============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 6 1.000 27.537 48.055 17.822 -99.200 -91.000 PHE 8 1.000 30.804 42.485 19.703 -99.200 -91.000 HIS 33 0.900 40.987 60.768 10.362 -99.200 -91.000 PHE 40 1.000 37.645 51.370 25.072 -99.200 -91.000 TRP 42 1.040 36.688 47.318 30.310 -99.200 -91.000 TRP6 42 1.020 35.152 45.836 29.296 -99.200 -91.000 TYR 43 0.840 32.725 51.195 36.018 -99.200 -91.000 HIS 50 0.900 41.393 50.586 37.825 -99.200 -91.000 TYR 61 0.840 36.072 50.903 2.027 -99.200 -91.000 TYR 65 0.840 41.099 56.761 13.734 -99.200 -91.000 HIS 75 0.900 38.131 30.145 32.619 -99.200 -91.000 TRP 78 1.040 29.875 34.239 30.926 -99.200 -91.000 TRP6 78 1.020 29.357 36.392 30.138 -99.200 -91.000 TYR 84 0.840 32.116 40.091 33.486 -99.200 -91.000 TYR 114 0.840 19.375 11.758 22.278 -99.200 -91.000 PHE 137 1.000 21.608 23.442 23.646 -99.200 -91.000 TYR 138 0.840 17.988 28.705 29.772 -99.200 -91.000 TRP 146 1.040 30.842 16.682 14.099 -99.200 -91.000 TRP6 146 1.020 29.613 14.656 14.124 -99.200 -91.000 TYR 156 0.840 32.894 20.986 13.180 -99.200 -91.000 PHE 169 1.000 17.692 28.412 23.689 -99.200 -91.000 PHE 170 1.000 15.722 22.180 17.768 -99.200 -91.000 TYR 172 0.840 18.856 18.272 14.258 -99.200 -91.000 TRP 182 1.040 28.729 5.691 7.102 -99.200 -91.000 TRP6 182 1.020 28.702 6.000 9.450 -99.200 -91.000 PHE 188 1.000 33.915 9.493 10.728 -99.200 -91.000 HIS 194 0.900 24.728 23.645 28.484 -99.200 -91.000 HIS 198 0.900 31.279 14.976 36.265 -99.200 -91.000 HIS 200 0.900 32.153 23.460 32.756 -99.200 -91.000 TYR 201 0.840 34.441 16.128 26.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqoB1 GLY 236 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 1oqoB1 GLY 236 HA3 0.01 -0.16 0.25 -0.51 4.01 3.60 1oqoB1 GLY 237 H 0.01 -0.05 0.08 -0.55 8.43 7.92 1oqoB1 GLY 237 HA2 -0.01 -0.07 0.44 -0.51 4.01 3.86 1oqoB1 GLY 237 HA3 -0.01 0.27 0.79 -0.51 4.01 4.55 1oqoB1 PRO 238 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1oqoB1 PRO 238 HB2 -0.04 -0.00 -0.11 -0.04 2.28 2.09 1oqoB1 PRO 238 HB3 -0.00 -0.05 -0.10 -0.04 2.02 1.82 1oqoB1 PRO 238 HG2 -0.05 0.05 -0.03 -0.04 2.03 1.96 1oqoB1 PRO 238 HG3 -0.04 -0.07 0.02 -0.04 2.03 1.90 1oqoB1 PRO 238 HD2 -0.02 0.20 0.20 -0.04 3.68 4.01 1oqoB1 PRO 238 HD3 -0.01 -0.02 0.25 -0.04 3.65 3.83 1oqoB1 SER 239 H 0.00 0.23 0.18 -0.55 8.46 8.32 1oqoB1 SER 239 HA -0.13 0.22 0.85 -0.75 4.49 4.67 1oqoB1 SER 239 HB2 0.01 -0.10 -0.00 -0.04 3.95 3.81 1oqoB1 SER 239 HB3 -0.33 0.01 0.00 -0.04 3.93 3.57 1oqoB1 VAL 240 H -0.38 0.25 0.18 -0.55 8.24 7.75 1oqoB1 VAL 240 HA -0.11 0.31 1.13 -0.75 4.13 4.71 1oqoB1 VAL 240 HB -0.18 -0.02 -0.04 -0.04 2.12 1.83 1oqoB1 VAL 240 HG13 -0.07 -0.00 -0.32 -0.04 0.97 0.53 1oqoB1 VAL 240 HG23 -0.11 -0.01 -0.30 -0.04 0.95 0.49 1oqoB1 PHE 241 H 0.09 0.82 0.35 -0.55 8.34 9.05 1oqoB1 PHE 241 HA -0.15 0.12 0.80 -0.75 4.62 4.63 1oqoB1 PHE 241 HB2 0.07 -0.04 0.08 -0.04 3.15 3.23 1oqoB1 PHE 241 HB3 -0.43 0.03 0.00 -0.04 3.06 2.62 1oqoB1 PHE 241 HD2 0.02 0.01 -0.07 -0.04 7.28 7.19 1oqoB1 PHE 241 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 1oqoB1 PHE 241 HZ 0.03 -0.00 -0.07 -0.04 7.32 7.24 1oqoB1 LEU 242 H -0.17 0.21 0.14 -0.55 8.37 8.00 1oqoB1 LEU 242 HA 0.01 0.22 0.97 -0.75 4.35 4.80 1oqoB1 LEU 242 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1oqoB1 LEU 242 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 1oqoB1 LEU 242 HG -0.04 -0.05 -0.14 -0.04 1.64 1.37 1oqoB1 LEU 242 HD13 0.14 -0.03 -0.34 -0.04 0.93 0.67 1oqoB1 LEU 242 HD23 0.30 0.03 -0.29 -0.04 0.89 0.90 1oqoB1 PHE 243 H 0.21 0.84 0.37 -0.55 8.34 9.20 1oqoB1 PHE 243 HA 0.07 0.24 1.03 -0.75 4.62 5.20 1oqoB1 PHE 243 HB2 0.02 -0.10 0.14 -0.04 3.15 3.16 1oqoB1 PHE 243 HB3 -0.01 0.11 0.06 -0.04 3.06 3.17 1oqoB1 PHE 243 HD2 0.05 0.08 -0.03 -0.04 7.28 7.34 1oqoB1 PHE 243 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 1oqoB1 PHE 243 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.09 1oqoB1 PRO 244 HA -0.23 0.06 0.49 -0.51 4.44 4.25 1oqoB1 PRO 244 HB2 -0.22 0.09 0.03 -0.04 2.28 2.14 1oqoB1 PRO 244 HB3 0.16 -0.01 0.05 -0.04 2.02 2.18 1oqoB1 PRO 244 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 1oqoB1 PRO 244 HG3 0.08 0.02 0.08 -0.04 2.03 2.17 1oqoB1 PRO 244 HD2 0.21 0.05 0.24 -0.04 3.68 4.14 1oqoB1 PRO 244 HD3 0.10 0.20 0.26 -0.04 3.65 4.17 1oqoB1 PRO 245 HA -0.31 0.21 0.59 -0.51 4.44 4.42 1oqoB1 PRO 245 HB2 -0.52 0.01 -0.06 -0.04 2.28 1.68 1oqoB1 PRO 245 HB3 -0.50 -0.15 0.05 -0.04 2.02 1.38 1oqoB1 PRO 245 HG2 -1.60 0.02 -0.10 -0.04 2.03 0.31 1oqoB1 PRO 245 HG3 -1.31 0.01 -0.11 -0.04 2.03 0.57 1oqoB1 PRO 245 HD2 -2.04 0.07 0.11 -0.04 3.68 1.77 1oqoB1 PRO 245 HD3 -0.95 0.13 -0.03 -0.04 3.65 2.76 1oqoB1 LYS 246 H -0.22 0.08 0.15 -0.55 8.42 7.89 1oqoB1 LYS 246 HA -0.14 0.25 0.58 -0.75 4.32 4.26 1oqoB1 LYS 246 HB2 -0.12 -0.11 0.10 -0.04 1.87 1.71 1oqoB1 LYS 246 HB3 -0.09 0.01 0.05 -0.04 1.79 1.72 1oqoB1 LYS 246 HG2 -0.12 0.01 0.06 -0.04 1.46 1.37 1oqoB1 LYS 246 HG3 -0.09 0.01 0.03 -0.04 1.46 1.37 1oqoB1 LYS 246 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1oqoB1 LYS 246 HD3 -0.08 0.09 -0.03 -0.04 1.68 1.62 1oqoB1 LYS 246 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.87 1oqoB1 LYS 246 HE3 -0.09 0.06 -0.03 -0.04 2.99 2.89 1oqoB1 PRO 247 HA -0.11 0.07 0.26 -0.51 4.44 4.15 1oqoB1 PRO 247 HB2 -0.06 0.03 -0.13 -0.04 2.28 2.08 1oqoB1 PRO 247 HB3 -0.06 0.03 -0.17 -0.04 2.02 1.78 1oqoB1 PRO 247 HG2 -0.04 0.16 0.14 -0.04 2.03 2.24 1oqoB1 PRO 247 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1oqoB1 PRO 247 HD2 -0.07 0.09 0.21 -0.04 3.68 3.86 1oqoB1 PRO 247 HD3 -0.10 0.31 0.28 -0.04 3.65 4.10 1oqoB1 LYS 248 H -0.06 0.15 -0.26 -0.55 8.42 7.70 1oqoB1 LYS 248 HA -0.04 0.12 0.33 -0.75 4.32 3.98 1oqoB1 LYS 248 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1oqoB1 LYS 248 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.66 1oqoB1 LYS 248 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.21 1oqoB1 LYS 248 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1oqoB1 LYS 248 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1oqoB1 LYS 248 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1oqoB1 LYS 248 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1oqoB1 LYS 248 HE3 0.04 0.02 -0.10 -0.04 2.99 2.91 1oqoB1 ASP 249 H -0.11 0.41 -0.45 -0.55 8.40 7.71 1oqoB1 ASP 249 HA -0.05 0.07 0.46 -0.75 4.63 4.35 1oqoB1 ASP 249 HB2 -0.18 0.17 0.13 -0.04 2.71 2.79 1oqoB1 ASP 249 HB3 -0.20 -0.04 -0.24 -0.04 2.70 2.19 1oqoB1 THR 250 H -0.16 0.36 -0.12 -0.55 8.28 7.81 1oqoB1 THR 250 HA -0.23 0.08 0.48 -0.75 4.39 3.97 1oqoB1 THR 250 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 1oqoB1 THR 250 HG23 -0.51 0.02 -0.18 -0.04 1.22 0.50 1oqoB1 LEU 251 H -0.04 0.17 -0.48 -0.55 8.37 7.48 1oqoB1 LEU 251 HA -0.10 0.11 0.59 -0.75 4.35 4.20 1oqoB1 LEU 251 HB2 -0.05 0.03 -0.04 -0.04 1.64 1.53 1oqoB1 LEU 251 HB3 -0.11 0.03 -0.06 -0.04 1.64 1.46 1oqoB1 LEU 251 HG -0.15 0.01 -0.15 -0.04 1.64 1.30 1oqoB1 LEU 251 HD13 -0.13 -0.04 -0.38 -0.04 0.93 0.34 1oqoB1 LEU 251 HD23 -0.69 -0.00 -0.18 -0.04 0.89 -0.02 1oqoB1 MET 252 H 0.09 0.24 -0.23 -0.55 8.47 8.03 1oqoB1 MET 252 HA 0.07 0.17 0.91 -0.75 4.52 4.92 1oqoB1 MET 252 HB2 0.04 0.28 0.17 -0.04 2.15 2.60 1oqoB1 MET 252 HB3 0.04 -0.24 -0.00 -0.04 2.03 1.79 1oqoB1 MET 252 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.56 1oqoB1 MET 252 HG3 0.02 0.00 0.06 -0.04 2.56 2.60 1oqoB1 MET 252 HE3 0.09 0.03 -0.07 -0.04 2.10 2.11 1oqoB1 ILE 253 H -0.03 0.19 0.14 -0.55 8.25 8.00 1oqoB1 ILE 253 HA -0.52 0.14 0.43 -0.75 4.18 3.47 1oqoB1 ILE 253 HB -0.16 0.01 0.10 -0.04 1.89 1.80 1oqoB1 ILE 253 HG12 -0.13 -0.03 0.03 -0.04 1.49 1.31 1oqoB1 ILE 253 HG13 -0.12 0.04 0.04 -0.04 1.21 1.12 1oqoB1 ILE 253 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1oqoB1 ILE 253 HD13 -0.48 0.01 0.08 -0.04 0.88 0.46 1oqoB1 SER 254 H 0.00 -0.04 -0.29 -0.55 8.46 7.58 1oqoB1 SER 254 HA -0.00 0.06 0.39 -0.75 4.49 4.18 1oqoB1 SER 254 HB2 0.00 0.02 -0.10 -0.04 3.95 3.83 1oqoB1 SER 254 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.93 1oqoB1 ARG 255 H 0.09 0.20 -0.41 -0.55 8.46 7.79 1oqoB1 ARG 255 HA 0.01 0.13 0.74 -0.75 4.34 4.46 1oqoB1 ARG 255 HB2 0.04 0.06 0.11 -0.04 1.90 2.06 1oqoB1 ARG 255 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.73 1oqoB1 ARG 255 HG2 -0.03 -0.05 -0.03 -0.04 1.67 1.52 1oqoB1 ARG 255 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 1oqoB1 ARG 255 HD2 0.00 0.12 -0.08 -0.04 3.22 3.23 1oqoB1 ARG 255 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.98 1oqoB1 THR 256 H -0.05 0.07 0.05 -0.55 8.28 7.80 1oqoB1 THR 256 HA -0.08 0.28 0.96 -0.75 4.39 4.81 1oqoB1 THR 256 HB -0.08 -0.07 0.16 -0.04 4.32 4.30 1oqoB1 