8.24 8.03 3k8sB1 VAL 307 HA 0.03 0.10 0.42 -0.75 4.13 3.93 3k8sB1 VAL 307 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 3k8sB1 VAL 307 HG13 0.19 0.03 0.06 -0.04 0.97 1.20 3k8sB1 VAL 307 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 3k8sB1 ASN 308 H -0.00 0.07 -0.65 -0.55 8.53 7.41 3k8sB1 ASN 308 HA -0.02 0.09 0.54 -0.75 4.76 4.61 3k8sB1 ASN 308 HB2 -0.01 0.12 0.01 -0.04 2.88 2.96 3k8sB1 ASN 308 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 3k8sB1 ASN 308 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 3k8sB1 ASN 308 HD22 -0.00 0.06 -0.07 -0.04 7.74 7.69 3k8sB1 LEU 309 H -0.15 0.38 -0.33 -0.55 8.37 7.73 3k8sB1 LEU 309 HA -0.08 -0.00 0.48 -0.75 4.35 3.99 3k8sB1 LEU 309 HB2 -0.31 0.18 0.01 -0.04 1.64 1.48 3k8sB1 LEU 309 HB3 -0.15 -0.18 0.07 -0.04 1.64 1.34 3k8sB1 LEU 309 HG -0.10 0.27 0.01 -0.04 1.64 1.78 3k8sB1 LEU 309 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.66 3k8sB1 LEU 309 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 3k8sB1 ASP 310 H -0.07 0.05 0.14 -0.55 8.40 7.97 3k8sB1 ASP 310 HA -0.05 0.10 0.42 -0.75 4.63 4.34 3k8sB1 ASP 310 HB2 -0.04 0.09 0.18 -0.04 2.71 2.90 3k8sB1 ASP 310 HB3 -0.05 -0.09 0.19 -0.04 2.70 2.71 3k8sB1 LEU 311 H -0.04 0.18 0.22 -0.55 8.37 8.18 3k8sB1 LEU 311 HA -0.06 0.18 0.39 -0.75 4.35 4.10 3k8sB1 LEU 311 HB2 -0.02 0.10 0.17 -0.04 1.64 1.85 3k8sB1 LEU 311 HB3 -0.02 -0.08 0.17 -0.04 1.64 1.67 3k8sB1 LEU 311 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 3k8sB1 LEU 311 HD13 -0.00 0.00 0.06 -0.04 0.93 0.95 3k8sB1 LEU 311 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3k8sB1 ASN 312 H -0.02 0.08 -0.14 -0.55 8.53 7.90 3k8sB1 ASN 312 HA -0.00 0.11 0.40 -0.75 4.76 4.52 3k8sB1 ASN 312 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.84 3k8sB1 ASN 312 HB3 0.00 0.08 -0.01 -0.04 2.79 2.82 3k8sB1 ASN 312 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 3k8sB1 ASN 312 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 3k8sB1 ASP 313 H -0.04 0.20 -0.32 -0.55 8.40 7.69 3k8sB1 ASP 313 HA 0.00 0.11 0.54 -0.75 4.63 4.52 3k8sB1 ASP 313 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 3k8sB1 ASP 313 HB3 -0.05 0.08 0.02 -0.04 2.70 2.71 3k8sB1 GLN 314 H -0.11 0.46 -0.17 -0.55 8.47 8.10 3k8sB1 GLN 314 HA -0.36 0.06 0.35 -0.75 4.36 3.66 3k8sB1 GLN 314 HB2 -0.09 0.18 0.18 -0.04 2.15 2.38 3k8sB1 GLN 314 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.88 3k8sB1 GLN 314 HG2 -1.23 0.04 -0.06 -0.04 2.40 1.12 3k8sB1 GLN 314 HG3 -0.37 0.02 -0.20 -0.04 2.39 1.81 3k8sB1 GLN 314 HE21 -0.06 0.11 0.09 -0.04 6.97 7.06 3k8sB1 GLN 314 HE22 -0.19 0.17 -0.19 -0.04 7.69 7.44 3k8sB1 VAL 315 H 0.01 0.44 -0.19 -0.55 8.24 7.95 3k8sB1 VAL 315 HA 0.07 0.02 0.37 -0.75 4.13 3.83 3k8sB1 VAL 315 HB 0.02 0.17 0.11 -0.04 2.12 2.38 3k8sB1 VAL 315 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3k8sB1 VAL 315 HG23 0.02 0.07 0.04 -0.04 0.95 1.04 3k8sB1 THR 316 H 0.04 0.28 -0.27 -0.55 8.28 7.78 3k8sB1 THR 316 HA 0.12 0.03 0.42 -0.75 4.39 4.21 3k8sB1 THR 316 HB 0.06 -0.01 0.14 -0.04 4.32 4.48 3k8sB1 THR 316 HG23 0.18 -0.01 -0.21 -0.04 1.22 1.14 3k8sB1 LEU 317 H 0.10 0.73 -0.10 -0.55 8.37 8.55 3k8sB1 LEU 317 HA 0.15 0.04 0.50 -0.75 4.35 4.28 3k8sB1 LEU 317 HB2 0.27 0.08 0.14 -0.04 1.64 2.08 3k8sB1 LEU 317 HB3 0.21 0.12 0.08 -0.04 1.64 2.01 3k8sB1 LEU 317 HG 0.04 0.28 0.07 -0.04 1.64 2.00 3k8sB1 LEU 317 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 3k8sB1 LEU 317 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3k8sB1 LEU 318 H 0.14 0.42 -0.26 -0.55 8.37 8.13 3k8sB1 LEU 318 HA 0.07 0.02 0.47 -0.75 4.35 4.16 3k8sB1 LEU 318 HB2 0.07 0.10 0.17 -0.04 1.64 1.94 3k8sB1 LEU 318 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 3k8sB1 LEU 318 HG 0.26 0.18 0.02 -0.04 1.64 2.06 3k8sB1 LEU 318 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 3k8sB1 LEU 318 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3k8sB1 LYS 319 H 0.02 0.63 0.01 -0.55 8.42 8.52 3k8sB1 LYS 319 HA -0.11 -0.04 0.39 -0.75 4.32 3.81 3k8sB1 LYS 319 HB2 -0.09 0.06 0.15 -0.04 1.87 1.95 3k8sB1 LYS 319 HB3 -0.31 0.08 0.12 -0.04 1.79 1.64 3k8sB1 LYS 319 HG2 -0.45 0.05 0.05 -0.04 1.46 1.07 3k8sB1 LYS 319 HG3 -0.19 -0.13 0.15 -0.04 1.46 1.25 3k8sB1 LYS 319 HD2 -0.11 0.39 0.10 -0.04 1.69 2.03 3k8sB1 LYS 319 HD3 -0.09 -0.07 -0.01 -0.04 1.68 1.48 3k8sB1 LYS 319 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.86 3k8sB1 LYS 319 HE3 -0.20 0.03 0.00 -0.04 2.99 2.79 3k8sB1 TYR 320 H 0.12 0.40 -0.27 -0.55 8.29 7.99 3k8sB1 TYR 320 HA 0.01 0.14 0.82 -0.75 4.56 4.77 3k8sB1 TYR 320 HB2 0.02 0.10 0.09 -0.04 3.06 3.23 3k8sB1 TYR 320 HB3 0.01 -0.06 0.11 -0.04 2.98 2.99 3k8sB1 TYR 320 HD2 0.01 0.17 0.07 -0.04 7.15 7.36 3k8sB1 TYR 320 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 3k8sB1 GLY 321 H 0.09 0.34 -0.18 -0.55 8.43 8.14 3k8sB1 GLY 321 HA2 0.05 0.09 0.63 -0.51 4.01 4.28 3k8sB1 GLY 321 HA3 0.05 0.15 0.34 -0.51 4.01 4.04 3k8sB1 VAL 322 H 0.03 0.58 -0.04 -0.55 8.24 8.26 3k8sB1 VAL 322 HA -0.03 0.01 0.31 -0.75 4.13 3.67 3k8sB1 VAL 322 HB 0.04 0.12 0.11 -0.04 2.12 2.35 3k8sB1 VAL 322 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.64 3k8sB1 VAL 322 HG23 -0.02 0.04 0.05 -0.04 0.95 0.97 3k8sB1 HIS 323 H 0.22 0.28 -0.15 -0.55 8.41 8.21 3k8sB1 HIS 323 HA -0.25 0.03 0.46 -0.75 4.63 4.12 3k8sB1 HIS 323 HB2 0.06 0.10 0.06 -0.04 3.26 3.44 3k8sB1 HIS 323 HB3 0.15 -0.00 -0.02 -0.04 3.20 3.29 3k8sB1 HIS 323 HD2 0.24 0.01 -0.02 -0.04 6.97 7.16 3k8sB1 HIS 323 HE1 -0.19 -0.02 -0.05 -0.04 7.75 7.44 3k8sB1 GLU 324 H 0.06 0.28 -0.30 -0.55 8.60 8.10 3k8sB1 GLU 324 HA 0.02 0.02 0.35 -0.75 4.29 3.92 3k8sB1 GLU 324 HB2 -0.00 0.21 0.11 -0.04 2.09 2.36 3k8sB1 GLU 324 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 3k8sB1 GLU 324 HG2 0.00 -0.09 -0.12 -0.04 2.34 2.09 3k8sB1 GLU 324 HG3 0.06 -0.02 -0.02 -0.04 2.34 2.32 3k8sB1 ILE 325 H -0.07 0.49 -0.24 -0.55 8.25 7.88 3k8sB1 ILE 325 HA -0.10 0.01 0.46 -0.75 4.18 3.79 3k8sB1 ILE 325 HB -0.10 0.09 0.07 -0.04 1.89 1.92 3k8sB1 ILE 325 HG12 -0.10 -0.09 -0.04 -0.04 1.49 1.22 3k8sB1 ILE 325 HG13 -0.05 0.50 0.06 -0.04 1.21 1.68 3k8sB1 ILE 325 HG23 -0.14 -0.03 -0.08 -0.04 0.93 0.65 3k8sB1 ILE 325 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 3k8sB1 ILE 326 H -0.25 0.62 -0.05 -0.55 8.25 8.02 3k8sB1 ILE 326 HA -0.28 0.01 0.36 -0.75 4.18 3.52 3k8sB1 ILE 326 HB -0.73 0.08 0.19 -0.04 1.89 1.38 3k8sB1 ILE 326 HG12 -0.30 -0.06 0.01 -0.04 1.49 1.10 3k8sB1 ILE 326 HG13 -0.28 0.17 0.04 -0.04 1.21 1.11 3k8sB1 ILE 326 HG23 -0.71 -0.02 -0.16 -0.04 0.93 -0.00 3k8sB1 ILE 326 HD13 -0.45 -0.03 -0.09 -0.04 0.88 0.28 3k8sB1 TYR 327 H -0.42 0.58 -0.16 -0.55 8.29 7.74 3k8sB1 TYR 327 HA -0.10 0.02 0.46 -0.75 4.56 4.18 3k8sB1 TYR 327 HB2 -0.22 0.11 0.04 -0.04 3.06 2.96 3k8sB1 TYR 327 HB3 -0.17 -0.05 0.03 -0.04 2.98 2.75 3k8sB1 TYR 327 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 3k8sB1 TYR 327 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.56 3k8sB1 THR 328 H -0.07 0.33 -0.45 -0.55 8.28 7.54 3k8sB1 THR 328 HA -0.04 0.03 0.40 -0.75 4.39 4.03 3k8sB1 THR 328 HB -0.04 0.12 0.21 -0.04 4.32 4.56 3k8sB1 THR 328 HG23 0.07 -0.03 -0.16 -0.04 1.22 1.06 3k8sB1 MET 329 H -0.10 0.67 -0.01 -0.55 8.47 8.48 3k8sB1 MET 329 HA -0.01 -0.00 0.47 -0.75 4.52 4.23 3k8sB1 MET 329 HB2 -0.20 0.13 0.09 -0.04 2.15 2.13 3k8sB1 MET 329 HB3 -0.18 -0.02 0.03 -0.04 2.03 1.81 3k8sB1 MET 329 HG2 -0.13 -0.09 -0.02 -0.04 2.63 2.35 3k8sB1 MET 329 HG3 -0.17 0.08 0.04 -0.04 2.56 2.47 3k8sB1 MET 329 HE3 -0.97 -0.01 -0.05 -0.04 2.10 1.02 3k8sB1 LEU 330 H -0.05 0.39 -0.37 -0.55 8.37 7.79 3k8sB1 LEU 330 HA -0.03 0.03 0.39 -0.75 4.35 3.98 3k8sB1 LEU 330 HB2 -0.07 0.07 0.05 -0.04 1.64 1.65 3k8sB1 LEU 330 HB3 0.06 0.06 0.08 -0.04 1.64 1.79 3k8sB1 LEU 330 HG -0.02 -0.00 -0.21 -0.04 1.64 1.36 3k8sB1 LEU 330 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 3k8sB1 LEU 330 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.81 3k8sB1 ALA 331 H 0.07 0.37 -0.52 -0.55 8.40 7.78 3k8sB1 ALA 331 HA 0.07 -0.01 0.36 -0.75 4.34 4.00 3k8sB1 ALA 331 HB3 0.14 0.06 0.10 -0.04 1.41 1.67 3k8sB1 SER 332 H 0.07 0.27 -0.42 -0.55 8.46 7.84 3k8sB1 SER 332 HA 0.09 0.02 0.36 -0.75 4.49 4.21 3k8sB1 SER 332 HB2 0.04 0.34 0.10 -0.04 3.95 4.40 3k8sB1 SER 332 HB3 0.07 -0.11 -0.01 -0.04 3.93 3.84 3k8sB1 LEU 333 H 0.05 0.38 -0.46 -0.55 8.37 7.79 3k8sB1 LEU 333 HA 0.09 0.11 0.69 -0.75 4.35 4.49 3k8sB1 LEU 333 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 3k8sB1 LEU 333 HB3 0.07 -0.11 0.21 -0.04 1.64 1.77 3k8sB1 LEU 333 HG 0.01 0.11 0.04 -0.04 1.64 1.76 3k8sB1 LEU 333 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 3k8sB1 LEU 333 HD23 0.04 -0.03 -0.23 -0.04 0.89 0.63 3k8sB1 MET 334 H 0.10 0.56 -0.34 -0.55 8.47 8.24 3k8sB1 MET 334 HA 0.19 0.29 1.23 -0.75 4.52 5.48 3k8sB1 MET 334 HB2 0.09 0.02 0.06 -0.04 2.15 2.29 3k8sB1 MET 334 HB3 0.21 -0.04 0.08 -0.04 2.03 2.24 3k8sB1 MET 334 HG2 -0.09 -0.04 -0.13 -0.04 2.63 2.32 3k8sB1 MET 334 HG3 -0.01 0.13 -0.26 -0.04 2.56 2.38 3k8sB1 MET 334 HE3 -1.09 -0.04 -0.22 -0.04 2.10 0.70 3k8sB1 ASN 335 H 0.30 0.55 0.38 -0.55 8.53 9.22 3k8sB1 ASN 335 HA 0.13 0.17 0.51 -0.75 4.76 4.82 3k8sB1 ASN 335 HB2 0.10 -0.04 0.15 -0.04 2.88 3.05 3k8sB1 ASN 335 HB3 0.14 0.21 -0.08 -0.04 2.79 3.02 3k8sB1 ASN 335 HD21 0.16 -0.01 -0.12 -0.04 7.03 7.02 3k8sB1 ASN 335 HD22 0.10 0.15 -0.09 -0.04 7.74 7.87 3k8sB1 LYS 336 H 0.08 0.21 0.13 -0.55 8.42 8.29 3k8sB1 LYS 336 HA 0.07 0.08 0.31 -0.75 4.32 4.03 3k8sB1 LYS 336 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 3k8sB1 LYS 336 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 3k8sB1 LYS 336 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 3k8sB1 LYS 336 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 3k8sB1 LYS 336 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 3k8sB1 LYS 336 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3k8sB1 LYS 336 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3k8sB1 LYS 336 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 3k8sB1 ASP 337 H 0.11 0.01 -0.57 -0.55 8.40 7.41 3k8sB1 ASP 337 HA -0.05 0.17 0.92 -0.75 4.63 4.92 3k8sB1 ASP 337 HB2 0.21 0.08 -0.04 -0.04 2.71 2.91 3k8sB1 ASP 337 HB3 0.13 -0.05 0.07 -0.04 2.70 2.80 3k8sB1 GLY 338 H 0.20 0.40 0.10 -0.55 8.43 8.59 3k8sB1 GLY 338 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.78 3k8sB1 GLY 338 HA3 -0.54 0.07 0.49 -0.51 4.01 3.52 3k8sB1 VAL 339 H -0.66 0.52 0.25 -0.55 8.24 7.80 3k8sB1 VAL 339 HA 0.04 0.43 1.09 -0.75 4.13 4.94 3k8sB1 VAL 339 HB -0.00 -0.03 -0.20 -0.04 2.12 1.85 3k8sB1 VAL 339 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 3k8sB1 VAL 339 HG23 -0.01 0.08 -0.13 -0.04 0.95 0.85 3k8sB1 LEU 340 H 0.14 0.65 0.32 -0.55 8.37 8.93 3k8sB1 LEU 340 HA 0.26 0.24 0.66 -0.75 4.35 4.74 3k8sB1 LEU 340 HB2 0.12 -0.04 0.20 -0.04 1.64 1.87 3k8sB1 LEU 340 HB3 0.12 -0.09 0.03 -0.04 1.64 1.66 3k8sB1 LEU 340 HG 0.27 0.03 0.04 -0.04 1.64 1.93 3k8sB1 LEU 340 HD13 0.10 0.00 0.04 -0.04 0.93 1.03 3k8sB1 LEU 340 HD23 0.25 0.02 -0.01 -0.04 0.89 1.11 3k8sB1 ILE 341 H 0.12 0.56 0.06 -0.55 8.25 8.45 3k8sB1 ILE 341 HA 0.05 0.19 0.81 -0.75 4.18 4.48 3k8sB1 ILE 341 HB 0.05 -0.06 0.05 -0.04 1.89 1.89 3k8sB1 ILE 341 HG12 0.11 -0.03 -0.39 -0.04 1.49 1.14 3k8sB1 ILE 341 HG13 0.09 0.00 -0.41 -0.04 1.21 0.85 3k8sB1 ILE 341 HG23 0.04 0.06 -0.27 -0.04 0.93 0.72 3k8sB1 ILE 341 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 3k8sB1 SER 342 H 0.05 0.18 0.10 -0.55 8.46 8.25 3k8sB1 SER 342 HA 0.05 0.07 0.35 -0.75 4.49 4.20 3k8sB1 SER 342 HB2 0.06 0.02 -0.03 -0.04 3.95 3.95 3k8sB1 SER 342 HB3 0.03 0.14 0.18 -0.04 3.93 4.24 3k8sB1 GLU 343 H 0.05 0.07 -0.16 -0.55 8.60 8.01 3k8sB1 GLU 343 HA 0.04 0.02 0.21 -0.75 4.29 3.80 3k8sB1 GLU 343 HB2 0.04 0.19 0.01 -0.04 2.09 2.29 3k8sB1 GLU 343 HB3 0.03 0.01 0.13 -0.04 1.99 2.13 3k8sB1 GLU 343 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 3k8sB1 GLU 343 HG3 0.04 -0.18 -0.25 -0.04 2.34 1.91 3k8sB1 GLY 344 H 0.07 0.13 -0.55 -0.55 8.43 7.53 3k8sB1 GLY 344 HA2 0.09 -0.03 0.28 -0.51 4.01 3.85 3k8sB1 GLY 344 HA3 0.06 0.15 0.66 -0.51 4.01 4.37 3k8sB1 GLN 345 H 0.07 0.51 -0.25 -0.55 8.47 8.24 3k8sB1 GLN 345 HA 0.07 0.09 0.43 -0.75 4.36 4.20 3k8sB1 GLN 345 HB2 0.06 0.10 0.23 -0.04 2.15 2.49 3k8sB1 GLN 345 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 3k8sB1 GLN 345 HG2 0.04 -0.03 0.06 -0.04 2.40 2.43 3k8sB1 GLN 345 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 3k8sB1 GLN 345 HE21 0.00 -0.08 0.04 -0.04 6.97 6.89 3k8sB1 GLN 345 HE22 0.02 -0.01 0.06 -0.04 7.69 7.71 3k8sB1 GLY 346 H 0.11 0.39 -0.12 -0.55 8.43 8.27 3k8sB1 GLY 346 HA2 0.22 0.27 1.03 -0.51 4.01 5.01 3k8sB1 GLY 346 HA3 0.17 -0.10 0.23 -0.51 4.01 3.81 3k8sB1 PHE 347 H 0.24 0.31 0.16 -0.55 8.34 8.50 3k8sB1 PHE 347 HA 0.09 0.27 0.65 -0.75 4.62 4.88 3k8sB1 PHE 347 HB2 0.05 0.17 -0.36 -0.04 3.15 2.97 3k8sB1 PHE 347 HB3 0.03 -0.05 -0.14 -0.04 3.06 2.85 3k8sB1 PHE 347 HD2 0.05 -0.03 -0.30 -0.04 7.28 6.95 3k8sB1 PHE 347 HE2 0.05 0.02 -0.32 -0.04 7.38 7.10 3k8sB1 PHE 347 HZ 0.06 -0.13 -0.33 -0.04 7.32 6.88 3k8sB1 MET 348 H -0.20 0.59 0.24 -0.55 8.47 8.55 3k8sB1 MET 348 HA 0.03 0.17 0.92 -0.75 4.52 4.89 3k8sB1 MET 348 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 3k8sB1 MET 348 HB3 0.05 0.00 0.09 -0.04 2.03 2.13 3k8sB1 MET 348 HG2 0.36 0.00 -0.06 -0.04 2.63 2.89 3k8sB1 MET 348 HG3 0.16 -0.02 0.02 -0.04 2.56 2.69 3k8sB1 MET 348 HE3 0.13 0.00 -0.08 -0.04 2.10 2.11 3k8sB1 THR 349 H 0.08 0.55 0.40 -0.55 8.28 8.77 3k8sB1 THR 349 HA -0.07 0.22 0.66 -0.75 4.39 4.44 3k8sB1 THR 349 HB 0.10 0.06 0.23 -0.04 4.32 4.66 3k8sB1 THR 349 HG23 0.22 0.08 0.03 -0.04 1.22 1.51 3k8sB1 ARG 350 H -0.14 0.91 0.29 -0.55 8.46 8.97 3k8sB1 ARG 350 HA -0.23 0.05 0.32 -0.75 4.34 3.72 3k8sB1 ARG 350 HB2 -0.85 0.05 -0.19 -0.04 1.90 0.88 3k8sB1 ARG 350 HB3 -0.31 -0.02 0.11 -0.04 1.80 1.54 3k8sB1 ARG 350 HG2 -0.33 -0.05 -0.16 -0.04 1.67 1.09 3k8sB1 ARG 350 HG3 -1.35 -0.05 -0.04 -0.04 1.67 0.19 3k8sB1 ARG 350 HD2 -0.92 0.09 -0.03 -0.04 3.22 2.32 3k8sB1 ARG 350 HD3 -0.32 0.06 0.06 -0.04 3.22 2.98 3k8sB1 GLU 351 H -0.01 0.14 -0.09 -0.55 8.60 8.08 3k8sB1 GLU 351 HA 0.01 0.10 0.37 -0.75 4.29 4.02 3k8sB1 GLU 351 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 3k8sB1 GLU 351 HB3 0.07 0.04 -0.05 -0.04 1.99 2.01 3k8sB1 GLU 351 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 3k8sB1 GLU 351 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 3k8sB1 PHE 352 H 0.23 0.12 -0.16 -0.55 8.34 7.97 3k8sB1 PHE 352 HA 0.03 0.05 0.36 -0.75 4.62 4.31 3k8sB1 PHE 352 HB2 0.05 0.02 -0.06 -0.04 3.15 3.12 3k8sB1 PHE 352 HB3 0.04 0.14 0.06 -0.04 3.06 3.27 3k8sB1 PHE 352 HD2 0.02 0.07 -0.19 -0.04 7.28 7.14 3k8sB1 PHE 352 HE2 0.00 -0.03 -0.21 -0.04 7.38 7.11 3k8sB1 PHE 352 HZ -0.00 -0.00 -0.18 -0.04 7.32 7.09 3k8sB1 LEU 353 H 0.17 0.43 -0.19 -0.55 