============================================================================= 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 1.475 1.950 3.426 -99.200 -91.000 TYR 11 0.840 8.696 -11.539 6.762 -99.200 -91.000 TYR 40 0.840 -10.792 1.601 -4.699 -99.200 -91.000 HIS 44 0.900 -1.918 -4.566 -6.612 -99.200 -91.000 TYR 67 0.840 -7.878 5.852 11.093 -99.200 -91.000 TYR 68 0.840 -9.145 3.237 3.789 -99.200 -91.000 PHE 72 1.000 -6.335 -6.261 3.048 -99.200 -91.000 PHE 74 1.000 -0.250 -9.358 0.791 -99.200 -91.000 PHE 78 1.000 14.955 -13.745 7.261 -99.200 -91.000 TYR 93 0.840 -16.889 1.939 -7.190 -99.200 -91.000 PHE 106 1.000 8.302 2.654 -4.393 -99.200 -91.000 TYR 109 0.840 16.023 -6.319 -3.179 -99.200 -91.000 HIS 118 0.900 6.166 1.008 7.223 -99.200 -91.000 TRP 119 1.040 10.653 -4.414 2.673 -99.200 -91.000 TRP6 119 1.020 8.478 -5.314 2.543 -99.200 -91.000 TRP 133 1.040 0.196 9.693 8.818 -99.200 -91.000 TRP6 133 1.020 -1.803 9.464 7.586 -99.200 -91.000 HIS 134 0.900 4.891 4.191 3.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5wA13 LYS 272 H 0.01 0.08 0.13 -0.55 8.42 8.08 1k5wA13 LYS 272 HA 0.01 -0.05 0.19 -0.75 4.32 3.72 1k5wA13 LYS 272 HB2 0.01 -0.13 0.17 -0.04 1.87 1.88 1k5wA13 LYS 272 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 1k5wA13 LYS 272 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 1k5wA13 LYS 272 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 1k5wA13 LYS 272 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.59 1k5wA13 LYS 272 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1k5wA13 LYS 272 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1k5wA13 LYS 272 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1k5wA13 LEU 273 H 0.02 0.13 0.17 -0.55 8.37 8.14 1k5wA13 LEU 273 HA 0.02 0.13 0.76 -0.75 4.35 4.51 1k5wA13 LEU 273 HB2 0.04 0.20 0.05 -0.04 1.64 1.89 1k5wA13 LEU 273 HB3 0.03 0.10 0.02 -0.04 1.64 1.76 1k5wA13 LEU 273 HG 0.02 -0.12 0.02 -0.04 1.64 1.53 1k5wA13 LEU 273 HD13 0.03 -0.09 -0.36 -0.04 0.93 0.47 1k5wA13 LEU 273 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1k5wA13 GLY 274 H 0.02 -0.03 0.08 -0.55 8.43 7.96 1k5wA13 GLY 274 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 1k5wA13 GLY 274 HA3 0.05 0.20 0.68 -0.51 4.01 4.43 1k5wA13 ASP 275 H 0.06 0.88 0.31 -0.55 8.40 9.10 1k5wA13 ASP 275 HA 0.16 0.01 0.98 -0.75 4.63 5.03 1k5wA13 ASP 275 HB2 -0.19 -0.01 -0.01 -0.04 2.71 2.46 1k5wA13 ASP 275 HB3 0.13 -0.01 -0.20 -0.04 2.70 2.58 1k5wA13 ILE 276 H 0.32 0.75 0.33 -0.55 8.25 9.10 1k5wA13 ILE 276 HA 0.46 0.27 1.25 -0.75 4.18 5.40 1k5wA13 ILE 276 HB 0.24 -0.04 -0.12 -0.04 1.89 1.93 1k5wA13 ILE 276 HG12 0.27 0.00 -0.37 -0.04 1.49 1.36 1k5wA13 ILE 276 HG13 0.17 -0.04 -0.23 -0.04 1.21 1.06 1k5wA13 ILE 276 HG23 0.40 -0.00 -0.08 -0.04 0.93 1.21 1k5wA13 ILE 276 HD13 0.24 -0.02 -0.35 -0.04 0.88 0.71 1k5wA13 CYS 277 H -0.20 1.06 0.44 -0.55 8.50 9.26 1k5wA13 CYS 277 HA -0.53 0.22 1.02 -0.75 4.58 4.53 1k5wA13 CYS 277 HB2 -3.03 0.07 0.09 -0.04 2.97 0.06 1k5wA13 CYS 277 HB3 -0.99 -0.09 0.04 -0.04 2.97 1.89 1k5wA13 PHE 278 H -0.57 0.52 0.38 -0.55 8.34 8.12 1k5wA13 PHE 278 HA -0.04 0.06 0.96 -0.75 4.62 4.85 1k5wA13 PHE 278 HB2 0.04 0.13 -0.09 -0.04 3.15 3.19 1k5wA13 PHE 278 HB3 -0.01 -0.13 -0.11 -0.04 3.06 2.77 1k5wA13 PHE 278 HD2 0.06 0.02 -0.32 -0.04 7.28 6.99 1k5wA13 PHE 278 HE2 -0.17 -0.00 -0.06 -0.04 7.38 7.10 1k5wA13 PHE 278 HZ -0.90 -0.07 -0.11 -0.04 7.32 6.20 1k5wA13 SER 279 H 0.20 1.14 0.41 -0.55 8.46 9.67 1k5wA13 SER 279 HA 0.23 0.36 1.12 -0.75 4.49 5.43 1k5wA13 SER 279 HB2 0.09 -0.03 -0.23 -0.04 3.95 3.73 1k5wA13 SER 279 HB3 0.08 -0.01 -0.01 -0.04 3.93 3.96 1k5wA13 LEU 280 H 0.23 0.56 0.40 -0.55 8.37 9.01 1k5wA13 LEU 280 HA 0.11 0.29 1.00 -0.75 4.35 5.00 1k5wA13 LEU 280 HB2 -0.05 0.00 0.10 -0.04 1.64 1.65 1k5wA13 LEU 280 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.64 1k5wA13 LEU 280 HG -0.03 0.01 -0.34 -0.04 1.64 1.24 1k5wA13 LEU 280 HD13 -0.65 0.00 -0.14 -0.04 0.93 0.10 1k5wA13 LEU 280 HD23 0.16 0.03 -0.02 -0.04 0.89 1.01 1k5wA13 ARG 281 H 0.07 0.51 0.17 -0.55 8.46 8.66 1k5wA13 ARG 281 HA 0.04 0.24 0.57 -0.75 4.34 4.43 1k5wA13 ARG 281 HB2 0.06 -0.08 -0.41 -0.04 1.90 1.44 1k5wA13 ARG 281 HB3 0.05 -0.05 -0.02 -0.04 1.80 1.74 1k5wA13 ARG 281 HG2 0.02 0.13 -0.43 -0.04 1.67 1.34 1k5wA13 ARG 281 HG3 0.03 -0.04 -0.34 -0.04 1.67 1.28 1k5wA13 ARG 281 HD2 0.02 -0.10 -0.15 -0.04 3.22 2.95 1k5wA13 ARG 281 HD3 0.00 0.16 -0.13 -0.04 3.22 3.21 1k5wA13 TYR 282 H 0.06 0.31 0.04 -0.55 8.29 8.15 1k5wA13 TYR 282 HA -0.04 0.16 0.93 -0.75 4.56 4.86 1k5wA13 TYR 282 HB2 -0.23 -0.07 -0.06 -0.04 3.06 2.65 1k5wA13 TYR 282 HB3 -0.11 0.11 -0.11 -0.04 2.98 2.83 1k5wA13 TYR 282 HD2 -0.03 -0.03 -0.14 -0.04 7.15 6.91 1k5wA13 TYR 282 HE2 0.16 -0.03 -0.20 -0.04 6.85 6.75 1k5wA13 VAL 283 H -0.64 0.74 0.23 -0.55 8.24 8.03 1k5wA13 VAL 283 HA -0.18 0.46 0.96 -0.75 4.13 4.61 1k5wA13 VAL 283 HB -0.19 -0.08 0.22 -0.04 2.12 2.03 1k5wA13 VAL 283 HG13 -0.11 -0.03 0.01 -0.04 0.97 0.80 1k5wA13 VAL 283 HG23 -0.08 0.07 -0.24 -0.04 0.95 0.66 1k5wA13 PRO 284 HA -0.19 0.03 0.52 -0.51 4.44 4.29 1k5wA13 PRO 284 HB2 -0.34 0.07 0.02 -0.04 2.28 1.99 1k5wA13 PRO 284 HB3 -0.29 -0.01 0.12 -0.04 2.02 1.80 1k5wA13 PRO 284 HG2 -0.10 0.12 0.13 -0.04 2.03 2.14 1k5wA13 PRO 284 HG3 0.28 0.04 0.03 -0.04 2.03 2.34 1k5wA13 PRO 284 HD2 -0.12 0.21 0.35 -0.04 3.68 4.08 1k5wA13 PRO 284 HD3 -0.07 0.35 -0.01 -0.04 3.65 3.87 1k5wA13 THR 285 H -0.15 0.26 -0.03 -0.55 8.28 7.81 1k5wA13 THR 285 HA -0.11 0.07 0.35 -0.75 4.39 3.95 1k5wA13 THR 285 HB -0.07 0.03 -0.07 -0.04 4.32 4.17 1k5wA13 THR 285 HG23 -0.06 0.01 0.07 -0.04 1.22 1.19 1k5wA13 ALA 286 H -0.14 -0.02 -0.65 -0.55 8.40 7.05 1k5wA13 ALA 286 HA -0.05 0.20 0.86 -0.75 4.34 4.60 1k5wA13 ALA 286 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.25 1k5wA13 GLY 287 H -0.18 0.10 0.14 -0.55 8.43 7.94 1k5wA13 GLY 287 HA2 -0.10 -0.09 0.40 -0.51 4.01 3.71 1k5wA13 GLY 287 HA3 0.01 0.01 0.61 -0.51 4.01 4.13 1k5wA13 LYS 288 H -0.36 0.54 0.21 -0.55 8.42 8.26 1k5wA13 LYS 288 HA 0.01 0.10 1.07 -0.75 4.32 4.73 1k5wA13 LYS 288 HB2 -0.11 -0.07 0.10 -0.04 1.87 1.75 1k5wA13 LYS 288 HB3 -0.01 0.11 0.03 -0.04 1.79 1.88 1k5wA13 LYS 288 HG2 -0.02 0.11 -0.26 -0.04 1.46 1.26 1k5wA13 LYS 288 HG3 -0.06 -0.07 -0.32 -0.04 1.46 0.96 1k5wA13 LYS 288 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.52 1k5wA13 LYS 288 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1k5wA13 LYS 288 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 1k5wA13 LYS 288 