THR 256 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.10 1oqoB1 PRO 257 HA -0.26 -0.05 0.42 -0.51 4.44 4.03 1oqoB1 PRO 257 HB2 -0.38 -0.02 -0.17 -0.04 2.28 1.68 1oqoB1 PRO 257 HB3 -0.37 -0.03 -0.34 -0.04 2.02 1.23 1oqoB1 PRO 257 HG2 -0.38 0.18 -0.05 -0.04 2.03 1.74 1oqoB1 PRO 257 HG3 -0.81 -0.02 -0.09 -0.04 2.03 1.06 1oqoB1 PRO 257 HD2 -0.49 0.14 0.22 -0.04 3.68 3.51 1oqoB1 PRO 257 HD3 -0.69 0.46 -0.10 -0.04 3.65 3.29 1oqoB1 GLU 258 H -0.30 0.14 0.20 -0.55 8.60 8.09 1oqoB1 GLU 258 HA -0.29 0.11 0.60 -0.75 4.29 3.96 1oqoB1 GLU 258 HB2 -0.20 0.03 -0.26 -0.04 2.09 1.61 1oqoB1 GLU 258 HB3 -0.19 0.10 -0.25 -0.04 1.99 1.62 1oqoB1 GLU 258 HG2 -0.17 -0.09 -0.09 -0.04 2.34 1.95 1oqoB1 GLU 258 HG3 -0.14 -0.02 -0.23 -0.04 2.34 1.91 1oqoB1 VAL 259 H -0.32 0.68 0.24 -0.55 8.24 8.30 1oqoB1 VAL 259 HA -0.10 0.36 0.79 -0.75 4.13 4.43 1oqoB1 VAL 259 HB -0.20 -0.06 0.09 -0.04 2.12 1.90 1oqoB1 VAL 259 HG13 0.35 0.02 -0.21 -0.04 0.97 1.10 1oqoB1 VAL 259 HG23 -0.37 -0.02 -0.12 -0.04 0.95 0.40 1oqoB1 THR 260 H 0.16 0.49 0.21 -0.55 8.28 8.60 1oqoB1 THR 260 HA 0.17 0.21 1.13 -0.75 4.39 5.15 1oqoB1 THR 260 HB 0.29 -0.05 0.08 -0.04 4.32 4.61 1oqoB1 THR 260 HG23 0.11 -0.00 -0.20 -0.04 1.22 1.09 1oqoB1 CYS 261 H 0.40 0.75 0.33 -0.55 8.50 9.43 1oqoB1 CYS 261 HA 0.22 0.20 0.96 -0.75 4.58 5.21 1oqoB1 CYS 261 HB2 0.06 -0.03 -0.03 -0.04 2.97 2.93 1oqoB1 CYS 261 HB3 0.25 -0.06 0.18 -0.04 2.97 3.30 1oqoB1 VAL 262 H 0.31 0.83 0.38 -0.55 8.24 9.21 1oqoB1 VAL 262 HA 0.28 0.18 1.01 -0.75 4.13 4.84 1oqoB1 VAL 262 HB 0.54 -0.00 0.11 -0.04 2.12 2.73 1oqoB1 VAL 262 HG13 0.23 -0.02 -0.22 -0.04 0.97 0.92 1oqoB1 VAL 262 HG23 0.29 -0.00 -0.16 -0.04 0.95 1.03 1oqoB1 VAL 263 H 0.25 0.70 0.37 -0.55 8.24 9.02 1oqoB1 VAL 263 HA 0.08 0.29 1.05 -0.75 4.13 4.80 1oqoB1 VAL 263 HB 0.12 -0.10 0.16 -0.04 2.12 2.26 1oqoB1 VAL 263 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.75 1oqoB1 VAL 263 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1oqoB1 VAL 264 H 0.10 0.68 0.31 -0.55 8.24 8.78 1oqoB1 VAL 264 HA 0.13 0.25 1.08 -0.75 4.13 4.84 1oqoB1 VAL 264 HB 0.14 -0.09 0.16 -0.04 2.12 2.30 1oqoB1 VAL 264 HG13 0.22 0.00 -0.25 -0.04 0.97 0.90 1oqoB1 VAL 264 HG23 0.26 0.03 -0.12 -0.04 0.95 1.07 1oqoB1 ASP 265 H 0.11 0.18 0.20 -0.55 8.40 8.34 1oqoB1 ASP 265 HA 0.09 -0.02 0.33 -0.75 4.63 4.27 1oqoB1 ASP 265 HB2 0.06 0.01 -0.28 -0.04 2.71 2.46 1oqoB1 ASP 265 HB3 0.05 0.04 0.12 -0.04 2.70 2.87 1oqoB1 VAL 266 H 0.13 0.23 -0.31 -0.55 8.24 7.74 1oqoB1 VAL 266 HA 0.03 0.13 0.55 -0.75 4.13 4.08 1oqoB1 VAL 266 HB 0.15 -0.15 -0.18 -0.04 2.12 1.90 1oqoB1 VAL 266 HG13 -0.07 0.05 -0.27 -0.04 0.97 0.64 1oqoB1 VAL 266 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 1oqoB1 SER 267 H 0.01 0.18 0.14 -0.55 8.46 8.25 1oqoB1 SER 267 HA 0.08 0.02 0.30 -0.75 4.49 4.14 1oqoB1 SER 267 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 1oqoB1 SER 267 HB3 0.00 0.11 0.19 -0.04 3.93 4.19 1oqoB1 HIS 268 H 0.20 0.16 0.13 -0.55 8.41 8.36 1oqoB1 HIS 268 HA 0.10 0.12 0.30 -0.75 4.63 4.39 1oqoB1 HIS 268 HB2 0.11 0.08 0.14 -0.04 3.26 3.55 1oqoB1 HIS 268 HB3 0.06 -0.03 -0.01 -0.04 3.20 3.18 1oqoB1 HIS 268 HD2 0.14 0.08 -0.15 -0.04 6.97 6.99 1oqoB1 HIS 268 HE1 0.10 -0.02 -0.01 -0.04 7.75 7.78 1oqoB1 GLU 269 H 0.07 -0.07 -0.32 -0.55 8.60 7.74 1oqoB1 GLU 269 HA 0.05 0.16 0.61 -0.75 4.29 4.36 1oqoB1 GLU 269 HB2 0.02 -0.07 0.05 -0.04 2.09 2.04 1oqoB1 GLU 269 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 1oqoB1 GLU 269 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 1oqoB1 GLU 269 HG3 0.07 0.04 -0.08 -0.04 2.34 2.33 1oqoB1 ASP 270 H -0.02 -0.04 -0.16 -0.55 8.40 7.65 1oqoB1 ASP 270 HA -0.05 0.20 0.82 -0.75 4.63 4.84 1oqoB1 ASP 270 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.79 1oqoB1 ASP 270 HB3 -0.04 -0.07 0.18 -0.04 2.70 2.73 1oqoB1 PRO 271 HA -0.18 0.12 0.54 -0.51 4.44 4.40 1oqoB1 PRO 271 HB2 -0.48 -0.07 -0.02 -0.04 2.28 1.67 1oqoB1 PRO 271 HB3 -0.73 0.08 -0.13 -0.04 2.02 1.19 1oqoB1 PRO 271 HG2 -0.28 -0.04 -0.08 -0.04 2.03 1.59 1oqoB1 PRO 271 HG3 -0.35 0.23 -0.22 -0.04 2.03 1.65 1oqoB1 PRO 271 HD2 -0.12 -0.02 0.04 -0.04 3.68 3.55 1oqoB1 PRO 271 HD3 -0.11 0.68 -0.76 -0.04 3.65 3.42 1oqoB1 GLU 272 H -0.09 0.04 -0.32 -0.55 8.60 7.69 1oqoB1 GLU 272 HA -0.06 0.07 0.50 -0.75 4.29 4.05 1oqoB1 GLU 272 HB2 -0.05 0.01 0.07 -0.04 2.09 2.09 1oqoB1 GLU 272 HB3 -0.05 -0.08 0.12 -0.04 1.99 1.94 1oqoB1 GLU 272 HG2 -0.03 -0.03 -0.12 -0.04 2.34 2.12 1oqoB1 GLU 272 HG3 -0.03 0.08 -0.17 -0.04 2.34 2.19 1oqoB1 VAL 273 H -0.04 0.22 0.24 -0.55 8.24 8.11 1oqoB1 VAL 273 HA -0.14 0.28 0.93 -0.75 4.13 4.44 1oqoB1 VAL 273 HB -0.05 -0.02 0.05 -0.04 2.12 2.05 1oqoB1 VAL 273 HG13 -0.57 -0.02 -0.28 -0.04 0.97 0.06 1oqoB1 VAL 273 HG23 -0.09 0.03 -0.27 -0.04 0.95 0.57 1oqoB1 LYS 274 H -0.21 0.53 0.24 -0.55 8.42 8.43 1oqoB1 LYS 274 HA 0.03 0.15 1.04 -0.75 4.32 4.79 1oqoB1 LYS 274 HB2 -0.02 -0.01 -0.15 -0.04 1.87 1.65 1oqoB1 LYS 274 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 1oqoB1 LYS 274 HG2 0.08 0.05 0.03 -0.04 1.46 1.58 1oqoB1 LYS 274 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.41 1oqoB1 LYS 274 HD2 -0.00 -0.06 -0.15 -0.04 1.69 1.44 1oqoB1 LYS 274 HD3 0.04 0.11 -0.25 -0.04 1.68 1.55 1oqoB1 LYS 274 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 1oqoB1 LYS 274 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1oqoB1 PHE 275 H 0.36 0.14 0.14 -0.55 8.34 8.43 1oqoB1 PHE 275 HA -0.10 0.39 0.96 -0.75 4.62 5.11 1oqoB1 PHE 275 HB2 0.10 -0.04 -0.01 -0.04 3.15 3.16 1oqoB1 PHE 275 HB3 -0.20 -0.00 -0.04 -0.04 3.06 2.77 1oqoB1 PHE 275 HD2 -0.06 -0.00 -0.09 -0.04 7.28 7.09 1oqoB1 PHE 275 HE2 0.04 0.07 -0.18 -0.04 7.38 7.27 1oqoB1 PHE 275 HZ 0.07 0.06 -0.39 -0.04 7.32 7.02 1oqoB1 ASN 276 H -0.10 0.43 0.39 -0.55 8.53 8.71 1oqoB1 ASN 276 HA -0.04 0.13 0.81 -0.75 4.76 4.90 1oqoB1 ASN 276 HB2 0.04 -0.01 0.11 -0.04 2.88 2.99 1oqoB1 ASN 276 HB3 -0.19 -0.00 0.00 -0.04 2.79 2.56 1oqoB1 ASN 276 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.99 1oqoB1 ASN 276 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.70 1oqoB1 TRP 277 H -0.13 0.25 0.23 -0.55 7.97 7.77 1oqoB1 TRP 277 HA -0.07 0.43 1.19 -0.75 4.62 5.42 1oqoB1 TRP 277 HB2 -0.14 0.03 0.10 -0.04 3.23 3.18 1oqoB1 TRP 277 HB3 -0.03 0.02 -0.06 -0.04 3.23 3.11 1oqoB1 TRP 277 HD1 -0.04 0.01 -0.22 -0.04 7.22 6.93 1oqoB1 TRP 277 HE1 -0.16 -0.04 -0.23 -0.04 10.20 9.73 1oqoB1 TRP 277 HE3 0.14 0.06 -0.15 -0.04 7.59 7.60 1oqoB1 TRP 277 HZ2 -0.05 0.05 -0.15 -0.04 7.44 7.25 1oqoB1 TRP 277 HZ3 0.13 0.00 -0.26 -0.04 7.13 6.96 1oqoB1 TRP 277 HH2 0.04 -0.03 -0.39 -0.04 7.19 6.78 1oqoB1 TYR 278 H 0.37 0.51 0.32 -0.55 8.29 8.93 1oqoB1 TYR 278 HA 0.08 0.34 0.80 -0.75 4.56 5.03 1oqoB1 TYR 278 HB2 0.04 -0.12 -0.15 -0.04 3.06 2.79 1oqoB1 TYR 278 HB3 0.03 0.05 -0.67 -0.04 2.98 2.35 1oqoB1 TYR 278 HD2 0.01 0.09 -0.21 -0.04 7.15 7.00 1oqoB1 TYR 278 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1oqoB1 VAL 279 H 0.13 0.86 0.11 -0.55 8.24 8.78 1oqoB1 VAL 279 HA -0.08 0.31 1.04 -0.75 4.13 4.64 1oqoB1 VAL 279 HB 0.03 0.03 0.13 -0.04 2.12 2.27 1oqoB1 VAL 279 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 1oqoB1 VAL 279 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 1oqoB1 ASP 280 H -0.10 0.71 0.23 -0.55 8.40 8.69 1oqoB1 ASP 280 HA -0.06 0.02 0.37 -0.75 4.63 4.21 1oqoB1 ASP 280 HB2 -0.06 0.09 -0.38 -0.04 2.71 2.32 1oqoB1 ASP 280 HB3 -0.04 0.02 0.31 -0.04 2.70 2.95 1oqoB1 GLY 281 H 0.03 0.08 -0.34 -0.55 8.43 7.65 1oqoB1 GLY 281 HA2 -0.04 -0.01 0.24 -0.51 4.01 3.69 1oqoB1 GLY 281 HA3 -0.01 0.16 0.51 -0.51 4.01 4.17 1oqoB1 VAL 282 H 0.06 0.46 -0.44 -0.55 8.24 7.78 1oqoB1 VAL 282 HA 0.13 0.06 0.63 -0.75 4.13 4.18 1oqoB1 VAL 282 HB 0.06 0.01 0.10 -0.04 2.12 2.24 1oqoB1 VAL 282 HG13 0.06 0.03 0.05 -0.04 0.97 1.07 1oqoB1 VAL 282 HG23 0.04 0.04 0.06 -0.04 0.95 1.05 1oqoB1 GLU 283 H 0.17 0.08 0.21 -0.55 8.60 8.52 1oqoB1 GLU 283 HA -0.18 0.28 0.71 -0.75 4.29 4.34 1oqoB1 GLU 283 HB2 0.08 -0.02 0.14 -0.04 2.09 2.26 1oqoB1 GLU 283 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1oqoB1 GLU 283 HG2 -0.64 0.01 0.02 -0.04 2.34 1.69 1oqoB1 GLU 283 HG3 -0.68 0.21 0.20 -0.04 2.34 2.03 1oqoB1 VAL 284 H -0.27 0.68 0.43 -0.55 8.24 8.53 1oqoB1 VAL 284 HA -0.05 0.11 0.73 -0.75 4.13 4.16 1oqoB1 VAL 284 HB -0.02 -0.10 0.04 -0.04 2.12 2.00 1oqoB1 VAL 284 HG13 0.03 0.04 -0.22 -0.04 0.97 0.78 1oqoB1 VAL 284 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 1oqoB1 HIS 285 H 0.09 0.16 0.12 -0.55 8.41 8.25 1oqoB1 HIS 285 HA 0.03 0.22 1.04 -0.75 4.63 5.17 1oqoB1 HIS 285 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 1oqoB1 HIS 285 HB3 0.02 0.05 0.20 -0.04 3.20 3.42 1oqoB1 HIS 285 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 