============================================================================= 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 7 1.000 1.504 2.080 3.470 -99.200 -91.000 TYR 11 0.840 8.588 -11.642 6.875 -99.200 -91.000 TYR 40 0.840 -10.585 1.375 -5.033 -99.200 -91.000 HIS 44 0.900 -1.568 -3.869 -6.640 -99.200 -91.000 TYR 67 0.840 -7.416 6.016 11.645 -99.200 -91.000 TYR 68 0.840 -9.488 2.314 4.144 -99.200 -91.000 PHE 72 1.000 -6.148 -5.883 3.147 -99.200 -91.000 PHE 74 1.000 -0.117 -9.387 0.633 -99.200 -91.000 PHE 78 1.000 14.882 -13.949 7.488 -99.200 -91.000 TYR 93 0.840 -17.223 2.103 -6.736 -99.200 -91.000 PHE 106 1.000 8.373 2.899 -4.311 -99.200 -91.000 TYR 109 0.840 16.258 -5.683 -3.333 -99.200 -91.000 HIS 118 0.900 6.444 1.072 6.984 -99.200 -91.000 TRP 119 1.040 10.562 -4.655 2.455 -99.200 -91.000 TRP6 119 1.020 8.381 -5.542 2.528 -99.200 -91.000 TRP 133 1.040 0.344 9.914 8.920 -99.200 -91.000 TRP6 133 1.020 -1.675 9.676 7.724 -99.200 -91.000 HIS 134 0.900 4.790 4.327 3.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5wA12 LYS 272 H 0.00 0.03 0.07 -0.55 8.42 7.97 1k5wA12 LYS 272 HA 0.01 -0.09 0.23 -0.75 4.32 3.71 1k5wA12 LYS 272 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.88 1k5wA12 LYS 272 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.74 1k5wA12 LYS 272 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 1k5wA12 LYS 272 HG3 0.01 -0.15 0.17 -0.04 1.46 1.45 1k5wA12 LYS 272 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.71 1k5wA12 LYS 272 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1k5wA12 LYS 272 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1k5wA12 LYS 272 HE3 0.01 0.02 0.06 -0.04 2.99 3.03 1k5wA12 LEU 273 H 0.02 0.12 0.17 -0.55 8.37 8.12 1k5wA12 LEU 273 HA 0.02 0.09 0.65 -0.75 4.35 4.36 1k5wA12 LEU 273 HB2 0.03 0.25 0.12 -0.04 1.64 2.01 1k5wA12 LEU 273 HB3 0.03 0.15 0.07 -0.04 1.64 1.85 1k5wA12 LEU 273 HG 0.02 -0.12 0.05 -0.04 1.64 1.54 1k5wA12 LEU 273 HD13 0.03 -0.08 -0.38 -0.04 0.93 0.46 1k5wA12 LEU 273 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1k5wA12 GLY 274 H 0.02 0.00 0.06 -0.55 8.43 7.97 1k5wA12 GLY 274 HA2 0.01 0.07 0.21 -0.51 4.01 3.78 1k5wA12 GLY 274 HA3 0.04 0.18 0.67 -0.51 4.01 4.39 1k5wA12 ASP 275 H 0.06 0.91 0.33 -0.55 8.40 9.16 1k5wA12 ASP 275 HA 0.15 -0.00 0.95 -0.75 4.63 4.99 1k5wA12 ASP 275 HB2 -0.18 0.00 -0.03 -0.04 2.71 2.47 1k5wA12 ASP 275 HB3 0.15 -0.03 -0.21 -0.04 2.70 2.57 1k5wA12 ILE 276 H 0.30 0.81 0.33 -0.55 8.25 9.14 1k5wA12 ILE 276 HA 0.37 0.29 1.30 -0.75 4.18 5.39 1k5wA12 ILE 276 HB 0.20 -0.05 -0.11 -0.04 1.89 1.89 1k5wA12 ILE 276 HG12 0.15 0.04 -0.28 -0.04 1.49 1.35 1k5wA12 ILE 276 HG13 0.09 -0.07 -0.20 -0.04 1.21 1.00 1k5wA12 ILE 276 HG23 0.37 -0.00 -0.03 -0.04 0.93 1.23 1k5wA12 ILE 276 HD13 0.19 -0.02 -0.35 -0.04 0.88 0.66 1k5wA12 CYS 277 H -0.23 0.90 0.41 -0.55 8.50 9.02 1k5wA12 CYS 277 HA -0.52 0.20 0.94 -0.75 4.58 4.46 1k5wA12 CYS 277 HB2 -2.89 0.05 0.06 -0.04 2.97 0.14 1k5wA12 CYS 277 HB3 -0.97 -0.09 0.02 -0.04 2.97 1.90 1k5wA12 PHE 278 H -0.57 0.51 0.39 -0.55 8.34 8.11 1k5wA12 PHE 278 HA -0.07 0.06 0.97 -0.75 4.62 4.82 1k5wA12 PHE 278 HB2 0.00 0.12 -0.09 -0.04 3.15 3.15 1k5wA12 PHE 278 HB3 -0.05 -0.13 -0.11 -0.04 3.06 2.73 1k5wA12 PHE 278 HD2 0.01 0.02 -0.30 -0.04 7.28 6.97 1k5wA12 PHE 278 HE2 -0.25 -0.01 -0.05 -0.04 7.38 7.03 1k5wA12 PHE 278 HZ -1.00 -0.07 -0.10 -0.04 7.32 6.11 1k5wA12 SER 279 H 0.18 1.13 0.40 -0.55 8.46 9.63 1k5wA12 SER 279 HA 0.20 0.37 1.00 -0.75 4.49 5.30 1k5wA12 SER 279 HB2 0.07 -0.03 -0.24 -0.04 3.95 3.71 1k5wA12 SER 279 HB3 0.09 0.01 0.00 -0.04 3.93 3.99 1k5wA12 LEU 280 H 0.23 0.45 0.30 -0.55 8.37 8.81 1k5wA12 LEU 280 HA 0.12 0.23 1.06 -0.75 4.35 5.01 1k5wA12 LEU 280 HB2 0.06 0.03 0.15 -0.04 1.64 1.83 1k5wA12 LEU 280 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 1k5wA12 LEU 280 HG -0.02 0.04 -0.28 -0.04 1.64 1.33 1k5wA12 LEU 280 HD13 -0.68 0.00 -0.14 -0.04 0.93 0.07 1k5wA12 LEU 280 HD23 0.13 0.02 -0.03 -0.04 0.89 0.97 1k5wA12 ARG 281 H 0.09 0.55 0.22 -0.55 8.46 8.77 1k5wA12 ARG 281 HA 0.05 0.40 0.69 -0.75 4.34 4.73 1k5wA12 ARG 281 HB2 0.07 -0.15 -0.46 -0.04 1.90 1.33 1k5wA12 ARG 281 HB3 0.06 -0.10 -0.03 -0.04 1.80 1.68 1k5wA12 ARG 281 HG2 0.03 0.38 -0.24 -0.04 1.67 1.80 1k5wA12 ARG 281 HG3 0.04 -0.07 -0.52 -0.04 1.67 1.08 1k5wA12 ARG 281 HD2 0.02 -0.11 -0.17 -0.04 3.22 2.93 1k5wA12 ARG 281 HD3 0.02 0.26 -0.09 -0.04 3.22 3.37 1k5wA12 TYR 282 H 0.09 0.37 0.17 -0.55 8.29 8.37 1k5wA12 TYR 282 HA -0.02 0.12 0.93 -0.75 4.56 4.83 1k5wA12 TYR 282 HB2 -0.20 -0.03 -0.04 -0.04 3.06 2.74 1k5wA12 TYR 282 HB3 -0.08 0.04 -0.03 -0.04 2.98 2.87 1k5wA12 TYR 282 HD2 0.01 -0.04 -0.14 -0.04 7.15 6.94 1k5wA12 TYR 282 HE2 0.20 -0.03 -0.21 -0.04 6.85 6.77 1k5wA12 VAL 283 H -0.63 0.86 0.23 -0.55 8.24 8.15 1k5wA12 VAL 283 HA -0.15 0.23 0.97 -0.75 4.13 4.42 1k5wA12 VAL 283 HB -0.19 -0.03 0.22 -0.04 2.12 2.08 1k5wA12 VAL 283 HG13 -0.10 -0.05 -0.02 -0.04 0.97 0.77 1k5wA12 VAL 283 HG23 -0.07 0.06 -0.21 -0.04 0.95 0.70 1k5wA12 PRO 284 HA -0.06 0.05 0.45 -0.51 4.44 4.38 1k5wA12 PRO 284 HB2 -0.16 0.07 0.00 -0.04 2.28 2.15 1k5wA12 PRO 284 HB3 -0.13 0.05 0.11 -0.04 2.02 2.00 1k5wA12 PRO 284 HG2 0.01 0.11 0.09 -0.04 2.03 2.21 1k5wA12 PRO 284 HG3 0.30 0.09 0.02 -0.04 2.03 2.40 1k5wA12 PRO 284 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 1k5wA12 PRO 284 HD3 -0.02 0.44 -0.17 -0.04 3.65 3.86 1k5wA12 THR 285 H -0.11 0.16 -0.14 -0.55 8.28 7.64 1k5wA12 THR 285 HA -0.08 0.10 0.38 -0.75 4.39 4.03 1k5wA12 THR 285 HB -0.05 0.06 -0.07 -0.04 4.32 4.22 1k5wA12 THR 285 HG23 -0.05 0.01 0.05 -0.04 1.22 1.19 1k5wA12 ALA 286 H -0.11 0.05 -0.49 -0.55 8.40 7.30 1k5wA12 ALA 286 HA -0.04 0.22 0.84 -0.75 4.34 4.61 1k5wA12 ALA 286 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1k5wA12 GLY 287 H -0.14 0.05 0.01 -0.55 8.43 7.80 1k5wA12 GLY 287 HA2 -0.08 -0.08 0.36 -0.51 4.01 3.70 1k5wA12 GLY 287 HA3 0.03 -0.05 0.45 -0.51 4.01 3.94 1k5wA12 LYS 288 H -0.34 0.43 0.11 -0.55 8.42 8.06 1k5wA12 LYS 288 HA 0.02 0.08 1.06 -0.75 4.32 4.73 1k5wA12 LYS 288 HB2 -0.09 -0.10 0.06 -0.04 1.87 1.71 1k5wA12 LYS 288 HB3 0.00 0.15 0.05 -0.04 1.79 1.95 1k5wA12 LYS 288 HG2 -0.00 0.07 -0.17 -0.04 1.46 1.32 1k5wA12 LYS 288 HG3 -0.05 -0.06 -0.48 -0.04 1.46 0.82 1k5wA12 LYS 288 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.53 1k5wA12 LYS 288 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 1k5wA12 LYS 288 HE2 0.00 0.01 -0.07 -0.04 2.99 2.88 1k5wA12 LYS 288 