============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. HIS 21 0.900 -7.352 -13.427 -33.067 -99.200 -91.000 TYR 47 0.840 0.936 25.103 -24.992 -99.200 -91.000 TYR 52 0.840 0.205 16.303 -20.399 -99.200 -91.000 TRP 58 1.040 4.968 6.427 -12.500 -99.200 -91.000 TRP6 58 1.020 3.486 7.962 -11.472 -99.200 -91.000 HIS 59 0.900 4.404 -0.402 -17.598 -99.200 -91.000 HIS 60 0.900 2.674 1.644 -9.509 -99.200 -91.000 PHE 68 1.000 9.267 -2.765 -16.906 -99.200 -91.000 PHE 83 1.000 10.050 0.453 -20.154 -99.200 -91.000 PHE 85 1.000 13.009 1.330 -15.157 -99.200 -91.000 PHE 90 1.000 8.801 11.314 -3.977 -99.200 -91.000 TYR 92 0.840 9.233 14.368 0.814 -99.200 -91.000 HIS 102 0.900 20.400 14.717 0.988 -99.200 -91.000 PHE 118 1.000 5.347 2.443 15.554 -99.200 -91.000 PHE 123 1.000 -0.583 -2.497 11.280 -99.200 -91.000 HIS 124 0.900 6.637 -8.607 12.045 -99.200 -91.000 HIS 126 0.900 3.265 -8.901 18.272 -99.200 -91.000 PHE 134 1.000 0.192 6.734 6.867 -99.200 -91.000 PHE 135 1.000 -4.474 11.452 12.837 -99.200 -91.000 TYR 141 0.840 7.896 7.059 14.541 -99.200 -91.000 PHE 148 1.000 14.198 7.242 22.416 -99.200 -91.000 TYR 156 0.840 8.243 21.571 9.296 -99.200 -91.000 TYR 163 0.840 5.861 8.935 0.937 -99.200 -91.000 TRP 167 1.040 2.972 5.094 -3.097 -99.200 -91.000 TRP6 167 1.020 3.447 3.590 -4.862 -99.200 -91.000 HIS 168 0.900 -2.361 3.146 -0.041 -99.200 -91.000 TRP 172 1.040 -3.592 12.013 7.792 -99.200 -91.000 TRP6 172 1.020 -1.741 12.578 9.162 -99.200 -91.000 TYR 181 0.840 3.972 2.822 6.463 -99.200 -91.000 PHE 182 1.000 1.299 -0.622 -1.473 -99.200 -91.000 HIS 184 0.900 4.787 -0.727 -4.860 -99.200 -91.000 PHE 190 1.000 5.161 9.084 -16.622 -99.200 -91.000 TYR 194 0.840 0.111 2.028 -18.145 -99.200 -91.000 PHE 205 1.000 -10.038 -7.239 -29.282 -99.200 -91.000 TRP 209 1.040 -13.894 -11.134 -32.290 -99.200 -91.000 TRP6 209 1.020 -12.455 -12.330 -30.844 -99.200 -91.000 TYR 237 0.840 -24.758 -9.033 -28.737 -99.200 -91.000 TYR 241 0.840 -17.570 -20.834 -21.056 -99.200 -91.000 PHE 267 1.000 -24.251 -9.717 -12.244 -99.200 -91.000 PHE 279 1.000 -19.760 -6.214 -3.850 -99.200 -91.000 HIS 283 0.900 -13.191 -4.118 -3.719 -99.200 -91.000 PHE 284 1.000 -14.533 5.719 -1.970 -99.200 -91.000 PHE 292 1.000 -1.457 22.090 -11.651 -99.200 -91.000 PHE 294 1.000 3.698 25.710 -15.193 -99.200 -91.000 TRP 299 1.040 10.480 23.545 -13.892 -99.200 -91.000 TRP6 299 1.020 8.694 24.062 -15.349 -99.200 -91.000 PHE 316 1.000 0.913 16.696 15.224 -99.200 -91.000 TRP 341 1.040 0.032 26.187 0.827 -99.200 -91.000 TRP6 341 1.020 2.114 25.162 0.382 -99.200 -91.000 PHE 346 1.000 3.990 11.867 -6.919 -99.200 -91.000 PHE 347 1.000 2.239 19.906 -7.383 -99.200 -91.000 PHE 359 1.000 5.696 21.538 -12.149 -99.200 -91.000 HIS 370 0.900 -15.076 17.939 -1.816 -99.200 -91.000 PHE 382 1.000 -3.033 30.639 -11.825 -99.200 -91.000 PHE 384 1.000 -7.412 23.640 -4.020 -99.200 -91.000 PHE 385 1.000 -5.012 22.250 -7.591 -99.200 -91.000 TRP 427 1.040 -9.846 8.667 -13.756 -99.200 -91.000 TRP6 427 1.020 -10.191 7.112 -15.505 -99.200 -91.000 TYR 432 0.840 -20.511 4.079 -18.355 -99.200 -91.000 TYR 437 0.840 -5.567 2.892 -7.242 -99.200 -91.000 PHE 441 1.000 -12.692 2.962 2.723 -99.200 -91.000 PHE 459 1.000 -17.984 -11.507 -11.702 -99.200 -91.000 HIS 463 0.900 -12.724 -5.701 -9.729 -99.200 -91.000 TYR 473 0.840 1.480 -5.969 -11.808 -99.200 -91.000 TRP 476 1.040 -1.737 -7.724 -19.939 -99.200 -91.000 TRP6 476 1.020 -0.108 -9.405 -19.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpqB1 LYS 8 HA 0.02 -0.08 0.23 -0.75 4.32 3.74 1xpqB1 LYS 8 HB2 0.06 0.04 0.31 -0.04 1.87 2.23 1xpqB1 LYS 8 HB3 0.10 -0.03 0.07 -0.04 1.79 1.89 1xpqB1 LYS 8 HG2 0.04 -0.00 0.07 -0.04 1.46 1.52 1xpqB1 LYS 8 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 1xpqB1 LYS 8 HD2 0.04 -0.29 0.19 -0.04 1.69 1.60 1xpqB1 LYS 8 HD3 0.06 0.03 0.14 -0.04 1.68 1.87 1xpqB1 LYS 8 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 1xpqB1 LYS 8 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1xpqB1 LYS 9 H 0.01 0.39 0.23 -0.55 8.42 8.49 1xpqB1 LYS 9 HA -0.08 0.22 1.00 -0.75 4.32 4.72 1xpqB1 LYS 9 HB2 -0.11 -0.06 -0.08 -0.04 1.87 1.59 1xpqB1 LYS 9 HB3 -0.20 0.04 -0.09 -0.04 1.79 1.50 1xpqB1 LYS 9 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.21 1xpqB1 LYS 9 HG3 -0.29 -0.07 -0.16 -0.04 1.46 0.90 1xpqB1 LYS 9 HD2 -0.21 0.02 -0.34 -0.04 1.69 1.11 1xpqB1 LYS 9 HD3 -0.07 0.16 -0.37 -0.04 1.68 1.37 1xpqB1 LYS 9 HE2 0.05 -0.03 -0.15 -0.04 2.99 2.81 1xpqB1 LYS 9 HE3 -0.11 -0.01 -0.18 -0.04 2.99 2.65 1xpqB1 LYS 10 H -0.13 0.63 0.40 -0.55 8.42 8.76 1xpqB1 LYS 10 HA -0.02 0.05 0.60 -0.75 4.32 4.20 1xpqB1 LYS 10 HB2 -0.15 0.15 0.28 -0.04 1.87 2.11 1xpqB1 LYS 10 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 1xpqB1 LYS 10 HG2 -0.06 0.01 0.13 -0.04 1.46 1.50 1xpqB1 LYS 10 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1xpqB1 LYS 10 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 1xpqB1 LYS 10 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1xpqB1 LYS 10 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1xpqB1 LYS 10 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1xpqB1 VAL 11 H -0.22 0.31 0.22 -0.55 8.24 7.99 1xpqB1 VAL 11 HA -0.03 0.20 1.00 -0.75 4.13 4.53 1xpqB1 VAL 11 HB -0.24 -0.03 -0.03 -0.04 2.12 1.78 1xpqB1 VAL 11 HG13 -0.11 -0.02 -0.32 -0.04 0.97 0.48 1xpqB1 VAL 11 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.60 1xpqB1 ILE 12 H -0.09 0.60 0.14 -0.55 8.25 8.35 1xpqB1 ILE 12 HA -0.23 0.16 1.03 -0.75 4.18 4.39 1xpqB1 ILE 12 HB -0.11 0.11 0.09 -0.04 1.89 1.94 1xpqB1 ILE 12 HG12 -0.32 -0.03 -0.03 -0.04 1.49 1.07 1xpqB1 ILE 12 HG13 -0.21 0.02 -0.36 -0.04 1.21 0.62 1xpqB1 ILE 12 HG23 -0.13 -0.04 -0.31 -0.04 0.93 0.41 1xpqB1 ILE 12 HD13 -0.22 0.00 -0.17 -0.04 0.88 0.44 1xpqB1 ILE 13 H -0.16 0.80 0.25 -0.55 8.25 8.58 1xpqB1 ILE 13 HA -0.07 0.01 0.88 -0.75 4.18 4.24 1xpqB1 ILE 13 HB -0.11 0.04 0.16 -0.04 1.89 1.94 1xpqB1 ILE 13 HG12 -0.08 -0.01 -0.12 -0.04 1.49 1.23 1xpqB1 ILE 13 HG13 -0.14 -0.05 -0.30 -0.04 1.21 0.68 1xpqB1 ILE 13 HG23 -0.03 0.05 -0.14 -0.04 0.93 0.77 1xpqB1 ILE 13 HD13 -0.12 0.03 -0.26 -0.04 0.88 0.50 1xpqB1 ILE 14 H -0.03 0.35 0.01 -0.55 8.25 8.03 1xpqB1 ILE 14 HA -0.02 0.15 0.83 -0.75 4.18 4.39 1xpqB1 ILE 14 HB 0.03 -0.19 0.21 -0.04 1.89 1.90 1xpqB1 ILE 14 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.31 1xpqB1 ILE 14 HG13 -0.03 0.00 -0.21 -0.04 1.21 0.92 1xpqB1 ILE 14 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1xpqB1 ILE 14 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1xpqB1 GLY 15 H -0.00 0.81 0.30 -0.55 8.43 8.99 1xpqB1 GLY 15 HA2 0.01 -0.10 0.49 -0.51 4.01 3.90 1xpqB1 GLY 15 HA3 0.05 0.08 0.59 -0.51 4.01 4.21 1xpqB1 ALA 16 H 0.04 0.08 0.06 -0.55 8.40 8.03 1xpqB1 ALA 16 HA 0.07 0.32 0.78 -0.75 4.34 4.76 1xpqB1 ALA 16 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 1xpqB1 GLY 17 H 0.08 0.16 -0.29 -0.55 8.43 7.82 1xpqB1 GLY 17 HA2 0.09 0.10 0.15 -0.51 4.01 3.84 1xpqB1 GLY 17 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 1xpqB1 ILE 18 H 0.09 0.18 0.09 -0.55 8.25 8.06 1xpqB1 ILE 18 HA 0.17 0.18 0.37 -0.75 4.18 4.14 1xpqB1 ILE 18 HB 0.12 0.05 0.09 -0.04 1.89 2.10 1xpqB1 ILE 18 HG12 0.49 -0.00 -0.07 -0.04 1.49 1.86 1xpqB1 ILE 18 HG13 0.32 0.08 0.00 -0.04 1.21 1.57 1xpqB1 ILE 18 HG23 0.12 -0.01 0.01 -0.04 0.93 1.01 1xpqB1 ILE 18 HD13 0.20 0.03 -0.08 -0.04 0.88 0.99 1xpqB1 ALA 19 H 0.10 -0.01 -0.30 -0.55 8.40 7.64 1xpqB1 ALA 19 HA 0.08 0.18 0.05 -0.75 4.34 3.89 1xpqB1 ALA 19 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.35 1xpqB1 GLY 20 H 0.07 -0.02 -0.30 -0.55 8.43 7.64 1xpqB1 GLY 20 HA2 0.00 0.11 0.28 -0.51 4.01 3.90 1xpqB1 GLY 20 HA3 0.03 0.31 0.17 -0.51 4.01 4.01 1xpqB1 LEU 21 H 0.10 0.29 -0.58 -0.55 8.37 7.64 1xpqB1 LEU 21 HA 0.20 0.12 0.36 -0.75 4.35 4.28 1xpqB1 LEU 21 HB2 0.18 -0.05 0.03 -0.04 1.64 1.76 1xpqB1 LEU 21 HB3 0.24 0.01 -0.16 -0.04 1.64 1.69 1xpqB1 LEU 21 HG 0.16 0.00 -0.20 -0.04 1.64 1.56 1xpqB1 LEU 21 HD13 0.14 -0.09 -0.15 -0.04 0.93 0.79 1xpqB1 LEU 21 HD23 0.33 0.00 -0.06 -0.04 0.89 1.12 1xpqB1 LYS 22 H 0.07 0.55 -0.13 -0.55 8.42 8.36 1xpqB1 LYS 22 HA 0.02 0.10 0.41 -0.75 4.32 4.10 1xpqB1 LYS 22 HB2 -0.11 0.08 0.18 -0.04 1.87 1.99 1xpqB1 LYS 22 HB3 -0.30 0.01 0.00 -0.04 1.79 1.46 1xpqB1 LYS 22 HG2 -0.42 -0.03 0.01 -0.04 1.46 0.98 1xpqB1 LYS 22 HG3 -2.00 0.01 0.00 -0.04 1.46 -0.57 1xpqB1 LYS 22 HD2 -0.50 -0.03 -0.04 -0.04 1.69 1.09 1xpqB1 LYS 22 HD3 -0.19 -0.01 0.09 -0.04 1.68 1.53 1xpqB1 LYS 22 HE2 -1.22 -0.02 -0.04 -0.04 2.99 1.66 1xpqB1 LYS 22 HE3 -0.22 0.07 -0.04 -0.04 2.99 2.75 1xpqB1 ALA 23 H -0.03 0.30 -0.45 -0.55 8.40 7.68 1xpqB1 ALA 23 HA -0.08 0.03 0.20 -0.75 4.34 3.74 1xpqB1 ALA 23 HB3 -0.05 0.05 -0.00 -0.04 1.41 1.36 1xpqB1 ALA 24 H -0.08 0.45 -0.25 -0.55 8.40 7.97 1xpqB1 ALA 24 HA 0.00 0.05 0.35 -0.75 4.34 3.99 1xpqB1 ALA 24 HB3 -0.65 0.02 -0.06 -0.04 1.41 0.68 1xpqB1 SER 25 H 0.06 0.26 -0.55 -0.55 8.46 7.68 1xpqB1 SER 25 HA 0.23 0.11 0.24 -0.75 4.49 4.32 1xpqB1 SER 25 HB2 0.22 0.13 0.08 -0.04 3.95 4.34 1xpqB1 SER 25 HB3 0.06 0.03 0.17 -0.04 3.93 4.16 1xpqB1 THR 26 H -0.00 0.56 -0.19 -0.55 8.28 8.10 1xpqB1 THR 26 HA -0.00 0.04 0.39 -0.75 4.39 4.06 1xpqB1 THR 26 HB -0.06 0.01 0.03 -0.04 4.32 4.25 1xpqB1 THR 26 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.97 1xpqB1 LEU 27 H 0.04 0.45 -0.21 -0.55 8.37 8.10 1xpqB1 LEU 27 HA 0.02 0.01 0.27 -0.75 4.35 3.89 1xpqB1 LEU 27 HB2 0.24 0.10 0.09 -0.04 1.64 2.02 1xpqB1 LEU 27 HB3 0.08 -0.00 -0.08 -0.04 1.64 1.59 1xpqB1 LEU 27 HG -0.03 0.29 0.06 -0.04 1.64 1.92 1xpqB1 LEU 27 HD13 -0.14 -0.05 -0.16 -0.04 0.93 0.54 1xpqB1 LEU 27 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1xpqB1 HIS 28 H 0.33 0.56 -0.24 -0.55 8.41 8.51 1xpqB1 HIS 28 HA 0.23 0.12 0.33 -0.75 4.63 4.56 1xpqB1 HIS 28 HB2 -0.26 -0.07 0.13 -0.04 3.26 3.03 1xpqB1 HIS 28 HB3 0.00 0.16 0.15 -0.04 3.20 3.48 1xpqB1 HIS 28 HD2 -0.04 0.08 -0.04 -0.04 6.97 6.91 1xpqB1 HIS 28 HE1 -0.11 -0.08 0.01 -0.04 7.75 7.52 1xpqB1 GLN 29 H 0.09 0.49 -0.17 -0.55 8.47 8.34 1xpqB1 GLN 29 HA -0.07 -0.03 0.43 -0.75 4.36 3.95 1xpqB1 GLN 29 HB2 0.06 0.05 0.17 -0.04 2.15 2.39 1xpqB1 GLN 29 HB3 0.01 0.09 0.17 -0.04 2.02 2.26 1xpqB1 GLN 29 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.32 1xpqB1 GLN 29 HG3 0.02 -0.05 0.08 -0.04 2.39 2.39 1xpqB1 GLN 29 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.82 1xpqB1 GLN 29 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 1xpqB1 ASN 30 H -0.01 0.51 -0.41 -0.55 8.53 8.07 1xpqB1 ASN 30 HA -0.03 0.09 0.74 -0.75 4.76 4.80 1xpqB1 ASN 30 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 1xpqB1 ASN 30 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.81 1xpqB1 ASN 30 HD21 -0.02 -0.08 -0.04 -0.04 7.03 6.85 1xpqB1 ASN 30 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 1xpqB1 GLY 31 H -0.11 0.60 -0.32 -0.55 8.43 8.05 1xpqB1 GLY 31 HA2 -0.08 -0.02 0.30 -0.51 4.01 3.70 1xpqB1 GLY 31 HA3 -0.03 0.05 0.51 -0.51 4.01 4.02 1xpqB1 ILE 32 H 0.03 0.29 -0.30 -0.55 8.25 7.72 1xpqB1 ILE 32 HA 0.03 0.04 0.46 -0.75 4.18 3.95 1xpqB1 ILE 32 HB 0.04 -0.07 -0.04 -0.04 1.89 1.78 1xpqB1 ILE 32 HG12 -0.02 0.06 -0.04 -0.04 1.49 1.46 1xpqB1 ILE 32 HG13 -0.06 -0.05 -0.01 -0.04 1.21 1.05 1xpqB1 ILE 32 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 1xpqB1 ILE 32 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 1xpqB1 GLN 33 H 0.05 0.11 0.16 -0.55 8.47 8.26 1xpqB1 GLN 33 HA 0.47 0.18 0.83 -0.75 4.36 5.09 1xpqB1 GLN 33 HB2 0.09 0.02 0.08 -0.04 2.15 2.31 1xpqB1 GLN 33 HB3 0.19 -0.17 0.17 -0.04 2.02 2.17 1xpqB1 GLN 33 HG2 0.22 -0.01 -0.08 -0.04 2.40 2.49 1xpqB1 GLN 33 HG3 0.12 0.29 -0.24 -0.04 2.39 2.52 1xpqB1 GLN 33 HE21 0.06 -0.05 0.01 -0.04 6.97 6.94 1xpqB1 GLN 33 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 1xpqB1 ASP 34 H 0.22 0.11 0.13 -0.55 8.40 8.32 1xpqB1 ASP 34 HA -0.09 0.03 0.39 -0.75 4.63 4.21 1xpqB1 ASP 34 HB2 -0.07 0.07 0.07 -0.04 2.71 2.74 1xpqB1 ASP 34 HB3 -0.07 0.07 0.21 -0.04 2.70 2.87 1xpqB1 CYS 35 H -1.59 0.14 0.03 -0.55 8.50 6.54 1xpqB1 CYS 35 HA -0.59 0.22 1.04 -0.75 4.58 4.49 1xpqB1 CYS 35 HB2 -2.90 -0.04 -0.08 -0.04 2.97 -0.10 1xpqB1 CYS 35 HB3 -0.87 0.03 0.01 -0.04 2.97 2.10 1xpqB1 LEU 36 H -0.43 0.47 0.38 -0.55 8.37 8.25 1xpqB1 LEU 36 HA -0.21 0.40 1.02 -0.75 4.35 4.80 1xpqB1 LEU 36 HB2 -0.39 -0.07 0.04 -0.04 1.64 1.18 1xpqB1 LEU 36 HB3 -0.30 -0.05 -0.02 -0.04 1.64 1.22 1xpqB1 LEU 36 HG -0.31 -0.03 -0.30 -0.04 1.64 0.95 1xpqB1 LEU 36 HD13 -0.80 -0.02 -0.11 -0.04 0.93 -0.04 1xpqB1 LEU 36 HD23 -0.09 0.03 0.04 -0.04 0.89 0.84 1xpqB1 VAL 37 H -0.04 0.58 0.17 -0.55 8.24 8.39 1xpqB1 VAL 37 HA -0.08 0.30 0.84 -0.75 4.13 4.44 1xpqB1 VAL 37 HB 0.10 -0.05 0.02 -0.04 2.12 2.15 1xpqB1 VAL 37 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.67 1xpqB1 VAL 37 HG23 -0.19 0.01 -0.32 -0.04 0.95 0.40 1xpqB1 LEU 38 H -0.06 0.49 0.16 -0.55 8.37 8.42 1xpqB1 LEU 38 HA -0.01 0.35 0.89 -0.75 4.35 4.83 1xpqB1 LEU 38 HB2 -0.03 -0.11 0.17 -0.04 1.64 1.62 1xpqB1 LEU 38 HB3 -0.01 0.06 0.02 -0.04 1.64 1.68 1xpqB1 LEU 38 HG -0.14 -0.02 -0.14 -0.04 1.64 1.30 1xpqB1 LEU 38 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.70 1xpqB1 LEU 38 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.66 1xpqB1 GLU 39 H 0.00 0.68 0.28 -0.55 8.60 9.01 1xpqB1 GLU 39 HA -0.04 -0.04 1.01 -0.75 4.29 4.48 1xpqB1 GLU 39 HB2 0.02 -0.06 -0.09 -0.04 2.09 1.92 1xpqB1 GLU 39 HB3 0.01 0.13 0.04 -0.04 1.99 2.13 1xpqB1 GLU 39 HG2 0.02 0.25 0.01 -0.04 2.34 2.58 1xpqB1 GLU 39 HG3 -0.04 0.18 -0.16 -0.04 2.34 2.29 1xpqB1 ALA 40 H -0.18 0.08 0.18 -0.55 8.40 7.93 1xpqB1 ALA 40 HA -0.18 0.06 0.17 -0.75 4.34 3.64 1xpqB1 ALA 40 HB3 -0.80 0.02 0.05 -0.04 1.41 0.64 1xpqB1 ARG 41 H -0.17 -0.04 -0.08 -0.55 8.46 7.62 1xpqB1 ARG 41 HA -0.03 0.22 0.72 -0.75 4.34 4.50 1xpqB1 ARG 41 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 1xpqB1 ARG 41 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 1xpqB1 ARG 41 HG2 0.13 0.09 -0.07 -0.04 1.67 1.77 1xpqB1 ARG 41 HG3 -0.07 -0.07 -0.03 -0.04 1.67 1.46 1xpqB1 ARG 41 HD2 0.19 -0.03 -0.08 -0.04 3.22 3.26 1xpqB1 ARG 41 HD3 0.09 0.01 -0.05 -0.04 3.22 3.23 1xpqB1 ASP 42 H 0.01 0.15 0.12 -0.55 8.40 8.14 1xpqB1 ASP 42 HA 0.01 0.16 0.69 -0.75 4.63 4.73 1xpqB1 ASP 42 HB2 0.01 0.05 0.17 -0.04 2.71 2.91 1xpqB1 ASP 42 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1xpqB1 ARG 43 H 0.02 0.07 -0.34 -0.55 8.46 7.65 1xpqB1 ARG 43 HA 0.02 0.21 0.72 -0.75 4.34 4.54 1xpqB1 ARG 43 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1xpqB1 ARG 43 HB3 0.02 0.06 -0.12 -0.04 1.80 1.71 1xpqB1 ARG 43 HG2 0.02 -0.19 -0.06 -0.04 1.67 1.40 1xpqB1 ARG 43 HG3 0.05 0.02 -0.25 -0.04 1.67 1.45 1xpqB1 ARG 43 HD2 0.04 0.08 -0.02 -0.04 3.22 3.27 1xpqB1 ARG 43 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1xpqB1 VAL 44 H 0.04 0.16 0.13 -0.55 8.24 8.02 1xpqB1 VAL 44 HA 0.07 0.11 0.69 -0.75 4.13 4.25 1xpqB1 VAL 44 HB 0.09 -0.01 0.12 -0.04 2.12 2.27 1xpqB1 VAL 44 HG13 0.08 0.03 -0.05 -0.04 0.97 0.98 1xpqB1 VAL 44 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 1xpqB1 GLY 45 H 0.10 0.53 0.18 -0.55 8.43 8.69 1xpqB1 GLY 45 HA2 0.09 -0.07 0.35 -0.51 4.01 3.87 1xpqB1 GLY 45 HA3 0.09 0.36 0.71 -0.51 4.01 4.67 1xpqB1 GLY 46 H 0.10 0.22 -0.53 -0.55 8.43 7.68 1xpqB1 GLY 46 HA2 0.16 0.09 0.22 -0.51 4.01 3.97 1xpqB1 GLY 46 HA3 0.13 -0.13 0.34 -0.51 4.01 3.84 1xpqB1 ARG 47 H 0.08 0.04 0.27 -0.55 8.46 8.29 1xpqB1 ARG 47 HA -0.02 0.14 0.52 -0.75 4.34 4.22 1xpqB1 ARG 47 HB2 -0.09 -0.09 0.25 -0.04 1.90 1.93 1xpqB1 ARG 47 HB3 -0.35 -0.02 0.28 -0.04 1.80 1.66 1xpqB1 ARG 47 HG2 -1.00 0.01 0.13 -0.04 1.67 0.78 1xpqB1 ARG 47 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 1xpqB1 ARG 47 HD2 -0.18 -0.05 0.20 -0.04 3.22 3.14 1xpqB1 ARG 47 HD3 -0.20 0.19 0.24 -0.04 3.22 3.41 1xpqB1 LEU 48 H 0.13 0.47 -1.13 -0.55 8.37 7.29 1xpqB1 LEU 48 HA -0.04 0.02 0.89 -0.75 4.35 4.47 1xpqB1 LEU 48 HB2 0.04 0.15 0.22 -0.04 1.64 2.01 1xpqB1 LEU 48 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.52 1xpqB1 LEU 48 HG -0.12 -0.10 -0.10 -0.04 1.64 1.28 1xpqB1 LEU 48 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1xpqB1 LEU 48 HD23 -0.62 -0.01 0.04 -0.04 0.89 0.27 1xpqB1 GLN 49 H 0.20 0.12 -0.04 -0.55 8.47 8.21 1xpqB1 GLN 49 HA 0.11 0.22 0.84 -0.75 4.36 4.77 1xpqB1 GLN 49 HB2 0.26 0.08 -0.25 -0.04 2.15 2.20 1xpqB1 GLN 49 HB3 0.20 -0.08 -0.02 -0.04 2.02 2.08 1xpqB1 GLN 49 HG2 0.05 0.05 -0.27 -0.04 2.40 2.19 1xpqB1 GLN 49 HG3 0.06 0.08 -0.04 -0.04 2.39 2.44 1xpqB1 GLN 49 HE21 -0.09 0.01 -0.06 -0.04 6.97 6.78 1xpqB1 GLN 49 HE22 -0.02 0.05 -0.11 -0.04 7.69 7.56 1xpqB1 THR 50 H 0.06 0.24 0.06 -0.55 8.28 8.09 1xpqB1 THR 50 HA 0.06 0.15 0.75 -0.75 4.39 4.59 1xpqB1 THR 50 HB 0.02 0.07 0.11 -0.04 4.32 4.48 1xpqB1 THR 50 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 1xpqB1 VAL 51 H 0.10 0.73 0.40 -0.55 8.24 8.92 1xpqB1 VAL 51 HA 0.04 0.24 0.96 -0.75 4.13 4.61 1xpqB1 VAL 51 HB 0.04 0.05 0.06 -0.04 2.12 2.23 1xpqB1 VAL 51 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 1xpqB1 VAL 51 HG23 0.15 0.01 -0.20 -0.04 0.95 0.87 1xpqB1 THR 52 H 0.04 0.19 0.15 -0.55 8.28 8.11 1xpqB1 THR 52 HA 0.03 0.40 1.01 -0.75 4.39 5.08 1xpqB1 THR 52 HB 0.01 -0.05 0.13 -0.04 4.32 4.36 1xpqB1 THR 52 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 1xpqB1 GLY 53 H 0.15 0.37 -0.06 -0.55 8.43 8.35 1xpqB1 GLY 53 HA2 0.09 0.24 0.87 -0.51 4.01 4.71 1xpqB1 GLY 53 HA3 0.20 -0.06 0.25 -0.51 4.01 3.89 1xpqB1 TYR 54 H 0.24 0.10 0.02 -0.55 8.29 8.10 1xpqB1 TYR 54 HA 0.02 0.04 0.39 -0.75 4.56 4.25 1xpqB1 TYR 54 HB2 0.01 0.05 -0.00 -0.04 3.06 3.07 1xpqB1 TYR 54 HB3 0.06 -0.04 0.04 -0.04 2.98 2.99 1xpqB1 TYR 54 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.03 1xpqB1 TYR 54 HE2 0.02 0.07 -0.03 -0.04 6.85 6.87 1xpqB1 GLN 55 H -0.22 0.13 0.19 -0.55 8.47 8.02 1xpqB1 GLN 55 HA -0.24 0.02 0.35 -0.75 4.36 3.74 1xpqB1 GLN 55 HB2 -0.70 0.12 -0.27 -0.04 2.15 1.27 1xpqB1 GLN 55 HB3 -0.32 0.03 0.20 -0.04 2.02 1.89 1xpqB1 GLN 55 HG2 -1.46 -0.08 -0.05 -0.04 2.40 0.77 1xpqB1 GLN 55 HG3 -0.81 0.04 -0.03 -0.04 2.39 1.55 1xpqB1 GLN 55 HE21 -0.09 0.01 0.02 -0.04 6.97 6.86 1xpqB1 GLN 55 HE22 -0.15 -0.02 0.02 -0.04 7.69 7.50 1xpqB1 GLY 56 H -0.06 0.24 -0.18 -0.55 8.43 7.88 1xpqB1 GLY 56 HA2 -0.04 -0.01 0.23 -0.51 4.01 3.68 1xpqB1 GLY 56 HA3 -0.07 0.03 0.28 -0.51 4.01 3.75 1xpqB1 ARG 57 H -0.02 0.25 -0.50 -0.55 8.46 7.63 1xpqB1 ARG 57 HA -0.14 0.10 0.43 -0.75 4.34 3.98 1xpqB1 ARG 57 HB2 0.05 -0.15 -0.15 -0.04 1.90 1.61 1xpqB1 ARG 57 HB3 -0.25 -0.03 -0.04 -0.04 1.80 1.44 1xpqB1 ARG 57 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 1xpqB1 ARG 57 HG3 0.03 0.34 -0.06 -0.04 1.67 1.94 1xpqB1 ARG 57 HD2 0.36 -0.11 -0.13 -0.04 3.22 3.30 1xpqB1 ARG 57 HD3 0.22 -0.09 -0.17 -0.04 3.22 3.14 1xpqB1 LYS 58 H -0.39 0.20 0.13 -0.55 8.42 7.81 1xpqB1 LYS 58 HA -0.21 0.43 0.99 -0.75 4.32 4.78 1xpqB1 LYS 58 HB2 -0.15 -0.02 0.02 -0.04 1.87 1.68 1xpqB1 LYS 58 HB3 -0.11 -0.12 -0.10 -0.04 1.79 1.42 1xpqB1 LYS 58 HG2 -0.06 -0.02 -0.20 -0.04 1.46 1.14 1xpqB1 LYS 58 HG3 -0.10 0.16 -0.52 -0.04 1.46 0.96 1xpqB1 LYS 58 HD2 -0.05 0.05 -0.10 -0.04 1.69 1.54 1xpqB1 LYS 58 HD3 -0.08 0.02 -0.08 -0.04 1.68 1.51 1xpqB1 LYS 58 HE2 -0.05 0.03 -0.08 -0.04 2.99 2.86 1xpqB1 LYS 58 HE3 -0.06 -0.11 -0.10 -0.04 2.99 2.68 1xpqB1 TYR 59 H 0.02 0.62 0.25 -0.55 8.29 8.64 1xpqB1 TYR 59 HA 0.03 0.19 0.85 -0.75 4.56 4.88 1xpqB1 TYR 59 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.89 1xpqB1 TYR 59 HB3 0.03 0.03 -0.10 -0.04 2.98 2.90 1xpqB1 TYR 59 HD2 0.03 0.01 -0.22 -0.04 7.15 6.94 1xpqB1 TYR 59 HE2 0.06 -0.04 -0.23 -0.04 6.85 6.59 1xpqB1 ASP 60 H 0.07 0.24 0.08 -0.55 8.40 8.24 1xpqB1 ASP 60 HA 0.07 0.05 0.64 -0.75 4.63 4.62 1xpqB1 ASP 60 HB2 -0.11 0.01 0.25 -0.04 2.71 2.82 1xpqB1 ASP 60 HB3 -0.00 0.41 0.07 -0.04 2.70 3.14 1xpqB1 ILE 61 H 0.13 0.40 0.26 -0.55 8.25 8.49 1xpqB1 ILE 61 HA 0.13 0.02 0.25 -0.75 4.18 3.83 1xpqB1 ILE 61 HB 0.09 0.00 0.06 -0.04 1.89 2.00 1xpqB1 ILE 61 HG12 -0.00 0.07 -0.18 -0.04 1.49 1.34 1xpqB1 ILE 61 HG13 0.13 -0.08 0.01 -0.04 1.21 1.23 1xpqB1 ILE 61 HG23 0.16 0.01 -0.15 -0.04 0.93 0.91 1xpqB1 ILE 61 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.60 1xpqB1 GLY 62 H 0.19 -0.00 -0.64 -0.55 8.43 7.43 1xpqB1 GLY 62 HA2 0.19 0.15 0.75 -0.51 4.01 4.58 1xpqB1 GLY 62 HA3 0.20 -0.13 0.35 -0.51 4.01 3.92 1xpqB1 ALA 63 H -0.18 0.33 0.32 -0.55 8.40 8.32 1xpqB1 ALA 63 HA -0.07 0.06 0.50 -0.75 4.34 4.08 1xpqB1 ALA 63 HB3 -0.43 -0.02 0.17 -0.04 1.41 1.09 1xpqB1 SER 64 H 0.06 -0.04 0.28 -0.55 8.46 8.22 1xpqB1 SER 64 HA -0.09 0.11 0.98 -0.75 4.49 4.74 1xpqB1 SER 64 HB2 -0.18 0.32 -0.12 -0.04 3.95 3.93 1xpqB1 SER 64 HB3 -0.64 -0.03 0.04 -0.04 3.93 3.26 1xpqB1 TRP 65 H 0.22 0.02 0.24 -0.55 7.97 7.90 1xpqB1 TRP 65 HA -0.28 0.24 1.26 -0.75 4.62 5.08 1xpqB1 TRP 65 HB2 -0.29 -0.02 -0.02 -0.04 3.23 2.86 1xpqB1 TRP 65 HB3 -0.18 0.01 -0.18 -0.04 3.23 2.83 1xpqB1 TRP 65 HD1 0.13 -0.06 -0.55 -0.04 7.22 6.71 1xpqB1 TRP 65 HE1 0.19 0.01 -0.12 -0.04 10.20 10.25 1xpqB1 TRP 65 HE3 0.07 -0.09 -0.00 -0.04 7.59 7.53 1xpqB1 TRP 65 HZ2 0.05 0.02 -0.08 -0.04 7.44 7.39 1xpqB1 TRP 65 HZ3 0.13 0.08 -0.05 -0.04 7.13 7.25 1xpqB1 TRP 65 HH2 0.14 0.05 -0.08 -0.04 7.19 7.27 1xpqB1 HIS 66 H -0.02 0.85 0.29 -0.55 8.41 8.99 1xpqB1 HIS 66 HA 0.00 0.03 0.80 -0.75 4.63 4.70 1xpqB1 HIS 66 HB2 -0.42 -0.00 0.27 -0.04 3.26 3.07 1xpqB1 HIS 66 HB3 -0.29 0.04 0.05 -0.04 3.20 2.95 1xpqB1 HIS 66 HD2 -0.16 0.03 -0.17 -0.04 6.97 6.63 1xpqB1 HIS 66 HE1 -0.11 -0.01 -0.14 -0.04 7.75 7.44 1xpqB1 HIS 67 H 0.07 0.10 0.08 -0.55 8.41 8.11 1xpqB1 HIS 67 HA 0.02 0.14 0.65 -0.75 4.63 4.68 1xpqB1 HIS 67 HB2 0.28 -0.03 0.04 -0.04 3.26 3.52 1xpqB1 HIS 67 HB3 0.16 0.02 0.10 -0.04 3.20 3.44 1xpqB1 HIS 67 HD2 0.14 -0.02 0.05 -0.04 6.97 7.10 1xpqB1 HIS 67 HE1 -0.38 0.03 -0.06 -0.04 7.75 7.30 1xpqB1 ASP 68 H 0.15 0.21 0.03 -0.55 8.40 8.24 1xpqB1 ASP 68 HA 0.08 0.10 0.20 -0.75 4.63 4.25 1xpqB1 ASP 68 HB2 -0.06 0.08 0.04 -0.04 2.71 2.73 1xpqB1 ASP 68 HB3 0.04 -0.02 0.25 -0.04 2.70 2.92 1xpqB1 THR 69 H -0.10 0.38 -0.26 -0.55 8.28 7.75 1xpqB1 THR 69 HA -0.34 0.02 0.16 -0.75 4.39 3.48 1xpqB1 THR 69 HB -0.62 0.01 -0.04 -0.04 4.32 3.62 1xpqB1 THR 69 HG23 -1.05 -0.00 -0.09 -0.04 1.22 0.03 1xpqB1 LEU 70 H -0.01 0.43 -0.36 -0.55 8.37 7.89 1xpqB1 LEU 70 HA 0.06 0.12 0.55 -0.75 4.35 4.32 1xpqB1 LEU 70 HB2 0.02 -0.00 0.00 -0.04 1.64 1.62 1xpqB1 LEU 70 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1xpqB1 LEU 70 HG 0.03 -0.09 -0.03 -0.04 1.64 1.50 1xpqB1 LEU 70 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 1xpqB1 LEU 70 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1xpqB1 THR 71 H -0.03 0.21 0.01 -0.55 8.28 7.92 1xpqB1 THR 71 HA 0.01 0.27 0.93 -0.75 4.39 4.84 1xpqB1 THR 71 HB 0.01 0.01 0.03 -0.04 4.32 4.34 1xpqB1 THR 71 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 1xpqB1 ASN 72 H -0.18 0.65 0.22 -0.55 8.53 8.68 1xpqB1 ASN 72 HA -0.67 0.00 0.36 -0.75 4.76 3.69 1xpqB1 ASN 72 HB2 -0.56 0.21 0.09 -0.04 2.88 2.58 1xpqB1 ASN 72 HB3 -0.19 0.01 0.00 -0.04 2.79 2.57 1xpqB1 ASN 72 HD21 0.13 -0.14 0.03 -0.04 7.03 7.01 1xpqB1 ASN 72 HD22 -0.12 0.38 0.02 -0.04 7.74 7.98 1xpqB1 PRO 73 HA -0.03 0.15 0.39 -0.51 4.44 4.43 1xpqB1 PRO 73 HB2 0.30 0.05 -0.01 -0.04 2.28 2.57 1xpqB1 PRO 73 HB3 0.16 0.12 0.12 -0.04 2.02 2.38 1xpqB1 PRO 73 HG2 0.21 -0.19 0.13 -0.04 2.03 2.14 1xpqB1 PRO 73 HG3 0.35 0.11 0.07 -0.04 2.03 2.52 1xpqB1 PRO 73 HD2 -0.17 -0.05 0.15 -0.04 3.68 3.56 1xpqB1 PRO 73 HD3 0.05 0.26 0.15 -0.04 3.65 4.06 1xpqB1 LEU 74 H -0.28 0.10 -0.10 -0.55 8.37 7.55 1xpqB1 LEU 74 HA -1.11 0.13 0.35 -0.75 4.35 2.97 1xpqB1 LEU 74 HB2 -0.91 0.04 0.09 -0.04 1.64 0.81 1xpqB1 LEU 74 HB3 -0.21 -0.11 0.06 -0.04 1.64 1.34 1xpqB1 LEU 74 HG -0.18 0.02 -0.24 -0.04 1.64 1.20 1xpqB1 LEU 74 HD13 -0.95 0.02 -0.02 -0.04 0.93 -0.06 1xpqB1 LEU 74 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.64 1xpqB1 PHE 75 H -0.19 0.07 -0.29 -0.55 8.34 7.38 1xpqB1 PHE 75 HA -0.81 -0.01 0.30 -0.75 4.62 3.34 1xpqB1 PHE 75 HB2 -0.51 -0.12 0.02 -0.04 3.15 2.50 1xpqB1 PHE 75 HB3 -0.34 0.24 0.04 -0.04 3.06 2.95 1xpqB1 PHE 75 HD2 -0.69 0.07 -0.08 -0.04 7.28 6.54 1xpqB1 PHE 75 HE2 -1.42 0.03 -0.13 -0.04 7.38 5.83 1xpqB1 PHE 75 HZ -0.08 0.02 -0.13 -0.04 7.32 7.09 1xpqB1 LEU 76 H -0.17 0.54 -0.22 -0.55 8.37 7.97 1xpqB1 LEU 76 HA -0.41 -0.01 0.30 -0.75 4.35 3.48 1xpqB1 LEU 76 HB2 -0.09 0.08 0.03 -0.04 1.64 1.62 1xpqB1 LEU 76 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.49 1xpqB1 LEU 76 HG -0.06 0.33 -0.22 -0.04 1.64 1.65 1xpqB1 LEU 76 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 1xpqB1 LEU 76 HD23 0.12 -0.09 -0.23 -0.04 0.89 0.65 1xpqB1 GLU 77 H -0.25 0.50 -0.27 -0.55 8.60 8.03 1xpqB1 GLU 77 HA -0.07 0.03 0.41 -0.75 4.29 3.90 1xpqB1 GLU 77 HB2 -0.09 0.02 0.09 -0.04 2.09 2.06 1xpqB1 GLU 77 HB3 -0.23 0.10 0.18 -0.04 1.99 2.00 1xpqB1 GLU 77 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.15 1xpqB1 GLU 77 HG3 0.05 0.00 0.01 -0.04 2.34 2.35 1xpqB1 GLU 78 H -0.28 0.49 -0.05 -0.55 8.60 8.21 1xpqB1 GLU 78 HA -0.07 0.01 0.33 -0.75 4.29 3.81 1xpqB1 GLU 78 HB2 -0.30 0.14 0.11 -0.04 2.09 1.99 1xpqB1 GLU 78 HB3 0.08 -0.07 -0.05 -0.04 1.99 1.91 1xpqB1 GLU 78 HG2 -0.18 0.12 0.01 -0.04 2.34 2.25 1xpqB1 GLU 78 HG3 -0.09 -0.12 -0.09 -0.04 2.34 2.00 1xpqB1 ALA 79 H -0.40 0.51 -0.32 -0.55 8.40 7.64 1xpqB1 ALA 79 HA 0.10 -0.01 0.45 -0.75 4.34 4.13 1xpqB1 ALA 79 HB3 -0.38 0.03 0.04 -0.04 1.41 1.05 1xpqB1 GLN 80 H -0.11 0.61 0.01 -0.55 8.47 8.42 1xpqB1 GLN 80 HA -0.03 -0.00 0.35 -0.75 4.36 3.93 1xpqB1 GLN 80 HB2 -0.05 0.16 0.18 -0.04 2.15 2.40 1xpqB1 GLN 80 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 1xpqB1 GLN 80 HG2 -0.04 0.01 0.04 -0.04 2.40 2.37 1xpqB1 GLN 80 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.34 1xpqB1 GLN 80 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1xpqB1 GLN 80 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 1xpqB1 LEU 81 H -0.05 0.33 -0.54 -0.55 8.37 7.56 1xpqB1 LEU 81 HA -0.02 0.04 0.46 -0.75 4.35 4.07 1xpqB1 LEU 81 HB2 -0.04 0.22 0.13 -0.04 1.64 1.91 1xpqB1 LEU 81 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1xpqB1 LEU 81 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 1xpqB1 LEU 81 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1xpqB1 LEU 81 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1xpqB1 SER 82 H -0.05 0.40 -0.05 -0.55 8.46 8.21 1xpqB1 SER 82 HA -0.08 0.00 0.33 -0.75 4.49 3.99 1xpqB1 SER 82 HB2 -0.06 0.07 0.18 -0.04 3.95 4.09 1xpqB1 SER 82 HB3 -0.15 0.03 0.05 -0.04 3.93 3.82 1xpqB1 LEU 83 H -0.02 0.53 -0.22 -0.55 8.37 8.11 1xpqB1 LEU 83 HA -0.01 0.01 0.38 -0.75 4.35 3.98 1xpqB1 LEU 83 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 1xpqB1 LEU 83 HB3 -0.01 0.12 0.06 -0.04 1.64 1.76 1xpqB1 LEU 83 HG -0.00 0.02 -0.04 -0.04 1.64 1.58 1xpqB1 LEU 83 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1xpqB1 LEU 83 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1xpqB1 ASN 84 H -0.02 0.31 -0.49 -0.55 8.53 7.79 1xpqB1 ASN 84 HA -0.01 0.12 0.75 -0.75 4.76 4.87 1xpqB1 ASN 84 HB2 -0.02 -0.01 0.25 -0.04 2.88 3.06 1xpqB1 ASN 84 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.71 1xpqB1 ASN 84 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.89 1xpqB1 ASN 84 HD22 -0.01 0.02 -0.16 -0.04 7.74 7.55 1xpqB1 ASP 85 H -0.03 0.44 0.19 -0.55 8.40 8.46 1xpqB1 ASP 85 HA -0.02 0.13 0.57 -0.75 4.63 4.55 1xpqB1 ASP 85 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.77 1xpqB1 ASP 85 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 1xpqB1 GLY 86 H -0.03 0.33 -0.44 -0.55 8.43 7.73 1xpqB1 GLY 86 HA2 -0.04 0.14 0.32 -0.51 4.01 3.93 1xpqB1 GLY 86 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 1xpqB1 ARG 87 H -0.05 0.07 -0.57 -0.55 8.46 7.36 1xpqB1 ARG 87 HA -0.06 0.03 0.35 -0.75 4.34 3.92 1xpqB1 ARG 87 HB2 -0.06 -0.05 -0.07 -0.04 1.90 1.68 1xpqB1 ARG 87 HB3 -0.07 0.01 -0.08 -0.04 1.80 1.62 1xpqB1 ARG 87 HG2 -0.04 0.02 0.03 -0.04 1.67 1.63 1xpqB1 ARG 87 HG3 -0.04 0.07 0.00 -0.04 1.67 1.66 1xpqB1 ARG 87 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1xpqB1 ARG 87 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.10 1xpqB1 THR 88 H -0.08 0.13 0.14 -0.55 8.28 7.91 1xpqB1 THR 88 HA -0.21 0.14 0.82 -0.75 4.39 4.39 1xpqB1 THR 88 HB -0.07 -0.02 0.19 -0.04 4.32 4.37 1xpqB1 THR 88 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.04 1xpqB1 ARG 89 H -0.47 0.21 0.14 -0.55 8.46 7.79 1xpqB1 ARG 89 HA -0.14 0.23 0.63 -0.75 4.34 4.31 1xpqB1 ARG 89 HB2 -0.41 0.02 