1oqoB1 HIS 285 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 1oqoB1 ASN 286 H -0.04 0.08 -0.05 -0.55 8.53 7.98 1oqoB1 ASN 286 HA -0.01 0.28 0.88 -0.75 4.76 5.16 1oqoB1 ASN 286 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 1oqoB1 ASN 286 HB3 -0.02 0.03 0.09 -0.04 2.79 2.84 1oqoB1 ASN 286 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.91 1oqoB1 ASN 286 HD22 -0.13 0.06 -0.12 -0.04 7.74 7.50 1oqoB1 ALA 287 H -0.10 -0.01 -0.28 -0.55 8.40 7.46 1oqoB1 ALA 287 HA -0.34 0.13 0.51 -0.75 4.34 3.88 1oqoB1 ALA 287 HB3 -0.36 -0.02 -0.12 -0.04 1.41 0.87 1oqoB1 LYS 288 H -0.17 0.56 0.27 -0.55 8.42 8.52 1oqoB1 LYS 288 HA -0.05 0.17 0.87 -0.75 4.32 4.56 1oqoB1 LYS 288 HB2 -0.10 0.04 0.18 -0.04 1.87 1.95 1oqoB1 LYS 288 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1oqoB1 LYS 288 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 1oqoB1 LYS 288 HG3 -0.04 0.10 0.05 -0.04 1.46 1.52 1oqoB1 LYS 288 HD2 -0.08 0.07 -0.04 -0.04 1.69 1.59 1oqoB1 LYS 288 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 1oqoB1 LYS 288 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1oqoB1 LYS 288 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.93 1oqoB1 THR 289 H -0.02 0.20 0.09 -0.55 8.28 8.00 1oqoB1 THR 289 HA -0.13 0.10 1.03 -0.75 4.39 4.63 1oqoB1 THR 289 HB 0.02 -0.02 0.12 -0.04 4.32 4.41 1oqoB1 THR 289 HG23 0.10 0.02 -0.18 -0.04 1.22 1.11 1oqoB1 LYS 290 H -0.03 0.75 0.42 -0.55 8.42 9.02 1oqoB1 LYS 290 HA 0.01 0.13 0.71 -0.75 4.32 4.42 1oqoB1 LYS 290 HB2 0.02 -0.03 0.15 -0.04 1.87 1.96 1oqoB1 LYS 290 HB3 0.02 0.09 0.05 -0.04 1.79 1.92 1oqoB1 LYS 290 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 1oqoB1 LYS 290 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1oqoB1 LYS 290 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.55 1oqoB1 LYS 290 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1oqoB1 LYS 290 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1oqoB1 LYS 290 HE3 -0.03 -0.00 -0.10 -0.04 2.99 2.82 1oqoB1 PRO 291 HA 0.07 -0.00 0.56 -0.51 4.44 4.56 1oqoB1 PRO 291 HB2 0.05 0.06 0.09 -0.04 2.28 2.43 1oqoB1 PRO 291 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 1oqoB1 PRO 291 HG2 0.03 0.02 0.11 -0.04 2.03 2.14 1oqoB1 PRO 291 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1oqoB1 PRO 291 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1oqoB1 PRO 291 HD3 0.02 0.14 0.29 -0.04 3.65 4.06 1oqoB1 ARG 292 H 0.11 0.06 0.22 -0.55 8.46 8.30 1oqoB1 ARG 292 HA 0.16 0.21 0.53 -0.75 4.34 4.49 1oqoB1 ARG 292 HB2 0.50 -0.10 -0.06 -0.04 1.90 2.20 1oqoB1 ARG 292 HB3 0.16 0.01 0.09 -0.04 1.80 2.02 1oqoB1 ARG 292 HG2 0.13 -0.08 0.11 -0.04 1.67 1.79 1oqoB1 ARG 292 HG3 0.50 -0.03 -0.15 -0.04 1.67 1.95 1oqoB1 ARG 292 HD2 -0.39 0.00 -0.05 -0.04 3.22 2.74 1oqoB1 ARG 292 HD3 -0.06 0.05 0.03 -0.04 3.22 3.20 1oqoB1 GLU 293 H 0.11 0.59 0.40 -0.55 8.60 9.15 1oqoB1 GLU 293 HA -0.01 0.16 1.02 -0.75 4.29 4.70 1oqoB1 GLU 293 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 1oqoB1 GLU 293 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.84 1oqoB1 GLU 293 HG2 0.02 0.06 -0.03 -0.04 2.34 2.34 1oqoB1 GLU 293 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1oqoB1 GLU 294 H -0.18 0.17 0.13 -0.55 8.60 8.18 1oqoB1 GLU 294 HA -0.72 0.10 0.55 -0.75 4.29 3.46 1oqoB1 GLU 294 HB2 -0.13 -0.03 0.17 -0.04 2.09 2.05 1oqoB1 GLU 294 HB3 -0.20 0.07 0.05 -0.04 1.99 1.87 1oqoB1 GLU 294 HG2 -0.96 0.01 -0.03 -0.04 2.34 1.32 1oqoB1 GLU 294 HG3 -0.19 -0.00 0.06 -0.04 2.34 2.18 1oqoB1 GLN 295 H -0.16 0.60 0.33 -0.55 8.47 8.69 1oqoB1 GLN 295 HA 0.01 0.10 0.41 -0.75 4.36 4.12 1oqoB1 GLN 295 HB2 0.01 -0.07 -0.01 -0.04 2.15 2.03 1oqoB1 GLN 295 HB3 0.07 -0.24 0.07 -0.04 2.02 1.87 1oqoB1 GLN 295 HG2 0.02 0.10 -0.28 -0.04 2.40 2.19 1oqoB1 GLN 295 HG3 0.06 -0.04 -0.08 -0.04 2.39 2.28 1oqoB1 GLN 295 HE21 0.01 -0.01 -0.16 -0.04 6.97 6.77 1oqoB1 GLN 295 HE22 -0.02 0.31 -0.27 -0.04 7.69 7.67 1oqoB1 TYR 296 H 0.19 0.13 0.16 -0.55 8.29 8.22 1oqoB1 TYR 296 HA -0.02 0.20 0.62 -0.75 4.56 4.61 1oqoB1 TYR 296 HB2 -0.01 0.06 0.11 -0.04 3.06 3.17 1oqoB1 TYR 296 HB3 -0.01 -0.03 0.16 -0.04 2.98 3.05 1oqoB1 TYR 296 HD2 -0.01 -0.04 -0.05 -0.04 7.15 7.02 1oqoB1 TYR 296 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1oqoB1 ASN 297 H 0.14 0.00 -0.07 -0.55 8.53 8.06 1oqoB1 ASN 297 HA -0.29 0.19 0.52 -0.75 4.76 4.43 1oqoB1 ASN 297 HB2 0.03 0.07 0.13 -0.04 2.88 3.07 1oqoB1 ASN 297 HB3 0.18 -0.01 0.08 -0.04 2.79 3.00 1oqoB1 ASN 297 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.04 1oqoB1 ASN 297 HD22 0.07 0.05 0.02 -0.04 7.74 7.84 1oqoB1 SER 298 H -0.09 0.27 -1.04 -0.55 8.46 7.05 1oqoB1 SER 298 HA -0.01 0.12 0.17 -0.75 4.49 4.01 1oqoB1 SER 298 HB2 -0.08 -0.00 -0.34 -0.04 3.95 3.49 1oqoB1 SER 298 HB3 -0.03 -0.02 0.18 -0.04 3.93 4.02 1oqoB1 THR 299 H 0.02 -0.06 -0.35 -0.55 8.28 7.34 1oqoB1 THR 299 HA 0.16 0.21 0.75 -0.75 4.39 4.76 1oqoB1 THR 299 HB 0.10 -0.11 0.09 -0.04 4.32 4.36 1oqoB1 THR 299 HG23 0.06 0.09 -0.16 -0.04 1.22 1.17 1oqoB1 TYR 300 H 0.22 0.20 0.12 -0.55 8.29 8.28 1oqoB1 TYR 300 HA 0.03 0.27 1.06 -0.75 4.56 5.16 1oqoB1 TYR 300 HB2 -0.00 0.34 -0.01 -0.04 3.06 3.35 1oqoB1 TYR 300 HB3 0.01 -0.03 -0.10 -0.04 2.98 2.81 1oqoB1 TYR 300 HD2 -0.05 -0.06 -0.29 -0.04 7.15 6.72 1oqoB1 TYR 300 HE2 -0.56 0.02 -0.14 -0.04 6.85 6.13 1oqoB1 ARG 301 H 0.17 0.26 0.17 -0.55 8.46 8.51 1oqoB1 ARG 301 HA 0.14 0.28 0.94 -0.75 4.34 4.95 1oqoB1 ARG 301 HB2 0.07 -0.05 -0.11 -0.04 1.90 1.77 1oqoB1 ARG 301 HB3 0.07 -0.02 0.16 -0.04 1.80 1.96 1oqoB1 ARG 301 HG2 0.12 0.02 -0.12 -0.04 1.67 1.65 1oqoB1 ARG 301 HG3 0.12 0.00 0.05 -0.04 1.67 1.81 1oqoB1 ARG 301 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1oqoB1 ARG 301 HD3 0.05 -0.00 -0.07 -0.04 3.22 3.16 1oqoB1 VAL 302 H 0.18 0.75 0.30 -0.55 8.24 8.92 1oqoB1 VAL 302 HA 0.18 0.18 1.02 -0.75 4.13 4.76 1oqoB1 VAL 302 HB 0.26 -0.03 0.07 -0.04 2.12 2.37 1oqoB1 VAL 302 HG13 0.36 0.03 -0.08 -0.04 0.97 1.23 1oqoB1 VAL 302 HG23 0.13 -0.00 -0.18 -0.04 0.95 0.85 1oqoB1 VAL 303 H 0.13 0.27 0.12 -0.55 8.24 8.21 1oqoB1 VAL 303 HA 0.18 0.35 1.23 -0.75 4.13 5.13 1oqoB1 VAL 303 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 1oqoB1 VAL 303 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 1oqoB1 VAL 303 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 1oqoB1 SER 304 H -0.04 0.66 0.34 -0.55 8.46 8.88 1oqoB1 SER 304 HA -0.23 0.18 1.01 -0.75 4.49 4.70 1oqoB1 SER 304 HB2 -2.02 0.02 -0.09 -0.04 3.95 1.82 1oqoB1 SER 304 HB3 -0.39 -0.02 0.05 -0.04 3.93 3.53 1oqoB1 VAL 305 H -0.11 0.63 0.19 -0.55 8.24 8.41 1oqoB1 VAL 305 HA -0.07 0.23 1.17 -0.75 4.13 4.70 1oqoB1 VAL 305 HB -0.11 0.05 0.15 -0.04 2.12 2.17 1oqoB1 VAL 305 HG13 -0.13 -0.01 -0.29 -0.04 0.97 0.50 1oqoB1 VAL 305 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.63 1oqoB1 LEU 306 H -0.49 0.82 0.29 -0.55 8.37 8.45 1oqoB1 LEU 306 HA -0.57 0.11 0.98 -0.75 4.35 4.12 1oqoB1 LEU 306 HB2 -2.55 -0.05 -0.07 -0.04 1.64 -1.07 1oqoB1 LEU 306 HB3 -1.16 -0.01 0.11 -0.04 1.64 0.54 1oqoB1 LEU 306 HG -0.42 0.28 -0.27 -0.04 1.64 1.18 1oqoB1 LEU 306 HD13 -0.65 -0.02 -0.13 -0.04 0.93 0.09 1oqoB1 LEU 306 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.49 1oqoB1 THR 307 H -0.26 0.18 0.08 -0.55 8.28 7.74 1oqoB1 THR 307 HA -0.21 0.20 0.62 -0.75 4.39 4.25 1oqoB1 THR 307 HB -0.13 -0.04 0.09 -0.04 4.32 4.20 1oqoB1 THR 307 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.97 1oqoB1 VAL 308 H -0.19 0.60 0.13 -0.55 8.24 8.23 1oqoB1 VAL 308 HA -0.03 0.18 0.89 -0.75 4.13 4.42 1oqoB1 VAL 308 HB -0.00 -0.08 -0.03 -0.04 2.12 1.97 1oqoB1 VAL 308 HG13 -0.47 0.04 -0.37 -0.04 0.97 0.13 1oqoB1 VAL 308 HG23 -0.19 0.00 -0.41 -0.04 0.95 0.31 1oqoB1 LEU 309 H 0.13 0.12 0.10 -0.55 8.37 8.17 1oqoB1 LEU 309 HA 0.15 0.22 0.68 -0.75 4.35 4.64 1oqoB1 LEU 309 HB2 0.13 -0.02 0.18 -0.04 1.64 1.89 1oqoB1 LEU 309 HB3 0.13 -0.16 0.03 -0.04 1.64 1.60 1oqoB1 LEU 309 HG 0.08 0.03 0.04 -0.04 1.64 1.76 1oqoB1 LEU 309 HD13 0.06 0.04 -0.10 -0.04 0.93 0.89 1oqoB1 LEU 309 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1oqoB1 HIS 310 H 0.58 0.28 0.18 -0.55 8.41 8.91 1oqoB1 HIS 310 HA 0.09 0.06 0.32 -0.75 4.63 4.35 1oqoB1 HIS 310 HB2 0.06 -0.11 0.06 -0.04 3.26 3.24 1oqoB1 HIS 310 HB3 0.07 0.39 0.08 -0.04 3.20 3.69 1oqoB1 HIS 310 HD2 0.01 -0.05 -0.51 -0.04 6.97 6.37 1oqoB1 HIS 310 HE1 -0.01 0.05 0.16 -0.04 7.75 7.90 1oqoB1 GLN 311 H 0.18 0.05 -0.25 -0.55 8.47 7.91 1oqoB1 GLN 311 HA 0.13 0.14 0.39 -0.75 4.36 4.27 1oqoB1 GLN 311 HB2 0.09 -0.01 -0.06 -0.04 2.15 2.12 1oqoB1 GLN 311 HB3 0.07 0.07 0.01 -0.04 2.02 2.12 1oqoB1 GLN 311 HG2 0.05 0.06 0.01 -0.04 2.40 2.47 1oqoB1 GLN 311 HG3 0.08 0.04 0.01 -0.04 2.39 2.48 1oqoB1 GLN 311 HE21 0.06 0.02 0.02 -0.04 6.97 7.03 