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1k5wA12 LEU 289 H 0.19 0.11 0.09 -0.55 8.37 8.21 1k5wA12 LEU 289 HA 0.32 0.12 0.78 -0.75 4.35 4.83 1k5wA12 LEU 289 HB2 0.44 0.03 -0.05 -0.04 1.64 2.02 1k5wA12 LEU 289 HB3 0.32 -0.12 -0.04 -0.04 1.64 1.76 1k5wA12 LEU 289 HG 0.22 0.03 -0.35 -0.04 1.64 1.50 1k5wA12 LEU 289 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 1k5wA12 LEU 289 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.82 1k5wA12 THR 290 H 0.18 0.18 0.11 -0.55 8.28 8.21 1k5wA12 THR 290 HA 0.25 0.10 0.96 -0.75 4.39 4.94 1k5wA12 THR 290 HB 0.10 -0.07 0.11 -0.04 4.32 4.42 1k5wA12 THR 290 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1k5wA12 VAL 291 H 0.29 0.45 0.05 -0.55 8.24 8.48 1k5wA12 VAL 291 HA 0.15 0.31 1.00 -0.75 4.13 4.84 1k5wA12 VAL 291 HB 0.20 -0.08 -0.03 -0.04 2.12 2.17 1k5wA12 VAL 291 HG13 -0.07 0.03 -0.15 -0.04 0.97 0.74 1k5wA12 VAL 291 HG23 0.05 -0.02 -0.32 -0.04 0.95 0.61 1k5wA12 VAL 292 H 0.17 0.93 0.19 -0.55 8.24 8.99 1k5wA12 VAL 292 HA 0.21 0.22 1.26 -0.75 4.13 5.06 1k5wA12 VAL 292 HB 0.12 -0.15 0.04 -0.04 2.12 2.09 1k5wA12 VAL 292 HG13 0.09 0.03 -0.34 -0.04 0.97 0.70 1k5wA12 VAL 292 HG23 0.10 -0.03 -0.31 -0.04 0.95 0.68 1k5wA12 ILE 293 H 0.23 0.41 0.20 -0.55 8.25 8.54 1k5wA12 ILE 293 HA 0.11 0.05 0.61 -0.75 4.18 4.20 1k5wA12 ILE 293 HB 0.10 -0.06 0.11 -0.04 1.89 2.00 1k5wA12 ILE 293 HG12 0.15 0.05 -0.11 -0.04 1.49 1.55 1k5wA12 ILE 293 HG13 -0.13 -0.01 -0.11 -0.04 1.21 0.91 1k5wA12 ILE 293 HG23 -0.35 -0.01 -0.16 -0.04 0.93 0.36 1k5wA12 ILE 293 HD13 -0.12 0.00 -0.21 -0.04 0.88 0.51 1k5wA12 LEU 294 H 0.00 0.46 0.49 -0.55 8.37 8.78 1k5wA12 LEU 294 HA -0.05 0.08 1.12 -0.75 4.35 4.75 1k5wA12 LEU 294 HB2 -0.17 0.03 -0.17 -0.04 1.64 1.28 1k5wA12 LEU 294 HB3 -0.45 -0.02 -0.00 -0.04 1.64 1.13 1k5wA12 LEU 294 HG -0.01 0.05 -0.11 -0.04 1.64 1.52 1k5wA12 LEU 294 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1k5wA12 LEU 294 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1k5wA12 GLU 295 H -0.22 0.58 0.42 -0.55 8.60 8.83 1k5wA12 GLU 295 HA 0.09 0.05 0.47 -0.75 4.29 4.15 1k5wA12 GLU 295 HB2 -0.05 0.33 0.13 -0.04 2.09 2.46 1k5wA12 GLU 295 HB3 -1.26 0.06 0.11 -0.04 1.99 0.87 1k5wA12 GLU 295 HG2 -0.77 -0.07 -0.25 -0.04 2.34 1.22 1k5wA12 GLU 295 HG3 -0.40 -0.11 -0.15 -0.04 2.34 1.64 1k5wA12 ALA 296 H 0.22 0.67 0.27 -0.55 8.40 9.00 1k5wA12 ALA 296 HA 0.32 0.18 1.18 -0.75 4.34 5.27 1k5wA12 ALA 296 HB3 0.20 -0.00 -0.05 -0.04 1.41 1.52 1k5wA12 LYS 297 H 0.23 0.73 0.44 -0.55 8.42 9.27 1k5wA12 LYS 297 HA 0.10 0.16 1.01 -0.75 4.32 4.82 1k5wA12 LYS 297 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.84 1k5wA12 LYS 297 HB3 0.12 0.05 -0.21 -0.04 1.79 1.71 1k5wA12 LYS 297 HG2 -0.30 0.13 0.04 -0.04 1.46 1.28 1k5wA12 LYS 297 HG3 -0.25 -0.04 -0.20 -0.04 1.46 0.92 1k5wA12 LYS 297 HD2 -0.50 0.02 -0.07 -0.04 1.69 1.10 1k5wA12 LYS 297 HD3 -2.05 -0.02 -0.12 -0.04 1.68 -0.55 1k5wA12 LYS 297 HE2 -0.63 -0.05 -0.12 -0.04 2.99 2.15 1k5wA12 LYS 297 HE3 -0.49 0.02 -0.09 -0.04 2.99 2.39 1k5wA12 ASN 298 H 0.01 0.17 0.15 -0.55 8.53 8.31 1k5wA12 ASN 298 HA -0.00 0.05 0.29 -0.75 4.76 4.34 1k5wA12 ASN 298 HB2 -0.04 0.05 0.04 -0.04 2.88 2.90 1k5wA12 ASN 298 HB3 -0.03 0.03 0.12 -0.04 2.79 2.88 1k5wA12 ASN 298 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.90 1k5wA12 ASN 298 HD22 -0.03 0.05 0.03 -0.04 7.74 7.74 1k5wA12 LEU 299 H 0.05 0.25 -0.31 -0.55 8.37 7.82 1k5wA12 LEU 299 HA 0.05 0.23 0.50 -0.75 4.35 4.37 1k5wA12 LEU 299 HB2 0.06 -0.12 0.18 -0.04 1.64 1.72 1k5wA12 LEU 299 HB3 0.06 -0.00 0.05 -0.04 1.64 1.70 1k5wA12 LEU 299 HG 0.10 0.05 -0.11 -0.04 1.64 1.63 1k5wA12 LEU 299 HD13 0.12 -0.05 -0.19 -0.04 0.93 0.77 1k5wA12 LEU 299 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.86 1k5wA12 LYS 300 H 0.03 0.28 0.30 -0.55 8.42 8.47 1k5wA12 LYS 300 HA 0.02 0.09 0.46 -0.75 4.32 4.13 1k5wA12 LYS 300 HB2 0.02 0.13 0.30 -0.04 1.87 2.27 1k5wA12 LYS 300 HB3 0.02 -0.11 -0.00 -0.04 1.79 1.65 1k5wA12 LYS 300 HG2 0.01 -0.15 0.11 -0.04 1.46 1.40 1k5wA12 LYS 300 HG3 0.01 0.10 0.06 -0.04 1.46 1.59 1k5wA12 LYS 300 HD2 0.01 -0.04 -0.17 -0.04 1.69 1.46 1k5wA12 LYS 300 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1k5wA12 LYS 300 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 1k5wA12 LYS 300 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 1k5wA12 LYS 301 H 0.02 0.14 0.13 -0.55 8.42 8.15 1k5wA12 LYS 301 HA 0.03 0.04 0.55 -0.75 4.32 4.19 1k5wA12 LYS 301 HB2 0.02 -0.04 0.16 -0.04 1.87 1.96 1k5wA12 LYS 301 HB3 0.02 0.05 -0.05 -0.04 1.79 1.77 1k5wA12 LYS 301 HG2 0.02 0.19 0.09 -0.04 1.46 1.73 1k5wA12 LYS 301 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1k5wA12 LYS 301 HD2 0.01 -0.06 0.00 -0.04 1.69 1.61 1k5wA12 LYS 301 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1k5wA12 LYS 301 HE2 0.02 0.21 -0.09 -0.04 2.99 3.09 1k5wA12 LYS 301 HE3 0.02 -0.11 -0.04 -0.04 2.99 2.81 1k5wA12 MET 302 H 0.03 0.17 0.11 -0.55 8.47 8.23 1k5wA12 MET 302 HA 0.02 0.17 0.64 -0.75 4.52 4.59 1k5wA12 MET 302 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 1k5wA12 MET 302 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 1k5wA12 MET 302 HG2 0.03 0.05 -0.03 -0.04 2.63 2.64 1k5wA12 MET 302 HG3 0.02 -0.09 -0.12 -0.04 2.56 2.33 1k5wA12 MET 302 HE3 0.00 -0.02 -0.23 -0.04 2.10 1.82 1k5wA12 ASP 303 H 0.03 0.21 -0.07 -0.55 8.40 8.02 1k5wA12 ASP 303 HA 0.03 0.10 0.78 -0.75 4.63 4.79 1k5wA12 ASP 303 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 1k5wA12 ASP 303 HB3 0.03 -0.00 -0.03 -0.04 2.70 2.66 1k5wA12 VAL 304 H 0.02 0.17 0.10 -0.55 8.24 7.98 1k5wA12 VAL 304 HA 0.01 0.02 0.32 -0.75 4.13 3.73 1k5wA12 VAL 304 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 1k5wA12 VAL 304 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1k5wA12 VAL 304 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1k5wA12 GLY 305 H 0.01 0.13 0.21 -0.55 8.43 8.23 1k5wA12 GLY 305 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1k5wA12 GLY 305 HA3 0.01 0.01 0.39 -0.51 4.01 3.92 1k5wA12 GLY 306 H 0.02 0.69 -0.51 -0.55 8.43 8.08 1k5wA12 GLY 306 HA2 0.02 0.17 0.85 -0.51 4.01 4.53 1k5wA12 GLY 306 HA3 0.02 -0.07 0.19 -0.51 4.01 3.65 1k5wA12 LEU 307 H 0.03 0.07 0.09 -0.55 8.37 8.01 1k5wA12 LEU 307 HA 0.03 0.21 0.69 -0.75 4.35 4.52 1k5wA12 LEU 307 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1k5wA12 LEU 307 HB3 0.04 -0.12 0.19 -0.04 1.64 1.71 1k5wA12 LEU 307 HG 0.02 0.02 -0.10 -0.04 1.64 1.54 1k5wA12 LEU 307 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 