============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 5 0.900 44.539 -0.001 17.734 -99.200 -91.000 TYR 12 0.840 50.308 2.696 18.023 -99.200 -91.000 PHE 19 1.000 46.409 9.235 10.844 -99.200 -91.000 HIS 26 0.900 35.143 22.377 4.709 -99.200 -91.000 HIS 28 0.900 29.569 19.393 5.312 -99.200 -91.000 TRP 30 1.040 28.631 27.079 11.085 -99.200 -91.000 TRP6 30 1.020 30.668 26.949 12.261 -99.200 -91.000 TYR 31 0.840 31.308 29.209 5.121 -99.200 -91.000 HIS 34 0.900 32.384 27.189 -0.626 -99.200 -91.000 PHE 38 1.000 35.057 17.010 3.235 -99.200 -91.000 HIS 44 0.900 47.437 23.180 -0.866 -99.200 -91.000 TRP 59 1.040 25.500 27.376 14.315 -99.200 -91.000 TRP6 59 1.020 27.057 26.833 16.005 -99.200 -91.000 HIS 86 0.900 32.243 24.489 16.352 -99.200 -91.000 TYR 91 0.840 25.845 23.236 29.342 -99.200 -91.000 TYR 106 0.840 24.399 14.881 14.954 -99.200 -91.000 TRP 107 1.040 28.626 12.333 18.548 -99.200 -91.000 TRP6 107 1.020 29.563 12.805 16.442 -99.200 -91.000 TYR 120 0.840 38.135 3.578 5.955 -99.200 -91.000 TYR 130 0.840 31.546 21.136 30.331 -99.200 -91.000 TRP 140 1.040 36.290 18.210 30.447 -99.200 -91.000 TRP6 140 1.020 37.974 16.676 31.045 -99.200 -91.000 PHE 156 1.000 28.156 5.352 18.139 -99.200 -91.000 HIS 158 0.900 32.908 4.671 15.206 -99.200 -91.000 TRP 167 1.040 34.886 30.002 26.495 -99.200 -91.000 TRP6 167 1.020 32.977 30.329 25.150 -99.200 -91.000 TRP 171 1.040 41.152 29.803 31.233 -99.200 -91.000 TRP6 171 1.020 40.712 30.258 33.509 -99.200 -91.000 TYR 183 0.840 43.204 6.094 28.239 -99.200 -91.000 PHE 193 1.000 41.915 12.519 27.839 -99.200 -91.000 HIS 196 0.900 39.725 22.971 20.455 -99.200 -91.000 TYR 198 0.840 42.226 28.932 18.896 -99.200 -91.000 TYR 201 0.840 47.644 26.532 25.980 -99.200 -91.000 TYR 210 0.840 47.386 21.055 28.434 -99.200 -91.000 HIS 213 0.900 50.000 16.428 33.222 -99.200 -91.000 PHE 214 1.000 47.006 15.933 28.485 -99.200 -91.000 PHE 226 1.000 48.265 24.664 15.143 -99.200 -91.000 HIS 228 0.900 47.747 33.757 12.305 -99.200 -91.000 HIS 230 0.900 51.178 39.184 12.836 -99.200 -91.000 TYR 251 0.840 50.528 20.301 13.025 -99.200 -91.000 TRP 254 1.040 39.002 27.776 13.360 -99.200 -91.000 TRP6 254 1.020 37.248 26.201 13.593 -99.200 -91.000 TRP 256 1.040 39.729 24.743 2.884 -99.200 -91.000 TRP6 256 1.020 41.934 24.393 2.121 -99.200 -91.000 TYR 265 0.840 42.607 36.364 13.677 -99.200 -91.000 TYR 270 0.840 43.527 35.265 1.243 -99.200 -91.000 PHE 272 1.000 34.979 27.861 2.587 -99.200 -91.000 TRP 280 1.040 46.101 30.057 9.803 -99.200 -91.000 TRP6 280 1.020 47.566 28.893 11.237 -99.200 -91.000 PHE 285 1.000 47.457 22.882 4.385 -99.200 -91.000 TYR 286 0.840 52.612 24.027 0.785 -99.200 -91.000 PHE 301 1.000 42.144 6.674 3.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqcA1 ALA 1 HA -0.07 -0.05 0.21 -0.75 4.34 3.68 1bqcA1 ALA 1 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 1bqcA1 THR 2 H -0.09 0.08 0.10 -0.55 8.28 7.83 1bqcA1 THR 2 HA -0.10 0.20 0.72 -0.75 4.39 4.46 1bqcA1 THR 2 HB -0.06 0.08 -0.02 -0.04 4.32 4.27 1bqcA1 THR 2 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.14 1bqcA1 GLY 3 H -0.06 0.28 -0.08 -0.55 8.43 8.02 1bqcA1 GLY 3 HA2 -0.08 0.11 0.71 -0.51 4.01 4.23 1bqcA1 GLY 3 HA3 -0.12 -0.12 -0.10 -0.51 4.01 3.16 1bqcA1 LEU 4 H -0.08 0.54 0.27 -0.55 8.37 8.56 1bqcA1 LEU 4 HA 0.01 0.19 0.65 -0.75 4.35 4.45 1bqcA1 LEU 4 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 1bqcA1 LEU 4 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.56 1bqcA1 LEU 4 HG -0.17 -0.07 0.11 -0.04 1.64 1.46 1bqcA1 LEU 4 HD13 -0.11 0.02 -0.26 -0.04 0.93 0.54 1bqcA1 LEU 4 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.53 1bqcA1 HIS 5 H -0.10 0.66 0.41 -0.55 8.41 8.83 1bqcA1 HIS 5 HA 0.04 0.06 0.71 -0.75 4.63 4.69 1bqcA1 HIS 5 HB2 0.03 0.00 0.04 -0.04 3.26 3.29 1bqcA1 HIS 5 HB3 -0.00 0.05 -0.37 -0.04 3.20 2.84 1bqcA1 HIS 5 HD2 0.02 0.09 -0.31 -0.04 6.97 6.73 1bqcA1 HIS 5 HE1 0.02 0.13 -0.29 -0.04 7.75 7.57 1bqcA1 VAL 6 H 0.17 0.20 0.10 -0.55 8.24 8.17 1bqcA1 VAL 6 HA 0.11 0.35 1.10 -0.75 4.13 4.94 1bqcA1 VAL 6 HB 0.19 0.22 0.16 -0.04 2.12 2.65 1bqcA1 VAL 6 HG13 0.21 -0.00 -0.13 -0.04 0.97 1.00 1bqcA1 VAL 6 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.78 1bqcA1 LYS 7 H 0.25 0.66 0.28 -0.55 8.42 9.07 1bqcA1 LYS 7 HA 0.12 0.10 0.60 -0.75 4.32 4.39 1bqcA1 LYS 7 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1bqcA1 LYS 7 HB3 0.10 0.09 -0.16 -0.04 1.79 1.77 1bqcA1 LYS 7 HG2 -0.49 0.00 -0.08 -0.04 1.46 0.85 1bqcA1 LYS 7 HG3 -0.22 0.00 -0.17 -0.04 1.46 1.03 1bqcA1 LYS 7 HD2 -0.16 -0.02 -0.05 -0.04 1.69 1.42 1bqcA1 LYS 7 HD3 -0.09 0.02 -0.11 -0.04 1.68 1.46 1bqcA1 LYS 7 HE2 -1.50 0.01 -0.11 -0.04 2.99 1.35 1bqcA1 LYS 7 HE3 -0.67 -0.01 -0.07 -0.04 2.99 2.20 1bqcA1 ASN 8 H 0.08 0.18 0.15 -0.55 8.53 8.39 1bqcA1 ASN 8 HA 0.04 0.05 0.38 -0.75 4.76 4.48 1bqcA1 ASN 8 HB2 0.10 0.12 -0.11 -0.04 2.88 2.95 1bqcA1 ASN 8 HB3 0.05 0.03 0.18 -0.04 2.79 3.01 1bqcA1 ASN 8 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.92 1bqcA1 ASN 8 HD22 0.01 0.05 -0.08 -0.04 7.74 7.67 1bqcA1 GLY 9 H 0.06 0.02 -0.25 -0.55 8.43 7.73 1bqcA1 GLY 9 HA2 -0.01 0.07 0.24 -0.51 4.01 3.81 1bqcA1 GLY 9 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1bqcA1 ARG 10 H 0.15 0.46 -0.27 -0.55 8.46 8.25 1bqcA1 ARG 10 HA -0.01 0.13 0.86 -0.75 4.34 4.57 1bqcA1 ARG 10 HB2 0.15 0.06 0.01 -0.04 1.90 2.08 1bqcA1 ARG 10 HB3 -0.24 -0.03 0.09 -0.04 1.80 1.58 1bqcA1 ARG 10 HG2 -0.02 0.05 0.07 -0.04 1.67 1.73 1bqcA1 ARG 10 HG3 0.04 0.07 -0.40 -0.04 1.67 1.34 1bqcA1 ARG 10 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.21 1bqcA1 ARG 10 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1bqcA1 LEU 11 H -0.16 0.21 0.20 -0.55 8.37 8.08 1bqcA1 LEU 11 HA -0.03 0.22 0.85 -0.75 4.35 4.63 1bqcA1 LEU 11 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 1bqcA1 LEU 11 HB3 -0.05 0.18 0.24 -0.04 1.64 1.97 1bqcA1 LEU 11 HG 0.06 -0.02 -0.19 -0.04 1.64 1.45 1bqcA1 LEU 11 HD13 0.02 0.03 -0.13 -0.04 0.93 0.82 1bqcA1 LEU 11 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.87 1bqcA1 TYR 12 H -0.11 0.83 0.43 -0.55 8.29 8.89 1bqcA1 TYR 12 HA -0.05 0.14 0.99 -0.75 4.56 4.88 1bqcA1 TYR 12 HB2 -0.74 0.02 -0.09 -0.04 3.06 2.21 1bqcA1 TYR 12 HB3 -0.16 0.05 -0.20 -0.04 2.98 2.63 1bqcA1 TYR 12 HD2 -0.09 0.02 -0.46 -0.04 7.15 6.58 1bqcA1 TYR 12 HE2 -0.01 0.12 -0.05 -0.04 6.85 6.88 1bqcA1 GLU 13 H 0.06 0.72 0.19 -0.55 8.60 9.02 1bqcA1 GLU 13 HA -0.05 0.10 0.67 -0.75 4.29 4.26 1bqcA1 GLU 13 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1bqcA1 GLU 13 HB3 -0.10 -0.08 0.11 -0.04 1.99 1.88 1bqcA1 GLU 13 HG2 -0.26 0.06 0.01 -0.04 2.34 2.11 1bqcA1 GLU 13 HG3 -0.05 0.18 -0.02 -0.04 2.34 2.41 1bqcA1 ALA 14 H -0.02 0.09 0.02 -0.55 8.40 7.94 1bqcA1 ALA 14 HA 0.13 0.21 0.22 -0.75 4.34 4.15 1bqcA1 ALA 14 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.39 1bqcA1 ASN 15 H 0.00 -0.02 -0.32 -0.55 8.53 7.64 1bqcA1 ASN 15 HA 0.00 0.16 0.49 -0.75 4.76 4.66 1bqcA1 ASN 15 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 1bqcA1 ASN 15 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 1bqcA1 ASN 15 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1bqcA1 ASN 15 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 1bqcA1 GLY 16 H 0.13 0.59 -0.49 -0.55 8.43 8.12 1bqcA1 GLY 16 HA2 0.06 0.06 0.20 -0.51 4.01 3.81 1bqcA1 GLY 16 HA3 0.04 0.13 0.58 -0.51 4.01 4.25 1bqcA1 GLN 17 H 0.09 -0.06 -0.28 -0.55 8.47 7.68 1bqcA1 GLN 17 HA 0.13 0.16 0.64 -0.75 4.36 4.53 1bqcA1 GLN 17 HB2 0.05 -0.18 0.07 -0.04 2.15 2.05 1bqcA1 GLN 17 HB3 0.07 0.16 -0.01 -0.04 2.02 2.20 1bqcA1 GLN 17 HG2 0.05 0.01 -0.14 -0.04 2.40 2.27 1bqcA1 GLN 17 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.34 1bqcA1 GLN 17 HE21 0.04 0.00 -0.03 -0.04 6.97 6.94 1bqcA1 GLN 17 HE22 0.04 0.03 -0.13 -0.04 7.69 7.59 1bqcA1 GLU 18 H 0.11 0.13 0.19 -0.55 8.60 8.49 1bqcA1 GLU 18 HA -0.56 0.17 0.58 -0.75 4.29 3.72 1bqcA1 GLU 18 HB2 -0.19 -0.00 0.12 -0.04 2.09 1.98 1bqcA1 GLU 18 HB3 -0.09 -0.05 0.07 -0.04 1.99 1.88 1bqcA1 GLU 18 HG2 -0.24 -0.03 -0.24 -0.04 2.34 1.79 1bqcA1 GLU 18 HG3 -0.66 0.14 0.09 -0.04 2.34 1.87 1bqcA1 PHE 19 H -0.13 0.77 0.28 -0.55 8.34 8.70 1bqcA1 PHE 19 HA -0.08 0.16 0.86 -0.75 4.62 4.80 1bqcA1 PHE 19 HB2 -0.08 -0.05 -0.12 -0.04 3.15 2.85 1bqcA1 PHE 19 HB3 -0.10 -0.04 -0.05 -0.04 3.06 2.83 1bqcA1 PHE 19 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 1bqcA1 PHE 19 HE2 0.02 0.03 -0.11 -0.04 7.38 7.28 1bqcA1 PHE 19 HZ 0.04 0.12 -0.10 -0.04 7.32 7.34 1bqcA1 ILE 20 H -0.43 0.26 0.04 -0.55 8.25 7.57 1bqcA1 ILE 20 HA -0.29 0.10 0.78 -0.75 4.18 4.02 1bqcA1 ILE 20 HB -0.24 0.02 0.06 -0.04 1.89 1.69 1bqcA1 ILE 20 HG12 -0.15 0.14 -0.15 -0.04 1.49 1.29 1bqcA1 ILE 20 HG13 -0.17 -0.12 -0.36 -0.04 1.21 0.52 1bqcA1 ILE 20 HG23 -0.20 0.01 -0.39 -0.04 0.93 0.30 1bqcA1 ILE 20 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.70 1bqcA1 ILE 21 H -0.32 0.10 0.02 -0.55 8.25 7.51 1bqcA1 ILE 21 HA -0.54 0.04 0.22 -0.75 4.18 3.14 1bqcA1 ILE 21 HB -0.11 -0.09 0.04 -0.04 1.89 1.69 1bqcA1 ILE 21 HG12 0.16 0.02 -0.17 -0.04 1.49 1.45 1bqcA1 ILE 21 HG13 -0.14 0.04 -0.16 -0.04 1.21 0.91 1bqcA1 ILE 21 HG23 -0.02 0.02 -0.33 -0.04 0.93 0.57 1bqcA1 ILE 21 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 1bqcA1 ARG 22 H -0.23 0.11 0.07 -0.55 8.46 7.86 1bqcA1 ARG 22 HA -0.53 0.22 0.81 -0.75 4.34 4.09 1bqcA1 ARG 22 HB2 -0.21 -0.04 0.26 -0.04 1.90 1.87 1bqcA1 ARG 22 HB3 -0.29 -0.01 0.15 -0.04 1.80 1.61 1bqcA1 ARG 22 HG2 -0.40 0.10 -0.52 -0.04 1.67 0.80 1bqcA1 ARG 22 HG3 -0.26 0.02 -0.16 -0.04 1.67 1.23 1bqcA1 ARG 22 HD2 -0.52 -0.01 -0.06 -0.04 3.22 2.59 1bqcA1 ARG 22 HD3 -1.43 -0.03 0.13 -0.04 3.22 1.84 1bqcA1 GLY 23 H -0.06 0.53 0.26 -0.55 8.43 8.62 1bqcA1 GLY 23 HA2 -0.05 0.12 0.75 -0.51 4.01 4.32 1bqcA1 GLY 23 HA3 -0.01 0.17 0.47 -0.51 4.01 4.14 1bqcA1 VAL 24 H -0.01 0.41 0.34 -0.55 8.24 8.42 1bqcA1 VAL 24 HA -0.01 0.20 0.87 -0.75 4.13 4.43 1bqcA1 VAL 24 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1bqcA1 VAL 24 HG13 -0.15 0.00 -0.23 -0.04 0.97 0.55 1bqcA1 VAL 24 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1bqcA1 SER 25 H -0.03 0.55 0.33 -0.55 8.46 8.77 1bqcA1 SER 25 HA 0.02 0.28 1.08 -0.75 4.49 5.12 1bqcA1 SER 25 HB2 -0.27 -0.06 0.19 -0.04 3.95 3.77 1bqcA1 SER 25 HB3 -0.21 -0.07 -0.05 -0.04 3.93 3.56 1bqcA1 HIS 26 H -0.02 0.77 0.41 -0.55 8.41 9.03 1bqcA1 HIS 26 HA -0.05 0.08 0.87 -0.75 4.63 4.78 1bqcA1 HIS 26 HB2 -0.31 0.07 -0.10 -0.04 3.26 2.88 1bqcA1 HIS 26 HB3 -0.27 0.05 0.08 -0.04 3.20 3.01 1bqcA1 HIS 26 HD2 -0.33 -0.00 -0.11 -0.04 6.97 6.47 1bqcA1 HIS 26 HE1 0.27 0.02 -0.07 -0.04 7.75 7.92 1bqcA1 PRO 27 HA -0.35 0.04 0.52 -0.51 4.44 4.14 1bqcA1 PRO 27 HB2 0.54 -0.03 0.15 -0.04 2.28 2.90 1bqcA1 PRO 27 HB3 0.24 0.04 0.05 -0.04 2.02 2.31 1bqcA1 PRO 27 HG2 0.38 0.03 -0.00 -0.04 2.03 2.40 1bqcA1 PRO 27 HG3 0.24 0.29 0.07 -0.04 2.03 2.59 1bqcA1 PRO 27 HD2 0.27 0.11 0.17 -0.04 3.68 4.19 1bqcA1 PRO 27 HD3 -0.09 0.11 0.19 -0.04 3.65 3.82 1bqcA1 HIS 28 H -0.27 0.43 0.06 -0.55 8.41 8.09 1bqcA1 HIS 28 HA -0.19 0.10 0.09 -0.75 4.63 3.88 1bqcA1 HIS 28 HB2 0.05 -0.00 0.04 -0.04 3.26 3.32 1bqcA1 HIS 28 HB3 -0.08 0.18 0.13 -0.04 3.20 3.39 1bqcA1 HIS 28 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.79 1bqcA1 HIS 28 HE1 0.11 0.06 -0.02 -0.04 7.75 7.85 1bqcA1 ASN 29 H -0.44 0.33 -0.06 -0.55 8.53 7.81 1bqcA1 ASN 29 HA -0.32 0.07 0.27 -0.75 4.76 4.03 1bqcA1 ASN 29 HB2 -0.39 -0.03 -0.09 -0.04 2.88 2.32 1bqcA1 ASN 29 HB3 -1.25 -0.07 -0.13 -0.04 2.79 1.30 1bqcA1 ASN 29 