============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 21 1.000 33.113 -34.868 7.124 -99.200 -91.000 PHE 25 1.000 30.127 -30.311 11.778 -99.200 -91.000 TYR 28 0.840 29.730 -27.784 18.194 -99.200 -91.000 TRP 51 1.040 27.993 -28.251 7.783 -99.200 -91.000 TRP6 51 1.020 29.487 -30.033 7.231 -99.200 -91.000 TYR 74 0.840 18.287 -28.710 5.638 -99.200 -91.000 PHE 79 1.000 21.395 -33.932 13.285 -99.200 -91.000 HIS 81 0.900 19.604 -23.444 17.473 -99.200 -91.000 HIS 101 0.900 17.201 -37.094 0.186 -99.200 -91.000 TYR 109 0.840 25.292 -38.342 8.087 -99.200 -91.000 TYR 111 0.840 24.814 -35.461 17.635 -99.200 -91.000 TYR 120 0.840 4.558 -38.807 4.705 -99.200 -91.000 TYR 148 0.840 18.926 -24.942 12.464 -99.200 -91.000 PHE 162 1.000 2.526 -26.923 -0.625 -99.200 -91.000 TRP 186 1.040 18.737 -15.008 -5.216 -99.200 -91.000 TRP6 186 1.020 17.694 -15.260 -3.105 -99.200 -91.000 TYR 197 0.840 8.180 -14.928 6.335 -99.200 -91.000 TYR 205 0.840 23.944 -16.719 -5.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iuyB1 MET 212 HA 0.02 0.01 0.38 -0.75 4.52 4.17 3iuyB1 MET 212 HB2 -0.02 -0.17 0.09 -0.04 2.15 2.00 3iuyB1 MET 212 HB3 -0.02 -0.02 0.07 -0.04 2.03 2.02 3iuyB1 MET 212 HG2 -0.02 0.00 -0.35 -0.04 2.63 2.22 3iuyB1 MET 212 HG3 -0.02 0.21 -0.14 -0.04 2.56 2.58 3iuyB1 MET 212 HE3 -0.06 0.06 -0.12 -0.04 2.10 1.94 3iuyB1 THR 213 H 0.08 0.34 0.29 -0.55 8.28 8.43 3iuyB1 THR 213 HA 0.02 0.23 1.01 -0.75 4.39 4.89 3iuyB1 THR 213 HB 0.05 0.00 -0.01 -0.04 4.32 4.33 3iuyB1 THR 213 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 3iuyB1 CYS 214 H 0.02 0.24 0.19 -0.55 8.50 8.40 3iuyB1 CYS 214 HA -0.02 0.36 1.08 -0.75 4.58 5.25 3iuyB1 CYS 214 HB2 -0.02 -0.03 -0.15 -0.04 2.97 2.72 3iuyB1 CYS 214 HB3 -0.01 -0.01 0.10 -0.04 2.97 3.01 3iuyB1 ASP 215 H -0.02 0.43 0.33 -0.55 8.40 8.58 3iuyB1 ASP 215 HA 0.01 0.19 0.97 -0.75 4.63 5.05 3iuyB1 ASP 215 HB2 0.04 -0.03 -0.07 -0.04 2.71 2.61 3iuyB1 ASP 215 HB3 0.04 0.05 0.07 -0.04 2.70 2.82 3iuyB1 ASP 216 H 0.01 0.18 0.17 -0.55 8.40 8.22 3iuyB1 ASP 216 HA -0.00 0.16 1.01 -0.75 4.63 5.04 3iuyB1 ASP 216 HB2 0.01 0.10 0.12 -0.04 2.71 2.89 3iuyB1 ASP 216 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 3iuyB1 LEU 217 H 0.01 0.57 0.25 -0.55 8.37 8.65 3iuyB1 LEU 217 HA 0.04 0.11 0.58 -0.75 4.35 4.34 3iuyB1 LEU 217 HB2 0.04 0.19 -0.05 -0.04 1.64 1.78 3iuyB1 LEU 217 HB3 0.08 -0.05 0.03 -0.04 1.64 1.66 3iuyB1 LEU 217 HG 0.00 -0.01 -0.25 -0.04 1.64 1.34 3iuyB1 LEU 217 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.80 3iuyB1 LEU 217 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 3iuyB1 LYS 218 H 0.02 0.05 -0.11 -0.55 8.42 7.83 3iuyB1 LYS 218 HA 0.02 -0.07 0.46 -0.75 4.32 3.98 3iuyB1 LYS 218 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 3iuyB1 LYS 218 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 3iuyB1 LYS 218 HG2 0.02 0.22 -0.52 -0.04 1.46 1.14 3iuyB1 LYS 218 HG3 0.02 -0.10 0.02 -0.04 1.46 1.35 3iuyB1 LYS 218 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3iuyB1 LYS 218 HD3 0.01 0.16 -0.02 -0.04 1.68 1.80 3iuyB1 LYS 218 HE2 0.01 -0.06 0.00 -0.04 2.99 2.91 3iuyB1 LYS 218 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 3iuyB1 SER 219 H 0.02 0.02 0.17 -0.55 8.46 8.12 3iuyB1 SER 219 HA 0.02 0.14 0.63 -0.75 4.49 4.53 3iuyB1 SER 219 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 3iuyB1 SER 219 HB3 0.02 0.03 0.14 -0.04 3.93 4.07 3iuyB1 GLY 220 H 0.01 0.05 0.13 -0.55 8.43 8.08 3iuyB1 GLY 220 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 3iuyB1 GLY 220 HA3 0.01 0.02 0.52 -0.51 4.01 4.05 3iuyB1 GLU 221 H 0.01 0.09 0.13 -0.55 8.60 8.28 3iuyB1 GLU 221 HA 0.01 -0.05 0.19 -0.75 4.29 3.69 3iuyB1 GLU 221 HB2 0.01 -0.06 0.12 -0.04 2.09 2.11 3iuyB1 GLU 221 HB3 0.01 0.03 0.06 -0.04 1.99 2.06 3iuyB1 GLU 221 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.24 3iuyB1 GLU 221 HG3 0.01 0.18 -0.15 -0.04 2.34 2.34 3iuyB1 LYS 222 H 0.01 0.03 0.15 -0.55 8.42 8.06 3iuyB1 LYS 222 HA 0.01 0.15 0.56 -0.75 4.32 4.28 3iuyB1 LYS 222 HB2 0.01 -0.09 0.08 -0.04 1.87 1.83 3iuyB1 LYS 222 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 3iuyB1 LYS 222 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 3iuyB1 LYS 222 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 3iuyB1 LYS 222 HD2 0.02 0.02 0.06 -0.04 1.69 1.74 3iuyB1 LYS 222 HD3 0.02 0.07 -0.16 -0.04 1.68 1.56 3iuyB1 LYS 222 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3iuyB1 LYS 222 HE3 0.02 -0.15 0.02 -0.04 2.99 2.84 3iuyB1 ARG 223 H 0.01 0.14 0.14 -0.55 8.46 8.20 3iuyB1 ARG 223 HA 0.01 0.08 0.70 -0.75 4.34 4.38 3iuyB1 ARG 223 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 3iuyB1 ARG 223 HB3 0.01 0.09 0.04 -0.04 1.80 1.89 3iuyB1 ARG 223 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 3iuyB1 ARG 223 HG3 0.01 0.02 -0.11 -0.04 1.67 1.56 3iuyB1 ARG 223 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 3iuyB1 ARG 223 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3iuyB1 LEU 224 H 0.01 0.09 0.10 -0.55 8.37 8.02 3iuyB1 LEU 224 HA 0.01 0.01 0.49 -0.75 4.35 4.10 3iuyB1 LEU 224 HB2 0.01 -0.00 0.01 -0.04 1.64 1.61 3iuyB1 LEU 224 HB3 0.01 0.07 -0.04 -0.04 1.64 1.63 3iuyB1 LEU 224 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 3iuyB1 LEU 224 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 3iuyB1 LEU 224 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 3iuyB1 ILE 225 H 0.00 0.06 0.13 -0.55 8.25 7.90 3iuyB1 ILE 225 HA 0.00 0.11 0.46 -0.75 4.18 4.00 3iuyB1 ILE 225 HB -0.00 -0.08 0.14 -0.04 1.89 1.91 3iuyB1 ILE 225 HG12 0.00 -0.07 0.10 -0.04 1.49 1.47 3iuyB1 ILE 225 HG13 -0.00 0.12 0.00 -0.04 1.21 1.29 3iuyB1 ILE 225 HG23 -0.01 0.06 -0.13 -0.04 0.93 0.81 3iuyB1 ILE 225 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 3iuyB1 PRO 226 HA 0.01 -0.04 0.27 -0.51 4.44 4.18 3iuyB1 PRO 226 HB2 0.02 0.00 -0.16 -0.04 2.28 2.10 3iuyB1 PRO 226 HB3 0.03 0.04 -0.05 -0.04 2.02 1.99 3iuyB1 PRO 226 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 3iuyB1 PRO 226 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 3iuyB1 PRO 226 HD2 0.01 0.04 0.12 -0.04 3.68 3.81 3iuyB1 PRO 226 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 3iuyB1 LYS 227 H 0.01 0.04 0.10 -0.55 8.42 8.01 3iuyB1 LYS 227 HA -0.00 0.13 0.36 -0.75 4.32 4.05 3iuyB1 LYS 227 HB2 0.00 -0.05 0.10 -0.04 1.87 1.89 3iuyB1 LYS 227 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 3iuyB1 PRO 228 HA -0.01 0.33 0.44 -0.51 4.44 4.69 3iuyB1 PRO 228 HB2 -0.02 -0.09 -0.03 -0.04 2.28 2.10 3iuyB1 PRO 228 HB3 -0.04 -0.02 -0.18 -0.04 2.02 1.74 3iuyB1 PRO 228 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 3iuyB1 PRO 228 HG3 -0.02 0.07 0.00 -0.04 2.03 2.04 3iuyB1 PRO 228 HD2 -0.01 0.00 0.19 -0.04 3.68 3.82 3iuyB1 PRO 228 HD3 -0.01 0.28 0.20 -0.04 3.65 4.08 3iuyB1 THR 229 H 0.02 0.66 0.25 -0.55 8.28 8.66 3iuyB1 THR 229 HA 0.01 0.07 0.79 -0.75 4.39 4.49 3iuyB1 THR 229 HB 0.02 -0.15 -0.04 -0.04 4.32 4.12 3iuyB1 THR 229 HG23 0.01 0.07 -0.08 -0.04 1.22 1.17 3iuyB1 CYS 230 H -0.02 0.23 0.00 -0.55 8.50 8.17 3iuyB1 CYS 230 HA -0.06 0.16 0.44 -0.75 4.58 4.37 3iuyB1 CYS 230 HB2 -0.04 -0.01 0.04 -0.04 2.97 2.92 3iuyB1 CYS 230 HB3 -0.05 0.00 0.10 -0.04 2.97 2.98 3iuyB1 ARG 231 H -0.02 0.11 -0.18 -0.55 8.46 7.81 3iuyB1 ARG 231 HA -0.22 0.24 0.72 -0.75 4.34 4.32 3iuyB1 ARG 231 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 3iuyB1 ARG 231 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 3iuyB1 ARG 231 HG2 -0.08 0.13 0.02 -0.04 1.67 1.70 3iuyB1 ARG 231 HG3 -0.05 -0.06 -0.44 -0.04 1.67 1.08 3iuyB1 ARG 231 HD2 -0.02 0.00 0.00 -0.04 3.22 3.17 3iuyB1 ARG 231 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.17 3iuyB1 PHE 232 H -0.39 0.30 0.10 -0.55 8.34 7.80 3iuyB1 PHE 232 HA 0.12 0.10 0.27 -0.75 4.62 4.35 3iuyB1 PHE 232 HB2 0.11 0.04 -0.03 -0.04 3.15 3.23 3iuyB1 PHE 232 HB3 0.20 0.02 -0.03 -0.04 3.06 3.20 3iuyB1 PHE 232 HD2 0.27 0.02 -0.09 -0.04 7.28 7.44 3iuyB1 PHE 232 HE2 0.34 0.09 -0.48 -0.04 7.38 7.28 3iuyB1 PHE 232 HZ 0.18 -0.05 -0.52 -0.04 7.32 6.88 3iuyB1 LYS 233 H 0.12 0.08 -0.32 -0.55 8.42 7.74 3iuyB1 LYS 233 HA 0.10 0.09 0.33 -0.75 4.32 4.08 3iuyB1 LYS 233 HB2 0.06 -0.02 0.06 -0.04 1.87 1.92 3iuyB1 LYS 233 