1k5wA12 LEU 307 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1k5wA12 SER 308 H 0.05 0.16 0.24 -0.55 8.46 8.37 1k5wA12 SER 308 HA 0.06 0.13 0.93 -0.75 4.49 4.86 1k5wA12 SER 308 HB2 0.06 0.35 0.14 -0.04 3.95 4.46 1k5wA12 SER 308 HB3 0.06 -0.11 0.19 -0.04 3.93 4.03 1k5wA12 ASP 309 H 0.10 0.09 0.10 -0.55 8.40 8.15 1k5wA12 ASP 309 HA 0.10 0.51 0.87 -0.75 4.63 5.36 1k5wA12 ASP 309 HB2 0.24 0.16 0.25 -0.04 2.71 3.32 1k5wA12 ASP 309 HB3 0.12 0.01 0.06 -0.04 2.70 2.86 1k5wA12 PRO 310 HA 0.03 0.19 0.36 -0.51 4.44 4.51 1k5wA12 PRO 310 HB2 0.10 -0.01 -0.18 -0.04 2.28 2.15 1k5wA12 PRO 310 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.94 1k5wA12 PRO 310 HG2 0.13 -0.01 -0.10 -0.04 2.03 2.01 1k5wA12 PRO 310 HG3 0.08 0.07 -0.03 -0.04 2.03 2.11 1k5wA12 PRO 310 HD2 0.10 0.40 -0.16 -0.04 3.68 3.98 1k5wA12 PRO 310 HD3 0.08 -0.08 -0.06 -0.04 3.65 3.55 1k5wA12 TYR 311 H -0.21 0.46 0.34 -0.55 8.29 8.33 1k5wA12 TYR 311 HA 0.23 0.07 0.65 -0.75 4.56 4.76 1k5wA12 TYR 311 HB2 0.13 0.17 -0.06 -0.04 3.06 3.25 1k5wA12 TYR 311 HB3 0.16 -0.06 -0.10 -0.04 2.98 2.93 1k5wA12 TYR 311 HD2 0.12 0.06 -0.23 -0.04 7.15 7.05 1k5wA12 TYR 311 HE2 0.09 -0.03 -0.31 -0.04 6.85 6.55 1k5wA12 VAL 312 H 0.04 0.16 0.14 -0.55 8.24 8.04 1k5wA12 VAL 312 HA -0.06 0.30 0.96 -0.75 4.13 4.58 1k5wA12 VAL 312 HB -0.27 -0.06 -0.02 -0.04 2.12 1.73 1k5wA12 VAL 312 HG13 -0.16 -0.00 -0.25 -0.04 0.97 0.51 1k5wA12 VAL 312 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.49 1k5wA12 LYS 313 H -0.06 0.52 0.37 -0.55 8.42 8.68 1k5wA12 LYS 313 HA -0.13 0.12 1.01 -0.75 4.32 4.57 1k5wA12 LYS 313 HB2 0.10 0.04 0.15 -0.04 1.87 2.12 1k5wA12 LYS 313 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 1k5wA12 LYS 313 HG2 0.02 0.16 0.24 -0.04 1.46 1.83 1k5wA12 LYS 313 HG3 0.28 -0.04 -0.17 -0.04 1.46 1.49 1k5wA12 LYS 313 HD2 0.22 -0.05 -0.06 -0.04 1.69 1.76 1k5wA12 LYS 313 HD3 0.10 0.01 -0.09 -0.04 1.68 1.65 1k5wA12 LYS 313 HE2 0.38 -0.01 -0.11 -0.04 2.99 3.20 1k5wA12 LYS 313 HE3 0.20 -0.03 -0.09 -0.04 2.99 3.03 1k5wA12 ILE 314 H -0.34 0.34 0.07 -0.55 8.25 7.77 1k5wA12 ILE 314 HA -0.22 0.36 0.94 -0.75 4.18 4.50 1k5wA12 ILE 314 HB -0.20 -0.07 -0.01 -0.04 1.89 1.57 1k5wA12 ILE 314 HG12 -0.27 0.02 -0.21 -0.04 1.49 0.99 1k5wA12 ILE 314 HG13 -0.34 0.05 -0.33 -0.04 1.21 0.55 1k5wA12 ILE 314 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.44 1k5wA12 ILE 314 HD13 -0.72 -0.01 -0.30 -0.04 0.88 -0.19 1k5wA12 HIS 315 H -0.09 0.29 0.27 -0.55 8.41 8.33 1k5wA12 HIS 315 HA -0.02 0.35 1.18 -0.75 4.63 5.38 1k5wA12 HIS 315 HB2 -0.10 -0.05 0.16 -0.04 3.26 3.24 1k5wA12 HIS 315 HB3 -0.07 -0.00 0.02 -0.04 3.20 3.10 1k5wA12 HIS 315 HD2 -0.09 0.26 -0.15 -0.04 6.97 6.94 1k5wA12 HIS 315 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 1k5wA12 LEU 316 H 0.03 0.88 0.35 -0.55 8.37 9.08 1k5wA12 LEU 316 HA -0.20 0.28 0.95 -0.75 4.35 4.62 1k5wA12 LEU 316 HB2 -0.42 -0.01 -0.05 -0.04 1.64 1.13 1k5wA12 LEU 316 HB3 0.06 -0.14 0.25 -0.04 1.64 1.77 1k5wA12 LEU 316 HG -0.03 0.04 -0.26 -0.04 1.64 1.35 1k5wA12 LEU 316 HD13 -0.19 0.01 -0.16 -0.04 0.93 0.55 1k5wA12 LEU 316 HD23 0.14 -0.00 -0.12 -0.04 0.89 0.87 1k5wA12 MET 317 H -0.13 0.49 0.26 -0.55 8.47 8.54 1k5wA12 MET 317 HA -0.04 0.39 0.90 -0.75 4.52 5.02 1k5wA12 MET 317 HB2 -0.10 -0.00 -0.07 -0.04 2.15 1.93 1k5wA12 MET 317 HB3 -0.07 -0.08 -0.41 -0.04 2.03 1.43 1k5wA12 MET 317 HG2 -0.04 -0.10 -0.50 -0.04 2.63 1.95 1k5wA12 MET 317 HG3 -0.09 0.11 -0.15 -0.04 2.56 2.39 1k5wA12 MET 317 HE3 -0.12 -0.00 -0.20 -0.04 2.10 1.74 1k5wA12 GLN 318 H -0.04 0.89 0.23 -0.55 8.47 9.00 1k5wA12 GLN 318 HA -0.05 0.18 0.86 -0.75 4.36 4.59 1k5wA12 GLN 318 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 1k5wA12 GLN 318 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1k5wA12 GLN 318 HG2 -0.00 -0.04 -0.12 -0.04 2.40 2.20 1k5wA12 GLN 318 HG3 0.01 0.00 -0.05 -0.04 2.39 2.32 1k5wA12 GLN 318 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.90 1k5wA12 GLN 318 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1k5wA12 ASN 319 H -0.10 0.47 0.19 -0.55 8.53 8.54 1k5wA12 ASN 319 HA -0.16 0.06 0.30 -0.75 4.76 4.21 1k5wA12 ASN 319 HB2 -0.11 0.14 -0.16 -0.04 2.88 2.71 1k5wA12 ASN 319 HB3 -0.15 0.00 0.21 -0.04 2.79 2.81 1k5wA12 ASN 319 HD21 -0.58 -0.01 0.08 -0.04 7.03 6.48 1k5wA12 ASN 319 HD22 -0.47 -0.01 0.08 -0.04 7.74 7.30 1k5wA12 GLY 320 H -0.09 -0.03 -0.45 -0.55 8.43 7.31 1k5wA12 GLY 320 HA2 -0.09 -0.02 0.13 -0.51 4.01 3.51 1k5wA12 GLY 320 HA3 -0.08 0.30 0.65 -0.51 4.01 4.37 1k5wA12 LYS 321 H -0.07 -0.09 -0.42 -0.55 8.42 7.29 1k5wA12 LYS 321 HA -0.04 0.17 0.88 -0.75 4.32 4.58 1k5wA12 LYS 321 HB2 -0.04 0.11 0.13 -0.04 1.87 2.03 1k5wA12 LYS 321 HB3 -0.02 0.04 -0.00 -0.04 1.79 1.76 1k5wA12 LYS 321 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.30 1k5wA12 LYS 321 HG3 -0.04 0.13 -0.24 -0.04 1.46 1.27 1k5wA12 LYS 321 HD2 -0.06 0.15 -0.35 -0.04 1.69 1.39 1k5wA12 LYS 321 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 1k5wA12 LYS 321 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.80 1k5wA12 LYS 321 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.87 1k5wA12 ARG 322 H -0.03 0.18 0.02 -0.55 8.46 8.08 1k5wA12 ARG 322 HA -0.01 -0.04 0.30 -0.75 4.34 3.84 1k5wA12 ARG 322 HB2 0.03 0.03 -0.11 -0.04 1.90 1.81 1k5wA12 ARG 322 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 1k5wA12 ARG 322 HG2 -0.02 0.02 0.04 -0.04 1.67 1.66 1k5wA12 ARG 322 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.71 1k5wA12 ARG 322 HD2 0.02 0.00 -0.11 -0.04 3.22 3.09 1k5wA12 ARG 322 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1k5wA12 LEU 323 H 0.03 0.32 0.37 -0.55 8.37 8.54 1k5wA12 LEU 323 HA 0.03 0.18 0.99 -0.75 4.35 4.79 1k5wA12 LEU 323 HB2 0.06 -0.07 0.17 -0.04 1.64 1.75 1k5wA12 LEU 323 HB3 0.05 -0.05 0.08 -0.04 1.64 1.68 1k5wA12 LEU 323 HG -0.00 0.06 0.19 -0.04 1.64 1.84 1k5wA12 LEU 323 HD13 0.02 -0.05 -0.18 -0.04 0.93 0.68 1k5wA12 LEU 323 HD23 0.00 0.05 -0.17 -0.04 0.89 0.73 1k5wA12 LYS 324 H 0.08 0.32 0.42 -0.55 8.42 8.68 1k5wA12 LYS 324 HA 0.09 0.26 0.95 -0.75 4.32 4.87 1k5wA12 LYS 324 HB2 0.43 -0.10 0.08 -0.04 1.87 2.23 1k5wA12 LYS 324 HB3 0.30 0.04 0.01 -0.04 1.79 2.10 1k5wA12 LYS 324 HG2 0.13 0.06 -0.43 -0.04 1.46 1.19 1k5wA12 LYS 324 HG3 0.30 -0.07 -0.05 -0.04 1.46 1.60 1k5wA12 LYS 324 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1k5wA12 LYS 324 HD3 0.05 0.06 0.10 -0.04 1.68 1.84 1k5wA12 LYS 324 HE2 0.04 0.07 0.03 -0.04 2.99 3.08 1k5wA12 LYS 324 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 