HD21 0.01 0.48 0.09 -0.04 7.03 7.57 1bqcA1 ASN 29 HD22 -0.10 -0.11 0.06 -0.04 7.74 7.55 1bqcA1 TRP 30 H -0.56 0.14 -0.30 -0.55 7.97 6.71 1bqcA1 TRP 30 HA -0.30 0.12 0.65 -0.75 4.62 4.34 1bqcA1 TRP 30 HB2 -0.24 0.06 0.01 -0.04 3.23 3.02 1bqcA1 TRP 30 HB3 -0.46 0.00 0.09 -0.04 3.23 2.83 1bqcA1 TRP 30 HD1 -0.41 0.08 -0.14 -0.04 7.22 6.70 1bqcA1 TRP 30 HE1 -2.59 -0.04 -0.12 -0.04 10.20 7.41 1bqcA1 TRP 30 HE3 -0.01 0.08 -0.01 -0.04 7.59 7.61 1bqcA1 TRP 30 HZ2 -1.81 -0.02 -0.10 -0.04 7.44 5.48 1bqcA1 TRP 30 HZ3 0.14 0.00 -0.06 -0.04 7.13 7.18 1bqcA1 TRP 30 HH2 -0.94 0.00 -0.06 -0.04 7.19 6.15 1bqcA1 TYR 31 H -0.06 0.36 -0.32 -0.55 8.29 7.71 1bqcA1 TYR 31 HA -0.07 0.14 0.75 -0.75 4.56 4.63 1bqcA1 TYR 31 HB2 -0.10 0.04 0.02 -0.04 3.06 2.97 1bqcA1 TYR 31 HB3 -0.22 -0.11 0.09 -0.04 2.98 2.70 1bqcA1 TYR 31 HD2 0.16 0.02 -0.04 -0.04 7.15 7.25 1bqcA1 TYR 31 HE2 0.26 0.02 -0.01 -0.04 6.85 7.08 1bqcA1 PRO 32 HA -0.31 0.10 0.34 -0.51 4.44 4.06 1bqcA1 PRO 32 HB2 -0.09 -0.00 -0.01 -0.04 2.28 2.14 1bqcA1 PRO 32 HB3 -0.23 0.06 0.08 -0.04 2.02 1.89 1bqcA1 PRO 32 HG2 -0.09 -0.03 0.01 -0.04 2.03 1.88 1bqcA1 PRO 32 HG3 -0.09 0.06 0.02 -0.04 2.03 1.98 1bqcA1 PRO 32 HD2 -0.13 0.15 -0.15 -0.04 3.68 3.51 1bqcA1 PRO 32 HD3 -0.17 0.32 -0.22 -0.04 3.65 3.54 1bqcA1 GLN 33 H -0.15 0.11 -0.38 -0.55 8.47 7.50 1bqcA1 GLN 33 HA -0.07 0.15 0.55 -0.75 4.36 4.24 1bqcA1 GLN 33 HB2 -0.17 0.02 0.10 -0.04 2.15 2.06 1bqcA1 GLN 33 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 1bqcA1 GLN 33 HG2 -1.11 0.03 -0.29 -0.04 2.40 0.99 1bqcA1 GLN 33 HG3 -0.37 0.02 -0.05 -0.04 2.39 1.95 1bqcA1 GLN 33 HE21 0.06 0.05 0.02 -0.04 6.97 7.06 1bqcA1 GLN 33 HE22 -0.10 0.00 -0.03 -0.04 7.69 7.52 1bqcA1 HIS 34 H -0.02 0.52 -0.33 -0.55 8.41 8.03 1bqcA1 HIS 34 HA 0.01 0.19 0.75 -0.75 4.63 4.83 1bqcA1 HIS 34 HB2 -0.35 0.13 0.10 -0.04 3.26 3.10 1bqcA1 HIS 34 HB3 -0.14 -0.07 0.15 -0.04 3.20 3.10 1bqcA1 HIS 34 HD2 -1.03 -0.01 -0.06 -0.04 6.97 5.82 1bqcA1 HIS 34 HE1 0.02 0.05 -0.08 -0.04 7.75 7.70 1bqcA1 THR 35 H 0.15 0.34 -0.35 -0.55 8.28 7.87 1bqcA1 THR 35 HA 0.37 0.07 0.26 -0.75 4.39 4.34 1bqcA1 THR 35 HB 0.21 0.01 0.12 -0.04 4.32 4.61 1bqcA1 THR 35 HG23 0.32 0.05 -0.02 -0.04 1.22 1.52 1bqcA1 GLN 36 H 0.14 0.14 -0.39 -0.55 8.47 7.82 1bqcA1 GLN 36 HA 0.08 0.10 0.38 -0.75 4.36 4.17 1bqcA1 GLN 36 HB2 0.08 0.02 0.10 -0.04 2.15 2.30 1bqcA1 GLN 36 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 1bqcA1 GLN 36 HG2 0.17 0.02 -0.26 -0.04 2.40 2.28 1bqcA1 GLN 36 HG3 0.14 0.02 -0.01 -0.04 2.39 2.50 1bqcA1 GLN 36 HE21 0.46 -0.05 -0.00 -0.04 6.97 7.33 1bqcA1 GLN 36 HE22 0.19 0.27 0.05 -0.04 7.69 8.17 1bqcA1 ALA 37 H -0.02 0.47 -0.34 -0.55 8.40 7.97 1bqcA1 ALA 37 HA -0.19 0.01 0.34 -0.75 4.34 3.74 1bqcA1 ALA 37 HB3 -0.87 0.00 0.01 -0.04 1.41 0.51 1bqcA1 PHE 38 H -0.04 0.34 -0.30 -0.55 8.34 7.78 1bqcA1 PHE 38 HA -0.28 0.04 0.37 -0.75 4.62 3.99 1bqcA1 PHE 38 HB2 -0.12 0.05 0.07 -0.04 3.15 3.10 1bqcA1 PHE 38 HB3 -0.13 0.16 -0.13 -0.04 3.06 2.91 1bqcA1 PHE 38 HD2 -0.09 0.20 -0.01 -0.04 7.28 7.34 1bqcA1 PHE 38 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 1bqcA1 PHE 38 HZ -0.10 -0.07 -0.05 -0.04 7.32 7.05 1bqcA1 ALA 39 H 0.02 0.14 -0.11 -0.55 8.40 7.91 1bqcA1 ALA 39 HA -0.06 0.15 0.41 -0.75 4.34 4.09 1bqcA1 ALA 39 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1bqcA1 ASP 40 H -0.12 0.40 -0.21 -0.55 8.40 7.92 1bqcA1 ASP 40 HA -0.06 0.05 0.39 -0.75 4.63 4.26 1bqcA1 ASP 40 HB2 -0.12 0.03 0.08 -0.04 2.71 2.66 1bqcA1 ASP 40 HB3 0.33 -0.04 -0.03 -0.04 2.70 2.93 1bqcA1 ILE 41 H -0.57 0.63 -0.15 -0.55 8.25 7.61 1bqcA1 ILE 41 HA -0.55 -0.02 0.41 -0.75 4.18 3.26 1bqcA1 ILE 41 HB -0.49 0.15 0.13 -0.04 1.89 1.65 1bqcA1 ILE 41 HG12 -1.20 -0.07 -0.02 -0.04 1.49 0.15 1bqcA1 ILE 41 HG13 -2.09 0.01 0.02 -0.04 1.21 -0.89 1bqcA1 ILE 41 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1bqcA1 ILE 41 HD13 -0.86 -0.04 -0.14 -0.04 0.88 -0.20 1bqcA1 LYS 42 H -0.17 0.46 -0.17 -0.55 8.42 7.98 1bqcA1 LYS 42 HA -0.05 0.15 0.37 -0.75 4.32 4.03 1bqcA1 LYS 42 HB2 -0.09 0.03 0.07 -0.04 1.87 1.84 1bqcA1 LYS 42 HB3 -0.10 0.01 0.17 -0.04 1.79 1.83 1bqcA1 LYS 42 HG2 -0.10 0.05 0.03 -0.04 1.46 1.39 1bqcA1 LYS 42 HG3 -0.07 -0.11 -0.21 -0.04 1.46 1.03 1bqcA1 LYS 42 HD2 -0.04 0.01 0.08 -0.04 1.69 1.70 1bqcA1 LYS 42 HD3 -0.09 0.10 -0.02 -0.04 1.68 1.63 1bqcA1 LYS 42 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.78 1bqcA1 LYS 42 HE3 -0.04 -0.12 -0.01 -0.04 2.99 2.78 1bqcA1 SER 43 H -0.14 0.41 -0.26 -0.55 8.46 7.93 1bqcA1 SER 43 HA -0.11 0.04 0.32 -0.75 4.49 3.99 1bqcA1 SER 43 HB2 -0.18 -0.09 0.10 -0.04 3.95 3.74 1bqcA1 SER 43 HB3 -0.13 0.05 0.13 -0.04 3.93 3.93 1bqcA1 HIS 44 H -0.11 0.32 -0.44 -0.55 8.41 7.63 1bqcA1 HIS 44 HA -0.02 0.10 0.65 -0.75 4.63 4.61 1bqcA1 HIS 44 HB2 -0.73 0.06 0.10 -0.04 3.26 2.65 1bqcA1 HIS 44 HB3 -0.84 -0.10 0.15 -0.04 3.20 2.36 1bqcA1 HIS 44 HD2 -0.03 0.08 -0.03 -0.04 6.97 6.95 1bqcA1 HIS 44 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 1bqcA1 GLY 45 H 0.01 0.61 -0.27 -0.55 8.43 8.22 1bqcA1 GLY 45 HA2 0.03 0.05 0.28 -0.51 4.01 3.87 1bqcA1 GLY 45 HA3 0.07 0.09 0.61 -0.51 4.01 4.27 1bqcA1 ALA 46 H 0.15 0.18 -0.08 -0.55 8.40 8.10 1bqcA1 ALA 46 HA 0.03 0.13 0.51 -0.75 4.34 4.25 1bqcA1 ALA 46 HB3 0.08 -0.05 0.05 -0.04 1.41 1.45 1bqcA1 ASN 47 H 0.01 0.44 0.38 -0.55 8.53 8.81 1bqcA1 ASN 47 HA 0.10 0.32 0.97 -0.75 4.76 5.40 1bqcA1 ASN 47 HB2 0.34 -0.15 0.20 -0.04 2.88 3.24 1bqcA1 ASN 47 HB3 0.09 0.11 -0.21 -0.04 2.79 2.74 1bqcA1 ASN 47 HD21 -0.47 0.36 0.13 -0.04 7.03 7.01 1bqcA1 ASN 47 HD22 -0.09 0.41 0.14 -0.04 7.74 8.16 1bqcA1 THR 48 H 0.05 0.25 0.14 -0.55 8.28 8.17 1bqcA1 THR 48 HA 0.16 0.30 0.84 -0.75 4.39 4.93 1bqcA1 THR 48 HB 0.07 -0.11 -0.16 -0.04 4.32 4.08 1bqcA1 THR 48 HG23 0.14 -0.01 -0.30 -0.04 1.22 1.02 1bqcA1 VAL 49 H 0.11 0.67 0.26 -0.55 8.24 8.72 1bqcA1 VAL 49 HA 0.00 0.21 0.89 -0.75 4.13 4.48 1bqcA1 VAL 49 HB -0.08 0.05 -0.03 -0.04 2.12 2.02 1bqcA1 VAL 49 HG13 0.19 -0.00 -0.05 -0.04 0.97 1.08 1bqcA1 VAL 49 HG23 -0.19 -0.02 -0.16 -0.04 0.95 0.54 1bqcA1 ARG 50 H 0.05 0.62 0.27 -0.55 8.46 8.85 1bqcA1 ARG 50 HA 0.13 0.30 0.93 -0.75 4.34 4.96 1bqcA1 ARG 50 HB2 0.14 0.03 -0.05 -0.04 1.90 1.98 1bqcA1 ARG 50 HB3 0.14 -0.09 0.08 -0.04 1.80 1.89 1bqcA1 ARG 50 HG2 0.23 -0.14 -0.26 -0.04 1.67 1.47 1bqcA1 ARG 50 HG3 0.19 0.13 -0.10 -0.04 1.67 1.85 1bqcA1 ARG 50 HD2 0.20 0.03 -0.13 -0.04 3.22 3.28 1bqcA1 ARG 50 HD3 0.26 0.07 -0.09 -0.04 3.22 3.42 1bqcA1 VAL 51 H 0.15 0.77 0.28 -0.55 8.24 8.90 1bqcA1 VAL 51 HA 0.07 0.13 0.98 -0.75 4.13 4.56 1bqcA1 VAL 51 HB 0.16 -0.03 0.08 -0.04 2.12 2.29 1bqcA1 VAL 51 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.87 1bqcA1 VAL 51 HG23 0.24 0.05 -0.19 -0.04 0.95 1.00 1bqcA1 VAL 52 H -0.06 0.47 0.37 -0.55 8.24 8.46 1bqcA1 VAL 52 HA 0.03 0.12 0.56 -0.75 4.13 4.09 1bqcA1 VAL 52 HB -0.54 -0.23 0.24 -0.04 2.12 1.54 1bqcA1 VAL 52 HG13 -1.22 -0.00 -0.12 -0.04 0.97 -0.42 1bqcA1 VAL 52 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.84 1bqcA1 LEU 53 H 0.05 0.64 0.49 -0.55 8.37 9.01 1bqcA1 LEU 53 HA -0.04 0.16 0.93 -0.75 4.35 4.64 1bqcA1 LEU 53 HB2 0.06 0.06 -0.03 -0.04 1.64 1.68 1bqcA1 LEU 53 HB3 0.05 -0.02 0.11 -0.04 1.64 1.74 1bqcA1 LEU 53 HG 0.16 0.08 -0.11 -0.04 1.64 1.73 1bqcA1 LEU 53 HD13 0.22 0.02 -0.09 -0.04 0.93 1.04 1bqcA1 LEU 53 HD23 0.15 0.02 -0.10 -0.04 0.89 0.92 1bqcA1 SER 54 H -0.09 0.31 0.24 -0.55 8.46 8.37 1bqcA1 SER 54 HA 0.00 -0.00 1.02 -0.75 4.49 4.76 1bqcA1 SER 54 HB2 0.20 0.06 -0.14 -0.04 3.95 4.03 1bqcA1 SER 54 HB3 0.03 0.39 -0.19 -0.04 3.93 4.13 1bqcA1 ASN 55 H -0.24 0.03 0.15 -0.55 8.53 7.92 1bqcA1 ASN 55 HA -1.45 0.30 0.81 -0.75 4.76 3.66 1bqcA1 ASN 55 HB2 -0.36 0.15 0.21 -0.04 2.88 2.84 1bqcA1 ASN 55 HB3 -0.68 0.06 0.11 -0.04 2.79 2.23 1bqcA1 ASN 55 HD21 -0.09 -0.06 -0.20 -0.04 7.03 6.65 1bqcA1 ASN 55 HD22 -0.12 0.26 -0.29 -0.04 7.74 7.54 1bqcA1 GLY 56 H -0.09 -0.09 -0.37 -0.55 8.43 7.34 1bqcA1 GLY 56 HA2 -0.01 0.23 0.24 -0.51 4.01 3.96 1bqcA1 GLY 56 HA3 -0.05 0.19 0.49 -0.51 4.01 4.13 1bqcA1 VAL 57 H -0.08 -0.12 -0.29 -0.55 8.24 7.20 1bqcA1 VAL 57 HA -0.06 0.17 0.36 -0.75 4.13 3.85 1bqcA1 VAL 57 HB -0.06 -0.23 0.08 -0.04 2.12 1.86 1bqcA1 VAL 57 HG13 -0.06 0.05 -0.19 -0.04 0.97 0.73 1bqcA1 VAL 57 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.80 1bqcA1 ARG 58 H -0.11 -0.28 -0.01 -0.55 8.46 7.50 1bqcA1 ARG 58 HA -0.33 0.34 0.95 -0.75 4.34 4.54 1bqcA1 ARG 58 HB2 -0.77 -0.23 0.03 -0.04 1.90 0.89 1bqcA1 ARG 58 HB3 -1.55 0.01 -0.11 -0.04 1.80 0.11 1bqcA1 ARG 58 HG2 -0.32 0.18 -0.10 -0.04 1.67 1.40 1bqcA1 ARG 58 HG3 -0.24 -0.05 -0.07 -0.04 1.67 1.26 1bqcA1 ARG 58 HD2 -0.19 0.07 -0.31 -0.04 3.22 2.75 1bqcA1 ARG 58 HD3 -0.35 -0.06 -0.09 -0.04 3.22 2.68 1bqcA1 TRP 59 H 0.12 -0.26 -0.07 -0.55 7.97 7.22 1bqcA1 TRP 59 HA 0.09 0.31 0.77 -0.75 4.62 5.03 1bqcA1 TRP 59 HB2 0.13 -0.16 -0.05 -0.04 3.23 3.11 1bqcA1 TRP 59 HB3 0.19 0.01 0.09 -0.04 3.23 3.48 1bqcA1 TRP 59 HD1 0.16 0.06 -0.00 -0.04 7.22 7.40 1bqcA1 TRP 59 HE1 -0.06 0.02 -0.07 -0.04 10.20 10.05 1bqcA1 TRP 59 HE3 0.24 -0.17 -0.11 -0.04 7.59 7.51 1bqcA1 TRP 59 HZ2 0.06 0.02 -0.09 -0.04 7.44 7.39 1bqcA1 TRP 59 HZ3 0.42 -0.02 -0.54 -0.04 7.13 6.96 1bqcA1 TRP 59 HH2 0.43 0.05 -0.12 -0.04 7.19 7.51 1bqcA1 SER 60 H 0.30 0.18 0.07 -0.55 8.46 8.47 1bqcA1 SER 60 HA 0.07 0.15 0.65 -0.75 4.49 4.60 1bqcA1 SER 60 HB2 0.09 0.01 0.13 -0.04 3.95 4.14 1bqcA1 SER 60 HB3 0.05 0.09 -0.01 -0.04 3.93 4.01 1bqcA1 LYS 61 H 0.02 0.19 0.11 -0.55 8.42 8.18 1bqcA1 LYS 61 HA -0.08 -0.04 0.07 -0.75 4.32 3.51 1bqcA1 LYS 61 HB2 -0.05 0.01 -0.26 -0.04 1.87 1.53 1bqcA1 LYS 61 HB3 0.02 -0.00 -0.03 -0.04 1.79 1.74 1bqcA1 LYS 61 HG2 0.12 -0.04 -0.57 -0.04 1.46 0.92 1bqcA1 LYS 61 HG3 -0.07 0.08 -0.04 -0.04 1.46 1.38 1bqcA1 LYS 61 HD2 0.28 0.03 -0.06 -0.04 1.69 1.90 1bqcA1 LYS 61 HD3 0.01 0.14 -0.12 -0.04 1.68 1.67 1bqcA1 LYS 61 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 1bqcA1 LYS 61 HE3 0.08 -0.05 -0.10 -0.04 2.99 2.87 1bqcA1 ASN 62 H -0.03 0.42 0.28 -0.55 8.53 8.66 1bqcA1 ASN 62 HA 0.07 0.11 0.79 -0.75 4.76 4.97 1bqcA1 ASN 62 HB2 0.16 -0.02 0.24 -0.04 2.88 3.22 1bqcA1 ASN 62 HB3 0.14 0.03 0.06 -0.04 2.79 2.97 1bqcA1 ASN 62 HD21 -0.06 0.04 -0.04 -0.04 7.03 6.93 1bqcA1 ASN 62 HD22 0.10 0.01 0.01 -0.04 7.74 7.82 1bqcA1 GLY 63 H 0.07 0.15 0.13 -0.55 8.43 8.24 1bqcA1 GLY 63 HA2 0.10 0.19 0.46 -0.51 4.01 4.25 1bqcA1 GLY 63 HA3 0.06 0.03 0.33 -0.51 4.01 3.91 1bqcA1 PRO 64 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1bqcA1 PRO 64 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1bqcA1 PRO 64 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1bqcA1 PRO 64 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1bqcA1 PRO 64 HG3 -0.00 0.15 0.06 -0.04 2.03 2.20 1bqcA1 PRO 64 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1bqcA1 PRO 64 HD3 0.04 0.18 0.21 -0.04 3.65 4.03 1bqcA1 SER 65 H 0.02 0.13 -0.11 -0.55 8.46 7.96 1bqcA1 SER 65 HA 0.01 0.14 0.44 -0.75 4.49 4.33 1bqcA1 SER 65 HB2 0.02 -0.03 0.05 -0.04 3.95 3.94 1bqcA1 SER 65 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 1bqcA1 ASP 66 H 0.04 0.07 -0.29 -0.55 8.40 7.67 1bqcA1 ASP 66 HA 0.06 0.08 0.52 -0.75 4.63 4.53 1bqcA1 ASP 66 HB2 0.07 -0.02 0.10 -0.04 2.71 2.81 1bqcA1 ASP 66 HB3 0.08 0.13 0.10 -0.04 2.70 2.98 1bqcA1 VAL 67 H 0.05 0.58 -0.12 -0.55 8.24 8.21 1bqcA1 VAL 67 HA 0.03 -0.03 0.32 -0.75 4.13 3.69 1bqcA1 VAL 67 HB 0.04 0.09 0.06 -0.04 2.12 2.27 1bqcA1 VAL 67 HG13 0.08 0.00 -0.11 -0.04 0.97 0.91 1bqcA1 VAL 67 HG23 0.09 0.02 -0.09 -0.04 0.95 0.92 1bqcA1 ALA 68 H 0.01 0.60 -0.15 -0.55 8.40 8.32 1bqcA1 ALA 68 HA -0.00 0.09 0.39 -0.75 4.34 4.06 1bqcA1 ALA 68 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1bqcA1 ASN 69 H -0.02 0.44 -0.26 -0.55 8.53 8.15 1bqcA1 ASN 69 HA -0.07 0.02 0.52 -0.75 4.76 4.48 1bqcA1 ASN 69 HB2 -0.01 0.04 0.15 -0.04 2.88 3.01 1bqcA1 ASN 69 HB3 -0.01 0.13 0.20 -0.04 2.79 3.06 1bqcA1 ASN 69 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.92 1bqcA1 ASN 69 HD22 -0.05 0.02 0.07 -0.04 7.74 7.74 1bqcA1 VAL 70 H -0.09 0.55 -0.06 -0.55 8.24 8.09 1bqcA1 VAL 70 HA -0.46 -0.03 0.44 -0.75 4.13 3.33 1bqcA1 VAL 70 HB -0.09 0.16 0.16 -0.04 2.12 2.32 1bqcA1 VAL 70 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.68 1bqcA1 VAL 70 HG23 -0.41 0.01 -0.02 -0.04 0.95 0.49 1bqcA1 ILE 71 H -0.07 0.63 -0.12 -0.55 8.25 8.14 1bqcA1 ILE 71 HA -0.05 -0.01 0.38 -0.75 4.18 3.74 1bqcA1 ILE 71 HB -0.02 0.12 0.15 -0.04 1.89 2.09 1bqcA1 ILE 71 HG12 0.06 -0.05 -0.00 -0.04 1.49 1.45 1bqcA1 ILE 71 HG13 0.02 0.00 0.04 -0.04 1.21 1.23 1bqcA1 ILE 71 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1bqcA1 ILE 71 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.81 1bqcA1 SER 72 H -0.11 0.53 -0.19 -0.55 8.46 8.15 1bqcA1 SER 72 HA -0.11 0.02 0.45 -0.75 4.49 4.09 1bqcA1 SER 72 HB2 -0.09 -0.06 0.10 -0.04 3.95 3.86 1bqcA1 SER 72 HB3 -0.08 0.10 0.16 -0.04 3.93 4.07 1bqcA1 LEU 73 H -0.29 0.52 -0.17 -0.55 8.37 7.89 1bqcA1 LEU 73 HA -0.20 0.02 0.45 -0.75 4.35 3.86 1bqcA1 LEU 73 HB2 -0.93 0.09 0.17 -0.04 1.64 0.93 1bqcA1 LEU 73 HB3 -0.59 -0.10 0.03 -0.04 1.64 0.94 1bqcA1 LEU 73 HG -0.22 0.10 0.03 -0.04 1.64 1.51 1bqcA1 LEU 73 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.65 1bqcA1 LEU 73 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 1bqcA1 CYS 74 H -0.31 0.55 -0.08 -0.55 8.50 8.11 1bqcA1 CYS 74 HA -0.01 -0.03 0.39 -0.75 4.58 4.17 1bqcA1 CYS 74 HB2 -0.02 0.10 0.17 -0.04 2.97 3.18 1bqcA1 CYS 74 HB3 0.08 0.29 -0.12 -0.04 2.97 3.17 1bqcA1 LYS 75 H -0.09 0.60 -0.07 -0.55 8.42 8.31 1bqcA1 LYS 75 HA 0.09 0.06 0.49 -0.75 4.32 4.21 1bqcA1 LYS 75 HB2 -0.13 0.04 0.15 -0.04 1.87 1.89 1bqcA1 LYS 75 HB3 -0.13 -0.03 0.01 -0.04 1.79 1.60 1bqcA1 LYS 75 HG2 -0.32 -0.04 0.02 -0.04 1.46 1.08 1bqcA1 LYS 75 HG3 -0.06 0.06 0.08 -0.04 1.46 1.51 1bqcA1 LYS 75 HD2 -0.33 -0.05 -0.03 -0.04 1.69 1.24 1bqcA1 LYS 75 HD3 -0.22 0.00 -0.08 -0.04 1.68 1.34 1bqcA1 LYS 75 HE2 -0.43 0.01 -0.03 -0.04 2.99 2.51 1bqcA1 LYS 75 HE3 -1.78 -0.02 -0.03 -0.04 2.99 1.12 1bqcA1 GLN 76 H -0.12 0.68 -0.05 -0.55 8.47 8.44 1bqcA1 GLN 76 HA -0.08 0.03 0.46 -0.75 4.36 4.02 1bqcA1 GLN 76 HB2 -0.10 0.03 0.12 -0.04 2.15 2.15 1bqcA1 GLN 76 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.87 1bqcA1 GLN 76 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.30 1bqcA1 GLN 76 HG3 -0.09 0.14 0.11 -0.04 2.39 2.51 1bqcA1 GLN 76 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1bqcA1 GLN 76 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.60 1bqcA1 ASN 77 H -0.15 0.36 -0.48 -0.55 8.53 7.71 1bqcA1 ASN 77 HA -0.13 0.12 0.75 -0.75 4.76 4.75 1bqcA1 ASN 77 HB2 -0.07 0.14 0.00 -0.04 2.88 2.92 1bqcA1 ASN 77 HB3 -0.08 -0.02 0.02 -0.04 2.79 2.66 1bqcA1 ASN 77 HD21 -0.04 -0.13 -0.05 -0.04 7.03 6.77 1bqcA1 ASN 77 HD22 -0.07 0.43 0.03 -0.04 7.74 8.09 1bqcA1 ARG 78 H -0.44 0.36 -0.43 -0.55 8.46 7.39 1bqcA1 ARG 78 HA -2.30 0.00 0.26 -0.75 4.34 1.55 1bqcA1 ARG 78 HB2 -0.30 0.12 -0.15 -0.04 1.90 1.53 1bqcA1 ARG 78 HB3 -0.53 -0.10 0.12 -0.04 1.80 1.25 1bqcA1 ARG 78 HG2 -0.26 0.01 -0.01 -0.04 1.67 1.37 1bqcA1 ARG 78 HG3 -0.27 0.07 -0.26 -0.04 1.67 1.17 1bqcA1 ARG 78 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1bqcA1 ARG 78 HD3 -0.10 0.00 -0.10 -0.04 3.22 2.98 1bqcA1 LEU 79 H -0.34 0.59 -0.04 -0.55 8.37 8.04 1bqcA1 LEU 79 HA 0.02 0.24 0.81 -0.75 4.35 4.67 1bqcA1 LEU 79 HB2 0.03 -0.08 -0.08 -0.04 1.64 1.47 1bqcA1 LEU 79 HB3 0.07 -0.09 -0.26 -0.04 1.64 1.33 1bqcA1 LEU 79 HG -0.08 0.25 -0.39 -0.04 1.64 1.38 1bqcA1 LEU 79 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 1bqcA1 LEU 79 HD23 -0.01 -0.01 -0.38 -0.04 0.89 0.45 1bqcA1 ILE 80 H 0.23 0.62 0.33 -0.55 8.25 8.89 1bqcA1 ILE 80 HA 0.22 0.19 0.70 -0.75 4.18 4.53 1bqcA1 ILE 80 HB 0.23 -0.04 0.17 -0.04 1.89 2.21 1bqcA1 ILE 80 HG12 -0.01 0.06 0.11 -0.04 1.49 1.61 1bqcA1 ILE 80 HG13 -0.79 -0.06 -0.00 -0.04 1.21 0.31 1bqcA1 ILE 80 HG23 0.07 -0.02 -0.26 -0.04 0.93 0.68 1bqcA1 ILE 80 HD13 -0.16 -0.01 0.02 -0.04 0.88 0.70 1bqcA1 CYS 81 H 0.16 0.79 0.36 -0.55 8.50 9.26 1bqcA1 CYS 81 HA 0.15 0.14 0.82 -0.75 4.58 4.93 1bqcA1 CYS 81 HB2 0.13 0.16 0.16 -0.04 2.97 3.37 1bqcA1 CYS 81 HB3 0.12 -0.09 0.18 -0.04 2.97 3.14 1bqcA1 MET 82 H 0.13 0.75 0.28 -0.55 8.47 9.09 1bqcA1 MET 82 HA 0.10 0.23 0.97 -0.75 4.52 5.07 1bqcA1 MET 82 HB2 0.12 0.02 -0.11 -0.04 2.15 2.14 1bqcA1 MET 82 HB3 0.13 -0.09 0.12 -0.04 2.03 2.15 1bqcA1 MET 82 HG2 0.14 -0.03 -0.36 -0.04 2.63 2.34 1bqcA1 MET 82 HG3 0.08 0.05 -0.21 -0.04 2.56 2.45 1bqcA1 MET 82 HE3 0.11 0.01 -0.24 -0.04 2.10 1.94 1bqcA1 LEU 83 H 0.10 0.55 0.25 -0.55 8.37 8.72 1bqcA1 LEU 83 HA 0.23 0.07 0.76 -0.75 4.35 4.66 1bqcA1 LEU 83 HB2 0.29 0.01 0.08 -0.04 1.64 1.98 1bqcA1 LEU 83 HB3 0.49 -0.05 0.00 -0.04 1.64 2.04 1bqcA1 LEU 83 HG 0.14 0.11 -0.07 -0.04 1.64 1.78 1bqcA1 LEU 83 HD13 0.22 0.01 -0.07 -0.04 0.93 1.04 1bqcA1 LEU 83 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.85 1bqcA1 GLU 84 H 0.30 0.49 0.31 -0.55 8.60 9.15 1bqcA1 GLU 84 HA 0.51 0.44 0.76 -0.75 4.29 5.24 1bqcA1 GLU 84 HB2 0.28 -0.05 -0.13 -0.04 2.09 2.15 1bqcA1 GLU 84 HB3 0.26 0.07 -0.30 -0.04 1.99 1.98 1bqcA1 GLU 84 HG2 0.30 0.03 -0.25 -0.04 2.34 2.38 1bqcA1 GLU 84 HG3 0.25 0.18 -0.08 -0.04 2.34 2.64 1bqcA1 VAL 85 H 0.46 0.48 0.01 -0.55 8.24 8.63 1bqcA1 VAL 85 HA 0.04 0.12 0.71 -0.75 4.13 4.25 1bqcA1 VAL 85 HB 0.17 0.31 0.32 -0.04 2.12 2.88 1bqcA1 VAL 85 HG13 -0.07 -0.11 -0.02 -0.04 0.97 0.73 1bqcA1 VAL 85 HG23 -0.53 0.03 -0.07 -0.04 0.95 0.34 1bqcA1 HIS 86 H 0.21 0.74 0.35 -0.55 8.41 9.17 1bqcA1 HIS 86 HA 0.24 0.08 0.52 -0.75 4.63 4.71 1bqcA1 HIS 86 HB2 -0.01 0.11 0.13 -0.04 3.26 3.46 1bqcA1 HIS 86 HB3 0.24 -0.02 0.01 -0.04 3.20 3.39 1bqcA1 HIS 86 HD2 0.58 0.01 -0.06 -0.04 6.97 7.46 1bqcA1 HIS 86 HE1 0.21 0.04 -0.08 -0.04 7.75 7.87 1bqcA1 ASP 87 H 0.25 0.03 -0.10 -0.55 8.40 8.04 1bqcA1 ASP 87 HA 0.37 0.16 0.18 -0.75 4.63 4.58 1bqcA1 ASP 87 HB2 0.02 0.09 0.05 -0.04 2.71 2.82 1bqcA1 ASP 87 HB3 -0.01 0.09 0.14 -0.04 2.70 2.88 1bqcA1 THR 88 H 0.08 0.13 -0.49 -0.55 8.28 7.46 1bqcA1 THR 88 HA -0.03 0.20 0.45 -0.75 4.39 4.25 1bqcA1 THR 88 HB -0.11 -0.01 -0.11 -0.04 4.32 4.05 1bqcA1 THR 88 HG23 -0.04 -0.03 -0.32 -0.04 1.22 0.79 1bqcA1 THR 89 H 0.10 0.31 -0.34 -0.55 8.28 7.79 1bqcA1 THR 89 HA -0.03 0.27 0.16 -0.75 4.39 4.04 1bqcA1 THR 89 HB 0.29 -0.03 0.01 -0.04 4.32 4.55 1bqcA1 THR 89 HG23 0.35 -0.03 -0.18 -0.04 1.22 1.32 1bqcA1 GLY 90 H -0.34 0.65 0.17 -0.55 8.43 8.37 1bqcA1 GLY 90 HA2 -1.42 -0.09 -0.00 -0.51 4.01 2.00 1bqcA1 GLY 90 HA3 -1.29 0.03 0.31 -0.51 4.01 2.55 1bqcA1 TYR 91 H -0.18 0.58 -0.32 -0.55 8.29 7.82 1bqcA1 TYR 91 HA -0.16 0.04 0.25 -0.75 4.56 3.94 1bqcA1 TYR 91 HB2 -0.23 0.28 0.08 -0.04 3.06 3.15 1bqcA1 TYR 91 HB3 -0.45 0.34 0.23 -0.04 2.98 3.05 1bqcA1 TYR 91 HD2 -0.02 0.04 -0.27 -0.04 7.15 6.86 1bqcA1 TYR 91 HE2 0.04 0.02 -0.08 -0.04 6.85 6.78 1bqcA1 GLY 92 H -0.76 0.27 0.12 -0.55 8.43 7.51 1bqcA1 GLY 92 HA2 -0.45 0.07 0.35 -0.51 4.01 3.47 1bqcA1 GLY 92 HA3 -0.16 0.05 0.76 -0.51 4.01 4.15 1bqcA1 GLU 93 H -0.22 0.42 -0.06 -0.55 8.60 8.20 1bqcA1 GLU 93 HA 0.01 0.17 0.85 -0.75 4.29 4.57 1bqcA1 GLU 93 HB2 0.04 -0.27 -0.03 -0.04 2.09 1.79 1bqcA1 GLU 93 HB3 -0.03 0.08 0.19 -0.04 1.99 2.19 1bqcA1 GLU 93 HG2 0.37 0.09 -0.09 -0.04 2.34 2.66 1bqcA1 GLU 93 HG3 0.17 0.07 0.09 -0.04 2.34 2.63 1bqcA1 GLN 94 H -0.15 0.56 0.19 -0.55 8.47 8.53 1bqcA1 GLN 94 HA 0.15 0.04 0.51 -0.75 4.36 4.31 1bqcA1 GLN 94 HB2 0.25 -0.09 0.06 -0.04 2.15 2.34 1bqcA1 GLN 94 HB3 -0.07 0.02 -0.00 -0.04 2.02 1.93 1bqcA1 GLN 94 HG2 0.11 0.11 -0.11 -0.04 2.40 2.46 1bqcA1 GLN 94 HG3 0.03 0.13 -0.49 -0.04 2.39 2.01 1bqcA1 GLN 94 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 1bqcA1 GLN 94 HE22 0.01 0.35 -0.04 -0.04 7.69 7.97 1bqcA1 SER 95 H 0.04 0.12 0.19 -0.55 8.46 8.26 1bqcA1 SER 95 HA -0.03 0.01 0.37 -0.75 4.49 4.08 1bqcA1 SER 95 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 1bqcA1 SER 95 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1bqcA1 GLY 96 H -0.03 0.10 0.16 -0.55 8.43 8.11 1bqcA1 GLY 96 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 1bqcA1 GLY 96 HA3 -0.07 0.09 0.37 -0.51 4.01 3.89 1bqcA1 ALA 97 H -0.01 0.18 -0.29 -0.55 8.40 7.73 1bqcA1 ALA 97 HA -0.03 0.13 0.35 -0.75 4.34 4.04 1bqcA1 ALA 97 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.28 1bqcA1 SER 98 H -0.00 0.53 0.05 -0.55 8.46 8.48 1bqcA1 SER 98 HA -0.03 0.09 0.61 -0.75 4.49 4.41 1bqcA1 SER 98 HB2 -0.04 -0.07 -0.04 -0.04 3.95 3.76 1bqcA1 SER 98 HB3 -0.03 -0.11 -0.42 -0.04 3.93 3.32 1bqcA1 THR 99 H -0.15 0.09 0.12 -0.55 8.28 7.79 1bqcA1 THR 99 HA -0.71 0.26 0.72 -0.75 4.39 3.91 1bqcA1 THR 99 HB -0.29 -0.05 0.14 -0.04 4.32 4.09 1bqcA1 THR 99 HG23 -0.41 0.06 0.02 -0.04 1.22 0.84 1bqcA1 LEU 100 H -0.22 0.23 0.12 -0.55 8.37 7.96 1bqcA1 LEU 100 HA -0.04 0.11 0.41 -0.75 4.35 4.08 1bqcA1 LEU 100 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 1bqcA1 LEU 100 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.63 1bqcA1 LEU 100 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 1bqcA1 LEU 100 HD13 0.03 0.02 -0.11 -0.04 0.93 0.82 1bqcA1 LEU 100 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 1bqcA1 ASP 101 H -0.08 0.09 -0.10 -0.55 8.40 7.75 1bqcA1 ASP 101 HA -0.01 0.16 0.42 -0.75 4.63 4.45 1bqcA1 ASP 101 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 1bqcA1 ASP 101 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 1bqcA1 GLN 102 H -0.06 0.03 -0.33 -0.55 8.47 7.56 1bqcA1 GLN 102 HA -0.01 0.12 0.47 -0.75 4.36 4.18 1bqcA1 GLN 102 HB2 -0.06 -0.01 0.09 -0.04 2.15 2.13 1bqcA1 GLN 102 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1bqcA1 GLN 102 HG2 -0.02 0.10 0.02 -0.04 2.40 2.45 1bqcA1 GLN 102 HG3 -0.04 -0.07 -0.01 -0.04 2.39 2.23 1bqcA1 GLN 102 HE21 -0.01 0.06 0.00 -0.04 6.97 6.99 1bqcA1 GLN 102 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 1bqcA1 ALA 103 H -0.02 0.34 -0.25 -0.55 8.40 7.93 1bqcA1 ALA 103 HA -0.09 -0.05 0.57 -0.75 4.34 4.01 1bqcA1 ALA 103 HB3 0.10 0.08 0.12 -0.04 1.41 1.66 1bqcA1 VAL 104 H 0.08 0.54 -0.10 -0.55 8.24 8.22 1bqcA1 VAL 104 HA 0.33 0.02 0.42 -0.75 4.13 4.15 1bqcA1 VAL 104 HB 0.05 0.09 0.17 -0.04 2.12 2.39 1bqcA1 VAL 104 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 1bqcA1 VAL 104 HG23 0.06 0.04 0.05 -0.04 0.95 1.05 1bqcA1 ASP 105 H 0.04 0.45 -0.15 -0.55 8.40 8.19 1bqcA1 ASP 105 HA 0.05 0.05 0.40 -0.75 4.63 4.38 1bqcA1 ASP 105 HB2 0.02 0.11 0.15 -0.04 2.71 2.95 1bqcA1 ASP 105 HB3 0.03 -0.01 0.00 -0.04 2.70 2.68 1bqcA1 TYR 106 H 0.05 0.34 -0.33 -0.55 8.29 7.80 1bqcA1 TYR 106 HA -0.09 0.02 0.51 -0.75 4.56 4.24 1bqcA1 TYR 106 HB2 -0.18 -0.00 0.19 -0.04 3.06 3.02 1bqcA1 TYR 106 HB3 -0.42 0.19 0.25 -0.04 2.98 2.97 1bqcA1 TYR 106 HD2 -0.65 0.04 -0.00 -0.04 7.15 6.50 1bqcA1 TYR 106 HE2 -0.41 0.03 -0.08 -0.04 6.85 6.36 1bqcA1 TRP 107 H -0.14 0.52 0.01 -0.55 7.97 7.82 1bqcA1 TRP 107 HA -0.25 -0.01 0.30 -0.75 4.62 3.90 1bqcA1 TRP 107 HB2 -0.28 0.08 0.12 -0.04 3.23 3.10 1bqcA1 TRP 107 HB3 -0.52 0.01 -0.04 -0.04 3.23 2.64 1bqcA1 TRP 107 HD1 -0.09 -0.08 -0.28 -0.04 7.22 6.74 1bqcA1 TRP 107 HE1 0.01 0.37 0.09 -0.04 10.20 10.63 1bqcA1 