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 3iuyB1 ASP 234 H 0.02 0.13 -0.23 -0.55 8.40 7.77 3iuyB1 ASP 234 HA 0.00 0.06 0.28 -0.75 4.63 4.22 3iuyB1 ASP 234 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 3iuyB1 ASP 234 HB3 -0.00 0.09 0.02 -0.04 2.70 2.77 3iuyB1 ALA 235 H -0.06 0.22 -0.21 -0.55 8.40 7.81 3iuyB1 ALA 235 HA -0.14 0.15 0.56 -0.75 4.34 4.15 3iuyB1 ALA 235 HB3 -0.55 -0.00 0.01 -0.04 1.41 0.83 3iuyB1 PHE 236 H -0.02 0.51 -0.06 -0.55 8.34 8.22 3iuyB1 PHE 236 HA 0.16 0.21 0.76 -0.75 4.62 4.99 3iuyB1 PHE 236 HB2 -0.05 0.05 -0.01 -0.04 3.15 3.10 3iuyB1 PHE 236 HB3 -0.02 -0.02 0.10 -0.04 3.06 3.08 3iuyB1 PHE 236 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 3iuyB1 PHE 236 HE2 -1.15 -0.00 -0.14 -0.04 7.38 6.04 3iuyB1 PHE 236 HZ -2.51 -0.00 -0.11 -0.04 7.32 4.66 3iuyB1 GLN 237 H 0.06 0.42 -0.07 -0.55 8.47 8.33 3iuyB1 GLN 237 HA 0.04 -0.02 0.48 -0.75 4.36 4.11 3iuyB1 GLN 238 H -0.07 0.17 -0.32 -0.55 8.47 7.70 3iuyB1 GLN 238 HA -0.23 0.05 0.36 -0.75 4.36 3.78 3iuyB1 GLN 238 HB2 -0.24 -0.01 0.05 -0.04 2.15 1.90 3iuyB1 GLN 238 HB3 -0.72 0.06 -0.02 -0.04 2.02 1.29 3iuyB1 GLN 238 HG2 -1.11 0.01 0.02 -0.04 2.40 1.27 3iuyB1 GLN 238 HG3 -0.35 -0.03 0.11 -0.04 2.39 2.08 3iuyB1 GLN 238 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 3iuyB1 GLN 238 HE22 -0.12 -0.02 0.02 -0.04 7.69 7.53 3iuyB1 TYR 239 H 0.03 0.60 -0.72 -0.55 8.29 7.64 3iuyB1 TYR 239 HA -0.01 0.19 0.89 -0.75 4.56 4.87 3iuyB1 TYR 239 HB2 -0.04 -0.07 0.17 -0.04 3.06 3.08 3iuyB1 TYR 239 HB3 -0.03 -0.06 0.06 -0.04 2.98 2.91 3iuyB1 TYR 239 HD2 0.11 -0.01 -0.03 -0.04 7.15 7.17 3iuyB1 TYR 239 HE2 0.06 0.07 -0.04 -0.04 6.85 6.90 3iuyB1 PRO 240 HA -0.02 0.06 0.42 -0.51 4.44 4.39 3iuyB1 PRO 240 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 3iuyB1 PRO 240 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 3iuyB1 PRO 240 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 3iuyB1 PRO 240 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3iuyB1 PRO 240 HD2 0.02 0.14 0.22 -0.04 3.68 4.02 3iuyB1 PRO 240 HD3 -0.03 0.28 -0.02 -0.04 3.65 3.84 3iuyB1 ASP 241 H -0.03 0.19 -0.13 -0.55 8.40 7.88 3iuyB1 ASP 241 HA -0.15 0.08 0.49 -0.75 4.63 4.29 3iuyB1 LEU 242 H -0.31 0.21 -0.26 -0.55 8.37 7.47 3iuyB1 LEU 242 HA -0.84 0.14 0.53 -0.75 4.35 3.43 3iuyB1 LEU 242 HB2 -0.48 0.02 0.01 -0.04 1.64 1.15 3iuyB1 LEU 242 HB3 -0.40 0.15 0.08 -0.04 1.64 1.43 3iuyB1 LEU 242 HG -0.80 -0.05 -0.25 -0.04 1.64 0.51 3iuyB1 LEU 242 HD13 -0.21 -0.02 0.01 -0.04 0.93 0.67 3iuyB1 LEU 242 HD23 -1.25 0.01 -0.08 -0.04 0.89 -0.47 3iuyB1 LEU 243 H -0.14 0.46 0.01 -0.55 8.37 8.15 3iuyB1 LEU 243 HA -0.11 -0.02 0.52 -0.75 4.35 3.99 3iuyB1 LEU 243 HB2 -0.03 0.08 0.12 -0.04 1.64 1.78 3iuyB1 LEU 243 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.49 3iuyB1 LEU 243 HG 0.12 0.03 -0.14 -0.04 1.64 1.60 3iuyB1 LEU 243 HD13 0.06 0.02 -0.15 -0.04 0.93 0.81 3iuyB1 LEU 243 HD23 0.12 -0.04 -0.16 -0.04 0.89 0.77 3iuyB1 LYS 244 H -0.14 0.54 -0.31 -0.55 8.42 7.95 3iuyB1 SER 245 H -0.22 0.21 -0.48 -0.55 8.46 7.42 3iuyB1 SER 245 HA -0.09 0.08 0.57 -0.75 4.49 4.30 3iuyB1 SER 245 HB2 -0.23 -0.01 0.10 -0.04 3.95 3.76 3iuyB1 SER 245 HB3 -0.23 0.04 0.21 -0.04 3.93 3.91 3iuyB1 ILE 246 H -0.15 0.58 0.07 -0.55 8.25 8.19 3iuyB1 ILE 246 HA 0.09 0.02 0.44 -0.75 4.18 3.97 3iuyB1 ILE 246 HB -0.25 0.03 0.16 -0.04 1.89 1.78 3iuyB1 ILE 246 HG12 -0.36 -0.06 -0.02 -0.04 1.49 1.00 3iuyB1 ILE 246 HG13 -0.29 0.16 0.03 -0.04 1.21 1.07 3iuyB1 ILE 246 HG23 -0.85 -0.02 -0.20 -0.04 0.93 -0.18 3iuyB1 ILE 246 HD13 -0.56 -0.03 -0.11 -0.04 0.88 0.14 3iuyB1 ILE 247 H -0.07 0.51 -0.05 -0.55 8.25 8.09 3iuyB1 ILE 247 HA 0.03 0.01 0.34 -0.75 4.18 3.81 3iuyB1 ILE 247 HB -0.02 0.13 0.10 -0.04 1.89 2.06 3iuyB1 ILE 247 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3iuyB1 ARG 248 H -0.04 0.34 -0.41 -0.55 8.46 7.80 3iuyB1 ARG 248 HA -0.03 -0.05 0.46 -0.75 4.34 3.96 3iuyB1 ARG 248 HB2 -0.05 0.03 0.19 -0.04 1.90 2.02 3iuyB1 ARG 248 HB3 -0.06 0.22 0.21 -0.04 1.80 2.13 3iuyB1 VAL 249 H -0.06 0.44 -0.17 -0.55 8.24 7.90 3iuyB1 VAL 249 HA -0.09 0.01 0.45 -0.75 4.13 3.74 3iuyB1 VAL 249 HB -0.06 0.05 0.18 -0.04 2.12 2.25 3iuyB1 VAL 249 HG13 -0.20 -0.07 -0.06 -0.04 0.97 0.60 3iuyB1 VAL 249 HG23 -0.51 0.03 0.04 -0.04 0.95 0.47 3iuyB1 GLY 250 H 0.02 0.44 -0.09 -0.55 8.43 8.25 3iuyB1 GLY 250 HA2 0.05 0.08 0.24 -0.51 4.01 3.87 3iuyB1 GLY 250 HA3 0.03 0.07 0.37 -0.51 4.01 3.97 3iuyB1 ILE 251 H 0.12 0.10 -0.16 -0.55 8.25 7.76 3iuyB1 ILE 251 HA 0.16 0.05 0.63 -0.75 4.18 4.27 3iuyB1 ILE 251 HB 0.33 -0.07 -0.03 -0.04 1.89 2.08 3iuyB1 ILE 251 HG12 0.14 0.09 -0.01 -0.04 1.49 1.67 3iuyB1 ILE 251 HG13 0.05 -0.01 -0.23 -0.04 1.21 0.98 3iuyB1 ILE 251 HG23 0.20 0.01 -0.04 -0.04 0.93 1.06 3iuyB1 ILE 251 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 3iuyB1 LEU 252 H 0.20 0.04 0.13 -0.55 8.37 8.19 3iuyB1 LEU 252 HA 0.22 0.22 0.67 -0.75 4.35 4.70 3iuyB1 LEU 252 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 3iuyB1 LEU 252 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 3iuyB1 LYS 253 H 0.11 0.10 0.09 -0.55 8.42 8.17 3iuyB1 LYS 253 HA -0.42 0.19 0.85 -0.75 4.32 4.18 3iuyB1 LYS 253 HB2 -0.06 -0.04 -0.19 -0.04 1.87 1.54 3iuyB1 LYS 253 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 3iuyB1 LYS 253 HG2 -0.11 0.23 -0.07 -0.04 1.46 1.47 3iuyB1 LYS 253 HG3 -0.13 0.07 0.10 -0.04 1.46 1.46 3iuyB1 LYS 253 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.53 3iuyB1 LYS 253 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 3iuyB1 LYS 253 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.84 3iuyB1 LYS 253 HE3 -0.06 0.05 0.01 -0.04 2.99 2.95 3iuyB1 PRO 254 HA 0.09 -0.05 0.47 -0.51 4.44 4.44 3iuyB1 PRO 254 HB2 -0.13 0.09 -0.11 -0.04 2.28 2.08 3iuyB1 PRO 254 HB3 -0.15 0.01 -0.12 -0.04 2.02 1.72 3iuyB1 PRO 254 HG2 -0.08 0.06 -0.50 -0.04 2.03 1.47 3iuyB1 PRO 254 HG3 0.11 -0.02 -0.21 -0.04 2.03 1.87 3iuyB1 PRO 254 HD2 -0.34 0.39 0.17 -0.04 3.68 3.86 3iuyB1 PRO 254 HD3 -1.29 0.02 0.09 -0.04 3.65 2.43 3iuyB1 THR 255 H -0.12 0.02 0.14 -0.55 8.28 7.77 3iuyB1 THR 255 HA -0.07 0.20 0.52 -0.75 4.39 4.28 3iuyB1 THR 255 HB -0.08 0.05 0.15 -0.04 4.32 4.40 3iuyB1 THR 255 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3iuyB1 PRO 256 HA -0.09 0.14 0.42 -0.51 4.44 4.39 3iuyB1 PRO 256 HB2 -0.07 -0.09 0.13 -0.04 2.28 2.21 3iuyB1 PRO 256 HB3 -0.06 0.12 0.08 -0.04 2.02 2.13 3iuyB1 PRO 256 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 3iuyB1 PRO 256 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 3iuyB1 PRO 256 HD2 -0.06 0.06 0.24 -0.04 3.68 3.88 3iuyB1 PRO 256 HD3 -0.06 0.19 0.20 -0.04 3.65 3.95 3iuyB1 ILE 257 H -0.12 0.14 -0.11 -0.55 8.25 7.62 3iuyB1 ILE 257 HA -0.13 0.14 0.29 -0.75 4.18 3.73 3iuyB1 ILE 257 HB -0.13 0.03 -0.07 -0.04 1.89 1.69 3iuyB1 ILE 257 HG12 -0.09 -0.10 -0.18 -0.04 1.49 1.08 3iuyB1 ILE 257 HG13 -0.15 0.03 -0.05 -0.04 1.21 1.00 3iuyB1 ILE 257 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 3iuyB1 ILE 257 HD13 -0.17 0.01 -0.51 -0.04 0.88 0.17 3iuyB1 GLN 258 H -0.33 0.08 -0.33 -0.55 8.47 7.35 3iuyB1 GLN 258 HA -0.89 0.01 0.36 -0.75 4.36 3.09 3iuyB1 GLN 258 HB2 -0.66 0.02 0.07 -0.04 2.15 1.54 3iuyB1 GLN 258 HB3 -2.30 0.06 -0.05 -0.04 2.02 -0.31 3iuyB1 GLN 258 HG2 -0.70 0.01 -0.13 -0.04 2.40 1.54 3iuyB1 GLN 258 HG3 -0.41 -0.02 -0.02 -0.04 2.39 1.91 3iuyB1 GLN 258 HE21 0.02 -0.01 0.03 -0.04 6.97 6.98 3iuyB1 GLN 258 HE22 -0.08 0.13 0.10 -0.04 7.69 7.80 3iuyB1 SER 259 H -0.31 0.54 -0.35 -0.55 8.46 7.79 3iuyB1 SER 259 HA -0.11 0.17 0.35 -0.75 4.49 4.14 3iuyB1 SER 259 HB2 -0.07 -0.11 -0.36 -0.04 3.95 3.37 3iuyB1 SER 259 HB3 -0.14 0.06 -0.12 -0.04 3.93 3.69 3iuyB1 GLN 260 H -0.16 0.29 -0.27 -0.55 8.47 7.78 3iuyB1 GLN 260 HA -0.04 0.16 0.68 -0.75 4.36 4.41 3iuyB1 GLN 260 HB2 -0.06 -0.01 -0.04 -0.04 2.15 2.00 3iuyB1 GLN 260 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 3iuyB1 GLN 260 HG2 -0.05 -0.04 -0.12 -0.04 2.40 2.15 3iuyB1 GLN 260 HG3 -0.05 -0.01 -0.26 -0.04 2.39 2.03 3iuyB1 GLN 260 HE21 -0.01 0.46 -0.10 -0.04 6.97 7.28 3iuyB1 GLN 260 HE22 -0.01 -0.11 0.04 -0.04 7.69 7.56 3iuyB1 ALA 261 H -0.17 0.70 0.07 -0.55 8.40 8.45 3iuyB1 ALA 261 HA -0.02 0.03 0.33 -0.75 4.34 3.92 3iuyB1 ALA 261 HB3 -0.12 -0.04 -0.02 -0.04 