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1k5wA13 LEU 289 H 0.17 0.19 0.12 -0.55 8.37 8.30 1k5wA13 LEU 289 HA 0.32 0.13 0.79 -0.75 4.35 4.84 1k5wA13 LEU 289 HB2 0.41 0.03 -0.06 -0.04 1.64 1.98 1k5wA13 LEU 289 HB3 0.30 -0.11 -0.06 -0.04 1.64 1.72 1k5wA13 LEU 289 HG 0.18 0.03 -0.38 -0.04 1.64 1.44 1k5wA13 LEU 289 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1k5wA13 LEU 289 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.73 1k5wA13 THR 290 H 0.16 0.14 0.08 -0.55 8.28 8.11 1k5wA13 THR 290 HA 0.25 0.16 1.05 -0.75 4.39 5.09 1k5wA13 THR 290 HB 0.09 -0.13 0.12 -0.04 4.32 4.36 1k5wA13 THR 290 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 1k5wA13 VAL 291 H 0.30 0.74 0.18 -0.55 8.24 8.92 1k5wA13 VAL 291 HA 0.16 0.29 1.01 -0.75 4.13 4.84 1k5wA13 VAL 291 HB 0.28 -0.06 -0.02 -0.04 2.12 2.27 1k5wA13 VAL 291 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1k5wA13 VAL 291 HG23 -0.00 -0.01 -0.32 -0.04 0.95 0.58 1k5wA13 VAL 292 H 0.19 0.96 0.20 -0.55 8.24 9.04 1k5wA13 VAL 292 HA 0.20 0.23 1.27 -0.75 4.13 5.08 1k5wA13 VAL 292 HB 0.12 -0.16 0.05 -0.04 2.12 2.09 1k5wA13 VAL 292 HG13 0.09 0.03 -0.38 -0.04 0.97 0.67 1k5wA13 VAL 292 HG23 0.10 -0.03 -0.30 -0.04 0.95 0.68 1k5wA13 ILE 293 H 0.24 0.45 0.22 -0.55 8.25 8.60 1k5wA13 ILE 293 HA 0.17 0.04 0.60 -0.75 4.18 4.24 1k5wA13 ILE 293 HB 0.16 -0.05 0.10 -0.04 1.89 2.06 1k5wA13 ILE 293 HG12 0.14 0.06 -0.13 -0.04 1.49 1.52 1k5wA13 ILE 293 HG13 -0.07 0.01 -0.15 -0.04 1.21 0.95 1k5wA13 ILE 293 HG23 -0.12 -0.00 -0.18 -0.04 0.93 0.58 1k5wA13 ILE 293 HD13 -0.09 0.00 -0.23 -0.04 0.88 0.52 1k5wA13 LEU 294 H 0.08 0.42 0.45 -0.55 8.37 8.78 1k5wA13 LEU 294 HA -0.04 0.09 1.13 -0.75 4.35 4.78 1k5wA13 LEU 294 HB2 -0.14 0.02 -0.12 -0.04 1.64 1.35 1k5wA13 LEU 294 HB3 -0.42 -0.00 0.05 -0.04 1.64 1.22 1k5wA13 LEU 294 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 1k5wA13 LEU 294 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.56 1k5wA13 LEU 294 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1k5wA13 GLU 295 H -0.17 0.56 0.41 -0.55 8.60 8.85 1k5wA13 GLU 295 HA -0.01 0.03 0.50 -0.75 4.29 4.06 1k5wA13 GLU 295 HB2 -0.17 0.38 0.15 -0.04 2.09 2.40 1k5wA13 GLU 295 HB3 -1.60 0.05 0.09 -0.04 1.99 0.49 1k5wA13 GLU 295 HG2 -0.78 -0.06 -0.21 -0.04 2.34 1.26 1k5wA13 GLU 295 HG3 -0.39 -0.12 -0.06 -0.04 2.34 1.73 1k5wA13 ALA 296 H 0.15 0.55 0.22 -0.55 8.40 8.78 1k5wA13 ALA 296 HA 0.39 0.14 1.13 -0.75 4.34 5.25 1k5wA13 ALA 296 HB3 0.28 -0.00 -0.05 -0.04 1.41 1.59 1k5wA13 LYS 297 H 0.23 0.55 0.39 -0.55 8.42 9.02 1k5wA13 LYS 297 HA 0.09 0.13 0.93 -0.75 4.32 4.71 1k5wA13 LYS 297 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 1k5wA13 LYS 297 HB3 0.10 0.08 -0.23 -0.04 1.79 1.70 1k5wA13 LYS 297 HG2 -0.33 0.18 0.04 -0.04 1.46 1.30 1k5wA13 LYS 297 HG3 -0.23 -0.07 -0.19 -0.04 1.46 0.93 1k5wA13 LYS 297 HD2 -0.48 -0.00 -0.08 -0.04 1.69 1.09 1k5wA13 LYS 297 HD3 -0.77 0.03 -0.09 -0.04 1.68 0.80 1k5wA13 LYS 297 HE2 -2.77 -0.00 -0.11 -0.04 2.99 0.07 1k5wA13 LYS 297 HE3 -1.61 -0.04 -0.14 -0.04 2.99 1.15 1k5wA13 ASN 298 H 0.01 0.16 0.12 -0.55 8.53 8.28 1k5wA13 ASN 298 HA -0.00 0.05 0.28 -0.75 4.76 4.33 1k5wA13 ASN 298 HB2 -0.04 0.07 -0.13 -0.04 2.88 2.74 1k5wA13 ASN 298 HB3 -0.02 0.02 0.15 -0.04 2.79 2.90 1k5wA13 ASN 298 HD21 -0.16 -0.01 -0.23 -0.04 7.03 6.59 1k5wA13 ASN 298 HD22 -0.13 0.03 -0.07 -0.04 7.74 7.52 1k5wA13 LEU 299 H 0.05 0.24 -0.33 -0.55 8.37 7.79 1k5wA13 LEU 299 HA 0.05 0.24 0.45 -0.75 4.35 4.33 1k5wA13 LEU 299 HB2 0.07 -0.10 0.14 -0.04 1.64 1.71 1k5wA13 LEU 299 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 1k5wA13 LEU 299 HG 0.10 0.02 -0.11 -0.04 1.64 1.62 1k5wA13 LEU 299 HD13 0.14 -0.08 -0.20 -0.04 0.93 0.75 1k5wA13 LEU 299 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 1k5wA13 LYS 300 H 0.03 0.26 0.23 -0.55 8.42 8.39 1k5wA13 LYS 300 HA 0.02 0.06 0.42 -0.75 4.32 4.06 1k5wA13 LYS 300 HB2 0.02 0.13 0.29 -0.04 1.87 2.27 1k5wA13 LYS 300 HB3 0.02 -0.11 0.04 -0.04 1.79 1.70 1k5wA13 LYS 300 HG2 0.02 -0.10 0.10 -0.04 1.46 1.44 1k5wA13 LYS 300 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 1k5wA13 LYS 300 HD2 0.02 -0.07 -0.28 -0.04 1.69 1.31 1k5wA13 LYS 300 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 1k5wA13 LYS 300 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1k5wA13 LYS 300 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1k5wA13 LYS 301 H 0.02 0.13 0.13 -0.55 8.42 8.15 1k5wA13 LYS 301 HA 0.03 0.04 0.50 -0.75 4.32 4.13 1k5wA13 LYS 301 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1k5wA13 LYS 301 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 1k5wA13 LYS 301 HG2 0.03 0.17 0.05 -0.04 1.46 1.67 1k5wA13 LYS 301 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.38 1k5wA13 LYS 301 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 1k5wA13 LYS 301 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1k5wA13 LYS 301 HE2 0.02 0.07 -0.03 -0.04 2.99 3.00 1k5wA13 LYS 301 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 1k5wA13 MET 302 H 0.04 0.16 0.13 -0.55 8.47 8.26 1k5wA13 MET 302 HA 0.02 0.15 0.60 -0.75 4.52 4.55 1k5wA13 MET 302 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 1k5wA13 MET 302 HB3 0.03 0.00 0.01 -0.04 2.03 2.03 1k5wA13 MET 302 HG2 0.03 0.11 -0.15 -0.04 2.63 2.58 1k5wA13 MET 302 HG3 0.03 -0.06 -0.05 -0.04 2.56 2.44 1k5wA13 MET 302 HE3 0.01 0.01 -0.25 -0.04 2.10 1.83 1k5wA13 ASP 303 H 0.03 0.20 -0.09 -0.55 8.40 7.99 1k5wA13 ASP 303 HA 0.03 0.12 0.82 -0.75 4.63 4.84 1k5wA13 ASP 303 HB2 0.03 0.06 0.03 -0.04 2.71 2.80 1k5wA13 ASP 303 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.66 1k5wA13 VAL 304 H 0.02 0.18 0.08 -0.55 8.24 7.98 1k5wA13 VAL 304 HA 0.01 0.02 0.32 -0.75 4.13 3.73 1k5wA13 VAL 304 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 1k5wA13 VAL 304 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1k5wA13 VAL 304 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1k5wA13 GLY 305 H 0.01 0.13 0.21 -0.55 8.43 8.24 1k5wA13 GLY 305 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1k5wA13 GLY 305 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 1k5wA13 GLY 306 H 0.02 0.68 -0.47 -0.55 8.43 8.11 1k5wA13 GLY 306 HA2 0.02 0.17 0.84 -0.51 4.01 4.53 1k5wA13 GLY 306 HA3 0.02 -0.07 0.20 -0.51 4.01 3.66 1k5wA13 LEU 307 H 0.03 0.07 0.09 -0.55 8.37 8.02 1k5wA13 LEU 307 HA 0.03 0.22 0.74 -0.75 4.35 4.59 1k5wA13 LEU 307 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 1k5wA13 LEU 307 HB3 0.04 -0.14 0.22 -0.04 1.64 1.72 1k5wA13 LEU 307 HG 0.03 0.03 -0.12 -0.04 1.64 1.53 1k5wA13 LEU 307 HD13 0.03 0.04 -0.19 -0.04 0.93 0.77 1k5wA13 LEU 307 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1k5wA13 SER 308 H 0.05 0.15 0.29 -0.55 8.46 8.40 1k5wA13 SER 308 HA 0.07 0.13 0.87 -0.75 4.49 4.81 1k5wA13 SER 308 HB2 0.07 0.38 0.16 -0.04 3.95 4.52 1k5wA13 SER 308 HB3 0.08 -0.10 0.18 -0.04 3.93 4.04 1k5wA13 ASP 309 H 0.12 0.11 0.10 -0.55 8.40 8.19 1k5wA13 ASP 309 HA 0.13 0.48 0.91 -0.75 4.63 5.40 1k5wA13 ASP 309 HB2 0.27 0.12 0.30 -0.04 2.71 3.35 1k5wA13 ASP 309 HB3 0.16 -0.01 0.06 -0.04 2.70 2.88 1k5wA13 PRO 310 HA 0.09 0.22 0.44 -0.51 4.44 4.68 1k5wA13 PRO 310 HB2 0.15 0.00 -0.18 -0.04 2.28 2.21 1k5wA13 PRO 310 HB3 0.08 -0.00 -0.06 -0.04 2.02 2.00 1k5wA13 PRO 310 HG2 0.15 -0.01 -0.14 -0.04 2.03 1.99 1k5wA13 PRO 310 HG3 0.10 0.06 -0.10 -0.04 2.03 2.06 1k5wA13 PRO 310 HD2 0.12 0.36 -0.17 -0.04 3.68 3.94 1k5wA13 PRO 310 HD3 0.10 -0.06 -0.15 -0.04 3.65 3.51 1k5wA13 TYR 311 H -0.19 0.51 0.39 -0.55 8.29 8.45 1k5wA13 TYR 311 HA 0.15 0.11 0.65 -0.75 4.56 4.71 1k5wA13 TYR 311 HB2 0.03 0.14 0.01 -0.04 3.06 3.20 1k5wA13 TYR 311 HB3 0.13 -0.07 -0.05 -0.04 2.98 2.95 1k5wA13 TYR 311 HD2 0.08 0.06 -0.12 -0.04 7.15 7.14 1k5wA13 TYR 311 HE2 0.10 -0.06 -0.30 -0.04 6.85 6.55 1k5wA13 VAL 312 H -0.19 0.19 0.14 -0.55 8.24 7.83 1k5wA13 VAL 312 HA -0.15 0.36 1.15 -0.75 4.13 4.74 1k5wA13 VAL 312 HB -0.33 -0.06 -0.04 -0.04 2.12 1.65 1k5wA13 VAL 312 HG13 -0.16 0.01 -0.24 -0.04 0.97 0.53 1k5wA13 VAL 312 HG23 -0.24 -0.03 -0.30 -0.04 0.95 0.34 1k5wA13 LYS 313 H -0.13 0.70 0.41 -0.55 8.42 8.84 1k5wA13 LYS 313 HA -0.20 0.10 1.01 -0.75 4.32 4.48 1k5wA13 LYS 313 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 1k5wA13 LYS 313 HB3 -0.20 0.04 0.04 -0.04 1.79 1.63 1k5wA13 LYS 313 HG2 0.00 0.04 0.22 -0.04 1.46 1.68 1k5wA13 LYS 313 HG3 0.17 -0.06 -0.22 -0.04 1.46 1.31 1k5wA13 LYS 313 HD2 0.15 -0.04 -0.08 -0.04 1.69 1.68 1k5wA13 LYS 313 HD3 0.09 0.00 -0.12 -0.04 1.68 1.60 1k5wA13 LYS 313 HE2 0.32 0.01 -0.10 -0.04 2.99 3.17 1k5wA13 LYS 313 HE3 0.25 -0.02 -0.13 -0.04 2.99 3.04 1k5wA13 ILE 314 H -0.40 0.29 0.05 -0.55 8.25 7.64 1k5wA13 ILE 314 HA -0.27 0.43 1.03 -0.75 4.18 4.62 1k5wA13 ILE 314 HB -0.24 -0.05 -0.02 -0.04 1.89 1.54 1k5wA13 ILE 314 HG12 -0.20 0.01 -0.23 -0.04 1.49 1.03 1k5wA13 ILE 314 HG13 -0.32 0.04 -0.34 -0.04 1.21 0.55 1k5wA13 ILE 314 HG23 -0.20 -0.01 -0.26 -0.04 0.93 0.42 1k5wA13 ILE 314 HD13 -0.58 -0.02 -0.30 -0.04 0.88 -0.07 1k5wA13 HIS 315 H -0.13 0.55 0.35 -0.55 8.41 8.63 1k5wA13 HIS 315 HA -0.02 0.35 1.08 -0.75 4.63 5.29 1k5wA13 HIS 315 HB2 -0.10 -0.02 0.12 -0.04 3.26 3.22 1k5wA13 HIS 315 HB3 -0.07 -0.03 0.02 -0.04 3.20 3.08 1k5wA13 HIS 315 HD2 -0.08 0.04 -0.16 -0.04 6.97 6.72 1k5wA13 HIS 315 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 1k5wA13 LEU 316 H 0.07 0.52 0.30 -0.55 8.37 8.72 1k5wA13 LEU 316 HA -0.18 0.33 1.02 -0.75 4.35 4.77 1k5wA13 LEU 316 HB2 -0.37 0.02 -0.10 -0.04 1.64 1.15 1k5wA13 LEU 316 HB3 0.06 -0.10 0.20 -0.04 1.64 1.76 1k5wA13 LEU 316 HG -0.02 0.02 -0.31 -0.04 1.64 1.29 1k5wA13 LEU 316 HD13 -0.12 0.02 -0.19 -0.04 0.93 0.60 1k5wA13 LEU 316 HD23 0.13 -0.00 -0.14 -0.04 0.89 0.84 1k5wA13 MET 317 H -0.11 0.46 0.20 -0.55 8.47 8.47 1k5wA13 MET 317 HA -0.04 0.38 0.76 -0.75 4.52 4.86 1k5wA13 MET 317 HB2 -0.11 0.06 0.01 -0.04 2.15 2.07 1k5wA13 MET 317 HB3 -0.07 -0.12 -0.29 -0.04 2.03 1.50 1k5wA13 MET 317 HG2 -0.06 -0.08 -0.41 -0.04 2.63 2.04 1k5wA13 MET 317 HG3 -0.09 0.06 -0.18 -0.04 2.56 2.31 1k5wA13 MET 317 HE3 -0.13 0.02 -0.18 -0.04 2.10 1.77 1k5wA13 GLN 318 H -0.03 0.84 0.19 -0.55 8.47 8.94 1k5wA13 GLN 318 HA -0.03 0.13 0.79 -0.75 4.36 4.50 1k5wA13 GLN 318 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.08 1k5wA13 GLN 318 HB3 -0.00 0.11 0.15 -0.04 2.02 2.23 1k5wA13 GLN 318 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 1k5wA13 GLN 318 HG3 -0.00 0.02 0.00 -0.04 2.39 2.36 1k5wA13 GLN 318 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.80 1k5wA13 GLN 318 HE22 -0.05 0.01 -0.08 -0.04 7.69 7.53 1k5wA13 ASN 319 H -0.01 0.43 0.10 -0.55 8.53 8.50 1k5wA13 ASN 319 HA 0.06 0.12 0.29 -0.75 4.76 4.49 1k5wA13 ASN 319 HB2 0.01 0.05 -0.42 -0.04 2.88 2.48 1k5wA13 ASN 319 HB3 0.02 0.00 0.24 -0.04 2.79 3.01 1k5wA13 ASN 319 HD21 0.01 -0.08 -0.13 -0.04 7.03 6.78 1k5wA13 ASN 319 HD22 0.06 0.00 0.02 -0.04 7.74 7.78 1k5wA13 GLY 320 H -0.05 0.01 -0.44 -0.55 8.43 7.40 1k5wA13 GLY 320 HA2 -0.08 -0.01 0.08 -0.51 4.01 3.49 1k5wA13 GLY 320 HA3 -0.06 0.20 0.56 -0.51 4.01 4.20 1k5wA13 LYS 321 H -0.04 -0.07 -0.48 -0.55 8.42 7.27 1k5wA13 LYS 321 HA -0.04 0.17 0.88 -0.75 4.32 4.58 1k5wA13 LYS 321 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1k5wA13 LYS 321 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1k5wA13 LYS 321 HG2 -0.02 -0.04 -0.10 -0.04 1.46 1.26 1k5wA13 LYS 321 HG3 -0.02 -0.02 -0.80 -0.04 1.46 0.58 1k5wA13 LYS 321 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 1k5wA13 LYS 321 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1k5wA13 LYS 321 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1k5wA13 LYS 321 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1k5wA13 ARG 322 H -0.04 0.18 0.02 -0.55 8.46 8.07 1k5wA13 ARG 322 HA -0.02 -0.05 0.30 -0.75 4.34 3.82 1k5wA13 ARG 322 HB2 -0.04 0.01 0.10 -0.04 1.90 1.92 1k5wA13 ARG 322 HB3 -0.01 0.05 -0.12 -0.04 1.80 1.68 1k5wA13 ARG 322 HG2 -0.09 0.02 -0.09 -0.04 1.67 1.48 1k5wA13 ARG 322 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.44 1k5wA13 ARG 322 HD2 -0.18 -0.01 -0.09 -0.04 3.22 2.89 1k5wA13 ARG 322 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 1k5wA13 LEU 323 H 0.03 0.29 0.40 -0.55 8.37 8.54 1k5wA13 LEU 323 HA 0.04 0.19 0.99 -0.75 4.35 4.81 1k5wA13 LEU 323 HB2 0.06 -0.06 0.14 -0.04 1.64 1.74 1k5wA13 LEU 323 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 1k5wA13 LEU 323 HG 0.00 0.11 0.21 -0.04 1.64 1.92 1k5wA13 LEU 323 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.73 1k5wA13 LEU 323 HD23 0.01 0.04 -0.18 -0.04 0.89 0.73 1k5wA13 LYS 324 H 0.10 0.13 0.39 -0.55 8.42 8.49 1k5wA13 LYS 324 HA 0.11 0.25 0.92 -0.75 4.32 4.84 1k5wA13 LYS 324 HB2 0.43 -0.12 0.05 -0.04 1.87 2.19 1k5wA13 LYS 324 HB3 0.28 0.06 0.02 -0.04 1.79 2.11 1k5wA13 LYS 324 HG2 0.15 0.09 -0.62 -0.04 1.46 1.03 1k5wA13 LYS 324 HG3 0.35 -0.06 -0.09 -0.04 1.46 1.62 1k5wA13 LYS 324 HD2 0.10 0.00 0.00 -0.04 1.69 1.75 1k5wA13 LYS 324 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 1k5wA13 LYS 324 HE2 0.07 0.21 0.22 -0.04 2.99 3.45 1k5wA13 LYS 324 HE3 0.04 0.00 0.07 -0.04 2.99 3.05 