0.00 -0.04 1.90 1.47 1xpqB1 ARG 89 HB3 -0.04 -0.09 -0.04 -0.04 1.80 1.60 1xpqB1 ARG 89 HG2 -0.09 0.00 -0.14 -0.04 1.67 1.40 1xpqB1 ARG 89 HG3 -0.17 0.09 -0.21 -0.04 1.67 1.34 1xpqB1 ARG 89 HD2 -0.09 0.18 0.03 -0.04 3.22 3.29 1xpqB1 ARG 89 HD3 -0.03 -0.10 -0.03 -0.04 3.22 3.02 1xpqB1 PHE 90 H -0.74 0.28 0.08 -0.55 8.34 7.41 1xpqB1 PHE 90 HA -0.05 0.12 0.64 -0.75 4.62 4.57 1xpqB1 PHE 90 HB2 -0.02 -0.05 -0.27 -0.04 3.15 2.77 1xpqB1 PHE 90 HB3 0.03 -0.01 -0.28 -0.04 3.06 2.76 1xpqB1 PHE 90 HD2 0.02 0.00 -0.49 -0.04 7.28 6.77 1xpqB1 PHE 90 HE2 0.10 0.03 -0.27 -0.04 7.38 7.20 1xpqB1 PHE 90 HZ -0.04 0.04 -0.08 -0.04 7.32 7.20 1xpqB1 VAL 91 H 0.24 0.52 0.21 -0.55 8.24 8.67 1xpqB1 VAL 91 HA 0.31 0.16 0.73 -0.75 4.13 4.58 1xpqB1 VAL 91 HB 0.14 0.11 -0.18 -0.04 2.12 2.15 1xpqB1 VAL 91 HG13 0.24 -0.00 -0.13 -0.04 0.97 1.03 1xpqB1 VAL 91 HG23 0.18 0.05 -0.08 -0.04 0.95 1.05 1xpqB1 PHE 92 H 0.51 0.26 0.12 -0.55 8.34 8.68 1xpqB1 PHE 92 HA 0.19 0.10 0.93 -0.75 4.62 5.08 1xpqB1 PHE 92 HB2 0.12 0.06 0.23 -0.04 3.15 3.52 1xpqB1 PHE 92 HB3 0.10 -0.02 0.10 -0.04 3.06 3.19 1xpqB1 PHE 92 HD2 0.13 -0.02 -0.08 -0.04 7.28 7.28 1xpqB1 PHE 92 HE2 0.13 0.02 -0.17 -0.04 7.38 7.32 1xpqB1 PHE 92 HZ 0.12 0.05 -0.13 -0.04 7.32 7.32 1xpqB1 ASP 93 H 0.27 0.12 0.22 -0.55 8.40 8.47 1xpqB1 ASP 93 HA 0.17 0.31 0.80 -0.75 4.63 5.16 1xpqB1 ASP 93 HB2 0.12 -0.03 0.07 -0.04 2.71 2.83 1xpqB1 ASP 93 HB3 0.14 0.03 -0.06 -0.04 2.70 2.77 1xpqB1 ASP 94 H 0.21 0.06 -0.10 -0.55 8.40 8.02 1xpqB1 ASP 94 HA 0.14 -0.00 0.46 -0.75 4.63 4.48 1xpqB1 ASP 94 HB2 0.15 0.04 0.09 -0.04 2.71 2.95 1xpqB1 ASP 94 HB3 0.12 0.07 0.04 -0.04 2.70 2.89 1xpqB1 ASP 95 H 0.17 0.20 0.25 -0.55 8.40 8.47 1xpqB1 ASP 95 HA 0.08 0.18 0.61 -0.75 4.63 4.74 1xpqB1 ASP 95 HB2 0.05 0.23 -0.29 -0.04 2.71 2.66 1xpqB1 ASP 95 HB3 -0.00 -0.13 -0.07 -0.04 2.70 2.46 1xpqB1 ASN 96 H 0.04 0.23 0.14 -0.55 8.53 8.39 1xpqB1 ASN 96 HA 0.12 0.05 0.71 -0.75 4.76 4.89 1xpqB1 ASN 96 HB2 0.00 0.05 0.21 -0.04 2.88 3.10 1xpqB1 ASN 96 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1xpqB1 ASN 96 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1xpqB1 ASN 96 HD22 -0.02 0.06 0.08 -0.04 7.74 7.81 1xpqB1 PHE 97 H 0.42 0.12 0.18 -0.55 8.34 8.51 1xpqB1 PHE 97 HA -0.14 0.21 0.30 -0.75 4.62 4.24 1xpqB1 PHE 97 HB2 -0.17 -0.05 0.10 -0.04 3.15 2.99 1xpqB1 PHE 97 HB3 -0.92 -0.04 -0.11 -0.04 3.06 1.95 1xpqB1 PHE 97 HD2 -0.35 0.04 -0.02 -0.04 7.28 6.91 1xpqB1 PHE 97 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.08 1xpqB1 PHE 97 HZ -0.39 0.01 -0.07 -0.04 7.32 6.83 1xpqB1 ILE 98 H -0.23 0.44 0.29 -0.55 8.25 8.19 1xpqB1 ILE 98 HA 0.02 0.14 0.90 -0.75 4.18 4.48 1xpqB1 ILE 98 HB -0.13 -0.01 0.21 -0.04 1.89 1.92 1xpqB1 ILE 98 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 1xpqB1 ILE 98 HG13 -0.06 0.08 -0.12 -0.04 1.21 1.07 1xpqB1 ILE 98 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1xpqB1 ILE 98 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1xpqB1 TYR 99 H 0.25 0.12 -0.00 -0.55 8.29 8.10 1xpqB1 TYR 99 HA 0.08 0.33 0.79 -0.75 4.56 5.01 1xpqB1 TYR 99 HB2 0.05 -0.11 -0.02 -0.04 3.06 2.94 1xpqB1 TYR 99 HB3 0.06 0.04 -0.06 -0.04 2.98 2.98 1xpqB1 TYR 99 HD2 0.12 0.02 -0.05 -0.04 7.15 7.20 1xpqB1 TYR 99 HE2 0.08 0.04 -0.01 -0.04 6.85 6.92 1xpqB1 ILE 100 H 0.14 0.52 0.35 -0.55 8.25 8.72 1xpqB1 ILE 100 HA 0.05 0.32 1.09 -0.75 4.18 4.88 1xpqB1 ILE 100 HB 0.04 -0.05 0.00 -0.04 1.89 1.84 1xpqB1 ILE 100 HG12 -0.00 0.01 -0.32 -0.04 1.49 1.14 1xpqB1 ILE 100 HG13 -0.02 0.00 -0.53 -0.04 1.21 0.62 1xpqB1 ILE 100 HG23 0.09 -0.02 -0.36 -0.04 0.93 0.60 1xpqB1 ILE 100 HD13 -0.11 0.02 -0.14 -0.04 0.88 0.62 1xpqB1 ASP 101 H -0.03 0.80 0.34 -0.55 8.40 8.97 1xpqB1 ASP 101 HA 0.06 0.20 0.89 -0.75 4.63 5.03 1xpqB1 ASP 101 HB2 -0.20 0.06 0.04 -0.04 2.71 2.57 1xpqB1 ASP 101 HB3 -0.23 -0.02 0.16 -0.04 2.70 2.57 1xpqB1 GLU 102 H -0.51 0.26 0.12 -0.55 8.60 7.93 1xpqB1 GLU 102 HA -0.60 0.09 0.30 -0.75 4.29 3.31 1xpqB1 GLU 102 HB2 -3.57 0.03 0.11 -0.04 2.09 -1.38 1xpqB1 GLU 102 HB3 -1.02 -0.06 0.14 -0.04 1.99 1.01 1xpqB1 GLU 102 HG2 -0.55 0.04 -0.33 -0.04 2.34 1.47 1xpqB1 GLU 102 HG3 -0.73 0.02 -0.01 -0.04 2.34 1.58 1xpqB1 GLU 103 H -0.24 -0.01 -0.14 -0.55 8.60 7.67 1xpqB1 GLU 103 HA -0.14 0.19 0.62 -0.75 4.29 4.20 1xpqB1 GLU 103 HB2 -0.04 -0.10 0.10 -0.04 2.09 2.01 1xpqB1 GLU 103 HB3 -0.04 0.05 -0.04 -0.04 1.99 1.92 1xpqB1 GLU 103 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 1xpqB1 GLU 103 HG3 -0.18 -0.05 -0.02 -0.04 2.34 2.05 1xpqB1 ARG 104 H -0.09 -0.08 -0.10 -0.55 8.46 7.63 1xpqB1 ARG 104 HA -0.04 0.18 0.56 -0.75 4.34 4.29 1xpqB1 ARG 104 HB2 -0.07 -0.06 0.03 -0.04 1.90 1.75 1xpqB1 ARG 104 HB3 -0.25 -0.02 -0.03 -0.04 1.80 1.46 1xpqB1 ARG 104 HG2 -0.08 0.04 -0.15 -0.04 1.67 1.45 1xpqB1 ARG 104 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1xpqB1 ARG 104 HD2 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1xpqB1 ARG 104 HD3 -0.32 -0.03 -0.12 -0.04 3.22 2.72 1xpqB1 GLY 105 H -0.09 0.59 0.05 -0.55 8.43 8.43 1xpqB1 GLY 105 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 1xpqB1 GLY 105 HA3 -0.03 0.20 0.85 -0.51 4.01 4.52 1xpqB1 ARG 106 H -0.01 0.23 0.15 -0.55 8.46 8.27 1xpqB1 ARG 106 HA 0.02 0.28 0.76 -0.75 4.34 4.65 1xpqB1 ARG 106 HB2 0.01 0.04 0.26 -0.04 1.90 2.17 1xpqB1 ARG 106 HB3 0.04 -0.05 0.12 -0.04 1.80 1.86 1xpqB1 ARG 106 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 1xpqB1 ARG 106 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 1xpqB1 ARG 106 HD2 0.00 0.10 -0.02 -0.04 3.22 3.25 1xpqB1 ARG 106 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 1xpqB1 VAL 107 H -0.01 0.37 0.28 -0.55 8.24 8.33 1xpqB1 VAL 107 HA -0.05 0.14 0.54 -0.75 4.13 3.99 1xpqB1 VAL 107 HB -0.16 -0.08 0.12 -0.04 2.12 1.97 1xpqB1 VAL 107 HG13 -0.42 0.04 -0.08 -0.04 0.97 0.46 1xpqB1 VAL 107 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 1xpqB1 ASP 108 H 0.09 0.17 -0.48 -0.55 8.40 7.63 1xpqB1 ASP 108 HA 0.14 0.04 0.82 -0.75 4.63 4.87 1xpqB1 ASP 108 HB2 0.25 0.12 0.12 -0.04 2.71 3.16 1xpqB1 ASP 108 HB3 0.33 -0.39 0.14 -0.04 2.70 2.74 1xpqB1 HIS 109 H 0.19 0.06 0.19 -0.55 8.41 8.30 1xpqB1 HIS 109 HA 0.05 -0.03 0.33 -0.75 4.63 4.23 1xpqB1 HIS 109 HB2 0.07 -0.00 -0.02 -0.04 3.26 3.27 1xpqB1 HIS 109 HB3 0.05 0.18 -0.10 -0.04 3.20 3.28 1xpqB1 HIS 109 HD2 0.03 0.03 0.07 -0.04 6.97 7.06 1xpqB1 HIS 109 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1xpqB1 ASP 110 H 0.03 -0.07 -0.38 -0.55 8.40 7.43 1xpqB1 ASP 110 HA -0.03 0.24 0.57 -0.75 4.63 4.66 1xpqB1 ASP 110 HB2 0.01 0.23 -0.16 -0.04 2.71 2.76 1xpqB1 ASP 110 HB3 0.00 -0.24 0.08 -0.04 2.70 2.50 1xpqB1 LYS 111 H -0.04 0.23 0.21 -0.55 8.42 8.26 1xpqB1 LYS 111 HA -0.07 0.13 0.41 -0.75 4.32 4.04 1xpqB1 LYS 111 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 1xpqB1 LYS 111 HB3 -0.05 0.07 0.15 -0.04 1.79 1.91 1xpqB1 LYS 111 HG2 -0.02 -0.07 0.13 -0.04 1.46 1.46 1xpqB1 LYS 111 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.28 1xpqB1 LYS 111 HD2 -0.01 0.03 0.04 -0.04 1.69 1.72 1xpqB1 LYS 111 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1xpqB1 LYS 111 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1xpqB1 LYS 111 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1xpqB1 GLU 112 H -0.01 -0.07 -0.16 -0.55 8.60 7.82 1xpqB1 GLU 112 HA 0.00 0.28 0.80 -0.75 4.29 4.62 1xpqB1 GLU 112 HB2 0.01 -0.05 0.01 -0.04 2.09 2.03 1xpqB1 GLU 112 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1xpqB1 GLU 112 HG2 0.00 0.10 -0.12 -0.04 2.34 2.28 1xpqB1 GLU 112 HG3 -0.00 -0.10 -0.04 -0.04 2.34 2.15 1xpqB1 LEU 113 H 0.01 -0.08 -0.10 -0.55 8.37 7.64 1xpqB1 LEU 113 HA 0.05 0.14 0.49 -0.75 4.35 4.27 1xpqB1 LEU 113 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 1xpqB1 LEU 113 HB3 0.04 0.01 -0.06 -0.04 1.64 1.59 1xpqB1 LEU 113 HG 0.03 -0.04 -0.04 -0.04 1.64 1.55 1xpqB1 LEU 113 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.89 1xpqB1 LEU 113 HD23 0.13 0.03 -0.12 -0.04 0.89 0.88 1xpqB1 LEU 114 H -0.00 0.37 -0.13 -0.55 8.37 8.06 1xpqB1 LEU 114 HA 0.01 0.00 0.31 -0.75 4.35 3.91 1xpqB1 LEU 114 HB2 0.02 0.15 -0.09 -0.04 1.64 1.68 1xpqB1 LEU 114 HB3 0.02 -0.11 0.11 -0.04 1.64 1.62 1xpqB1 LEU 114 HG 0.00 0.03 -0.45 -0.04 1.64 1.18 1xpqB1 LEU 114 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1xpqB1 LEU 114 HD23 -0.03 0.07 0.00 -0.04 0.89 0.90 1xpqB1 LEU 115 H 0.01 0.04 -0.12 -0.55 8.37 7.76 1xpqB1 LEU 115 HA 0.03 0.24 0.49 -0.75 4.35 4.36 1xpqB1 LEU 115 HB2 -0.06 -0.08 0.10 -0.04 1.64 1.56 1xpqB1 LEU 115 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.54 1xpqB1 LEU 115 HG 0.01 -0.05 -0.05 -0.04 1.64 1.50 1xpqB1 LEU 115 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1xpqB1 LEU 115 HD23 0.08 0.07 -0.15 -0.04 0.89 0.85 1xpqB1 GLU 116 H 0.02 0.04 0.02 -0.55 8.60 8.14 1xpqB1 GLU 116 HA -0.00 0.10 0.36 -0.75 4.29 4.00 1xpqB1 GLU 116 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 1xpqB1 GLU 116 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 1xpqB1 GLU 116 HG2 0.12 0.09 0.07 -0.04 2.34 2.57 1xpqB1 GLU 116 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 1xpqB1 ILE 117 H 0.03 0.04 -0.45 -0.55 8.25 7.31 1xpqB1 ILE 117 HA 0.03 0.07 0.37 -0.75 4.18 3.89 1xpqB1 ILE 117 HB 0.03 0.15 0.08 -0.04 1.89 2.11 1xpqB1 ILE 117 HG12 0.03 0.03 0.00 -0.04 1.49 1.51 1xpqB1 ILE 117 HG13 0.03 -0.15 -0.01 -0.04 1.21 1.04 1xpqB1 ILE 117 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1xpqB1 ILE 117 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 1xpqB1 VAL 118 H 0.04 