1k5wA12 LYS 325 H 0.04 0.26 0.15 -0.55 8.42 8.32 1k5wA12 LYS 325 HA -0.20 0.33 1.08 -0.75 4.32 4.78 1k5wA12 LYS 325 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 1k5wA12 LYS 325 HB3 -0.17 0.06 0.06 -0.04 1.79 1.70 1k5wA12 LYS 325 HG2 0.22 0.02 -0.14 -0.04 1.46 1.51 1k5wA12 LYS 325 HG3 0.13 0.05 -0.79 -0.04 1.46 0.81 1k5wA12 LYS 325 HD2 0.05 -0.08 -0.17 -0.04 1.69 1.45 1k5wA12 LYS 325 HD3 0.05 0.04 -0.06 -0.04 1.68 1.66 1k5wA12 LYS 325 HE2 0.07 -0.01 -0.17 -0.04 2.99 2.83 1k5wA12 LYS 325 HE3 0.05 0.01 -0.38 -0.04 2.99 2.63 1k5wA12 LYS 326 H -0.24 0.90 0.40 -0.55 8.42 8.92 1k5wA12 LYS 326 HA -0.08 0.25 0.99 -0.75 4.32 4.72 1k5wA12 LYS 326 HB2 -0.39 -0.10 0.03 -0.04 1.87 1.38 1k5wA12 LYS 326 HB3 -0.17 0.01 0.13 -0.04 1.79 1.72 1k5wA12 LYS 326 HG2 -0.09 -0.08 -0.43 -0.04 1.46 0.82 1k5wA12 LYS 326 HG3 -0.16 -0.04 -0.12 -0.04 1.46 1.10 1k5wA12 LYS 326 HD2 0.18 -0.01 0.03 -0.04 1.69 1.85 1k5wA12 LYS 326 HD3 -0.06 0.07 0.01 -0.04 1.68 1.66 1k5wA12 LYS 326 HE2 -1.10 -0.05 -0.06 -0.04 2.99 1.75 1k5wA12 LYS 326 HE3 -0.24 0.03 0.06 -0.04 2.99 2.80 1k5wA12 LYS 327 H -0.01 0.25 0.21 -0.55 8.42 8.31 1k5wA12 LYS 327 HA -0.07 0.15 0.92 -0.75 4.32 4.57 1k5wA12 LYS 327 HB2 0.06 0.10 0.05 -0.04 1.87 2.04 1k5wA12 LYS 327 HB3 0.01 0.02 -0.22 -0.04 1.79 1.56 1k5wA12 LYS 327 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.34 1k5wA12 LYS 327 HG3 0.05 -0.07 0.13 -0.04 1.46 1.52 1k5wA12 LYS 327 HD2 0.01 0.20 -0.24 -0.04 1.69 1.62 1k5wA12 LYS 327 HD3 -0.11 -0.01 -0.09 -0.04 1.68 1.43 1k5wA12 LYS 327 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1k5wA12 LYS 327 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1k5wA12 THR 328 H 0.07 0.77 0.31 -0.55 8.28 8.88 1k5wA12 THR 328 HA 0.37 0.13 0.72 -0.75 4.39 4.85 1k5wA12 THR 328 HB 0.28 -0.10 0.18 -0.04 4.32 4.64 1k5wA12 THR 328 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.11 1k5wA12 THR 329 H 0.37 0.04 0.14 -0.55 8.28 8.28 1k5wA12 THR 329 HA 0.10 0.13 0.45 -0.75 4.39 4.32 1k5wA12 THR 329 HB 0.11 0.02 0.11 -0.04 4.32 4.52 1k5wA12 THR 329 HG23 0.14 -0.00 -0.11 -0.04 1.22 1.21 1k5wA12 ILE 330 H 0.04 0.14 0.12 -0.55 8.25 8.00 1k5wA12 ILE 330 HA 0.29 0.27 0.87 -0.75 4.18 4.86 1k5wA12 ILE 330 HB -0.10 -0.07 0.11 -0.04 1.89 1.80 1k5wA12 ILE 330 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.31 1k5wA12 ILE 330 HG13 -0.05 0.05 -0.36 -0.04 1.21 0.81 1k5wA12 ILE 330 HG23 0.20 0.00 -0.24 -0.04 0.93 0.84 1k5wA12 ILE 330 HD13 -0.11 0.00 -0.02 -0.04 0.88 0.71 1k5wA12 LYS 331 H 0.20 0.58 0.09 -0.55 8.42 8.73 1k5wA12 LYS 331 HA -0.01 0.04 0.51 -0.75 4.32 4.11 1k5wA12 LYS 331 HB2 0.02 -0.00 -0.05 -0.04 1.87 1.80 1k5wA12 LYS 331 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.66 1k5wA12 LYS 331 HG2 0.15 0.23 0.11 -0.04 1.46 1.91 1k5wA12 LYS 331 HG3 0.11 -0.11 -0.12 -0.04 1.46 1.31 1k5wA12 LYS 331 HD2 0.15 -0.04 -0.12 -0.04 1.69 1.64 1k5wA12 LYS 331 HD3 0.41 0.19 -0.11 -0.04 1.68 2.14 1k5wA12 LYS 331 HE2 0.19 -0.01 -0.20 -0.04 2.99 2.92 1k5wA12 LYS 331 HE3 0.36 -0.03 -0.17 -0.04 2.99 3.11 1k5wA12 LYS 332 H -0.01 0.27 0.26 -0.55 8.42 8.39 1k5wA12 LYS 332 HA 0.02 -0.07 0.41 -0.75 4.32 3.93 1k5wA12 LYS 332 HB2 -0.02 0.00 0.11 -0.04 1.87 1.93 1k5wA12 LYS 332 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.74 1k5wA12 LYS 332 HG2 -0.07 0.17 0.10 -0.04 1.46 1.61 1k5wA12 LYS 332 HG3 -0.06 -0.01 0.10 -0.04 1.46 1.45 1k5wA12 LYS 332 HD2 -0.11 -0.01 0.03 -0.04 1.69 1.56 1k5wA12 LYS 332 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.53 1k5wA12 LYS 332 HE2 -0.27 0.07 0.03 -0.04 2.99 2.78 1k5wA12 LYS 332 HE3 -0.38 -0.01 0.01 -0.04 2.99 2.56 1k5wA12 ASN 333 H 0.05 -0.01 0.18 -0.55 8.53 8.20 1k5wA12 ASN 333 HA 0.04 -0.07 0.47 -0.75 4.76 4.45 1k5wA12 ASN 333 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 1k5wA12 ASN 333 HB3 0.03 -0.05 0.06 -0.04 2.79 2.78 1k5wA12 ASN 333 HD21 0.02 -0.05 0.27 -0.04 7.03 7.22 1k5wA12 ASN 333 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 1k5wA12 THR 334 H 0.05 0.73 0.37 -0.55 8.28 8.88 1k5wA12 THR 334 HA 0.04 0.00 0.40 -0.75 4.39 4.08 1k5wA12 THR 334 HB 0.03 0.31 0.13 -0.04 4.32 4.75 1k5wA12 THR 334 HG23 0.05 0.03 -0.42 -0.04 1.22 0.84 1k5wA12 LEU 335 H 0.05 -0.03 0.18 -0.55 8.37 8.02 1k5wA12 LEU 335 HA 0.07 0.19 0.69 -0.75 4.35 4.54 1k5wA12 LEU 335 HB2 0.04 -0.05 -0.06 -0.04 1.64 1.53 1k5wA12 LEU 335 HB3 0.04 0.25 0.06 -0.04 1.64 1.96 1k5wA12 LEU 335 HG 0.04 -0.23 -0.53 -0.04 1.64 0.87 1k5wA12 LEU 335 HD13 0.03 0.03 -0.10 -0.04 0.93 0.85 1k5wA12 LEU 335 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1k5wA12 ASN 336 H 0.07 -0.11 0.11 -0.55 8.53 8.05 1k5wA12 ASN 336 HA 0.12 0.42 1.00 -0.75 4.76 5.54 1k5wA12 ASN 336 HB2 0.07 0.01 0.24 -0.04 2.88 3.15 1k5wA12 ASN 336 HB3 0.09 0.05 0.27 -0.04 2.79 3.16 1k5wA12 ASN 336 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.86 1k5wA12 ASN 336 HD22 0.03 0.11 -0.13 -0.04 7.74 7.71 1k5wA12 PRO 337 HA 0.10 0.13 0.72 -0.51 4.44 4.88 1k5wA12 PRO 337 HB2 -0.03 0.14 0.03 -0.04 2.28 2.38 1k5wA12 PRO 337 HB3 0.04 0.03 0.03 -0.04 2.02 2.07 1k5wA12 PRO 337 HG2 0.12 0.00 -0.11 -0.04 2.03 2.00 1k5wA12 PRO 337 HG3 0.08 0.08 -0.12 -0.04 2.03 2.03 1k5wA12 PRO 337 HD2 0.16 0.11 0.05 -0.04 3.68 3.96 1k5wA12 PRO 337 HD3 0.11 -0.09 -0.42 -0.04 3.65 3.21 1k5wA12 TYR 338 H 0.14 0.14 0.20 -0.55 8.29 8.21 1k5wA12 TYR 338 HA 0.13 0.11 0.99 -0.75 4.56 5.03 1k5wA12 TYR 338 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 1k5wA12 TYR 338 HB3 0.02 0.06 -0.03 -0.04 2.98 2.99 1k5wA12 TYR 338 HD2 0.08 0.02 -0.09 -0.04 7.15 7.11 1k5wA12 TYR 338 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 1k5wA12 TYR 339 H -0.03 0.96 0.33 -0.55 8.29 8.99 1k5wA12 TYR 339 HA 0.10 0.18 0.85 -0.75 4.56 4.94 1k5wA12 TYR 339 HB2 -0.02 -0.08 -0.50 -0.04 3.06 2.42 1k5wA12 TYR 339 HB3 0.07 -0.10 -0.17 -0.04 2.98 2.74 1k5wA12 TYR 339 HD2 0.07 -0.04 -0.22 -0.04 7.15 6.91 1k5wA12 TYR 339 HE2 0.11 -0.06 -0.10 -0.04 6.85 6.76 1k5wA12 ASN 340 H 0.16 0.06 0.13 -0.55 8.53 8.34 1k5wA12 ASN 340 HA 0.13 0.06 0.47 -0.75 4.76 4.67 1k5wA12 ASN 340 HB2 0.31 -0.08 -0.29 -0.04 2.88 2.77 1k5wA12 ASN 340 HB3 0.14 0.09 0.32 -0.04 2.79 3.30 1k5wA12 ASN 340 HD21 0.20 -0.03 0.08 -0.04 7.03 7.24 1k5wA12 ASN 340 HD22 0.13 -0.02 -0.01 -0.04 7.74 7.81 1k5wA12 GLU 341 H 0.19 0.10 -0.00 -0.55 8.60 8.35 1k5wA12 GLU 341 HA 0.04 0.18 0.70 -0.75 4.29 4.47 1k5wA12 GLU 341 HB2 0.25 -0.13 0.07 -0.04 2.09 2.23 1k5wA12 GLU 341 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1k5wA12 