TRP 107 HE3 -0.15 0.03 -0.08 -0.04 7.59 7.35 1bqcA1 TRP 107 HZ2 0.08 0.02 -0.17 -0.04 7.44 7.33 1bqcA1 TRP 107 HZ3 -0.00 0.01 -0.14 -0.04 7.13 6.96 1bqcA1 TRP 107 HH2 0.09 -0.13 -0.50 -0.04 7.19 6.61 1bqcA1 ILE 108 H 0.12 0.63 -0.19 -0.55 8.25 8.27 1bqcA1 ILE 108 HA 0.40 0.04 0.45 -0.75 4.18 4.32 1bqcA1 ILE 108 HB 0.10 0.10 0.16 -0.04 1.89 2.21 1bqcA1 ILE 108 HG12 0.30 0.03 0.04 -0.04 1.49 1.82 1bqcA1 ILE 108 HG13 0.14 0.01 0.03 -0.04 1.21 1.35 1bqcA1 ILE 108 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.94 1bqcA1 ILE 108 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.81 1bqcA1 GLU 109 H 0.01 0.41 -0.17 -0.55 8.60 8.31 1bqcA1 GLU 109 HA 0.02 0.01 0.45 -0.75 4.29 4.02 1bqcA1 GLU 109 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1bqcA1 GLU 109 HB3 -0.08 0.13 0.22 -0.04 1.99 2.22 1bqcA1 GLU 109 HG2 -0.03 -0.02 -0.19 -0.04 2.34 2.06 1bqcA1 GLU 109 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1bqcA1 LEU 110 H -0.10 0.51 -0.21 -0.55 8.37 8.01 1bqcA1 LEU 110 HA -0.03 0.01 0.62 -0.75 4.35 4.19 1bqcA1 LEU 110 HB2 0.04 0.18 0.06 -0.04 1.64 1.87 1bqcA1 LEU 110 HB3 0.03 -0.10 0.10 -0.04 1.64 1.62 1bqcA1 LEU 110 HG -0.74 0.14 -0.01 -0.04 1.64 0.99 1bqcA1 LEU 110 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.37 1bqcA1 LEU 110 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1bqcA1 LYS 111 H 0.12 0.52 -0.52 -0.55 8.42 7.99 1bqcA1 LYS 111 HA 0.10 0.00 0.29 -0.75 4.32 3.96 1bqcA1 LYS 111 HB2 0.12 0.13 0.21 -0.04 1.87 2.29 1bqcA1 LYS 111 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1bqcA1 LYS 111 HG2 -0.18 -0.07 -0.16 -0.04 1.46 1.00 1bqcA1 LYS 111 HG3 -0.64 -0.03 0.01 -0.04 1.46 0.77 1bqcA1 LYS 111 HD2 -0.06 0.04 0.08 -0.04 1.69 1.71 1bqcA1 LYS 111 HD3 -0.06 -0.07 0.03 -0.04 1.68 1.54 1bqcA1 LYS 111 HE2 -0.15 -0.10 0.01 -0.04 2.99 2.70 1bqcA1 LYS 111 HE3 -0.31 0.05 0.04 -0.04 2.99 2.73 1bqcA1 SER 112 H 0.01 0.18 -0.13 -0.55 8.46 7.97 1bqcA1 SER 112 HA -0.02 0.09 0.42 -0.75 4.49 4.23 1bqcA1 SER 112 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 1bqcA1 SER 112 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 1bqcA1 VAL 113 H 0.03 0.26 -0.25 -0.55 8.24 7.73 1bqcA1 VAL 113 HA 0.02 0.15 0.66 -0.75 4.13 4.21 1bqcA1 VAL 113 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1bqcA1 VAL 113 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1bqcA1 VAL 113 HG23 0.04 0.01 -0.04 -0.04 0.95 0.93 1bqcA1 LEU 114 H 0.07 0.33 -0.18 -0.55 8.37 8.04 1bqcA1 LEU 114 HA 0.14 0.11 0.73 -0.75 4.35 4.57 1bqcA1 LEU 114 HB2 0.19 0.07 -0.01 -0.04 1.64 1.85 1bqcA1 LEU 114 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.45 1bqcA1 LEU 114 HG 0.14 0.06 -0.15 -0.04 1.64 1.65 1bqcA1 LEU 114 HD13 0.32 -0.01 -0.15 -0.04 0.93 1.05 1bqcA1 LEU 114 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.82 1bqcA1 GLN 115 H 0.01 0.64 0.14 -0.55 8.47 8.72 1bqcA1 GLN 115 HA 0.05 -0.05 0.54 -0.75 4.36 4.14 1bqcA1 GLN 115 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 1bqcA1 GLN 115 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 1bqcA1 GLN 115 HG2 -0.18 0.19 0.14 -0.04 2.40 2.51 1bqcA1 GLN 115 HG3 -0.15 -0.04 -0.02 -0.04 2.39 2.13 1bqcA1 GLN 115 HE21 -0.23 0.38 -0.02 -0.04 6.97 7.06 1bqcA1 GLN 115 HE22 -0.18 -0.06 0.02 -0.04 7.69 7.43 1bqcA1 GLY 116 H -0.07 0.15 0.21 -0.55 8.43 8.17 1bqcA1 GLY 116 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1bqcA1 GLY 116 HA3 0.00 0.19 0.65 -0.51 4.01 4.34 1bqcA1 GLU 117 H 0.08 0.48 -0.19 -0.55 8.60 8.43 1bqcA1 GLU 117 HA 0.21 0.19 0.80 -0.75 4.29 4.74 1bqcA1 GLU 117 HB2 0.22 0.16 0.12 -0.04 2.09 2.55 1bqcA1 GLU 117 HB3 0.19 -0.12 0.17 -0.04 1.99 2.19 1bqcA1 GLU 117 HG2 0.09 0.11 -0.34 -0.04 2.34 2.16 1bqcA1 GLU 117 HG3 0.09 0.08 0.02 -0.04 2.34 2.49 1bqcA1 GLU 118 H -0.13 0.19 -0.21 -0.55 8.60 7.90 1bqcA1 GLU 118 HA -0.15 0.17 0.44 -0.75 4.29 3.99 1bqcA1 GLU 118 HB2 -0.19 0.09 -0.13 -0.04 2.09 1.83 1bqcA1 GLU 118 HB3 -0.21 -0.07 0.11 -0.04 1.99 1.78 1bqcA1 GLU 118 HG2 -0.39 0.18 -0.03 -0.04 2.34 2.06 1bqcA1 GLU 118 HG3 -1.32 -0.08 0.04 -0.04 2.34 0.94 1bqcA1 ASP 119 H -0.18 0.19 -0.31 -0.55 8.40 7.56 1bqcA1 ASP 119 HA -0.27 -0.04 0.74 -0.75 4.63 4.30 1bqcA1 ASP 119 HB2 -0.96 0.08 -0.04 -0.04 2.71 1.74 1bqcA1 ASP 119 HB3 -0.75 -0.03 0.06 -0.04 2.70 1.94 1bqcA1 TYR 120 H -0.02 0.41 -0.18 -0.55 8.29 7.95 1bqcA1 TYR 120 HA -0.09 0.19 1.06 -0.75 4.56 4.97 1bqcA1 TYR 120 HB2 0.02 0.09 0.05 -0.04 3.06 3.17 1bqcA1 TYR 120 HB3 0.06 0.00 0.06 -0.04 2.98 3.07 1bqcA1 TYR 120 HD2 -0.09 0.02 -0.04 -0.04 7.15 7.00 1bqcA1 TYR 120 HE2 -0.28 0.04 -0.09 -0.04 6.85 6.48 1bqcA1 VAL 121 H 0.12 0.31 0.18 -0.55 8.24 8.30 1bqcA1 VAL 121 HA 0.12 0.32 1.15 -0.75 4.13 4.97 1bqcA1 VAL 121 HB 0.23 0.03 0.10 -0.04 2.12 2.45 1bqcA1 VAL 121 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 1bqcA1 VAL 121 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.98 1bqcA1 LEU 122 H 0.08 0.58 0.32 -0.55 8.37 8.80 1bqcA1 LEU 122 HA 0.03 0.27 0.84 -0.75 4.35 4.74 1bqcA1 LEU 122 HB2 0.07 -0.10 -0.01 -0.04 1.64 1.56 1bqcA1 LEU 122 HB3 0.03 0.00 -0.17 -0.04 1.64 1.46 1bqcA1 LEU 122 HG 0.06 -0.02 -0.33 -0.04 1.64 1.31 1bqcA1 LEU 122 HD13 0.12 -0.01 -0.23 -0.04 0.93 0.77 1bqcA1 LEU 122 HD23 0.04 0.03 -0.14 -0.04 0.89 0.78 1bqcA1 ILE 123 H -0.13 0.62 0.19 -0.55 8.25 8.37 1bqcA1 ILE 123 HA -0.43 0.16 0.87 -0.75 4.18 4.02 1bqcA1 ILE 123 HB -0.52 0.04 0.08 -0.04 1.89 1.46 1bqcA1 ILE 123 HG12 -0.64 -0.00 -0.18 -0.04 1.49 0.63 1bqcA1 ILE 123 HG13 -0.40 0.03 -0.28 -0.04 1.21 0.53 1bqcA1 ILE 123 HG23 -1.87 -0.03 -0.24 -0.04 0.93 -1.26 1bqcA1 ILE 123 HD13 -0.71 0.00 -0.12 -0.04 0.88 0.01 1bqcA1 ASN 124 H -0.07 0.84 0.19 -0.55 8.53 8.95 1bqcA1 ASN 124 HA 0.00 0.24 0.71 -0.75 4.76 4.95 1bqcA1 ASN 124 HB2 0.10 0.02 -0.14 -0.04 2.88 2.81 1bqcA1 ASN 124 HB3 0.18 0.02 0.06 -0.04 2.79 3.01 1bqcA1 ASN 124 HD21 0.16 -0.11 -0.33 -0.04 7.03 6.71 1bqcA1 ASN 124 HD22 0.10 0.39 -0.17 -0.04 7.74 8.03 1bqcA1 ILE 125 H -0.04 0.54 0.24 -0.55 8.25 8.44 1bqcA1 ILE 125 HA 0.05 0.04 0.08 -0.75 4.18 3.59 1bqcA1 ILE 125 HB 0.04 -0.07 0.14 -0.04 1.89 1.97 1bqcA1 ILE 125 HG12 -0.28 0.03 -0.04 -0.04 1.49 1.16 1bqcA1 ILE 125 HG13 -0.12 0.15 0.07 -0.04 1.21 1.27 1bqcA1 ILE 125 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.87 1bqcA1 ILE 125 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 1bqcA1 GLY 126 H 0.15 0.20 -0.05 -0.55 8.43 8.17 1bqcA1 GLY 126 HA2 0.20 0.15 0.69 -0.51 4.01 4.53 1bqcA1 GLY 126 HA3 0.10 -0.03 0.23 -0.51 4.01 3.81 1bqcA1 ASN 127 H 0.11 0.58 0.11 -0.55 8.53 8.79 1bqcA1 ASN 127 HA 0.13 0.03 0.30 -0.75 4.76 4.48 1bqcA1 ASN 127 HB2 0.02 0.00 -0.07 -0.04 2.88 2.79 1bqcA1 ASN 127 HB3 -0.17 -0.02 0.07 -0.04 2.79 2.63 1bqcA1 ASN 127 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.86 1bqcA1 ASN 127 HD22 -0.35 -0.00 -0.14 -0.04 7.74 7.21 1bqcA1 GLU 128 H 0.00 0.12 0.09 -0.55 8.60 8.27 1bqcA1 GLU 128 HA -0.02 0.18 0.33 -0.75 4.29 4.02 1bqcA1 GLU 128 HB2 0.07 -0.01 -0.28 -0.04 2.09 1.83 1bqcA1 GLU 128 HB3 0.10 -0.15 -0.10 -0.04 1.99 1.80 1bqcA1 GLU 128 HG2 -0.05 0.04 -0.17 -0.04 2.34 2.12 1bqcA1 GLU 128 HG3 0.18 -0.06 -0.09 -0.04 2.34 2.33 1bqcA1 PRO 129 HA -0.18 0.29 -0.13 -0.51 4.44 3.91 1bqcA1 PRO 129 HB2 -0.41 -0.05 -0.08 -0.04 2.28 1.70 1bqcA1 PRO 129 HB3 -0.09 -0.01 -0.17 -0.04 2.02 1.70 1bqcA1 PRO 129 HG2 0.39 -0.01 -0.21 -0.04 2.03 2.15 1bqcA1 PRO 129 HG3 0.18 0.05 -0.09 -0.04 2.03 2.13 1bqcA1 PRO 129 HD2 0.14 0.17 -0.19 -0.04 3.68 3.75 1bqcA1 PRO 129 HD3 0.07 0.25 -0.37 -0.04 3.65 3.56 1bqcA1 TYR 130 H -0.03 0.16 -0.25 -0.55 8.29 7.62 1bqcA1 TYR 130 HA -0.05 0.37 0.65 -0.75 4.56 4.79 1bqcA1 TYR 130 HB2 -0.04 -0.23 0.07 -0.04 3.06 2.82 1bqcA1 TYR 130 HB3 -0.05 0.01 -0.02 -0.04 2.98 2.88 1bqcA1 TYR 130 HD2 0.26 -0.05 -0.18 -0.04 7.15 7.13 1bqcA1 TYR 130 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.87 1bqcA1 GLY 131 H -0.28 0.60 -0.19 -0.55 8.43 8.01 1bqcA1 GLY 131 HA2 -1.77 0.09 0.72 -0.51 4.01 2.54 1bqcA1 GLY 131 HA3 -0.74 0.07 0.38 -0.51 4.01 3.21 1bqcA1 ASN 132 H 0.16 0.18 0.11 -0.55 8.53 8.44 1bqcA1 ASN 132 HA 0.03 0.18 0.84 -0.75 4.76 5.05 1bqcA1 ASN 132 HB2 0.35 0.05 0.03 -0.04 2.88 3.27 1bqcA1 ASN 132 HB3 0.39 0.06 0.11 -0.04 2.79 3.31 1bqcA1 ASN 132 HD21 0.60 0.04 -0.07 -0.04 7.03 7.56 1bqcA1 ASN 132 HD22 0.46 0.06 -0.02 -0.04 7.74 8.19 1bqcA1 ASP 133 H 0.03 0.03 -0.11 -0.55 8.40 7.80 1bqcA1 ASP 133 HA 0.05 0.10 0.47 -0.75 4.63 4.50 1bqcA1 ASP 133 HB2 0.01 0.19 0.06 -0.04 2.71 2.93 1bqcA1 ASP 133 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 1bqcA1 SER 134 H 0.03 0.20 0.24 -0.55 8.46 8.39 1bqcA1 SER 134 HA -0.02 0.08 0.22 -0.75 4.49 4.02 1bqcA1 SER 134 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 1bqcA1 SER 134 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 1bqcA1 ALA 135 H 0.01 0.11 -0.05 -0.55 8.40 7.91 1bqcA1 ALA 135 HA -0.00 0.14 0.42 -0.75 4.34 4.15 1bqcA1 ALA 135 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1bqcA1 THR 136 H 0.01 0.11 -0.33 -0.55 8.28 7.53 1bqcA1 THR 136 HA 0.05 0.16 0.56 -0.75 4.39 4.41 1bqcA1 THR 136 HB 0.41 0.04 -0.01 -0.04 4.32 4.72 1bqcA1 THR 136 HG23 0.09 -0.00 -0.05 -0.04 1.22 1.22 1bqcA1 VAL 137 H -0.04 0.58 -0.06 -0.55 8.24 8.17 1bqcA1 VAL 137 HA -0.28 -0.03 0.32 -0.75 4.13 3.39 1bqcA1 VAL 137 HB -0.10 0.13 0.04 -0.04 2.12 2.15 1bqcA1 VAL 137 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 1bqcA1 VAL 137 HG23 -0.08 -0.02 -0.10 -0.04 0.95 0.71 1bqcA1 ALA 138 H -0.06 0.48 -0.36 -0.55 8.40 7.91 1bqcA1 ALA 138 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1bqcA1 ALA 138 HB3 -0.02 0.06 0.07 -0.04 1.41 1.47 1bqcA1 ALA 139 H -0.12 0.43 -0.56 -0.55 8.40 7.60 1bqcA1 ALA 139 HA -0.03 0.13 0.79 -0.75 4.34 4.47 1bqcA1 ALA 139 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1bqcA1 TRP 140 H -0.07 0.61 -0.21 -0.55 7.97 7.76 1bqcA1 TRP 140 HA -0.35 0.01 0.30 -0.75 4.62 3.82 1bqcA1 TRP 140 HB2 -0.38 -0.02 0.12 -0.04 3.23 2.91 1bqcA1 TRP 140 HB3 -0.15 0.03 0.07 -0.04 3.23 3.14 1bqcA1 TRP 140 HD1 0.33 -0.06 -0.12 -0.04 7.22 7.33 1bqcA1 TRP 140 HE1 0.16 0.66 0.15 -0.04 10.20 11.12 1bqcA1 TRP 140 HE3 -0.01 -0.03 -0.22 -0.04 7.59 7.29 1bqcA1 TRP 140 HZ2 0.31 0.09 -0.18 -0.04 7.44 7.62 1bqcA1 TRP 140 HZ3 0.03 0.05 -0.29 -0.04 7.13 6.89 1bqcA1 TRP 140 HH2 0.16 0.08 -0.12 -0.04 7.19 7.27 1bqcA1 ALA 141 H 0.23 0.20 -0.20 -0.55 8.40 8.08 1bqcA1 ALA 141 HA -0.67 0.08 0.43 -0.75 4.34 3.42 1bqcA1 ALA 141 HB3 0.17 0.04 0.03 -0.04 1.41 1.61 1bqcA1 THR 142 H -0.05 0.13 -0.19 -0.55 8.28 7.63 1bqcA1 THR 142 HA -0.07 0.11 0.38 -0.75 4.39 4.06 1bqcA1 THR 142 HB -0.02 0.03 0.08 -0.04 4.32 4.37 1bqcA1 THR 142 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.24 1bqcA1 ASP 143 H -0.09 0.71 -0.06 -0.55 8.40 8.41 1bqcA1 ASP 143 HA -0.04 0.02 0.34 -0.75 4.63 4.19 1bqcA1 ASP 143 HB2 0.05 0.11 0.06 -0.04 2.71 2.89 1bqcA1 ASP 143 HB3 0.03 -0.16 -0.01 -0.04 2.70 2.51 1bqcA1 THR 144 H -0.35 0.64 -0.16 -0.55 8.28 7.85 1bqcA1 THR 144 HA -0.18 -0.04 0.54 -0.75 4.39 3.95 1bqcA1 THR 144 HB -0.80 0.10 0.14 -0.04 4.32 3.71 1bqcA1 THR 144 HG23 -0.24 -0.01 -0.10 -0.04 1.22 0.83 1bqcA1 SER 145 H -0.22 0.67 -0.05 -0.55 8.46 8.32 1bqcA1 SER 145 HA -0.10 0.07 0.43 -0.75 4.49 4.14 1bqcA1 SER 145 HB2 -0.08 0.03 0.15 -0.04 3.95 4.01 1bqcA1 SER 145 HB3 -0.05 0.01 0.03 -0.04 3.93 3.87 1bqcA1 ALA 146 H -0.08 0.55 -0.18 -0.55 8.40 8.15 1bqcA1 ALA 146 HA -0.04 0.04 0.43 -0.75 4.34 4.02 1bqcA1 ALA 146 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1bqcA1 ALA 147 H -0.07 0.47 -0.21 -0.55 8.40 8.05 1bqcA1 ALA 147 