8.37 8.23 3k8sB1 LEU 353 HA -0.15 -0.05 0.28 -0.75 4.35 3.68 3k8sB1 LEU 353 HB2 0.16 0.23 0.08 -0.04 1.64 2.07 3k8sB1 LEU 353 HB3 0.15 -0.06 -0.04 -0.04 1.64 1.65 3k8sB1 LEU 353 HG 0.21 0.02 -0.06 -0.04 1.64 1.77 3k8sB1 LEU 353 HD13 0.25 -0.01 -0.11 -0.04 0.93 1.03 3k8sB1 LEU 353 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.89 3k8sB1 LYS 354 H 0.02 0.29 -0.42 -0.55 8.42 7.76 3k8sB1 LYS 354 HA 0.04 0.18 0.55 -0.75 4.32 4.35 3k8sB1 LYS 354 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 3k8sB1 LYS 354 HB3 0.01 0.06 0.10 -0.04 1.79 1.93 3k8sB1 LYS 354 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 3k8sB1 LYS 354 HG3 0.03 0.07 0.13 -0.04 1.46 1.66 3k8sB1 LYS 354 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3k8sB1 LYS 354 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3k8sB1 LYS 354 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3k8sB1 LYS 354 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3k8sB1 SER 355 H -0.07 0.48 -0.15 -0.55 8.46 8.18 3k8sB1 SER 355 HA -0.01 0.06 0.54 -0.75 4.49 4.32 3k8sB1 SER 355 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.89 3k8sB1 SER 355 HB3 0.01 0.00 0.10 -0.04 3.93 4.01 3k8sB1 LEU 356 H -0.15 0.31 -0.32 -0.55 8.37 7.66 3k8sB1 LEU 356 HA -0.11 -0.11 0.35 -0.75 4.35 3.72 3k8sB1 LEU 356 HB2 -0.00 0.26 -0.09 -0.04 1.64 1.77 3k8sB1 LEU 356 HB3 0.02 -0.08 -0.10 -0.04 1.64 1.45 3k8sB1 LEU 356 HG -0.47 0.07 -0.04 -0.04 1.64 1.16 3k8sB1 LEU 356 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 3k8sB1 LEU 356 HD23 -0.20 -0.05 -0.04 -0.04 0.89 0.56 3k8sB1 ARG 357 H 0.02 -0.02 0.18 -0.55 8.46 8.08 3k8sB1 ARG 357 HA 0.04 0.12 0.47 -0.75 4.34 4.22 3k8sB1 ARG 357 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 3k8sB1 ARG 357 HB3 0.04 -0.02 0.18 -0.04 1.80 1.96 3k8sB1 ARG 357 HG2 0.12 -0.16 0.11 -0.04 1.67 1.70 3k8sB1 ARG 357 HG3 0.29 0.09 -0.17 -0.04 1.67 1.84 3k8sB1 ARG 357 HD2 0.07 0.08 0.03 -0.04 3.22 3.36 3k8sB1 ARG 357 HD3 0.04 -0.06 0.05 -0.04 3.22 3.21 3k8sB1 LYS 358 H 0.02 0.17 0.20 -0.55 8.42 8.26 3k8sB1 LYS 358 HA 0.00 -0.23 0.46 -0.75 4.32 3.80 3k8sB1 LYS 358 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 3k8sB1 LYS 358 HB3 -0.07 0.03 0.09 -0.04 1.79 1.80 3k8sB1 LYS 358 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 3k8sB1 LYS 358 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 3k8sB1 LYS 358 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 3k8sB1 LYS 358 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3k8sB1 LYS 358 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 3k8sB1 LYS 358 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3k8sB1 PRO 359 HA -0.16 0.04 0.32 -0.51 4.44 4.12 3k8sB1 PRO 359 HB2 -0.44 0.06 0.11 -0.04 2.28 1.97 3k8sB1 PRO 359 HB3 -0.25 0.05 0.10 -0.04 2.02 1.88 3k8sB1 PRO 359 HG2 -0.61 0.04 -0.10 -0.04 2.03 1.32 3k8sB1 PRO 359 HG3 -0.35 0.02 0.01 -0.04 2.03 1.67 3k8sB1 PRO 359 HD2 -0.43 0.12 0.20 -0.04 3.68 3.53 3k8sB1 PRO 359 HD3 -0.22 0.11 0.19 -0.04 3.65 3.70 3k8sB1 PHE 360 H -0.05 0.38 0.07 -0.55 8.34 8.20 3k8sB1 PHE 360 HA 0.42 0.08 0.46 -0.75 4.62 4.83 3k8sB1 PHE 360 HB2 0.04 0.34 0.04 -0.04 3.15 3.52 3k8sB1 PHE 360 HB3 0.11 -0.05 -0.01 -0.04 3.06 3.07 3k8sB1 PHE 360 HD2 0.06 0.10 -0.06 -0.04 7.28 7.34 3k8sB1 PHE 360 HE2 -0.31 0.02 -0.08 -0.04 7.38 6.97 3k8sB1 PHE 360 HZ -0.17 0.03 -0.08 -0.04 7.32 7.05 3k8sB1 GLY 361 H 0.12 0.14 -0.51 -0.55 8.43 7.64 3k8sB1 GLY 361 HA2 0.10 0.29 0.49 -0.51 4.01 4.39 3k8sB1 GLY 361 HA3 0.05 0.32 0.19 -0.51 4.01 4.06 3k8sB1 ASP 362 H 0.00 0.19 -0.72 -0.55 8.40 7.33 3k8sB1 ASP 362 HA 0.02 0.17 0.79 -0.75 4.63 4.86 3k8sB1 ASP 362 HB2 -0.17 0.07 0.04 -0.04 2.71 2.61 3k8sB1 ASP 362 HB3 -0.09 0.00 0.14 -0.04 2.70 2.71 3k8sB1 PHE 363 H 0.23 0.31 -0.31 -0.55 8.34 8.01 3k8sB1 PHE 363 HA 0.06 0.17 0.62 -0.75 4.62 4.71 3k8sB1 PHE 363 HB2 0.15 0.19 0.17 -0.04 3.15 3.62 3k8sB1 PHE 363 HB3 0.17 -0.02 -0.06 -0.04 3.06 3.10 3k8sB1 PHE 363 HD2 0.17 -0.02 0.04 -0.04 7.28 7.43 3k8sB1 PHE 363 HE2 -0.36 -0.01 -0.10 -0.04 7.38 6.87 3k8sB1 PHE 363 HZ -0.12 0.01 -0.30 -0.04 7.32 6.86 3k8sB1 MET 364 H 0.24 0.16 -0.05 -0.55 8.47 8.28 3k8sB1 MET 364 HA 0.08 0.21 0.76 -0.75 4.52 4.81 3k8sB1 MET 364 HB2 0.14 0.02 -0.01 -0.04 2.15 2.25 3k8sB1 MET 364 HB3 0.24 0.05 -0.04 -0.04 2.03 2.23 3k8sB1 MET 364 HG2 -0.52 -0.03 -0.10 -0.04 2.63 1.94 3k8sB1 MET 364 HG3 -0.19 -0.01 0.03 -0.04 2.56 2.35 3k8sB1 MET 364 HE3 -0.24 0.01 -0.11 -0.04 2.10 1.72 3k8sB1 GLU 365 H 0.17 0.16 -0.23 -0.55 8.60 8.16 3k8sB1 GLU 365 HA 0.37 0.03 0.32 -0.75 4.29 4.26 3k8sB1 GLU 365 HB2 0.12 0.09 0.08 -0.04 2.09 2.34 3k8sB1 GLU 365 HB3 0.09 0.09 0.00 -0.04 1.99 2.12 3k8sB1 GLU 365 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 3k8sB1 GLU 365 HG3 0.09 -0.03 -0.13 -0.04 2.34 2.23 3k8sB1 PRO 366 HA 0.08 0.04 0.41 -0.51 4.44 4.46 3k8sB1 PRO 366 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.28 3k8sB1 PRO 366 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3k8sB1 PRO 366 HG2 0.00 0.15 0.01 -0.04 2.03 2.15 3k8sB1 PRO 366 HG3 0.02 -0.00 -0.00 -0.04 2.03 2.00 3k8sB1 PRO 366 HD2 0.07 0.27 -0.43 -0.04 3.68 3.55 3k8sB1 PRO 366 HD3 0.07 0.05 -0.11 -0.04 3.65 3.62 3k8sB1 LYS 367 H 0.00 0.28 -0.35 -0.55 8.42 7.80 3k8sB1 LYS 367 HA 0.01 0.03 0.42 -0.75 4.32 4.03 3k8sB1 LYS 367 HB2 -0.16 0.22 0.15 -0.04 1.87 2.04 3k8sB1 LYS 367 HB3 -0.13 -0.01 -0.05 -0.04 1.79 1.55 3k8sB1 LYS 367 HG2 -0.14 -0.01 -0.01 -0.04 1.46 1.25 3k8sB1 LYS 367 HG3 -0.36 -0.03 0.01 -0.04 1.46 1.04 3k8sB1 LYS 367 HD2 -0.15 -0.13 0.01 -0.04 1.69 1.38 3k8sB1 LYS 367 HD3 -0.05 0.08 0.14 -0.04 1.68 1.81 3k8sB1 LYS 367 HE2 -0.66 -0.06 -0.04 -0.04 2.99 2.19 3k8sB1 LYS 367 HE3 -0.98 -0.04 -0.05 -0.04 2.99 1.88 3k8sB1 PHE 368 H 0.10 0.47 -0.17 -0.55 8.34 8.19 3k8sB1 PHE 368 HA 0.08 0.04 0.36 -0.75 4.62 4.34 3k8sB1 PHE 368 HB2 0.05 0.16 0.17 -0.04 3.15 3.50 3k8sB1 PHE 368 HB3 0.05 -0.02 -0.05 -0.04 3.06 3.01 3k8sB1 PHE 368 HD2 0.05 -0.01 -0.17 -0.04 7.28 7.11 3k8sB1 PHE 368 HE2 0.02 0.09 -0.13 -0.04 7.38 7.32 3k8sB1 PHE 368 HZ -0.03 -0.01 -0.21 -0.04 7.32 7.02 3k8sB1 GLU 369 H 0.21 0.51 -0.10 -0.55 8.60 8.67 3k8sB1 GLU 369 HA 0.12 -0.01 0.34 -0.75 4.29 3.98 3k8sB1 GLU 369 HB2 0.12 0.07 0.17 -0.04 2.09 2.40 3k8sB1 GLU 369 HB3 0.12 0.04 -0.02 -0.04 1.99 2.09 3k8sB1 GLU 369 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.35 3k8sB1 GLU 369 HG3 0.07 -0.03 0.06 -0.04 2.34 2.40 3k8sB1 PHE 370 H 0.23 0.51 -0.31 -0.55 8.34 8.22 3k8sB1 PHE 370 HA 0.06 -0.00 0.46 -0.75 4.62 4.38 3k8sB1 PHE 370 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 3k8sB1 PHE 370 HB3 -0.01 0.11 0.20 -0.04 3.06 3.31 3k8sB1 PHE 370 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 3k8sB1 PHE 370 HE2 -0.14 0.06 -0.08 -0.04 7.38 7.17 3k8sB1 PHE 370 HZ -0.57 -0.01 -0.08 -0.04 7.32 6.61 3k8sB1 ALA 371 H 0.15 0.92 0.07 -0.55 8.40 8.99 3k8sB1 ALA 371 HA -0.14 -0.04 0.39 -0.75 4.34 3.79 3k8sB1 ALA 371 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 3k8sB1 VAL 372 H 0.07 0.75 -0.28 -0.55 8.24 8.23 3k8sB1 VAL 372 HA 0.04 -0.01 0.36 -0.75 4.13 3.76 3k8sB1 VAL 372 HB 0.06 0.14 0.11 -0.04 2.12 2.39 3k8sB1 VAL 372 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 3k8sB1 VAL 372 HG23 0.10 0.00 -0.05 -0.04 0.95 0.97 3k8sB1 LYS 373 H -0.03 0.46 -0.07 -0.55 8.42 8.24 3k8sB1 LYS 373 HA -0.04 0.02 0.47 -0.75 4.32 4.02 3k8sB1 LYS 373 HB2 -0.03 0.08 0.16 -0.04 1.87 2.04 3k8sB1 LYS 