1.41 1.19 3iuyB1 TRP 262 H -0.06 0.42 -0.07 -0.55 7.97 7.72 3iuyB1 TRP 262 HA 0.04 0.03 0.41 -0.75 4.62 4.35 3iuyB1 TRP 262 HB2 -0.08 0.17 0.12 -0.04 3.23 3.40 3iuyB1 TRP 262 HB3 -0.13 -0.03 -0.04 -0.04 3.23 2.99 3iuyB1 TRP 262 HD1 0.09 0.15 0.04 -0.04 7.22 7.46 3iuyB1 TRP 262 HE1 0.04 0.33 -0.01 -0.04 10.20 10.52 3iuyB1 TRP 262 HE3 -0.16 0.09 -0.09 -0.04 7.59 7.38 3iuyB1 TRP 262 HZ2 0.07 -0.07 -0.14 -0.04 7.44 7.26 3iuyB1 TRP 262 HZ3 0.29 -0.04 -0.17 -0.04 7.13 7.17 3iuyB1 TRP 262 HH2 0.49 -0.05 -0.11 -0.04 7.19 7.48 3iuyB1 PRO 263 HA 0.09 0.04 0.34 -0.51 4.44 4.41 3iuyB1 PRO 263 HB2 0.04 -0.02 -0.11 -0.04 2.28 2.16 3iuyB1 PRO 263 HB3 0.05 -0.01 0.04 -0.04 2.02 2.06 3iuyB1 PRO 263 HG2 0.04 0.15 -0.12 -0.04 2.03 2.05 3iuyB1 PRO 263 HG3 0.04 0.12 0.05 -0.04 2.03 2.19 3iuyB1 PRO 263 HD2 0.09 -0.02 -0.62 -0.04 3.68 3.09 3iuyB1 PRO 263 HD3 0.16 0.03 0.05 -0.04 3.65 3.86 3iuyB1 ILE 264 H 0.07 0.30 -0.38 -0.55 8.25 7.68 3iuyB1 ILE 264 HA 0.05 0.02 0.47 -0.75 4.18 3.97 3iuyB1 ILE 264 HB 0.03 0.08 0.14 -0.04 1.89 2.10 3iuyB1 ILE 264 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 3iuyB1 ILE 264 HG13 0.02 0.10 0.01 -0.04 1.21 1.29 3iuyB1 ILE 264 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.77 3iuyB1 ILE 264 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 3iuyB1 ILE 265 H 0.12 0.59 0.03 -0.55 8.25 8.45 3iuyB1 ILE 265 HA 0.10 0.16 0.34 -0.75 4.18 4.02 3iuyB1 ILE 265 HB 0.22 0.05 0.13 -0.04 1.89 2.25 3iuyB1 ILE 265 HG12 0.08 0.00 -0.01 -0.04 1.49 1.53 3iuyB1 ILE 265 HG13 0.09 0.03 0.06 -0.04 1.21 1.35 3iuyB1 ILE 265 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 3iuyB1 ILE 265 HD13 0.17 -0.04 -0.11 -0.04 0.88 0.86 3iuyB1 LEU 266 H 0.15 0.69 -0.03 -0.55 8.37 8.63 3iuyB1 LEU 266 HA 0.13 0.01 0.49 -0.75 4.35 4.23 3iuyB1 LEU 266 HB2 0.12 0.08 0.03 -0.04 1.64 1.83 3iuyB1 LEU 266 HB3 0.15 -0.05 0.06 -0.04 1.64 1.76 3iuyB1 LEU 266 HG 0.15 0.11 0.06 -0.04 1.64 1.92 3iuyB1 LEU 266 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 3iuyB1 LEU 266 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 3iuyB1 GLN 267 H 0.09 0.42 -0.50 -0.55 8.47 7.94 3iuyB1 GLN 267 HA 0.08 0.05 0.73 -0.75 4.36 4.46 3iuyB1 GLN 267 HB2 0.06 0.23 0.21 -0.04 2.15 2.61 3iuyB1 GLN 267 HB3 0.05 -0.10 0.15 -0.04 2.02 2.07 3iuyB1 GLN 267 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 3iuyB1 GLN 267 HG3 0.06 0.20 0.07 -0.04 2.39 2.67 3iuyB1 GLN 267 HE21 0.03 -0.08 -0.00 -0.04 6.97 6.87 3iuyB1 GLN 267 HE22 0.04 0.02 -0.03 -0.04 7.69 7.69 3iuyB1 GLY 268 H 0.11 0.52 -0.34 -0.55 8.43 8.16 3iuyB1 GLY 268 HA2 0.12 0.03 0.28 -0.51 4.01 3.92 3iuyB1 GLY 268 HA3 0.09 0.03 0.51 -0.51 4.01 4.13 3iuyB1 ILE 269 H 0.06 0.27 -0.03 -0.55 8.25 8.00 3iuyB1 ILE 269 HA 0.03 0.14 0.76 -0.75 4.18 4.35 3iuyB1 ILE 269 HB 0.03 0.04 0.02 -0.04 1.89 1.95 3iuyB1 ILE 269 HG12 0.03 0.00 -0.02 -0.04 1.49 1.46 3iuyB1 ILE 269 HG13 0.04 0.05 -0.28 -0.04 1.21 0.98 3iuyB1 ILE 269 HG23 0.01 0.06 -0.02 -0.04 0.93 0.94 3iuyB1 ILE 269 HD13 0.03 -0.01 0.01 -0.04 0.88 0.86 3iuyB1 ASP 270 H 0.01 0.24 0.21 -0.55 8.40 8.31 3iuyB1 ASP 270 HA -0.04 0.13 0.59 -0.75 4.63 4.56 3iuyB1 ASP 270 HB2 -0.00 0.27 0.10 -0.04 2.71 3.03 3iuyB1 ASP 270 HB3 -0.02 -0.08 0.07 -0.04 2.70 2.63 3iuyB1 LEU 271 H -0.05 0.41 0.42 -0.55 8.37 8.61 3iuyB1 LEU 271 HA -0.06 0.23 1.07 -0.75 4.35 4.83 3iuyB1 LEU 271 HB2 -0.01 0.15 -0.22 -0.04 1.64 1.51 3iuyB1 LEU 271 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.58 3iuyB1 LEU 271 HG -0.08 -0.11 -0.53 -0.04 1.64 0.87 3iuyB1 LEU 271 HD13 -0.09 0.05 -0.22 -0.04 0.93 0.63 3iuyB1 LEU 271 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 3iuyB1 ILE 272 H -0.14 0.74 0.36 -0.55 8.25 8.66 3iuyB1 ILE 272 HA -0.11 0.22 1.02 -0.75 4.18 4.55 3iuyB1 ILE 272 HB -0.46 -0.04 0.17 -0.04 1.89 1.52 3iuyB1 ILE 272 HG12 0.04 -0.05 -0.06 -0.04 1.49 1.38 3iuyB1 ILE 272 HG13 -0.06 0.00 -0.12 -0.04 1.21 0.99 3iuyB1 ILE 272 HG23 -0.56 -0.03 -0.20 -0.04 0.93 0.09 3iuyB1 ILE 272 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 3iuyB1 VAL 273 H -0.11 0.81 0.44 -0.55 8.24 8.82 3iuyB1 VAL 273 HA -0.20 0.21 1.02 -0.75 4.13 4.41 3iuyB1 VAL 273 HB -0.03 -0.14 0.16 -0.04 2.12 2.08 3iuyB1 VAL 273 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.69 3iuyB1 VAL 273 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.72 3iuyB1 VAL 274 H -0.29 0.87 0.30 -0.55 8.24 8.57 3iuyB1 VAL 274 HA -0.06 0.30 1.05 -0.75 4.13 4.66 3iuyB1 VAL 274 HB -0.23 -0.02 0.24 -0.04 2.12 2.07 3iuyB1 VAL 274 HG13 0.12 -0.02 -0.27 -0.04 0.97 0.76 3iuyB1 VAL 274 HG23 -0.51 0.00 -0.22 -0.04 0.95 0.17 3iuyB1 ALA 275 H 0.00 0.68 0.33 -0.55 8.40 8.86 3iuyB1 ALA 275 HA 0.01 0.09 0.70 -0.75 4.34 4.38 3iuyB1 ALA 275 HB3 -0.02 0.02 -0.18 -0.04 1.41 1.18 3iuyB1 GLN 276 H 0.01 0.23 0.20 -0.55 8.47 8.36 3iuyB1 GLN 276 HA 0.03 0.08 0.88 -0.75 4.36 4.60 3iuyB1 GLN 276 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 3iuyB1 GLN 276 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 3iuyB1 GLN 276 HG2 0.02 -0.04 0.09 -0.04 2.40 2.43 3iuyB1 GLN 276 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.31 3iuyB1 GLN 276 HE21 0.02 0.05 0.01 -0.04 6.97 7.00 3iuyB1 GLN 276 HE22 0.02 -0.03 0.03 -0.04 7.69 7.66 3iuyB1 THR 277 H 0.02 0.12 0.14 -0.55 8.28 8.01 3iuyB1 THR 277 HA 0.03 -0.12 0.49 -0.75 4.39 4.04 3iuyB1 THR 277 HB -0.01 -0.00 0.15 -0.04 4.32 4.41 3iuyB1 THR 277 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 3iuyB1 GLY 278 H 0.03 0.01 0.20 -0.55 8.43 8.13 3iuyB1 GLY 278 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 3iuyB1 GLY 278 HA3 0.01 0.29 0.89 -0.51 4.01 4.69 3iuyB1 THR 279 H 0.01 0.19 0.01 -0.55 8.28 7.95 3iuyB1 THR 279 HA -0.02 0.28 0.76 -0.75 4.39 4.65 3iuyB1 THR 279 HB -0.04 -0.04 0.09 -0.04 4.32 4.28 3iuyB1 THR 279 HG23 -0.01 0.05 0.02 -0.04 1.22 1.24 3iuyB1 GLY 280 H 0.01 -0.05 -0.06 -0.55 8.43 7.78 3iuyB1 GLY 280 HA2 -0.01 0.02 0.27 -0.51 4.01 3.79 3iuyB1 GLY 280 HA3 -0.05 0.21 0.52 -0.51 4.01 4.18 3iuyB1 LYS 281 H -0.02 0.01 -0.15 -0.55 8.42 7.70 3iuyB1 LYS 281 HA -0.08 0.18 0.28 -0.75 4.32 3.94 3iuyB1 LYS 281 HB2 0.04 0.11 -0.08 -0.04 1.87 1.90 3iuyB1 LYS 281 HB3 -0.01 0.04 -0.14 -0.04 1.79 1.63 3iuyB1 LYS 281 HG2 0.04 -0.18 -0.10 -0.04 1.46 1.18 3iuyB1 LYS 281 HG3 0.10 0.06 -0.24 -0.04 1.46 1.33 3iuyB1 LYS 281 HD2 0.06 0.06 -0.17 -0.04 1.69 1.61 3iuyB1 LYS 281 HD3 0.03 0.03 -0.53 -0.04 1.68 1.17 3iuyB1 LYS 281 HE2 0.05 0.05 -0.06 -0.04 2.99 2.99 3iuyB1 LYS 281 HE3 0.06 -0.12 -0.15 -0.04 2.99 2.74 3iuyB1 THR 282 H -0.06 -0.01 -0.24 -0.55 8.28 7.43 3iuyB1 THR 282 HA -0.69 0.13 0.33 -0.75 4.39 3.41 3iuyB1 THR 282 HB -0.14 0.02 -0.02 -0.04 4.32 4.14 3iuyB1 THR 282 HG23 -0.15 0.04 -0.09 -0.04 1.22 0.97 3iuyB1 LEU 283 H -0.14 0.08 -0.18 -0.55 8.37 7.58 3iuyB1 LEU 283 HA -0.17 0.07 0.48 -0.75 4.35 3.98 3iuyB1 LEU 283 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 3iuyB1 LEU 283 HB3 0.16 0.06 0.01 -0.04 1.64 1.83 3iuyB1 LEU 283 HG -0.09 -0.11 -0.01 -0.04 1.64 1.39 3iuyB1 LEU 283 HD13 -0.24 0.02 -0.04 -0.04 0.93 0.64 3iuyB1 LEU 283 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.49 3iuyB1 SER 284 H -0.15 0.14 -0.56 -0.55 8.46 7.33 3iuyB1 SER 284 HA -0.13 0.08 0.31 -0.75 4.49 4.00 3iuyB1 SER 284 HB2 -0.25 0.02 -0.08 -0.04 3.95 3.61 3iuyB1 SER 284 HB3 -0.27 -0.04 -0.08 -0.04 3.93 3.50 3iuyB1 TYR 285 H -0.31 0.22 -0.35 -0.55 8.29 7.29 3iuyB1 TYR 285 HA 0.17 0.27 0.85 -0.75 4.56 5.09 3iuyB1 TYR 285 HB2 0.11 0.04 -0.04 -0.04 3.06 3.13 3iuyB1 TYR 285 HB3 0.04 -0.03 -0.10 -0.04 2.98 2.85 3iuyB1 TYR 285 HD2 0.03 0.02 -0.30 -0.04 7.15 6.86 3iuyB1 TYR 285 HE2 0.02 -0.09 -0.14 -0.04 6.85 6.59 3iuyB1 LEU 286 H -0.39 0.40 0.02 -0.55 8.37 7.86 3iuyB1 LEU 286 HA -0.16 0.08 0.31 -0.75 4.35 3.82 3iuyB1 LEU 286 HB2 -0.32 -0.06 0.04 -0.04 1.64 1.25 3iuyB1 LEU 286 HB3 -0.63 0.03 -0.15 -0.04 1.64 0.85 3iuyB1 LEU 286 HG -0.32 0.02 -0.07 -0.04 1.64 1.24 3iuyB1 LEU 286 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.66 3iuyB1 LEU 286 HD23 0.09 0.00 -0.12 -0.04 0.89 0.82 3iuyB1 MET 287 H -0.12 0.40 -0.11 -0.55 8.47 8.08 3iuyB1 MET 287 HA -0.56 0.05 0.37 -0.75 4.52 3.62 3iuyB1 MET 287 HB2 -0.12 0.16 0.08 -0.04 2.15 2.22 3iuyB1 MET 287 HB3 -0.72 0.00 -0.05 -0.04 2.03 1.22 3iuyB1 MET 287 HG2 -0.21 0.03 -0.04 -0.04 2.63 2.38 3iuyB1 MET 287 HG3 -0.21 -0.08 -0.06 -0.04 2.56 2.17 3iuyB1 PRO 288 HA -0.13 0.04 0.45 -0.51 4.44 4.29 3iuyB1 PRO 288 HB2 0.14 0.10 -0.16 -0.04 2.28 2.31 3iuyB1 PRO 288 HB3 0.10 0.05 -0.04 -0.04 2.02 2.09 3iuyB1 PRO 288 HG2 0.39 0.18 0.01 -0.04 2.03 2.57 3iuyB1 PRO 288 HG3 0.19 -0.02 -0.00 -0.04 2.03 2.17 3iuyB1 PRO 288 HD2 0.13 0.10 -0.52 -0.04 3.68 3.36 3iuyB1 PRO 288 HD3 0.18 0.07 -0.05 -0.04 3.65 3.81 3iuyB1 GLY 289 H -0.34 0.29 -0.58 -0.55 8.43 7.25 3iuyB1 GLY 289 HA2 -1.47 0.06 0.45 -0.51 4.01 2.54 3iuyB1 GLY 289 HA3 -0.66 0.05 0.20 -0.51 4.01 3.09 3iuyB1 PHE 290 H -0.51 0.47 -0.12 -0.55 8.34 7.64 3iuyB1 PHE 290 HA -0.20 0.02 0.34 -0.75 4.62 4.02 3iuyB1 PHE 290 HB2 -0.09 0.12 0.11 -0.04 3.15 3.25 3iuyB1 PHE 290 HB3 -0.35 -0.05 -0.04 -0.04 3.06 2.58 3iuyB1 PHE 290 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.09 3iuyB1 PHE 290 HE2 -0.01 -0.05 -0.18 -0.04 7.38 7.11 3iuyB1 PHE 290 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 3iuyB1 ILE 291 H -0.10 0.34 -0.19 -0.55 8.25 7.75 3iuyB1 ILE 291 HA -0.09 0.01 0.31 -0.75 4.18 3.66 3iuyB1 ILE 291 HB -0.28 0.09 0.09 -0.04 1.89 1.75 3iuyB1 ILE 291 HG12 -0.77 -0.05 -0.02 -0.04 1.49 0.61 3iuyB1 ILE 291 HG13 -0.20 -0.06 -0.01 -0.04 1.21 0.91 3iuyB1 ILE 291 HG23 -0.64 0.01 -0.15 -0.04 0.93 0.11 3iuyB1 ILE 291 HD13 -0.50 -0.00 -0.11 -0.04 0.88 0.22 3iuyB1 HIS 292 H -0.08 0.55 -0.20 -0.55 8.41 8.14 3iuyB1 HIS 292 HA -0.05 -0.02 0.36 -0.75 4.63 4.17 3iuyB1 HIS 292 HB2 -0.16 0.06 0.12 -0.04 3.26 3.24 3iuyB1 HIS 292 HB3 -0.34 0.11 0.11 -0.04 3.20 3.03 3iuyB1 HIS 292 HD2 0.02 0.01 -0.25 -0.04 6.97 6.71 3iuyB1 HIS 292 HE1 0.10 -0.01 0.04 -0.04 7.75 7.84 3iuyB1 LEU 293 H -0.02 0.31 -0.54 -0.55 8.37 7.58 3iuyB1 LEU 293 HA 0.01 0.09 0.60 -0.75 4.35 4.30 3iuyB1 LEU 293 HB2 -0.03 0.12 0.13 -0.04 1.64 1.83 3iuyB1 LEU 293 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 3iuyB1 LEU 293 HG 0.03 0.12 -0.03 -0.04 1.64 1.71 3iuyB1 LEU 293 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.77 3iuyB1 LEU 293 HD23 0.06 -0.02 0.01 -0.04 0.89 0.91 3iuyB1 ASP 294 H -0.05 0.39 -0.08 -0.55 8.40 8.12 3iuyB1 ASP 294 HA -0.03 0.08 0.58 -0.75 4.63 4.50 3iuyB1 ASP 294 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3iuyB1 ASP 294 HB3 0.03 -0.10 0.19 -0.04 2.70 2.78 3iuyB1 SER 295 H -0.06 0.32 -0.87 -0.55 8.46 7.31 3iuyB1 SER 295 HA -0.00 0.03 0.32 -0.75 4.49 4.08 3iuyB1 SER 295 HB2 0.03 -0.08 0.04 -0.04 3.95 3.90 3iuyB1 SER 295 HB3 0.05 0.06 -0.26 -0.04 3.93 3.74 3iuyB1 ASN 304 HA 0.00 -0.08 0.10 -0.75 4.76 4.03 3iuyB1 ASN 304 HB2 0.01 -0.09 0.22 -0.04 2.88 2.97 3iuyB1 ASN 304 HB3 0.00 -0.03 0.10 -0.04 2.79 2.83 3iuyB1 ASN 304 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 3iuyB1 ASN 304 HD22 -0.00 -0.04 -0.00 -0.04 7.74 7.65 3iuyB1 GLY 305 H 0.01 0.18 0.09 -0.55 8.43 8.16 3iuyB1 GLY 305 HA2 -0.00 0.12 0.57 -0.51 4.01 4.19 3iuyB1 GLY 305 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 3iuyB1 PRO 306 HA 0.01 0.17 0.65 -0.51 4.44 4.76 3iuyB1 PRO 306 HB2 0.02 0.00 -0.20 -0.04 2.28 2.06 3iuyB1 PRO 306 HB3 0.01 -0.07 -0.31 -0.04 2.02 1.60 3iuyB1 PRO 306 HG2 0.01 0.02 0.00 -0.04 2.03 2.01 3iuyB1 PRO 306 HG3 -0.00 -0.08 -0.03 -0.04 2.03 1.88 3iuyB1 PRO 306 HD2 0.00 0.25 0.29 -0.04 3.68 4.18 3iuyB1 PRO 306 HD3 -0.00 0.08 0.18 -0.04 3.65 3.87 3iuyB1 GLY 307 H 0.03 0.26 0.34 -0.55 8.43 8.51 3iuyB1 GLY 307 HA2 0.06 0.38 0.73 -0.51 4.01 4.66 3iuyB1 GLY 307 HA3 0.07 0.04 0.45 -0.51 4.01 4.06 3iuyB1 MET 308 H 0.05 0.31 0.09 -0.55 8.47 8.37 3iuyB1 MET 308 HA 0.11 0.35 1.12 -0.75 4.52 5.35 3iuyB1 MET 308 HB2 0.06 0.07 -0.14 -0.04 2.15 2.10 3iuyB1 MET 308 HB3 0.06 -0.04 0.11 -0.04 2.03 2.13 3iuyB1 MET 308 HG2 0.11 -0.14 -0.33 -0.04 2.63 2.22 3iuyB1 MET 308 HG3 0.28 0.13 -0.06 -0.04 2.56 2.87 3iuyB1 MET 308 HE3 0.14 -0.02 -0.18 -0.04 2.10 2.00 3iuyB1 LEU 309 H 0.04 0.67 0.37 -0.55 8.37 8.91 3iuyB1 LEU 309 HA 0.01 0.23 1.02 -0.75 4.35 4.86 3iuyB1 LEU 309 HB2 -0.01 0.04 -0.10 -0.04 1.64 1.54 3iuyB1 LEU 309 HB3 -0.03 0.04 0.11 -0.04 1.64 1.72 3iuyB1 LEU 309 HG -0.05 -0.07 -0.32 -0.04 1.64 1.15 3iuyB1 LEU 309 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.84 3iuyB1 LEU 309 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 3iuyB1 VAL 310 H 0.00 0.71 0.34 -0.55 8.24 8.75 3iuyB1 VAL 310 HA -0.12 0.18 1.03 -0.75 4.13 4.47 3iuyB1 VAL 310 HB 0.04 -0.05 0.18 -0.04 2.12 2.24 3iuyB1 VAL 310 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 3iuyB1 VAL 310 HG23 0.08 0.01 -0.17 -0.04 0.95 0.84 3iuyB1 LEU 311 H -0.11 0.86 0.33 -0.55 8.37 8.90 3iuyB1 LEU 311 HA -0.06 0.28 0.96 -0.75 4.35 4.78 3iuyB1 LEU 311 HB2 -0.10 0.01 0.27 -0.04 1.64 1.79 3iuyB1 LEU 311 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.45 3iuyB1 LEU 311 HG -0.09 0.02 -0.11 -0.04 1.64 1.42 3iuyB1 LEU 311 HD13 -0.11 0.00 -0.08 -0.04 0.93 0.69 3iuyB1 LEU 311 HD23 -0.09 -0.00 -0.15 -0.04 0.89 0.61 3iuyB1 THR 312 H -0.04 0.73 0.32 -0.55 8.28 8.74 3iuyB1 THR 312 HA 0.00 0.28 0.89 -0.75 4.39 4.82 3iuyB1 THR 312 HB 0.05 -0.17 0.02 -0.04 4.32 4.18 3iuyB1 THR 312 HG23 0.06 0.02 -0.33 -0.04 1.22 0.93 3iuyB1 PRO 313 HA 0.07 0.16 0.53 -0.51 4.44 4.68 3iuyB1 PRO 313 HB2 0.16 0.03 -0.04 -0.04 2.28 2.39 3iuyB1 PRO 313 HB3 0.18 0.03 -0.03 -0.04 2.02 2.16 3iuyB1 PRO 313 HG2 0.07 -0.06 0.07 -0.04 2.03 2.07 3iuyB1 PRO 313 HG3 0.08 0.05 0.11 -0.04 2.03 2.22 3iuyB1 PRO 313 HD2 0.05 -0.04 0.20 -0.04 3.68 3.86 3iuyB1 PRO 313 HD3 0.04 0.50 0.23 -0.04 3.65 4.39 3iuyB1 THR 314 H 0.05 0.13 -0.14 -0.55 8.28 7.77 3iuyB1 THR 314 HA 0.08 0.31 0.95 -0.75 4.39 4.97 3iuyB1 THR 314 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 3iuyB1 THR 314 HG23 0.06 0.05 -0.15 -0.04 1.22 1.14 3iuyB1 ARG 315 H -0.02 0.25 0.17 -0.55 8.46 8.31 3iuyB1 ARG 315 HA -0.13 0.12 0.54 -0.75 4.34 4.12 3iuyB1 ARG 315 HB2 -0.25 0.05 0.14 -0.04 1.90 1.80 3iuyB1 ARG 315 HB3 -0.16 -0.02 0.15 -0.04 1.80 1.73 3iuyB1 ARG 315 HG2 -0.39 -0.02 -0.35 -0.04 1.67 0.87 3iuyB1 ARG 315 HG3 -1.42 0.04 -0.02 -0.04 1.67 0.22 3iuyB1 ARG 315 HD2 -0.40 0.07 -0.03 -0.04 3.22 2.81 3iuyB1 ARG 315 HD3 -0.32 0.03 0.01 -0.04 3.22 2.90 3iuyB1 GLU 316 H -0.05 0.11 -0.08 -0.55 8.60 8.03 3iuyB1 GLU 316 HA -0.04 0.14 0.36 -0.75 4.29 3.99 3iuyB1 GLU 316 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 3iuyB1 GLU 316 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 3iuyB1 GLU 316 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.09 3iuyB1 GLU 316 HG3 -0.02 0.03 0.03 -0.04 2.34 2.35 3iuyB1 LEU 317 H 0.02 0.06 -0.25 -0.55 8.37 7.65 3iuyB1 LEU 317 HA 0.11 0.08 0.52 -0.75 4.35 4.30 3iuyB1 LEU 317 HB2 0.05 -0.01 0.06 -0.04 1.64 1.70 3iuyB1 LEU 317 HB3 0.06 0.00 0.06 -0.04 1.64 1.72 3iuyB1 LEU 317 HG 0.15 0.03 -0.12 -0.04 1.64 1.66 3iuyB1 LEU 317 HD13 0.15 -0.01 0.00 -0.04 0.93 1.03 3iuyB1 LEU 317 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.89 3iuyB1 ALA 318 H 0.05 0.33 -0.27 -0.55 8.40 7.96 3iuyB1 ALA 318 HA 0.10 0.03 0.33 -0.75 4.34 4.04 3iuyB1 ALA 318 HB3 0.11 0.04 -0.03 -0.04 1.41 1.50 3iuyB1 LEU 319 H 0.03 0.60 -0.11 -0.55 8.37 8.34 3iuyB1 LEU 319 HA 0.10 0.07 0.48 -0.75 4.35 4.24 3iuyB1 LEU 319 HB2 0.01 0.03 0.08 -0.04 1.64 1.73 3iuyB1 LEU 319 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 3iuyB1 LEU 319 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 3iuyB1 LEU 319 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 3iuyB1 LEU 319 HD23 0.13 0.01 -0.02 -0.04 0.89 0.97 3iuyB1 HIS 320 H 0.16 0.43 -0.14 -0.55 8.41 8.32 3iuyB1 HIS 320 HA 0.04 0.05 0.50 -0.75 4.63 4.46 3iuyB1 HIS 320 HB2 0.03 0.05 0.15 -0.04 3.26 3.45 3iuyB1 HIS 320 HB3 0.04 0.08 0.22 -0.04 3.20 3.49 3iuyB1 HIS 320 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.89 3iuyB1 HIS 320 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 3iuyB1 VAL 321 H 0.12 0.68 -0.13 -0.55 8.24 8.37 3iuyB1 VAL 321 HA -0.07 -0.05 0.39 -0.75 4.13 3.64 3iuyB1 VAL 321 HB 0.10 0.14 0.05 -0.04 2.12 2.37 3iuyB1 VAL 321 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 3iuyB1 VAL 321 HG23 0.17 0.06 -0.03 -0.04 0.95 1.11 3iuyB1 GLU 322 H 0.07 0.43 -0.27 -0.55 8.60 8.27 3iuyB1 GLU 322 HA 0.07 0.04 0.33 -0.75 4.29 3.96 3iuyB1 GLU 322 HB2 0.08 0.01 0.02 -0.04 2.09 2.16 3iuyB1 GLU 322 HB3 