1oqoB1 GLN 311 HE22 0.05 0.05 -0.01 -0.04 7.69 7.75 1oqoB1 ASP 312 H 0.16 0.04 -0.19 -0.55 8.40 7.85 1oqoB1 ASP 312 HA 0.09 0.08 0.37 -0.75 4.63 4.41 1oqoB1 ASP 312 HB2 0.24 0.05 0.17 -0.04 2.71 3.13 1oqoB1 ASP 312 HB3 0.29 0.02 -0.06 -0.04 2.70 2.91 1oqoB1 TRP 313 H 0.36 0.48 -0.23 -0.55 7.97 8.03 1oqoB1 TRP 313 HA 0.25 0.08 0.42 -0.75 4.62 4.62 1oqoB1 TRP 313 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.09 1oqoB1 TRP 313 HB3 0.01 0.13 0.05 -0.04 3.23 3.38 1oqoB1 TRP 313 HD1 -0.02 0.06 -0.26 -0.04 7.22 6.96 1oqoB1 TRP 313 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.04 1oqoB1 TRP 313 HE3 -0.11 -0.02 -0.10 -0.04 7.59 7.32 1oqoB1 TRP 313 HZ2 0.02 0.02 -0.19 -0.04 7.44 7.25 1oqoB1 TRP 313 HZ3 0.10 0.05 -0.19 -0.04 7.13 7.05 1oqoB1 TRP 313 HH2 0.07 0.03 -0.23 -0.04 7.19 7.01 1oqoB1 LEU 314 H 0.26 0.57 -0.02 -0.55 8.37 8.63 1oqoB1 LEU 314 HA 0.05 0.00 0.45 -0.75 4.35 4.10 1oqoB1 LEU 314 HB2 0.13 0.03 0.18 -0.04 1.64 1.93 1oqoB1 LEU 314 HB3 0.09 -0.04 0.05 -0.04 1.64 1.70 1oqoB1 LEU 314 HG 0.25 0.04 0.09 -0.04 1.64 1.98 1oqoB1 LEU 314 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.95 1oqoB1 LEU 314 HD23 0.06 -0.03 0.00 -0.04 0.89 0.88 1oqoB1 ASN 315 H 0.03 0.44 -0.44 -0.55 8.53 8.01 1oqoB1 ASN 315 HA -0.01 0.11 0.64 -0.75 4.76 4.74 1oqoB1 ASN 315 HB2 0.03 0.20 0.11 -0.04 2.88 3.17 1oqoB1 ASN 315 HB3 -0.00 -0.08 0.15 -0.04 2.79 2.81 1oqoB1 ASN 315 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.95 1oqoB1 ASN 315 HD22 0.04 -0.08 -0.11 -0.04 7.74 7.55 1oqoB1 GLY 316 H -0.20 0.37 -0.57 -0.55 8.43 7.47 1oqoB1 GLY 316 HA2 -0.30 -0.02 0.31 -0.51 4.01 3.49 1oqoB1 GLY 316 HA3 -0.13 0.01 0.31 -0.51 4.01 3.69 1oqoB1 LYS 317 H -0.12 0.57 -0.03 -0.55 8.42 8.29 1oqoB1 LYS 317 HA -0.16 -0.00 0.43 -0.75 4.32 3.84 1oqoB1 LYS 317 HB2 -0.04 0.26 0.08 -0.04 1.87 2.13 1oqoB1 LYS 317 HB3 -0.41 -0.06 -0.17 -0.04 1.79 1.10 1oqoB1 LYS 317 HG2 -0.11 -0.06 -0.04 -0.04 1.46 1.20 1oqoB1 LYS 317 HG3 -0.16 -0.04 0.01 -0.04 1.46 1.23 1oqoB1 LYS 317 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1oqoB1 LYS 317 HD3 -0.04 0.10 -0.01 -0.04 1.68 1.69 1oqoB1 LYS 317 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1oqoB1 LYS 317 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1oqoB1 GLU 318 H -0.24 0.04 0.22 -0.55 8.60 8.07 1oqoB1 GLU 318 HA -0.12 0.32 0.85 -0.75 4.29 4.59 1oqoB1 GLU 318 HB2 -0.10 0.02 0.12 -0.04 2.09 2.09 1oqoB1 GLU 318 HB3 -0.07 -0.15 -0.01 -0.04 1.99 1.72 1oqoB1 GLU 318 HG2 -0.01 -0.05 -0.11 -0.04 2.34 2.12 1oqoB1 GLU 318 HG3 -0.04 0.09 -0.11 -0.04 2.34 2.24 1oqoB1 TYR 319 H 0.23 0.72 0.36 -0.55 8.29 9.05 1oqoB1 TYR 319 HA 0.24 0.26 1.12 -0.75 4.56 5.42 1oqoB1 TYR 319 HB2 0.35 0.03 0.12 -0.04 3.06 3.52 1oqoB1 TYR 319 HB3 0.44 -0.01 -0.03 -0.04 2.98 3.35 1oqoB1 TYR 319 HD2 0.25 0.11 -0.07 -0.04 7.15 7.40 1oqoB1 TYR 319 HE2 0.16 0.02 -0.16 -0.04 6.85 6.83 1oqoB1 LYS 320 H 0.34 0.56 0.34 -0.55 8.42 9.10 1oqoB1 LYS 320 HA 0.11 0.41 1.34 -0.75 4.32 5.43 1oqoB1 LYS 320 HB2 0.07 -0.07 -0.11 -0.04 1.87 1.72 1oqoB1 LYS 320 HB3 0.20 -0.09 0.05 -0.04 1.79 1.91 1oqoB1 LYS 320 HG2 0.01 0.19 -0.29 -0.04 1.46 1.33 1oqoB1 LYS 320 HG3 -0.01 -0.06 -0.19 -0.04 1.46 1.16 1oqoB1 LYS 320 HD2 0.03 -0.05 -0.24 -0.04 1.69 1.39 1oqoB1 LYS 320 HD3 -0.06 0.01 -0.21 -0.04 1.68 1.39 1oqoB1 LYS 320 HE2 -0.13 0.01 -0.13 -0.04 2.99 2.71 1oqoB1 LYS 320 HE3 -0.10 -0.05 -0.13 -0.04 2.99 2.67 1oqoB1 CYS 321 H -0.13 0.62 0.36 -0.55 8.50 8.80 1oqoB1 CYS 321 HA -0.95 0.21 0.95 -0.75 4.58 4.03 1oqoB1 CYS 321 HB2 -1.31 -0.03 -0.06 -0.04 2.97 1.53 1oqoB1 CYS 321 HB3 -0.35 -0.01 0.07 -0.04 2.97 2.64 1oqoB1 LYS 322 H -0.27 0.52 0.36 -0.55 8.42 8.47 1oqoB1 LYS 322 HA -0.08 0.31 1.04 -0.75 4.32 4.84 1oqoB1 LYS 322 HB2 0.20 -0.02 -0.11 -0.04 1.87 1.90 1oqoB1 LYS 322 HB3 0.08 -0.09 0.14 -0.04 1.79 1.88 1oqoB1 LYS 322 HG2 -0.03 0.13 -0.15 -0.04 1.46 1.36 1oqoB1 LYS 322 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.26 1oqoB1 LYS 322 HD2 0.02 -0.02 -0.22 -0.04 1.69 1.43 1oqoB1 LYS 322 HD3 -0.00 0.01 -0.17 -0.04 1.68 1.47 1oqoB1 LYS 322 HE2 0.15 -0.00 -0.11 -0.04 2.99 2.99 1oqoB1 LYS 322 HE3 0.18 -0.04 -0.09 -0.04 2.99 3.01 1oqoB1 VAL 323 H -0.13 0.90 0.29 -0.55 8.24 8.76 1oqoB1 VAL 323 HA -0.26 0.35 1.25 -0.75 4.13 4.71 1oqoB1 VAL 323 HB -0.18 -0.02 0.06 -0.04 2.12 1.93 1oqoB1 VAL 323 HG13 -0.38 -0.01 -0.35 -0.04 0.97 0.19 1oqoB1 VAL 323 HG23 -0.24 -0.00 -0.30 -0.04 0.95 0.38 1oqoB1 SER 324 H -0.19 0.62 0.29 -0.55 8.46 8.64 1oqoB1 SER 324 HA -0.09 0.14 0.91 -0.75 4.49 4.69 1oqoB1 SER 324 HB2 -0.06 -0.04 0.04 -0.04 3.95 3.85 1oqoB1 SER 324 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.87 1oqoB1 ASN 325 H -0.08 0.37 0.12 -0.55 8.53 8.40 1oqoB1 ASN 325 HA -0.08 0.29 0.76 -0.75 4.76 4.98 1oqoB1 ASN 325 HB2 -0.11 0.01 -0.17 -0.04 2.88 2.57 1oqoB1 ASN 325 HB3 -0.07 0.03 -0.06 -0.04 2.79 2.64 1oqoB1 ASN 325 HD21 -0.07 0.31 -0.05 -0.04 7.03 7.17 1oqoB1 ASN 325 HD22 -0.08 0.68 0.10 -0.04 7.74 8.39 1oqoB1 LYS 326 H -0.05 0.24 0.13 -0.55 8.42 8.19 1oqoB1 LYS 326 HA -0.03 0.10 0.37 -0.75 4.32 4.00 1oqoB1 LYS 326 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.88 1oqoB1 LYS 326 HB3 -0.02 0.03 0.03 -0.04 1.79 1.78 1oqoB1 LYS 326 HG2 -0.03 0.00 0.05 -0.04 1.46 1.44 1oqoB1 LYS 326 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1oqoB1 LYS 326 HD2 -0.04 0.09 0.08 -0.04 1.69 1.78 1oqoB1 LYS 326 HD3 -0.05 0.01 0.12 -0.04 1.68 1.72 1oqoB1 LYS 326 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 1oqoB1 LYS 326 HE3 -0.04 0.02 0.04 -0.04 2.99 2.97 1oqoB1 ALA 327 H -0.04 0.04 -0.22 -0.55 8.40 7.64 1oqoB1 ALA 327 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1oqoB1 ALA 327 HB3 -0.02 -0.02 0.16 -0.04 1.41 1.49 1oqoB1 LEU 328 H -0.04 0.46 -0.72 -0.55 8.37 7.53 1oqoB1 LEU 328 HA -0.03 0.20 0.93 -0.75 4.35 4.69 1oqoB1 LEU 328 HB2 -0.05 0.11 0.07 -0.04 1.64 1.73 1oqoB1 LEU 328 HB3 -0.05 0.12 -0.21 -0.04 1.64 1.46 1oqoB1 LEU 328 HG -0.06 0.10 0.05 -0.04 1.64 1.69 1oqoB1 LEU 328 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1oqoB1 LEU 328 HD23 -0.08 -0.05 -0.04 -0.04 0.89 0.68 1oqoB1 PRO 329 HA -0.02 0.05 0.52 -0.51 4.44 4.48 1oqoB1 PRO 329 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 1oqoB1 PRO 329 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.08 1oqoB1 PRO 329 HG2 -0.03 -0.03 0.18 -0.04 2.03 2.11 1oqoB1 PRO 329 HG3 -0.02 0.04 0.12 -0.04 2.03 2.12 1oqoB1 PRO 329 HD2 -0.03 0.17 0.28 -0.04 3.68 4.05 1oqoB1 PRO 329 HD3 -0.02 0.16 0.17 -0.04 3.65 3.91 1oqoB1 ALA 330 H -0.03 0.21 0.04 -0.55 8.40 8.08 1oqoB1 ALA 330 HA -0.03 0.16 0.72 -0.75 4.34 4.44 1oqoB1 ALA 330 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 1oqoB1 PRO 331 HA -0.07 0.16 0.52 -0.51 4.44 4.54 1oqoB1 PRO 331 HB2 -0.04 -0.02 -0.17 -0.04 2.28 2.00 1oqoB1 PRO 331 HB3 -0.06 0.00 -0.26 -0.04 2.02 1.66 1oqoB1 PRO 331 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.94 1oqoB1 PRO 331 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.96 1oqoB1 PRO 331 HD2 -0.03 0.07 0.12 -0.04 3.68 3.80 1oqoB1 PRO 331 HD3 -0.03 0.15 0.17 -0.04 3.65 3.90 1oqoB1 ILE 332 H -0.09 0.59 0.35 -0.55 8.25 8.55 1oqoB1 ILE 332 HA -0.07 0.15 0.84 -0.75 4.18 4.35 1oqoB1 ILE 332 HB -0.12 -0.05 0.14 -0.04 1.89 1.82 1oqoB1 ILE 332 HG12 -0.08 0.03 0.03 -0.04 1.49 1.43 1oqoB1 ILE 332 HG13 -0.08 0.05 0.02 -0.04 1.21 1.15 1oqoB1 ILE 332 HG23 -0.12 -0.02 -0.13 -0.04 0.93 0.61 1oqoB1 ILE 332 HD13 -0.10 0.00 0.02 -0.04 0.88 0.76 1oqoB1 GLU 333 H -0.07 0.24 0.21 -0.55 8.60 8.43 1oqoB1 GLU 333 HA -0.08 0.31 1.07 -0.75 4.29 4.84 1oqoB1 GLU 333 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 1oqoB1 GLU 333 HB3 -0.06 -0.02 -0.07 -0.04 1.99 1.81 1oqoB1 GLU 333 HG2 -0.05 0.03 -0.07 -0.04 2.34 2.21 1oqoB1 GLU 333 HG3 -0.06 0.00 -0.30 -0.04 2.34 1.94 1oqoB1 LYS 334 H -0.07 0.61 0.32 -0.55 8.42 8.72 1oqoB1 LYS 334 HA -0.04 0.11 0.72 -0.75 4.32 4.35 1oqoB1 LYS 334 HB2 -0.10 -0.02 -0.16 -0.04 1.87 1.56 1oqoB1 LYS 334 HB3 -0.05 -0.04 -0.06 -0.04 1.79 1.60 1oqoB1 LYS 334 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 1oqoB1 LYS 334 HG3 -0.06 0.04 0.18 -0.04 1.46 1.58 1oqoB1 LYS 334 HD2 -0.13 0.05 -0.12 -0.04 1.69 1.45 1oqoB1 LYS 334 HD3 -0.16 -0.09 -0.27 -0.04 1.68 1.11 1oqoB1 LYS 334 HE2 -0.29 0.15 0.15 -0.04 2.99 2.96 1oqoB1 LYS 334 HE3 -0.16 -0.10 0.12 -0.04 2.99 2.81 1oqoB1 THR 335 H 0.01 0.23 0.21 -0.55 8.28 8.17 1oqoB1 THR 335 HA 0.09 0.42 1.17 -0.75 4.39 5.32 1oqoB1 THR 335 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1oqoB1 THR 335 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 1oqoB1 ILE 336 H 0.19 0.45 0.35 -0.55 8.25 8.69 1oqoB1 ILE 336 HA 0.12 0.13 0.67 -0.75 4.18 4.35 1oqoB1 ILE 336 HB 0.31 0.02 0.03 -0.04 1.89 2.20 1oqoB1 