GLU 341 HG2 0.06 0.08 -0.01 -0.04 2.34 2.43 1k5wA12 GLU 341 HG3 0.27 0.05 -0.17 -0.04 2.34 2.45 1k5wA12 SER 342 H -0.10 0.20 0.17 -0.55 8.46 8.18 1k5wA12 SER 342 HA 0.09 0.12 1.04 -0.75 4.49 4.99 1k5wA12 SER 342 HB2 0.03 0.05 -0.05 -0.04 3.95 3.94 1k5wA12 SER 342 HB3 0.02 0.03 -0.07 -0.04 3.93 3.87 1k5wA12 PHE 343 H 0.27 0.78 0.35 -0.55 8.34 9.19 1k5wA12 PHE 343 HA -0.01 0.18 0.92 -0.75 4.62 4.96 1k5wA12 PHE 343 HB2 0.12 0.13 0.11 -0.04 3.15 3.48 1k5wA12 PHE 343 HB3 0.01 -0.03 0.02 -0.04 3.06 3.02 1k5wA12 PHE 343 HD2 -0.03 0.05 -0.09 -0.04 7.28 7.16 1k5wA12 PHE 343 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 1k5wA12 PHE 343 HZ 0.01 0.07 -0.28 -0.04 7.32 7.07 1k5wA12 SER 344 H 0.03 0.20 0.18 -0.55 8.46 8.32 1k5wA12 SER 344 HA 0.17 0.22 1.05 -0.75 4.49 5.17 1k5wA12 SER 344 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1k5wA12 SER 344 HB3 0.03 0.09 0.03 -0.04 3.93 4.04 1k5wA12 PHE 345 H 0.28 1.10 0.39 -0.55 8.34 9.55 1k5wA12 PHE 345 HA 0.06 0.19 0.89 -0.75 4.62 5.01 1k5wA12 PHE 345 HB2 0.12 -0.02 -0.10 -0.04 3.15 3.11 1k5wA12 PHE 345 HB3 0.10 -0.04 -0.04 -0.04 3.06 3.04 1k5wA12 PHE 345 HD2 0.07 -0.01 -0.26 -0.04 7.28 7.04 1k5wA12 PHE 345 HE2 -0.03 -0.05 -0.23 -0.04 7.38 7.03 1k5wA12 PHE 345 HZ -0.14 -0.03 -0.28 -0.04 7.32 6.84 1k5wA12 GLU 346 H 0.24 0.17 0.06 -0.55 8.60 8.51 1k5wA12 GLU 346 HA 0.11 0.25 1.01 -0.75 4.29 4.91 1k5wA12 GLU 346 HB2 0.09 -0.03 0.21 -0.04 2.09 2.32 1k5wA12 GLU 346 HB3 0.07 0.06 0.14 -0.04 1.99 2.23 1k5wA12 GLU 346 HG2 0.04 0.09 -0.09 -0.04 2.34 2.34 1k5wA12 GLU 346 HG3 0.04 -0.06 -0.15 -0.04 2.34 2.13 1k5wA12 VAL 347 H 0.22 -0.01 -0.06 -0.55 8.24 7.83 1k5wA12 VAL 347 HA 0.18 0.23 0.91 -0.75 4.13 4.70 1k5wA12 VAL 347 HB 0.39 -0.07 -0.05 -0.04 2.12 2.35 1k5wA12 VAL 347 HG13 0.20 0.02 -0.30 -0.04 0.97 0.85 1k5wA12 VAL 347 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.89 1k5wA12 PRO 348 HA 0.19 0.22 0.55 -0.51 4.44 4.89 1k5wA12 PRO 348 HB2 0.14 -0.12 0.07 -0.04 2.28 2.32 1k5wA12 PRO 348 HB3 0.11 0.17 0.12 -0.04 2.02 2.38 1k5wA12 PRO 348 HG2 0.10 -0.13 0.03 -0.04 2.03 2.00 1k5wA12 PRO 348 HG3 0.09 0.15 0.06 -0.04 2.03 2.29 1k5wA12 PRO 348 HD2 0.13 0.01 0.22 -0.04 3.68 4.00 1k5wA12 PRO 348 HD3 0.12 0.35 0.21 -0.04 3.65 4.29 1k5wA12 PHE 349 H 0.33 0.28 0.19 -0.55 8.34 8.59 1k5wA12 PHE 349 HA 0.21 0.08 0.35 -0.75 4.62 4.50 1k5wA12 PHE 349 HB2 0.13 0.07 0.19 -0.04 3.15 3.49 1k5wA12 PHE 349 HB3 0.08 0.03 0.04 -0.04 3.06 3.16 1k5wA12 PHE 349 HD2 0.15 -0.02 0.01 -0.04 7.28 7.37 1k5wA12 PHE 349 HE2 0.03 0.04 0.02 -0.04 7.38 7.43 1k5wA12 PHE 349 HZ 0.01 0.05 0.02 -0.04 7.32 7.35 1k5wA12 GLU 350 H 0.15 0.02 -0.60 -0.55 8.60 7.62 1k5wA12 GLU 350 HA -0.07 0.19 0.59 -0.75 4.29 4.25 1k5wA12 GLU 350 HB2 0.03 0.05 0.08 -0.04 2.09 2.20 1k5wA12 GLU 350 HB3 0.07 0.01 0.01 -0.04 1.99 2.04 1k5wA12 GLU 350 HG2 0.08 -0.13 -0.09 -0.04 2.34 2.17 1k5wA12 GLU 350 HG3 0.05 0.05 -0.15 -0.04 2.34 2.25 1k5wA12 GLN 351 H 0.07 0.64 -0.20 -0.55 8.47 8.44 1k5wA12 GLN 351 HA 0.04 0.24 0.90 -0.75 4.36 4.78 1k5wA12 GLN 351 HB2 0.09 -0.01 0.05 -0.04 2.15 2.23 1k5wA12 GLN 351 HB3 0.11 -0.02 -0.07 -0.04 2.02 2.00 1k5wA12 GLN 351 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.32 1k5wA12 GLN 351 HG3 0.03 0.07 -0.02 -0.04 2.39 2.43 1k5wA12 GLN 351 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 1k5wA12 GLN 351 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 1k5wA12 ILE 352 H 0.02 0.51 -0.02 -0.55 8.25 8.21 1k5wA12 ILE 352 HA 0.13 0.02 0.28 -0.75 4.18 3.86 1k5wA12 ILE 352 HB -0.86 0.03 -0.11 -0.04 1.89 0.91 1k5wA12 ILE 352 HG12 -1.25 0.02 -0.11 -0.04 1.49 0.11 1k5wA12 ILE 352 HG13 -0.74 0.05 -0.21 -0.04 1.21 0.27 1k5wA12 ILE 352 HG23 -0.37 0.01 -0.05 -0.04 0.93 0.49 1k5wA12 ILE 352 HD13 -1.03 -0.01 -0.06 -0.04 0.88 -0.26 1k5wA12 GLN 353 H -0.06 0.14 -0.55 -0.55 8.47 7.45 1k5wA12 GLN 353 HA 0.23 0.15 0.58 -0.75 4.36 4.57 1k5wA12 GLN 353 HB2 -0.01 0.05 -0.08 -0.04 2.15 2.06 1k5wA12 GLN 353 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1k5wA12 GLN 353 HG2 -0.25 -0.06 -0.15 -0.04 2.40 1.90 1k5wA12 GLN 353 HG3 -0.36 0.14 -0.00 -0.04 2.39 2.13 1k5wA12 GLN 353 HE21 -0.35 -0.01 -0.02 -0.04 6.97 6.56 1k5wA12 GLN 353 HE22 -0.14 0.00 -0.02 -0.04 7.69 7.50 1k5wA12 LYS 354 H 0.16 0.46 -0.50 -0.55 8.42 7.99 1k5wA12 LYS 354 HA 0.22 0.15 0.92 -0.75 4.32 4.86 1k5wA12 LYS 354 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1k5wA12 LYS 354 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 1k5wA12 LYS 354 HG2 -0.04 -0.00 -0.02 -0.04 1.46 1.36 1k5wA12 LYS 354 HG3 0.06 -0.08 -0.36 -0.04 1.46 1.05 1k5wA12 LYS 354 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1k5wA12 LYS 354 HD3 0.00 0.16 0.12 -0.04 1.68 1.92 1k5wA12 LYS 354 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1k5wA12 LYS 354 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.85 1k5wA12 VAL 355 H 0.17 0.39 0.13 -0.55 8.24 8.39 1k5wA12 VAL 355 HA -0.07 0.25 0.95 -0.75 4.13 4.51 1k5wA12 VAL 355 HB -0.06 -0.10 -0.01 -0.04 2.12 1.91 1k5wA12 VAL 355 HG13 0.05 -0.05 -0.18 -0.04 0.97 0.75 1k5wA12 VAL 355 HG23 0.28 0.01 -0.14 -0.04 0.95 1.06 1k5wA12 GLN 356 H -0.25 0.32 0.28 -0.55 8.47 8.26 1k5wA12 GLN 356 HA -1.13 0.30 0.89 -0.75 4.36 3.67 1k5wA12 GLN 356 HB2 -0.22 -0.06 -0.03 -0.04 2.15 1.80 1k5wA12 GLN 356 HB3 -0.27 -0.02 -0.35 -0.04 2.02 1.34 1k5wA12 GLN 356 HG2 -0.17 0.20 -0.41 -0.04 2.40 1.99 1k5wA12 GLN 356 HG3 -0.32 0.07 -0.73 -0.04 2.39 1.37 1k5wA12 GLN 356 HE21 -0.09 -0.22 -0.02 -0.04 6.97 6.60 1k5wA12 GLN 356 HE22 -0.11 0.10 -0.06 -0.04 7.69 7.58 1k5wA12 VAL 357 H -0.85 0.60 0.21 -0.55 8.24 7.65 1k5wA12 VAL 357 HA -0.32 0.25 0.78 -0.75 4.13 4.08 1k5wA12 VAL 357 HB -0.18 0.01 0.18 -0.04 2.12 2.09 1k5wA12 VAL 357 HG13 -0.29 -0.01 -0.22 -0.04 0.97 0.41 1k5wA12 VAL 357 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 1k5wA12 VAL 358 H -0.15 0.71 0.40 -0.55 8.24 8.66 1k5wA12 VAL 358 HA -0.06 0.18 0.99 -0.75 4.13 4.49 1k5wA12 VAL 358 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 1k5wA12 VAL 358 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 1k5wA12 VAL 358 HG23 -0.09 0.06 -0.04 -0.04 0.95 0.84 1k5wA12 VAL 359 H -0.19 0.51 0.22 -0.55 8.24 8.23 1k5wA12 VAL 359 HA -0.24 0.27 0.82 -0.75 4.13 4.23 1k5wA12 VAL 359 HB -0.41 -0.09 0.15 -0.04 2.12 1.74 1k5wA12 VAL 359 HG13 -0.27 -0.01 -0.21 -0.04 0.97 0.43 1k5wA12 VAL 359 HG23 -1.61 0.02 -0.16 -0.04 0.95 -0.84 1k5wA12 THR 360 H -0.03 1.03 0.46 -0.55 8.28 9.18 1k5wA12 THR 360 HA -0.01 0.09 1.23 -0.75 4.39 4.95 1k5wA12 THR 360 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1k5wA12 THR 360 HG23 -0.03 0.07 -0.07 -0.04 1.22 1.15 1k5wA12 VAL 361 H -0.02 0.60 0.31 -0.55 8.24 8.58 1k5wA12 VAL 361 HA -0.11 0.35 1.05 -0.75 4.13 4.67 1k5wA12 VAL 361 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1k5wA12 VAL 361 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 1k5wA12 VAL 361 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1k5wA12 LEU 362 H -0.53 0.93 0.45 -0.55 8.37 8.67 1k5wA12 LEU 362 HA -0.20 -0.09 1.19 -0.75 4.35 4.50 1k5wA12 LEU 362 HB2 -1.04 0.01 -0.01 -0.04 1.64 0.56 1k5wA12 LEU 362 HB3 -0.24 0.17 -0.08 -0.04 1.64 1.45 1k5wA12 LEU 362 HG -0.12 -0.08 -0.31 -0.04 1.64 1.09 1k5wA12 LEU 362 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 1k5wA12 LEU 362 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.68 1k5wA12 ASP 363 H -0.10 0.77 0.23 -0.55 8.40 8.75 1k5wA12 ASP 363 HA 0.06 0.06 0.43 -0.75 4.63 4.42 1k5wA12 ASP 363 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1k5wA12 ASP 363 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1k5wA12 TYR 364 H 0.35 0.79 0.16 -0.55 8.29 9.04 1k5wA12 TYR 364 HA 0.25 0.08 0.52 -0.75 4.56 4.66 1k5wA12 TYR 364 HB2 0.27 0.07 0.04 -0.04 3.06 3.39 1k5wA12 TYR 364 HB3 0.15 -0.03 0.13 -0.04 2.98 3.19 1k5wA12 TYR 364 HD2 -0.02 -0.04 -0.29 -0.04 7.15 6.76 1k5wA12 TYR 364 HE2 -0.01 -0.08 0.02 -0.04 6.85 6.73 1k5wA12 ASP 365 H -0.46 0.24 -0.12 -0.55 8.40 7.51 1k5wA12 ASP 365 HA 0.13 0.11 0.70 -0.75 4.63 4.81 1k5wA12 ASP 365 HB2 -0.05 0.37 0.13 -0.04 2.71 3.12 1k5wA12 ASP 365 HB3 0.00 -0.09 0.08 -0.04 2.70 2.66 1k5wA12 LYS 366 H 0.39 0.15 -0.09 -0.55 8.42 8.32 1k5wA12 LYS 366 HA 0.35 0.04 0.34 -0.75 4.32 4.30 1k5wA12 LYS 366 HB2 0.10 0.02 -0.01 -0.04 1.87 1.93 1k5wA12 LYS 366 HB3 0.03 0.02 -0.11 -0.04 1.79 1.69 1k5wA12 LYS 366 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1k5wA12 LYS 366 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.41 1k5wA12 LYS 366 HD2 0.09 0.03 -0.14 -0.04 1.69 1.63 1k5wA12 LYS 366 HD3 0.13 -0.01 0.02 -0.04 1.68 1.78 1k5wA12 LYS 366 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1k5wA12 LYS 366 HE3 0.05 0.01 -0.02 -0.04 2.99 3.00 1k5wA12 ILE 367 H -0.04 0.09 0.32 -0.55 8.25 8.07 1k5wA12 ILE 367 HA -0.12 0.19 0.80 -0.75 4.18 4.30 1k5wA12 ILE 367 HB -0.01 -0.15 0.16 -0.04 1.89 1.85 1k5wA12 ILE 367 HG12 0.03 -0.13 -0.47 -0.04 1.49 0.87 1k5wA12 ILE 367 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.11 1k5wA12 ILE 367 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.80 1k5wA12 ILE 367 HD13 0.03 0.07 -0.01 -0.04 0.88 0.93 1k5wA12 GLY 368 H -0.03 -0.00 0.17 -0.55 8.43 8.02 1k5wA12 GLY 368 HA2 -0.02 0.00 0.35 -0.51 4.01 3.83 1k5wA12 GLY 368 HA3 -0.02 -0.05 0.43 -0.51 4.01 3.86 1k5wA12 LYS 369 H -0.03 0.10 0.12 -0.55 8.42 8.06 1k5wA12 LYS 369 HA -0.03 0.24 0.95 -0.75 4.32 4.73 1k5wA12 LYS 369 HB2 -0.01 -0.06 -0.09 -0.04 1.87 1.67 1k5wA12 LYS 369 HB3 -0.01 -0.02 -0.12 -0.04 1.79 1.59 1k5wA12 LYS 369 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.46 1k5wA12 LYS 369 HG3 -0.01 0.07 0.05 -0.04 1.46 1.52 1k5wA12 LYS 369 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1k5wA12 LYS 369 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1k5wA12 LYS 369 HE2 -0.01 0.07 -0.13 -0.04 2.99 2.88 1k5wA12 LYS 369 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1k5wA12 ASN 370 H -0.01 0.17 0.10 -0.55 8.53 8.25 1k5wA12 ASN 370 HA 0.00 0.17 0.92 -0.75 4.76 5.10 1k5wA12 ASN 370 HB2 0.13 0.04 -0.12 -0.04 2.88 2.90 1k5wA12 ASN 370 HB3 0.09 -0.04 -0.05 -0.04 2.79 2.75 1k5wA12 ASN 370 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.93 1k5wA12 ASN 370 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1k5wA12 ASP 371 H 0.02 0.26 0.13 -0.55 8.40 8.26 1k5wA12 ASP 371 HA -0.00 0.07 0.46 -0.75 4.63 4.40 1k5wA12 ASP 371 HB2 0.01 -0.07 0.02 -0.04 2.71 2.62 1k5wA12 ASP 371 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1k5wA12 ALA 372 H -0.01 0.16 0.16 -0.55 8.40 8.16 1k5wA12 ALA 372 HA -0.06 0.14 0.95 -0.75 4.34 4.62 1k5wA12 ALA 372 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1k5wA12 ILE 373 H -0.06 0.41 0.43 -0.55 8.25 8.48 1k5wA12 ILE 373 HA -0.00 0.07 0.51 -0.75 4.18 4.01 1k5wA12 ILE 373 HB -0.02 0.18 0.03 -0.04 1.89 2.04 1k5wA12 ILE 373 HG12 -0.02 -0.10 -0.13 -0.04 1.49 1.20 1k5wA12 ILE 373 HG13 -0.01 -0.06 -0.20 -0.04 1.21 0.89 1k5wA12 ILE 373 HG23 0.03 -0.04 -0.04 -0.04 0.93 0.84 1k5wA12 ILE 373 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 1k5wA12 GLY 374 H -0.02 0.39 0.17 -0.55 8.43 8.43 1k5wA12 GLY 374 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 1k5wA12 GLY 374 HA3 0.03 0.10 0.48 -0.51 4.01 4.11 1k5wA12 LYS 375 H 0.05 0.53 0.27 -0.55 8.42 8.71 1k5wA12 LYS 375 HA 0.04 0.15 0.86 -0.75 4.32 4.62 1k5wA12 LYS 375 HB2 -0.00 0.08 -0.09 -0.04 1.87 1.82 1k5wA12 LYS 375 HB3 -0.01 -0.03 -0.31 -0.04 1.79 1.40 1k5wA12 LYS 375 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.31 1k5wA12 LYS 375 HG3 0.03 0.07 -0.40 -0.04 1.46 1.12 1k5wA12 LYS 375 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.45 1k5wA12 LYS 375 HD3 -0.07 0.03 0.00 -0.04 1.68 1.61 1k5wA12 LYS 375 HE2 -0.10 0.02 -0.24 -0.04 2.99 2.64 1k5wA12 LYS 375 HE3 -0.11 0.03 -0.19 -0.04 2.99 2.68 1k5wA12 VAL 376 H 0.06 1.08 0.40 -0.55 8.24 9.23 1k5wA12 VAL 376 HA 0.20 0.17 0.94 -0.75 4.13 4.68 1k5wA12 VAL 376 HB 0.18 0.01 -0.05 -0.04 2.12 2.22 1k5wA12 VAL 376 HG13 0.25 -0.00 -0.13 -0.04 0.97 1.05 1k5wA12 VAL 376 HG23 0.29 -0.02 -0.02 -0.04 0.95 1.16 1k5wA12 PHE 377 H -0.10 0.20 0.17 -0.55 8.34 8.06 1k5wA12 PHE 377 HA -0.15 0.24 0.90 -0.75 4.62 4.86 1k5wA12 PHE 377 HB2 -0.14 0.04 -0.22 -0.04 3.15 2.79 1k5wA12 PHE 377 HB3 -0.09 0.02 -0.29 -0.04 3.06 2.66 1k5wA12 PHE 377 HD2 -0.05 0.00 -0.21 -0.04 7.28 6.98 1k5wA12 PHE 377 HE2 -0.01 0.08 -0.03 -0.04 7.38 7.38 1k5wA12 PHE 377 HZ 0.00 0.00 0.07 -0.04 7.32 7.35 1k5wA12 VAL 378 H -0.16 0.58 0.08 -0.55 8.24 8.19 1k5wA12 VAL 378 HA -0.12 0.10 0.90 -0.75 4.13 4.26 1k5wA12 VAL 378 HB 0.20 -0.01 0.06 -0.04 2.12 2.33 1k5wA12 VAL 378 HG13 0.12 0.01 -0.15 -0.04 0.97 0.90 1k5wA12 VAL 378 HG23 0.01 0.05 0.17 -0.04 0.95 1.13 1k5wA12 GLY 379 H -0.17 0.23 -0.01 -0.55 8.43 7.93 1k5wA12 GLY 379 HA2 -1.31 0.06 0.30 -0.51 4.01 2.54 1k5wA12 GLY 379 HA3 -0.98 0.12 0.67 -0.51 4.01 3.31 1k5wA12 TYR 380 H -0.17 0.29 -0.08 -0.55 8.29 7.78 1k5wA12 TYR 380 HA -0.02 0.02 0.33 -0.75 4.56 4.13 1k5wA12 TYR 380 HB2 -0.10 