373 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 3k8sB1 LYS 373 HG2 0.02 0.01 0.11 -0.04 1.46 1.56 3k8sB1 LYS 373 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 3k8sB1 LYS 373 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3k8sB1 LYS 373 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3k8sB1 LYS 373 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3k8sB1 LYS 373 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 3k8sB1 PHE 374 H -0.22 0.76 -0.08 -0.55 8.34 8.25 3k8sB1 PHE 374 HA -0.27 0.04 0.49 -0.75 4.62 4.13 3k8sB1 PHE 374 HB2 -1.28 0.00 0.02 -0.04 3.15 1.85 3k8sB1 PHE 374 HB3 -0.60 0.05 0.07 -0.04 3.06 2.53 3k8sB1 PHE 374 HD2 -0.15 0.03 -0.08 -0.04 7.28 7.04 3k8sB1 PHE 374 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.06 3k8sB1 PHE 374 HZ -0.28 -0.07 -0.07 -0.04 7.32 6.86 3k8sB1 ASN 375 H -0.05 0.92 0.04 -0.55 8.53 8.89 3k8sB1 ASN 375 HA -0.17 -0.04 0.43 -0.75 4.76 4.23 3k8sB1 ASN 375 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 3k8sB1 ASN 375 HB3 -0.02 -0.07 0.08 -0.04 2.79 2.74 3k8sB1 ASN 375 HD21 0.09 0.21 0.01 -0.04 7.03 7.30 3k8sB1 ASN 375 HD22 0.06 -0.12 -0.10 -0.04 7.74 7.54 3k8sB1 ALA 376 H -0.13 0.25 -0.76 -0.55 8.40 7.21 3k8sB1 ALA 376 HA -0.08 -0.02 0.34 -0.75 4.34 3.83 3k8sB1 ALA 376 HB3 -0.09 0.12 0.12 -0.04 1.41 1.53 3k8sB1 LEU 377 H -0.33 0.46 -0.48 -0.55 8.37 7.48 3k8sB1 LEU 377 HA -0.19 0.04 0.39 -0.75 4.35 3.84 3k8sB1 LEU 377 HB2 -0.58 0.06 0.04 -0.04 1.64 1.13 3k8sB1 LEU 377 HB3 -0.35 -0.11 0.04 -0.04 1.64 1.17 3k8sB1 LEU 377 HG -0.36 0.15 0.08 -0.04 1.64 1.46 3k8sB1 LEU 377 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.42 3k8sB1 LEU 377 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 3k8sB1 GLU 378 H -0.18 0.71 -0.34 -0.55 8.60 8.25 3k8sB1 GLU 378 HA -0.07 0.07 0.33 -0.75 4.29 3.86 3k8sB1 GLU 378 HB2 -0.03 0.10 -0.23 -0.04 2.09 1.89 3k8sB1 GLU 378 HB3 0.02 -0.10 0.23 -0.04 1.99 2.11 3k8sB1 GLU 378 HG2 -0.03 0.01 0.05 -0.04 2.34 2.32 3k8sB1 GLU 378 HG3 -0.04 0.13 -0.06 -0.04 2.34 2.33 3k8sB1 LEU 379 H -0.22 0.08 -0.13 -0.55 8.37 7.55 3k8sB1 LEU 379 HA -0.08 0.12 0.57 -0.75 4.35 4.21 3k8sB1 LEU 379 HB2 -0.18 0.01 -0.01 -0.04 1.64 1.41 3k8sB1 LEU 379 HB3 -0.12 -0.10 0.05 -0.04 1.64 1.42 3k8sB1 LEU 379 HG -0.44 0.02 -0.17 -0.04 1.64 1.01 3k8sB1 LEU 379 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.37 3k8sB1 LEU 379 HD23 -0.36 0.02 -0.09 -0.04 0.89 0.41 3k8sB1 ASP 380 H 0.04 0.05 0.18 -0.55 8.40 8.13 3k8sB1 ASP 380 HA 0.01 0.33 0.98 -0.75 4.63 5.20 3k8sB1 ASP 380 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.80 3k8sB1 ASP 380 HB3 0.00 0.20 0.02 -0.04 2.70 2.89 3k8sB1 ASP 381 H 0.02 0.18 0.19 -0.55 8.40 8.24 3k8sB1 ASP 381 HA -0.06 0.12 0.44 -0.75 4.63 4.38 3k8sB1 ASP 381 HB2 0.21 0.03 0.16 -0.04 2.71 3.07 3k8sB1 ASP 381 HB3 0.42 0.14 0.03 -0.04 2.70 3.26 3k8sB1 SER 382 H -0.37 0.11 -0.09 -0.55 8.46 7.56 3k8sB1 SER 382 HA -0.62 0.14 0.46 -0.75 4.49 3.72 3k8sB1 SER 382 HB2 -0.51 0.08 0.05 -0.04 3.95 3.53 3k8sB1 SER 382 HB3 -1.23 0.03 0.10 -0.04 3.93 2.78 3k8sB1 ASP 383 H -0.14 0.13 -0.32 -0.55 8.40 7.52 3k8sB1 ASP 383 HA -0.02 0.12 0.53 -0.75 4.63 4.50 3k8sB1 ASP 383 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 3k8sB1 ASP 383 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66 3k8sB1 LEU 384 H -0.09 0.45 -0.01 -0.55 8.37 8.18 3k8sB1 LEU 384 HA 0.17 0.01 0.34 -0.75 4.35 4.12 3k8sB1 LEU 384 HB2 -0.17 0.05 0.12 -0.04 1.64 1.60 3k8sB1 LEU 384 HB3 0.04 0.02 -0.05 -0.04 1.64 1.60 3k8sB1 LEU 384 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 3k8sB1 LEU 384 HD13 0.09 -0.02 -0.27 -0.04 0.93 0.69 3k8sB1 LEU 384 HD23 0.29 0.01 -0.09 -0.04 0.89 1.06 3k8sB1 ALA 385 H -0.36 0.42 -0.44 -0.55 8.40 7.48 3k8sB1 ALA 385 HA -0.31 0.04 0.27 -0.75 4.34 3.58 3k8sB1 ALA 385 HB3 -0.13 0.08 -0.06 -0.04 1.41 1.26 3k8sB1 ILE 386 H 0.03 0.30 -0.27 -0.55 8.25 7.76 3k8sB1 ILE 386 HA 0.14 0.07 0.44 -0.75 4.18 4.09 3k8sB1 ILE 386 HB 0.13 0.02 0.06 -0.04 1.89 2.07 3k8sB1 ILE 386 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 3k8sB1 ILE 386 HG13 0.04 0.21 0.19 -0.04 1.21 1.60 3k8sB1 ILE 386 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.90 3k8sB1 ILE 386 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 3k8sB1 PHE 387 H 0.22 0.55 -0.05 -0.55 8.34 8.51 3k8sB1 PHE 387 HA 0.07 -0.02 0.33 -0.75 4.62 4.24 3k8sB1 PHE 387 HB2 0.06 -0.01 0.02 -0.04 3.15 3.18 3k8sB1 PHE 387 HB3 0.05 0.04 0.10 -0.04 3.06 3.22 3k8sB1 PHE 387 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.21 3k8sB1 PHE 387 HE2 0.00 0.00 -0.13 -0.04 7.38 7.22 3k8sB1 PHE 387 HZ 0.07 -0.00 -0.13 -0.04 7.32 7.22 3k8sB1 ILE 388 H 0.09 0.84 -0.17 -0.55 8.25 8.46 3k8sB1 ILE 388 HA -0.20 -0.02 0.32 -0.75 4.18 3.52 3k8sB1 ILE 388 HB -0.02 0.18 0.03 -0.04 1.89 2.04 3k8sB1 ILE 388 HG12 0.04 0.27 -0.00 -0.04 1.49 1.76 3k8sB1 ILE 388 HG13 -0.08 -0.04 -0.08 -0.04 1.21 0.97 3k8sB1 ILE 388 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3k8sB1 ILE 388 HD13 -0.04 -0.04 -0.04 -0.04 0.88 0.73 3k8sB1 ALA 389 H 0.14 0.34 -0.38 -0.55 8.40 7.95 3k8sB1 ALA 389 HA 0.19 0.01 0.39 -0.75 4.34 4.18 3k8sB1 ALA 389 HB3 0.17 0.05 0.12 -0.04 1.41 1.72 3k8sB1 VAL 390 H 0.02 0.56 -0.14 -0.55 8.24 8.12 3k8sB1 VAL 390 HA 0.03 -0.04 0.35 -0.75 4.13 3.72 3k8sB1 VAL 390 HB -0.06 0.17 0.14 -0.04 2.12 2.33 3k8sB1 VAL 390 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3k8sB1 VAL 390 HG23 0.12 -0.01 -0.11 -0.04 0.95 0.91 3k8sB1 ILE 391 H -0.28 0.54 -0.13 -0.55 8.25 7.83 3k8sB1 ILE 391 HA -0.13 -0.05 0.27 -0.75 4.18 3.52 3k8sB1 ILE 391 HB -0.21 0.13 0.07 -0.04 1.89 1.84 3k8sB1 ILE 391 HG12 -0.35 -0.06 -0.02 -0.04 1.49 1.02 3k8sB1 ILE 391 HG13 -0.93 0.13 -0.02 -0.04 1.21 0.35 3k8sB1 ILE 391 HG23 -0.08 -0.03 -0.13 -0.04 0.93 0.65 3k8sB1 ILE 391 HD13 -0.32 -0.03 -0.14 -0.04 0.88 0.35 3k8sB1 ILE 392 H -0.01 0.39 -0.39 -0.55 8.25 7.69 3k8sB1 ILE 392 HA 0.05 0.03 0.42 -0.75 4.18 3.92 3k8sB1 ILE 392 HB 0.06 0.15 0.18 -0.04 1.89 2.23 3k8sB1 ILE 392 HG12 0.03 -0.07 -0.04 -0.04 1.49 1.37 3k8sB1 ILE 392 HG13 0.03 0.10 0.02 -0.04 1.21 1.32 3k8sB1 ILE 392 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.77 3k8sB1 ILE 392 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 3k8sB1 LEU 393 H 0.07 0.50 -0.03 -0.55 8.37 8.36 3k8sB1 LEU 393 HA 0.11 0.04 0.44 -0.75 4.35 4.18 3k8sB1 LEU 393 HB2 0.07 0.09 0.16 -0.04 1.64 1.92 3k8sB1 LEU 393 HB3 0.07 -0.08 0.23 -0.04 1.64 1.82 3k8sB1 LEU 393 HG 0.11 -0.04 -0.04 -0.04 1.64 1.63 3k8sB1 LEU 393 HD13 0.14 0.00 -0.02 -0.04 0.93 1.02 3k8sB1 LEU 393 HD23 0.19 0.04 -0.05 -0.04 0.89 1.03 3k8sB1 SER 394 H 0.05 0.71 -0.23 -0.55 8.46 8.45 3k8sB1 SER 394 HA 0.02 0.04 0.72 -0.75 4.49 4.51 3k8sB1 SER 394 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 3k8sB1 SER 394 HB3 -0.00 -0.17 -0.00 -0.04 3.93 3.71 3k8sB1 GLY 395 H 0.01 0.20 0.11 -0.55 8.43 8.20 3k8sB1 GLY 395 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 3k8sB1 GLY 395 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 3k8sB1 ASP 396 H -0.02 0.06 -0.45 -0.55 8.40 7.44 3k8sB1 ASP 396 HA -0.04 0.18 0.66 -0.75 4.63 4.67 3k8sB1 ASP 396 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 3k8sB1 ASP 396 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.59 3k8sB1 ARG 397 H -0.06 0.20 -0.43 -0.55 8.46 7.62 3k8sB1 ARG 397 HA -0.26 0.13 0.50 -0.75 4.34 3.95 3k8sB1 ARG 397 HB2 -0.07 -0.10 -0.07 -0.04 1.90 1.61 3k8sB1 