0.41 -0.02 -0.55 8.24 8.13 1xpqB1 VAL 118 HA 0.08 0.04 0.44 -0.75 4.13 3.93 1xpqB1 VAL 118 HB 0.16 0.00 0.05 -0.04 2.12 2.30 1xpqB1 VAL 118 HG13 0.08 0.05 0.12 -0.04 0.97 1.17 1xpqB1 VAL 118 HG23 0.07 0.02 0.05 -0.04 0.95 1.04 1xpqB1 ASP 119 H 0.03 0.59 -0.30 -0.55 8.40 8.16 1xpqB1 ASP 119 HA 0.01 0.01 0.34 -0.75 4.63 4.24 1xpqB1 ASP 119 HB2 0.03 -0.03 -0.00 -0.04 2.71 2.66 1xpqB1 ASP 119 HB3 0.03 0.25 0.23 -0.04 2.70 3.17 1xpqB1 ASN 120 H 0.02 0.58 -0.14 -0.55 8.53 8.44 1xpqB1 ASN 120 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 1xpqB1 ASN 120 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 1xpqB1 ASN 120 HB3 0.02 0.21 0.19 -0.04 2.79 3.16 1xpqB1 ASN 120 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1xpqB1 ASN 120 HD22 0.00 0.07 -0.38 -0.04 7.74 7.39 1xpqB1 GLU 121 H 0.01 0.40 -0.10 -0.55 8.60 8.36 1xpqB1 GLU 121 HA 0.02 -0.01 0.45 -0.75 4.29 4.00 1xpqB1 GLU 121 HB2 0.07 -0.01 0.11 -0.04 2.09 2.22 1xpqB1 GLU 121 HB3 0.09 0.11 0.17 -0.04 1.99 2.33 1xpqB1 GLU 121 HG2 0.37 0.02 -0.30 -0.04 2.34 2.38 1xpqB1 GLU 121 HG3 0.16 -0.06 0.02 -0.04 2.34 2.42 1xpqB1 MET 122 H -0.19 0.62 -0.33 -0.55 8.47 8.03 1xpqB1 MET 122 HA -0.83 -0.02 0.35 -0.75 4.52 3.27 1xpqB1 MET 122 HB2 -0.43 0.20 0.15 -0.04 2.15 2.04 1xpqB1 MET 122 HB3 -0.18 0.07 0.04 -0.04 2.03 1.91 1xpqB1 MET 122 HG2 -1.92 -0.04 0.01 -0.04 2.63 0.64 1xpqB1 MET 122 HG3 -0.46 -0.03 -0.05 -0.04 2.56 1.98 1xpqB1 MET 122 HE3 0.24 -0.00 -0.06 -0.04 2.10 2.23 1xpqB1 SER 123 H -0.12 0.38 -0.42 -0.55 8.46 7.75 1xpqB1 SER 123 HA -0.75 0.08 0.57 -0.75 4.49 3.65 1xpqB1 SER 123 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 1xpqB1 SER 123 HB3 -0.06 0.15 0.23 -0.04 3.93 4.21 1xpqB1 LYS 124 H -0.08 0.53 0.10 -0.55 8.42 8.42 1xpqB1 LYS 124 HA -0.10 0.02 0.42 -0.75 4.32 3.90 1xpqB1 LYS 124 HB2 -0.01 0.10 0.21 -0.04 1.87 2.13 1xpqB1 LYS 124 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 1xpqB1 LYS 124 HG2 -0.04 -0.01 0.06 -0.04 1.46 1.42 1xpqB1 LYS 124 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1xpqB1 LYS 124 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1xpqB1 LYS 124 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 1xpqB1 LYS 124 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.89 1xpqB1 LYS 124 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1xpqB1 PHE 125 H 0.07 0.75 -0.15 -0.55 8.34 8.45 1xpqB1 PHE 125 HA -0.04 0.01 0.34 -0.75 4.62 4.17 1xpqB1 PHE 125 HB2 0.09 0.04 0.06 -0.04 3.15 3.30 1xpqB1 PHE 125 HB3 -0.17 0.10 0.04 -0.04 3.06 2.99 1xpqB1 PHE 125 HD2 -0.02 0.06 -0.10 -0.04 7.28 7.18 1xpqB1 PHE 125 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 1xpqB1 PHE 125 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.10 1xpqB1 ALA 126 H -0.16 0.28 -0.61 -0.55 8.40 7.37 1xpqB1 ALA 126 HA -0.48 -0.02 0.47 -0.75 4.34 3.55 1xpqB1 ALA 126 HB3 -0.45 0.03 0.10 -0.04 1.41 1.05 1xpqB1 GLU 127 H -0.22 0.71 0.12 -0.55 8.60 8.66 1xpqB1 GLU 127 HA -0.05 -0.02 0.40 -0.75 4.29 3.87 1xpqB1 GLU 127 HB2 -0.11 -0.02 0.06 -0.04 2.09 1.98 1xpqB1 GLU 127 HB3 -0.15 0.04 0.18 -0.04 1.99 2.02 1xpqB1 GLU 127 HG2 -0.30 0.04 -0.17 -0.04 2.34 1.87 1xpqB1 GLU 127 HG3 -0.11 -0.05 0.07 -0.04 2.34 2.21 1xpqB1 LEU 128 H -0.20 0.50 -0.44 -0.55 8.37 7.68 1xpqB1 LEU 128 HA -0.02 0.10 0.57 -0.75 4.35 4.25 1xpqB1 LEU 128 HB2 -0.17 0.06 0.12 -0.04 1.64 1.61 1xpqB1 LEU 128 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 1xpqB1 LEU 128 HG -0.12 0.04 -0.06 -0.04 1.64 1.45 1xpqB1 LEU 128 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1xpqB1 LEU 128 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 1xpqB1 GLU 129 H -0.45 0.70 0.12 -0.55 8.60 8.42 1xpqB1 GLU 129 HA -0.34 -0.02 0.31 -0.75 4.29 3.48 1xpqB1 GLU 129 HB2 -1.08 0.11 0.16 -0.04 2.09 1.24 1xpqB1 GLU 129 HB3 -0.84 -0.03 0.10 -0.04 1.99 1.18 1xpqB1 GLU 129 HG2 -0.58 -0.11 -0.04 -0.04 2.34 1.57 1xpqB1 GLU 129 HG3 -0.46 0.01 -0.04 -0.04 2.34 1.81 1xpqB1 PHE 130 H -0.05 0.16 -1.01 -0.55 8.34 6.89 1xpqB1 PHE 130 HA 0.02 0.10 0.88 -0.75 4.62 4.86 1xpqB1 PHE 130 HB2 0.02 0.16 0.08 -0.04 3.15 3.37 1xpqB1 PHE 130 HB3 0.04 -0.11 -0.00 -0.04 3.06 2.94 1xpqB1 PHE 130 HD2 0.02 0.16 -0.07 -0.04 7.28 7.34 1xpqB1 PHE 130 HE2 0.05 -0.08 -0.23 -0.04 7.38 7.08 1xpqB1 PHE 130 HZ 0.06 -0.17 0.00 -0.04 7.32 7.18 1xpqB1 HIS 131 H 0.33 0.14 0.05 -0.55 8.41 8.38 1xpqB1 HIS 131 HA 0.07 -0.18 0.35 -0.75 4.63 4.11 1xpqB1 HIS 131 HB2 0.03 -0.13 0.13 -0.04 3.26 3.25 1xpqB1 HIS 131 HB3 0.05 0.26 0.27 -0.04 3.20 3.73 1xpqB1 HIS 131 HD2 0.00 -0.09 -0.05 -0.04 6.97 6.79 1xpqB1 HIS 131 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 1xpqB1 GLN 132 H -0.06 -0.02 0.15 -0.55 8.47 7.99 1xpqB1 GLN 132 HA -0.14 -0.12 0.42 -0.75 4.36 3.76 1xpqB1 GLN 132 HB2 -0.66 0.17 0.07 -0.04 2.15 1.70 1xpqB1 GLN 132 HB3 -0.28 -0.03 0.10 -0.04 2.02 1.78 1xpqB1 GLN 132 HG2 -0.13 -0.04 0.07 -0.04 2.40 2.26 1xpqB1 GLN 132 HG3 -0.30 -0.05 -0.13 -0.04 2.39 1.86 1xpqB1 GLN 132 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.90 1xpqB1 GLN 132 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 1xpqB1 HIS 133 H -0.01 -0.18 0.08 -0.55 8.41 7.75 1xpqB1 HIS 133 HA -0.04 -0.03 0.35 -0.75 4.63 4.16 1xpqB1 HIS 133 HB2 -0.02 0.44 -0.44 -0.04 3.26 3.21 1xpqB1 HIS 133 HB3 0.01 -0.05 -0.14 -0.04 3.20 2.98 1xpqB1 HIS 133 HD2 -0.04 0.17 -0.01 -0.04 6.97 7.05 1xpqB1 HIS 133 HE1 -0.02 -0.10 0.02 -0.04 7.75 7.61 1xpqB1 LEU 134 H 0.08 0.12 0.05 -0.55 8.37 8.08 1xpqB1 LEU 134 HA 0.05 0.01 0.35 -0.75 4.35 4.01 1xpqB1 LEU 134 HB2 0.02 0.07 -0.11 -0.04 1.64 1.58 1xpqB1 LEU 134 HB3 0.02 -0.09 0.19 -0.04 1.64 1.71 1xpqB1 LEU 134 HG -0.01 0.04 0.02 -0.04 1.64 1.66 1xpqB1 LEU 134 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1xpqB1 LEU 134 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1xpqB1 GLY 135 H 0.03 0.08 0.27 -0.55 8.43 8.27 1xpqB1 GLY 135 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1xpqB1 GLY 135 HA3 0.04 0.14 0.43 -0.51 4.01 4.10 1xpqB1 VAL 136 H 0.02 -0.03 -0.14 -0.55 8.24 7.53 1xpqB1 VAL 136 HA 0.01 -0.04 0.25 -0.75 4.13 3.59 1xpqB1 VAL 136 HB 0.02 0.15 0.03 -0.04 2.12 2.27 1xpqB1 VAL 136 HG13 0.01 0.01 0.15 -0.04 0.97 1.10 1xpqB1 VAL 136 HG23 0.01 -0.04 -0.06 -0.04 0.95 0.82 1xpqB1 SER 137 H 0.04 0.04 -0.53 -0.55 8.46 7.46 1xpqB1 SER 137 HA 0.11 0.11 0.29 -0.75 4.49 4.24 1xpqB1 SER 137 HB2 0.47 -0.20 0.16 -0.04 3.95 4.33 1xpqB1 SER 137 HB3 0.18 0.38 0.13 -0.04 3.93 4.58 1xpqB1 ASP 138 H 0.30 0.08 0.03 -0.55 8.40 8.26 1xpqB1 ASP 138 HA -0.02 -0.16 0.41 -0.75 4.63 4.10 1xpqB1 ASP 138 HB2 -0.25 -0.05 -0.16 -0.04 2.71 2.20 1xpqB1 ASP 138 HB3 -0.05 0.30 0.08 -0.04 2.70 3.00 1xpqB1 CYS 139 H 0.27 0.08 0.19 -0.55 8.50 8.49 1xpqB1 CYS 139 HA 0.10 0.24 0.72 -0.75 4.58 4.88 1xpqB1 CYS 139 HB2 0.08 -0.07 0.10 -0.04 2.97 3.04 1xpqB1 CYS 139 HB3 0.10 0.18 -0.11 -0.04 2.97 3.09 1xpqB1 SER 140 H 0.08 0.16 0.17 -0.55 8.46 8.33 1xpqB1 SER 140 HA 0.13 0.34 0.44 -0.75 4.49 4.64 1xpqB1 SER 140 HB2 0.08 0.02 0.15 -0.04 3.95 4.16 1xpqB1 SER 140 HB3 0.07 0.15 0.16 -0.04 3.93 4.27 1xpqB1 PHE 141 H 0.29 0.61 0.25 -0.55 8.34 8.94 1xpqB1 PHE 141 HA 0.14 -0.02 0.37 -0.75 4.62 4.36 1xpqB1 PHE 141 HB2 0.08 0.01 -0.04 -0.04 3.15 3.16 1xpqB1 PHE 141 HB3 0.21 -0.01 0.21 -0.04 3.06 3.43 1xpqB1 PHE 141 HD2 0.23 -0.08 0.06 -0.04 7.28 7.45 1xpqB1 PHE 141 HE2 0.21 0.02 -0.01 -0.04 7.38 7.56 1xpqB1 PHE 141 HZ 0.05 0.07 -0.02 -0.04 7.32 7.38 1xpqB1 PHE 142 H 0.06 0.74 -0.16 -0.55 8.34 8.43 1xpqB1 PHE 142 HA -0.98 0.03 0.31 -0.75 4.62 3.23 1xpqB1 PHE 142 HB2 -1.45 -0.10 -0.24 -0.04 3.15 1.32 1xpqB1 PHE 142 HB3 -0.49 -0.04 0.01 -0.04 3.06 2.50 1xpqB1 PHE 142 HD2 -1.82 -0.02 -0.06 -0.04 7.28 5.33 1xpqB1 PHE 142 HE2 -0.27 0.03 -0.05 -0.04 7.38 7.06 1xpqB1 PHE 142 HZ -0.08 0.08 -0.04 -0.04 7.32 7.23 1xpqB1 GLN 143 H -0.07 0.17 -0.13 -0.55 8.47 7.90 1xpqB1 GLN 143 HA -0.43 0.04 0.39 -0.75 4.36 3.60 1xpqB1 GLN 143 HB2 -0.01 -0.06 0.17 -0.04 2.15 2.21 1xpqB1 GLN 143 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1xpqB1 GLN 143 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 1xpqB1 GLN 143 HG3 -0.04 0.00 -0.09 -0.04 2.39 2.21 1xpqB1 GLN 143 HE21 -0.03 0.00 0.00 -0.04 6.97 6.90 1xpqB1 GLN 143 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1xpqB1 LEU 144 H 0.03 0.42 -0.27 -0.55 8.37 8.00 1xpqB1 LEU 144 HA 0.07 0.02 0.39 -0.75 4.35 4.08 1xpqB1 LEU 144 HB2 0.21 -0.08 0.03 -0.04 1.64 1.76 1xpqB1 LEU 144 HB3 0.30 0.17 0.13 -0.04 1.64 2.20 1xpqB1 LEU 144 HG 0.27 -0.00 -0.21 -0.04 1.64 1.65 1xpqB1 LEU 144 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1xpqB1 LEU 144 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.06 1xpqB1 VAL 145 H -0.14 0.52 -0.07 -0.55 8.24 7.99 1xpqB1 VAL 145 HA 0.02 0.01 0.37 -0.75 4.13 3.77 1xpqB1 VAL 145 HB -0.30 0.13 0.12 -0.04 2.12 2.03 1xpqB1 VAL 145 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.96 1xpqB1 VAL 145 HG23 -0.23 0.03 0.01 -0.04 0.95 0.72 1xpqB1 MET 146 H -0.39 0.43 -0.29 -0.55 8.47 7.67 1xpqB1 MET 146 HA -0.14 0.04 0.44 -0.75 4.52 4.11 1xpqB1 MET 146 HB2 -0.35 0.09 0.10 -0.04 2.15 1.94 1xpqB1 MET 146 HB3 -0.24 -0.04 0.00 -0.04 2.03 1.71 1xpqB1 MET 146 HG2 -1.39 0.25 -0.01 -0.04 2.63 1.43 1xpqB1 MET 146 HG3 -0.83 -0.04 -0.06 -0.04 2.56 1.59 1xpqB1 MET 146 HE3 0.15 0.01 -0.06 -0.04 2.10 2.16 1xpqB1 LYS 147 H -0.09 0.48 -0.14 -0.55 8.42 8.12 1xpqB1 LYS 147 HA -0.04 -0.05 0.38 -0.75 4.32 3.85 1xpqB1 LYS 147 HB2 0.18 0.20 0.25 -0.04 1.87 2.45 1xpqB1 LYS 147 HB3 0.22 -0.03 0.01 -0.04 1.79 1.94 1xpqB1 LYS 147 HG2 0.01 -0.09 0.04 -0.04 1.46 1.39 1xpqB1 LYS 147 HG3 -0.02 0.18 0.08 -0.04 1.46 1.66 1xpqB1 LYS 147 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 1xpqB1 LYS 147 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1xpqB1 LYS 147 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xpqB1 LYS 147 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 1xpqB1 TYR 148 H -0.08 0.52 -0.04 -0.55 8.29 8.14 1xpqB1 TYR 148 HA -1.15 -0.03 0.28 -0.75 4.56 2.92 1xpqB1 TYR 148 HB2 -1.30 0.00 0.06 -0.04 3.06 1.78 1xpqB1 TYR 148 HB3 -0.37 0.12 0.11 -0.04 2.98 2.81 1xpqB1 TYR 148 HD2 -0.60 0.02 -0.09 -0.04 7.15 6.44 1xpqB1 TYR 148 HE2 -0.07 -0.02 -0.18 -0.04 6.85 6.54 1xpqB1 LEU 149 H -0.05 0.51 -0.25 -0.55 8.37 8.04 1xpqB1 LEU 149 HA -0.30 -0.05 0.19 -0.75 4.35 3.44 1xpqB1 LEU 149 HB2 -0.09 0.10 0.13 -0.04 1.64 1.75 1xpqB1 LEU 149 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 1xpqB1 LEU 149 HG 0.13 0.30 0.09 -0.04 1.64 2.12 1xpqB1 LEU 149 HD13 0.24 -0.03 -0.04 -0.04 0.93 1.05 1xpqB1 LEU 149 HD23 0.12 -0.04 -0.06 -0.04 0.89 0.86 1xpqB1 LEU 150 H -0.16 0.56 -0.14 -0.55 8.37 8.07 1xpqB1 LEU 150 HA -0.16 0.04 0.34 -0.75 4.35 3.82 1xpqB1 LEU 150 HB2 -0.11 0.12 0.22 -0.04 1.64 1.83 1xpqB1 LEU 150 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 1xpqB1 LEU 150 HG -0.12 0.10 -0.01 -0.04 1.64 1.58 1xpqB1 LEU 150 HD13 -0.07 -0.04 -0.24 -0.04 0.93 0.54 1xpqB1 LEU 150 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.64 1xpqB1 GLN 151 H -0.16 0.52 0.02 -0.55 8.47 8.30 1xpqB1 GLN 151 HA -0.09 -0.02 0.37 -0.75 4.36 3.86 1xpqB1 GLN 151 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1xpqB1 GLN 151 HB3 -0.16 0.04 0.06 -0.04 2.02 1.92 1xpqB1 GLN 151 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.30 1xpqB1 GLN 151 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 1xpqB1 GLN 151 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.10 1xpqB1 GLN 151 HE22 0.14 -0.01 -0.06 -0.04 7.69 7.71 1xpqB1 ARG 152 H -0.45 0.86 -0.16 -0.55 8.46 8.16 1xpqB1 ARG 152 HA -0.13 0.11 0.79 -0.75 4.34 4.36 1xpqB1 ARG 152 HB2 -0.94 0.05 -0.10 -0.04 1.90 0.87 1xpqB1 ARG 152 HB3 -0.20 -0.08 0.05 -0.04 1.80 1.53 1xpqB1 ARG 152 HG2 -0.58 0.07 -0.06 -0.04 1.67 1.07 1xpqB1 ARG 152 HG3 -0.43 -0.06 -0.09 -0.04 1.67 1.04 1xpqB1 ARG 152 HD2 0.07 0.10 -0.27 -0.04 3.22 3.08 1xpqB1 ARG 152 HD3 0.07 -0.02 -0.13 -0.04 3.22 3.10 1xpqB1 ARG 153 H -0.27 0.56 -0.26 -0.55 8.46 7.94 1xpqB1 ARG 153 HA -0.20 -0.02 0.38 -0.75 4.34 3.75 1xpqB1 ARG 153 HB2 -0.17 -0.10 -0.01 -0.04 1.90 1.57 1xpqB1 ARG 153 HB3 -0.19 0.15 0.08 -0.04 1.80 1.80 1xpqB1 ARG 153 HG2 -0.22 0.36 0.17 -0.04 1.67 1.94 1xpqB1 ARG 153 HG3 -0.22 -0.13 -0.05 -0.04 1.67 1.23 1xpqB1 ARG 153 HD2 -0.15 -0.07 -0.04 -0.04 3.22 2.93 1xpqB1 ARG 153 HD3 -0.16 0.01 0.03 -0.04 3.22 3.06 1xpqB1 GLN 154 H -0.45 0.23 -0.15 -0.55 8.47 7.55 1xpqB1 GLN 154 HA -0.33 0.04 0.35 -0.75 4.36 3.67 1xpqB1 GLN 154 HB2 -0.55 0.04 0.10 -0.04 2.15 1.71 1xpqB1 GLN 154 HB3 -1.83 0.01 0.00 -0.04 2.02 0.16 1xpqB1 GLN 154 HG2 -0.44 -0.01 -0.10 -0.04 2.40 1.81 1xpqB1 GLN 154 HG3 -0.27 -0.01 0.07 -0.04 2.39 2.13 1xpqB1 GLN 154 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 1xpqB1 GLN 154 HE22 0.13 -0.02 -0.02 -0.04 7.69 7.74 1xpqB1 PHE 155 H -0.51 0.25 -0.62 -0.55 8.34 6.92 1xpqB1 PHE 155 HA -0.04 0.15 0.80 -0.75 4.62 4.77 1xpqB1 PHE 155 HB2 -0.06 0.05 0.06 -0.04 3.15 3.16 1xpqB1 PHE 155 HB3 -0.03 -0.06 0.13 -0.04 3.06 3.06 1xpqB1 PHE 155 HD2 -0.05 0.04 -0.10 -0.04 7.28 7.14 1xpqB1 PHE 155 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1xpqB1 PHE 155 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1xpqB1 LEU 156 H -0.09 0.68 -0.30 -0.55 8.37 8.11 1xpqB1 LEU 156 HA 0.03 0.04 0.90 -0.75 4.35 4.57 1xpqB1 LEU 156 HB2 -0.08 0.07 0.06 -0.04 1.64 1.65 1xpqB1 LEU 156 HB3 -0.00 -0.13 -0.09 -0.04 1.64 1.37 1xpqB1 LEU 156 HG -0.08 0.25 -0.32 -0.04 1.64 1.45 1xpqB1 LEU 156 HD13 -0.18 -0.02 -0.26 -0.04 0.93 0.42 1xpqB1 LEU 156 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.92 1xpqB1 THR 157 H 0.02 0.10 0.12 -0.55 8.28 7.98 1xpqB1 THR 157 HA -0.01 0.20 0.48 -0.75 4.39 4.31 1xpqB1 THR 157 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 1xpqB1 THR 157 HG23 0.02 0.06 0.05 -0.04 1.22 1.32 1xpqB1 ASN 158 H -0.01 0.21 0.17 -0.55 8.53 8.35 1xpqB1 ASN 158 HA -0.03 0.16 0.35 -0.75 4.76 4.49 1xpqB1 ASN 158 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.91 1xpqB1 ASN 158 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1xpqB1 ASN 158 HD21 -0.03 0.07 0.04 -0.04 7.03 7.07 1xpqB1 ASN 158 HD22 -0.02 -0.03 0.05 -0.04 7.74 7.70 1xpqB1 ASP 159 H 0.02 0.12 -0.17 -0.55 8.40 7.82 1xpqB1 ASP 159 HA -0.03 0.06 0.40 -0.75 4.63 4.31 1xpqB1 ASP 159 HB2 0.07 0.03 0.01 -0.04 2.71 2.79 1xpqB1 ASP 159 HB3 0.17 0.00 -0.05 -0.04 2.70 2.79 1xpqB1 GLN 160 H 0.05 0.17 -0.30 -0.55 8.47 7.84 1xpqB1 GLN 160 HA 0.10 -0.00 0.48 -0.75 4.36 4.18 1xpqB1 GLN 160 HB2 0.05 0.12 0.10 -0.04 2.15 2.37 1xpqB1 GLN 160 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 1xpqB1 GLN 160 HG2 0.07 0.12 0.06 -0.04 2.40 2.61 1xpqB1 GLN 160 HG3 0.05 -0.14 0.09 -0.04 2.39 2.35 1xpqB1 GLN 160 HE21 0.05 -0.02 0.05 -0.04 6.97 7.01 1xpqB1 GLN 160 HE22 0.05 0.36 0.06 -0.04 7.69 8.11 1xpqB1 ILE 161 H 0.03 0.51 -0.23 -0.55 8.25 8.00 1xpqB1 ILE 161 HA 0.09 0.07 0.37 -0.75 4.18 3.96 1xpqB1 ILE 161 HB -0.01 0.04 0.07 -0.04 1.89 1.95 1xpqB1 ILE 161 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.33 1xpqB1 ILE 161 HG13 -0.02 0.02 -0.19 -0.04 1.21 0.97 1xpqB1 ILE 161 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1xpqB1 ILE 161 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.65 1xpqB1 ARG 162 H -0.01 0.39 -0.19 -0.55 8.46 8.09 1xpqB1 ARG 162 HA 0.12 0.08 0.51 -0.75 4.34 4.30 1xpqB1 ARG 162 HB2 -0.14 -0.01 0.01 -0.04 1.90 1.73 1xpqB1 ARG 162 HB3 -0.37 -0.02 0.13 -0.04 1.80 1.50 1xpqB1 ARG 162 HG2 -1.02 0.01 -0.41 -0.04 1.67 0.20 1xpqB1 ARG 162 HG3 -0.24 -0.06 -0.12 -0.04 1.67 1.20 1xpqB1 ARG 162 HD2 -0.23 -0.03 -0.25 -0.04 3.22 2.67 1xpqB1 ARG 162 HD3 -0.65 -0.01 -0.12 -0.04 3.22 2.39 1xpqB1 TYR 163 H 0.02 0.72 0.05 -0.55 8.29 8.53 1xpqB1 TYR 163 HA 0.02 0.15 0.80 -0.75 4.56 4.77 1xpqB1 TYR 163 HB2 0.02 0.15 0.10 -0.04 3.06 3.29 1xpqB1 TYR 163 HB3 0.01 -0.09 0.02 -0.04 2.98 2.88 1xpqB1 TYR 163 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 1xpqB1 TYR 163 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1xpqB1 LEU 164 H 0.14 0.60 -0.05 -0.55 8.37 8.51 1xpqB1 LEU 164 HA 0.07 -0.09 0.37 -0.75 4.35 3.95 1xpqB1 LEU 164 HB2 0.11 -0.07 0.15 -0.04 1.64 1.78 1xpqB1 LEU 164 HB3 0.14 0.25 0.14 -0.04 1.64 2.13 1xpqB1 LEU 164 HG 0.10 -0.02 -0.37 -0.04 1.64 1.31 1xpqB1 LEU 164 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.84 1xpqB1 LEU 164 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 1xpqB1 PRO 165 HA 0.17 0.03 0.33 -0.51 4.44 4.46 1xpqB1 PRO 165 HB2 0.27 -0.00 -0.07 -0.04 2.28 2.44 1xpqB1 PRO 165 HB3 0.30 0.04 0.02 -0.04 2.02 2.34 1xpqB1 PRO 165 HG2 0.03 0.06 -0.12 -0.04 2.03 1.96 1xpqB1 PRO 165 HG3 0.34 0.19 0.02 -0.04 2.03 2.53 1xpqB1 PRO 165 HD2 0.14 -0.04 -0.47 -0.04 3.68 3.27 1xpqB1 PRO 165 HD3 0.20 0.14 0.03 -0.04 3.65 3.99 1xpqB1 GLN 166 H 0.03 0.27 -0.54 -0.55 8.47 7.68 1xpqB1 GLN 166 HA -0.26 0.10 0.60 -0.75 4.36 4.04 1xpqB1 GLN 166 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 1xpqB1 GLN 166 HB3 -0.01 -0.14 0.04 -0.04 2.02 1.86 1xpqB1 GLN 166 HG2 -0.03 0.09 -0.02 -0.04 2.40 2.41 1xpqB1 GLN 166 HG3 0.02 0.09 -0.09 -0.04 2.39 2.38 1xpqB1 GLN 166 HE21 -0.15 -0.01 -0.08 -0.04 6.97 6.69 1xpqB1 GLN 166 HE22 -0.24 0.05 -0.07 -0.04 7.69 7.39 1xpqB1 LEU 167 H 0.03 0.52 0.04 -0.55 8.37 8.41 1xpqB1 LEU 167 HA 0.10 0.01 0.39 -0.75 4.35 4.10 1xpqB1 LEU 167 HB2 -0.19 -0.04 0.05 -0.04 1.64 1.43 1xpqB1 LEU 167 HB3 -0.08 0.18 0.13 -0.04 1.64 1.83 1xpqB1 LEU 167 HG -1.01 -0.05 -0.01 -0.04 1.64 0.53 1xpqB1 LEU 167 HD13 -0.89 -0.03 -0.08 -0.04 0.93 -0.12 1xpqB1 LEU 167 HD23 -0.10 0.02 -0.34 -0.04 0.89 0.43 1xpqB1 CYS 168 H 0.07 0.47 -0.37 -0.55 8.50 8.12 1xpqB1 CYS 168 HA 0.24 0.07 0.53 -0.75 4.58 4.67 1xpqB1 CYS 168 HB2 0.23 -0.01 0.09 -0.04 2.97 3.24 1xpqB1 CYS 168 HB3 0.14 0.06 0.01 -0.04 2.97 3.14 1xpqB1 ARG 169 H 0.03 0.48 -0.65 -0.55 8.46 7.77 1xpqB1 ARG 169 HA 0.10 0.10 0.68 -0.75 4.34 4.47 1xpqB1 ARG 169 HB2 -0.17 0.32 0.20 -0.04 1.90 2.21 1xpqB1 ARG 169 HB3 -0.21 -0.12 0.21 -0.04 1.80 1.64 1xpqB1 ARG 169 HG2 -0.60 -0.13 0.08 -0.04 1.67 0.98 1xpqB1 ARG 169 HG3 -0.55 0.35 0.11 -0.04 1.67 1.54 1xpqB1 ARG 169 HD2 -2.84 0.05 0.04 -0.04 3.22 0.43 1xpqB1 ARG 169 HD3 -0.81 -0.00 0.13 -0.04 3.22 2.49 1xpqB1 TYR 170 H 0.17 0.36 -0.43 -0.55 8.29 7.84 1xpqB1 TYR 170 HA 0.10 0.05 0.30 -0.75 4.56 4.25 1xpqB1 TYR 170 HB2 0.05 -0.04 0.03 -0.04 3.06 3.06 1xpqB1 TYR 170 HB3 0.24 0.08 0.05 -0.04 2.98 3.31 1xpqB1 TYR 170 HD2 0.10 0.29 -0.05 -0.04 7.15 7.45 1xpqB1 TYR 170 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 1xpqB1 LEU 171 H -0.44 0.24 -0.79 -0.55 8.37 6.83 1xpqB1 LEU 171 HA -0.01 0.09 0.41 -0.75 4.35 4.09 1xpqB1 LEU 171 HB2 -0.30 0.09 0.08 -0.04 1.64 1.46 1xpqB1 LEU 171 HB3 -0.47 0.03 0.05 -0.04 1.64 1.21 1xpqB1 LEU 171 HG -1.11 -0.02 0.00 -0.04 1.64 0.47 1xpqB1 LEU 171 HD13 -0.98 0.05 -0.00 -0.04 0.93 -0.04 1xpqB1 LEU 171 HD23 -0.43 0.01 -0.00 -0.04 0.89 0.43 1xpqB1 GLU 172 H 0.07 0.62 -0.24 -0.55 8.60 8.50 1xpqB1 GLU 172 HA 0.21 0.09 0.48 -0.75 4.29 4.32 1xpqB1 GLU 172 HB2 0.09 0.05 0.03 -0.04 2.09 2.21 1xpqB1 GLU 172 HB3 0.13 0.13 0.06 -0.04 1.99 2.26 