0.08 0.07 0.16 -0.04 1.99 2.25 3iuyB1 GLU 322 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 3iuyB1 GLU 322 HG3 0.05 0.02 -0.30 -0.04 2.34 2.07 3iuyB1 ALA 323 H 0.03 0.60 -0.11 -0.55 8.40 8.37 3iuyB1 ALA 323 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3iuyB1 ALA 323 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 3iuyB1 GLU 324 H -0.06 0.47 -0.21 -0.55 8.60 8.26 3iuyB1 GLU 324 HA 0.08 0.03 0.32 -0.75 4.29 3.96 3iuyB1 GLU 324 HB2 -0.20 0.05 0.09 -0.04 2.09 1.99 3iuyB1 GLU 324 HB3 -0.04 0.12 0.06 -0.04 1.99 2.09 3iuyB1 GLU 324 HG2 -0.06 -0.14 -0.13 -0.04 2.34 1.97 3iuyB1 GLU 324 HG3 0.17 0.06 -0.05 -0.04 2.34 2.48 3iuyB1 CYS 325 H 0.07 0.45 -0.31 -0.55 8.50 8.17 3iuyB1 CYS 325 HA 0.34 -0.00 0.33 -0.75 4.58 4.49 3iuyB1 CYS 325 HB2 0.13 0.04 0.02 -0.04 2.97 3.12 3iuyB1 CYS 325 HB3 0.10 0.09 0.12 -0.04 2.97 3.25 3iuyB1 SER 326 H 0.05 0.57 -0.06 -0.55 8.46 8.48 3iuyB1 SER 326 HA -0.02 0.10 0.62 -0.75 4.49 4.44 3iuyB1 SER 326 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 3iuyB1 SER 326 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 3iuyB1 LYS 327 H 0.02 0.34 -0.28 -0.55 8.42 7.95 3iuyB1 LYS 327 HA -0.13 0.05 0.62 -0.75 4.32 4.11 3iuyB1 LYS 327 HB2 -0.07 0.07 0.12 -0.04 1.87 1.96 3iuyB1 LYS 327 HB3 -0.09 0.10 0.10 -0.04 1.79 1.86 3iuyB1 LYS 327 HG2 -0.66 0.03 -0.09 -0.04 1.46 0.69 3iuyB1 LYS 327 HG3 -0.21 -0.00 0.07 -0.04 1.46 1.27 3iuyB1 LYS 327 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.51 3iuyB1 LYS 327 HD3 -0.09 -0.07 -0.03 -0.04 1.68 1.45 3iuyB1 LYS 327 HE2 -0.26 0.02 -0.02 -0.04 2.99 2.69 3iuyB1 LYS 327 HE3 -0.13 0.04 0.01 -0.04 2.99 2.87 3iuyB1 TYR 328 H 0.16 0.19 -0.28 -0.55 8.29 7.81 3iuyB1 TYR 328 HA -0.02 0.23 0.78 -0.75 4.56 4.80 3iuyB1 TYR 328 HB2 0.23 0.03 0.01 -0.04 3.06 3.29 3iuyB1 TYR 328 HB3 0.16 -0.07 -0.03 -0.04 2.98 2.99 3iuyB1 TYR 328 HD2 -0.00 0.17 -0.05 -0.04 7.15 7.23 3iuyB1 TYR 328 HE2 -0.03 -0.06 -0.02 -0.04 6.85 6.70 3iuyB1 SER 329 H -0.06 0.29 0.01 -0.55 8.46 8.15 3iuyB1 SER 329 HA -1.16 -0.05 0.29 -0.75 4.49 2.82 3iuyB1 SER 329 HB2 -0.46 -0.04 0.10 -0.04 3.95 3.51 3iuyB1 SER 329 HB3 -0.35 0.04 0.10 -0.04 3.93 3.68 3iuyB1 TYR 330 H -0.75 0.24 0.22 -0.55 8.29 7.45 3iuyB1 TYR 330 HA -0.16 0.13 0.62 -0.75 4.56 4.40 3iuyB1 TYR 330 HB2 -0.13 -0.14 0.13 -0.04 3.06 2.87 3iuyB1 TYR 330 HB3 -0.17 0.22 -0.12 -0.04 2.98 2.87 3iuyB1 TYR 330 HD2 -0.25 0.11 -0.16 -0.04 7.15 6.81 3iuyB1 TYR 330 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 3iuyB1 LYS 331 H 0.09 0.19 0.14 -0.55 8.42 8.28 3iuyB1 LYS 331 HA 0.00 0.03 0.31 -0.75 4.32 3.91 3iuyB1 GLY 332 H -0.08 -0.01 -0.41 -0.55 8.43 7.38 3iuyB1 GLY 332 HA2 -0.07 -0.00 0.15 -0.51 4.01 3.58 3iuyB1 GLY 332 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 3iuyB1 LEU 333 H -0.22 0.21 -0.29 -0.55 8.37 7.52 3iuyB1 LEU 333 HA -0.13 0.10 0.46 -0.75 4.35 4.03 3iuyB1 LEU 333 HB2 -0.43 0.37 0.18 -0.04 1.64 1.72 3iuyB1 LEU 333 HB3 -0.31 -0.12 0.01 -0.04 1.64 1.18 3iuyB1 LEU 333 HG -0.11 -0.06 -0.06 -0.04 1.64 1.37 3iuyB1 LEU 333 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 3iuyB1 LEU 333 HD23 -0.42 0.01 0.01 -0.04 0.89 0.45 3iuyB1 LYS 334 H -0.06 0.17 0.22 -0.55 8.42 8.20 3iuyB1 LYS 334 HA -0.04 0.11 0.57 -0.75 4.32 4.20 3iuyB1 LYS 334 HB2 -0.04 0.18 0.06 -0.04 1.87 2.04 3iuyB1 LYS 334 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.80 3iuyB1 LYS 334 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.33 3iuyB1 LYS 334 HG3 -0.03 0.04 -0.08 -0.04 1.46 1.35 3iuyB1 SER 335 H -0.01 0.24 0.20 -0.55 8.46 8.34 3iuyB1 SER 335 HA 0.02 0.27 1.12 -0.75 4.49 5.15 3iuyB1 SER 335 HB2 0.05 0.01 -0.02 -0.04 3.95 3.95 3iuyB1 SER 335 HB3 0.05 0.00 -0.16 -0.04 3.93 3.78 3iuyB1 ILE 336 H 0.01 0.62 0.37 -0.55 8.25 8.70 3iuyB1 ILE 336 HA 0.00 0.16 0.73 -0.75 4.18 4.31 3iuyB1 ILE 336 HB -0.03 -0.00 -0.20 -0.04 1.89 1.62 3iuyB1 ILE 336 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.48 3iuyB1 ILE 336 HG13 -0.01 -0.11 0.04 -0.04 1.21 1.09 3iuyB1 ILE 336 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 3iuyB1 ILE 336 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.60 3iuyB1 CYS 337 H -0.01 0.20 0.11 -0.55 8.50 8.25 3iuyB1 CYS 337 HA 0.05 0.25 0.88 -0.75 4.58 5.00 3iuyB1 CYS 337 HB2 0.07 -0.00 0.03 -0.04 2.97 3.03 3iuyB1 CYS 337 HB3 0.08 -0.02 0.12 -0.04 2.97 3.11 3iuyB1 ILE 338 H 0.00 0.91 0.41 -0.55 8.25 9.02 3iuyB1 ILE 338 HA -0.23 0.18 0.93 -0.75 4.18 4.31 3iuyB1 ILE 338 HB -0.03 -0.03 0.13 -0.04 1.89 1.91 3iuyB1 ILE 338 HG12 -0.04 0.01 -0.25 -0.04 1.49 1.16 3iuyB1 ILE 338 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.08 3iuyB1 ILE 338 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.59 3iuyB1 ILE 338 HD13 -0.07 0.03 0.00 -0.04 0.88 0.80 3iuyB1 TYR 339 H -0.48 0.34 0.05 -0.55 8.29 7.65 3iuyB1 TYR 339 HA -0.02 0.06 0.57 -0.75 4.56 4.42 3iuyB1 TYR 339 HB2 0.01 -0.05 0.05 -0.04 3.06 3.04 3iuyB1 TYR 339 HB3 0.00 0.07 -0.14 -0.04 2.98 2.87 3iuyB1 TYR 339 HD2 0.01 0.00 -0.14 -0.04 7.15 6.98 3iuyB1 TYR 339 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 3iuyB1 GLY 354 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 3iuyB1 GLY 354 HA3 -0.01 -0.09 0.10 -0.51 4.01 3.50 3iuyB1 VAL 355 H -0.01 0.16 0.05 -0.55 8.24 7.89 3iuyB1 VAL 355 HA -0.01 -0.01 0.28 -0.75 4.13 3.63 3iuyB1 VAL 355 HB -0.01 0.03 0.06 -0.04 2.12 2.16 3iuyB1 VAL 355 HG13 -0.00 -0.05 -0.19 -0.04 0.97 0.69 3iuyB1 VAL 355 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.89 3iuyB1 ASP 356 H -0.01 0.47 0.42 -0.55 8.40 8.73 3iuyB1 ASP 356 HA 0.00 0.19 1.06 -0.75 4.63 5.13 3iuyB1 ASP 356 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.77 3iuyB1 ASP 356 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 3iuyB1 ILE 357 H 0.01 0.45 0.35 -0.55 8.25 8.52 3iuyB1 ILE 357 HA 0.04 0.33 1.10 -0.75 4.18 4.90 3iuyB1 ILE 357 HB 0.06 -0.10 -0.01 -0.04 1.89 1.80 3iuyB1 ILE 357 HG12 0.08 0.07 -0.20 -0.04 1.49 1.40 3iuyB1 ILE 357 HG13 0.05 -0.08 -0.53 -0.04 1.21 0.61 3iuyB1 ILE 357 HG23 0.08 -0.03 -0.31 -0.04 0.93 0.64 3iuyB1 ILE 357 HD13 0.20 -0.01 -0.22 -0.04 0.88 0.81 3iuyB1 ILE 358 H 0.03 0.77 0.34 -0.55 8.25 8.83 3iuyB1 ILE 358 HA 0.01 0.20 1.16 -0.75 4.18 4.80 3iuyB1 ILE 358 HB 0.00 0.05 0.15 -0.04 1.89 2.05 3iuyB1 ILE 358 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.41 3iuyB1 ILE 358 HG13 0.00 0.00 -0.27 -0.04 1.21 0.91 3iuyB1 ILE 358 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.65 3iuyB1 ILE 358 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3iuyB1 ILE 359 H 0.03 0.67 0.34 -0.55 8.25 8.73 3iuyB1 ILE 359 HA 0.03 0.28 1.05 -0.75 4.18 4.78 3iuyB1 ILE 359 HB 0.07 -0.05 0.16 -0.04 1.89 2.03 3iuyB1 ILE 359 HG12 0.09 0.01 -0.15 -0.04 1.49 1.40 3iuyB1 ILE 359 HG13 0.06 -0.01 -0.31 -0.04 1.21 0.92 3iuyB1 ILE 359 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 3iuyB1 ILE 359 HD13 0.08 -0.02 -0.24 -0.04 0.88 0.66 3iuyB1 ALA 360 H 0.00 0.66 0.38 -0.55 8.40 8.90 3iuyB1 ALA 360 HA 0.02 0.36 1.14 -0.75 4.34 5.11 3iuyB1 ALA 360 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 3iuyB1 THR 361 H 0.02 0.39 0.32 -0.55 8.28 8.46 3iuyB1 THR 361 HA -0.12 0.51 0.92 -0.75 4.39 4.94 3iuyB1 THR 361 HB -0.14 0.06 0.08 -0.04 4.32 4.28 3iuyB1 THR 361 HG23 0.05 0.00 -0.25 -0.04 1.22 0.98 3iuyB1 PRO 362 HA -0.18 0.16 0.19 -0.51 4.44 4.10 3iuyB1 PRO 362 HB2 -0.41 0.03 -0.03 -0.04 2.28 1.83 3iuyB1 PRO 362 HB3 -0.23 0.09 -0.05 -0.04 2.02 1.79 3iuyB1 PRO 362 HG2 -1.14 0.03 0.06 -0.04 2.03 0.94 3iuyB1 PRO 362 HG3 -0.35 0.07 -0.00 -0.04 2.03 1.71 3iuyB1 PRO 362 HD2 -1.30 0.02 0.22 -0.04 3.68 2.58 3iuyB1 PRO 362 HD3 -0.46 0.43 0.35 -0.04 3.65 3.93 3iuyB1 GLY 363 H -0.36 0.14 -0.03 -0.55 8.43 7.64 3iuyB1 GLY 363 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 3iuyB1 GLY 363 HA3 0.03 0.06 0.32 -0.51 4.01 3.90 3iuyB1 ARG 364 H -0.04 0.02 -0.20 -0.55 8.46 7.69 3iuyB1 ARG 364 HA -0.01 0.11 0.36 -0.75 4.34 4.05 3iuyB1 ARG 364 HB2 0.01 -0.08 0.04 -0.04 1.90 1.84 3iuyB1 ARG 364 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 3iuyB1 ARG 364 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.51 3iuyB1 ARG 364 HG3 -0.04 0.06 -0.18 -0.04 1.67 1.47 3iuyB1 ARG 364 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.22 3iuyB1 ARG 