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 1bqcA1 ALA 147 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 1bqcA1 ILE 148 H -0.08 0.61 -0.09 -0.55 8.25 8.15 1bqcA1 ILE 148 HA -0.09 -0.02 0.41 -0.75 4.18 3.73 1bqcA1 ILE 148 HB -0.08 0.15 0.12 -0.04 1.89 2.04 1bqcA1 ILE 148 HG12 -0.10 -0.05 -0.04 -0.04 1.49 1.26 1bqcA1 ILE 148 HG13 -0.10 0.02 0.03 -0.04 1.21 1.13 1bqcA1 ILE 148 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.64 1bqcA1 ILE 148 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 1bqcA1 GLN 149 H -0.05 0.64 -0.12 -0.55 8.47 8.40 1bqcA1 GLN 149 HA -0.02 0.05 0.51 -0.75 4.36 4.15 1bqcA1 GLN 149 HB2 -0.02 0.03 0.18 -0.04 2.15 2.30 1bqcA1 GLN 149 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.97 1bqcA1 GLN 149 HG2 -0.03 0.04 0.13 -0.04 2.40 2.51 1bqcA1 GLN 149 HG3 -0.04 0.08 0.12 -0.04 2.39 2.51 1bqcA1 GLN 149 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.78 1bqcA1 GLN 149 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 1bqcA1 ARG 150 H -0.02 0.51 -0.16 -0.55 8.46 8.24 1bqcA1 ARG 150 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1bqcA1 ARG 150 HB2 -0.00 0.09 0.17 -0.04 1.90 2.11 1bqcA1 ARG 150 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 1bqcA1 ARG 150 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1bqcA1 ARG 150 HG3 -0.00 0.09 0.03 -0.04 1.67 1.75 1bqcA1 ARG 150 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 1bqcA1 ARG 150 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1bqcA1 LEU 151 H -0.03 0.54 -0.07 -0.55 8.37 8.27 1bqcA1 LEU 151 HA 0.04 -0.01 0.50 -0.75 4.35 4.13 1bqcA1 LEU 151 HB2 -0.10 0.15 0.17 -0.04 1.64 1.82 1bqcA1 LEU 151 HB3 -0.18 -0.02 -0.02 -0.04 1.64 1.37 1bqcA1 LEU 151 HG -0.11 0.06 0.07 -0.04 1.64 1.62 1bqcA1 LEU 151 HD13 -0.31 -0.02 -0.08 -0.04 0.93 0.48 1bqcA1 LEU 151 HD23 -0.53 -0.02 -0.02 -0.04 0.89 0.28 1bqcA1 ARG 152 H 0.02 0.55 -0.11 -0.55 8.46 8.36 1bqcA1 ARG 152 HA 0.08 0.22 0.48 -0.75 4.34 4.36 1bqcA1 ARG 152 HB2 0.00 0.08 0.20 -0.04 1.90 2.13 1bqcA1 ARG 152 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 1bqcA1 ARG 152 HG2 -0.02 0.14 0.07 -0.04 1.67 1.82 1bqcA1 ARG 152 HG3 -0.02 -0.10 0.05 -0.04 1.67 1.56 1bqcA1 ARG 152 HD2 0.01 -0.03 0.06 -0.04 3.22 3.21 1bqcA1 ARG 152 HD3 0.04 0.19 0.04 -0.04 3.22 3.46 1bqcA1 ALA 153 H 0.04 0.51 -0.11 -0.55 8.40 8.29 1bqcA1 ALA 153 HA 0.02 0.03 0.43 -0.75 4.34 4.07 1bqcA1 ALA 153 HB3 0.02 -0.01 0.14 -0.04 1.41 1.53 1bqcA1 ALA 154 H 0.12 0.36 -0.37 -0.55 8.40 7.97 1bqcA1 ALA 154 HA 0.07 0.04 0.56 -0.75 4.34 4.25 1bqcA1 ALA 154 HB3 0.24 -0.03 0.14 -0.04 1.41 1.73 1bqcA1 GLY 155 H 0.07 0.42 -0.55 -0.55 8.43 7.83 1bqcA1 GLY 155 HA2 -0.01 0.04 0.24 -0.51 4.01 3.78 1bqcA1 GLY 155 HA3 -0.07 0.05 0.63 -0.51 4.01 4.11 1bqcA1 PHE 156 H 0.29 0.49 0.01 -0.55 8.34 8.58 1bqcA1 PHE 156 HA 0.12 0.00 0.50 -0.75 4.62 4.49 1bqcA1 PHE 156 HB2 0.00 0.08 -0.07 -0.04 3.15 3.12 1bqcA1 PHE 156 HB3 0.07 -0.08 -0.10 -0.04 3.06 2.91 1bqcA1 PHE 156 HD2 -0.08 0.08 -0.04 -0.04 7.28 7.20 1bqcA1 PHE 156 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 1bqcA1 PHE 156 HZ 0.06 0.19 -0.21 -0.04 7.32 7.32 1bqcA1 GLU 157 H 0.10 0.07 0.21 -0.55 8.60 8.43 1bqcA1 GLU 157 HA 0.04 0.21 0.90 -0.75 4.29 4.68 1bqcA1 GLU 157 HB2 -0.10 0.14 0.01 -0.04 2.09 2.10 1bqcA1 GLU 157 HB3 -0.05 -0.09 -0.00 -0.04 1.99 1.80 1bqcA1 GLU 157 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.09 1bqcA1 GLU 157 HG3 -0.03 0.14 -0.26 -0.04 2.34 2.15 1bqcA1 HIS 158 H 0.40 -0.08 0.02 -0.55 8.41 8.20 1bqcA1 HIS 158 HA 0.00 0.04 0.57 -0.75 4.63 4.49 1bqcA1 HIS 158 HB2 -0.02 -0.07 -0.14 -0.04 3.26 3.00 1bqcA1 HIS 158 HB3 -0.02 0.17 0.09 -0.04 3.20 3.38 1bqcA1 HIS 158 HD2 0.03 0.21 -0.06 -0.04 6.97 7.10 1bqcA1 HIS 158 HE1 0.00 -0.00 -0.18 -0.04 7.75 7.52 1bqcA1 THR 159 H 0.06 0.15 0.23 -0.55 8.28 8.17 1bqcA1 THR 159 HA 0.02 0.29 0.67 -0.75 4.39 4.62 1bqcA1 THR 159 HB 0.04 -0.08 0.01 -0.04 4.32 4.24 1bqcA1 THR 159 HG23 0.03 -0.03 -0.40 -0.04 1.22 0.77 1bqcA1 LEU 160 H -0.04 0.72 0.38 -0.55 8.37 8.89 1bqcA1 LEU 160 HA -0.13 0.18 0.93 -0.75 4.35 4.57 1bqcA1 LEU 160 HB2 -0.11 -0.04 0.11 -0.04 1.64 1.56 1bqcA1 LEU 160 HB3 -0.15 -0.08 0.04 -0.04 1.64 1.40 1bqcA1 LEU 160 HG -0.06 0.27 -0.03 -0.04 1.64 1.77 1bqcA1 LEU 160 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 1bqcA1 LEU 160 HD23 -0.23 -0.03 -0.16 -0.04 0.89 0.43 1bqcA1 VAL 161 H -0.10 0.72 0.28 -0.55 8.24 8.59 1bqcA1 VAL 161 HA -0.03 0.38 0.91 -0.75 4.13 4.63 1bqcA1 VAL 161 HB 0.03 -0.13 -0.11 -0.04 2.12 1.87 1bqcA1 VAL 161 HG13 0.09 -0.00 -0.31 -0.04 0.97 0.70 1bqcA1 VAL 161 HG23 0.03 0.02 -0.39 -0.04 0.95 0.56 1bqcA1 VAL 162 H -0.02 0.74 0.28 -0.55 8.24 8.70 1bqcA1 VAL 162 HA 0.09 0.02 1.06 -0.75 4.13 4.54 1bqcA1 VAL 162 HB 0.14 0.01 0.04 -0.04 2.12 2.27 1bqcA1 VAL 162 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1bqcA1 VAL 162 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 1bqcA1 ASP 163 H 0.19 0.13 0.16 -0.55 8.40 8.32 1bqcA1 ASP 163 HA 0.14 0.30 0.82 -0.75 4.63 5.14 1bqcA1 ASP 163 HB2 0.11 0.18 0.15 -0.04 2.71 3.11 1bqcA1 ASP 163 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.76 1bqcA1 ALA 164 H -0.00 0.25 0.28 -0.55 8.40 8.38 1bqcA1 ALA 164 HA -0.16 0.15 0.66 -0.75 4.34 4.24 1bqcA1 ALA 164 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 1bqcA1 PRO 165 HA 0.11 0.11 0.61 -0.51 4.44 4.75 1bqcA1 PRO 165 HB2 -0.15 0.02 0.11 -0.04 2.28 2.22 1bqcA1 PRO 165 HB3 0.01 0.12 0.10 -0.04 2.02 2.20 1bqcA1 PRO 165 HG2 -0.41 -0.11 -0.06 -0.04 2.03 1.42 1bqcA1 PRO 165 HG3 -0.56 0.13 0.03 -0.04 2.03 1.58 1bqcA1 PRO 165 HD2 -0.63 -0.01 0.17 -0.04 3.68 3.17 1bqcA1 PRO 165 HD3 -1.80 0.26 0.14 -0.04 3.65 2.22 1bqcA1 ASN 166 H -0.11 0.49 0.06 -0.55 8.53 8.43 1bqcA1 ASN 166 HA 0.01 0.15 0.12 -0.75 4.76 4.29 1bqcA1 ASN 166 HB2 -0.26 -0.13 0.17 -0.04 2.88 2.62 1bqcA1 ASN 166 HB3 -0.37 0.07 0.14 -0.04 2.79 2.59 1bqcA1 ASN 166 HD21 -0.80 0.09 -0.01 -0.04 7.03 6.27 1bqcA1 ASN 166 HD22 -0.37 0.03 0.01 -0.04 7.74 7.37 1bqcA1 TRP 167 H -0.17 0.70 0.21 -0.55 7.97 8.16 1bqcA1 TRP 167 HA 0.06 0.10 0.32 -0.75 4.62 4.35 1bqcA1 TRP 167 HB2 0.13 0.11 -0.12 -0.04 3.23 3.31 1bqcA1 TRP 167 HB3 0.07 0.03 0.16 -0.04 3.23 3.45 1bqcA1 TRP 167 HD1 0.18 -0.01 -0.29 -0.04 7.22 7.05 1bqcA1 TRP 167 HE1 0.10 -0.05 0.01 -0.04 10.20 10.22 1bqcA1 TRP 167 HE3 0.05 0.03 -0.04 -0.04 7.59 7.59 1bqcA1 TRP 167 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.42 1bqcA1 TRP 167 HZ3 0.06 0.07 -0.15 -0.04 7.13 7.07 1bqcA1 TRP 167 HH2 0.03 0.04 -0.04 -0.04 7.19 7.19 1bqcA1 GLY 168 H 0.05 0.18 -0.51 -0.55 8.43 7.61 1bqcA1 GLY 168 HA2 -0.10 0.07 0.36 -0.51 4.01 3.83 1bqcA1 GLY 168 HA3 -0.07 0.06 0.56 -0.51 4.01 4.05 1bqcA1 GLN 169 H 0.21 0.48 -0.44 -0.55 8.47 8.18 1bqcA1 GLN 169 HA 0.19 0.42 0.80 -0.75 4.36 5.01 1bqcA1 GLN 169 HB2 0.37 0.03 0.09 -0.04 2.15 2.60 1bqcA1 GLN 169 HB3 0.38 -0.08 0.12 -0.04 2.02 2.40 1bqcA1 GLN 169 HG2 0.37 0.27 -0.06 -0.04 2.40 2.94 1bqcA1 GLN 169 HG3 0.35 0.15 -0.03 -0.04 2.39 2.82 1bqcA1 GLN 169 HE21 0.14 -0.11 0.00 -0.04 6.97 6.97 1bqcA1 GLN 169 HE22 0.22 0.14 -0.00 -0.04 7.69 8.01 1bqcA1 ASP 170 H -0.04 0.45 -0.08 -0.55 8.40 8.18 1bqcA1 ASP 170 HA -0.22 -0.08 0.19 -0.75 4.63 3.76 1bqcA1 ASP 170 HB2 -0.08 0.09 -0.22 -0.04 2.71 2.46 1bqcA1 ASP 170 HB3 0.00 0.24 0.03 -0.04 2.70 2.93 1bqcA1 TRP 171 H -0.18 0.09 -0.18 -0.55 7.97 7.15 1bqcA1 TRP 171 HA -0.04 0.22 0.26 -0.75 4.62 4.32 1bqcA1 TRP 171 HB2 -0.05 0.07 0.11 -0.04 3.23 3.32 1bqcA1 TRP 171 HB3 -0.06 0.02 0.03 -0.04 3.23 3.19 1bqcA1 TRP 171 HD1 0.07 0.03 0.01 -0.04 7.22 7.29 1bqcA1 TRP 171 HE1 0.14 -0.03 -0.03 -0.04 10.20 10.23 1bqcA1 TRP 171 HE3 -0.01 0.06 -0.40 -0.04 7.59 7.20 1bqcA1 TRP 171 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.43 1bqcA1 TRP 171 HZ3 0.00 0.05 -0.07 -0.04 7.13 7.07 1bqcA1 TRP 171 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 1bqcA1 THR 172 H -0.64 -0.07 -0.35 -0.55 8.28 6.67 1bqcA1 THR 172 HA -0.05 0.22 0.55 -0.75 4.39 4.36 1bqcA1 THR 172 HB -0.25 0.10 0.04 -0.04 4.32 4.17 1bqcA1 THR 172 HG23 -1.04 0.00 -0.03 -0.04 1.22 0.11 1bqcA1 ASN 173 H -0.07 0.48 -0.42 -0.55 8.53 7.98 1bqcA1 ASN 173 HA 0.04 0.03 0.27 -0.75 4.76 4.35 1bqcA1 ASN 173 HB2 -0.02 0.18 -0.29 -0.04 2.88 2.72 1bqcA1 ASN 173 HB3 -0.06 -0.05 0.15 -0.04 2.79 2.79 1bqcA1 ASN 173 HD21 0.10 0.00 -0.05 -0.04 7.03 7.04 1bqcA1 ASN 173 HD22 0.05 0.01 -0.15 -0.04 7.74 7.62 1bqcA1 THR 174 H -0.23 -0.05 -0.35 -0.55 8.28 7.09 1bqcA1 THR 174 HA -0.14 0.20 0.30 -0.75 4.39 3.99 1bqcA1 THR 174 HB -0.39 -0.14 0.03 -0.04 4.32 3.78 1bqcA1 THR 174 HG23 -0.13 0.05 -0.13 -0.04 1.22 0.97 1bqcA1 MET 175 H -0.48 0.02 -0.08 -0.55 8.47 7.38 1bqcA1 MET 175 HA -1.09 0.11 0.33 -0.75 4.52 3.11 1bqcA1 MET 175 HB2 -1.20 -0.03 0.04 -0.04 2.15 0.92 1bqcA1 MET 175 HB3 -0.25 -0.03 0.04 -0.04 2.03 1.75 1bqcA1 MET 175 HG2 0.18 0.08 -0.29 -0.04 2.63 2.56 1bqcA1 MET 175 HG3 0.08 0.01 -0.06 -0.04 2.56 2.55 1bqcA1 MET 175 HE3 0.10 0.03 -0.29 -0.04 2.10 1.89 1bqcA1 ARG 176 H -0.05 -0.04 -0.34 -0.55 8.46 7.47 1bqcA1 ARG 176 HA -0.17 0.10 0.28 -0.75 4.34 3.79 1bqcA1 ARG 176 HB2 -0.09 -0.05 0.06 -0.04 1.90 1.79 1bqcA1 ARG 176 HB3 -0.16 0.07 0.08 -0.04 1.80 1.75 1bqcA1 ARG 176 HG2 -1.01 0.05 -0.19 -0.04 1.67 0.47 1bqcA1 ARG 176 HG3 -0.91 0.04 0.01 -0.04 1.67 0.77 1bqcA1 ARG 176 HD2 -0.19 -0.03 -0.01 -0.04 3.22 2.94 1bqcA1 ARG 176 HD3 -0.23 0.00 -0.03 -0.04 3.22 2.92 1bqcA1 ASN 177 H -0.14 0.45 -0.31 -0.55 8.53 7.97 1bqcA1 ASN 177 HA -0.10 0.17 0.60 -0.75 4.76 4.67 1bqcA1 ASN 177 HB2 -0.08 0.08 0.08 -0.04 2.88 2.93 1bqcA1 ASN 177 HB3 -0.05 -0.04 0.09 -0.04 2.79 2.75 1bqcA1 ASN 177 HD21 -0.08 -0.05 -0.01 -0.04 7.03 6.86 1bqcA1 ASN 177 HD22 -0.07 0.03 -0.00 -0.04 7.74 7.66 1bqcA1 ASN 178 H -0.03 0.31 -0.23 -0.55 8.53 8.03 1bqcA1 ASN 178 HA 0.06 0.16 0.86 -0.75 4.76 5.09 1bqcA1 ASN 178 HB2 0.32 0.08 0.06 -0.04 2.88 3.29 1bqcA1 ASN 178 HB3 0.23 -0.12 0.15 -0.04 2.79 3.01 1bqcA1 ASN 178 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.89 1bqcA1 ASN 178 HD22 0.00 0.30 0.07 -0.04 7.74 8.08 1bqcA1 ALA 179 H -0.07 0.45 -0.04 -0.55 8.40 8.20 1bqcA1 ALA 179 HA 0.12 -0.04 0.37 -0.75 4.34 4.03 1bqcA1 ALA 179 HB3 -0.79 0.05 0.05 -0.04 1.41 0.69 1bqcA1 ASP 180 H -0.04 0.16 -0.30 -0.55 8.40 7.66 1bqcA1 ASP 180 HA 0.08 0.14 0.39 -0.75 4.63 4.48 1bqcA1 ASP 180 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 1bqcA1 ASP 180 HB3 -0.04 0.09 0.04 -0.04 2.70 2.75 1bqcA1 GLN 181 H 0.08 0.16 -0.25 -0.55 8.47 7.91 1bqcA1 GLN 181 HA 0.07 0.07 0.35 -0.75 4.36 4.09 1bqcA1 GLN 181 HB2 0.06 -0.01 0.09 -0.04 2.15 2.24 1bqcA1 GLN 181 HB3 0.09 0.15 0.13 -0.04 2.02 2.35 1bqcA1 GLN 181 HG2 0.03 0.01 -0.27 -0.04 2.40 2.12 1bqcA1 GLN 181 HG3 0.03 0.01 -0.02 -0.04 2.39 2.38 1bqcA1 GLN 181 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 1bqcA1 GLN 181 HE22 0.00 0.03 -0.16 -0.04 7.69 7.52 1bqcA1 VAL 182 H 0.17 0.32 -0.20 -0.55 8.24 7.98 1bqcA1 VAL 182 HA 0.03 0.02 0.46 -0.75 4.13 3.89 1bqcA1 VAL 182 HB 0.44 0.10 0.10 -0.04 2.12 2.72 1bqcA1 VAL 182 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1bqcA1 VAL 182 HG23 -0.30 0.02 0.01 -0.04 0.95 0.64 1bqcA1 TYR 183 H 0.46 0.71 -0.03 -0.55 8.29 8.88 1bqcA1 TYR 183 HA 0.16 -0.02 0.33 -0.75 4.56 4.28 1bqcA1 TYR 183 HB2 0.48 -0.01 0.09 -0.04 3.06 3.58 1bqcA1 TYR 183 HB3 0.17 0.06 0.11 -0.04 2.98 3.28 1bqcA1 TYR 183 HD2 0.13 -0.04 -0.07 -0.04 7.15 7.13 1bqcA1 TYR 183 HE2 0.07 0.09 0.10 -0.04 6.85 7.07 1bqcA1 ALA 184 H 0.18 0.51 -0.23 -0.55 8.40 8.31 1bqcA1 ALA 184 HA 0.04 0.05 0.32 -0.75 4.34 4.00 1bqcA1 