ILE 336 HG12 0.34 0.02 -0.12 -0.04 1.49 1.68 1oqoB1 ILE 336 HG13 0.55 -0.05 -0.19 -0.04 1.21 1.48 1oqoB1 ILE 336 HG23 0.11 0.01 -0.32 -0.04 0.93 0.69 1oqoB1 ILE 336 HD13 0.29 -0.01 -0.34 -0.04 0.88 0.79 1oqoB1 SER 337 H 0.10 0.37 0.23 -0.55 8.46 8.61 1oqoB1 SER 337 HA -0.61 0.07 0.51 -0.75 4.49 3.70 1oqoB1 SER 337 HB2 -0.34 0.08 0.05 -0.04 3.95 3.70 1oqoB1 SER 337 HB3 -0.13 0.01 0.10 -0.04 3.93 3.87 1oqoB1 LYS 338 H -1.15 0.21 0.15 -0.55 8.42 7.08 1oqoB1 LYS 338 HA -0.03 -0.02 0.46 -0.75 4.32 3.96 1oqoB1 LYS 338 HB2 -0.95 0.15 0.18 -0.04 1.87 1.22 1oqoB1 LYS 338 HB3 -0.31 0.05 0.03 -0.04 1.79 1.51 1oqoB1 LYS 338 HG2 -0.03 0.02 0.14 -0.04 1.46 1.55 1oqoB1 LYS 338 HG3 0.17 -0.10 0.09 -0.04 1.46 1.59 1oqoB1 LYS 338 HD2 0.02 -0.09 0.08 -0.04 1.69 1.67 1oqoB1 LYS 338 HD3 -0.11 -0.00 0.10 -0.04 1.68 1.63 1oqoB1 LYS 338 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.81 1oqoB1 LYS 338 HE3 -0.02 0.07 0.06 -0.04 2.99 3.07 1oqoB1 ALA 339 H 0.01 0.02 0.19 -0.55 8.40 8.08 1oqoB1 ALA 339 HA 0.03 0.06 0.56 -0.75 4.34 4.25 1oqoB1 ALA 339 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1oqoB1 LYS 340 H 0.06 0.07 0.18 -0.55 8.42 8.17 1oqoB1 LYS 340 HA 0.05 0.12 0.49 -0.75 4.32 4.23 1oqoB1 LYS 340 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 1oqoB1 LYS 340 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1oqoB1 LYS 340 HG2 0.01 -0.02 0.15 -0.04 1.46 1.57 1oqoB1 LYS 340 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1oqoB1 LYS 340 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1oqoB1 LYS 340 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 1oqoB1 LYS 340 HE2 -0.04 0.13 -0.00 -0.04 2.99 3.03 1oqoB1 LYS 340 HE3 -0.04 -0.08 -0.03 -0.04 2.99 2.80 1oqoB1 GLY 341 H 0.10 0.14 0.11 -0.55 8.43 8.22 1oqoB1 GLY 341 HA2 0.02 -0.06 0.31 -0.51 4.01 3.77 1oqoB1 GLY 341 HA3 0.15 0.22 0.74 -0.51 4.01 4.61 1oqoB1 GLN 342 H -0.06 0.07 0.09 -0.55 8.47 8.02 1oqoB1 GLN 342 HA 0.07 0.07 0.42 -0.75 4.36 4.16 1oqoB1 GLN 342 HB2 -0.05 -0.08 0.17 -0.04 2.15 2.15 1oqoB1 GLN 342 HB3 0.01 0.12 0.03 -0.04 2.02 2.14 1oqoB1 GLN 342 HG2 0.01 -0.07 0.05 -0.04 2.40 2.36 1oqoB1 GLN 342 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 1oqoB1 GLN 342 HE21 0.05 -0.02 0.03 -0.04 6.97 6.98 1oqoB1 GLN 342 HE22 0.04 -0.05 0.02 -0.04 7.69 7.66 1oqoB1 PRO 343 HA 0.36 0.27 0.28 -0.51 4.44 4.84 1oqoB1 PRO 343 HB2 0.15 -0.07 -0.00 -0.04 2.28 2.32 1oqoB1 PRO 343 HB3 0.17 -0.00 0.18 -0.04 2.02 2.33 1oqoB1 PRO 343 HG2 0.09 -0.03 0.09 -0.04 2.03 2.14 1oqoB1 PRO 343 HG3 0.12 0.08 0.14 -0.04 2.03 2.33 1oqoB1 PRO 343 HD2 0.09 -0.01 0.21 -0.04 3.68 3.94 1oqoB1 PRO 343 HD3 0.12 0.25 0.30 -0.04 3.65 4.27 1oqoB1 ARG 344 H 0.35 0.53 0.41 -0.55 8.46 9.19 1oqoB1 ARG 344 HA 0.13 0.06 0.76 -0.75 4.34 4.54 1oqoB1 ARG 344 HB2 0.22 -0.14 -0.07 -0.04 1.90 1.88 1oqoB1 ARG 344 HB3 0.12 0.20 0.04 -0.04 1.80 2.12 1oqoB1 ARG 344 HG2 0.07 -0.06 0.02 -0.04 1.67 1.66 1oqoB1 ARG 344 HG3 0.12 0.27 -0.49 -0.04 1.67 1.52 1oqoB1 ARG 344 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.02 1oqoB1 ARG 344 HD3 0.09 -0.05 -0.24 -0.04 3.22 2.98 1oqoB1 GLU 345 H 0.10 0.10 0.13 -0.55 8.60 8.38 1oqoB1 GLU 345 HA 0.12 0.06 0.43 -0.75 4.29 4.15 1oqoB1 GLU 345 HB2 0.08 -0.04 0.15 -0.04 2.09 2.23 1oqoB1 GLU 345 HB3 0.05 -0.05 0.00 -0.04 1.99 1.95 1oqoB1 GLU 345 HG2 0.04 0.04 -0.04 -0.04 2.34 2.35 1oqoB1 GLU 345 HG3 0.09 0.47 0.14 -0.04 2.34 2.99 1oqoB1 PRO 346 HA 0.06 0.32 0.47 -0.51 4.44 4.78 1oqoB1 PRO 346 HB2 -0.22 -0.02 -0.21 -0.04 2.28 1.79 1oqoB1 PRO 346 HB3 -0.19 -0.00 -0.13 -0.04 2.02 1.65 1oqoB1 PRO 346 HG2 -0.18 -0.02 -0.14 -0.04 2.03 1.65 1oqoB1 PRO 346 HG3 -0.49 0.02 -0.09 -0.04 2.03 1.43 1oqoB1 PRO 346 HD2 -0.00 0.06 -0.00 -0.04 3.68 3.70 1oqoB1 PRO 346 HD3 0.01 0.11 0.09 -0.04 3.65 3.82 1oqoB1 GLN 347 H -0.03 0.60 0.28 -0.55 8.47 8.76 1oqoB1 GLN 347 HA -0.23 0.12 0.73 -0.75 4.36 4.23 1oqoB1 GLN 347 HB2 -0.15 -0.12 0.10 -0.04 2.15 1.93 1oqoB1 GLN 347 HB3 -0.59 0.00 -0.03 -0.04 2.02 1.36 1oqoB1 GLN 347 HG2 0.05 0.02 -0.04 -0.04 2.40 2.39 1oqoB1 GLN 347 HG3 0.13 -0.05 -0.03 -0.04 2.39 2.40 1oqoB1 GLN 347 HE21 0.01 -0.04 -0.24 -0.04 6.97 6.67 1oqoB1 GLN 347 HE22 0.02 0.17 -0.08 -0.04 7.69 7.76 1oqoB1 VAL 348 H -0.41 0.20 0.09 -0.55 8.24 7.57 1oqoB1 VAL 348 HA -0.32 0.26 0.94 -0.75 4.13 4.25 1oqoB1 VAL 348 HB -0.23 -0.00 0.02 -0.04 2.12 1.87 1oqoB1 VAL 348 HG13 -0.23 -0.00 -0.25 -0.04 0.97 0.44 1oqoB1 VAL 348 HG23 -0.24 0.02 -0.29 -0.04 0.95 0.41 1oqoB1 TYR 349 H -0.11 0.63 0.25 -0.55 8.29 8.51 1oqoB1 TYR 349 HA -0.01 0.17 1.02 -0.75 4.56 4.98 1oqoB1 TYR 349 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.04 1oqoB1 TYR 349 HB3 0.01 0.05 -0.01 -0.04 2.98 3.00 1oqoB1 TYR 349 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1oqoB1 TYR 349 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 1oqoB1 THR 350 H 0.13 0.17 0.15 -0.55 8.28 8.18 1oqoB1 THR 350 HA 0.13 0.24 1.02 -0.75 4.39 5.02 1oqoB1 THR 350 HB 0.19 0.01 -0.05 -0.04 4.32 4.43 1oqoB1 THR 350 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1oqoB1 LEU 351 H 0.16 0.78 0.37 -0.55 8.37 9.13 1oqoB1 LEU 351 HA 0.09 0.19 0.94 -0.75 4.35 4.82 1oqoB1 LEU 351 HB2 0.09 -0.09 0.06 -0.04 1.64 1.66 1oqoB1 LEU 351 HB3 0.07 0.03 0.05 -0.04 1.64 1.74 1oqoB1 LEU 351 HG 0.16 0.02 -0.21 -0.04 1.64 1.57 1oqoB1 LEU 351 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 1oqoB1 LEU 351 HD23 0.10 0.07 -0.45 -0.04 0.89 0.57 1oqoB1 PRO 352 HA -0.28 0.09 0.57 -0.51 4.44 4.31 1oqoB1 PRO 352 HB2 0.19 0.08 0.07 -0.04 2.28 2.58 1oqoB1 PRO 352 HB3 0.33 0.01 0.05 -0.04 2.02 2.37 1oqoB1 PRO 352 HG2 0.09 0.05 -0.03 -0.04 2.03 2.10 1oqoB1 PRO 352 HG3 0.16 0.04 0.06 -0.04 2.03 2.25 1oqoB1 PRO 352 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1oqoB1 PRO 352 HD3 0.11 0.19 0.19 -0.04 3.65 4.10 1oqoB1 PRO 353 HA -0.19 0.09 0.53 -0.51 4.44 4.37 1oqoB1 PRO 353 HB2 -0.17 0.04 -0.05 -0.04 2.28 2.06 1oqoB1 PRO 353 HB3 -0.27 -0.14 0.13 -0.04 2.02 1.70 1oqoB1 PRO 353 HG2 -1.04 0.00 -0.02 -0.04 2.03 0.93 1oqoB1 PRO 353 HG3 -0.86 0.04 -0.12 -0.04 2.03 1.05 1oqoB1 PRO 353 HD2 -0.50 0.09 0.12 -0.04 3.68 3.35 1oqoB1 PRO 353 HD3 -1.29 0.11 0.14 -0.04 3.65 2.57 1oqoB1 SER 354 H -0.07 0.06 0.19 -0.55 8.46 8.09 1oqoB1 SER 354 HA -0.01 0.17 0.58 -0.75 4.49 4.49 1oqoB1 SER 354 HB2 -0.02 0.10 0.12 -0.04 3.95 4.11 1oqoB1 SER 354 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1oqoB1 ARG 355 H 0.01 0.19 0.17 -0.55 8.46 8.27 1oqoB1 ARG 355 HA 0.04 0.13 0.37 -0.75 4.34 4.12 1oqoB1 ARG 355 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 1oqoB1 ARG 355 HB3 0.01 -0.01 0.06 -0.04 1.80 1.83 1oqoB1 ARG 355 HG2 0.03 0.00 0.01 -0.04 1.67 1.66 1oqoB1 ARG 355 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 1oqoB1 ARG 355 HD2 0.02 0.03 0.01 -0.04 3.22 3.25 1oqoB1 ARG 355 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1oqoB1 ASP 356 H -0.00 0.09 -0.13 -0.55 8.40 7.81 1oqoB1 ASP 356 HA 0.00 0.08 0.28 -0.75 4.63 4.24 1oqoB1 ASP 356 HB2 -0.01 -0.00 -0.04 -0.04 2.71 2.61 1oqoB1 ASP 356 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1oqoB1 GLU 357 H -0.02 0.46 -0.67 -0.55 8.60 7.82 1oqoB1 GLU 357 HA -0.03 0.16 0.80 -0.75 4.29 4.48 1oqoB1 GLU 357 HB2 -0.05 -0.09 0.08 -0.04 2.09 1.99 1oqoB1 GLU 357 HB3 -0.06 0.08 0.06 -0.04 1.99 2.02 1oqoB1 GLU 357 HG2 -0.06 0.08 0.15 -0.04 2.34 2.46 1oqoB1 GLU 357 HG3 -0.05 0.02 0.12 -0.04 2.34 2.38 1oqoB1 LEU 358 H 0.01 0.55 0.02 -0.55 8.37 8.40 1oqoB1 LEU 358 HA 0.03 0.03 0.33 -0.75 4.35 3.99 1oqoB1 LEU 358 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 1oqoB1 LEU 358 HB3 0.06 -0.02 0.09 -0.04 1.64 1.72 1oqoB1 LEU 358 HG 0.04 -0.07 -0.02 -0.04 1.64 1.55 1oqoB1 LEU 358 HD13 0.11 0.01 -0.04 -0.04 0.93 0.96 1oqoB1 LEU 358 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 1oqoB1 THR 359 H 0.00 0.11 -0.84 -0.55 8.28 7.01 1oqoB1 THR 359 HA 0.01 0.06 0.45 -0.75 4.39 4.16 1oqoB1 THR 359 HB 0.01 -0.04 0.02 -0.04 4.32 4.26 1oqoB1 THR 359 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1oqoB1 LYS 360 H -0.01 0.63 -0.17 -0.55 8.42 8.32 1oqoB1 LYS 360 HA -0.01 0.08 0.66 -0.75 4.32 4.30 1oqoB1 LYS 360 HB2 -0.03 0.34 0.20 -0.04 1.87 2.34 1oqoB1 LYS 360 HB3 -0.02 -0.27 0.19 -0.04 1.79 1.64 1oqoB1 LYS 360 HG2 -0.03 -0.00 0.11 -0.04 1.46 1.49 1oqoB1 LYS 360 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 1oqoB1 LYS 360 HD2 -0.01 -0.13 -0.08 -0.04 1.69 1.42 1oqoB1 LYS 360 HD3 -0.02 -0.01 0.10 -0.04 1.68 1.71 1oqoB1 LYS 360 HE2 -0.01 0.04 -0.16 -0.04 2.99 2.82 1oqoB1 LYS 360 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1oqoB1 ASN 361 H -0.01 0.12 0.19 -0.55 8.53 8.29 1oqoB1 ASN 361 HA 0.01 0.15 0.61 -0.75 4.76 4.77 1oqoB1 ASN 361 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 