ARG 397 HB3 -0.32 0.08 0.01 -0.04 1.80 1.52 3k8sB1 ARG 397 HG2 -0.02 0.20 0.07 -0.04 1.67 1.88 3k8sB1 ARG 397 HG3 0.05 0.03 0.05 -0.04 1.67 1.75 3k8sB1 ARG 397 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 3k8sB1 ARG 397 HD3 -0.07 -0.09 -0.12 -0.04 3.22 2.90 3k8sB1 PRO 398 HA -0.13 0.01 0.49 -0.51 4.44 4.30 3k8sB1 PRO 398 HB2 -0.19 0.02 0.11 -0.04 2.28 2.18 3k8sB1 PRO 398 HB3 -0.10 0.02 0.07 -0.04 2.02 1.97 3k8sB1 PRO 398 HG2 -0.34 0.08 0.08 -0.04 2.03 1.81 3k8sB1 PRO 398 HG3 -0.22 0.05 0.07 -0.04 2.03 1.89 3k8sB1 PRO 398 HD2 -1.78 0.11 0.19 -0.04 3.68 2.16 3k8sB1 PRO 398 HD3 -0.53 0.15 0.25 -0.04 3.65 3.48 3k8sB1 GLY 399 H -0.05 0.16 0.16 -0.55 8.43 8.16 3k8sB1 GLY 399 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 3k8sB1 GLY 399 HA3 0.02 0.17 0.64 -0.51 4.01 4.33 3k8sB1 LEU 400 H -0.03 0.34 -0.31 -0.55 8.37 7.81 3k8sB1 LEU 400 HA -0.00 -0.08 0.28 -0.75 4.35 3.80 3k8sB1 LEU 400 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.66 3k8sB1 LEU 400 HB3 -0.01 -0.09 -0.18 -0.04 1.64 1.32 3k8sB1 LEU 400 HG -0.03 0.12 -0.15 -0.04 1.64 1.53 3k8sB1 LEU 400 HD13 -0.01 0.12 -0.02 -0.04 0.93 0.97 3k8sB1 LEU 400 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 3k8sB1 LEU 401 H -0.01 -0.00 0.16 -0.55 8.37 7.98 3k8sB1 LEU 401 HA -0.01 0.18 0.59 -0.75 4.35 4.36 3k8sB1 LEU 401 HB2 -0.01 -0.15 0.18 -0.04 1.64 1.62 3k8sB1 LEU 401 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 3k8sB1 LEU 401 HG -0.00 0.05 0.08 -0.04 1.64 1.72 3k8sB1 LEU 401 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3k8sB1 LEU 401 HD23 -0.00 0.03 0.00 -0.04 0.89 0.89 3k8sB1 ASN 402 H -0.02 0.07 0.05 -0.55 8.53 8.08 3k8sB1 ASN 402 HA -0.01 0.19 0.91 -0.75 4.76 5.09 3k8sB1 ASN 402 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.90 3k8sB1 ASN 402 HB3 -0.02 -0.03 0.14 -0.04 2.79 2.84 3k8sB1 ASN 402 HD21 -0.01 0.05 0.02 -0.04 7.03 7.04 3k8sB1 ASN 402 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 3k8sB1 VAL 403 H -0.01 0.24 0.08 -0.55 8.24 8.00 3k8sB1 VAL 403 HA -0.01 0.18 0.69 -0.75 4.13 4.24 3k8sB1 VAL 403 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 3k8sB1 VAL 403 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 3k8sB1 VAL 403 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.87 3k8sB1 LYS 404 H -0.01 0.09 0.04 -0.55 8.42 8.00 3k8sB1 LYS 404 HA 0.00 0.08 0.35 -0.75 4.32 4.00 3k8sB1 LYS 404 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 3k8sB1 LYS 404 HB3 -0.00 0.06 0.04 -0.04 1.79 1.84 3k8sB1 LYS 404 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 3k8sB1 LYS 404 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 3k8sB1 LYS 404 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 3k8sB1 LYS 404 HD3 0.00 -0.06 -0.17 -0.04 1.68 1.42 3k8sB1 LYS 404 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3k8sB1 LYS 404 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3k8sB1 PRO 405 HA -0.00 0.07 0.38 -0.51 4.44 4.39 3k8sB1 PRO 405 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.27 3k8sB1 PRO 405 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3k8sB1 PRO 405 HG2 -0.02 0.14 -0.06 -0.04 2.03 2.04 3k8sB1 PRO 405 HG3 -0.02 0.01 0.00 -0.04 2.03 1.98 3k8sB1 PRO 405 HD2 -0.01 -0.09 -0.66 -0.04 3.68 2.87 3k8sB1 PRO 405 HD3 -0.01 0.13 0.02 -0.04 3.65 3.75 3k8sB1 ILE 406 H -0.01 0.23 -0.34 -0.55 8.25 7.58 3k8sB1 ILE 406 HA 0.01 0.08 0.42 -0.75 4.18 3.93 3k8sB1 ILE 406 HB -0.00 0.11 0.12 -0.04 1.89 2.08 3k8sB1 ILE 406 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 3k8sB1 ILE 406 HG13 -0.03 -0.07 0.04 -0.04 1.21 1.12 3k8sB1 ILE 406 HG23 0.03 0.01 -0.38 -0.04 0.93 0.55 3k8sB1 ILE 406 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 3k8sB1 GLU 407 H 0.01 0.52 -0.11 -0.55 8.60 8.47 3k8sB1 GLU 407 HA 0.02 0.04 0.50 -0.75 4.29 4.11 3k8sB1 GLU 407 HB2 0.01 0.09 0.13 -0.04 2.09 2.29 3k8sB1 GLU 407 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 3k8sB1 GLU 407 HG2 0.01 -0.11 0.06 -0.04 2.34 2.25 3k8sB1 GLU 407 HG3 0.01 0.45 0.12 -0.04 2.34 2.87 3k8sB1 ASP 408 H 0.01 0.42 -0.22 -0.55 8.40 8.07 3k8sB1 ASP 408 HA 0.02 0.02 0.45 -0.75 4.63 4.37 3k8sB1 ASP 408 HB2 0.01 0.12 0.10 -0.04 2.71 2.90 3k8sB1 ASP 408 HB3 0.02 -0.03 0.02 -0.04 2.70 2.66 3k8sB1 ILE 409 H 0.03 0.36 -0.28 -0.55 8.25 7.80 3k8sB1 ILE 409 HA 0.04 0.05 0.50 -0.75 4.18 4.02 3k8sB1 ILE 409 HB 0.05 0.17 0.20 -0.04 1.89 2.27 3k8sB1 ILE 409 HG12 0.04 0.02 0.04 -0.04 1.49 1.55 3k8sB1 ILE 409 HG13 0.03 0.02 0.06 -0.04 1.21 1.28 3k8sB1 ILE 409 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 3k8sB1 ILE 409 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 3k8sB1 GLN 410 H 0.04 0.54 0.06 -0.55 8.47 8.56 3k8sB1 GLN 410 HA 0.06 0.01 0.43 -0.75 4.36 4.10 3k8sB1 GLN 410 HB2 0.04 0.36 0.28 -0.04 2.15 2.80 3k8sB1 GLN 410 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 3k8sB1 GLN 410 HG2 0.06 -0.16 -0.04 -0.04 2.40 2.21 3k8sB1 GLN 410 HG3 0.05 -0.02 0.11 -0.04 2.39 2.48 3k8sB1 GLN 410 HE21 0.01 -0.15 -0.10 -0.04 6.97 6.69 3k8sB1 GLN 410 HE22 0.02 0.24 -0.10 -0.04 7.69 7.81 3k8sB1 ASP 411 H 0.04 0.65 -0.20 -0.55 8.40 8.34 3k8sB1 ASP 411 HA 0.06 -0.04 0.36 -0.75 4.63 4.27 3k8sB1 ASP 411 HB2 0.03 0.14 0.10 -0.04 2.71 2.94 3k8sB1 ASP 411 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 3k8sB1 ASN 412 H 0.05 0.44 -0.54 -0.55 8.53 7.93 3k8sB1 ASN 412 HA 0.04 -0.01 0.57 -0.75 4.76 4.60 3k8sB1 ASN 412 HB2 0.04 0.22 0.24 -0.04 2.88 3.34 3k8sB1 ASN 412 HB3 0.05 0.02 0.02 -0.04 2.79 2.84 3k8sB1 ASN 412 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 3k8sB1 ASN 412 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 3k8sB1 LEU 413 H 0.07 0.41 -0.04 -0.55 8.37 8.26 3k8sB1 LEU 413 HA 0.08 0.05 0.60 -0.75 4.35 4.33 3k8sB1 LEU 413 HB2 0.08 0.06 0.20 -0.04 1.64 1.94 3k8sB1 LEU 413 HB3 0.10 -0.03 -0.04 -0.04 1.64 1.62 3k8sB1 LEU 413 HG 0.07 0.11 -0.05 -0.04 1.64 1.73 3k8sB1 LEU 413 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 3k8sB1 LEU 413 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 3k8sB1 LEU 414 H 0.11 0.92 0.16 -0.55 8.37 9.01 3k8sB1 LEU 414 HA 0.27 -0.01 0.34 -0.75 4.35 4.20 3k8sB1 LEU 414 HB2 0.15 0.07 0.07 -0.04 1.64 1.90 3k8sB1 LEU 414 HB3 0.35 -0.06 -0.01 -0.04 1.64 1.89 3k8sB1 LEU 414 HG 0.11 0.07 0.05 -0.04 1.64 1.83 3k8sB1 LEU 414 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 3k8sB1 LEU 414 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 3k8sB1 GLN 415 H 0.08 0.38 -0.49 -0.55 8.47 7.89 3k8sB1 GLN 415 HA -0.04 -0.01 0.39 -0.75 4.36 3.94 3k8sB1 GLN 415 HB2 0.03 0.44 0.25 -0.04 2.15 2.83 3k8sB1 GLN 415 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 3k8sB1 GLN 415 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 3k8sB1 GLN 415 HG3 -0.03 -0.07 0.06 -0.04 2.39 2.31 3k8sB1 GLN 415 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 3k8sB1 GLN 415 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 3k8sB1 ALA 416 H 0.04 0.49 -0.14 -0.55 8.40 8.25 3k8sB1 ALA 416 HA 0.01 -0.09 0.37 -0.75 4.34 3.88 3k8sB1 ALA 416 HB3 0.06 0.04 0.22 -0.04 1.41 1.69 3k8sB1 LEU 417 H 0.11 0.54 -0.41 -0.55 8.37 8.06 3k8sB1 LEU 417 HA 0.10 0.01 0.52 -0.75 4.35 4.23 3k8sB1 LEU 417 HB2 0.21 0.02 -0.03 -0.04 1.64 1.81 3k8sB1 LEU 417 HB3 0.40 0.14 0.15 -0.04 1.64 2.29 3k8sB1 LEU 417 HG 0.47 -0.05 -0.24 -0.04 1.64 1.78 3k8sB1 LEU 417 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 3k8sB1 LEU 417 HD23 0.29 0.00 -0.07 -0.04 0.89 1.07 3k8sB1 GLU 418 H -0.18 0.67 0.06 -0.55 8.60 8.61 3k8sB1 GLU 418 HA -0.48 -0.08 0.42 -0.75 4.29 3.39 3k8sB1 GLU 418 HB2 -2.02 0.08 0.19 -0.04 2.09 0.30 3k8sB1 GLU 418 HB3 -0.53 0.13 0.21 -0.04 1.99 1.76 3k8sB1 GLU 418 HG2 -0.41 -0.02 -0.11 -0.04 2.34 1.76 3k8sB1 GLU 418 HG3 -1.07 -0.12 0.05 -0.04 2.34 1.16 3k8sB1 LEU 419 H -0.14 0.53 -0.09 -0.55 8.37 8.13 3k8sB1 LEU 419 HA -0.08 0.02 0.37 -0.75 4.35 3.91 3k8sB1 LEU 419 HB2 -0.06 -0.00 0.06 -0.04 1.64 1.60 3k8sB1 LEU 419 HB3 -0.03 0.10 0.07 -0.04 1.64 1.73 3k8sB1 LEU 419 HG -0.01 0.03 -0.22 -0.04 1.64 1.39 3k8sB1 LEU 419 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 3k8sB1 LEU 419 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3k8sB1 GLN 420 H -0.01 0.51 -0.25 -0.55 8.47 8.17 3k8sB1 GLN 420 HA 0.01 -0.03 0.39 -0.75 4.36 3.97 3k8sB1 GLN 420 HB2 0.02 0.03 0.20 -0.04 2.15 2.36 3k8sB1 GLN 420 HB3 0.04 0.14 0.34 -0.04 2.02 2.49 3k8sB1 GLN 420 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 3k8sB1 GLN 420 HG3 0.03 -0.03 -0.31 -0.04 2.39 2.03 3k8sB1 GLN 420 HE21 -0.07 -0.00 -0.06 -0.04 6.97 6.79 3k8sB1 GLN 420 HE22 -0.02 -0.07 -0.17 -0.04 7.69 7.38 3k8sB1 LEU 421 H 0.03 0.81 -0.02 -0.55 8.37 8.64 3k8sB1 LEU 421 HA 0.08 -0.00 0.49 -0.75 4.35 4.16 3k8sB1 LEU 421 HB2 0.06 0.04 0.13 -0.04 1.64 1.84 3k8sB1 LEU 421 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 3k8sB1 LEU 421 HG 0.11 0.26 0.04 -0.04 1.64 2.01 3k8sB1 LEU 421 HD13 0.20 -0.04 -0.16 -0.04 0.93 0.89 3k8sB1 LEU 421 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 3k8sB1 LYS 422 H -0.01 0.58 -0.16 -0.55 8.42 8.28 3k8sB1 LYS 422 HA 0.02 0.09 0.44 -0.75 4.32 4.12 3k8sB1 LYS 422 HB2 -0.04 0.11 0.15 -0.04 1.87 2.05 3k8sB1 LYS 422 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 3k8sB1 LYS 422 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3k8sB1 LYS 422 HG3 -0.05 0.07 0.06 -0.04 1.46 1.50 3k8sB1 LYS 422 HD2 -0.08 0.00 -0.06 -0.04 1.69 1.51 3k8sB1 LYS 422 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 3k8sB1 LYS 422 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 3k8sB1 LYS 422 HE3 -0.10 -0.05 -0.01 -0.04 2.99 2.79 3k8sB1 LEU 423 H 0.01 0.39 -0.20 -0.55 8.37 8.02 3k8sB1 LEU 423 HA -0.01 0.11 0.67 -0.75 4.35 4.37 3k8sB1 LEU 423 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 3k8sB1 LEU 423 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3k8sB1 LEU 423 HG -0.01 0.09 -0.01 -0.04 1.64 1.67 3k8sB1 LEU 423 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 3k8sB1 LEU 423 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3k8sB1 ASN 424 H 0.04 0.48 0.00 -0.55 8.53 8.51 3k8sB1 ASN 424 HA -0.08 0.08 0.63 -0.75 4.76 4.64 3k8sB1 ASN 424 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 3k8sB1 ASN 424 HB3 0.17 0.03 0.09 -0.04 2.79 3.04 3k8sB1 ASN 424 HD21 -0.05 -0.10 0.03 -0.04 7.03 6.87 3k8sB1 ASN 424 HD22 0.20 -0.01 -0.02 -0.04 7.74 7.87 3k8sB1 HIS 425 H 0.11 0.30 -0.34 -0.55 8.41 7.93 3k8sB1 HIS 425 HA -0.03 0.14 0.81 -0.75 4.63 4.80 3k8sB1 HIS 425 HB2 -0.03 0.17 0.25 -0.04 3.26 3.62 3k8sB1 HIS 425 HB3 -0.03 -0.15 0.26 -0.04 3.20 3.24 3k8sB1 HIS 425 HD2 -0.04 -0.08 -0.14 -0.04 6.97 6.67 3k8sB1 HIS 425 HE1 -0.07 0.42 0.14 -0.04 7.75 8.19 3k8sB1 PRO 426 HA 0.02 0.15 0.39 -0.51 4.44 4.49 3k8sB1 PRO 426 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.25 3k8sB1 PRO 426 HB3 -0.00 0.11 0.15 -0.04 2.02 2.23 3k8sB1 PRO 426 HG2 -0.02 -0.04 -0.06 -0.04 2.03 1.87 3k8sB1 PRO 426 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 3k8sB1 PRO 426 HD2 -0.06 0.14 -0.21 -0.04 3.68 3.51 3k8sB1 PRO 426 HD3 -0.03 0.30 -0.40 -0.04 3.65 3.49 3k8sB1 GLU 427 H 0.03 -0.02 -0.64 -0.55 8.60 7.42 3k8sB1 GLU 427 HA 0.01 0.20 0.94 -0.75 4.29 4.68 3k8sB1 GLU 427 HB2 0.00 -0.01 0.06 -0.04 2.09 2.09 3k8sB1 GLU 427 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 3k8sB1 GLU 427 HG2 0.01 0.01 -0.30 -0.04 2.34 2.03 3k8sB1 GLU 427 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 3k8sB1 SER 428 H 0.06 0.12 -0.00 -0.55 8.46 8.09 3k8sB1 SER 428 HA 0.01 0.04 0.51 -0.75 4.49 4.29 3k8sB1 SER 428 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 3k8sB1 SER 428 HB3 0.02 0.03 0.25 -0.04 3.93 4.19 3k8sB1 SER 429 H 0.00 0.21 0.25 -0.55 8.46 8.38 3k8sB1 SER 429 HA 0.01 0.03 0.45 -0.75 4.49 4.22 3k8sB1 SER 429 HB2 0.01 -0.04 -0.00 -0.04 3.95 3.87 3k8sB1 SER 429 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 3k8sB1 GLN 430 H 0.02 0.16 0.18 -0.55 8.47 8.28 3k8sB1 GLN 430 HA 0.06 -0.05 0.35 -0.75 4.36 3.96 3k8sB1 GLN 430 HB2 0.01 0.23 -0.17 -0.04 2.15 2.18 3k8sB1 GLN 430 HB3 0.03 -0.08 0.18 -0.04 2.02 2.11 3k8sB1 GLN 430 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 3k8sB1 GLN 430 HG3 0.02 0.06 -0.04 -0.04 2.39 2.38 3k8sB1 GLN 430 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 3k8sB1 GLN 430 HE22 0.03 0.04 0.02 -0.04 7.69 7.73 3k8sB1 LEU 431 H 0.02 0.30 -0.19 -0.55 8.37 7.95 3k8sB1 LEU 431 HA -0.06 0.15 0.33 -0.75 4.35 4.02 3k8sB1 LEU 431 HB2 -0.07 0.22 0.01 -0.04 1.64 1.76 3k8sB1 LEU 431 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.56 3k8sB1 LEU 431 HG -0.17 -0.11 -0.14 -0.04 1.64 1.17 3k8sB1 LEU 431 HD13 -0.20 0.01 0.02 -0.04 0.93 0.72 3k8sB1 LEU 431 HD23 -0.48 0.01 0.02 -0.04 0.89 0.40 3k8sB1 PHE 432 H 0.16 0.11 -0.10 -0.55 8.34 7.97 3k8sB1 PHE 432 HA -0.03 0.08 0.32 -0.75 4.62 4.25 3k8sB1 PHE 432 HB2 -0.01 0.07 0.12 -0.04 3.15 3.28 3k8sB1 PHE 432 HB3 -0.00 -0.06 0.07 -0.04 3.06 3.03 3k8sB1 PHE 432 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.15 3k8sB1 PHE 432 HE2 0.04 0.02 0.01 -0.04 7.38 7.41 3k8sB1 PHE 432 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 3k8sB1 ALA 433 H 0.13 0.05 -0.30 -0.55 8.40 7.73 3k8sB1 ALA 433 HA -0.13 0.03 0.38 -0.75 4.34 3.87 3k8sB1 ALA 433 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 3k8sB1 LYS 434 H -0.03 0.46 -0.24 -0.55 8.42 8.06 3k8sB1 LYS 434 HA -0.03 0.03 0.47 -0.75 4.32 4.03 3k8sB1 LYS 434 HB2 -0.07 0.05 0.15 -0.04 1.87 1.96 3k8sB1 LYS 434 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 3k8sB1 LYS 434 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.32 3k8sB1 LYS 434 HG3 -0.02 0.22 0.04 -0.04 1.46 1.66 3k8sB1 LYS 434 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 3k8sB1 LYS 434 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 3k8sB1 LYS 434 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 3k8sB1 LYS 434 HE3 -0.02 0.11 -0.03 -0.04 2.99 3.01 3k8sB1 LEU 435 H -0.11 0.60 -0.17 -0.55 8.37 8.15 3k8sB1 LEU 435 HA -0.14 0.07 0.49 -0.75 4.35 4.02 3k8sB1 LEU 435 HB2 -0.20 0.04 0.06 -0.04 1.64 1.50 3k8sB1 LEU 435 HB3 -0.15 0.06 0.18 -0.04 1.64 1.69 3k8sB1 LEU 435 HG -0.33 -0.02 -0.24 -0.04 1.64 1.00 3k8sB1 LEU 435 HD13 -0.65 -0.01 -0.01 -0.04 0.93 0.22 3k8sB1 LEU 435 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.52 3k8sB1 LEU 436 H -0.18 0.50 0.03 -0.55 8.37 8.18 3k8sB1 LEU 436 HA 0.10 0.02 0.36 -0.75 4.35 4.07 3k8sB1 LEU 436 HB2 -0.16 0.09 0.06 -0.04 1.64 1.59 3k8sB1 LEU 436 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.54 3k8sB1 LEU 436 HG -0.51 0.18 0.12 -0.04 1.64 1.40 3k8sB1 LEU 436 HD13 -0.62 -0.02 -0.04 -0.04 0.93 0.21 3k8sB1 LEU 436 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.79 3k8sB1 GLN 437 H -0.03 0.32 -0.67 -0.55 8.47 7.54 3k8sB1 GLN 437 HA 0.02 0.01 0.46 -0.75 4.36 4.09 3k8sB1 GLN 437 HB2 0.00 0.22 0.08 -0.04 2.15 2.41 3k8sB1 GLN 437 HB3 