ALA 184 HB3 0.06 0.00 0.05 -0.04 1.41 1.49 1bqcA1 SER 185 H 0.02 0.30 -0.47 -0.55 8.46 7.77 1bqcA1 SER 185 HA -0.02 0.01 0.44 -0.75 4.49 4.16 1bqcA1 SER 185 HB2 -0.03 -0.10 0.13 -0.04 3.95 3.90 1bqcA1 SER 185 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 1bqcA1 ASP 186 H -0.13 0.50 -0.43 -0.55 8.40 7.80 1bqcA1 ASP 186 HA -0.09 0.13 0.79 -0.75 4.63 4.71 1bqcA1 ASP 186 HB2 -0.14 -0.00 -0.02 -0.04 2.71 2.50 1bqcA1 ASP 186 HB3 -0.30 0.11 0.15 -0.04 2.70 2.61 1bqcA1 PRO 187 HA -0.06 0.15 0.37 -0.51 4.44 4.40 1bqcA1 PRO 187 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1bqcA1 PRO 187 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 1bqcA1 PRO 187 HG2 -0.03 0.00 0.07 -0.04 2.03 2.04 1bqcA1 PRO 187 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 1bqcA1 PRO 187 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1bqcA1 PRO 187 HD3 -0.05 0.56 0.13 -0.04 3.65 4.25 1bqcA1 THR 188 H -0.07 0.03 -0.35 -0.55 8.28 7.34 1bqcA1 THR 188 HA -0.03 0.13 0.45 -0.75 4.39 4.19 1bqcA1 THR 188 HB -0.02 0.05 0.08 -0.04 4.32 4.40 1bqcA1 THR 188 HG23 -0.02 0.02 0.01 -0.04 1.22 1.18 1bqcA1 GLY 189 H -0.17 0.32 -0.27 -0.55 8.43 7.76 1bqcA1 GLY 189 HA2 -0.55 0.12 0.32 -0.51 4.01 3.39 1bqcA1 GLY 189 HA3 -0.03 0.12 0.47 -0.51 4.01 4.07 1bqcA1 ASN 190 H -0.06 0.02 -0.37 -0.55 8.53 7.57 1bqcA1 ASN 190 HA 0.07 0.13 0.60 -0.75 4.76 4.81 1bqcA1 ASN 190 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 1bqcA1 ASN 190 HB3 0.04 -0.01 0.11 -0.04 2.79 2.89 1bqcA1 ASN 190 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1bqcA1 ASN 190 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1bqcA1 THR 191 H 0.06 0.57 -0.15 -0.55 8.28 8.21 1bqcA1 THR 191 HA -0.07 0.23 0.92 -0.75 4.39 4.71 1bqcA1 THR 191 HB -0.11 0.04 -0.04 -0.04 4.32 4.17 1bqcA1 THR 191 HG23 -0.37 -0.03 -0.29 -0.04 1.22 0.49 1bqcA1 VAL 192 H -0.10 0.69 0.31 -0.55 8.24 8.59 1bqcA1 VAL 192 HA 0.01 0.23 0.76 -0.75 4.13 4.38 1bqcA1 VAL 192 HB 0.01 -0.08 -0.06 -0.04 2.12 1.95 1bqcA1 VAL 192 HG13 0.07 0.01 -0.36 -0.04 0.97 0.65 1bqcA1 VAL 192 HG23 0.05 0.01 -0.33 -0.04 0.95 0.63 1bqcA1 PHE 193 H 0.22 0.70 0.15 -0.55 8.34 8.86 1bqcA1 PHE 193 HA 0.20 0.11 0.76 -0.75 4.62 4.93 1bqcA1 PHE 193 HB2 0.18 0.17 0.08 -0.04 3.15 3.54 1bqcA1 PHE 193 HB3 0.21 -0.12 -0.03 -0.04 3.06 3.09 1bqcA1 PHE 193 HD2 0.40 0.17 -0.03 -0.04 7.28 7.77 1bqcA1 PHE 193 HE2 0.30 0.00 -0.07 -0.04 7.38 7.58 1bqcA1 PHE 193 HZ 0.30 0.00 -0.03 -0.04 7.32 7.55 1bqcA1 SER 194 H 0.26 0.53 0.29 -0.55 8.46 8.99 1bqcA1 SER 194 HA 0.11 0.35 1.09 -0.75 4.49 5.28 1bqcA1 SER 194 HB2 0.15 0.04 -0.29 -0.04 3.95 3.81 1bqcA1 SER 194 HB3 0.17 -0.09 -0.11 -0.04 3.93 3.86 1bqcA1 ILE 195 H 0.03 0.64 0.36 -0.55 8.25 8.73 1bqcA1 ILE 195 HA -0.04 0.12 0.93 -0.75 4.18 4.43 1bqcA1 ILE 195 HB -0.11 -0.01 -0.02 -0.04 1.89 1.71 1bqcA1 ILE 195 HG12 -0.93 -0.00 -0.10 -0.04 1.49 0.42 1bqcA1 ILE 195 HG13 -0.41 0.03 -0.22 -0.04 1.21 0.57 1bqcA1 ILE 195 HG23 -0.16 0.05 -0.03 -0.04 0.93 0.75 1bqcA1 ILE 195 HD13 -0.27 0.05 -0.06 -0.04 0.88 0.57 1bqcA1 HIS 196 H 0.06 0.64 0.28 -0.55 8.41 8.85 1bqcA1 HIS 196 HA -0.01 0.26 0.95 -0.75 4.63 5.07 1bqcA1 HIS 196 HB2 0.16 -0.02 -0.04 -0.04 3.26 3.32 1bqcA1 HIS 196 HB3 0.19 -0.03 -0.12 -0.04 3.20 3.20 1bqcA1 HIS 196 HD2 0.10 0.05 -0.73 -0.04 6.97 6.34 1bqcA1 HIS 196 HE1 0.14 -0.08 -0.11 -0.04 7.75 7.66 1bqcA1 MET 197 H -0.17 0.69 0.23 -0.55 8.47 8.68 1bqcA1 MET 197 HA -0.04 0.11 1.03 -0.75 4.52 4.87 1bqcA1 MET 197 HB2 -0.19 0.04 0.18 -0.04 2.15 2.15 1bqcA1 MET 197 HB3 -0.17 0.01 0.00 -0.04 2.03 1.83 1bqcA1 MET 197 HG2 -1.51 0.02 -0.13 -0.04 2.63 0.97 1bqcA1 MET 197 HG3 -0.47 -0.01 -0.30 -0.04 2.56 1.74 1bqcA1 MET 197 HE3 -0.53 0.02 -0.05 -0.04 2.10 1.49 1bqcA1 TYR 198 H 0.32 0.12 -0.01 -0.55 8.29 8.17 1bqcA1 TYR 198 HA 0.07 0.19 0.71 -0.75 4.56 4.78 1bqcA1 TYR 198 HB2 0.08 -0.01 0.06 -0.04 3.06 3.15 1bqcA1 TYR 198 HB3 0.02 0.08 0.16 -0.04 2.98 3.19 1bqcA1 TYR 198 HD2 0.05 0.04 -0.15 -0.04 7.15 7.04 1bqcA1 TYR 198 HE2 -0.02 0.04 -0.20 -0.04 6.85 6.63 1bqcA1 GLY 199 H 0.17 0.22 0.11 -0.55 8.43 8.38 1bqcA1 GLY 199 HA2 0.03 0.22 0.03 -0.51 4.01 3.77 1bqcA1 GLY 199 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1bqcA1 VAL 200 H 0.09 0.02 -0.29 -0.55 8.24 7.51 1bqcA1 VAL 200 HA -0.16 0.09 0.47 -0.75 4.13 3.78 1bqcA1 VAL 200 HB -0.08 -0.02 0.03 -0.04 2.12 2.01 1bqcA1 VAL 200 HG13 -0.56 0.03 -0.08 -0.04 0.97 0.31 1bqcA1 VAL 200 HG23 0.08 -0.02 0.01 -0.04 0.95 0.98 1bqcA1 TYR 201 H 0.11 0.47 -0.39 -0.55 8.29 7.93 1bqcA1 TYR 201 HA -0.00 0.11 0.66 -0.75 4.56 4.58 1bqcA1 TYR 201 HB2 -0.02 0.07 0.00 -0.04 3.06 3.07 1bqcA1 TYR 201 HB3 -0.03 -0.02 0.08 -0.04 2.98 2.97 1bqcA1 TYR 201 HD2 -0.01 -0.13 -0.11 -0.04 7.15 6.86 1bqcA1 TYR 201 HE2 -0.07 0.08 -0.01 -0.04 6.85 6.81 1bqcA1 SER 202 H -0.03 0.33 -0.36 -0.55 8.46 7.85 1bqcA1 SER 202 HA 0.02 0.10 0.64 -0.75 4.49 4.49 1bqcA1 SER 202 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 1bqcA1 SER 202 HB3 -0.02 0.28 0.05 -0.04 3.93 4.19 1bqcA1 GLN 203 H -0.01 0.13 -0.10 -0.55 8.47 7.95 1bqcA1 GLN 203 HA 0.01 0.21 0.89 -0.75 4.36 4.71 1bqcA1 GLN 203 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 1bqcA1 GLN 203 HB3 0.01 -0.14 -0.00 -0.04 2.02 1.85 1bqcA1 GLN 203 HG2 -0.02 0.03 -0.08 -0.04 2.40 2.29 1bqcA1 GLN 203 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 1bqcA1 GLN 203 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 1bqcA1 GLN 203 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.61 1bqcA1 ALA 204 H 0.02 0.24 0.18 -0.55 8.40 8.29 1bqcA1 ALA 204 HA 0.04 0.08 0.30 -0.75 4.34 4.01 1bqcA1 ALA 204 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 1bqcA1 SER 205 H 0.03 0.10 -0.14 -0.55 8.46 7.90 1bqcA1 SER 205 HA 0.04 0.11 0.40 -0.75 4.49 4.29 1bqcA1 SER 205 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 1bqcA1 SER 205 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1bqcA1 THR 206 H 0.05 0.11 -0.31 -0.55 8.28 7.59 1bqcA1 THR 206 HA 0.10 0.08 0.48 -0.75 4.39 4.30 1bqcA1 THR 206 HB 0.03 0.06 0.12 -0.04 4.32 4.49 1bqcA1 THR 206 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1bqcA1 ILE 207 H 0.14 0.37 -0.14 -0.55 8.25 8.07 1bqcA1 ILE 207 HA 0.20 0.04 0.44 -0.75 4.18 4.11 1bqcA1 ILE 207 HB 0.07 0.07 0.13 -0.04 1.89 2.12 1bqcA1 ILE 207 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.48 1bqcA1 ILE 207 HG13 0.23 -0.03 -0.03 -0.04 1.21 1.34 1bqcA1 ILE 207 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.64 1bqcA1 ILE 207 HD13 0.05 0.02 -0.11 -0.04 0.88 0.79 1bqcA1 THR 208 H 0.08 0.62 -0.04 -0.55 8.28 8.39 1bqcA1 THR 208 HA 0.06 0.04 0.32 -0.75 4.39 4.06 1bqcA1 THR 208 HB 0.05 0.04 0.12 -0.04 4.32 4.49 1bqcA1 THR 208 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1bqcA1 SER 209 H 0.11 0.50 -0.22 -0.55 8.46 8.31 1bqcA1 SER 209 HA 0.08 0.02 0.33 -0.75 4.49 4.17 1bqcA1 SER 209 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 1bqcA1 SER 209 HB3 0.13 0.06 0.12 -0.04 3.93 4.20 1bqcA1 TYR 210 H 0.27 0.43 -0.28 -0.55 8.29 8.16 1bqcA1 TYR 210 HA 0.16 0.00 0.42 -0.75 4.56 4.39 1bqcA1 TYR 210 HB2 0.21 0.12 0.15 -0.04 3.06 3.50 1bqcA1 TYR 210 HB3 0.05 0.06 0.11 -0.04 2.98 3.16 1bqcA1 TYR 210 HD2 0.03 0.04 -0.14 -0.04 7.15 7.04 1bqcA1 TYR 210 HE2 -0.19 -0.04 -0.06 -0.04 6.85 6.52 1bqcA1 LEU 211 H 0.19 0.57 -0.05 -0.55 8.37 8.53 1bqcA1 LEU 211 HA 0.14 0.02 0.28 -0.75 4.35 4.04 1bqcA1 LEU 211 HB2 0.07 0.03 0.07 -0.04 1.64 1.77 1bqcA1 LEU 211 HB3 0.05 0.05 -0.02 -0.04 1.64 1.68 1bqcA1 LEU 211 HG 0.06 0.18 0.03 -0.04 1.64 1.86 1bqcA1 LEU 211 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1bqcA1 LEU 211 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1bqcA1 GLU 212 H 0.10 0.65 -0.10 -0.55 8.60 8.70 1bqcA1 GLU 212 HA 0.05 0.05 0.36 -0.75 4.29 3.99 1bqcA1 GLU 212 HB2 0.06 0.09 0.10 -0.04 2.09 2.30 1bqcA1 GLU 212 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1bqcA1 GLU 212 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1bqcA1 GLU 212 HG3 0.05 0.06 0.07 -0.04 2.34 2.47 1bqcA1 HIS 213 H 0.15 0.44 -0.32 -0.55 8.41 8.14 1bqcA1 HIS 213 HA -0.07 -0.02 0.34 -0.75 4.63 4.13 1bqcA1 HIS 213 HB2 -0.09 0.02 0.13 -0.04 3.26 3.28 1bqcA1 HIS 213 HB3 -0.11 0.15 0.18 -0.04 3.20 3.38 1bqcA1 HIS 213 HD2 -1.07 -0.02 -0.18 -0.04 6.97 5.66 1bqcA1 HIS 213 HE1 -0.17 -0.04 -0.03 -0.04 7.75 7.47 1bqcA1 PHE 214 H 0.37 0.37 -0.16 -0.55 8.34 8.36 1bqcA1 PHE 214 HA -0.11 -0.04 0.53 -0.75 4.62 4.25 1bqcA1 PHE 214 HB2 0.01 0.08 0.14 -0.04 3.15 3.34 1bqcA1 PHE 214 HB3 0.02 0.29 -0.01 -0.04 3.06 3.32 1bqcA1 PHE 214 HD2 -0.09 0.23 -0.09 -0.04 7.28 7.29 1bqcA1 PHE 214 HE2 -0.60 -0.08 -0.08 -0.04 7.38 6.57 1bqcA1 PHE 214 HZ -0.15 -0.16 -0.31 -0.04 7.32 6.66 1bqcA1 VAL 215 H 0.11 0.48 -0.01 -0.55 8.24 8.27 1bqcA1 VAL 215 HA 0.04 0.11 0.35 -0.75 4.13 3.88 1bqcA1 VAL 215 HB 0.03 -0.07 0.14 -0.04 2.12 2.18 1bqcA1 VAL 215 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1bqcA1 VAL 215 HG23 0.05 0.04 0.04 -0.04 0.95 1.04 1bqcA1 ASN 216 H -0.04 0.72 -0.04 -0.55 8.53 8.64 1bqcA1 ASN 216 HA -0.04 0.02 0.44 -0.75 4.76 4.41 1bqcA1 ASN 216 HB2 -0.11 0.11 0.12 -0.04 2.88 2.96 1bqcA1 ASN 216 HB3 -0.08 -0.09 0.04 -0.04 2.79 2.62 1bqcA1 ASN 216 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.87 1bqcA1 ASN 216 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.58 1bqcA1 ALA 217 H -0.21 0.39 -0.32 -0.55 8.40 7.72 1bqcA1 ALA 217 HA -0.15 0.07 0.68 -0.75 4.34 4.19 1bqcA1 ALA 217 HB3 -0.36 -0.03 0.10 -0.04 1.41 1.08 1bqcA1 GLY 218 H -0.07 0.44 -0.27 -0.55 8.43 7.99 1bqcA1 GLY 218 HA2 -0.03 0.10 0.25 -0.51 4.01 3.82 1bqcA1 GLY 218 HA3 -0.06 -0.01 0.48 -0.51 4.01 3.91 1bqcA1 LEU 219 H -0.09 0.38 -0.06 -0.55 8.37 8.05 1bqcA1 LEU 219 HA -0.10 0.12 0.73 -0.75 4.35 4.35 1bqcA1 LEU 219 HB2 -0.20 -0.04 0.16 -0.04 1.64 1.52 1bqcA1 LEU 219 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.60 1bqcA1 LEU 219 HG -0.24 0.09 -0.18 -0.04 1.64 1.27 1bqcA1 LEU 219 HD13 -0.62 -0.03 -0.03 -0.04 0.93 0.20 1bqcA1 LEU 219 HD23 -0.17 -0.03 -0.17 -0.04 0.89 0.49 1bqcA1 PRO 220 HA 0.12 0.32 0.49 -0.51 4.44 4.86 1bqcA1 PRO 220 HB2 0.13 -0.14 -0.05 -0.04 2.28 2.18 1bqcA1 PRO 220 HB3 0.09 0.05 -0.17 -0.04 2.02 1.96 1bqcA1 PRO 220 HG2 0.20 0.14 0.28 -0.04 2.03 2.61 1bqcA1 PRO 220 HG3 0.12 0.05 0.11 -0.04 2.03 2.27 1bqcA1 PRO 220 HD2 0.10 -0.04 0.25 -0.04 3.68 3.95 1bqcA1 PRO 220 HD3 -0.23 0.31 0.30 -0.04 3.65 3.98 1bqcA1 LEU 221 H 0.10 0.32 0.26 -0.55 8.37 8.51 1bqcA1 LEU 221 HA 0.12 0.25 0.98 -0.75 4.35 4.95 1bqcA1 LEU 221 HB2 -0.03 0.06 -0.29 -0.04 1.64 1.34 1bqcA1 LEU 221 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1bqcA1 LEU 221 HG -0.09 0.02 -0.28 -0.04 1.64 1.24 1bqcA1 LEU 221 HD13 -0.53 -0.01 -0.17 -0.04 0.93 0.18 1bqcA1 LEU 221 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 1bqcA1 ILE 222 H 0.05 0.60 0.38 -0.55 8.25 8.74 1bqcA1 ILE 222 HA 0.02 0.28 0.76 -0.75 4.18 4.49 1bqcA1 ILE 222 HB 0.06 0.02 -0.27 -0.04 1.89 1.66 1bqcA1 ILE 222 HG12 0.09 0.14 -0.16 -0.04 1.49 1.52 1bqcA1 ILE 222 HG13 0.11 -0.20 -0.35 -0.04 1.21 0.73 1bqcA1 ILE 222 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 1bqcA1 ILE 222 HD13 0.11 -0.01 -0.29 -0.04 0.88 0.65 1bqcA1 ILE 223 H 0.05 0.83 0.13 -0.55 8.25 8.71 1bqcA1 ILE 223 HA 0.01 0.14 0.85 -0.75 4.18 4.43 1bqcA1 ILE 223 HB -0.01 -0.00 0.23 -0.04 1.89 2.07 1bqcA1 ILE 223 HG12 -0.15 -0.07 -0.05 -0.04 1.49 1.18 1bqcA1 ILE 223 HG13 -0.05 -0.04 -0.22 -0.04 1.21 0.85 1bqcA1 ILE 223 HG23 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1bqcA1 ILE 223 HD13 -0.11 0.05 -0.07 -0.04 0.88 