1oqoB1 ASN 361 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.79 1oqoB1 ASN 361 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 1oqoB1 ASN 361 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1oqoB1 GLN 362 H -0.02 0.16 -0.05 -0.55 8.47 8.01 1oqoB1 GLN 362 HA -0.03 0.11 0.93 -0.75 4.36 4.61 1oqoB1 GLN 362 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.05 1oqoB1 GLN 362 HB3 -0.07 0.07 -0.11 -0.04 2.02 1.88 1oqoB1 GLN 362 HG2 -0.02 0.10 -0.33 -0.04 2.40 2.11 1oqoB1 GLN 362 HG3 -0.02 -0.04 -0.22 -0.04 2.39 2.07 1oqoB1 GLN 362 HE21 -0.03 0.04 -0.12 -0.04 6.97 6.82 1oqoB1 GLN 362 HE22 -0.02 -0.08 -0.16 -0.04 7.69 7.39 1oqoB1 VAL 363 H -0.10 0.75 0.29 -0.55 8.24 8.63 1oqoB1 VAL 363 HA -0.13 0.19 0.92 -0.75 4.13 4.35 1oqoB1 VAL 363 HB -0.29 -0.02 0.04 -0.04 2.12 1.81 1oqoB1 VAL 363 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.63 1oqoB1 VAL 363 HG23 -0.28 0.01 -0.16 -0.04 0.95 0.47 1oqoB1 SER 364 H -0.22 0.12 0.15 -0.55 8.46 7.96 1oqoB1 SER 364 HA -0.28 0.32 1.08 -0.75 4.49 4.86 1oqoB1 SER 364 HB2 -0.15 -0.01 -0.08 -0.04 3.95 3.67 1oqoB1 SER 364 HB3 -0.15 0.04 -0.11 -0.04 3.93 3.67 1oqoB1 LEU 365 H -0.45 0.86 0.32 -0.55 8.37 8.55 1oqoB1 LEU 365 HA -0.36 0.19 0.85 -0.75 4.35 4.28 1oqoB1 LEU 365 HB2 -0.87 -0.06 0.13 -0.04 1.64 0.80 1oqoB1 LEU 365 HB3 -0.34 0.04 -0.01 -0.04 1.64 1.29 1oqoB1 LEU 365 HG -0.70 0.02 -0.15 -0.04 1.64 0.77 1oqoB1 LEU 365 HD13 -0.78 -0.01 -0.13 -0.04 0.93 -0.02 1oqoB1 LEU 365 HD23 -1.20 0.01 -0.25 -0.04 0.89 -0.59 1oqoB1 THR 366 H -0.01 0.59 0.25 -0.55 8.28 8.56 1oqoB1 THR 366 HA 0.23 0.30 1.09 -0.75 4.39 5.25 1oqoB1 THR 366 HB 0.12 0.01 0.07 -0.04 4.32 4.48 1oqoB1 THR 366 HG23 0.32 -0.02 -0.18 -0.04 1.22 1.29 1oqoB1 CYS 367 H 0.37 0.47 0.29 -0.55 8.50 9.08 1oqoB1 CYS 367 HA 0.11 0.28 0.92 -0.75 4.58 5.12 1oqoB1 CYS 367 HB2 -0.25 0.01 -0.17 -0.04 2.97 2.52 1oqoB1 CYS 367 HB3 -0.02 -0.07 0.12 -0.04 2.97 2.96 1oqoB1 LEU 368 H 0.08 0.67 0.26 -0.55 8.37 8.84 1oqoB1 LEU 368 HA -0.33 0.20 0.99 -0.75 4.35 4.45 1oqoB1 LEU 368 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.49 1oqoB1 LEU 368 HB3 0.10 0.04 0.18 -0.04 1.64 1.93 1oqoB1 LEU 368 HG 0.01 -0.03 -0.33 -0.04 1.64 1.25 1oqoB1 LEU 368 HD13 -0.59 0.04 -0.04 -0.04 0.93 0.30 1oqoB1 LEU 368 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.85 1oqoB1 VAL 369 H -0.10 0.55 0.22 -0.55 8.24 8.36 1oqoB1 VAL 369 HA -0.12 0.38 0.99 -0.75 4.13 4.63 1oqoB1 VAL 369 HB -0.10 -0.06 0.04 -0.04 2.12 1.96 1oqoB1 VAL 369 HG13 -0.33 0.01 -0.23 -0.04 0.97 0.38 1oqoB1 VAL 369 HG23 -0.19 0.00 -0.34 -0.04 0.95 0.38 1oqoB1 LYS 370 H 0.01 0.54 0.25 -0.55 8.42 8.67 1oqoB1 LYS 370 HA 0.30 0.25 1.22 -0.75 4.32 5.34 1oqoB1 LYS 370 HB2 0.07 -0.07 0.12 -0.04 1.87 1.95 1oqoB1 LYS 370 HB3 0.05 -0.02 -0.08 -0.04 1.79 1.70 1oqoB1 LYS 370 HG2 0.14 0.07 0.01 -0.04 1.46 1.64 1oqoB1 LYS 370 HG3 0.10 0.03 -0.22 -0.04 1.46 1.32 1oqoB1 LYS 370 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 1oqoB1 LYS 370 HD3 0.25 0.01 -0.06 -0.04 1.68 1.83 1oqoB1 LYS 370 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 1oqoB1 LYS 370 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1oqoB1 GLY 371 H 0.09 0.14 0.14 -0.55 8.43 8.25 1oqoB1 GLY 371 HA2 0.03 -0.09 0.30 -0.51 4.01 3.73 1oqoB1 GLY 371 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 1oqoB1 PHE 372 H 0.04 0.22 -0.27 -0.55 8.34 7.78 1oqoB1 PHE 372 HA -0.04 0.35 0.51 -0.75 4.62 4.69 1oqoB1 PHE 372 HB2 -0.80 0.06 -0.03 -0.04 3.15 2.34 1oqoB1 PHE 372 HB3 -0.31 -0.06 -0.16 -0.04 3.06 2.48 1oqoB1 PHE 372 HD2 -0.07 0.12 -0.36 -0.04 7.28 6.93 1oqoB1 PHE 372 HE2 -0.03 0.13 -0.23 -0.04 7.38 7.21 1oqoB1 PHE 372 HZ -0.01 0.00 -0.29 -0.04 7.32 6.98 1oqoB1 TYR 373 H 0.32 0.42 0.24 -0.55 8.29 8.72 1oqoB1 TYR 373 HA 0.27 -0.07 0.29 -0.75 4.56 4.30 1oqoB1 TYR 373 HB2 0.10 0.02 -0.26 -0.04 3.06 2.89 1oqoB1 TYR 373 HB3 0.14 0.10 -0.06 -0.04 2.98 3.12 1oqoB1 TYR 373 HD2 0.16 0.07 -0.37 -0.04 7.15 6.97 1oqoB1 TYR 373 HE2 0.18 0.03 -0.22 -0.04 6.85 6.79 1oqoB1 PRO 374 HA -1.51 0.13 0.27 -0.51 4.44 2.83 1oqoB1 PRO 374 HB2 -0.21 -0.13 0.12 -0.04 2.28 2.01 1oqoB1 PRO 374 HB3 -0.41 0.16 0.09 -0.04 2.02 1.81 1oqoB1 PRO 374 HG2 -0.05 -0.05 0.10 -0.04 2.03 1.99 1oqoB1 PRO 374 HG3 -0.04 0.15 0.13 -0.04 2.03 2.23 1oqoB1 PRO 374 HD2 0.00 0.03 0.49 -0.04 3.68 4.16 1oqoB1 PRO 374 HD3 0.09 0.22 0.11 -0.04 3.65 4.03 1oqoB1 SER 375 H -0.46 0.15 0.08 -0.55 8.46 7.68 1oqoB1 SER 375 HA -0.10 0.17 0.34 -0.75 4.49 4.15 1oqoB1 SER 375 HB2 -0.88 0.01 0.09 -0.04 3.95 3.13 1oqoB1 SER 375 HB3 -2.21 0.01 0.03 -0.04 3.93 1.72 1oqoB1 ASP 376 H -0.02 0.00 -0.49 -0.55 8.40 7.35 1oqoB1 ASP 376 HA -0.01 0.07 0.54 -0.75 4.63 4.49 1oqoB1 ASP 376 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.74 1oqoB1 ASP 376 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1oqoB1 ILE 377 H -0.01 0.31 0.29 -0.55 8.25 8.29 1oqoB1 ILE 377 HA -0.01 0.24 0.70 -0.75 4.18 4.36 1oqoB1 ILE 377 HB -0.15 0.10 -0.57 -0.04 1.89 1.22 1oqoB1 ILE 377 HG12 -0.30 -0.08 -0.18 -0.04 1.49 0.89 1oqoB1 ILE 377 HG13 -0.17 0.14 -0.05 -0.04 1.21 1.09 1oqoB1 ILE 377 HG23 -0.18 0.01 -0.22 -0.04 0.93 0.50 1oqoB1 ILE 377 HD13 -1.15 -0.02 -0.23 -0.04 0.88 -0.55 1oqoB1 ALA 378 H -0.10 0.56 0.26 -0.55 8.40 8.58 1oqoB1 ALA 378 HA -0.05 0.13 0.78 -0.75 4.34 4.45 1oqoB1 ALA 378 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 1oqoB1 VAL 379 H -0.05 0.21 0.13 -0.55 8.24 7.98 1oqoB1 VAL 379 HA -0.21 0.37 1.08 -0.75 4.13 4.63 1oqoB1 VAL 379 HB -0.10 -0.04 -0.01 -0.04 2.12 1.92 1oqoB1 VAL 379 HG13 -0.39 0.01 -0.16 -0.04 0.97 0.39 1oqoB1 VAL 379 HG23 -0.18 -0.00 -0.25 -0.04 0.95 0.48 1oqoB1 GLU 380 H -0.29 0.65 0.34 -0.55 8.60 8.75 1oqoB1 GLU 380 HA -0.36 0.14 0.80 -0.75 4.29 4.13 1oqoB1 GLU 380 HB2 -0.04 0.00 -0.07 -0.04 2.09 1.94 1oqoB1 GLU 380 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1oqoB1 GLU 380 HG2 0.19 0.02 0.09 -0.04 2.34 2.60 1oqoB1 GLU 380 HG3 0.14 0.10 -0.01 -0.04 2.34 2.54 1oqoB1 TRP 381 H -0.08 0.26 0.25 -0.55 7.97 7.86 1oqoB1 TRP 381 HA -0.09 0.42 1.18 -0.75 4.62 5.38 1oqoB1 TRP 381 HB2 -0.12 0.04 0.02 -0.04 3.23 3.13 1oqoB1 TRP 381 HB3 0.02 -0.01 0.07 -0.04 3.23 3.27 1oqoB1 TRP 381 HD1 -1.27 -0.00 -0.27 -0.04 7.22 5.63 1oqoB1 TRP 381 HE1 -0.14 -0.09 -0.41 -0.04 10.20 9.52 1oqoB1 TRP 381 HE3 0.07 0.02 -0.19 -0.04 7.59 7.45 1oqoB1 TRP 381 HZ2 -0.04 0.16 -0.23 -0.04 7.44 7.29 1oqoB1 TRP 381 HZ3 0.04 -0.00 -0.29 -0.04 7.13 6.84 1oqoB1 TRP 381 HH2 -0.03 0.05 -0.54 -0.04 7.19 6.62 1oqoB1 GLU 382 H 0.36 0.43 0.39 -0.55 8.60 9.23 1oqoB1 GLU 382 HA 0.20 0.10 0.71 -0.75 4.29 4.53 1oqoB1 GLU 382 HB2 0.11 -0.07 -0.16 -0.04 2.09 1.93 1oqoB1 GLU 382 HB3 0.10 -0.01 -0.17 -0.04 1.99 1.87 1oqoB1 GLU 382 HG2 0.09 0.01 -0.27 -0.04 2.34 2.13 1oqoB1 GLU 382 HG3 0.12 0.39 -0.58 -0.04 2.34 2.23 1oqoB1 SER 383 H 0.10 0.81 0.22 -0.55 8.46 9.04 1oqoB1 SER 383 HA -0.01 0.15 0.65 -0.75 4.49 4.53 1oqoB1 SER 383 HB2 0.08 0.02 -0.11 -0.04 3.95 3.89 1oqoB1 SER 383 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 1oqoB1 ASN 384 H -0.04 0.24 0.18 -0.55 8.53 8.35 1oqoB1 ASN 384 HA -0.02 0.03 0.37 -0.75 4.76 4.39 1oqoB1 ASN 384 HB2 -0.02 0.16 -0.13 -0.04 2.88 2.86 1oqoB1 ASN 384 HB3 -0.01 0.02 0.22 -0.04 2.79 2.97 1oqoB1 ASN 384 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 1oqoB1 ASN 384 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.67 1oqoB1 GLY 385 H 0.02 0.04 -0.14 -0.55 8.43 7.80 1oqoB1 GLY 385 HA2 0.03 -0.01 0.21 -0.51 4.01 3.72 1oqoB1 GLY 385 HA3 0.01 0.06 0.32 -0.51 4.01 3.90 1oqoB1 GLN 386 H 0.04 0.25 -0.62 -0.55 8.47 7.60 1oqoB1 GLN 386 HA 0.04 0.18 0.87 -0.75 4.36 4.70 1oqoB1 GLN 386 HB2 0.03 0.11 -0.07 -0.04 2.15 2.18 1oqoB1 GLN 386 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.99 1oqoB1 GLN 386 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 1oqoB1 GLN 386 HG3 0.04 0.02 0.09 -0.04 2.39 2.51 1oqoB1 GLN 386 HE21 0.02 -0.04 0.05 -0.04 6.97 6.96 1oqoB1 GLN 386 HE22 0.03 -0.02 0.08 -0.04 7.69 7.73 1oqoB1 PRO 387 HA 0.14 0.13 0.62 -0.51 4.44 4.82 1oqoB1 PRO 387 HB2 0.13 0.02 -0.09 -0.04 2.28 2.29 1oqoB1 PRO 387 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 1oqoB1 PRO 387 HG2 0.07 0.01 0.08 -0.04 2.03 2.14 1oqoB1 PRO 387 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1oqoB1 PRO 387 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 1oqoB1 PRO 387 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 1oqoB1 GLU 388 H 0.24 0.53 0.08 -0.55 8.60 8.91 1oqoB1 GLU 388 HA 0.16 0.11 0.73 -0.75 4.29 4.54 1oqoB1 GLU 388 HB2 0.31 -0.06 -0.16 -0.04 2.09 2.14 1oqoB1 GLU 388 HB3 0.16 -0.04 -0.10 -0.04 1.99 1.97 1oqoB1 GLU 388 HG2 0.24 0.03 -0.34 -0.04 2.34 2.23 1oqoB1 GLU 388 HG3 0.42 0.04 -0.26 -0.04 2.34 2.50 1oqoB1 ASN 389 H 0.11 0.11 0.12 -0.55 8.53 8.32 1oqoB1 ASN 389 HA 0.21 0.29 1.13 -0.75 4.76 5.64 1oqoB1 ASN 389 HB2 0.03 0.00 0.04 -0.04 2.88 2.90 1oqoB1 ASN 389 HB3 -0.05 0.02 0.13 -0.04 2.79 2.85 1oqoB1 ASN 389 HD21 0.15 -0.01 -0.08 -0.04 7.03 7.05 1oqoB1 ASN 389 HD22 0.13 0.02 0.07 -0.04 7.74 7.92 1oqoB1 ASN 390 H 0.04 0.05 0.04 -0.55 8.53 8.10 1oqoB1 ASN 390 HA -0.08 0.19 0.65 -0.75 4.76 4.76 1oqoB1 ASN 390 HB2 -0.03 -0.05 0.15 -0.04 2.88 2.92 1oqoB1 ASN 390 HB3 -0.06 0.11 0.29 -0.04 2.79 3.09 1oqoB1 ASN 390 HD21 -0.06 -0.03 0.00 -0.04 7.03 6.91 1oqoB1 ASN 390 HD22 -0.06 0.05 0.05 -0.04 7.74 7.75 1oqoB1 TYR 391 H -0.28 0.61 -0.18 -0.55 8.29 7.88 1oqoB1 TYR 391 HA -0.13 0.30 1.11 -0.75 4.56 5.09 1oqoB1 TYR 391 HB2 0.02 0.00 -0.24 -0.04 3.06 2.80 1oqoB1 TYR 391 HB3 -0.30 -0.11 -0.28 -0.04 2.98 2.25 1oqoB1 TYR 391 HD2 0.15 -0.08 -0.37 -0.04 7.15 6.81 1oqoB1 TYR 391 HE2 0.13 0.12 0.13 -0.04 6.85 7.19 1oqoB1 LYS 392 H 0.16 0.57 0.28 -0.55 8.42 8.88 1oqoB1 LYS 392 HA 0.06 0.14 0.84 -0.75 4.32 4.61 1oqoB1 LYS 392 HB2 0.03 -0.04 0.10 -0.04 1.87 1.93 1oqoB1 LYS 392 HB3 0.04 0.05 -0.01 -0.04 1.79 1.83 1oqoB1 LYS 392 HG2 -0.05 0.21 -0.21 -0.04 1.46 1.36 1oqoB1 LYS 392 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.21 1oqoB1 LYS 392 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1oqoB1 LYS 392 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 1oqoB1 LYS 392 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1oqoB1 LYS 392 HE3 -0.06 0.06 0.08 -0.04 2.99 3.02 1oqoB1 THR 393 H 0.17 0.19 0.17 -0.55 8.28 8.26 1oqoB1 THR 393 HA 0.19 0.14 1.03 -0.75 4.39 5.00 1oqoB1 THR 393 HB 0.14 0.01 0.07 -0.04 4.32 4.50 1oqoB1 THR 393 HG23 0.09 0.06 -0.09 -0.04 1.22 1.24 1oqoB1 THR 394 H 0.15 0.60 0.41 -0.55 8.28 8.89 1oqoB1 THR 394 HA 0.07 0.12 0.71 -0.75 4.39 4.53 1oqoB1 THR 394 HB 0.08 0.02 0.15 -0.04 4.32 4.53 1oqoB1 THR 394 HG23 0.16 0.08 0.12 -0.04 1.22 1.54 1oqoB1 PRO 395 HA 0.03 0.09 0.47 -0.51 4.44 4.52 1oqoB1 PRO 395 HB2 0.01 0.14 0.07 -0.04 2.28 2.46 1oqoB1 PRO 395 HB3 0.01 -0.02 0.15 -0.04 2.02 2.13 1oqoB1 PRO 395 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1oqoB1 PRO 395 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 1oqoB1 PRO 395 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 1oqoB1 PRO 395 HD3 0.03 0.14 0.23 -0.04 3.65 4.01 1oqoB1 PRO 396 HA 0.07 0.21 0.56 -0.51 4.44 4.77 1oqoB1 PRO 396 HB2 -0.20 -0.06 0.01 -0.04 2.28 1.98 1oqoB1 PRO 396 HB3 0.08 -0.00 0.04 -0.04 2.02 2.10 1oqoB1 PRO 396 HG2 -0.06 0.09 0.14 -0.04 2.03 2.15 1oqoB1 PRO 396 HG3 0.11 0.05 0.09 -0.04 2.03 2.23 1oqoB1 PRO 396 HD2 -0.02 0.05 0.24 -0.04 3.68 3.90 1oqoB1 PRO 396 HD3 0.02 0.10 0.25 -0.04 3.65 3.98 1oqoB1 VAL 397 H -0.26 0.68 0.48 -0.55 8.24 8.59 1oqoB1 VAL 397 HA -0.03 0.14 0.90 -0.75 4.13 4.40 1oqoB1 VAL 397 HB -1.32 -0.06 0.04 -0.04 2.12 0.74 1oqoB1 VAL 397 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.83 1oqoB1 VAL 397 HG23 -0.18 0.05 -0.11 -0.04 0.95 0.67 1oqoB1 LEU 398 H 0.00 0.14 0.13 -0.55 8.37 8.10 1oqoB1 LEU 398 HA -0.69 0.16 0.59 -0.75 4.35 3.65 1oqoB1 LEU 398 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.58 1oqoB1 LEU 398 HB3 -0.06 -0.05 0.15 -0.04 1.64 1.63 1oqoB1 LEU 398 HG -0.20 0.19 -0.16 -0.04 1.64 1.44 1oqoB1 LEU 398 HD13 -0.67 0.02 -0.10 -0.04 0.93 0.15 1oqoB1 LEU 398 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 1oqoB1 ASP 399 H -0.23 0.99 0.42 -0.55 8.40 9.04 1oqoB1 ASP 399 HA 0.19 0.09 0.49 -0.75 4.63 4.65 1oqoB1 ASP 399 HB2 0.08 0.14 -0.12 -0.04 2.71 2.77 1oqoB1 ASP 399 HB3 -0.02 -0.28 -0.05 -0.04 2.70 2.31 1oqoB1 SER 400 H 0.01 0.14 0.13 -0.55 8.46 8.19 1oqoB1 SER 400 HA -0.02 0.19 0.42 -0.75 4.49 4.33 1oqoB1 SER 400 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1oqoB1 SER 400 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1oqoB1 ASP 401 H -0.04 -0.01 -0.35 -0.55 8.40 7.46 1oqoB1 ASP 401 HA -0.04 0.29 0.94 -0.75 4.63 5.06 1oqoB1 ASP 401 HB2 -0.03 0.06 0.14 -0.04 2.71 2.84 1oqoB1 ASP 401 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.60 1oqoB1 GLY 402 H -0.10 0.33 -0.28 -0.55 8.43 7.82 1oqoB1 GLY 402 HA2 -0.14 0.03 0.27 -0.51 4.01 3.67 1oqoB1 GLY 402 HA3 -0.12 0.19 0.77 -0.51 4.01 4.35 1oqoB1 SER 403 H -0.11 -0.12 -0.26 -0.55 8.46 7.42 1oqoB1 SER 403 HA -0.03 0.30 0.65 -0.75 4.49 4.65 1oqoB1 SER 403 HB2 -0.03 0.06 -0.17 -0.04 3.95 3.77 1oqoB1 SER 403 HB3 -0.01 0.09 -0.15 -0.04 3.93 3.82 1oqoB1 PHE 404 H -0.24 0.61 0.19 -0.55 8.34 8.34 1oqoB1 PHE 404 HA -0.20 0.32 1.16 -0.75 4.62 5.14 1oqoB1 PHE 404 HB2 -1.37 0.05 -0.06 -0.04 3.15 1.73 1oqoB1 PHE 404 HB3 -0.60 -0.01 0.02 -0.04 3.06 2.43 1oqoB1 PHE 404 HD2 -0.17 0.07 -0.39 -0.04 7.28 6.74 1oqoB1 PHE 404 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 1oqoB1 PHE 404 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1oqoB1 PHE 405 H -0.16 0.55 0.45 -0.55 8.34 8.63 1oqoB1 PHE 405 HA 0.28 0.36 0.90 -0.75 4.62 5.41 1oqoB1 PHE 405 HB2 0.00 0.05 0.16 -0.04 3.15 3.31 1oqoB1 PHE 405 HB3 -0.00 -0.15 -0.07 -0.04 3.06 2.80 1oqoB1 PHE 405 HD2 -0.03 0.01 -0.19 -0.04 7.28 7.03 1oqoB1 PHE 405 HE2 0.19 0.01 -0.17 -0.04 7.38 7.36 1oqoB1 PHE 405 HZ 0.11 -0.00 -0.09 -0.04 7.32 7.30 1oqoB1 LEU 406 H 0.27 0.57 0.40 -0.55 8.37 9.07 1oqoB1 LEU 406 HA 0.06 0.14 0.42 -0.75 4.35 4.23 1oqoB1 LEU 406 HB2 0.11 0.15 0.08 -0.04 1.64 1.94 1oqoB1 LEU 406 HB3 0.15 0.06 -0.13 -0.04 1.64 1.67 1oqoB1 LEU 406 HG 0.10 -0.03 -0.17 -0.04 1.64 1.49 1oqoB1 LEU 406 HD13 -0.00 -0.04 -0.36 -0.04 0.93 0.48 1oqoB1 LEU 406 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1oqoB1 TYR 407 H 0.25 0.28 0.25 -0.55 8.29 8.51 1oqoB1 TYR 407 HA 0.14 0.32 0.98 -0.75 4.56 5.25 1oqoB1 TYR 407 HB2 0.13 -0.04 0.07 -0.04 3.06 3.19 1oqoB1 TYR 407 HB3 0.12 0.02 -0.06 -0.04 2.98 3.02 1oqoB1 TYR 407 HD2 0.21 -0.02 -0.18 -0.04 7.15 7.12 1oqoB1 TYR 407 HE2 0.17 -0.00 -0.09 -0.04 6.85 6.88 1oqoB1 SER 408 H 0.25 0.57 0.34 -0.55 8.46 9.07 1oqoB1 SER 408 HA 0.26 0.18 1.03 -0.75 4.49 5.20 1oqoB1 SER 408 HB2 0.10 0.01 -0.07 -0.04 3.95 3.95 1oqoB1 SER 408 HB3 0.28 -0.02 0.01 -0.04 3.93 4.16 1oqoB1 LYS 409 H 0.23 0.57 0.15 -0.55 8.42 8.81 1oqoB1 LYS 409 HA 0.07 0.33 1.09 -0.75 4.32 5.06 1oqoB1 LYS 409 HB2 0.05 -0.02 -0.09 -0.04 1.87 1.77 1oqoB1 LYS 409 HB3 0.04 0.07 0.16 -0.04 1.79 2.02 1oqoB1 LYS 409 HG2 -0.08 -0.04 -0.33 -0.04 1.46 0.96 1oqoB1 LYS 409 HG3 -0.11 0.03 -0.20 -0.04 1.46 1.13 1oqoB1 LYS 409 HD2 -0.08 -0.05 -0.14 -0.04 1.69 1.38 1oqoB1 LYS 409 HD3 -0.04 0.00 -0.11 -0.04 1.68 1.49 1oqoB1 LYS 409 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1oqoB1 LYS 409 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1oqoB1 LEU 410 H -0.51 0.78 0.27 -0.55 8.37 8.36 1oqoB1 LEU 410 HA -0.38 0.20 0.92 -0.75 4.35 4.34 1oqoB1 LEU 410 HB2 -2.38 -0.02 -0.12 -0.04 1.64 -0.93 1oqoB1 LEU 410 HB3 -1.72 0.01 0.09 -0.04 1.64 -0.02 1oqoB1 LEU 410 HG -0.57 0.07 -0.46 -0.04 1.64 0.64 1oqoB1 LEU 410 HD13 -0.23 0.02 -0.31 -0.04 0.93 0.37 1oqoB1 LEU 410 HD23 -0.66 -0.02 -0.15 -0.04 0.89 0.03 1oqoB1 THR 411 H -0.21 0.69 0.29 -0.55 8.28 8.50 1oqoB1 THR 411 HA -0.24 0.22 0.89 -0.75 4.39 4.52 1oqoB1 THR 411 HB -0.11 0.02 0.15 -0.04 4.32 4.34 1oqoB1 THR 411 HG23 -0.10 -0.02 -0.17 -0.04 1.22 0.89 1oqoB1 VAL 412 H -0.23 0.77 0.35 -0.55 8.24 8.59 1oqoB1 VAL 412 HA -0.10 0.18 0.90 -0.75 4.13 4.36 1oqoB1 VAL 412 HB -0.03 -0.04 0.01 -0.04 2.12 2.02 1oqoB1 VAL 412 HG13 -0.49 0.01 -0.29 -0.04 0.97 0.17 1oqoB1 VAL 412 HG23 -0.27 0.01 -0.24 -0.04 0.95 0.41 1oqoB1 ASP 413 H 0.01 0.15 0.17 -0.55 8.40 8.19 1oqoB1 ASP 413 HA 0.01 0.27 0.67 -0.75 4.63 4.82 1oqoB1 ASP 413 HB2 0.06 -0.09 0.21 -0.04 2.71 2.85 1oqoB1 ASP 413 HB3 0.04 0.00 0.12 -0.04 2.70 2.82 1oqoB1 LYS 414 H 0.03 0.60 0.22 -0.55 8.42 8.72 1oqoB1 LYS 414 HA 0.15 0.01 0.30 -0.75 4.32 4.03 1oqoB1 LYS 414 HB2 0.04 0.12 -0.07 -0.04 1.87 1.92 1oqoB1 LYS 414 HB3 0.06 -0.01 0.06 -0.04 1.79 1.87 1oqoB1 LYS 414 HG2 0.14 -0.09 -0.03 -0.04 1.46 1.44 1oqoB1 LYS 414 HG3 0.13 -0.08 0.01 -0.04 1.46 1.48 1oqoB1 LYS 414 HD2 0.07 -0.05 0.10 -0.04 1.69 1.77 1oqoB1 LYS 414 HD3 0.04 0.22 0.02 -0.04 1.68 1.93 1oqoB1 LYS 414 HE2 0.04 -0.15 0.01 -0.04 2.99 2.86 1oqoB1 LYS 414 HE3 0.05 -0.12 -0.01 -0.04 2.99 2.87 1oqoB1 SER 415 H 0.07 0.12 -0.25 -0.55 8.46 7.85 1oqoB1 SER 415 HA 0.07 0.09 0.35 -0.75 4.49 4.25 1oqoB1 SER 415 HB2 0.04 0.05 -0.05 -0.04 3.95 3.95 1oqoB1 SER 415 HB3 0.04 0.04 0.05 -0.04 3.93 4.03 1oqoB1 ARG 416 H 0.12 0.19 -0.19 -0.55 8.46 8.03 1oqoB1 ARG 416 HA 0.13 0.05 0.37 -0.75 4.34 4.13 1oqoB1 ARG 416 HB2 0.20 0.13 0.12 -0.04 1.90 2.31 1oqoB1 ARG 416 HB3 0.38 0.01 -0.04 -0.04 1.80 2.11 1oqoB1 ARG 416 HG2 0.11 0.03 0.03 -0.04 1.67 1.81 1oqoB1 ARG 416 HG3 0.10 -0.07 0.07 -0.04 1.67 1.74 1oqoB1 