1k5wA13 LYS 325 H 0.08 0.25 0.14 -0.55 8.42 8.34 1k5wA13 LYS 325 HA -0.13 0.20 1.02 -0.75 4.32 4.67 1k5wA13 LYS 325 HB2 0.19 0.04 -0.00 -0.04 1.87 2.06 1k5wA13 LYS 325 HB3 0.25 -0.03 -0.17 -0.04 1.79 1.80 1k5wA13 LYS 325 HG2 0.05 -0.03 0.21 -0.04 1.46 1.65 1k5wA13 LYS 325 HG3 0.06 0.02 -0.03 -0.04 1.46 1.46 1k5wA13 LYS 325 HD2 0.08 0.01 -0.05 -0.04 1.69 1.68 1k5wA13 LYS 325 HD3 0.08 -0.02 -0.10 -0.04 1.68 1.60 1k5wA13 LYS 325 HE2 0.04 -0.00 0.03 -0.04 2.99 3.01 1k5wA13 LYS 325 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1k5wA13 LYS 326 H -0.37 0.83 0.36 -0.55 8.42 8.69 1k5wA13 LYS 326 HA -0.12 0.21 1.00 -0.75 4.32 4.67 1k5wA13 LYS 326 HB2 -0.41 -0.08 0.07 -0.04 1.87 1.41 1k5wA13 LYS 326 HB3 -0.52 0.02 0.10 -0.04 1.79 1.35 1k5wA13 LYS 326 HG2 -0.08 -0.09 -0.51 -0.04 1.46 0.74 1k5wA13 LYS 326 HG3 -0.17 -0.03 -0.14 -0.04 1.46 1.08 1k5wA13 LYS 326 HD2 0.12 -0.02 0.02 -0.04 1.69 1.78 1k5wA13 LYS 326 HD3 -0.03 0.07 0.05 -0.04 1.68 1.73 1k5wA13 LYS 326 HE2 -0.14 0.02 0.04 -0.04 2.99 2.87 1k5wA13 LYS 326 HE3 -0.21 -0.03 -0.03 -0.04 2.99 2.68 1k5wA13 LYS 327 H -0.09 0.27 0.23 -0.55 8.42 8.28 1k5wA13 LYS 327 HA -0.10 0.16 0.99 -0.75 4.32 4.62 1k5wA13 LYS 327 HB2 0.07 0.09 0.04 -0.04 1.87 2.04 1k5wA13 LYS 327 HB3 0.02 0.00 -0.17 -0.04 1.79 1.60 1k5wA13 LYS 327 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 1k5wA13 LYS 327 HG3 0.03 -0.07 0.09 -0.04 1.46 1.46 1k5wA13 LYS 327 HD2 0.03 0.10 -0.43 -0.04 1.69 1.34 1k5wA13 LYS 327 HD3 -0.04 0.01 -0.12 -0.04 1.68 1.49 1k5wA13 LYS 327 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1k5wA13 LYS 327 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1k5wA13 THR 328 H 0.04 0.66 0.34 -0.55 8.28 8.77 1k5wA13 THR 328 HA 0.25 0.16 0.90 -0.75 4.39 4.95 1k5wA13 THR 328 HB 0.12 -0.07 0.16 -0.04 4.32 4.48 1k5wA13 THR 328 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.05 1k5wA13 THR 329 H 0.15 0.06 0.15 -0.55 8.28 8.10 1k5wA13 THR 329 HA 0.05 0.06 0.38 -0.75 4.39 4.13 1k5wA13 THR 329 HB 0.11 0.08 -0.00 -0.04 4.32 4.47 1k5wA13 THR 329 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 1k5wA13 ILE 330 H 0.01 0.11 0.16 -0.55 8.25 7.99 1k5wA13 ILE 330 HA 0.23 0.21 0.79 -0.75 4.18 4.65 1k5wA13 ILE 330 HB -0.14 -0.05 0.11 -0.04 1.89 1.77 1k5wA13 ILE 330 HG12 -0.48 0.02 -0.07 -0.04 1.49 0.92 1k5wA13 ILE 330 HG13 -0.25 0.08 -0.22 -0.04 1.21 0.78 1k5wA13 ILE 330 HG23 0.07 0.00 -0.24 -0.04 0.93 0.72 1k5wA13 ILE 330 HD13 -0.31 -0.00 -0.02 -0.04 0.88 0.51 1k5wA13 LYS 331 H 0.26 0.55 0.04 -0.55 8.42 8.72 1k5wA13 LYS 331 HA 0.07 0.10 0.69 -0.75 4.32 4.42 1k5wA13 LYS 331 HB2 0.12 0.02 0.12 -0.04 1.87 2.09 1k5wA13 LYS 331 HB3 0.03 -0.01 0.01 -0.04 1.79 1.77 1k5wA13 LYS 331 HG2 0.32 0.02 -0.06 -0.04 1.46 1.69 1k5wA13 LYS 331 HG3 -0.14 -0.08 -0.08 -0.04 1.46 1.12 1k5wA13 LYS 331 HD2 -0.38 0.25 -0.01 -0.04 1.69 1.51 1k5wA13 LYS 331 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 1k5wA13 LYS 331 HE2 0.14 -0.08 -0.62 -0.04 2.99 2.38 1k5wA13 LYS 331 HE3 0.16 -0.01 -0.15 -0.04 2.99 2.95 1k5wA13 LYS 332 H 0.03 0.26 0.08 -0.55 8.42 8.23 1k5wA13 LYS 332 HA 0.05 -0.07 0.39 -0.75 4.32 3.94 1k5wA13 LYS 332 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1k5wA13 LYS 332 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1k5wA13 LYS 332 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1k5wA13 LYS 332 HG3 -0.03 0.06 0.09 -0.04 1.46 1.54 1k5wA13 LYS 332 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1k5wA13 LYS 332 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1k5wA13 LYS 332 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.81 1k5wA13 LYS 332 HE3 -0.23 0.01 -0.01 -0.04 2.99 2.72 1k5wA13 ASN 333 H 0.06 -0.02 0.16 -0.55 8.53 8.19 1k5wA13 ASN 333 HA 0.05 -0.09 0.50 -0.75 4.76 4.47 1k5wA13 ASN 333 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 1k5wA13 ASN 333 HB3 0.04 -0.06 0.06 -0.04 2.79 2.78 1k5wA13 ASN 333 HD21 0.03 -0.06 0.28 -0.04 7.03 7.24 1k5wA13 ASN 333 HD22 0.02 -0.07 0.02 -0.04 7.74 7.68 1k5wA13 THR 334 H 0.06 0.68 0.43 -0.55 8.28 8.90 1k5wA13 THR 334 HA 0.04 0.01 0.42 -0.75 4.39 4.10 1k5wA13 THR 334 HB 0.04 0.31 0.06 -0.04 4.32 4.69 1k5wA13 THR 334 HG23 0.06 0.00 -0.30 -0.04 1.22 0.94 1k5wA13 LEU 335 H 0.05 -0.07 0.18 -0.55 8.37 7.98 1k5wA13 LEU 335 HA 0.07 0.18 0.66 -0.75 4.35 4.51 1k5wA13 LEU 335 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 1k5wA13 LEU 335 HB3 0.04 0.24 0.05 -0.04 1.64 1.93 1k5wA13 LEU 335 HG 0.04 -0.21 -0.55 -0.04 1.64 0.88 1k5wA13 LEU 335 HD13 0.03 0.03 -0.09 -0.04 0.93 0.86 1k5wA13 LEU 335 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1k5wA13 ASN 336 H 0.05 -0.14 0.11 -0.55 8.53 8.01 1k5wA13 ASN 336 HA 0.10 0.37 0.97 -0.75 4.76 5.44 1k5wA13 ASN 336 HB2 0.06 0.01 0.24 -0.04 2.88 3.14 1k5wA13 ASN 336 HB3 0.08 0.07 0.28 -0.04 2.79 3.17 1k5wA13 ASN 336 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1k5wA13 ASN 336 HD22 0.02 0.08 -0.09 -0.04 7.74 7.72 1k5wA13 PRO 337 HA 0.01 0.11 0.61 -0.51 4.44 4.66 1k5wA13 PRO 337 HB2 -0.26 0.14 0.01 -0.04 2.28 2.13 1k5wA13 PRO 337 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1k5wA13 PRO 337 HG2 -0.09 -0.04 -0.13 -0.04 2.03 1.73 1k5wA13 PRO 337 HG3 0.07 0.13 -0.13 -0.04 2.03 2.06 1k5wA13 PRO 337 HD2 0.10 0.14 -0.17 -0.04 3.68 3.71 1k5wA13 PRO 337 HD3 0.07 -0.13 -0.45 -0.04 3.65 3.10 1k5wA13 TYR 338 H -0.04 0.16 0.20 -0.55 8.29 8.05 1k5wA13 TYR 338 HA -0.13 0.12 1.06 -0.75 4.56 4.85 1k5wA13 TYR 338 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.02 1k5wA13 TYR 338 HB3 -0.05 0.05 -0.04 -0.04 2.98 2.89 1k5wA13 TYR 338 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 1k5wA13 TYR 338 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1k5wA13 TYR 339 H -0.11 0.93 0.33 -0.55 8.29 8.89 1k5wA13 TYR 339 HA 0.11 0.19 0.84 -0.75 4.56 4.94 1k5wA13 TYR 339 HB2 0.02 -0.15 -0.34 -0.04 3.06 2.55 1k5wA13 TYR 339 HB3 0.10 -0.05 -0.09 -0.04 2.98 2.89 1k5wA13 TYR 339 HD2 0.05 -0.05 -0.25 -0.04 7.15 6.85 1k5wA13 TYR 339 HE2 0.10 0.06 -0.14 -0.04 6.85 6.82 1k5wA13 ASN 340 H 0.14 0.08 0.17 -0.55 8.53 8.37 1k5wA13 ASN 340 HA 0.11 0.06 0.52 -0.75 4.76 4.70 1k5wA13 ASN 340 HB2 0.32 -0.08 -0.19 -0.04 2.88 2.88 1k5wA13 ASN 340 HB3 0.14 0.09 0.23 -0.04 2.79 3.21 1k5wA13 ASN 340 HD21 0.08 0.02 0.15 -0.04 7.03 7.23 1k5wA13 ASN 340 HD22 0.07 -0.03 0.01 -0.04 7.74 7.75 1k5wA13 GLU 341 H 0.17 0.09 -0.11 -0.55 8.60 8.20 1k5wA13 GLU 341 HA 0.01 0.18 0.74 -0.75 4.29 4.48 1k5wA13 GLU 341 HB2 0.21 -0.13 0.05 -0.04 2.09 2.18 1k5wA13 GLU 341 HB3 -0.06 0.04 -0.07 -0.04 1.99 1.86 1k5wA13 GLU 341 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1k5wA13 GLU 341 HG3 0.16 0.09 -0.14 -0.04 2.34 2.41 1k5wA13 SER 342 H -0.12 0.21 0.17 -0.55 8.46 8.16 1k5wA13 SER 342 HA 0.07 0.10 0.99 -0.75 4.49 4.91 1k5wA13 SER 342 HB2 0.01 0.04 -0.08 -0.04 3.95 3.88 1k5wA13 SER 342 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 1k5wA13 PHE 343 H 0.25 0.75 0.33 -0.55 8.34 9.11 1k5wA13 PHE 343 HA -0.02 0.17 0.96 -0.75 4.62 4.97 1k5wA13 PHE 343 HB2 0.14 0.16 0.13 -0.04 3.15 3.55 1k5wA13 PHE 343 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 1k5wA13 PHE 343 HD2 -0.05 0.03 -0.09 -0.04 7.28 7.13 1k5wA13 PHE 343 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 1k5wA13 PHE 343 HZ -0.02 0.16 -0.11 -0.04 7.32 7.31 1k5wA13 SER 344 H -0.00 0.20 0.18 -0.55 8.46 8.29 1k5wA13 SER 344 HA 0.16 0.22 1.12 -0.75 4.49 5.24 1k5wA13 SER 344 HB2 0.03 0.09 0.04 -0.04 3.95 4.06 1k5wA13 SER 344 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 1k5wA13 PHE 345 H 0.28 1.09 0.39 -0.55 8.34 9.54 1k5wA13 PHE 345 HA 0.06 0.19 0.88 -0.75 4.62 5.00 1k5wA13 PHE 345 HB2 0.11 -0.03 -0.13 -0.04 3.15 3.06 1k5wA13 PHE 345 HB3 0.09 -0.05 -0.06 -0.04 3.06 3.00 1k5wA13 PHE 345 HD2 0.07 -0.01 -0.30 -0.04 7.28 7.00 1k5wA13 PHE 345 HE2 -0.01 -0.04 -0.25 -0.04 7.38 7.04 1k5wA13 PHE 345 HZ -0.16 0.02 -0.29 -0.04 7.32 6.85 1k5wA13 GLU 346 H 0.22 0.17 0.05 -0.55 8.60 8.50 1k5wA13 GLU 346 HA 0.10 0.25 1.02 -0.75 4.29 4.91 1k5wA13 GLU 346 HB2 0.08 -0.04 0.18 -0.04 2.09 2.28 1k5wA13 GLU 346 HB3 0.07 0.04 0.16 -0.04 1.99 2.23 1k5wA13 GLU 346 HG2 0.04 0.09 -0.07 -0.04 2.34 2.35 1k5wA13 GLU 346 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.22 1k5wA13 VAL 347 H 0.20 0.04 -0.07 -0.55 8.24 7.86 1k5wA13 VAL 347 HA 0.15 0.24 0.93 -0.75 4.13 4.70 1k5wA13 VAL 347 HB 0.35 -0.06 -0.06 -0.04 2.12 2.31 1k5wA13 VAL 347 HG13 0.14 0.02 -0.27 -0.04 0.97 0.83 1k5wA13 VAL 347 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.84 1k5wA13 PRO 348 HA 0.17 0.22 0.52 -0.51 4.44 4.84 1k5wA13 PRO 348 HB2 0.11 -0.13 0.07 -0.04 2.28 2.29 1k5wA13 PRO 348 HB3 0.09 0.17 0.13 -0.04 2.02 2.37 1k5wA13 PRO 348 HG2 0.07 -0.12 0.04 -0.04 2.03 1.97 1k5wA13 PRO 348 HG3 0.06 0.14 0.07 -0.04 2.03 2.26 1k5wA13 PRO 348 HD2 0.10 0.02 0.23 -0.04 3.68 3.99 1k5wA13 PRO 348 HD3 0.10 0.33 0.17 -0.04 3.65 4.21 1k5wA13 PHE 349 H 0.31 0.29 0.19 -0.55 8.34 8.57 1k5wA13 PHE 349 HA 0.19 0.08 0.35 -0.75 4.62 4.49 1k5wA13 PHE 349 HB2 0.11 0.07 0.18 -0.04 3.15 3.46 1k5wA13 PHE 349 HB3 0.06 0.02 0.03 -0.04 3.06 3.13 1k5wA13 PHE 349 HD2 0.12 -0.02 0.01 -0.04 7.28 7.35 1k5wA13 PHE 349 HE2 0.01 0.04 0.00 -0.04 7.38 7.40 1k5wA13 PHE 349 HZ 0.01 0.04 0.00 -0.04 7.32 7.33 1k5wA13 GLU 350 H 0.11 0.03 -0.58 -0.55 8.60 7.60 1k5wA13 GLU 350 HA -0.15 0.18 0.56 -0.75 4.29 4.13 1k5wA13 GLU 350 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1k5wA13 GLU 350 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 1k5wA13 GLU 350 HG2 0.05 -0.07 -0.11 -0.04 2.34 2.17 1k5wA13 GLU 350 HG3 0.04 0.03 -0.01 -0.04 2.34 2.35 1k5wA13 GLN 351 H 0.02 0.66 -0.23 -0.55 8.47 8.37 1k5wA13 GLN 351 HA -0.06 0.22 0.91 -0.75 4.36 4.68 1k5wA13 GLN 351 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 1k5wA13 GLN 351 HB3 0.06 -0.02 -0.09 -0.04 2.02 1.93 1k5wA13 GLN 351 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 1k5wA13 GLN 351 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1k5wA13 GLN 351 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1k5wA13 GLN 351 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1k5wA13 ILE 352 H -0.02 0.53 -0.02 -0.55 8.25 8.19 1k5wA13 ILE 352 HA 0.07 0.01 0.25 -0.75 4.18 3.76 1k5wA13 ILE 352 HB -0.89 0.03 -0.10 -0.04 1.89 0.89 1k5wA13 ILE 352 HG12 -1.44 0.03 -0.10 -0.04 1.49 -0.07 1k5wA13 ILE 352 HG13 -0.77 0.05 -0.12 -0.04 1.21 0.33 1k5wA13 ILE 352 HG23 -0.30 0.01 -0.08 -0.04 0.93 0.52 1k5wA13 ILE 352 HD13 -1.00 -0.02 -0.05 -0.04 0.88 -0.23 1k5wA13 GLN 353 H -0.17 0.08 -0.77 -0.55 8.47 7.06 1k5wA13 GLN 353 HA 0.10 0.16 0.64 -0.75 4.36 4.51 1k5wA13 GLN 353 HB2 -0.26 0.04 -0.08 -0.04 2.15 1.82 1k5wA13 GLN 353 HB3 -0.18 -0.01 0.05 -0.04 2.02 1.84 1k5wA13 GLN 353 HG2 -0.13 -0.00 -0.02 -0.04 2.40 2.21 1k5wA13 GLN 353 HG3 -0.24 -0.05 -0.18 -0.04 2.39 1.88 1k5wA13 GLN 353 HE21 -0.43 -0.02 -0.03 -0.04 6.97 6.44 1k5wA13 GLN 353 HE22 -1.16 -0.02 -0.00 -0.04 7.69 6.47 1k5wA13 LYS 354 H -0.16 0.48 -0.20 -0.55 8.42 7.99 1k5wA13 LYS 354 HA -1.33 0.15 0.97 -0.75 4.32 3.36 1k5wA13 LYS 354 HB2 -0.18 0.01 0.14 -0.04 1.87 1.80 1k5wA13 LYS 354 HB3 -0.21 -0.06 0.10 -0.04 1.79 1.58 1k5wA13 LYS 354 HG2 -0.53 0.00 -0.04 -0.04 1.46 0.85 1k5wA13 LYS 354 HG3 -0.38 -0.08 -0.25 -0.04 1.46 0.71 1k5wA13 LYS 354 HD2 -0.12 0.34 0.13 -0.04 1.69 2.00 1k5wA13 LYS 354 HD3 -0.09 -0.06 0.02 -0.04 1.68 1.51 1k5wA13 LYS 354 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1k5wA13 LYS 354 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1k5wA13 VAL 355 H -0.02 0.70 0.20 -0.55 8.24 8.57 1k5wA13 VAL 355 HA -0.10 0.23 0.86 -0.75 4.13 4.37 1k5wA13 VAL 355 HB -0.05 -0.08 -0.04 -0.04 2.12 1.90 1k5wA13 VAL 355 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1k5wA13 VAL 355 HG23 0.23 -0.01 -0.34 -0.04 0.95 0.79 1k5wA13 GLN 356 H -0.24 0.28 0.23 -0.55 8.47 8.20 1k5wA13 GLN 356 HA -1.33 0.30 0.82 -0.75 4.36 3.39 1k5wA13 GLN 356 HB2 -0.24 -0.07 -0.14 -0.04 2.15 1.66 1k5wA13 GLN 356 HB3 -0.37 -0.08 -0.56 -0.04 2.02 0.97 1k5wA13 GLN 356 HG2 -0.18 0.35 -0.61 -0.04 2.40 1.92 1k5wA13 GLN 356 HG3 -0.38 -0.02 -0.84 -0.04 2.39 1.11 1k5wA13 GLN 356 HE21 -0.08 0.63 -0.19 -0.04 6.97 7.29 1k5wA13 GLN 356 HE22 -0.08 -0.12 -0.15 -0.04 7.69 7.30 1k5wA13 VAL 357 H -0.77 0.61 0.18 -0.55 8.24 7.72 1k5wA13 VAL 357 HA -0.28 0.22 0.74 -0.75 4.13 4.05 1k5wA13 VAL 357 HB 0.01 0.02 0.19 -0.04 2.12 2.30 1k5wA13 VAL 357 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.45 1k5wA13 VAL 357 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 1k5wA13 VAL 358 H -0.17 0.83 0.40 -0.55 8.24 8.75 1k5wA13 VAL 358 HA -0.08 0.13 0.84 -0.75 4.13 4.28 1k5wA13 VAL 358 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 1k5wA13 VAL 358 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1k5wA13 VAL 358 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.82 1k5wA13 VAL 359 H -0.22 0.54 0.26 -0.55 8.24 8.27 1k5wA13 VAL 359 HA -0.29 0.29 0.91 -0.75 4.13 4.27 1k5wA13 VAL 359 HB -0.51 -0.09 0.13 -0.04 2.12 1.62 1k5wA13 VAL 359 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.42 1k5wA13 