0.02 -0.08 0.10 -0.04 2.02 2.01 3k8sB1 GLN 437 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.26 3k8sB1 GLN 437 HG3 -0.03 0.55 0.15 -0.04 2.39 3.02 3k8sB1 GLN 437 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3k8sB1 GLN 437 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 3k8sB1 LYS 438 H 0.08 0.75 -0.33 -0.55 8.42 8.37 3k8sB1 LYS 438 HA 0.17 0.03 0.51 -0.75 4.32 4.28 3k8sB1 LYS 438 HB2 0.22 0.24 0.14 -0.04 1.87 2.42 3k8sB1 LYS 438 HB3 0.42 -0.11 0.06 -0.04 1.79 2.12 3k8sB1 LYS 438 HG2 0.07 0.21 0.11 -0.04 1.46 1.81 3k8sB1 LYS 438 HG3 0.27 -0.03 0.05 -0.04 1.46 1.71 3k8sB1 LYS 438 HD2 0.24 -0.07 -0.00 -0.04 1.69 1.82 3k8sB1 LYS 438 HD3 0.14 -0.04 -0.02 -0.04 1.68 1.72 3k8sB1 LYS 438 HE2 -0.02 0.05 -0.19 -0.04 2.99 2.79 3k8sB1 LYS 438 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.80 3k8sB1 MET 439 H 0.13 0.45 -0.36 -0.55 8.47 8.15 3k8sB1 MET 439 HA 0.12 0.02 0.36 -0.75 4.52 4.27 3k8sB1 MET 439 HB2 0.06 0.05 0.09 -0.04 2.15 2.32 3k8sB1 MET 439 HB3 0.05 -0.04 0.02 -0.04 2.03 2.02 3k8sB1 MET 439 HG2 0.17 0.08 0.15 -0.04 2.63 2.99 3k8sB1 MET 439 HG3 0.07 -0.02 0.08 -0.04 2.56 2.65 3k8sB1 MET 439 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 3k8sB1 THR 440 H 0.06 0.32 -0.28 -0.55 8.28 7.83 3k8sB1 THR 440 HA 0.02 0.04 0.36 -0.75 4.39 4.06 3k8sB1 THR 440 HB 0.05 0.08 0.07 -0.04 4.32 4.48 3k8sB1 THR 440 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 3k8sB1 ASP 441 H 0.10 0.25 -0.23 -0.55 8.40 7.97 3k8sB1 ASP 441 HA 0.05 0.01 0.43 -0.75 4.63 4.37 3k8sB1 ASP 441 HB2 0.33 0.23 0.17 -0.04 2.71 3.40 3k8sB1 ASP 441 HB3 0.36 -0.04 0.02 -0.04 2.70 3.00 3k8sB1 LEU 442 H -0.03 0.48 -0.13 -0.55 8.37 8.14 3k8sB1 LEU 442 HA -0.49 0.00 0.37 -0.75 4.35 3.48 3k8sB1 LEU 442 HB2 -0.03 0.13 0.20 -0.04 1.64 1.90 3k8sB1 LEU 442 HB3 -0.10 -0.04 -0.00 -0.04 1.64 1.46 3k8sB1 LEU 442 HG -0.11 0.05 -0.03 -0.04 1.64 1.51 3k8sB1 LEU 442 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.93 3k8sB1 LEU 442 HD23 -0.47 0.01 -0.03 -0.04 0.89 0.36 3k8sB1 ARG 443 H -0.02 0.73 0.01 -0.55 8.46 8.62 3k8sB1 ARG 443 HA 0.00 0.01 0.38 -0.75 4.34 3.98 3k8sB1 ARG 443 HB2 -0.00 0.07 0.13 -0.04 1.90 2.06 3k8sB1 ARG 443 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 3k8sB1 ARG 443 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 3k8sB1 ARG 443 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.49 3k8sB1 ARG 443 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 3k8sB1 ARG 443 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 3k8sB1 GLN 444 H -0.02 0.61 -0.21 -0.55 8.47 8.29 3k8sB1 GLN 444 HA -0.01 -0.02 0.44 -0.75 4.36 4.02 3k8sB1 GLN 444 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 3k8sB1 GLN 444 HB3 -0.01 0.19 0.24 -0.04 2.02 2.41 3k8sB1 GLN 444 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 3k8sB1 GLN 444 HG3 -0.02 0.05 -0.21 -0.04 2.39 2.18 3k8sB1 GLN 444 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3k8sB1 GLN 444 HE22 -0.02 0.02 -0.29 -0.04 7.69 7.37 3k8sB1 ILE 445 H -0.10 0.71 -0.01 -0.55 8.25 8.30 3k8sB1 ILE 445 HA -0.08 -0.04 0.37 -0.75 4.18 3.68 3k8sB1 ILE 445 HB -0.29 0.19 0.18 -0.04 1.89 1.93 3k8sB1 ILE 445 HG12 -0.19 -0.02 -0.10 -0.04 1.49 1.14 3k8sB1 ILE 445 HG13 -0.12 -0.11 -0.12 -0.04 1.21 0.83 3k8sB1 ILE 445 HG23 -0.42 -0.02 -0.19 -0.04 0.93 0.26 3k8sB1 ILE 445 HD13 -0.03 0.03 -0.01 -0.04 0.88 0.83 3k8sB1 VAL 446 H -0.05 0.63 -0.24 -0.55 8.24 8.03 3k8sB1 VAL 446 HA 0.11 -0.03 0.37 -0.75 4.13 3.83 3k8sB1 VAL 446 HB 0.05 0.17 0.15 -0.04 2.12 2.45 3k8sB1 VAL 446 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.93 3k8sB1 VAL 446 HG23 0.13 0.05 -0.11 -0.04 0.95 0.97 3k8sB1 THR 447 H 0.03 0.62 -0.01 -0.55 8.28 8.37 3k8sB1 THR 447 HA 0.07 0.08 0.46 -0.75 4.39 4.24 3k8sB1 THR 447 HB 0.01 0.05 0.19 -0.04 4.32 4.53 3k8sB1 THR 447 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 3k8sB1 GLU 448 H 0.02 0.70 -0.02 -0.55 8.60 8.75 3k8sB1 GLU 448 HA 0.01 -0.03 0.44 -0.75 4.29 3.96 3k8sB1 GLU 448 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.12 3k8sB1 GLU 448 HB3 -0.01 0.14 0.15 -0.04 1.99 2.23 3k8sB1 GLU 448 HG2 -0.04 0.04 -0.22 -0.04 2.34 2.08 3k8sB1 GLU 448 HG3 -0.05 -0.08 0.06 -0.04 2.34 2.23 3k8sB1 HIS 449 H 0.13 0.54 -0.27 -0.55 8.41 8.26 3k8sB1 HIS 449 HA 0.10 -0.02 0.43 -0.75 4.63 4.38 3k8sB1 HIS 449 HB2 -0.00 0.08 0.14 -0.04 3.26 3.44 3k8sB1 HIS 449 HB3 0.15 0.18 0.22 -0.04 3.20 3.71 3k8sB1 HIS 449 HD2 0.39 0.04 -0.13 -0.04 6.97 7.23 3k8sB1 HIS 449 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.66 3k8sB1 VAL 450 H 0.19 0.67 -0.02 -0.55 8.24 8.52 3k8sB1 VAL 450 HA -0.03 -0.06 0.30 -0.75 4.13 3.59 3k8sB1 VAL 450 HB 0.14 0.19 0.17 -0.04 2.12 2.58 3k8sB1 VAL 450 HG13 0.22 0.03 -0.28 -0.04 0.97 0.89 3k8sB1 VAL 450 HG23 0.13 0.09 0.08 -0.04 0.95 1.21 3k8sB1 GLN 451 H 0.06 0.45 -0.42 -0.55 8.47 8.02 3k8sB1 GLN 451 HA 0.14 -0.01 0.47 -0.75 4.36 4.20 3k8sB1 GLN 451 HB2 -0.01 0.22 0.24 -0.04 2.15 2.56 3k8sB1 GLN 451 HB3 0.02 -0.11 0.03 -0.04 2.02 1.93 3k8sB1 GLN 451 HG2 0.23 -0.07 0.03 -0.04 2.40 2.55 3k8sB1 GLN 451 HG3 0.10 0.28 0.05 -0.04 2.39 2.79 3k8sB1 GLN 451 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3k8sB1 GLN 451 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 3k8sB1 LEU 452 H -0.14 0.66 0.11 -0.55 8.37 8.45 3k8sB1 LEU 452 HA -0.29 -0.08 0.41 -0.75 4.35 3.64 3k8sB1 LEU 452 HB2 -0.39 0.22 0.24 -0.04 1.64 1.68 3k8sB1 LEU 452 HB3 -1.23 -0.09 -0.01 -0.04 1.64 0.27 3k8sB1 LEU 452 HG -0.32 -0.05 0.09 -0.04 1.64 1.32 3k8sB1 LEU 452 HD13 -0.36 0.03 -0.03 -0.04 0.93 0.53 3k8sB1 LEU 452 HD23 -0.76 -0.03 0.00 -0.04 0.89 0.06 3k8sB1 LEU 453 H -0.15 0.57 -0.39 -0.55 8.37 7.85 3k8sB1 LEU 453 HA 0.00 -0.05 0.35 -0.75 4.35 3.90 3k8sB1 LEU 453 HB2 -0.26 0.27 0.07 -0.04 1.64 1.67 3k8sB1 LEU 453 HB3 -0.30 -0.06 -0.04 -0.04 1.64 1.21 3k8sB1 LEU 453 HG -0.31 0.08 -0.08 -0.04 1.64 1.28 3k8sB1 LEU 453 HD13 -0.58 -0.02 -0.11 -0.04 0.93 0.18 3k8sB1 LEU 453 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.82 3k8sB1 GLN 454 H -0.20 0.58 -0.26 -0.55 8.47 8.03 3k8sB1 GLN 454 HA -0.22 0.03 0.45 -0.75 4.36 3.87 3k8sB1 GLN 454 HB2 -0.26 0.10 0.20 -0.04 2.15 2.16 3k8sB1 GLN 454 HB3 -0.34 -0.09 0.04 -0.04 2.02 1.60 3k8sB1 GLN 454 HG2 -0.41 0.39 0.25 -0.04 2.40 2.58 3k8sB1 GLN 454 HG3 -1.34 -0.10 0.06 -0.04 2.39 0.98 3k8sB1 GLN 454 HE21 -0.39 0.01 -0.02 -0.04 6.97 6.53 3k8sB1 GLN 454 HE22 -2.05 -0.05 -0.01 -0.04 7.69 5.53 3k8sB1 VAL 455 H -0.17 0.39 -0.05 -0.55 8.24 7.86 3k8sB1 VAL 455 HA -0.13 0.02 0.37 -0.75 4.13 3.64 3k8sB1 VAL 455 HB -0.21 0.16 0.20 -0.04 2.12 2.22 3k8sB1 VAL 455 HG13 -0.16 -0.02 -0.10 -0.04 0.97 0.65 3k8sB1 VAL 455 HG23 -0.14 0.02 0.04 -0.04 0.95 0.84 3k8sB1 ILE 456 H -0.18 0.49 -0.10 -0.55 8.25 7.91 3k8sB1 ILE 456 HA -0.19 -0.04 0.39 -0.75 4.18 3.60 3k8sB1 ILE 456 HB -0.25 -0.04 0.01 -0.04 1.89 1.58 3k8sB1 ILE 456 HG12 -0.09 0.14 0.09 -0.04 1.49 1.59 3k8sB1 ILE 456 HG13 -0.12 0.26 -0.06 -0.04 1.21 1.24 3k8sB1 ILE 456 HG23 -0.47 0.00 -0.02 -0.04 0.93 0.39 3k8sB1 ILE 456 HD13 -0.26 -0.03 -0.07 -0.04 0.88 0.47 3k8sB1 LYS 457 H -0.12 0.35 -0.57 -0.55 8.42 7.52 3k8sB1 LYS 457 HA -0.05 0.00 0.39 -0.75 4.32 3.90 3k8sB1 LYS 457 HB2 -0.10 0.14 0.16 -0.04 1.87 2.04 3k8sB1 LYS 457 HB3 -0.11 0.20 0.19 -0.04 1.79 2.02 3k8sB1 LYS 457 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.26 3k8sB1 LYS 457 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.39 3k8sB1 LYS 