0.08 -0.04 -0.04 3.06 2.95 1k5wA12 TYR 380 HB3 -0.07 0.04 -0.10 -0.04 2.98 2.81 1k5wA12 TYR 380 HD2 -0.01 -0.04 0.10 -0.04 7.15 7.16 1k5wA12 TYR 380 HE2 0.00 0.06 0.10 -0.04 6.85 6.98 1k5wA12 ASN 381 H 0.27 0.12 0.15 -0.55 8.53 8.52 1k5wA12 ASN 381 HA 0.11 0.01 0.32 -0.75 4.76 4.44 1k5wA12 ASN 381 HB2 0.04 0.02 -0.53 -0.04 2.88 2.36 1k5wA12 ASN 381 HB3 -0.00 0.07 0.13 -0.04 2.79 2.94 1k5wA12 ASN 381 HD21 0.10 -0.17 -0.15 -0.04 7.03 6.77 1k5wA12 ASN 381 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 1k5wA12 SER 382 H 0.06 0.05 -0.29 -0.55 8.46 7.74 1k5wA12 SER 382 HA 0.27 0.19 0.88 -0.75 4.49 5.08 1k5wA12 SER 382 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 1k5wA12 SER 382 HB3 -0.13 -0.18 0.05 -0.04 3.93 3.63 1k5wA12 THR 383 H 0.02 0.25 0.20 -0.55 8.28 8.21 1k5wA12 THR 383 HA 0.01 0.10 0.61 -0.75 4.39 4.36 1k5wA12 THR 383 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1k5wA12 THR 383 HG23 0.02 0.04 -0.17 -0.04 1.22 1.08 1k5wA12 GLY 384 H 0.01 0.25 0.14 -0.55 8.43 8.28 1k5wA12 GLY 384 HA2 -0.00 0.13 0.36 -0.51 4.01 3.99 1k5wA12 GLY 384 HA3 -0.01 0.17 0.95 -0.51 4.01 4.61 1k5wA12 ALA 385 H -0.02 0.24 0.23 -0.55 8.40 8.30 1k5wA12 ALA 385 HA -0.02 0.18 0.60 -0.75 4.34 4.35 1k5wA12 ALA 385 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1k5wA12 GLU 386 H -0.03 0.13 -0.06 -0.55 8.60 8.09 1k5wA12 GLU 386 HA 0.22 0.15 0.49 -0.75 4.29 4.39 1k5wA12 GLU 386 HB2 -0.24 -0.08 0.10 -0.04 2.09 1.84 1k5wA12 GLU 386 HB3 -0.27 0.40 0.25 -0.04 1.99 2.33 1k5wA12 GLU 386 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 1k5wA12 GLU 386 HG3 -0.13 -0.04 0.17 -0.04 2.34 2.30 1k5wA12 LEU 387 H -0.00 0.05 -0.40 -0.55 8.37 7.47 1k5wA12 LEU 387 HA 0.09 0.12 0.32 -0.75 4.35 4.12 1k5wA12 LEU 387 HB2 0.01 0.07 -0.55 -0.04 1.64 1.12 1k5wA12 LEU 387 HB3 0.02 -0.11 -0.12 -0.04 1.64 1.39 1k5wA12 LEU 387 HG 0.03 -0.02 -0.24 -0.04 1.64 1.36 1k5wA12 LEU 387 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.82 1k5wA12 LEU 387 HD23 -0.02 0.06 0.02 -0.04 0.89 0.90 1k5wA12 ARG 388 H 0.05 0.15 -0.54 -0.55 8.46 7.57 1k5wA12 ARG 388 HA 0.05 0.07 0.33 -0.75 4.34 4.03 1k5wA12 ARG 388 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 1k5wA12 ARG 388 HB3 0.02 0.27 0.19 -0.04 1.80 2.24 1k5wA12 ARG 388 HG2 0.02 0.09 0.17 -0.04 1.67 1.90 1k5wA12 ARG 388 HG3 0.03 0.04 -0.37 -0.04 1.67 1.33 1k5wA12 ARG 388 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1k5wA12 ARG 388 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1k5wA12 HIS 389 H 0.20 0.31 -0.46 -0.55 8.41 7.91 1k5wA12 HIS 389 HA 0.06 0.07 0.38 -0.75 4.63 4.39 1k5wA12 HIS 389 HB2 0.10 0.10 0.11 -0.04 3.26 3.53 1k5wA12 HIS 389 HB3 0.25 0.04 0.15 -0.04 3.20 3.59 1k5wA12 HIS 389 HD2 0.07 -0.06 -0.01 -0.04 6.97 6.93 1k5wA12 HIS 389 HE1 0.17 0.19 0.04 -0.04 7.75 8.10 1k5wA12 TRP 390 H 0.33 0.47 -0.07 -0.55 7.97 8.16 1k5wA12 TRP 390 HA -0.11 0.03 0.33 -0.75 4.62 4.13 1k5wA12 TRP 390 HB2 -0.06 -0.09 -0.17 -0.04 3.23 2.87 1k5wA12 TRP 390 HB3 -0.05 0.05 0.03 -0.04 3.23 3.22 1k5wA12 TRP 390 HD1 -0.10 -0.03 -0.14 -0.04 7.22 6.91 1k5wA12 TRP 390 HE1 -0.09 0.27 0.25 -0.04 10.20 10.59 1k5wA12 TRP 390 HE3 -0.15 -0.07 -0.01 -0.04 7.59 7.33 1k5wA12 TRP 390 HZ2 -0.12 -0.02 0.08 -0.04 7.44 7.34 1k5wA12 TRP 390 HZ3 -0.13 -0.06 -0.01 -0.04 7.13 6.88 1k5wA12 TRP 390 HH2 -0.12 -0.11 -0.11 -0.04 7.19 6.81 1k5wA12 SER 391 H 0.17 0.62 -0.22 -0.55 8.46 8.48 1k5wA12 SER 391 HA -0.12 0.02 0.39 -0.75 4.49 4.03 1k5wA12 SER 391 HB2 0.05 0.22 0.09 -0.04 3.95 4.27 1k5wA12 SER 391 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 1k5wA12 ASP 392 H 0.06 0.32 -0.53 -0.55 8.40 7.70 1k5wA12 ASP 392 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1k5wA12 ASP 392 HB2 0.13 0.07 0.32 -0.04 2.71 3.19 1k5wA12 ASP 392 HB3 0.06 -0.07 0.00 -0.04 2.70 2.65 1k5wA12 MET 393 H -0.06 0.49 -0.28 -0.55 8.47 8.07 1k5wA12 MET 393 HA -0.02 0.17 0.36 -0.75 4.52 4.28 1k5wA12 MET 393 HB2 -0.14 -0.02 0.07 -0.04 2.15 2.02 1k5wA12 MET 393 HB3 -0.49 0.20 0.17 -0.04 2.03 1.87 1k5wA12 MET 393 HG2 -0.16 -0.02 -0.29 -0.04 2.63 2.12 1k5wA12 MET 393 HG3 -0.05 0.08 -0.10 -0.04 2.56 2.46 1k5wA12 MET 393 HE3 -1.60 0.01 -0.00 -0.04 2.10 0.46 1k5wA12 LEU 394 H -0.32 0.41 -0.12 -0.55 8.37 7.79 1k5wA12 LEU 394 HA -0.10 -0.04 0.30 -0.75 4.35 3.76 1k5wA12 LEU 394 HB2 -0.22 0.12 0.09 -0.04 1.64 1.59 1k5wA12 LEU 394 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.48 1k5wA12 LEU 394 HG -0.62 -0.05 -0.04 -0.04 1.64 0.89 1k5wA12 LEU 394 HD13 -0.48 0.02 -0.14 -0.04 0.93 0.29 1k5wA12 LEU 394 HD23 -0.28 -0.03 -0.05 -0.04 0.89 0.49 1k5wA12 ALA 395 H -0.05 0.18 -0.90 -0.55 8.40 7.08 1k5wA12 ALA 395 HA 0.01 0.01 0.58 -0.75 4.34 4.19 1k5wA12 ALA 395 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1k5wA12 ASN 396 H -0.01 0.40 -0.15 -0.55 8.53 8.23 1k5wA12 ASN 396 HA 0.01 0.07 0.87 -0.75 4.76 4.96 1k5wA12 ASN 396 HB2 0.02 0.11 0.14 -0.04 2.88 3.10 1k5wA12 ASN 396 HB3 0.02 -0.10 0.17 -0.04 2.79 2.83 1k5wA12 ASN 396 HD21 0.01 0.11 -0.13 -0.04 7.03 6.97 1k5wA12 ASN 396 HD22 0.01 -0.06 -0.10 -0.04 7.74 7.54 1k5wA12 PRO 397 HA 0.08 -0.15 0.44 -0.51 4.44 4.30 1k5wA12 PRO 397 HB2 0.03 -0.06 0.27 -0.04 2.28 2.48 1k5wA12 PRO 397 HB3 0.19 -0.13 0.06 -0.04 2.02 2.10 1k5wA12 PRO 397 HG2 0.02 -0.11 0.11 -0.04 2.03 2.01 1k5wA12 PRO 397 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 1k5wA12 PRO 397 HD2 0.02 0.24 -0.41 -0.04 3.68 3.50 1k5wA12 PRO 397 HD3 0.04 0.25 -0.48 -0.04 3.65 3.42 1k5wA12 ARG 398 H 0.01 0.04 0.09 -0.55 8.46 8.04 1k5wA12 ARG 398 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1k5wA12 ARG 398 HB2 -0.00 0.00 0.02 -0.04 1.90 1.87 1k5wA12 ARG 398 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1k5wA12 ARG 398 HG2 -0.03 -0.02 0.14 -0.04 1.67 1.72 1k5wA12 ARG 398 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 1k5wA12 ARG 398 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 1k5wA12 ARG 398 HD3 -0.04 -0.08 0.04 -0.04 3.22 3.10 1k5wA12 ARG 399 H 0.02 0.03 -1.03 -0.55 8.46 6.92 1k5wA12 ARG 399 HA 0.02 0.08 0.75 -0.75 4.34 4.43 1k5wA12 ARG 399 HB2 0.01 -0.13 0.00 -0.04 1.90 1.74 1k5wA12 ARG 399 HB3 0.02 0.05 -0.03 -0.04 1.80 1.79 1k5wA12 ARG 399 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 1k5wA12 ARG 399 HG3 0.01 0.05 0.05 -0.04 1.67 1.74 1k5wA12 ARG 399 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1k5wA12 ARG 399 HD3 0.01 0.08 -0.11 -0.04 3.22 3.15 1k5wA12 PRO 400 HA 0.06 0.34 0.63 -0.51 4.44 4.96 1k5wA12 PRO 400 HB2 0.05 -0.09 -0.06 -0.04 2.28 2.14 1k5wA12 PRO 400 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 1k5wA12 PRO 400 HG2 0.03 -0.03 0.15 -0.04 2.03 2.13 1k5wA12 PRO 400 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1k5wA12 PRO 400 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 1k5wA12 PRO 400 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1k5wA12 ILE 401 H 0.11 0.97 0.49 -0.55 8.25 9.27 1k5wA12 ILE 401 HA 0.04 0.14 0.88 -0.75 4.18 4.49 1k5wA12 ILE 401 HB 0.36 -0.11 0.23 -0.04 1.89 2.33 1k5wA12 ILE 401 HG12 0.07 0.17 -0.18 -0.04 1.49 1.51 1k5wA12 ILE 401 HG13 0.08 -0.07 -0.08 -0.04 1.21 1.10 1k5wA12 ILE 401 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1k5wA12 ILE 401 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.73 1k5wA12 ALA 402 H -0.02 0.26 0.16 -0.55 8.40 8.25 1k5wA12 ALA 402 HA -0.00 0.26 0.94 -0.75 4.34 4.78 1k5wA12 ALA 402 HB3 -0.07 -0.01 -0.08 -0.04 1.41 1.21 1k5wA12 GLN 403 H -0.25 0.40 0.20 -0.55 8.47 8.27 1k5wA12 GLN 403 HA -0.25 0.06 0.50 -0.75 4.36 3.92 1k5wA12 GLN 403 HB2 -0.64 0.03 -0.45 -0.04 2.15 1.05 1k5wA12 GLN 403 HB3 -0.53 -0.01 -0.18 -0.04 2.02 1.26 1k5wA12 GLN 403 HG2 -0.17 -0.08 0.16 -0.04 2.40 2.27 1k5wA12 GLN 403 HG3 -0.25 0.08 0.02 -0.04 2.39 2.19 1k5wA12 GLN 403 HE21 -0.34 0.02 -0.07 -0.04 6.97 6.53 1k5wA12 GLN 403 HE22 -0.20 -0.07 -0.02 -0.04 7.69 7.36 1k5wA12 TRP 404 H -0.03 0.17 0.09 -0.55 7.97 7.66 1k5wA12 TRP 404 HA -0.16 0.03 0.49 -0.75 4.62 4.23 1k5wA12 TRP 404 HB2 -0.12 0.01 0.13 -0.04 3.23 3.20 1k5wA12 TRP 404 HB3 -0.09 0.01 -0.13 -0.04 3.23 2.98 1k5wA12 TRP 404 HD1 -0.05 0.02 -0.03 -0.04 7.22 7.11 1k5wA12 TRP 404 HE1 0.00 0.03 -0.08 -0.04 10.20 10.12 1k5wA12 TRP 404 HE3 -0.03 -0.03 -0.45 -0.04 7.59 7.04 1k5wA12 TRP 404 HZ2 0.04 0.03 -0.12 -0.04 7.44 7.34 1k5wA12 TRP 404 HZ3 0.01 0.23 -0.21 -0.04 7.13 7.12 1k5wA12 TRP 404 HH2 0.00 0.05 -0.31 -0.04 7.19 6.89 1k5wA12 HIS 405 H 0.07 0.45 0.14 -0.55 8.41 8.53 1k5wA12 HIS 405 HA -0.00 0.11 0.87 -0.75 4.63 4.86 1k5wA12 HIS 405 HB2 -0.31 0.28 0.28 -0.04 3.26 3.47 1k5wA12 HIS 405 HB3 0.15 -0.06 -0.03 -0.04 3.20 3.21 1k5wA12 HIS 405 HD2 -1.32 0.14 0.06 -0.04 6.97 5.81 1k5wA12 HIS 405 HE1 0.16 -0.03 -0.05 -0.04 7.75 7.78 1k5wA12 THR 406 H 0.07 0.17 0.13 -0.55 8.28 8.10 1k5wA12 THR 406 HA 0.10 0.08 0.73 -0.75 4.39 4.55 1k5wA12 THR 406 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 1k5wA12 THR 406 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 1k5wA12 LEU 407 H 0.11 0.32 0.22 -0.55 8.37 8.48 1k5wA12 LEU 407 HA 0.12 -0.03 0.24 -0.75 4.35 3.93 1k5wA12 LEU 407 HB2 0.07 0.05 -0.22 -0.04 1.64 1.50 1k5wA12 LEU 407 HB3 0.07 -0.07 -0.18 -0.04 1.64 1.41 1k5wA12 LEU 407 HG 0.14 -0.05 -0.22 -0.04 1.64 1.47 1k5wA12 LEU 407 HD13 0.08 0.03 -0.29 -0.04 0.93 0.70 1k5wA12 LEU 407 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.76 1k5wA12 GLN 408 H 0.10 0.24 0.18 -0.55 8.47 8.44 1k5wA12 GLN 408 HA 0.05 0.18 0.96 -0.75 4.36 4.80 1k5wA12 GLN 408 HB2 0.13 0.10 0.16 -0.04 2.15 2.49 1k5wA12 GLN 408 HB3 0.08 -0.01 0.08 -0.04 2.02 2.14 1k5wA12 GLN 408 HG2 0.06 -0.07 0.11 -0.04 2.40 2.46 1k5wA12 GLN 408 HG3 0.06 0.09 -0.11 -0.04 2.39 2.39 1k5wA12 GLN 408 HE21 0.06 0.07 0.02 -0.04 6.97 7.08 1k5wA12 GLN 408 HE22 0.06 -0.05 0.07 -0.04 7.69 7.73 1k5wA12 VAL 409 H 0.03 0.16 0.18 -0.55 8.24 8.07 1k5wA12 VAL 409 HA 0.01 0.10 0.45 -0.75 4.13 3.93 1k5wA12 VAL 409 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 1k5wA12 VAL 409 HG13 -0.01 -0.03 -0.00 -0.04 0.97 0.89 1k5wA12 VAL 409 HG23 0.01 0.05 0.12 -0.04 0.95 1.09 1k5wA12 GLU 410 H -0.00 0.22 0.23 -0.55 8.60 8.50 1k5wA12 GLU 410 HA -0.02 0.14 0.36 -0.75 4.29 4.01 1k5wA12 GLU 410 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.10 1k5wA12 GLU 410 HB3 -0.05 0.06 -0.05 -0.04 1.99 1.91 1k5wA12 GLU 410 HG2 -0.04 0.07 -0.14 -0.04 2.34 2.19 1k5wA12 GLU 410 HG3 -0.01 0.00 -0.20 -0.04 2.34 2.09 1k5wA12 GLU 411 H -0.03 0.09 -0.17 -0.55 8.60 7.95 1k5wA12 GLU 411 HA -0.05 0.12 0.36 -0.75 4.29 3.96 1k5wA12 GLU 411 HB2 -0.02 -0.06 0.05 -0.04 2.09 2.03 1k5wA12 GLU 411 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.01 1k5wA12 GLU 411 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1k5wA12 GLU 411 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.26 1k5wA12 GLU 412 H -0.02 0.05 -0.26 -0.55 8.60 7.82 1k5wA12 GLU 412 HA -0.04 0.10 0.42 -0.75 4.29 4.02 1k5wA12 GLU 412 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 1k5wA12 GLU 412 HB3 -0.01 0.05 0.07 -0.04 1.99 2.05 1k5wA12 GLU 412 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 1k5wA12 GLU 412 HG3 -0.01 -0.14 0.08 -0.04 2.34 2.24 1k5wA12 VAL 413 H -0.04 0.51 -0.22 -0.55 8.24 7.94 1k5wA12 VAL 413 HA -0.21 0.03 0.35 -0.75 4.13 3.55 1k5wA12 VAL 413 HB -0.07 0.05 0.11 -0.04 2.12 2.17 1k5wA12 VAL 413 HG13 -0.15 -0.01 -0.26 -0.04 0.97 0.51 1k5wA12 VAL 413 HG23 0.09 -0.02 -0.17 -0.04 0.95 0.80 1k5wA12 ASP 414 H -0.11 0.80 -0.10 -0.55 8.40 8.45 1k5wA12 ASP 414 HA -0.17 0.00 0.35 -0.75 4.63 4.05 1k5wA12 ASP 414 HB2 -0.10 0.10 0.09 -0.04 2.71 2.77 1k5wA12 ASP 414 HB3 -0.09 0.05 -0.03 -0.04 2.70 2.58 1k5wA12 ALA 415 H -0.10 0.38 -0.37 -0.55 8.40 7.76 1k5wA12 ALA 415 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1k5wA12 ALA 415 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1k5wA12 MET 416 H -0.18 0.39 -0.27 -0.55 8.47 7.86 1k5wA12 MET 416 HA -0.11 0.01 0.40 -0.75 4.52 4.07 1k5wA12 MET 416 HB2 -0.57 0.15 0.14 -0.04 2.15 1.83 1k5wA12 MET 416 HB3 -0.30 0.06 0.06 -0.04 2.03 1.82 1k5wA12 MET 416 HG2 -0.05 -0.06 0.05 -0.04 2.63 2.53 1k5wA12 MET 416 HG3 -0.12 0.13 0.09 -0.04 2.56 2.61 1k5wA12 MET 416 HE3 0.09 -0.05 -0.07 -0.04 2.10 2.04 1k5wA12 LEU 417 H -0.24 0.23 -0.36 -0.55 8.37 7.45 1k5wA12 LEU 417 HA -0.15 0.05 0.42 -0.75 4.35 3.91 1k5wA12 LEU 417 HB2 -0.17 0.10 0.04 -0.04 1.64 1.57 1k5wA12 LEU 417 HB3 -0.14 -0.16 -0.07 -0.04 1.64 1.23 1k5wA12 LEU 417 HG -0.40 0.07 -0.12 -0.04 1.64 1.15 1k5wA12 LEU 417 HD13 -0.21 -0.02 -0.18 -0.04 0.93 0.47 1k5wA12 LEU 417 HD23 -0.16 -0.03 -0.18 -0.04 0.89 0.48 1k5wA12 ALA 418 H -0.12 0.35 -0.19 -0.55 8.40 7.90 1k5wA12 ALA 418 HA -0.07 -0.09 0.39 -0.75 4.34 3.82 1k5wA12 ALA 418 HB3 -0.07 0.00 0.07 -0.04 1.41 1.38 1k5wA12 VAL 419 H -0.05 0.03 0.12 -0.55 8.24 7.79 1k5wA12 VAL 419 HA -0.04 0.28 0.72 -0.75 4.13 4.33 1k5wA12 VAL 419 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 1k5wA12 VAL 419 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 1k5wA12 VAL 419 HG23 -0.06 0.07 -0.09 -0.04 0.95 0.83