VAL 359 HG23 -1.51 0.00 -0.21 -0.04 0.95 -0.82 1k5wA13 THR 360 H -0.10 0.99 0.43 -0.55 8.28 9.04 1k5wA13 THR 360 HA -0.02 0.07 1.20 -0.75 4.39 4.89 1k5wA13 THR 360 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 1k5wA13 THR 360 HG23 -0.02 0.07 -0.03 -0.04 1.22 1.20 1k5wA13 VAL 361 H -0.03 0.62 0.33 -0.55 8.24 8.61 1k5wA13 VAL 361 HA -0.15 0.39 1.20 -0.75 4.13 4.82 1k5wA13 VAL 361 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 1k5wA13 VAL 361 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1k5wA13 VAL 361 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 1k5wA13 LEU 362 H -0.57 0.69 0.38 -0.55 8.37 8.31 1k5wA13 LEU 362 HA -0.18 -0.02 1.19 -0.75 4.35 4.59 1k5wA13 LEU 362 HB2 -0.91 -0.02 -0.04 -0.04 1.64 0.63 1k5wA13 LEU 362 HB3 -0.18 0.16 -0.17 -0.04 1.64 1.41 1k5wA13 LEU 362 HG -0.12 -0.04 -0.31 -0.04 1.64 1.13 1k5wA13 LEU 362 HD13 -0.11 -0.00 -0.23 -0.04 0.93 0.55 1k5wA13 LEU 362 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.65 1k5wA13 ASP 363 H -0.06 0.82 0.25 -0.55 8.40 8.87 1k5wA13 ASP 363 HA 0.13 0.12 0.49 -0.75 4.63 4.61 1k5wA13 ASP 363 HB2 0.06 0.02 -0.03 -0.04 2.71 2.72 1k5wA13 ASP 363 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 1k5wA13 TYR 364 H 0.42 0.93 0.23 -0.55 8.29 9.31 1k5wA13 TYR 364 HA 0.22 0.05 0.48 -0.75 4.56 4.56 1k5wA13 TYR 364 HB2 0.15 0.09 0.09 -0.04 3.06 3.34 1k5wA13 TYR 364 HB3 0.11 -0.08 0.09 -0.04 2.98 3.05 1k5wA13 TYR 364 HD2 -0.09 -0.16 -0.19 -0.04 7.15 6.67 1k5wA13 TYR 364 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.77 1k5wA13 ASP 365 H -0.41 0.28 -0.13 -0.55 8.40 7.59 1k5wA13 ASP 365 HA 0.10 0.12 0.82 -0.75 4.63 4.91 1k5wA13 ASP 365 HB2 -0.06 0.38 -0.03 -0.04 2.71 2.96 1k5wA13 ASP 365 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.58 1k5wA13 LYS 366 H 0.40 0.13 -0.21 -0.55 8.42 8.19 1k5wA13 LYS 366 HA 0.45 0.02 0.30 -0.75 4.32 4.33 1k5wA13 LYS 366 HB2 0.09 -0.13 0.00 -0.04 1.87 1.79 1k5wA13 LYS 366 HB3 0.11 0.05 0.04 -0.04 1.79 1.95 1k5wA13 LYS 366 HG2 0.16 -0.01 0.02 -0.04 1.46 1.59 1k5wA13 LYS 366 HG3 0.09 0.01 -0.06 -0.04 1.46 1.45 1k5wA13 LYS 366 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1k5wA13 LYS 366 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1k5wA13 LYS 366 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 1k5wA13 LYS 366 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 1k5wA13 ILE 367 H 0.05 -0.04 0.22 -0.55 8.25 7.93 1k5wA13 ILE 367 HA 0.03 0.10 0.72 -0.75 4.18 4.28 1k5wA13 ILE 367 HB 0.01 -0.12 0.23 -0.04 1.89 1.98 1k5wA13 ILE 367 HG12 0.03 0.00 0.03 -0.04 1.49 1.50 1k5wA13 ILE 367 HG13 0.04 0.04 -0.04 -0.04 1.21 1.21 1k5wA13 ILE 367 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1k5wA13 ILE 367 HD13 0.04 -0.02 0.03 -0.04 0.88 0.89 1k5wA13 GLY 368 H -0.01 -0.07 0.17 -0.55 8.43 7.97 1k5wA13 GLY 368 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.78 1k5wA13 GLY 368 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.83 1k5wA13 LYS 369 H -0.04 -0.01 0.13 -0.55 8.42 7.95 1k5wA13 LYS 369 HA -0.09 0.12 0.40 -0.75 4.32 4.01 1k5wA13 LYS 369 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 1k5wA13 LYS 369 HB3 -0.03 0.07 -0.01 -0.04 1.79 1.78 1k5wA13 LYS 369 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1k5wA13 LYS 369 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 1k5wA13 LYS 369 HD2 -0.03 -0.10 0.06 -0.04 1.69 1.58 1k5wA13 LYS 369 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 1k5wA13 LYS 369 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1k5wA13 LYS 369 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1k5wA13 ASN 370 H -0.05 0.10 0.11 -0.55 8.53 8.15 1k5wA13 ASN 370 HA -0.04 0.15 0.83 -0.75 4.76 4.94 1k5wA13 ASN 370 HB2 0.16 -0.06 -0.06 -0.04 2.88 2.88 1k5wA13 ASN 370 HB3 0.23 0.12 -0.37 -0.04 2.79 2.73 1k5wA13 ASN 370 HD21 0.00 -0.06 0.08 -0.04 7.03 7.01 1k5wA13 ASN 370 HD22 -0.13 0.07 -0.02 -0.04 7.74 7.62 1k5wA13 ASP 371 H 0.02 0.31 0.19 -0.55 8.40 8.38 1k5wA13 ASP 371 HA -0.00 0.06 0.46 -0.75 4.63 4.38 1k5wA13 ASP 371 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 1k5wA13 ASP 371 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1k5wA13 ALA 372 H -0.01 0.16 0.15 -0.55 8.40 8.15 1k5wA13 ALA 372 HA -0.05 0.13 0.91 -0.75 4.34 4.58 1k5wA13 ALA 372 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1k5wA13 ILE 373 H -0.04 0.40 0.40 -0.55 8.25 8.46 1k5wA13 ILE 373 HA 0.00 0.10 0.61 -0.75 4.18 4.13 1k5wA13 ILE 373 HB -0.01 0.09 0.07 -0.04 1.89 2.00 1k5wA13 ILE 373 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 1k5wA13 ILE 373 HG13 -0.00 -0.10 -0.09 -0.04 1.21 0.97 1k5wA13 ILE 373 HG23 0.03 -0.05 0.05 -0.04 0.93 0.92 1k5wA13 ILE 373 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 1k5wA13 GLY 374 H -0.01 0.41 0.23 -0.55 8.43 8.51 1k5wA13 GLY 374 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1k5wA13 GLY 374 HA3 0.04 0.06 0.39 -0.51 4.01 3.98 1k5wA13 LYS 375 H 0.06 0.46 0.27 -0.55 8.42 8.65 1k5wA13 LYS 375 HA 0.04 0.12 0.82 -0.75 4.32 4.55 1k5wA13 LYS 375 HB2 0.02 0.08 -0.05 -0.04 1.87 1.87 1k5wA13 LYS 375 HB3 0.01 0.01 -0.28 -0.04 1.79 1.49 1k5wA13 LYS 375 HG2 0.03 -0.07 -0.12 -0.04 1.46 1.26 1k5wA13 LYS 375 HG3 0.08 0.05 -0.39 -0.04 1.46 1.15 1k5wA13 LYS 375 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 1k5wA13 LYS 375 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1k5wA13 LYS 375 HE2 -0.00 0.04 -0.27 -0.04 2.99 2.71 1k5wA13 LYS 375 HE3 -0.01 0.01 -0.18 -0.04 2.99 2.77 1k5wA13 VAL 376 H 0.05 1.11 0.40 -0.55 8.24 9.25 1k5wA13 VAL 376 HA 0.15 0.17 0.95 -0.75 4.13 4.64 1k5wA13 VAL 376 HB 0.15 0.01 -0.07 -0.04 2.12 2.17 1k5wA13 VAL 376 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.98 1k5wA13 VAL 376 HG23 0.29 -0.03 -0.03 -0.04 0.95 1.14 1k5wA13 PHE 377 H -0.22 0.22 0.15 -0.55 8.34 7.93 1k5wA13 PHE 377 HA -0.15 0.18 0.77 -0.75 4.62 4.66 1k5wA13 PHE 377 HB2 -0.15 0.05 -0.22 -0.04 3.15 2.79 1k5wA13 PHE 377 HB3 -0.09 0.02 -0.30 -0.04 3.06 2.64 1k5wA13 PHE 377 HD2 -0.07 -0.00 -0.24 -0.04 7.28 6.92 1k5wA13 PHE 377 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 1k5wA13 PHE 377 HZ -0.02 0.00 0.05 -0.04 7.32 7.32 1k5wA13 VAL 378 H -0.16 0.43 -0.05 -0.55 8.24 7.91 1k5wA13 VAL 378 HA -0.12 0.12 0.88 -0.75 4.13 4.25 1k5wA13 VAL 378 HB 0.26 -0.01 0.04 -0.04 2.12 2.37 1k5wA13 VAL 378 HG13 0.09 0.01 -0.17 -0.04 0.97 0.85 1k5wA13 VAL 378 HG23 0.09 0.00 0.15 -0.04 0.95 1.15 1k5wA13 GLY 379 H -0.22 0.24 -0.03 -0.55 8.43 7.87 1k5wA13 GLY 379 HA2 -2.01 0.06 0.27 -0.51 4.01 1.82 