364 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3iuyB1 LEU 365 H -0.06 0.41 -0.19 -0.55 8.37 7.98 3iuyB1 LEU 365 HA -0.04 0.03 0.39 -0.75 4.35 3.98 3iuyB1 LEU 365 HB2 -0.05 -0.00 -0.00 -0.04 1.64 1.54 3iuyB1 LEU 365 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.56 3iuyB1 LEU 365 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 3iuyB1 LEU 365 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.77 3iuyB1 LEU 365 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 3iuyB1 ASN 366 H -0.05 0.47 -0.24 -0.55 8.53 8.17 3iuyB1 ASN 366 HA -0.02 0.08 0.48 -0.75 4.76 4.54 3iuyB1 ASN 366 HB2 -0.03 0.09 0.14 -0.04 2.88 3.03 3iuyB1 ASN 366 HB3 -0.01 0.05 0.09 -0.04 2.79 2.89 3iuyB1 ASN 366 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 3iuyB1 ASN 366 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 3iuyB1 ASP 367 H -0.01 0.32 -0.24 -0.55 8.40 7.92 3iuyB1 ASP 367 HA -0.00 0.05 0.47 -0.75 4.63 4.40 3iuyB1 ASP 367 HB2 -0.01 0.11 0.18 -0.04 2.71 2.94 3iuyB1 ASP 367 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 3iuyB1 LEU 368 H -0.02 0.46 -0.03 -0.55 8.37 8.24 3iuyB1 LEU 368 HA -0.01 0.03 0.41 -0.75 4.35 4.02 3iuyB1 LEU 368 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 3iuyB1 LEU 368 HB3 -0.02 -0.03 -0.10 -0.04 1.64 1.45 3iuyB1 LEU 368 HG -0.03 0.23 0.07 -0.04 1.64 1.87 3iuyB1 LEU 368 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3iuyB1 LEU 368 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 3iuyB1 GLN 369 H -0.02 0.56 -0.19 -0.55 8.47 8.28 3iuyB1 GLN 369 HA -0.01 0.06 0.47 -0.75 4.36 4.13 3iuyB1 GLN 369 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.13 3iuyB1 GLN 369 HB3 -0.02 0.13 0.17 -0.04 2.02 2.26 3iuyB1 GLN 369 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.27 3iuyB1 GLN 369 HG3 -0.01 0.05 -0.31 -0.04 2.39 2.08 3iuyB1 GLN 369 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3iuyB1 GLN 369 HE22 -0.00 -0.01 -0.11 -0.04 7.69 7.53 3iuyB1 MET 370 H -0.01 0.40 -0.26 -0.55 8.47 8.06 3iuyB1 MET 370 HA -0.00 0.05 0.45 -0.75 4.52 4.27 3iuyB1 MET 370 HB2 -0.00 0.13 0.20 -0.04 2.15 2.44 3iuyB1 MET 370 HB3 -0.00 -0.06 0.01 -0.04 2.03 1.93 3iuyB1 MET 370 HG2 0.00 -0.04 0.05 -0.04 2.63 2.59 3iuyB1 MET 370 HG3 -0.00 0.02 0.05 -0.04 2.56 2.59 3iuyB1 MET 370 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.03 3iuyB1 ASN 371 H -0.01 0.35 -0.22 -0.55 8.53 8.11 3iuyB1 ASN 371 HA -0.00 0.11 0.77 -0.75 4.76 4.88 3iuyB1 ASN 371 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 3iuyB1 ASN 371 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 3iuyB1 ASN 371 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.87 3iuyB1 ASN 371 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 3iuyB1 ASN 372 H -0.01 0.42 -0.51 -0.55 8.53 7.88 3iuyB1 ASN 372 HA -0.01 0.12 0.34 -0.75 4.76 4.46 3iuyB1 ASN 372 HB2 -0.00 0.10 0.18 -0.04 2.88 3.12 3iuyB1 ASN 372 HB3 -0.00 -0.05 0.17 -0.04 2.79 2.86 3iuyB1 ASN 372 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 3iuyB1 ASN 372 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 3iuyB1 SER 373 H -0.01 0.48 -0.18 -0.55 8.46 8.20 3iuyB1 SER 373 HA -0.01 0.12 0.59 -0.75 4.49 4.44 3iuyB1 SER 373 HB2 -0.01 -0.11 -0.02 -0.04 3.95 3.76 3iuyB1 SER 373 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.83 3iuyB1 VAL 374 H -0.01 0.19 -0.27 -0.55 8.24 7.60 3iuyB1 VAL 374 HA -0.01 0.19 0.65 -0.75 4.13 4.20 3iuyB1 VAL 374 HB -0.02 -0.02 -0.23 -0.04 2.12 1.82 3iuyB1 VAL 374 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.65 3iuyB1 VAL 374 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 3iuyB1 ASN 375 H -0.01 0.23 0.06 -0.55 8.53 8.27 3iuyB1 ASN 375 HA -0.00 0.16 0.92 -0.75 4.76 5.08 3iuyB1 ASN 375 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.91 3iuyB1 ASN 375 HB3 -0.00 0.06 0.07 -0.04 2.79 2.88 3iuyB1 ASN 375 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 3iuyB1 ASN 375 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 3iuyB1 LEU 376 H -0.00 0.27 0.07 -0.55 8.37 8.15 3iuyB1 LEU 376 HA -0.00 0.20 0.72 -0.75 4.35 4.51 3iuyB1 LEU 376 HB2 -0.01 0.15 -0.13 -0.04 1.64 1.62 3iuyB1 LEU 376 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 3iuyB1 LEU 376 HG -0.01 0.00 -0.22 -0.04 1.64 1.37 3iuyB1 LEU 376 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 3iuyB1 LEU 376 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.63 3iuyB1 ARG 377 H 0.00 0.06 -0.25 -0.55 8.46 7.72 3iuyB1 ARG 377 HA 0.01 0.20 0.36 -0.75 4.34 4.15 3iuyB1 ARG 377 HB2 0.01 -0.02 -0.00 -0.04 1.90 1.84 3iuyB1 ARG 377 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 3iuyB1 ARG 377 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 3iuyB1 ARG 377 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 3iuyB1 ARG 377 HD2 0.00 0.19 -0.10 -0.04 3.22 3.27 3iuyB1 ARG 377 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3iuyB1 SER 378 H 0.01 0.05 -0.53 -0.55 8.46 7.44 3iuyB1 SER 378 HA 0.02 0.22 0.85 -0.75 4.49 4.83 3iuyB1 SER 378 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.75 3iuyB1 SER 378 HB3 0.02 0.09 -0.01 -0.04 3.93 3.99 3iuyB1 ILE 379 H 0.02 0.23 -0.23 -0.55 8.25 7.72 3iuyB1 ILE 379 HA 0.04 0.03 0.31 -0.75 4.18 3.80 3iuyB1 ILE 379 HB 0.00 0.04 0.14 -0.04 1.89 2.03 3iuyB1 ILE 379 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.42 3iuyB1 ILE 379 HG13 -0.01 -0.09 -0.06 -0.04 1.21 1.01 3iuyB1 ILE 379 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.60 3iuyB1 ILE 379 HD13 0.02 -0.02 -0.52 -0.04 0.88 0.31 3iuyB1 THR 380 H 0.11 0.39 0.40 -0.55 8.28 8.63 3iuyB1 THR 380 HA 0.07 0.29 0.96 -0.75 4.39 4.95 3iuyB1 THR 380 HB 0.26 -0.08 0.26 -0.04 4.32 4.71 3iuyB1 THR 380 HG23 0.09 0.05 -0.07 -0.04 1.22 1.25 3iuyB1 TYR 381 H 0.08 0.34 0.24 -0.55 8.29 8.40 3iuyB1 TYR 381 HA -0.24 0.23 0.94 -0.75 4.56 4.74 3iuyB1 TYR 381 HB2 -0.79 0.06 -0.05 -0.04 3.06 2.24 3iuyB1 TYR 381 HB3 -0.15 -0.04 0.19 -0.04 2.98 2.94 3iuyB1 TYR 381 HD2 -0.36 -0.03 -0.11 -0.04 7.15 6.61 3iuyB1 TYR 381 HE2 -0.03 -0.02 -0.18 -0.04 6.85 6.58 3iuyB1 LEU 382 H -0.40 0.78 0.29 -0.55 8.37 8.50 3iuyB1 LEU 382 HA -0.12 0.17 1.03 -0.75 4.35 4.67 3iuyB1 LEU 382 HB2 -0.10 0.04 -0.14 -0.04 1.64 1.41 3iuyB1 LEU 382 HB3 -0.16 0.09 0.05 -0.04 1.64 1.58 3iuyB1 LEU 382 HG -0.16 -0.11 -0.38 -0.04 1.64 0.95 3iuyB1 LEU 382 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 3iuyB1 LEU 382 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.61 3iuyB1 VAL 383 H -0.16 0.92 0.50 -0.55 8.24 8.95 3iuyB1 VAL 383 HA -0.30 0.37 1.15 -0.75 4.13 4.60 3iuyB1 VAL 383 HB -0.36 -0.10 0.18 -0.04 2.12 1.79 3iuyB1 VAL 383 HG13 -1.07 -0.04 -0.22 -0.04 0.97 -0.40 3iuyB1 VAL 383 HG23 -0.24 0.01 -0.21 -0.04 0.95 0.47 3iuyB1 ILE 384 H -0.18 0.67 0.31 -0.55 8.25 8.50 3iuyB1 ILE 384 HA -0.12 0.14 0.92 -0.75 4.18 4.36 3iuyB1 ILE 384 HB -0.07 -0.03 0.21 -0.04 1.89 1.95 3iuyB1 ILE 384 HG12 -0.12 0.00 -0.07 -0.04 1.49 1.26 3iuyB1 ILE 384 HG13 -0.14 0.01 -0.32 -0.04 1.21 0.72 3iuyB1 ILE 384 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.69 3iuyB1 ILE 384 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.61 3iuyB1 ASP 385 H -0.10 0.78 0.16 -0.55 8.40 8.70 3iuyB1 ASP 385 HA -0.04 -0.02 0.75 -0.75 4.63 4.56 3iuyB1 ASP 385 HB2 -0.12 0.07 -0.02 -0.04 2.71 2.60 3iuyB1 ASP 385 HB3 0.02 0.00 0.13 -0.04 2.70 2.81 3iuyB1 GLU 386 H 0.03 0.14 0.08 -0.55 8.60 8.31 3iuyB1 GLU 386 HA 0.05 -0.07 0.33 -0.75 4.29 3.84 3iuyB1 GLU 386 HB2 0.05 0.21 0.08 -0.04 2.09 2.39 3iuyB1 GLU 386 HB3 0.05 -0.14 0.20 -0.04 1.99 2.06 3iuyB1 GLU 386 HG2 0.06 0.01 0.01 -0.04 2.34 2.37 3iuyB1 GLU 386 HG3 0.07 0.00 -0.23 -0.04 2.34 2.14 3iuyB1 ALA 387 H 0.05 0.73 0.29 -0.55 8.40 8.93 3iuyB1 ALA 387 HA 0.05 0.10 0.26 -0.75 4.34 3.99 3iuyB1 ALA 387 HB3 0.07 0.05 0.08 -0.04 1.41 1.56 3iuyB1 ASP 388 H 0.07 0.05 -0.05 -0.55 8.40 7.93 3iuyB1 ASP 388 HA 0.05 0.09 0.42 -0.75 4.63 4.43 3iuyB1 ASP 388 HB2 0.05 0.11 0.01 -0.04 2.71 2.84 3iuyB1 ASP 388 HB3 0.08 0.05 0.17 -0.04 2.70 2.96 3iuyB1 LYS 389 H 0.05 0.12 -0.09 -0.55 8.42 7.95 3iuyB1 LYS 389 HA 0.03 0.07 0.54 -0.75 4.32 4.20 3iuyB1 LYS 389 HB2 0.04 -0.07 0.13 -0.04 1.87 1.93 3iuyB1 LYS 389 HB3 0.06 0.13 0.11 -0.04 1.79 2.06 3iuyB1 LYS 389 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 