ARG 416 HD2 0.10 0.00 0.04 -0.04 3.22 3.32 1oqoB1 ARG 416 HD3 0.16 -0.06 0.05 -0.04 3.22 3.34 1oqoB1 TRP 417 H 0.33 0.30 -0.37 -0.55 7.97 7.68 1oqoB1 TRP 417 HA 0.25 0.08 0.39 -0.75 4.62 4.58 1oqoB1 TRP 417 HB2 -0.03 -0.03 -0.06 -0.04 3.23 3.07 1oqoB1 TRP 417 HB3 0.01 0.08 0.15 -0.04 3.23 3.43 1oqoB1 TRP 417 HD1 0.01 0.00 -0.04 -0.04 7.22 7.15 1oqoB1 TRP 417 HE1 0.02 0.03 -0.07 -0.04 10.20 10.13 1oqoB1 TRP 417 HE3 0.19 0.02 -0.08 -0.04 7.59 7.67 1oqoB1 TRP 417 HZ2 0.05 0.05 -0.12 -0.04 7.44 7.38 1oqoB1 TRP 417 HZ3 0.26 0.11 -0.33 -0.04 7.13 7.12 1oqoB1 TRP 417 HH2 0.10 0.04 -0.23 -0.04 7.19 7.06 1oqoB1 GLN 418 H 0.20 0.72 0.16 -0.55 8.47 9.00 1oqoB1 GLN 418 HA -0.33 -0.01 0.35 -0.75 4.36 3.61 1oqoB1 GLN 418 HB2 0.05 0.05 0.05 -0.04 2.15 2.26 1oqoB1 GLN 418 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 1oqoB1 GLN 418 HG2 0.09 -0.02 0.06 -0.04 2.40 2.48 1oqoB1 GLN 418 HG3 0.28 -0.00 0.10 -0.04 2.39 2.73 1oqoB1 GLN 418 HE21 0.06 0.01 -0.05 -0.04 6.97 6.95 1oqoB1 GLN 418 HE22 0.06 0.00 -0.12 -0.04 7.69 7.59 1oqoB1 GLN 419 H -0.01 0.29 -0.95 -0.55 8.47 7.25 1oqoB1 GLN 419 HA -0.05 0.06 0.60 -0.75 4.36 4.22 1oqoB1 GLN 419 HB2 0.02 0.53 0.15 -0.04 2.15 2.80 1oqoB1 GLN 419 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 1oqoB1 GLN 419 HG2 -0.01 -0.04 0.09 -0.04 2.40 2.39 1oqoB1 GLN 419 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1oqoB1 GLN 419 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1oqoB1 GLN 419 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1oqoB1 GLY 420 H -0.24 0.44 -0.19 -0.55 8.43 7.89 1oqoB1 GLY 420 HA2 -0.26 -0.17 0.34 -0.51 4.01 3.41 1oqoB1 GLY 420 HA3 -0.13 0.06 0.44 -0.51 4.01 3.87 1oqoB1 ASN 421 H -0.04 0.31 -0.06 -0.55 8.53 8.19 1oqoB1 ASN 421 HA -0.13 0.01 0.45 -0.75 4.76 4.34 1oqoB1 ASN 421 HB2 0.07 0.18 0.09 -0.04 2.88 3.18 1oqoB1 ASN 421 HB3 -0.48 -0.06 -0.03 -0.04 2.79 2.18 1oqoB1 ASN 421 HD21 0.02 -0.08 0.03 -0.04 7.03 6.96 1oqoB1 ASN 421 HD22 0.09 0.63 0.25 -0.04 7.74 8.67 1oqoB1 VAL 422 H -0.21 0.08 0.22 -0.55 8.24 7.78 1oqoB1 VAL 422 HA 0.05 0.28 1.04 -0.75 4.13 4.74 1oqoB1 VAL 422 HB -0.06 -0.08 0.18 -0.04 2.12 2.12 1oqoB1 VAL 422 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.70 1oqoB1 VAL 422 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1oqoB1 PHE 423 H 0.41 0.88 0.42 -0.55 8.34 9.49 1oqoB1 PHE 423 HA 0.20 0.24 1.08 -0.75 4.62 5.38 1oqoB1 PHE 423 HB2 0.34 0.03 0.09 -0.04 3.15 3.57 1oqoB1 PHE 423 HB3 0.36 -0.00 0.04 -0.04 3.06 3.41 1oqoB1 PHE 423 HD2 0.29 0.11 -0.08 -0.04 7.28 7.56 1oqoB1 PHE 423 HE2 0.23 0.02 -0.17 -0.04 7.38 7.42 1oqoB1 PHE 423 HZ 0.13 -0.07 -0.21 -0.04 7.32 7.13 1oqoB1 SER 424 H 0.37 0.54 0.33 -0.55 8.46 9.16 1oqoB1 SER 424 HA 0.13 0.30 1.10 -0.75 4.49 5.27 1oqoB1 SER 424 HB2 0.08 -0.05 -0.09 -0.04 3.95 3.85 1oqoB1 SER 424 HB3 0.02 -0.01 -0.16 -0.04 3.93 3.75 1oqoB1 CYS 425 H -0.22 0.64 0.27 -0.55 8.50 8.65 1oqoB1 CYS 425 HA -1.15 0.23 0.89 -0.75 4.58 3.79 1oqoB1 CYS 425 HB2 -1.36 -0.01 -0.05 -0.04 2.97 1.51 1oqoB1 CYS 425 HB3 -0.48 -0.00 0.13 -0.04 2.97 2.57 1oqoB1 SER 426 H -0.42 0.73 0.29 -0.55 8.46 8.51 1oqoB1 SER 426 HA -0.37 0.25 1.15 -0.75 4.49 4.76 1oqoB1 SER 426 HB2 -0.20 0.08 -0.01 -0.04 3.95 3.77 1oqoB1 SER 426 HB3 -0.06 -0.09 -0.11 -0.04 3.93 3.63 1oqoB1 VAL 427 H -0.47 0.56 0.28 -0.55 8.24 8.07 1oqoB1 VAL 427 HA -0.24 0.30 1.14 -0.75 4.13 4.57 1oqoB1 VAL 427 HB -0.27 -0.01 -0.08 -0.04 2.12 1.72 1oqoB1 VAL 427 HG13 -0.26 -0.01 -0.27 -0.04 0.97 0.39 1oqoB1 VAL 427 HG23 -0.31 -0.01 -0.36 -0.04 0.95 0.24 1oqoB1 MET 428 H -0.13 0.57 0.29 -0.55 8.47 8.65 1oqoB1 MET 428 HA -0.01 0.35 0.92 -0.75 4.52 5.04 1oqoB1 MET 428 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 1oqoB1 MET 428 HB3 -0.02 -0.05 -0.05 -0.04 2.03 1.88 1oqoB1 MET 428 HG2 0.12 0.16 0.06 -0.04 2.63 2.93 1oqoB1 MET 428 HG3 0.16 0.04 -0.07 -0.04 2.56 2.64 1oqoB1 MET 428 HE3 0.02 -0.01 -0.25 -0.04 2.10 1.81 1oqoB1 HIS 429 H 0.05 0.37 -0.01 -0.55 8.41 8.28 1oqoB1 HIS 429 HA -0.09 0.18 0.66 -0.75 4.63 4.63 1oqoB1 HIS 429 HB2 -0.17 0.03 -0.27 -0.04 3.26 2.80 1oqoB1 HIS 429 HB3 -0.05 -0.03 -0.14 -0.04 3.20 2.93 1oqoB1 HIS 429 HD2 -0.07 0.24 0.12 -0.04 6.97 7.21 1oqoB1 HIS 429 HE1 0.16 0.32 0.01 -0.04 7.75 8.19 1oqoB1 GLU 430 H -0.70 0.24 0.13 -0.55 8.60 7.73 1oqoB1 GLU 430 HA -0.24 0.12 0.49 -0.75 4.29 3.91 1oqoB1 GLU 430 HB2 -0.08 0.03 0.12 -0.04 2.09 2.11 1oqoB1 GLU 430 HB3 -0.27 -0.00 0.15 -0.04 1.99 1.83 1oqoB1 GLU 430 HG2 -0.21 -0.04 0.07 -0.04 2.34 2.12 1oqoB1 GLU 430 HG3 0.01 0.01 -0.23 -0.04 2.34 2.09 1oqoB1 ALA 431 H 0.06 0.11 -0.20 -0.55 8.40 7.82 1oqoB1 ALA 431 HA 0.15 0.13 0.43 -0.75 4.34 4.29 1oqoB1 ALA 431 HB3 0.31 0.02 -0.13 -0.04 1.41 1.58 1oqoB1 LEU 432 H 0.19 0.33 -0.73 -0.55 8.37 7.61 1oqoB1 LEU 432 HA 0.11 0.15 0.85 -0.75 4.35 4.71 1oqoB1 LEU 432 HB2 0.13 0.09 -0.06 -0.04 1.64 1.76 1oqoB1 LEU 432 HB3 0.08 0.14 -0.14 -0.04 1.64 1.68 1oqoB1 LEU 432 HG 0.10 -0.08 -0.26 -0.04 1.64 1.36 1oqoB1 LEU 432 HD13 -0.05 -0.05 -0.33 -0.04 0.93 0.45 1oqoB1 LEU 432 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.84 1oqoB1 HIS 433 H 0.16 0.15 0.15 -0.55 8.41 8.33 1oqoB1 HIS 433 HA 0.01 0.03 0.46 -0.75 4.63 4.38 1oqoB1 HIS 433 HB2 0.02 0.01 0.16 -0.04 3.26 3.42 1oqoB1 HIS 433 HB3 0.03 0.04 0.17 -0.04 3.20 3.40 1oqoB1 HIS 433 HD2 0.02 0.01 -0.09 -0.04 6.97 6.86 1oqoB1 HIS 433 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1oqoB1 ASN 434 H -0.48 0.13 0.25 -0.55 8.53 7.88 1oqoB1 ASN 434 HA -0.35 -0.00 0.37 -0.75 4.76 4.03 1oqoB1 ASN 434 HB2 -0.08 0.26 -0.09 -0.04 2.88 2.93 1oqoB1 ASN 434 HB3 -0.10 -0.02 0.19 -0.04 2.79 2.83 1oqoB1 ASN 434 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1oqoB1 ASN 434 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 1oqoB1 HIS 435 H 0.00 0.61 -0.44 -0.55 8.41 8.04 1oqoB1 HIS 435 HA 0.02 0.24 0.33 -0.75 4.63 4.47 1oqoB1 HIS 435 HB2 0.01 0.21 -0.22 -0.04 3.26 3.23 1oqoB1 HIS 435 HB3 0.03 -0.13 0.16 -0.04 3.20 3.22 1oqoB1 HIS 435 HD2 -0.00 0.22 0.22 -0.04 6.97 7.36 1oqoB1 HIS 435 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1oqoB1 TYR 436 H 0.15 0.41 -0.36 -0.55 8.29 7.94 1oqoB1 TYR 436 HA 0.00 0.34 0.86 -0.75 4.56 5.01 1oqoB1 TYR 436 HB2 0.01 0.13 -0.38 -0.04 3.06 2.78 1oqoB1 TYR 436 HB3 -0.00 -0.01 -0.20 -0.04 2.98 2.73 1oqoB1 TYR 436 HD2 -0.01 0.01 -0.24 -0.04 7.15 6.88 1oqoB1 TYR 436 HE2 -0.03 -0.06 -0.17 -0.04 6.85 6.55 1oqoB1 THR 437 H -1.04 0.45 0.34 -0.55 8.28 7.49 1oqoB1 THR 437 HA -0.11 0.07 0.47 -0.75 4.39 4.06 1oqoB1 THR 437 HB -0.09 0.11 -0.06 -0.04 4.32 4.24 1oqoB1 THR 437 HG23 -0.22 0.01 -0.20 -0.04 1.22 0.77 1oqoB1 GLN 438 H -0.12 0.27 0.25 -0.55 8.47 8.32 1oqoB1 GLN 438 HA -0.26 0.33 0.96 -0.75 4.36 4.64 1oqoB1 GLN 438 HB2 0.02 -0.03 -0.22 -0.04 2.15 1.88 1oqoB1 GLN 438 HB3 -0.00 -0.03 -0.13 -0.04 2.02 1.82 1oqoB1 GLN 438 HG2 -0.05 -0.09 -0.19 -0.04 2.40 2.03 1oqoB1 GLN 438 HG3 -0.11 0.05 -0.19 -0.04 2.39 2.10 1oqoB1 GLN 438 HE21 0.09 -0.03 -0.19 -0.04 6.97 6.80 1oqoB1 GLN 438 HE22 0.04 -0.00 -0.28 -0.04 7.69 7.41 1oqoB1 LYS 439 H -0.12 0.36 0.17 -0.55 8.42 8.27 1oqoB1 LYS 439 HA -0.02 0.08 0.72 -0.75 4.32 4.34 1oqoB1 LYS 439 HB2 -0.14 -0.01 -0.23 -0.04 1.87 1.45 1oqoB1 LYS 439 HB3 -0.07 -0.05 -0.02 -0.04 1.79 1.61 1oqoB1 LYS 439 HG2 -0.05 0.19 -0.08 -0.04 1.46 1.47 1oqoB1 LYS 439 HG3 0.02 -0.03 0.09 -0.04 1.46 1.51 1oqoB1 LYS 439 HD2 -0.01 -0.06 0.22 -0.04 1.69 1.80 1oqoB1 LYS 439 HD3 -0.08 0.11 0.08 -0.04 1.68 1.75 1oqoB1 LYS 439 HE2 -0.01 -0.07 0.11 -0.04 2.99 2.99 1oqoB1 LYS 439 HE3 -0.09 -0.04 0.13 -0.04 2.99 2.95 1oqoB1 SER 440 H 0.04 0.13 0.14 -0.55 8.46 8.22 1oqoB1 SER 440 HA 0.12 0.24 0.99 -0.75 4.49 5.08 1oqoB1 SER 440 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 1oqoB1 SER 440 HB3 0.10 0.02 -0.06 -0.04 3.93 3.95 1oqoB1 LEU 441 H 0.27 0.77 0.39 -0.55 8.37 9.26 1oqoB1 LEU 441 HA 0.28 0.13 0.88 -0.75 4.35 4.88 1oqoB1 LEU 441 HB2 0.31 0.01 -0.21 -0.04 1.64 1.71 1oqoB1 LEU 441 HB3 0.49 -0.03 0.05 -0.04 1.64 2.10 1oqoB1 LEU 441 HG 0.52 -0.02 -0.27 -0.04 1.64 1.83 1oqoB1 LEU 441 HD13 0.29 -0.02 -0.15 -0.04 0.93 1.01 1oqoB1 LEU 441 HD23 0.12 0.00 -0.13 -0.04 0.89 0.84 1oqoB1 SER 442 H 0.31 0.32 0.19 -0.55 8.46 8.74 1oqoB1 SER 442 HA 0.13 0.20 0.52 -0.75 4.49 4.58 1oqoB1 SER 442 HB2 -0.07 0.09 -0.02 -0.04 3.95 3.91 1oqoB1 SER 442 HB3 0.10 -0.04 -0.17 -0.04 3.93 3.78 1oqoB1 LEU 443 H -0.54 0.23 0.02 -0.55 8.37 7.53 1oqoB1 LEU 443 HA -0.23 0.19 0.58 -0.75 4.35 4.14 1oqoB1 LEU 443 HB2 -1.14 0.05 0.01 -0.04 1.64 0.52 1oqoB1 LEU 443 HB3 -0.40 0.04 0.08 -0.04 1.64 1.32 1oqoB1 LEU 443 HG -0.17 -0.00 0.04 -0.04 1.64 1.46 1oqoB1 LEU 443 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.71 1oqoB1 LEU 443 HD23 -0.35 0.01 -0.00 -0.04 0.89 0.51