1k5wA13 GLY 379 HA3 -1.27 0.13 0.64 -0.51 4.01 3.00 1k5wA13 TYR 380 H -0.27 0.38 -0.17 -0.55 8.29 7.68 1k5wA13 TYR 380 HA -0.06 -0.02 0.33 -0.75 4.56 4.05 1k5wA13 TYR 380 HB2 -0.12 0.06 -0.16 -0.04 3.06 2.81 1k5wA13 TYR 380 HB3 -0.09 -0.00 -0.07 -0.04 2.98 2.77 1k5wA13 TYR 380 HD2 -0.01 -0.05 0.11 -0.04 7.15 7.15 1k5wA13 TYR 380 HE2 -0.00 -0.05 0.06 -0.04 6.85 6.82 1k5wA13 ASN 381 H -0.31 0.09 0.18 -0.55 8.53 7.94 1k5wA13 ASN 381 HA -0.14 -0.01 0.32 -0.75 4.76 4.18 1k5wA13 ASN 381 HB2 -0.09 0.14 0.08 -0.04 2.88 2.96 1k5wA13 ASN 381 HB3 -0.11 0.19 0.15 -0.04 2.79 2.98 1k5wA13 ASN 381 HD21 -0.20 0.00 0.02 -0.04 7.03 6.81 1k5wA13 ASN 381 HD22 -0.18 -0.04 -0.05 -0.04 7.74 7.43 1k5wA13 SER 382 H 0.01 0.04 -0.11 -0.55 8.46 7.86 1k5wA13 SER 382 HA 0.32 0.21 0.87 -0.75 4.49 5.14 1k5wA13 SER 382 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1k5wA13 SER 382 HB3 -0.04 -0.18 0.04 -0.04 3.93 3.70 1k5wA13 THR 383 H 0.05 0.25 0.19 -0.55 8.28 8.22 1k5wA13 THR 383 HA 0.03 0.11 0.67 -0.75 4.39 4.45 1k5wA13 THR 383 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1k5wA13 THR 383 HG23 0.02 0.06 -0.15 -0.04 1.22 1.11 1k5wA13 GLY 384 H 0.02 0.21 0.17 -0.55 8.43 8.29 1k5wA13 GLY 384 HA2 0.01 0.12 0.35 -0.51 4.01 3.99 1k5wA13 GLY 384 HA3 0.00 0.20 0.84 -0.51 4.01 4.54 1k5wA13 ALA 385 H -0.01 0.23 0.20 -0.55 8.40 8.28 1k5wA13 ALA 385 HA 0.00 0.09 0.37 -0.75 4.34 4.05 1k5wA13 ALA 385 HB3 -0.05 0.04 0.13 -0.04 1.41 1.48 1k5wA13 GLU 386 H -0.00 0.12 -0.46 -0.55 8.60 7.71 1k5wA13 GLU 386 HA 0.27 0.08 0.41 -0.75 4.29 4.30 1k5wA13 GLU 386 HB2 -0.16 0.18 0.14 -0.04 2.09 2.20 1k5wA13 GLU 386 HB3 -0.11 -0.00 0.12 -0.04 1.99 1.96 1k5wA13 GLU 386 HG2 -0.07 0.03 -0.16 -0.04 2.34 2.10 1k5wA13 GLU 386 HG3 -0.08 -0.07 -0.11 -0.04 2.34 2.04 1k5wA13 LEU 387 H 0.04 0.16 -0.36 -0.55 8.37 7.67 1k5wA13 LEU 387 HA 0.15 0.06 0.27 -0.75 4.35 4.08 1k5wA13 LEU 387 HB2 0.06 0.02 -0.23 -0.04 1.64 1.45 1k5wA13 LEU 387 HB3 0.07 0.04 -0.00 -0.04 1.64 1.70 1k5wA13 LEU 387 HG 0.11 -0.01 -0.19 -0.04 1.64 1.52 1k5wA13 LEU 387 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 1k5wA13 LEU 387 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 1k5wA13 ARG 388 H 0.09 0.30 -0.49 -0.55 8.46 7.80 1k5wA13 ARG 388 HA 0.09 0.06 0.34 -0.75 4.34 4.07 1k5wA13 ARG 388 HB2 0.06 0.13 0.09 -0.04 1.90 2.14 1k5wA13 ARG 388 HB3 0.05 0.00 0.01 -0.04 1.80 1.82 1k5wA13 ARG 388 HG2 0.05 -0.02 -0.07 -0.04 1.67 1.58 1k5wA13 ARG 388 HG3 0.04 0.07 -0.05 -0.04 1.67 1.69 1k5wA13 ARG 388 HD2 0.01 -0.11 -0.10 -0.04 3.22 2.98 1k5wA13 ARG 388 HD3 0.01 0.04 -0.02 -0.04 3.22 3.22 1k5wA13 HIS 389 H 0.23 0.47 -0.12 -0.55 8.41 8.44 1k5wA13 HIS 389 HA 0.08 0.05 0.35 -0.75 4.63 4.36 1k5wA13 HIS 389 HB2 0.12 0.04 0.10 -0.04 3.26 3.48 1k5wA13 HIS 389 HB3 0.30 0.02 0.14 -0.04 3.20 3.62 1k5wA13 HIS 389 HD2 0.08 -0.05 -0.04 -0.04 6.97 6.91 1k5wA13 HIS 389 HE1 0.14 0.23 0.04 -0.04 7.75 8.12 1k5wA13 TRP 390 H 0.38 0.50 -0.08 -0.55 7.97 8.23 1k5wA13 TRP 390 HA -0.08 0.02 0.31 -0.75 4.62 4.11 1k5wA13 TRP 390 HB2 -0.00 -0.09 -0.15 -0.04 3.23 2.95 1k5wA13 TRP 390 HB3 0.02 0.07 -0.02 -0.04 3.23 3.26 1k5wA13 TRP 390 HD1 -0.00 -0.01 -0.16 -0.04 7.22 7.01 1k5wA13 TRP 390 HE1 -0.12 0.26 0.21 -0.04 10.20 10.50 1k5wA13 TRP 390 HE3 -0.12 -0.09 -0.01 -0.04 7.59 7.33 1k5wA13 TRP 390 HZ2 -0.16 -0.03 0.02 -0.04 7.44 7.22 1k5wA13 TRP 390 HZ3 -0.13 -0.07 0.02 -0.04 7.13 6.91 1k5wA13 TRP 390 HH2 -0.13 -0.12 -0.14 -0.04 7.19 6.76 1k5wA13 SER 391 H 0.23 0.53 -0.36 -0.55 8.46 8.31 1k5wA13 SER 391 HA -0.02 0.01 0.42 -0.75 4.49 4.15 1k5wA13 SER 391 HB2 0.11 -0.06 0.06 -0.04 3.95 4.02 1k5wA13 SER 391 HB3 0.11 0.19 0.17 -0.04 3.93 4.37 1k5wA13 ASP 392 H 0.10 0.57 -0.20 -0.55 8.40 8.32 1k5wA13 ASP 392 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 1k5wA13 ASP 392 HB2 0.11 0.19 0.14 -0.04 2.71 3.11 1k5wA13 ASP 392 HB3 0.15 0.01 0.04 -0.04 2.70 2.86 1k5wA13 MET 393 H -0.04 0.54 -0.28 -0.55 8.47 8.14 1k5wA13 MET 393 HA -0.02 0.12 0.41 -0.75 4.52 4.27 1k5wA13 MET 393 HB2 -0.17 -0.04 0.04 -0.04 2.15 1.94 1k5wA13 MET 393 HB3 -0.48 0.21 0.18 -0.04 2.03 1.91 1k5wA13 MET 393 HG2 -0.18 0.04 -0.31 -0.04 2.63 2.14 1k5wA13 MET 393 HG3 -0.08 -0.07 -0.14 -0.04 2.56 2.23 1k5wA13 MET 393 HE3 -1.96 0.02 0.01 -0.04 2.10 0.13 1k5wA13 LEU 394 H -0.32 0.51 -0.03 -0.55 8.37 7.97 1k5wA13 LEU 394 HA -0.10 -0.04 0.26 -0.75 4.35 3.73 1k5wA13 LEU 394 HB2 -0.20 0.09 0.12 -0.04 1.64 1.61 1k5wA13 LEU 394 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1k5wA13 LEU 394 HG -0.66 -0.06 -0.03 -0.04 1.64 0.85 1k5wA13 LEU 394 HD13 -0.46 0.03 -0.12 -0.04 0.93 0.34 1k5wA13 LEU 394 HD23 -0.22 -0.03 -0.10 -0.04 0.89 0.49 1k5wA13 ALA 395 H -0.04 0.36 -0.63 -0.55 8.40 7.55 1k5wA13 ALA 395 HA 0.02 -0.03 0.44 -0.75 4.34 4.01 1k5wA13 ALA 395 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1k5wA13 ASN 396 H -0.00 0.39 -0.41 -0.55 8.53 7.97 1k5wA13 ASN 396 HA 0.01 0.09 0.94 -0.75 4.76 5.05 1k5wA13 ASN 396 HB2 0.02 0.13 0.30 -0.04 2.88 3.29 1k5wA13 ASN 396 HB3 0.01 -0.21 0.27 -0.04 2.79 2.82 1k5wA13 ASN 396 HD21 0.02 0.53 0.06 -0.04 7.03 7.60 1k5wA13 ASN 396 HD22 0.02 -0.13 -0.06 -0.04 7.74 7.53 1k5wA13 PRO 397 HA 0.07 0.18 0.44 -0.51 4.44 4.62 1k5wA13 PRO 397 HB2 -0.03 -0.16 0.30 -0.04 2.28 2.35 1k5wA13 PRO 397 HB3 0.08 0.00 0.15 -0.04 2.02 2.21 1k5wA13 PRO 397 HG2 -0.02 -0.07 0.02 -0.04 2.03 1.93 1k5wA13 PRO 397 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 1k5wA13 PRO 397 HD2 0.01 0.11 0.08 -0.04 3.68 3.84 1k5wA13 PRO 397 HD3 0.03 0.39 -0.48 -0.04 3.65 3.54 1k5wA13 ARG 398 H 0.00 0.56 -0.64 -0.55 8.46 7.83 1k5wA13 ARG 398 HA -0.03 0.04 0.56 -0.75 4.34 4.16 1k5wA13 ARG 398 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.75 1k5wA13 ARG 398 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1k5wA13 ARG 398 HG2 -0.02 -0.10 -1.01 -0.04 1.67 0.49 1k5wA13 ARG 398 HG3 -0.02 -0.05 -0.12 -0.04 1.67 1.44 1k5wA13 ARG 398 HD2 -0.05 0.08 0.31 -0.04 3.22 3.51 1k5wA13 ARG 398 HD3 -0.05 -0.08 0.05 -0.04 3.22 3.10 1k5wA13 ARG 399 H 0.00 0.04 0.10 -0.55 8.46 8.05 1k5wA13 ARG 399 HA 0.01 0.14 0.79 -0.75 4.34 4.52 1k5wA13 ARG 399 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 1k5wA13 ARG 399 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 1k5wA13 ARG 399 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1k5wA13 ARG 399 HG3 0.02 0.27 -0.01 -0.04 1.67 1.90 1k5wA13 ARG 399 HD2 0.01 0.00 0.08 -0.04 3.22 3.27 1k5wA13 ARG 399 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 1k5wA13 PRO 400 HA 0.05 0.28 0.74 -0.51 