3iuyB1 LYS 389 HG3 0.03 0.02 0.06 -0.04 1.46 1.52 3iuyB1 LYS 389 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3iuyB1 LYS 389 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 3iuyB1 LYS 389 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 3iuyB1 LYS 389 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 3iuyB1 MET 390 H 0.08 0.48 -0.09 -0.55 8.47 8.40 3iuyB1 MET 390 HA 0.29 0.04 0.46 -0.75 4.52 4.56 3iuyB1 MET 390 HB2 0.08 0.26 0.17 -0.04 2.15 2.61 3iuyB1 MET 390 HB3 0.13 -0.05 -0.09 -0.04 2.03 1.98 3iuyB1 MET 390 HG2 0.07 0.15 -0.08 -0.04 2.63 2.73 3iuyB1 MET 390 HG3 0.04 -0.01 -0.20 -0.04 2.56 2.34 3iuyB1 MET 390 HE3 -0.04 0.06 -0.37 -0.04 2.10 1.71 3iuyB1 LEU 391 H 0.05 0.56 -0.13 -0.55 8.37 8.31 3iuyB1 LEU 391 HA 0.03 -0.07 0.46 -0.75 4.35 4.02 3iuyB1 LEU 391 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 3iuyB1 LEU 391 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 3iuyB1 LEU 391 HG 0.01 -0.00 -0.00 -0.04 1.64 1.61 3iuyB1 LEU 391 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 3iuyB1 LEU 391 HD23 0.01 0.00 -0.20 -0.04 0.89 0.66 3iuyB1 ASP 392 H 0.01 0.43 -0.00 -0.55 8.40 8.29 3iuyB1 ASP 392 HA -0.03 0.04 0.49 -0.75 4.63 4.38 3iuyB1 ASP 392 HB2 -0.01 0.02 0.22 -0.04 2.71 2.90 3iuyB1 ASP 392 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 3iuyB1 MET 393 H -0.07 0.54 -0.26 -0.55 8.47 8.13 3iuyB1 MET 393 HA -0.20 0.09 0.52 -0.75 4.52 4.17 3iuyB1 MET 393 HB2 -0.25 0.07 0.16 -0.04 2.15 2.09 3iuyB1 MET 393 HB3 -0.67 -0.04 0.18 -0.04 2.03 1.46 3iuyB1 MET 393 HG2 -0.10 -0.02 0.02 -0.04 2.63 2.49 3iuyB1 MET 393 HG3 -0.05 -0.01 0.03 -0.04 2.56 2.49 3iuyB1 MET 393 HE3 0.10 0.02 0.08 -0.04 2.10 2.26 3iuyB1 GLU 394 H -0.11 0.36 -0.81 -0.55 8.60 7.49 3iuyB1 GLU 394 HA -0.06 -0.00 0.39 -0.75 4.29 3.86 3iuyB1 GLU 394 HB2 -0.15 0.11 -0.11 -0.04 2.09 1.90 3iuyB1 GLU 394 HB3 -0.07 -0.07 0.24 -0.04 1.99 2.05 3iuyB1 GLU 394 HG2 -0.04 -0.06 0.08 -0.04 2.34 2.28 3iuyB1 GLU 394 HG3 -0.07 0.17 0.02 -0.04 2.34 2.43 3iuyB1 PHE 395 H 0.05 0.46 0.04 -0.55 8.34 8.34 3iuyB1 PHE 395 HA -0.00 0.18 0.73 -0.75 4.62 4.78 3iuyB1 PHE 395 HB2 -0.00 0.13 0.06 -0.04 3.15 3.29 3iuyB1 PHE 395 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.98 3iuyB1 PHE 395 HD2 0.00 -0.03 0.07 -0.04 7.28 7.28 3iuyB1 PHE 395 HE2 0.01 0.09 0.13 -0.04 7.38 7.57 3iuyB1 PHE 395 HZ 0.01 -0.04 0.10 -0.04 7.32 7.36 3iuyB1 GLU 396 H 0.08 0.11 -0.14 -0.55 8.60 8.09 3iuyB1 GLU 396 HA 0.07 0.03 0.29 -0.75 4.29 3.92 3iuyB1 GLU 396 HB2 0.04 -0.03 0.07 -0.04 2.09 2.14 3iuyB1 GLU 396 HB3 0.04 0.09 -0.02 -0.04 1.99 2.05 3iuyB1 GLU 396 HG2 0.06 0.04 -0.09 -0.04 2.34 2.31 3iuyB1 GLU 396 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 3iuyB1 PRO 397 HA 0.04 0.10 0.49 -0.51 4.44 4.56 3iuyB1 PRO 397 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 3iuyB1 PRO 397 HB3 0.03 0.06 0.04 -0.04 2.02 2.12 3iuyB1 PRO 397 HG2 0.03 0.10 0.02 -0.04 2.03 2.14 3iuyB1 PRO 397 HG3 0.03 0.05 0.01 -0.04 2.03 2.07 3iuyB1 PRO 397 HD2 0.06 0.22 -0.22 -0.04 3.68 3.70 3iuyB1 PRO 397 HD3 0.04 0.05 -0.02 -0.04 3.65 3.67 3iuyB1 GLN 398 H 0.09 0.17 -0.24 -0.55 8.47 7.95 3iuyB1 GLN 398 HA 0.02 0.07 0.46 -0.75 4.36 4.16 3iuyB1 GLN 398 HB2 0.07 0.12 0.07 -0.04 2.15 2.38 3iuyB1 GLN 398 HB3 -0.03 0.02 -0.14 -0.04 2.02 1.82 3iuyB1 GLN 398 HG2 0.07 -0.10 -0.12 -0.04 2.40 2.20 3iuyB1 GLN 398 HG3 0.05 0.04 -0.01 -0.04 2.39 2.43 3iuyB1 GLN 398 HE21 0.08 0.05 0.01 -0.04 6.97 7.06 3iuyB1 GLN 398 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 3iuyB1 ILE 399 H 0.03 0.52 -0.12 -0.55 8.25 8.13 3iuyB1 ILE 399 HA -0.08 0.01 0.35 -0.75 4.18 3.70 3iuyB1 ILE 399 HB 0.00 0.02 0.07 -0.04 1.89 1.94 3iuyB1 ILE 399 HG12 -0.07 0.00 -0.07 -0.04 1.49 1.31 3iuyB1 ILE 399 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.09 3iuyB1 ILE 399 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.57 3iuyB1 ILE 399 HD13 0.06 -0.05 -0.25 -0.04 0.88 0.60 3iuyB1 ARG 400 H 0.01 0.61 -0.10 -0.55 8.46 8.44 3iuyB1 ARG 400 HA 0.03 0.05 0.33 -0.75 4.34 4.00 3iuyB1 ARG 400 HB2 0.08 -0.02 0.09 -0.04 1.90 2.01 3iuyB1 ARG 400 HB3 0.05 0.09 0.11 -0.04 1.80 2.02 3iuyB1 ARG 400 HG2 0.09 0.03 -0.14 -0.04 1.67 1.61 3iuyB1 ARG 400 HG3 0.18 0.01 -0.01 -0.04 1.67 1.82 3iuyB1 LYS 401 H 0.01 0.37 -0.24 -0.55 8.42 8.01 3iuyB1 LYS 401 HA 0.01 0.05 0.36 -0.75 4.32 3.99 3iuyB1 LYS 401 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 3iuyB1 LYS 401 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 3iuyB1 LYS 401 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3iuyB1 LYS 401 HG3 0.02 0.15 0.07 -0.04 1.46 1.65 3iuyB1 ILE 402 H -0.04 0.55 -0.11 -0.55 8.25 8.10 3iuyB1 ILE 402 HA -0.03 0.02 0.42 -0.75 4.18 3.84 3iuyB1 ILE 402 HB -0.08 0.07 0.11 -0.04 1.89 1.95 3iuyB1 ILE 402 HG12 -0.05 -0.03 -0.11 -0.04 1.49 1.27 3iuyB1 ILE 402 HG13 -0.04 0.07 0.04 -0.04 1.21 1.24 3iuyB1 ILE 402 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 3iuyB1 ILE 402 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.66 3iuyB1 LEU 403 H -0.11 0.59 -0.12 -0.55 8.37 8.18 3iuyB1 LEU 403 HA -0.10 0.04 0.41 -0.75 4.35 3.95 3iuyB1 LEU 403 HB2 -0.28 0.05 0.01 -0.04 1.64 1.38 3iuyB1 LEU 403 HB3 -0.24 0.05 0.03 -0.04 1.64 1.44 3iuyB1 LEU 403 HG -0.36 0.18 -0.03 -0.04 1.64 1.39 3iuyB1 LEU 403 HD13 -1.08 -0.02 -0.10 -0.04 0.93 -0.31 3iuyB1 LEU 403 HD23 -0.18 -0.04 -0.16 -0.04 0.89 0.47 3iuyB1 LEU 404 H -0.00 0.21 -0.59 -0.55 8.37 7.44 3iuyB1 LEU 404 HA 0.05 0.07 0.53 -0.75 4.35 4.25 3iuyB1 LEU 404 HB2 0.03 0.17 0.18 -0.04 1.64 1.98 3iuyB1 LEU 404 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 3iuyB1 LEU 404 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 3iuyB1 LEU 404 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 3iuyB1 LEU 404 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.80 3iuyB1 ASP 405 H -0.01 0.26 -0.11 -0.55 8.40 7.99 3iuyB1 ASP 405 HA 0.00 0.03 0.42 -0.75 4.63 4.33 3iuyB1 ASP 405 HB2 -0.01 0.02 0.01 -0.04 2.71 2.68 3iuyB1 ASP 405 HB3 -0.00 -0.10 0.04 -0.04 2.70 2.60 3iuyB1 VAL 406 H -0.01 0.19 -0.32 -0.55 8.24 7.55 3iuyB1 VAL 406 HA -0.01 0.05 0.42 -0.75 4.13 3.83 3iuyB1 VAL 406 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 3iuyB1 VAL 406 HG13 -0.02 0.04 -0.16 -0.04 0.97 0.80 3iuyB1 VAL 406 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 3iuyB1 ARG 407 H 0.01 0.16 0.14 -0.55 8.46 8.21 3iuyB1 ARG 407 HA 0.02 0.02 0.41 -0.75 4.34 4.02 3iuyB1 ARG 407 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 3iuyB1 ARG 407 HB3 0.02 0.32 0.02 -0.04 1.80 2.12 3iuyB1 ARG 407 HG2 0.03 -0.05 -0.25 -0.04 1.67 1.35 3iuyB1 ARG 407 HG3 0.02 -0.10 0.03 -0.04 1.67 1.58 3iuyB1 ARG 407 HD2 0.04 0.06 -0.18 -0.04 3.22 3.10 3iuyB1 ARG 407 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 3iuyB1 PRO 408 HA 0.03 0.13 0.32 -0.51 4.44 4.41 3iuyB1 PRO 408 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 3iuyB1 PRO 408 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3iuyB1 PRO 408 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 3iuyB1 PRO 408 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 3iuyB1 PRO 408 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 3iuyB1 PRO 408 HD3 0.02 0.26 0.19 -0.04 3.65 4.07 3iuyB1 ASP 409 H 0.03 0.09 -0.13 -0.55 8.40 7.84 3iuyB1 ASP 409 HA 0.03 0.08 0.73 -0.75 4.63 4.72 3iuyB1 ASP 409 HB2 0.04 0.01 0.04 -0.04 2.71 2.75 3iuyB1 ASP 409 HB3 0.03 -0.06 0.07 -0.04 2.70 2.69 3iuyB1 ARG 410 H 0.02 0.31 0.21 -0.55 8.46 8.45 3iuyB1 ARG 410 HA 0.05 0.18 0.86 -0.75 4.34 4.67 3iuyB1 ARG 410 HB2 -0.04 -0.04 -0.28 -0.04 1.90 1.50 3iuyB1 ARG 410 HB3 0.01 0.19 -0.26 -0.04 1.80 1.70 3iuyB1 ARG 410 HG2 0.01 0.19 -0.33 -0.04 1.67 1.50 3iuyB1 ARG 410 HG3 -0.00 -0.10 -0.07 -0.04 1.67 1.45 3iuyB1 ARG 410 HD2 -0.05 -0.12 -0.26 -0.04 3.22 2.75 3iuyB1 ARG 410 HD3 -0.02 0.07 -0.21 -0.04 3.22 3.01 3iuyB1 GLN 411 H -0.03 0.57 0.31 -0.55 8.47 8.78 3iuyB1 GLN 411 HA -0.04 0.11 0.88 -0.75 4.36 4.56 3iuyB1 GLN 411 HB2 0.04 0.05 0.12 -0.04 2.15 2.32 3iuyB1 GLN 411 HB3 -0.17 -0.05 0.13 -0.04 2.02 1.89 3iuyB1 GLN 411 HG2 -0.12 -0.06 -0.20 -0.04 2.40 1.98 3iuyB1 GLN 411 HG3 0.00 0.07 -0.19 -0.04 2.39 2.23 3iuyB1 GLN 411 HE21 0.14 0.21 0.14 -0.04 6.97 7.42 3iuyB1 GLN 