0.71 1bqcA1 GLY 224 H 0.19 0.27 -0.03 -0.55 8.43 8.31 1bqcA1 GLY 224 HA2 0.17 0.04 0.21 -0.51 4.01 3.92 1bqcA1 GLY 224 HA3 0.24 -0.06 0.09 -0.51 4.01 3.76 1bqcA1 GLU 225 H 0.06 0.31 -0.03 -0.55 8.60 8.39 1bqcA1 GLU 225 HA 0.13 0.38 0.31 -0.75 4.29 4.36 1bqcA1 GLU 225 HB2 -0.59 -0.13 -0.05 -0.04 2.09 1.27 1bqcA1 GLU 225 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.89 1bqcA1 GLU 225 HG2 0.29 0.11 0.04 -0.04 2.34 2.73 1bqcA1 GLU 225 HG3 -0.60 -0.03 -0.34 -0.04 2.34 1.33 1bqcA1 PHE 226 H 0.00 0.29 0.27 -0.55 8.34 8.35 1bqcA1 PHE 226 HA -0.61 0.13 0.46 -0.75 4.62 3.85 1bqcA1 PHE 226 HB2 -0.15 0.08 0.22 -0.04 3.15 3.27 1bqcA1 PHE 226 HB3 -0.15 0.03 0.09 -0.04 3.06 2.99 1bqcA1 PHE 226 HD2 0.04 0.10 -0.23 -0.04 7.28 7.15 1bqcA1 PHE 226 HE2 0.04 -0.02 -0.23 -0.04 7.38 7.13 1bqcA1 PHE 226 HZ -0.60 0.09 -0.11 -0.04 7.32 6.66 1bqcA1 GLY 227 H -0.14 0.33 0.19 -0.55 8.43 8.27 1bqcA1 GLY 227 HA2 -0.26 0.27 0.89 -0.51 4.01 4.39 1bqcA1 GLY 227 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.82 1bqcA1 HIS 228 H -0.88 0.12 0.16 -0.55 8.41 7.28 1bqcA1 HIS 228 HA -0.16 0.25 1.02 -0.75 4.63 4.98 1bqcA1 HIS 228 HB2 -0.14 -0.08 0.13 -0.04 3.26 3.13 1bqcA1 HIS 228 HB3 -0.90 0.12 -0.07 -0.04 3.20 2.31 1bqcA1 HIS 228 HD2 -2.58 0.09 0.01 -0.04 6.97 4.45 1bqcA1 HIS 228 HE1 -0.00 0.06 -0.17 -0.04 7.75 7.60 1bqcA1 ASP 229 H 0.10 0.09 0.20 -0.55 8.40 8.24 1bqcA1 ASP 229 HA -0.06 0.14 0.12 -0.75 4.63 4.07 1bqcA1 ASP 229 HB2 -0.08 0.06 0.13 -0.04 2.71 2.79 1bqcA1 ASP 229 HB3 -0.00 -0.00 0.16 -0.04 2.70 2.82 1bqcA1 HIS 230 H 0.43 0.05 -0.38 -0.55 8.41 7.97 1bqcA1 HIS 230 HA -0.06 0.22 0.81 -0.75 4.63 4.84 1bqcA1 HIS 230 HB2 0.20 -0.04 0.01 -0.04 3.26 3.40 1bqcA1 HIS 230 HB3 -0.00 0.00 0.15 -0.04 3.20 3.30 1bqcA1 HIS 230 HD2 0.02 -0.05 -0.06 -0.04 6.97 6.83 1bqcA1 HIS 230 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 1bqcA1 SER 231 H -0.27 0.41 -0.11 -0.55 8.46 7.94 1bqcA1 ASP 232 H -0.24 0.15 0.14 -0.55 8.40 7.90 1bqcA1 ASP 232 HA -0.13 0.04 0.35 -0.75 4.63 4.14 1bqcA1 ASP 232 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 1bqcA1 ASP 232 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.78 1bqcA1 GLY 233 H -0.09 0.18 0.16 -0.55 8.43 8.14 1bqcA1 GLY 233 HA2 -0.06 0.03 0.38 -0.51 4.01 3.85 1bqcA1 GLY 233 HA3 -0.02 -0.07 0.76 -0.51 4.01 4.17 1bqcA1 ASN 234 H -0.08 0.67 -0.32 -0.55 8.53 8.26 1bqcA1 ASN 234 HA -0.09 0.05 0.21 -0.75 4.76 4.17 1bqcA1 ASN 234 HB2 -0.06 0.09 0.19 -0.04 2.88 3.06 1bqcA1 ASN 234 HB3 -0.08 0.01 0.18 -0.04 2.79 2.85 1bqcA1 ASN 234 HD21 -0.13 -0.11 -0.04 -0.04 7.03 6.71 1bqcA1 ASN 234 HD22 -0.16 0.54 0.15 -0.04 7.74 8.23 1bqcA1 PRO 235 HA 0.06 0.15 -0.12 -0.51 4.44 4.02 1bqcA1 PRO 235 HB2 0.06 0.07 -0.33 -0.04 2.28 2.04 1bqcA1 PRO 235 HB3 0.08 0.11 -0.30 -0.04 2.02 1.87 1bqcA1 PRO 235 HG2 -0.03 -0.04 -0.61 -0.04 2.03 1.30 1bqcA1 PRO 235 HG3 0.10 -0.08 -0.12 -0.04 2.03 1.89 1bqcA1 PRO 235 HD2 -0.05 0.18 -0.17 -0.04 3.68 3.60 1bqcA1 PRO 235 HD3 0.06 0.01 -0.47 -0.04 3.65 3.20 1bqcA1 ASP 236 H 0.05 0.52 0.16 -0.55 8.40 8.58 1bqcA1 ASP 236 HA 0.02 0.06 0.64 -0.75 4.63 4.60 1bqcA1 ASP 236 HB2 0.02 0.31 0.14 -0.04 2.71 3.13 1bqcA1 ASP 236 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1bqcA1 GLU 237 H 0.08 0.25 0.16 -0.55 8.60 8.54 1bqcA1 GLU 237 HA 0.10 0.10 0.34 -0.75 4.29 4.08 1bqcA1 GLU 237 HB2 0.50 0.07 0.05 -0.04 2.09 2.67 1bqcA1 GLU 237 HB3 0.23 0.18 0.22 -0.04 1.99 2.58 1bqcA1 GLU 237 HG2 0.20 0.07 -0.23 -0.04 2.34 2.34 1bqcA1 GLU 237 HG3 0.42 0.07 -0.06 -0.04 2.34 2.73 1bqcA1 ASP 238 H 0.06 0.06 -0.14 -0.55 8.40 7.83 1bqcA1 ASP 238 HA 0.04 0.19 0.41 -0.75 4.63 4.51 1bqcA1 ASP 238 HB2 0.03 -0.08 0.06 -0.04 2.71 2.68 1bqcA1 ASP 238 HB3 0.03 0.07 -0.04 -0.04 2.70 2.72 1bqcA1 THR 239 H 0.01 0.09 -0.24 -0.55 8.28 7.59 1bqcA1 THR 239 HA -0.01 0.10 0.53 -0.75 4.39 4.25 1bqcA1 THR 239 HB 0.00 0.10 0.08 -0.04 4.32 4.46 1bqcA1 THR 239 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1bqcA1 ILE 240 H -0.07 0.46 -0.09 -0.55 8.25 8.01 1bqcA1 ILE 240 HA -0.16 0.00 0.36 -0.75 4.18 3.63 1bqcA1 ILE 240 HB -0.32 0.05 0.12 -0.04 1.89 1.70 1bqcA1 ILE 240 HG12 -0.18 -0.04 -0.01 -0.04 1.49 1.22 1bqcA1 ILE 240 HG13 -0.07 0.10 0.01 -0.04 1.21 1.20 1bqcA1 ILE 240 HG23 -0.82 0.01 -0.15 -0.04 0.93 -0.07 1bqcA1 ILE 240 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 1bqcA1 MET 241 H -0.17 0.61 -0.14 -0.55 8.47 8.22 1bqcA1 MET 241 HA -0.31 0.07 0.40 -0.75 4.52 3.92 1bqcA1 MET 241 HB2 -0.06 0.02 0.08 -0.04 2.15 2.15 1bqcA1 MET 241 HB3 -0.09 0.18 -0.00 -0.04 2.03 2.08 1bqcA1 MET 241 HG2 -0.72 -0.00 -0.05 -0.04 2.63 1.82 1bqcA1 MET 241 HG3 -0.28 -0.07 0.03 -0.04 2.56 2.20 1bqcA1 MET 241 HE3 -0.02 0.07 -0.19 -0.04 2.10 1.92 1bqcA1 ALA 242 H -0.04 0.47 -0.15 -0.55 8.40 8.13 1bqcA1 ALA 242 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1bqcA1 ALA 242 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1bqcA1 GLU 243 H -0.03 0.65 -0.13 -0.55 8.60 8.55 1bqcA1 GLU 243 HA 0.00 0.01 0.53 -0.75 4.29 4.08 1bqcA1 GLU 243 HB2 -0.03 0.11 0.08 -0.04 2.09 2.21 1bqcA1 GLU 243 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 1bqcA1 GLU 243 HG2 -0.00 0.02 0.07 -0.04 2.34 2.39 1bqcA1 GLU 243 HG3 0.01 -0.11 -0.03 -0.04 2.34 2.16 1bqcA1 ALA 244 H -0.04 0.56 -0.15 -0.55 8.40 8.22 1bqcA1 ALA 244 HA 0.00 -0.03 0.39 -0.75 4.34 3.94 1bqcA1 ALA 244 HB3 0.09 0.08 0.02 -0.04 1.41 1.56 1bqcA1 GLU 245 H 0.04 0.46 -0.23 -0.55 8.60 8.32 1bqcA1 GLU 245 HA 0.00 0.07 0.55 -0.75 4.29 4.16 1bqcA1 GLU 245 HB2 0.06 0.14 0.19 -0.04 2.09 2.44 1bqcA1 GLU 245 HB3 0.02 0.05 0.20 -0.04 1.99 2.23 1bqcA1 GLU 245 HG2 0.03 -0.09 0.04 -0.04 2.34 2.28 1bqcA1 GLU 245 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 1bqcA1 ARG 246 H 0.01 0.53 -0.04 -0.55 8.46 8.41 1bqcA1 ARG 246 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1bqcA1 ARG 246 HB2 0.01 0.00 0.13 -0.04 1.90 2.01 1bqcA1 ARG 246 HB3 0.01 0.00 0.19 -0.04 1.80 1.96 1bqcA1 ARG 246 HG2 0.01 0.04 -0.20 -0.04 1.67 1.48 1bqcA1 ARG 246 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1bqcA1 ARG 246 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1bqcA1 ARG 246 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1bqcA1 LEU 247 H 0.01 0.61 -0.15 -0.55 8.37 8.29 1bqcA1 LEU 247 HA 0.01 0.08 0.58 -0.75 4.35 4.27 1bqcA1 LEU 247 HB2 0.01 0.07 0.03 -0.04 1.64 1.72 1bqcA1 LEU 247 HB3 0.02 -0.02 0.07 -0.04 1.64 1.66 1bqcA1 LEU 247 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 1bqcA1 LEU 247 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.76 1bqcA1 LEU 247 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1bqcA1 LYS 248 H -0.01 0.30 -0.57 -0.55 8.42 7.58 1bqcA1 LYS 248 HA -0.04 0.07 0.33 -0.75 4.32 3.93 1bqcA1 LYS 248 HB2 -0.03 0.09 0.10 -0.04 1.87 2.00 1bqcA1 LYS 248 HB3 -0.05 -0.10 0.17 -0.04 1.79 1.77 1bqcA1 LYS 248 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1bqcA1 LYS 248 HG3 -0.01 0.11 -0.18 -0.04 1.46 1.33 1bqcA1 LYS 248 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1bqcA1 LYS 248 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1bqcA1 LYS 248 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 1bqcA1 LYS 248 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1bqcA1 LEU 249 H -0.02 0.67 0.11 -0.55 8.37 8.58 1bqcA1 LEU 249 HA -0.04 0.19 1.00 -0.75 4.35 4.75 1bqcA1 LEU 249 HB2 -0.00 -0.11 0.02 -0.04 1.64 1.50 1bqcA1 LEU 249 HB3 -0.00 0.01 0.03 -0.04 1.64 1.63 1bqcA1 LEU 249 HG 0.01 0.01 -0.32 -0.04 1.64 1.30 1bqcA1 LEU 249 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.77 1bqcA1 LEU 249 HD23 0.02 0.07 0.01 -0.04 0.89 0.95 1bqcA1 GLY 250 H -0.05 0.17 0.26 -0.55 8.43 8.26 1bqcA1 GLY 250 HA2 -0.19 0.38 0.53 -0.51 4.01 4.21 1bqcA1 GLY 250 HA3 -0.09 -0.15 0.36 -0.51 4.01 3.62 1bqcA1 TYR 251 H -0.25 0.70 0.24 -0.55 8.29 8.44 1bqcA1 TYR 251 HA 0.03 0.13 0.68 -0.75 4.56 4.64 1bqcA1 TYR 251 HB2 -0.01 -0.07 0.03 -0.04 3.06 2.96 1bqcA1 TYR 251 HB3 -0.12 0.06 -0.13 -0.04 2.98 2.75 1bqcA1 TYR 251 HD2 0.06 -0.02 -0.29 -0.04 7.15 6.85 1bqcA1 TYR 251 HE2 -0.05 0.06 0.00 -0.04 6.85 6.81 1bqcA1 ILE 252 H 0.38 0.66 0.08 -0.55 8.25 8.82 1bqcA1 ILE 252 HA 0.19 0.25 0.56 -0.75 4.18 4.43 1bqcA1 ILE 252 HB 0.19 0.08 -0.01 -0.04 1.89 2.10 1bqcA1 ILE 252 HG12 0.08 0.00 -0.34 -0.04 1.49 1.19 1bqcA1 ILE 252 HG13 0.12 -0.05 -0.67 -0.04 1.21 0.57 1bqcA1 ILE 252 HG23 0.12 -0.03 -0.41 -0.04 0.93 0.56 1bqcA1 ILE 252 HD13 0.13 -0.02 -0.24 -0.04 0.88 0.70 1bqcA1 GLY 253 H 0.05 0.52 0.24 -0.55 8.43 8.69 1bqcA1 GLY 253 HA2 -0.48 0.05 0.69 -0.51 4.01 3.76 1bqcA1 GLY 253 HA3 -0.38 0.06 0.31 -0.51 4.01 3.49 1bqcA1 TRP 254 H 0.28 0.58 0.35 -0.55 7.97 8.63 1bqcA1 TRP 254 HA 0.13 0.02 0.95 -0.75 4.62 4.96 1bqcA1 TRP 254 HB2 0.15 -0.02 0.04 -0.04 3.23 3.36 1bqcA1 TRP 254 HB3 0.25 0.02 0.13 -0.04 3.23 3.58 1bqcA1 TRP 254 HD1 0.09 0.01 -0.25 -0.04 7.22 7.04 1bqcA1 TRP 254 HE1 0.06 -0.07 -0.10 -0.04 10.20 10.05 1bqcA1 TRP 254 HE3 0.14 0.09 -0.03 -0.04 7.59 7.76 1bqcA1 TRP 254 HZ2 0.27 -0.03 -0.07 -0.04 7.44 7.56 1bqcA1 TRP 254 HZ3 0.24 0.01 -0.10 -0.04 7.13 7.23 1bqcA1 TRP 254 HH2 0.17 -0.05 -0.09 -0.04 7.19 7.19 1bqcA1 SER 255 H 0.12 0.73 0.29 -0.55 8.46 9.05 1bqcA1 SER 255 HA -0.31 0.14 0.43 -0.75 4.49 4.00 1bqcA1 SER 255 HB2 -0.94 0.09 0.12 -0.04 3.95 3.18 1bqcA1 SER 255 HB3 -2.86 -0.06 0.10 -0.04 3.93 1.06 1bqcA1 TRP 256 H -0.03 0.68 0.34 -0.55 7.97 8.41 1bqcA1 TRP 256 HA -0.20 0.06 0.37 -0.75 4.62 4.10 1bqcA1 TRP 256 HB2 -0.11 0.11 0.09 -0.04 3.23 3.28 1bqcA1 TRP 256 HB3 -0.05 -0.09 0.22 -0.04 3.23 3.27 1bqcA1 TRP 256 HD1 0.16 -0.03 -0.09 -0.04 7.22 7.22 1bqcA1 TRP 256 HE1 -0.02 0.02 -0.13 -0.04 10.20 10.03 1bqcA1 TRP 256 HE3 -0.03 -0.01 -0.05 -0.04 7.59 7.46 1bqcA1 TRP 256 HZ2 -0.07 -0.06 -0.18 -0.04 7.44 7.09 1bqcA1 TRP 256 HZ3 -0.37 0.08 -0.10 -0.04 7.13 6.70 1bqcA1 TRP 256 HH2 -0.10 0.17 -0.16 -0.04 7.19 7.06 1bqcA1 SER 257 H -0.26 0.31 0.11 -0.55 8.46 8.06 1bqcA1 SER 257 HA -0.57 0.10 0.48 -0.75 4.49 3.74 1bqcA1 SER 257 HB2 -1.36 0.14 -0.22 -0.04 3.95 2.47 1bqcA1 SER 257 HB3 -2.80 0.04 -0.05 -0.04 3.93 1.07 1bqcA1 GLY 258 H -0.51 0.14 0.17 -0.55 8.43 7.69 1bqcA1 GLY 258 HA2 -0.11 0.06 0.30 -0.51 4.01 3.74 1bqcA1 GLY 258 HA3 -0.31 0.09 0.27 -0.51 4.01 3.54 1bqcA1 ASN 259 H -0.08 0.01 -0.29 -0.55 8.53 7.62 1bqcA1 ASN 259 HA 0.14 0.04 0.36 -0.75 4.76 4.54 1bqcA1 ASN 259 HB2 -0.03 -0.03 -0.26 -0.04 2.88 2.53 1bqcA1 ASN 259 HB3 0.00 -0.10 -0.29 -0.04 2.79 2.36 1bqcA1 ASN 259 HD21 -0.03 0.06 -0.34 -0.04 7.03 6.67 1bqcA1 ASN 259 HD22 -0.04 -0.06 -0.46 -0.04 7.74 7.15 1bqcA1 GLY 260 H 0.03 0.05 0.13 -0.55 8.43 8.10 1bqcA1 GLY 260 HA2 0.03 0.21 0.50 -0.51 4.01 4.24 1bqcA1 GLY 260 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 1bqcA1 GLY 261 H -0.00 0.19 0.14 -0.55 8.43 8.21 1bqcA1 GLY 261 HA2 0.01 0.09 0.34 -0.51 4.01 3.95 1bqcA1 GLY 261 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1bqcA1 GLY 262 H -0.02 0.06 -0.16 -0.55 8.43 7.76 1bqcA1 GLY 262 HA2 0.03 0.14 0.56 -0.51 4.01 4.23 1bqcA1 GLY 262 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1bqcA1 VAL 263 H -0.07 0.58 -0.19 -0.55 8.24 8.01 1bqcA1 VAL 263 HA -0.72 0.18 0.79 -0.75 4.13 3.63 1bqcA1 VAL 263 HB -0.09 -0.01 0.05 -0.04 2.12 2.03 1bqcA1 VAL 263 HG13 -0.18 -0.00 0.06 -0.04 0.97 0.80 1bqcA1 VAL 263 HG23 -0.15 -0.01 -0.23 -0.04 0.95 0.52 1bqcA1 GLU 264 H -0.07 0.33 -0.18 -0.55 8.60 8.14 1bqcA1 GLU 264 HA -0.05 0.01 -0.05 -0.75 4.29 3.44 1bqcA1 GLU 264 HB2 0.04 0.07 0.05 -0.04 2.09 2.21 1bqcA1 GLU 264 HB3 0.06 0.03 -0.13 -0.04 1.99 1.92 1bqcA1 GLU 264 