4.44 5.01 1k5wA13 PRO 400 HB2 0.06 -0.08 -0.09 -0.04 2.28 2.13 1k5wA13 PRO 400 HB3 0.05 -0.00 -0.02 -0.04 2.02 2.01 1k5wA13 PRO 400 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1k5wA13 PRO 400 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1k5wA13 PRO 400 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 1k5wA13 PRO 400 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 1k5wA13 ILE 401 H 0.12 0.84 0.46 -0.55 8.25 9.13 1k5wA13 ILE 401 HA 0.06 0.16 0.97 -0.75 4.18 4.62 1k5wA13 ILE 401 HB 0.35 -0.09 0.14 -0.04 1.89 2.25 1k5wA13 ILE 401 HG12 0.07 0.09 -0.58 -0.04 1.49 1.03 1k5wA13 ILE 401 HG13 0.08 -0.04 -0.24 -0.04 1.21 0.97 1k5wA13 ILE 401 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1k5wA13 ILE 401 HD13 0.06 0.01 -0.12 -0.04 0.88 0.80 1k5wA13 ALA 402 H -0.01 0.24 0.15 -0.55 8.40 8.22 1k5wA13 ALA 402 HA -0.00 0.26 1.00 -0.75 4.34 4.85 1k5wA13 ALA 402 HB3 -0.07 -0.00 -0.07 -0.04 1.41 1.22 1k5wA13 GLN 403 H -0.29 0.42 0.20 -0.55 8.47 8.26 1k5wA13 GLN 403 HA -0.27 0.07 0.49 -0.75 4.36 3.89 1k5wA13 GLN 403 HB2 -0.66 0.04 -0.47 -0.04 2.15 1.02 1k5wA13 GLN 403 HB3 -0.59 -0.00 -0.17 -0.04 2.02 1.22 1k5wA13 GLN 403 HG2 -0.17 -0.09 0.17 -0.04 2.40 2.28 1k5wA13 GLN 403 HG3 -0.23 0.05 0.04 -0.04 2.39 2.20 1k5wA13 GLN 403 HE21 -0.18 0.02 -0.03 -0.04 6.97 6.74 1k5wA13 GLN 403 HE22 -0.15 -0.06 0.00 -0.04 7.69 7.43 1k5wA13 TRP 404 H -0.04 0.16 0.11 -0.55 7.97 7.65 1k5wA13 TRP 404 HA -0.16 0.05 0.54 -0.75 4.62 4.30 1k5wA13 TRP 404 HB2 -0.12 -0.00 0.12 -0.04 3.23 3.19 1k5wA13 TRP 404 HB3 -0.09 0.01 -0.14 -0.04 3.23 2.97 1k5wA13 TRP 404 HD1 -0.06 0.01 -0.03 -0.04 7.22 7.10 1k5wA13 TRP 404 HE1 -0.00 0.03 -0.08 -0.04 10.20 10.11 1k5wA13 TRP 404 HE3 -0.02 -0.03 -0.52 -0.04 7.59 6.98 1k5wA13 TRP 404 HZ2 0.03 0.02 -0.11 -0.04 7.44 7.34 1k5wA13 TRP 404 HZ3 0.02 0.20 -0.07 -0.04 7.13 7.25 1k5wA13 TRP 404 HH2 0.00 0.05 -0.30 -0.04 7.19 6.90 1k5wA13 HIS 405 H 0.09 0.59 0.23 -0.55 8.41 8.77 1k5wA13 HIS 405 HA 0.01 0.10 0.91 -0.75 4.63 4.89 1k5wA13 HIS 405 HB2 -0.26 0.21 0.24 -0.04 3.26 3.42 1k5wA13 HIS 405 HB3 0.18 -0.06 -0.04 -0.04 3.20 3.23 1k5wA13 HIS 405 HD2 -1.35 0.12 0.01 -0.04 6.97 5.71 1k5wA13 HIS 405 HE1 0.15 -0.04 -0.04 -0.04 7.75 7.78 1k5wA13 THR 406 H 0.08 0.16 0.13 -0.55 8.28 8.10 1k5wA13 THR 406 HA 0.11 0.07 0.72 -0.75 4.39 4.53 1k5wA13 THR 406 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 1k5wA13 THR 406 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 1k5wA13 LEU 407 H 0.12 0.37 0.29 -0.55 8.37 8.59 1k5wA13 LEU 407 HA 0.12 -0.02 0.24 -0.75 4.35 3.94 1k5wA13 LEU 407 HB2 0.08 0.06 -0.19 -0.04 1.64 1.54 1k5wA13 LEU 407 HB3 0.07 -0.10 -0.14 -0.04 1.64 1.43 1k5wA13 LEU 407 HG 0.15 -0.05 -0.23 -0.04 1.64 1.48 1k5wA13 LEU 407 HD13 0.09 0.03 -0.27 -0.04 0.93 0.73 1k5wA13 LEU 407 HD23 0.15 -0.02 -0.20 -0.04 0.89 0.78 1k5wA13 GLN 408 H 0.10 0.31 0.20 -0.55 8.47 8.53 1k5wA13 GLN 408 HA 0.06 0.19 0.95 -0.75 4.36 4.80 1k5wA13 GLN 408 HB2 0.12 0.11 0.17 -0.04 2.15 2.51 1k5wA13 GLN 408 HB3 0.09 -0.03 0.09 -0.04 2.02 2.14 1k5wA13 GLN 408 HG2 0.06 -0.06 0.11 -0.04 2.40 2.46 1k5wA13 GLN 408 HG3 0.06 0.09 -0.10 -0.04 2.39 2.40 1k5wA13 GLN 408 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 1k5wA13 GLN 408 HE22 0.03 -0.03 0.06 -0.04 7.69 7.71 1k5wA13 VAL 409 H 0.04 0.16 0.18 -0.55 8.24 8.07 1k5wA13 VAL 409 HA 0.02 0.13 0.47 -0.75 4.13 3.99 1k5wA13 VAL 409 HB 0.01 -0.15 0.19 -0.04 2.12 2.14 1k5wA13 VAL 409 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1k5wA13 VAL 409 HG23 0.02 0.05 0.13 -0.04 0.95 1.11 1k5wA13 GLU 410 H 0.01 0.24 0.20 -0.55 8.60 8.50 1k5wA13 GLU 410 HA -0.00 0.12 0.31 -0.75 4.29 3.96 1k5wA13 GLU 410 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1k5wA13 GLU 410 HB3 -0.03 0.06 -0.07 -0.04 1.99 1.91 1k5wA13 GLU 410 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 1k5wA13 GLU 410 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.20 1k5wA13 GLU 411 H -0.01 0.06 -0.28 -0.55 8.60 7.83 1k5wA13 GLU 411 HA -0.04 0.13 0.38 -0.75 4.29 4.01 1k5wA13 GLU 411 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1k5wA13 GLU 411 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1k5wA13 GLU 411 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1k5wA13 GLU 411 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 1k5wA13 GLU 412 H -0.01 0.05 -0.15 -0.55 8.60 7.94 1k5wA13 GLU 412 HA -0.03 0.10 0.39 -0.75 4.29 4.00 1k5wA13 GLU 412 HB2 0.03 0.06 0.09 -0.04 2.09 2.22 1k5wA13 GLU 412 HB3 0.01 0.05 0.07 -0.04 1.99 2.09 1k5wA13 GLU 412 HG2 -0.00 -0.12 0.10 -0.04 2.34 2.27 1k5wA13 GLU 412 HG3 0.02 -0.05 0.11 -0.04 2.34 2.38 1k5wA13 VAL 413 H -0.01 0.62 -0.26 -0.55 8.24 8.04 1k5wA13 VAL 413 HA -0.11 0.03 0.33 -0.75 4.13 3.62 1k5wA13 VAL 413 HB -0.03 0.09 0.06 -0.04 2.12 2.20 1k5wA13 VAL 413 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.61 1k5wA13 VAL 413 HG23 0.12 -0.01 -0.24 -0.04 0.95 0.78 1k5wA13 ASP 414 H -0.10 0.67 -0.12 -0.55 8.40 8.31 1k5wA13 ASP 414 HA -0.17 0.00 0.37 -0.75 4.63 4.07 1k5wA13 ASP 414 HB2 -0.10 -0.01 0.08 -0.04 2.71 2.65 1k5wA13 ASP 414 HB3 -0.08 0.08 0.09 -0.04 2.70 2.74 1k5wA13 ALA 415 H -0.10 0.39 -0.38 -0.55 8.40 7.76 1k5wA13 ALA 415 HA -0.08 0.02 0.47 -0.75 4.34 3.98 1k5wA13 ALA 415 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1k5wA13 MET 416 H -0.18 0.47 -0.15 -0.55 8.47 8.06 1k5wA13 MET 416 HA -0.11 0.05 0.51 -0.75 4.52 4.22 1k5wA13 MET 416 HB2 -0.47 0.05 0.18 -0.04 2.15 1.86 1k5wA13 MET 416 HB3 -0.18 0.05 0.06 -0.04 2.03 1.92 1k5wA13 MET 416 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.58 1k5wA13 MET 416 HG3 -0.04 0.17 0.04 -0.04 2.56 2.68 1k5wA13 MET 416 HE3 0.19 -0.02 -0.19 -0.04 2.10 2.05 1k5wA13 LEU 417 H -0.35 0.33 -0.19 -0.55 8.37 7.61 1k5wA13 LEU 417 HA -0.27 0.11 0.37 -0.75 4.35 3.80 1k5wA13 LEU 417 HB2 -0.25 0.06 0.05 -0.04 1.64 1.46 1k5wA13 LEU 417 HB3 -0.20 -0.14 -0.08 -0.04 1.64 1.18 1k5wA13 LEU 417 HG -0.80 0.07 -0.08 -0.04 1.64 0.79 1k5wA13 LEU 417 HD13 -0.26 -0.05 -0.19 -0.04 0.93 0.39 1k5wA13 LEU 417 HD23 -0.21 -0.02 -0.16 -0.04 0.89 0.45 1k5wA13 ALA 418 H -0.15 0.20 -0.47 -0.55 8.40 7.44 1k5wA13 ALA 418 HA -0.08 -0.02 0.47 -0.75 4.34 3.96 1k5wA13 ALA 418 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 1k5wA13 VAL 419 H -0.06 0.10 0.08 -0.55 8.24 7.81 1k5wA13 VAL 419 HA -0.06 0.24 0.48 -0.75 4.13 4.03 1k5wA13 VAL 419 HB -0.04 -0.03 0.10 -0.04 2.12 2.12 1k5wA13 VAL 419 HG13 -0.04 -0.01 0.04 -0.04 0.97 0.91 1k5wA13 VAL 419 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86