411 HE22 0.04 0.21 -0.24 -0.04 7.69 7.66 3iuyB1 THR 412 H -0.10 0.19 0.19 -0.55 8.28 8.00 3iuyB1 THR 412 HA -0.27 0.34 1.08 -0.75 4.39 4.78 3iuyB1 THR 412 HB -0.06 -0.09 0.07 -0.04 4.32 4.20 3iuyB1 THR 412 HG23 -0.09 -0.03 -0.21 -0.04 1.22 0.85 3iuyB1 VAL 413 H -0.30 0.71 0.41 -0.55 8.24 8.51 3iuyB1 VAL 413 HA -0.10 0.19 1.08 -0.75 4.13 4.54 3iuyB1 VAL 413 HB -0.19 -0.08 0.10 -0.04 2.12 1.91 3iuyB1 VAL 413 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 3iuyB1 VAL 413 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 3iuyB1 MET 414 H -0.07 0.83 0.44 -0.55 8.47 9.12 3iuyB1 MET 414 HA -0.08 0.24 1.12 -0.75 4.52 5.04 3iuyB1 MET 414 HB2 -0.01 0.06 -0.13 -0.04 2.15 2.02 3iuyB1 MET 414 HB3 0.01 -0.05 0.07 -0.04 2.03 2.02 3iuyB1 MET 414 HG2 0.04 -0.03 -0.00 -0.04 2.63 2.59 3iuyB1 MET 414 HG3 -0.01 0.02 0.13 -0.04 2.56 2.66 3iuyB1 MET 414 HE3 0.24 -0.00 -0.12 -0.04 2.10 2.18 3iuyB1 THR 415 H -0.03 0.57 0.48 -0.55 8.28 8.75 3iuyB1 THR 415 HA -0.02 0.41 1.24 -0.75 4.39 5.26 3iuyB1 THR 415 HB 0.05 0.06 0.15 -0.04 4.32 4.53 3iuyB1 THR 415 HG23 0.10 0.05 -0.16 -0.04 1.22 1.16 3iuyB1 SER 416 H 0.01 0.77 0.50 -0.55 8.46 9.20 3iuyB1 SER 416 HA 0.07 -0.22 0.63 -0.75 4.49 4.21 3iuyB1 SER 416 HB2 0.14 0.09 -0.10 -0.04 3.95 4.04 3iuyB1 SER 416 HB3 0.17 0.23 0.03 -0.04 3.93 4.33 3iuyB1 ALA 417 H 0.07 -0.02 0.24 -0.55 8.40 8.15 3iuyB1 ALA 417 HA 0.05 0.19 0.44 -0.75 4.34 4.26 3iuyB1 ALA 417 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 3iuyB1 THR 418 H 0.11 -0.02 0.06 -0.55 8.28 7.88 3iuyB1 THR 418 HA 0.15 0.27 0.72 -0.75 4.39 4.78 3iuyB1 THR 418 HB 0.11 -0.01 0.06 -0.04 4.32 4.44 3iuyB1 THR 418 HG23 0.07 0.01 -0.19 -0.04 1.22 1.06 3iuyB1 TRP 419 H 0.28 0.18 -0.01 -0.55 7.97 7.88 3iuyB1 TRP 419 HA 0.04 0.15 0.78 -0.75 4.62 4.84 3iuyB1 TRP 419 HB2 0.12 0.01 -0.21 -0.04 3.23 3.12 3iuyB1 TRP 419 HB3 0.16 0.01 0.10 -0.04 3.23 3.46 3iuyB1 TRP 419 HD1 0.20 -0.00 -0.01 -0.04 7.22 7.37 3iuyB1 TRP 419 HE1 0.12 0.04 -0.06 -0.04 10.20 10.26 3iuyB1 TRP 419 HE3 0.01 -0.02 -0.10 -0.04 7.59 7.43 3iuyB1 TRP 419 HZ2 0.02 0.07 -0.08 -0.04 7.44 7.41 3iuyB1 TRP 419 HZ3 -0.01 0.01 -0.22 -0.04 7.13 6.87 3iuyB1 TRP 419 HH2 -0.01 0.08 -0.09 -0.04 7.19 7.13 3iuyB1 PRO 420 HA -0.08 0.22 0.57 -0.51 4.44 4.64 3iuyB1 PRO 420 HB2 -0.07 -0.10 0.11 -0.04 2.28 2.19 3iuyB1 PRO 420 HB3 -0.02 0.12 0.11 -0.04 2.02 2.19 3iuyB1 PRO 420 HG2 -0.05 -0.15 -0.05 -0.04 2.03 1.74 3iuyB1 PRO 420 HG3 0.00 0.11 0.00 -0.04 2.03 2.10 3iuyB1 PRO 420 HD2 0.08 0.19 -0.12 -0.04 3.68 3.79 3iuyB1 PRO 420 HD3 0.08 0.04 -0.22 -0.04 3.65 3.50 3iuyB1 ASP 421 H -0.13 0.19 0.17 -0.55 8.40 8.09 3iuyB1 ASP 421 HA -0.32 0.17 0.38 -0.75 4.63 4.11 3iuyB1 ASP 421 HB2 -0.10 -0.01 0.12 -0.04 2.71 2.67 3iuyB1 ASP 421 HB3 -0.12 0.07 0.01 -0.04 2.70 2.63 3iuyB1 THR 422 H -0.10 0.07 -0.09 -0.55 8.28 7.61 3iuyB1 THR 422 HA -0.07 0.15 0.42 -0.75 4.39 4.14 3iuyB1 THR 422 HB -0.03 0.05 -0.07 -0.04 4.32 4.23 3iuyB1 THR 422 HG23 -0.04 0.03 0.03 -0.04 1.22 1.20 3iuyB1 VAL 423 H -0.16 0.08 -0.48 -0.55 8.24 7.14 3iuyB1 VAL 423 HA -0.03 0.11 0.53 -0.75 4.13 3.98 3iuyB1 VAL 423 HB -0.08 0.10 0.01 -0.04 2.12 2.11 3iuyB1 VAL 423 HG13 0.24 0.03 -0.15 -0.04 0.97 1.04 3iuyB1 VAL 423 HG23 0.04 -0.03 -0.13 -0.04 0.95 0.78 3iuyB1 ARG 424 H -0.64 0.48 -0.08 -0.55 8.46 7.67 3iuyB1 ARG 424 HA -1.06 0.05 0.38 -0.75 4.34 2.95 3iuyB1 ARG 424 HB2 -0.46 0.01 0.12 -0.04 1.90 1.53 3iuyB1 ARG 424 HB3 -0.39 0.03 -0.04 -0.04 1.80 1.36 3iuyB1 ARG 424 HG2 -2.68 -0.02 -0.04 -0.04 1.67 -1.11 3iuyB1 ARG 424 HG3 -1.52 0.18 -0.15 -0.04 1.67 0.14 3iuyB1 ARG 424 HD2 -0.35 -0.06 -0.06 -0.04 3.22 2.71 3iuyB1 ARG 424 HD3 -0.20 0.03 -0.05 -0.04 3.22 2.96 3iuyB1 GLN 425 H -0.19 0.55 -0.28 -0.55 8.47 8.01 3iuyB1 GLN 425 HA -0.07 0.07 0.35 -0.75 4.36 3.95 3iuyB1 GLN 425 HB2 -0.07 0.01 0.12 -0.04 2.15 2.17 3iuyB1 GLN 425 HB3 -0.04 0.02 -0.06 -0.04 2.02 1.89 3iuyB1 LEU 426 H -0.02 0.35 -0.14 -0.55 8.37 8.01 3iuyB1 LEU 426 HA 0.12 0.04 0.38 -0.75 4.35 4.14 3iuyB1 LEU 426 HB2 0.05 0.01 0.12 -0.04 1.64 1.78 3iuyB1 LEU 426 HB3 0.06 0.06 0.09 -0.04 1.64 1.81 3iuyB1 LEU 426 HG 0.15 0.06 -0.20 -0.04 1.64 1.61 3iuyB1 LEU 426 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.00 3iuyB1 LEU 426 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.80 3iuyB1 ALA 427 H 0.06 0.51 -0.32 -0.55 8.40 8.09 3iuyB1 ALA 427 HA 0.15 0.02 0.38 -0.75 4.34 4.14 3iuyB1 ALA 427 HB3 0.30 0.00 0.02 -0.04 1.41 1.70 3iuyB1 LEU 428 H 0.04 0.57 -0.05 -0.55 8.37 8.39 3iuyB1 LEU 428 HA 0.05 0.07 0.45 -0.75 4.35 4.16 3iuyB1 LEU 428 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 3iuyB1 LEU 428 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 3iuyB1 LEU 428 HG 0.05 0.02 0.04 -0.04 1.64 1.71 3iuyB1 LEU 428 HD13 0.15 0.01 -0.06 -0.04 0.93 0.99 3iuyB1 LEU 428 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3iuyB1 SER 429 H -0.03 0.32 -0.40 -0.55 8.46 7.80 3iuyB1 SER 429 HA -0.14 0.20 0.91 -0.75 4.49 4.69 3iuyB1 SER 429 HB2 -0.41 -0.03 0.10 -0.04 3.95 3.58 3iuyB1 SER 429 HB3 -0.16 -0.07 -0.00 -0.04 3.93 3.65 3iuyB1 TYR 430 H 0.06 0.20 -0.21 -0.55 8.29 7.78 3iuyB1 TYR 430 HA -0.00 0.27 1.00 -0.75 4.56 5.08 3iuyB1 TYR 430 HB2 0.00 0.02 0.00 -0.04 3.06 3.05 3iuyB1 TYR 430 HB3 -0.01 -0.03 0.00 -0.04 2.98 2.90 3iuyB1 TYR 430 HD2 -0.00 0.13 -0.01 -0.04 7.15 7.23 3iuyB1 TYR 430 HE2 -0.00 -0.04 -0.09 -0.04 6.85 6.68 3iuyB1 LEU 431 H 0.07 0.37 0.10 -0.55 8.37 8.36 3iuyB1 LEU 431 HA 0.04 0.15 0.76 -0.75 4.35 4.55 3iuyB1 LEU 431 HB2 0.05 -0.00 -0.02 -0.04 1.64 1.63 3iuyB1 LEU 431 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 3iuyB1 LEU 431 HG 0.09 0.08 0.03 -0.04 1.64 1.80 3iuyB1 LEU 431 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3iuyB1 LEU 431 HD23 0.05 -0.04 -0.30 -0.04 0.89 0.55 3iuyB1 LYS 432 H 0.02 0.19 0.17 -0.55 8.42 8.24 3iuyB1 LYS 432 HA 0.02 0.11 0.85 -0.75 4.32 4.55 3iuyB1 LYS 432 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 3iuyB1 LYS 432 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 3iuyB1 ASP 433 H 0.02 0.12 0.12 -0.55 8.40 8.11 3iuyB1 ASP 433 HA 0.02 -0.04 0.35 -0.75 4.63 4.20 3iuyB1 ASP 433 HB2 0.02 0.09 -0.05 -0.04 2.71 2.72 3iuyB1 ASP 433 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 3iuyB1 PRO 434 HA -0.00 0.33 0.50 -0.51 4.44 4.75 3iuyB1 PRO 434 HB2 -0.01 0.05 -0.15 -0.04 2.28 2.13 3iuyB1 PRO 434 HB3 0.01 -0.02 -0.20 -0.04 2.02 1.78 3iuyB1 PRO 434 HG2 0.04 -0.07 -0.15 -0.04 2.03 1.81 3iuyB1 PRO 434 HG3 0.06 0.07 -0.17 -0.04 2.03 1.95 3iuyB1 PRO 434 HD2 0.03 0.01 -0.10 -0.04 3.68 3.58 3iuyB1 PRO 434 HD3 0.03 0.18 -0.29 -0.04 3.65 3.54 3iuyB1 MET 435 H -0.03 0.59 0.35 -0.55 8.47 8.83 3iuyB1 MET 435 HA -0.04 0.07 0.94 -0.75 4.52 4.74 3iuyB1 MET 435 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 3iuyB1 MET 435 HB3 -0.04 0.03 0.17 -0.04 2.03 2.15 3iuyB1 MET 435 HG2 -0.01 -0.08 0.15 -0.04 2.63 2.65 3iuyB1 MET 435 HG3 -0.01 0.06 -0.02 -0.04 2.56 2.56 3iuyB1 MET 435 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3iuyB1 ILE 436 H -0.11 0.52 0.32 -0.55 8.25 8.43 3iuyB1 ILE 436 HA -0.31 0.31 0.95 -0.75 4.18 4.38 3iuyB1 ILE 436 HB -0.39 0.02 -0.14 -0.04 1.89 1.33 3iuyB1 ILE 436 HG12 -1.26 -0.05 -0.30 -0.04 1.49 -0.16 3iuyB1 ILE 436 HG13 -0.85 0.09 -0.05 -0.04 1.21 0.36 3iuyB1 ILE 436 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.68 3iuyB1 ILE 436 HD13 -1.60 -0.02 -0.14 -0.04 0.88 -0.92 3iuyB1 VAL 437 H -0.33 0.65 0.37 -0.55 8.24 8.38 3iuyB1 VAL 437 HA -0.15 0.38 1.12 -0.75 4.13 4.74 3iuyB1 VAL 437 HB -0.15 -0.15 0.13 -0.04 2.12 1.91 3iuyB1 VAL 437 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.70 3iuyB1 VAL 437 HG23 -0.10 0.02 -0.17 -0.04 0.95 0.66 3iuyB1 TYR 438 H 0.04 0.75 0.32 -0.55 8.29 8.85 3iuyB1 TYR 438 HA -0.11 0.14 1.03 -0.75 4.56 4.87 3iuyB1 TYR 438 HB2 -0.07 -0.08 0.16 -0.04 3.06 3.03 3iuyB1 TYR 438 HB3 -0.06 0.08 0.04 -0.04 2.98 3.00 3iuyB1 TYR 438 HD2 -0.09 0.03 -0.07 -0.04 7.15 6.98 3iuyB1 TYR 438 HE2 -0.16 -0.02 -0.11 -0.04 6.85 6.53 3iuyB1 VAL 439 H 0.04 0.49 0.22 -0.55 8.24 8.44 3iuyB1 VAL 439 HA -0.00 0.11 0.44 -0.75 4.13 3.92 3iuyB1 VAL 439 HB 0.02 0.00 0.19 -0.04 2.12 2.29 3iuyB1 VAL 439 HG13 -0.00 0.00 0.09 -0.04 0.97 1.01 3iuyB1 VAL 439 HG23 -0.02 0.02 0.12 -0.04 0.95 1.03