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1bqcA1 GLU 264 HG3 0.01 0.14 -0.11 -0.04 2.34 2.35 1bqcA1 TYR 265 H -0.06 0.10 -0.28 -0.55 8.29 7.50 1bqcA1 TYR 265 HA 0.09 0.09 0.52 -0.75 4.56 4.51 1bqcA1 TYR 265 HB2 0.14 0.01 0.07 -0.04 3.06 3.23 1bqcA1 TYR 265 HB3 0.05 0.02 0.08 -0.04 2.98 3.10 1bqcA1 TYR 265 HD2 -0.19 -0.00 -0.15 -0.04 7.15 6.76 1bqcA1 TYR 265 HE2 -0.16 0.19 0.12 -0.04 6.85 6.95 1bqcA1 LEU 266 H -0.41 0.83 -0.17 -0.55 8.37 8.07 1bqcA1 LEU 266 HA -0.05 0.14 0.73 -0.75 4.35 4.41 1bqcA1 LEU 266 HB2 0.08 0.01 0.05 -0.04 1.64 1.75 1bqcA1 LEU 266 HB3 0.37 0.17 0.08 -0.04 1.64 2.22 1bqcA1 LEU 266 HG -0.64 -0.08 -0.02 -0.04 1.64 0.87 1bqcA1 LEU 266 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 1bqcA1 LEU 266 HD23 -0.33 0.04 0.05 -0.04 0.89 0.61 1bqcA1 ASP 267 H 0.02 0.49 -0.29 -0.55 8.40 8.08 1bqcA1 ASP 267 HA -0.13 0.02 0.39 -0.75 4.63 4.17 1bqcA1 ASP 267 HB2 -0.12 0.12 0.13 -0.04 2.71 2.80 1bqcA1 ASP 267 HB3 -0.33 0.21 0.04 -0.04 2.70 2.57 1bqcA1 MET 268 H -0.29 0.45 0.25 -0.55 8.47 8.34 1bqcA1 MET 268 HA -0.26 -0.08 0.67 -0.75 4.52 4.10 1bqcA1 MET 268 HB2 -0.26 0.08 0.15 -0.04 2.15 2.07 1bqcA1 MET 268 HB3 -0.20 -0.06 0.03 -0.04 2.03 1.75 1bqcA1 MET 268 HG2 -1.02 -0.07 -0.23 -0.04 2.63 1.28 1bqcA1 MET 268 HG3 -0.27 0.23 -0.12 -0.04 2.56 2.36 1bqcA1 MET 268 HE3 -0.42 -0.02 -0.40 -0.04 2.10 1.21 1bqcA1 VAL 269 H -0.78 0.52 0.32 -0.55 8.24 7.75 1bqcA1 VAL 269 HA -0.64 0.20 0.85 -0.75 4.13 3.79 1bqcA1 VAL 269 HB -0.58 0.28 -0.06 -0.04 2.12 1.72 1bqcA1 VAL 269 HG13 -1.00 -0.02 -0.26 -0.04 0.97 -0.35 1bqcA1 VAL 269 HG23 -1.44 -0.05 -0.34 -0.04 0.95 -0.91 1bqcA1 TYR 270 H -0.33 0.70 0.22 -0.55 8.29 8.32 1bqcA1 TYR 270 HA -0.23 0.03 0.76 -0.75 4.56 4.36 1bqcA1 TYR 270 HB2 -0.12 0.06 0.15 -0.04 3.06 3.11 1bqcA1 TYR 270 HB3 -0.10 -0.01 0.03 -0.04 2.98 2.85 1bqcA1 TYR 270 HD2 -0.09 0.01 -0.06 -0.04 7.15 6.96 1bqcA1 TYR 270 HE2 -0.05 0.07 -0.08 -0.04 6.85 6.75 1bqcA1 ASN 271 H -0.14 0.13 0.22 -0.55 8.53 8.19 1bqcA1 ASN 271 HA -0.06 -0.01 0.36 -0.75 4.76 4.29 1bqcA1 ASN 271 HB2 0.01 0.14 -0.30 -0.04 2.88 2.70 1bqcA1 ASN 271 HB3 0.05 0.04 0.15 -0.04 2.79 2.99 1bqcA1 ASN 271 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1bqcA1 ASN 271 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 1bqcA1 PHE 272 H -0.66 0.07 -0.33 -0.55 8.34 6.87 1bqcA1 PHE 272 HA -0.38 0.00 0.06 -0.75 4.62 3.55 1bqcA1 PHE 272 HB2 -0.74 0.19 -0.22 -0.04 3.15 2.34 1bqcA1 PHE 272 HB3 -0.28 -0.02 0.12 -0.04 3.06 2.84 1bqcA1 PHE 272 HD2 -0.10 0.02 -0.17 -0.04 7.28 6.98 1bqcA1 PHE 272 HE2 -0.38 0.00 -0.09 -0.04 7.38 6.87 1bqcA1 PHE 272 HZ -0.86 0.08 -0.22 -0.04 7.32 6.28 1bqcA1 ASP 273 H -0.16 0.45 -0.52 -0.55 8.40 7.62 1bqcA1 ASP 273 HA 0.04 0.11 0.71 -0.75 4.63 4.73 1bqcA1 ASP 273 HB2 0.01 0.09 0.02 -0.04 2.71 2.78 1bqcA1 ASP 273 HB3 -0.03 0.11 0.18 -0.04 2.70 2.91 1bqcA1 GLY 274 H 0.14 0.26 0.04 -0.55 8.43 8.33 1bqcA1 GLY 274 HA2 0.19 0.06 0.18 -0.51 4.01 3.92 1bqcA1 GLY 274 HA3 0.30 0.08 0.23 -0.51 4.01 4.11 1bqcA1 ASP 275 H 0.04 0.02 -0.47 -0.55 8.40 7.45 1bqcA1 ASP 275 HA 0.08 0.23 0.77 -0.75 4.63 4.97 1bqcA1 ASP 275 HB2 0.02 -0.04 -0.04 -0.04 2.71 2.61 1bqcA1 ASP 275 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1bqcA1 ASN 276 H -0.06 0.49 -0.26 -0.55 8.53 8.16 1bqcA1 ASN 276 HA 0.01 0.21 0.92 -0.75 4.76 5.14 1bqcA1 ASN 276 HB2 0.02 -0.04 -0.06 -0.04 2.88 2.76 1bqcA1 ASN 276 HB3 0.01 -0.03 0.27 -0.04 2.79 3.01 1bqcA1 ASN 276 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1bqcA1 ASN 276 HD22 0.06 -0.00 0.02 -0.04 7.74 7.78 1bqcA1 LEU 277 H -0.07 0.21 -0.06 -0.55 8.37 7.90 1bqcA1 LEU 277 HA -0.34 0.14 0.62 -0.75 4.35 4.02 1bqcA1 LEU 277 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.54 1bqcA1 LEU 277 HB3 -0.13 0.00 -0.00 -0.04 1.64 1.48 1bqcA1 LEU 277 HG -0.20 0.00 -0.11 -0.04 1.64 1.29 1bqcA1 LEU 277 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 1bqcA1 LEU 277 HD23 -0.42 -0.01 -0.09 -0.04 0.89 0.32 1bqcA1 SER 278 H -0.40 0.56 0.24 -0.55 8.46 8.32 1bqcA1 SER 278 HA -0.12 0.17 0.66 -0.75 4.49 4.44 1bqcA1 SER 278 HB2 -0.14 -0.00 0.13 -0.04 3.95 3.90 1bqcA1 SER 278 HB3 -0.86 0.01 -0.09 -0.04 3.93 2.94 1bqcA1 PRO 279 HA 0.03 0.11 0.37 -0.51 4.44 4.44 1bqcA1 PRO 279 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1bqcA1 PRO 279 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1bqcA1 PRO 279 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1bqcA1 PRO 279 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 1bqcA1 PRO 279 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 1bqcA1 PRO 279 HD3 0.13 0.18 0.24 -0.04 3.65 4.16 1bqcA1 TRP 280 H 0.13 0.18 -0.13 -0.55 7.97 7.61 1bqcA1 TRP 280 HA -0.15 0.03 0.56 -0.75 4.62 4.30 1bqcA1 TRP 280 HB2 -0.26 -0.01 0.10 -0.04 3.23 3.02 1bqcA1 TRP 280 HB3 -0.10 0.14 0.06 -0.04 3.23 3.29 1bqcA1 TRP 280 HD1 -0.00 0.09 -0.65 -0.04 7.22 6.61 1bqcA1 TRP 280 HE1 0.02 0.35 0.14 -0.04 10.20 10.66 1bqcA1 TRP 280 HE3 -0.04 -0.04 0.05 -0.04 7.59 7.52 1bqcA1 TRP 280 HZ2 -0.29 0.10 0.08 -0.04 7.44 7.28 1bqcA1 TRP 280 HZ3 0.06 0.01 -0.13 -0.04 7.13 7.03 1bqcA1 TRP 280 HH2 -0.64 0.05 -0.20 -0.04 7.19 6.37 1bqcA1 GLY 281 H -0.08 0.12 -0.07 -0.55 8.43 7.85 1bqcA1 GLY 281 HA2 -0.29 0.00 0.49 -0.51 4.01 3.70 1bqcA1 GLY 281 HA3 -0.19 0.30 0.44 -0.51 4.01 4.04 1bqcA1 GLU 282 H -0.01 0.62 -0.13 -0.55 8.60 8.54 1bqcA1 GLU 282 HA 0.21 0.05 0.45 -0.75 4.29 4.25 1bqcA1 GLU 282 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1bqcA1 GLU 282 HB3 0.09 -0.01 -0.06 -0.04 1.99 1.97 1bqcA1 GLU 282 HG2 0.00 0.03 -0.10 -0.04 2.34 2.23 1bqcA1 GLU 282 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.17 1bqcA1 ARG 283 H 0.06 0.50 -0.20 -0.55 8.46 8.27 1bqcA1 ARG 283 HA 0.08 0.01 0.43 -0.75 4.34 4.11 1bqcA1 ARG 283 HB2 0.14 -0.01 0.12 -0.04 1.90 2.12 1bqcA1 ARG 283 HB3 0.26 0.06 0.22 -0.04 1.80 2.30 1bqcA1 ARG 283 HG2 0.32 -0.13 -0.06 -0.04 1.67 1.76 1bqcA1 ARG 283 HG3 0.20 0.08 -0.41 -0.04 1.67 1.50 1bqcA1 ARG 283 HD2 0.10 0.01 0.08 -0.04 3.22 3.37 1bqcA1 ARG 283 HD3 0.12 -0.04 0.01 -0.04 3.22 3.27 1bqcA1 ILE 284 H -0.30 0.60 -0.05 -0.55 8.25 7.95 1bqcA1 ILE 284 HA -0.17 0.11 0.43 -0.75 4.18 3.80 1bqcA1 ILE 284 HB -1.23 -0.04 0.05 -0.04 1.89 0.62 1bqcA1 ILE 284 HG12 -0.38 0.01 -0.03 -0.04 1.49 1.05 1bqcA1 ILE 284 HG13 -0.21 0.02 0.02 -0.04 1.21 1.00 1bqcA1 ILE 284 HG23 -0.94 0.03 -0.01 -0.04 0.93 -0.04 1bqcA1 ILE 284 HD13 -0.59 -0.02 -0.03 -0.04 0.88 0.20 1bqcA1 PHE 285 H -0.08 0.52 -0.12 -0.55 8.34 8.10 1bqcA1 PHE 285 HA -0.26 -0.03 0.72 -0.75 4.62 4.29 1bqcA1 PHE 285 HB2 -0.38 0.14 0.16 -0.04 3.15 3.03 1bqcA1 PHE 285 HB3 -1.00 0.07 0.04 -0.04 3.06 2.12 1bqcA1 PHE 285 HD2 -0.23 0.17 0.04 -0.04 7.28 7.23 1bqcA1 PHE 285 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 1bqcA1 PHE 285 HZ -0.02 -0.08 -0.06 -0.04 7.32 7.13 1bqcA1 TYR 286 H 0.08 0.55 0.03 -0.55 8.29 8.40 1bqcA1 TYR 286 HA 0.08 0.16 0.93 -0.75 4.56 4.97 1bqcA1 TYR 286 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 1bqcA1 TYR 286 HB3 0.05 -0.05 0.11 -0.04 2.98 3.05 1bqcA1 TYR 286 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 1bqcA1 TYR 286 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 1bqcA1 GLY 287 H 0.07 0.29 -0.04 -0.55 8.43 8.19 1bqcA1 GLY 287 HA2 0.09 0.05 0.56 -0.51 4.01 4.20 1bqcA1 GLY 287 HA3 0.08 0.01 0.38 -0.51 4.01 3.97 1bqcA1 PRO 288 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1bqcA1 PRO 288 HB2 0.04 -0.00 0.05 -0.04 2.28 2.33 1bqcA1 PRO 288 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1bqcA1 PRO 288 HG2 0.05 -0.02 0.09 -0.04 2.03 2.10 1bqcA1 PRO 288 HG3 0.05 0.06 0.10 -0.04 2.03 2.19 1bqcA1 PRO 288 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 1bqcA1 PRO 288 HD3 0.06 0.13 0.22 -0.04 3.65 4.02 1bqcA1 ASN 289 H 0.05 0.12 0.15 -0.55 8.53 8.30 1bqcA1 ASN 289 HA 0.06 0.05 0.27 -0.75 4.76 4.38 1bqcA1 ASN 289 HB2 0.04 0.08 -0.22 -0.04 2.88 2.74 1bqcA1 ASN 289 HB3 0.08 0.13 0.02 -0.04 2.79 2.98 1bqcA1 ASN 289 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.90 1bqcA1 ASN 289 HD22 0.02 0.04 -0.28 -0.04 7.74 7.47 1bqcA1 GLY 290 H 0.05 0.26 -0.36 -0.55 8.43 7.84 1bqcA1 GLY 290 HA2 0.07 0.09 0.27 -0.51 4.01 3.93 1bqcA1 GLY 290 HA3 0.01 0.05 -0.01 -0.51 4.01 3.55 1bqcA1 ILE 291 H -0.10 0.58 0.39 -0.55 8.25 8.57 1bqcA1 ILE 291 HA -0.07 0.03 0.43 -0.75 4.18 3.81 1bqcA1 ILE 291 HB -0.27 -0.03 0.15 -0.04 1.89 1.70 1bqcA1 ILE 291 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.18 1bqcA1 ILE 291 HG13 -0.07 0.11 0.06 -0.04 1.21 1.26 1bqcA1 ILE 291 HG23 0.01 0.01 -0.29 -0.04 0.93 0.62 1bqcA1 ILE 291 HD13 -0.69 -0.03 -0.17 -0.04 0.88 -0.04 1bqcA1 ALA 292 H -0.09 0.57 0.20 -0.55 8.40 8.54 1bqcA1 ALA 292 HA 0.03 0.11 0.38 -0.75 4.34 4.11 1bqcA1 ALA 292 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1bqcA1 SER 293 H 0.02 0.10 -0.36 -0.55 8.46 7.67 1bqcA1 SER 293 HA 0.05 0.13 0.64 -0.75 4.49 4.56 1bqcA1 SER 293 HB2 0.04 -0.06 0.05 -0.04 3.95 3.95 1bqcA1 SER 293 HB3 0.06 -0.03 0.01 -0.04 3.93 3.94 1bqcA1 THR 294 H -0.00 0.30 -0.22 -0.55 8.28 7.81 1bqcA1 THR 294 HA -0.01 0.17 1.00 -0.75 4.39 4.80 1bqcA1 THR 294 HB -0.04 -0.07 0.01 -0.04 4.32 4.18 1bqcA1 THR 294 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.99 1bqcA1 ALA 295 H -0.04 0.58 0.15 -0.55 8.40 8.55 1bqcA1 ALA 295 HA -0.11 -0.02 0.45 -0.75 4.34 3.91 1bqcA1 ALA 295 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 1bqcA1 LYS 296 H -0.07 0.16 0.23 -0.55 8.42 8.19 1bqcA1 LYS 296 HA 0.03 0.18 0.94 -0.75 4.32 4.71 1bqcA1 LYS 296 HB2 0.02 -0.07 0.10 -0.04 1.87 1.89 1bqcA1 LYS 296 HB3 0.05 0.01 0.05 -0.04 1.79 1.85 1bqcA1 LYS 296 HG2 -0.02 0.13 -0.14 -0.04 1.46 1.38 1bqcA1 LYS 296 HG3 0.00 -0.07 -0.00 -0.04 1.46 1.35 1bqcA1 LYS 296 HD2 0.02 -0.09 0.01 -0.04 1.69 1.59 1bqcA1 LYS 296 HD3 0.01 0.20 -0.07 -0.04 1.68 1.78 1bqcA1 LYS 296 HE2 -0.00 0.13 -0.11 -0.04 2.99 2.97 1bqcA1 LYS 296 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 1bqcA1 GLU 297 H 0.08 0.13 0.10 -0.55 8.60 8.35 1bqcA1 GLU 297 HA 0.19 0.07 0.51 -0.75 4.29 4.31 1bqcA1 GLU 297 HB2 0.08 0.06 0.13 -0.04 2.09 2.32 1bqcA1 GLU 297 HB3 0.11 -0.08 0.03 -0.04 1.99 2.01 1bqcA1 GLU 297 HG2 0.28 0.17 -0.10 -0.04 2.34 2.65 1bqcA1 GLU 297 HG3 0.15 0.18 0.16 -0.04 2.34 2.79 1bqcA1 ALA 298 H 0.32 0.19 0.22 -0.55 8.40 8.58 1bqcA1 ALA 298 HA 0.10 0.07 0.54 -0.75 4.34 4.29 1bqcA1 ALA 298 HB3 -0.32 -0.00 0.11 -0.04 1.41 1.16 1bqcA1 VAL 299 H -0.01 0.16 0.17 -0.55 8.24 8.01 1bqcA1 VAL 299 HA 0.04 0.16 0.33 -0.75 4.13 3.91 1bqcA1 VAL 299 HB 0.00 0.01 0.10 -0.04 2.12 2.20 1bqcA1 VAL 299 HG13 0.04 0.04 0.05 -0.04 0.97 1.05 1bqcA1 VAL 299 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1bqcA1 ILE 300 H -0.24 0.06 -0.29 -0.55 8.25 7.23 1bqcA1 ILE 300 HA -0.18 0.04 0.25 -0.75 4.18 3.53 1bqcA1 ILE 300 HB -0.41 -0.09 0.09 -0.04 1.89 1.44 1bqcA1 ILE 300 HG12 -0.91 0.01 -0.06 -0.04 1.49 0.49 1bqcA1 ILE 300 HG13 -0.32 0.06 -0.05 -0.04 1.21 0.86 1bqcA1 ILE 300 HG23 -0.98 0.05 -0.12 -0.04 0.93 -0.15 1bqcA1 ILE 300 HD13 -0.24 -0.02 0.03 -0.04 0.88 0.61 1bqcA1 PHE 301 H -0.14 0.33 -0.44 -0.55 8.34 7.53 1bqcA1 PHE 301 HA 0.08 0.07 0.33 -0.75 4.62 4.34 1bqcA1 PHE 301 HB2 0.03 0.11 0.01 -0.04 3.15 3.26 1bqcA1 PHE 301 HB3 0.03 0.01 0.06 -0.04 3.06 3.12 1bqcA1 PHE 301 HD2 0.05 0.07 0.01 -0.04 7.28 7.37 1bqcA1 PHE 301 HE2 0.03 -0.05 -0.16 -0.04 7.38 7.17 1bqcA1 PHE 301 HZ 0.16 0.15 -0.27 -0.04 7.32 7.32 1bqcA1 GLY 302 H 0.06 0.38 -0.39 -0.55 8.43 7.93 1bqcA1 GLY 302 HA2 0.07 0.13 0.51 -0.51 4.01 4.20 1bqcA1 GLY 302 HA3 0.05 -0.00 0.15 -0.51 4.01 3.69