457 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 3k8sB1 LYS 457 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.52 3k8sB1 LYS 457 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3k8sB1 LYS 457 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3k8sB1 LYS 458 H -0.09 0.39 -0.31 -0.55 8.42 7.85 3k8sB1 LYS 458 HA -0.05 0.14 0.78 -0.75 4.32 4.44 3k8sB1 LYS 458 HB2 -0.08 0.08 0.14 -0.04 1.87 1.97 3k8sB1 LYS 458 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 3k8sB1 LYS 458 HG2 -0.09 0.12 -0.07 -0.04 1.46 1.38 3k8sB1 LYS 458 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.27 3k8sB1 LYS 458 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 3k8sB1 LYS 458 HD3 -0.05 0.10 -0.12 -0.04 1.68 1.57 3k8sB1 LYS 458 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 3k8sB1 LYS 458 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 3k8sB1 THR 459 H -0.08 0.56 0.16 -0.55 8.28 8.37 3k8sB1 THR 459 HA -0.04 0.10 0.64 -0.75 4.39 4.33 3k8sB1 THR 459 HB -0.05 -0.06 0.09 -0.04 4.32 4.25 3k8sB1 THR 459 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 3k8sB1 GLU 460 H -0.06 0.62 -0.26 -0.55 8.60 8.36 3k8sB1 GLU 460 HA -0.00 0.10 0.88 -0.75 4.29 4.51 3k8sB1 GLU 460 HB2 -0.04 0.15 0.23 -0.04 2.09 2.38 3k8sB1 GLU 460 HB3 0.02 -0.09 0.07 -0.04 1.99 1.94 3k8sB1 GLU 460 HG2 -0.09 -0.06 -0.08 -0.04 2.34 2.07 3k8sB1 GLU 460 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 3k8sB1 THR 461 H -0.01 0.22 -0.12 -0.55 8.28 7.83 3k8sB1 THR 461 HA -0.01 0.25 0.53 -0.75 4.39 4.42 3k8sB1 THR 461 HB -0.00 -0.02 0.14 -0.04 4.32 4.40 3k8sB1 THR 461 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 3k8sB1 ASP 462 H 0.01 0.06 -0.40 -0.55 8.40 7.52 3k8sB1 ASP 462 HA 0.02 0.22 0.81 -0.75 4.63 4.93 3k8sB1 ASP 462 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 3k8sB1 ASP 462 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.61 3k8sB1 MET 463 H 0.02 0.30 -0.35 -0.55 8.47 7.90 3k8sB1 MET 463 HA 0.06 0.03 0.38 -0.75 4.52 4.24 3k8sB1 MET 463 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 3k8sB1 MET 463 HB3 0.05 -0.03 -0.00 -0.04 2.03 2.01 3k8sB1 MET 463 HG2 -0.01 -0.02 -0.12 -0.04 2.63 2.45 3k8sB1 MET 463 HG3 0.20 0.07 -0.32 -0.04 2.56 2.46 3k8sB1 MET 463 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 3k8sB1 SER 464 H 0.06 0.06 -0.16 -0.55 8.46 7.87 3k8sB1 SER 464 HA 0.06 -0.05 0.33 -0.75 4.49 4.08 3k8sB1 SER 464 HB2 0.04 -0.03 -0.04 -0.04 3.95 3.88 3k8sB1 SER 464 HB3 0.04 -0.01 -0.24 -0.04 3.93 3.69 3k8sB1 LEU 465 H 0.09 0.13 0.08 -0.55 8.37 8.12 3k8sB1 LEU 465 HA 0.18 0.20 0.85 -0.75 4.35 4.82 3k8sB1 LEU 465 HB2 0.15 -0.01 0.01 -0.04 1.64 1.75 3k8sB1 LEU 465 HB3 0.21 0.03 -0.11 -0.04 1.64 1.73 3k8sB1 LEU 465 HG 0.27 0.04 -0.11 -0.04 1.64 1.80 3k8sB1 LEU 465 HD13 0.32 0.01 -0.04 -0.04 0.93 1.19 3k8sB1 LEU 465 HD23 0.16 0.02 -0.34 -0.04 0.89 0.69 3k8sB1 HIS 466 H 0.21 0.12 0.11 -0.55 8.41 8.30 3k8sB1 HIS 466 HA 0.04 0.18 0.46 -0.75 4.63 4.55 3k8sB1 HIS 466 HB2 0.03 0.11 0.11 -0.04 3.26 3.47 3k8sB1 HIS 466 HB3 -0.01 -0.15 0.12 -0.04 3.20 3.11 3k8sB1 HIS 466 HD2 0.03 0.06 0.03 -0.04 6.97 7.05 3k8sB1 HIS 466 HE1 -0.02 0.05 0.04 -0.04 7.75 7.77 3k8sB1 PRO 467 HA 0.06 0.11 0.41 -0.51 4.44 4.51 3k8sB1 PRO 467 HB2 0.06 0.00 0.07 -0.04 2.28 2.37 3k8sB1 PRO 467 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3k8sB1 PRO 467 HG2 -0.10 0.06 0.10 -0.04 2.03 2.05 3k8sB1 PRO 467 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 3k8sB1 PRO 467 HD2 -0.68 0.06 0.22 -0.04 3.68 3.24 3k8sB1 PRO 467 HD3 -0.27 0.21 0.27 -0.04 3.65 3.82 3k8sB1 LEU 468 H 0.60 0.14 -0.17 -0.55 8.37 8.39 3k8sB1 LEU 468 HA 0.01 0.10 0.38 -0.75 4.35 4.09 3k8sB1 LEU 468 HB2 -0.01 0.03 0.09 -0.04 1.64 1.70 3k8sB1 LEU 468 HB3 -0.32 -0.04 0.04 -0.04 1.64 1.28 3k8sB1 LEU 468 HG -0.15 0.01 -0.13 -0.04 1.64 1.33 3k8sB1 LEU 468 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3k8sB1 LEU 468 HD23 -0.20 0.01 0.00 -0.04 0.89 0.66 3k8sB1 LEU 469 H 0.01 0.12 -0.28 -0.55 8.37 7.67 3k8sB1 LEU 469 HA -0.32 0.08 0.49 -0.75 4.35 3.84 3k8sB1 LEU 469 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 3k8sB1 LEU 469 HB3 -0.12 0.04 -0.05 -0.04 1.64 1.47 3k8sB1 LEU 469 HG -0.16 0.04 -0.00 -0.04 1.64 1.47 3k8sB1 LEU 469 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.54 3k8sB1 LEU 469 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 3k8sB1 GLN 470 H 0.04 0.43 -0.25 -0.55 8.47 8.14 3k8sB1 GLN 470 HA 0.16 0.03 0.35 -0.75 4.36 4.15 3k8sB1 GLN 470 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 3k8sB1 GLN 470 HB3 0.06 -0.01 -0.06 -0.04 2.02 1.97 3k8sB1 GLN 470 HG2 0.12 -0.01 -0.03 -0.04 2.40 2.44 3k8sB1 GLN 470 HG3 0.12 -0.00 -0.23 -0.04 2.39 2.23 3k8sB1 GLN 470 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 3k8sB1 GLN 470 HE22 0.07 0.19 -0.07 -0.04 7.69 7.84 3k8sB1 GLU 471 H -0.03 0.41 -0.28 -0.55 8.60 8.16 3k8sB1 GLU 471 HA -0.01 0.06 0.50 -0.75 4.29 4.09 3k8sB1 GLU 471 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3k8sB1 GLU 471 HB3 -0.05 0.09 0.06 -0.04 1.99 2.06 3k8sB1 GLU 471 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 3k8sB1 GLU 471 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3k8sB1 ILE 472 H -0.18 0.25 -0.21 -0.55 8.25 7.57 3k8sB1 ILE 472 HA -0.17 0.06 0.51 -0.75 4.18 3.84 3k8sB1 ILE 472 HB -0.45 0.05 0.16 -0.04 1.89 1.61 3k8sB1 ILE 472 HG12 -0.15 0.28 0.16 -0.04 1.49 1.73 3k8sB1 ILE 472 HG13 -0.13 -0.09 0.01 -0.04 1.21 0.96 3k8sB1 ILE 472 HG23 -0.18 0.02 0.02 -0.04 0.93 0.75 3k8sB1 ILE 472 HD13 -0.10 0.00 0.00 -0.04 0.88 0.75 3k8sB1 TYR 473 H -0.19 0.50 -0.15 -0.55 8.29 7.90 3k8sB1 TYR 473 HA -0.06 0.06 0.48 -0.75 4.56 4.28 3k8sB1 TYR 473 HB2 0.02 0.07 0.01 -0.04 3.06 3.11 3k8sB1 TYR 473 HB3 0.02 -0.03 0.05 -0.04 2.98 2.97 3k8sB1 TYR 473 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 3k8sB1 TYR 473 HE2 0.31 -0.06 -0.08 -0.04 6.85 6.98 3k8sB1 LYS 474 H 0.02 0.20 -0.75 -0.55 8.42 7.33 3k8sB1 LYS 474 HA 0.06 0.01 0.32 -0.75 4.32 3.95 3k8sB1 LYS 474 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 3k8sB1 LYS 474 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.81 3k8sB1 LYS 474 HG2 0.03 -0.01 -0.25 -0.04 1.46 1.20 3k8sB1 LYS 474 HG3 0.03 -0.04 0.02 -0.04 1.46 1.42 3k8sB1 LYS 474 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 3k8sB1 LYS 474 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.58 3k8sB1 LYS 474 HE2 0.00 0.10 0.08 -0.04 2.99 3.13 3k8sB1 LYS 474 HE3 0.01 -0.05 0.02 -0.04 2.99 2.92 3k8sB1 ASP 475 H -0.00 0.18 -0.15 -0.55 8.40 7.88 3k8sB1 ASP 475 HA 0.08 0.23 1.02 -0.75 4.63 5.20 3k8sB1 ASP 475 HB2 0.10 0.02 0.02 -0.04 2.71 2.81 3k8sB1 ASP 475 HB3 0.11 0.01 0.16 -0.04 2.70 2.94 3k8sB1 LEU 476 H 0.07 0.26 -0.26 -0.55 8.37 7.89 3k8sB1 LEU 476 HA 0.13 0.10 0.47 -0.75 4.35 4.30 3k8sB1 LEU 476 HB2 0.09 0.03 0.11 -0.04 1.64 1.83 3k8sB1 LEU 476 HB3 0.09 -0.05 0.10 -0.04 1.64 1.74 3k8sB1 LEU 476 HG -0.08 -0.04 0.04 -0.04 1.64 1.52 3k8sB1 LEU 476 HD13 0.15 -0.00 0.06 -0.04 0.93 1.09 3k8sB1 LEU 476 HD23 -0.27 0.11 -0.03 -0.04 0.89 0.66 3k8sB1 TYR 477 H 0.18 0.07 -0.72 -0.55 8.29 7.27 3k8sB1 TYR 477 HA 0.02 0.23 0.70 -0.75 4.56 4.76 3k8sB1 TYR 477 HB2 0.00 0.04 -0.11 -0.04 3.06 2.96 3k8sB1 TYR 477 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 3k8sB1 TYR 477 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 3k8sB1 TYR 477 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72