1xpqB1 GLU 172 HG2 0.26 -0.07 0.15 -0.04 2.34 2.64 1xpqB1 GLU 172 HG3 0.08 0.20 0.27 -0.04 2.34 2.85 1xpqB1 LEU 173 H 0.08 0.34 -0.43 -0.55 8.37 7.81 1xpqB1 LEU 173 HA 0.09 0.03 0.37 -0.75 4.35 4.09 1xpqB1 LEU 173 HB2 -0.06 0.18 0.01 -0.04 1.64 1.73 1xpqB1 LEU 173 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 1xpqB1 LEU 173 HG 0.22 -0.03 -0.04 -0.04 1.64 1.75 1xpqB1 LEU 173 HD13 0.10 0.00 -0.38 -0.04 0.93 0.61 1xpqB1 LEU 173 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.85 1xpqB1 TRP 174 H 0.18 0.37 -0.67 -0.55 7.97 7.31 1xpqB1 TRP 174 HA -0.04 0.06 0.55 -0.75 4.62 4.43 1xpqB1 TRP 174 HB2 -0.31 0.27 0.16 -0.04 3.23 3.30 1xpqB1 TRP 174 HB3 -0.47 0.01 -0.04 -0.04 3.23 2.68 1xpqB1 TRP 174 HD1 -0.11 0.02 -0.04 -0.04 7.22 7.04 1xpqB1 TRP 174 HE1 -0.06 -0.04 -0.07 -0.04 10.20 9.98 1xpqB1 TRP 174 HE3 0.06 0.03 0.04 -0.04 7.59 7.68 1xpqB1 TRP 174 HZ2 -0.25 -0.04 -0.04 -0.04 7.44 7.07 1xpqB1 TRP 174 HZ3 -0.83 -0.08 -0.01 -0.04 7.13 6.17 1xpqB1 TRP 174 HH2 -0.73 -0.10 -0.03 -0.04 7.19 6.28 1xpqB1 HIS 175 H 0.27 0.18 -0.12 -0.55 8.41 8.20 1xpqB1 HIS 175 HA 0.46 0.22 0.84 -0.75 4.63 5.40 1xpqB1 HIS 175 HB2 0.16 -0.05 -0.02 -0.04 3.26 3.31 1xpqB1 HIS 175 HB3 0.23 -0.03 0.03 -0.04 3.20 3.39 1xpqB1 HIS 175 HD2 0.31 -0.03 -0.05 -0.04 6.97 7.16 1xpqB1 HIS 175 HE1 -0.48 0.15 0.01 -0.04 7.75 7.38 1xpqB1 GLY 176 H 0.18 0.47 0.10 -0.55 8.43 8.64 1xpqB1 GLY 176 HA2 0.07 0.06 0.27 -0.51 4.01 3.89 1xpqB1 GLY 176 HA3 -0.03 -0.04 0.41 -0.51 4.01 3.85 1xpqB1 LEU 177 H 0.17 0.35 0.07 -0.55 8.37 8.41 1xpqB1 LEU 177 HA 0.07 0.09 0.86 -0.75 4.35 4.62 1xpqB1 LEU 177 HB2 0.16 -0.05 -0.11 -0.04 1.64 1.60 1xpqB1 LEU 177 HB3 0.12 0.01 -0.17 -0.04 1.64 1.57 1xpqB1 LEU 177 HG 0.26 0.07 -0.22 -0.04 1.64 1.71 1xpqB1 LEU 177 HD13 0.14 0.06 0.05 -0.04 0.93 1.14 1xpqB1 LEU 177 HD23 0.13 -0.04 -0.65 -0.04 0.89 0.29 1xpqB1 ASP 178 H 0.09 0.19 0.14 -0.55 8.40 8.27 1xpqB1 ASP 178 HA 0.15 0.10 0.59 -0.75 4.63 4.71 1xpqB1 ASP 178 HB2 0.10 0.26 0.29 -0.04 2.71 3.32 1xpqB1 ASP 178 HB3 0.11 -0.04 0.16 -0.04 2.70 2.89 1xpqB1 TRP 179 H 0.42 0.24 0.23 -0.55 7.97 8.32 1xpqB1 TRP 179 HA 0.27 0.08 0.34 -0.75 4.62 4.57 1xpqB1 TRP 179 HB2 -0.06 -0.02 0.05 -0.04 3.23 3.16 1xpqB1 TRP 179 HB3 0.17 0.07 0.16 -0.04 3.23 3.59 1xpqB1 TRP 179 HD1 -0.03 -0.23 0.04 -0.04 7.22 6.97 1xpqB1 TRP 179 HE1 -0.20 0.06 0.01 -0.04 10.20 10.04 1xpqB1 TRP 179 HE3 -0.43 -0.01 -0.06 -0.04 7.59 7.04 1xpqB1 TRP 179 HZ2 -0.06 0.04 -0.02 -0.04 7.44 7.35 1xpqB1 TRP 179 HZ3 -0.07 0.02 -0.01 -0.04 7.13 7.04 1xpqB1 TRP 179 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 1xpqB1 LYS 180 H 0.30 0.09 -0.60 -0.55 8.42 7.65 1xpqB1 LYS 180 HA -0.03 0.04 0.77 -0.75 4.32 4.35 1xpqB1 LYS 180 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 1xpqB1 LYS 180 HB3 -0.09 0.07 0.11 -0.04 1.79 1.84 1xpqB1 LYS 180 HG2 -0.66 -0.00 -0.00 -0.04 1.46 0.75 1xpqB1 LYS 180 HG3 -0.59 -0.07 -0.07 -0.04 1.46 0.69 1xpqB1 LYS 180 HD2 -0.14 0.00 0.00 -0.04 1.69 1.51 1xpqB1 LYS 180 HD3 -0.26 0.04 0.01 -0.04 1.68 1.43 1xpqB1 LYS 180 HE2 -1.40 -0.00 -0.02 -0.04 2.99 1.53 1xpqB1 LYS 180 HE3 -0.50 -0.01 -0.01 -0.04 2.99 2.44 1xpqB1 LEU 181 H 0.12 0.68 0.05 -0.55 8.37 8.66 1xpqB1 LEU 181 HA -0.10 0.22 0.90 -0.75 4.35 4.63 1xpqB1 LEU 181 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1xpqB1 LEU 181 HB3 -0.32 0.06 0.09 -0.04 1.64 1.43 1xpqB1 LEU 181 HG 0.00 -0.14 -0.11 -0.04 1.64 1.36 1xpqB1 LEU 181 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1xpqB1 LEU 181 HD23 -0.12 0.06 -0.07 -0.04 0.89 0.71 1xpqB1 LEU 182 H 0.15 0.04 -0.07 -0.55 8.37 7.95 1xpqB1 LEU 182 HA 0.12 0.27 0.62 -0.75 4.35 4.61 1xpqB1 LEU 182 HB2 0.12 0.03 -0.15 -0.04 1.64 1.60 1xpqB1 LEU 182 HB3 0.23 -0.13 -0.02 -0.04 1.64 1.68 1xpqB1 LEU 182 HG -0.16 0.07 -0.37 -0.04 1.64 1.13 1xpqB1 LEU 182 HD13 -0.39 0.02 -0.01 -0.04 0.93 0.51 1xpqB1 LEU 182 HD23 -0.24 0.00 -0.13 -0.04 0.89 0.48 1xpqB1 SER 183 H 0.06 0.50 0.16 -0.55 8.46 8.63 1xpqB1 SER 183 HA 0.09 0.09 0.28 -0.75 4.49 4.20 1xpqB1 SER 183 HB2 0.08 0.26 -0.83 -0.04 3.95 3.41 1xpqB1 SER 183 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1xpqB1 ALA 184 H 0.18 0.93 0.32 -0.55 8.40 9.28 1xpqB1 ALA 184 HA 0.27 -0.01 0.31 -0.75 4.34 4.15 1xpqB1 ALA 184 HB3 0.45 -0.03 -0.02 -0.04 1.41 1.78 1xpqB1 LYS 185 H -0.02 0.04 -0.29 -0.55 8.42 7.60 1xpqB1 LYS 185 HA -0.11 0.08 0.26 -0.75 4.32 3.80 1xpqB1 LYS 185 HB2 -0.17 -0.04 -0.01 -0.04 1.87 1.61 1xpqB1 LYS 185 HB3 -0.19 0.06 -0.13 -0.04 1.79 1.50 1xpqB1 LYS 185 HG2 -1.56 0.02 -0.00 -0.04 1.46 -0.13 1xpqB1 LYS 185 HG3 -0.64 -0.07 0.01 -0.04 1.46 0.73 1xpqB1 LYS 185 HD2 -0.22 0.06 -0.08 -0.04 1.69 1.41 1xpqB1 LYS 185 HD3 -0.29 0.00 -0.07 -0.04 1.68 1.28 1xpqB1 LYS 185 HE2 -0.48 -0.02 -0.08 -0.04 2.99 2.37 1xpqB1 LYS 185 HE3 -0.29 0.07 -0.20 -0.04 2.99 2.54 1xpqB1 ASP 186 H -0.03 0.10 -0.21 -0.55 8.40 7.71 1xpqB1 ASP 186 HA 0.08 0.03 0.39 -0.75 4.63 4.38 1xpqB1 ASP 186 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1xpqB1 ASP 186 HB3 -0.12 0.06 0.05 -0.04 2.70 2.65 1xpqB1 THR 187 H -0.13 0.47 -0.39 -0.55 8.28 7.67 1xpqB1 THR 187 HA -0.37 -0.05 0.25 -0.75 4.39 3.47 1xpqB1 THR 187 HB -0.37 0.21 0.08 -0.04 4.32 4.20 1xpqB1 THR 187 HG23 -1.90 -0.03 -0.06 -0.04 1.22 -0.81 1xpqB1 TYR 188 H -0.02 0.34 -0.35 -0.55 8.29 7.70 1xpqB1 TYR 188 HA -0.40 0.23 1.06 -0.75 4.56 4.69 1xpqB1 TYR 188 HB2 -0.04 0.04 0.04 -0.04 3.06 3.05 1xpqB1 TYR 188 HB3 -0.11 -0.05 0.16 -0.04 2.98 2.94 1xpqB1 TYR 188 HD2 -0.08 0.05 -0.03 -0.04 7.15 7.04 1xpqB1 TYR 188 HE2 0.07 -0.05 -0.06 -0.04 6.85 6.78 1xpqB1 PHE 189 H -0.63 0.31 -0.18 -0.55 8.34 7.30 1xpqB1 PHE 189 HA -0.07 0.01 0.46 -0.75 4.62 4.27 1xpqB1 PHE 189 HB2 -0.18 -0.06 0.14 -0.04 3.15 3.00 1xpqB1 PHE 189 HB3 -0.08 0.01 0.14 -0.04 3.06 3.09 1xpqB1 PHE 189 HD2 -0.31 0.05 -0.31 -0.04 7.28 6.67 1xpqB1 PHE 189 HE2 -0.51 -0.07 -0.08 -0.04 7.38 6.68 1xpqB1 PHE 189 HZ -0.15 -0.04 -0.04 -0.04 7.32 7.05 1xpqB1 GLY 190 H 0.05 0.03 0.17 -0.55 8.43 8.13 1xpqB1 GLY 190 HA2 -0.01 0.20 0.66 -0.51 4.01 4.35 1xpqB1 GLY 190 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 1xpqB1 HIS 191 H 0.04 0.23 0.15 -0.55 8.41 8.28 1xpqB1 HIS 191 HA -0.05 0.11 0.89 -0.75 4.63 4.83 1xpqB1 HIS 191 HB2 -0.10 0.03 0.02 -0.04 3.26 3.18 1xpqB1 HIS 191 HB3 -0.02 0.05 -0.04 -0.04 3.20 3.14 1xpqB1 HIS 191 HD2 -0.70 0.06 -0.14 -0.04 6.97 6.14 1xpqB1 HIS 191 HE1 -0.20 -0.05 0.01 -0.04 7.75 7.47 1xpqB1 GLN 192 H 0.12 0.14 0.11 -0.55 8.47 8.30 1xpqB1 GLN 192 HA 0.04 0.16 0.40 -0.75 4.36 4.21 1xpqB1 GLN 192 HB2 0.04 -0.18 0.30 -0.04 2.15 2.26 1xpqB1 GLN 192 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1xpqB1 GLN 192 HG2 0.06 -0.03 0.15 -0.04 2.40 2.54 1xpqB1 GLN 192 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 1xpqB1 GLN 192 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1xpqB1 GLN 192 HE22 0.04 -0.01 0.00 -0.04 7.69 7.67 1xpqB1 GLY 193 H 0.06 0.66 0.20 -0.55 8.43 8.81 1xpqB1 GLY 193 HA2 0.04 0.07 0.34 -0.51 4.01 3.94 1xpqB1 GLY 193 HA3 0.04 0.13 0.75 -0.51 4.01 4.41 1xpqB1 ARG 194 H 0.06 0.13 0.10 -0.55 8.46 8.20 1xpqB1 ARG 194 HA 0.09 0.06 0.37 -0.75 4.34 4.11 1xpqB1 ARG 194 HB2 0.21 0.01 0.03 -0.04 1.90 2.11 1xpqB1 ARG 194 HB3 0.34 0.06 0.03 -0.04 1.80 2.18 1xpqB1 ARG 194 HG2 0.10 -0.00 0.05 -0.04 1.67 1.78 1xpqB1 ARG 194 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 1xpqB1 ARG 194 HD2 0.16 0.01 0.01 -0.04 3.22 3.35 1xpqB1 ARG 194 HD3 0.03 0.05 0.00 -0.04 3.22 3.26 1xpqB1 ASN 195 H 0.10 0.11 0.19 -0.55 8.53 8.38 1xpqB1 ASN 195 HA -0.01 0.26 0.93 -0.75 4.76 5.18 1xpqB1 ASN 195 HB2 -0.06 -0.05 0.07 -0.04 2.88 2.80 1xpqB1 ASN 195 HB3 -0.07 -0.01 -0.07 -0.04 2.79 2.60 1xpqB1 ASN 195 HD21 0.14 0.07 -0.04 -0.04 7.03 7.17 1xpqB1 ASN 195 HD22 0.04 -0.04 0.03 -0.04 7.74 7.72 1xpqB1 ALA 196 H -0.18 0.60 0.25 -0.55 8.40 8.52 1xpqB1 ALA 196 HA -0.41 0.19 0.99 -0.75 4.34 4.36 1xpqB1 ALA 196 HB3 -0.99 0.01 -0.07 -0.04 1.41 0.32 1xpqB1 PHE 197 H 0.27 0.61 0.34 -0.55 8.34 9.01 1xpqB1 PHE 197 HA -0.19 0.02 0.64 -0.75 4.62 4.34 1xpqB1 PHE 197 HB2 0.24 -0.08 0.09 -0.04 3.15 3.36 1xpqB1 PHE 197 HB3 0.03 0.05 0.17 -0.04 3.06 3.26 1xpqB1 PHE 197 HD2 -1.10 -0.05 -0.14 -0.04 7.28 5.95 1xpqB1 PHE 197 HE2 -0.58 -0.01 -0.04 -0.04 7.38 6.70 1xpqB1 PHE 197 HZ -0.22 -0.06 0.02 -0.04 7.32 7.02 1xpqB1 ALA 198 H -0.80 0.50 0.44 -0.55 8.40 7.99 1xpqB1 ALA 198 HA -0.24 0.09 0.42 -0.75 4.34 3.86 1xpqB1 ALA 198 HB3 -0.99 -0.01 -0.06 -0.04 1.41 0.30 1xpqB1 LEU 199 H -0.11 0.73 0.34 -0.55 8.37 8.78 1xpqB1 LEU 199 HA -0.13 0.06 0.63 -0.75 4.35 4.15 1xpqB1 LEU 199 HB2 -0.08 0.07 -0.29 -0.04 1.64 1.30 1xpqB1 LEU 199 HB3 -0.05 0.02 0.09 -0.04 1.64 1.66 1xpqB1 LEU 199 HG 0.05 -0.06 -0.22 -0.04 1.64 1.37 1xpqB1 LEU 199 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 1xpqB1 LEU 199 HD23 0.09 -0.00 -0.10 -0.04 0.89 0.84 1xpqB1 ASN 200 H -0.26 0.37 -0.49 -0.55 8.53 7.60 1xpqB1 ASN 200 HA -0.09 -0.06 0.30 -0.75 4.76 4.16 1xpqB1 ASN 200 HB2 -0.07 0.46 0.73 -0.04 2.88 3.96 1xpqB1 ASN 200 HB3 -0.04 -0.25 0.12 -0.04 2.79 2.58 1xpqB1 ASN 200 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.82 1xpqB1 ASN 200 HD22 -0.06 0.34 0.05 -0.04 7.74 8.02 1xpqB1 TYR 201 H -0.03 0.24 0.08 -0.55 8.29 8.03 1xpqB1 TYR 201 HA -0.09 0.15 0.46 -0.75 4.56 4.33 1xpqB1 TYR 201 HB2 -0.16 0.10 0.09 -0.04 3.06 3.06 1xpqB1 TYR 201 HB3 -0.06 -0.03 -0.09 -0.04 2.98 2.76 1xpqB1 TYR 201 HD2 -0.16 0.06 -0.12 -0.04 7.15 6.89 1xpqB1 TYR 201 HE2 -0.16 -0.04 -0.25 -0.04 6.85 6.36 1xpqB1 ASP 202 H 0.04 0.08 -0.27 -0.55 8.40 7.70 1xpqB1 ASP 202 HA 0.07 0.08 0.34 -0.75 4.63 4.37 1xpqB1 ASP 202 HB2 0.02 0.10 0.01 -0.04 2.71 2.81 1xpqB1 ASP 202 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 1xpqB1 SER 203 H 0.01 0.30 -0.57 -0.55 8.46 7.65 1xpqB1 SER 203 HA 0.01 0.10 0.37 -0.75 4.49 4.21 1xpqB1 SER 203 HB2 -0.02 0.14 -0.04 -0.04 3.95 3.99 1xpqB1 SER 203 HB3 -0.01 0.03 0.00 -0.04 3.93 3.91 1xpqB1 VAL 204 H 0.07 0.13 -0.51 -0.55 8.24 7.38 1xpqB1 VAL 204 HA 0.07 0.12 0.39 -0.75 4.13 3.96 1xpqB1 VAL 204 HB 0.26 0.22 0.19 -0.04 2.12 2.75 1xpqB1 VAL 204 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 1xpqB1 VAL 204 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1xpqB1 VAL 205 H 0.12 0.42 -0.10 -0.55 8.24 8.13 1xpqB1 VAL 205 HA 0.13 -0.03 0.27 -0.75 4.13 3.74 1xpqB1 VAL 205 HB 0.07 0.11 0.15 -0.04 2.12 2.41 1xpqB1 VAL 205 HG13 0.08 0.01 -0.22 -0.04 0.97 0.79 1xpqB1 VAL 205 HG23 0.10 0.07 0.03 -0.04 0.95 1.11 1xpqB1 GLN 206 H 0.04 0.79 -0.08 -0.55 8.47 8.67 1xpqB1 GLN 206 HA -0.00 -0.02 0.28 -0.75 4.36 3.87 1xpqB1 GLN 206 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 1xpqB1 GLN 206 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 1xpqB1 GLN 206 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.31 1xpqB1 GLN 206 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.32 1xpqB1 GLN 206 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xpqB1 GLN 206 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1xpqB1 ARG 207 H 0.04 0.38 -0.57 -0.55 8.46 7.75 1xpqB1 ARG 207 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1xpqB1 ARG 207 HB2 0.03 0.11 0.12 -0.04 1.90 2.12 1xpqB1 ARG 207 HB3 0.07 0.07 0.14 -0.04 1.80 2.04 1xpqB1 ARG 207 HG2 0.07 -0.01 -0.23 -0.04 1.67 1.46 1xpqB1 ARG 207 HG3 0.03 -0.00 -0.02 -0.04 1.67 1.64 1xpqB1 ARG 207 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.15 1xpqB1 ARG 207 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 1xpqB1 ILE 208 H 0.10 0.40 -0.12 -0.55 8.25 8.08 1xpqB1 ILE 208 HA 0.12 0.10 0.38 -0.75 4.18 4.03 1xpqB1 ILE 208 HB 0.19 -0.03 0.04 -0.04 1.89 2.05 1xpqB1 ILE 208 HG12 0.31 0.03 -0.06 -0.04 1.49 1.73 1xpqB1 ILE 208 HG13 0.21 0.19 0.03 -0.04 1.21 1.61 1xpqB1 ILE 208 HG23 0.23 -0.02 -0.37 -0.04 0.93 0.73 1xpqB1 ILE 208 HD13 0.47 -0.06 -0.08 -0.04 0.88 1.17 1xpqB1 ALA 209 H 0.05 0.69 -0.02 -0.55 8.40 8.57 1xpqB1 ALA 209 HA -0.12 -0.01 0.31 -0.75 4.34 3.76 1xpqB1 ALA 209 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.31 1xpqB1 GLN 210 H -0.11 0.50 -0.53 -0.55 8.47 7.79 1xpqB1 GLN 210 HA -0.29 0.08 0.64 -0.75 4.36 4.04 1xpqB1 GLN 210 HB2 -0.12 -0.08 0.15 -0.04 2.15 2.06 1xpqB1 GLN 210 HB3 -0.11 -0.10 0.04 -0.04 2.02 1.82 1xpqB1 GLN 210 HG2 -0.05 -0.15 -0.07 -0.04 2.40 2.09 1xpqB1 GLN 210 HG3 -0.06 0.36 0.07 -0.04 2.39 2.73 1xpqB1 GLN 210 HE21 -0.03 -0.10 -0.08 -0.04 6.97 6.72 1xpqB1 GLN 210 HE22 -0.02 0.39 -0.11 -0.04 7.69 7.91 1xpqB1 SER 211 H -0.19 0.63 -0.45 -0.55 8.46 7.89 1xpqB1 SER 211 HA -0.12 0.15 0.88 -0.75 4.49 4.65 1xpqB1 SER 211 HB2 0.05 -0.06 0.18 -0.04 3.95 4.08 1xpqB1 SER 211 HB3 0.01 0.01 0.05 -0.04 3.93 3.97 1xpqB1 PHE 212 H -0.59 0.30 -0.26 -0.55 8.34 7.23 1xpqB1 PHE 212 HA -1.01 0.18 0.61 -0.75 4.62 3.64 1xpqB1 PHE 212 HB2 -0.93 0.01 -0.04 -0.04 3.15 2.15 1xpqB1 PHE 212 HB3 -0.25 0.07 -0.35 -0.04 3.06 2.49 1xpqB1 PHE 212 HD2 -0.12 0.13 -0.34 -0.04 7.28 6.91 1xpqB1 PHE 212 HE2 0.09 -0.11 -0.09 -0.04 7.38 7.22 1xpqB1 PHE 212 HZ 0.07 -0.13 -0.07 -0.04 7.32 7.16 1xpqB1 PRO 213 HA -0.32 -0.01 0.41 -0.51 4.44 4.01 1xpqB1 PRO 213 HB2 -0.35 -0.09 0.02 -0.04 2.28 1.82 1xpqB1 PRO 213 HB3 -0.33 0.07 0.13 -0.04 2.02 1.85 1xpqB1 PRO 213 HG2 -3.40 0.01 0.03 -0.04 2.03 -1.37 1xpqB1 PRO 213 HG3 -1.06 0.08 0.07 -0.04 2.03 1.08 1xpqB1 PRO 213 HD2 -1.51 0.16 0.18 -0.04 3.68 2.48 1xpqB1 PRO 213 HD3 -0.96 0.17 0.14 -0.04 3.65 2.96 1xpqB1 GLN 214 H -0.16 0.15 0.21 -0.55 8.47 8.12 1xpqB1 GLN 214 HA -0.07 0.16 0.58 -0.75 4.36 4.28 1xpqB1 GLN 214 HB2 -0.03 0.02 0.10 -0.04 2.15 2.20 1xpqB1 GLN 214 HB3 -0.11 0.06 0.16 -0.04 2.02 2.08 1xpqB1 GLN 214 HG2 -0.11 0.05 0.10 -0.04 2.40 2.41 1xpqB1 GLN 214 HG3 -0.06 -0.09 0.11 -0.04 2.39 2.31 1xpqB1 GLN 214 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1xpqB1 GLN 214 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 1xpqB1 ASN 215 H 0.02 0.03 -0.31 -0.55 8.53 7.72 1xpqB1 ASN 215 HA 0.10 0.15 0.48 -0.75 4.76 4.74 1xpqB1 ASN 215 HB2 0.12 0.04 0.10 -0.04 2.88 3.10 1xpqB1 ASN 215 HB3 0.07 -0.03 0.05 -0.04 2.79 2.84 1xpqB1 ASN 215 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1xpqB1 ASN 215 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1xpqB1 TRP 216 H 0.33 0.31 -0.62 -0.55 7.97 7.44 1xpqB1 TRP 216 HA 0.02 0.19 0.65 -0.75 4.62 4.72 1xpqB1 TRP 216 HB2 0.30 0.37 0.04 -0.04 3.23 3.89 1xpqB1 TRP 216 HB3 -0.02 -0.14 -0.22 -0.04 3.23 2.82 1xpqB1 TRP 216 HD1 0.04 -0.07 -0.19 -0.04 7.22 6.96 1xpqB1 TRP 216 HE1 0.05 -0.09 0.05 -0.04 10.20 10.17 1xpqB1 TRP 216 HE3 -0.45 -0.05 -0.19 -0.04 7.59 6.86 1xpqB1 TRP 216 HZ2 0.10 0.03 0.03 -0.04 7.44 7.55 1xpqB1 TRP 216 HZ3 -0.13 0.11 0.01 -0.04 7.13 7.08 1xpqB1 TRP 216 HH2 0.07 0.15 -0.15 -0.04 7.19 7.23 1xpqB1 LEU 217 H 0.36 0.16 -0.11 -0.55 8.37 8.24 1xpqB1 LEU 217 HA 0.20 0.05 0.64 -0.75 4.35 4.49 1xpqB1 LEU 217 HB2 0.46 0.01 0.07 -0.04 1.64 2.15 1xpqB1 LEU 217 HB3 0.17 0.13 0.22 -0.04 1.64 2.11 1xpqB1 LEU 217 HG 0.10 -0.04 -0.26 -0.04 1.64 1.40 1xpqB1 LEU 217 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.98 1xpqB1 LEU 217 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1xpqB1 LYS 218 H 0.07 0.69 0.32 -0.55 8.42 8.95 1xpqB1 LYS 218 HA 0.06 0.15 0.89 -0.75 4.32 4.67 1xpqB1 LYS 218 HB2 0.05 0.07 -0.10 -0.04 1.87 1.86 1xpqB1 LYS 218 HB3 0.02 -0.09 0.13 -0.04 1.79 1.82 1xpqB1 LYS 218 HG2 0.05 0.06 -0.25 -0.04 1.46 1.28 1xpqB1 LYS 218 HG3 0.07 0.03 -0.03 -0.04 1.46 1.48 1xpqB1 LYS 218 HD2 0.15 0.04 -0.08 -0.04 1.69 1.76 1xpqB1 LYS 218 HD3 0.12 -0.09 -0.08 -0.04 1.68 1.59 1xpqB1 LYS 218 HE2 0.08 0.00 -0.10 -0.04 2.99 2.94 1xpqB1 LYS 218 HE3 0.09 0.03 -0.06 -0.04 2.99 3.01 1xpqB1 LEU 219 H 0.04 0.17 0.08 -0.55 8.37 8.11 1xpqB1 LEU 219 HA 0.02 0.04 0.66 -0.75 4.35 4.32 1xpqB1 LEU 219 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 1xpqB1 LEU 219 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 1xpqB1 LEU 219 HG 0.04 0.05 -0.12 -0.04 1.64 1.56 1xpqB1 LEU 219 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 1xpqB1 LEU 219 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 1xpqB1 SER 220 H -0.01 0.45 0.09 -0.55 8.46 8.44 1xpqB1 SER 220 HA -0.02 0.10 0.16 -0.75 4.49 3.97 1xpqB1 SER 220 HB2 0.02 0.19 0.04 -0.04 3.95 4.16 1xpqB1 SER 220 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 1xpqB1 CYS 221 H -0.02 0.59 -0.21 -0.55 8.50 8.31 1xpqB1 CYS 221 HA 0.02 0.13 0.85 -0.75 4.58 4.83 1xpqB1 CYS 221 HB2 0.03 0.18 -0.15 -0.04 2.97 2.99 1xpqB1 CYS 221 HB3 0.02 -0.13 0.00 -0.04 2.97 2.82 1xpqB1 GLU 222 H 0.02 0.21 0.01 -0.55 8.60 8.28 1xpqB1 GLU 222 HA -0.03 0.06 0.65 -0.75 4.29 4.21 1xpqB1 GLU 222 HB2 0.08 0.02 0.06 -0.04 2.09 2.20 1xpqB1 GLU 222 HB3 0.06 -0.03 0.17 -0.04 1.99 2.15 1xpqB1 GLU 222 HG2 0.07 0.16 -0.44 -0.04 2.34 2.09 1xpqB1 GLU 222 HG3 0.16 -0.01 -0.02 -0.04 2.34 2.43 1xpqB1 VAL 223 H 0.00 0.14 0.10 -0.55 8.24 7.93 1xpqB1 VAL 223 HA 0.01 0.01 0.38 -0.75 4.13 3.77 1xpqB1 VAL 223 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1xpqB1 VAL 223 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1xpqB1 VAL 223 HG23 0.00 0.01 -0.08 -0.04 0.95 0.83 1xpqB1 LYS 224 H -0.01 0.67 0.32 -0.55 8.42 8.85 1xpqB1 LYS 224 HA -0.01 0.38 0.97 -0.75 4.32 4.91 1xpqB1 LYS 224 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1xpqB1 LYS 224 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.66 1xpqB1 LYS 224 HG2 -0.01 0.19 -0.09 -0.04 1.46 1.51 1xpqB1 LYS 224 HG3 -0.02 -0.04 -0.23 -0.04 1.46 1.13 1xpqB1 LYS 224 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1xpqB1 LYS 224 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1xpqB1 LYS 224 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1xpqB1 LYS 224 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.84 1xpqB1 SER 225 H -0.05 0.19 0.15 -0.55 8.46 8.21 1xpqB1 SER 225 HA -0.18 0.05 0.63 -0.75 4.49 4.24 1xpqB1 SER 225 HB2 -0.07 0.09 0.11 -0.04 3.95 4.04 1xpqB1 SER 225 HB3 -0.05 0.06 -0.30 -0.04 3.93 3.59 1xpqB1 ILE 226 H -0.20 0.79 0.31 -0.55 8.25 8.59 1xpqB1 ILE 226 HA -0.06 0.41 0.97 -0.75 4.18 4.75 1xpqB1 ILE 226 HB -0.29 -0.00 0.01 -0.04 1.89 1.57 1xpqB1 ILE 226 HG12 -0.07 0.05 -0.03 -0.04 1.49 1.41 1xpqB1 ILE 226 HG13 -0.19 -0.10 -0.55 -0.04 1.21 0.33 1xpqB1 ILE 226 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.72 1xpqB1 ILE 226 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1xpqB1 THR 227 H -0.01 0.49 0.34 -0.55 8.28 8.55 1xpqB1 THR 227 HA 0.04 0.32 1.05 -0.75 4.39 5.05 1xpqB1 THR 227 HB -0.00 -0.10 0.13 -0.04 4.32 4.31 1xpqB1 THR 227 HG23 0.01 0.07 -0.10 -0.04 1.22 1.16 1xpqB1 ARG 228 H 0.04 0.43 0.21 -0.55 8.46 8.58 1xpqB1 ARG 228 HA -0.01 0.18 0.87 -0.75 4.34 4.63 1xpqB1 ARG 228 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1xpqB1 ARG 228 HB3 0.01 0.01 0.25 -0.04 1.80 2.02 1xpqB1 ARG 228 HG2 -0.04 -0.02 -0.08 -0.04 1.67 1.48 1xpqB1 ARG 228 HG3 -0.02 -0.11 -0.00 -0.04 1.67 1.49 1xpqB1 ARG 228 HD2 -0.02 -0.03 -0.21 -0.04 3.22 2.92 1xpqB1 ARG 228 HD3 -0.04 0.27 -0.14 -0.04 3.22 3.27 1xpqB1 GLU 229 H -0.01 0.31 0.17 -0.55 8.60 8.52 1xpqB1 GLU 229 HA -0.00 0.07 0.41 -0.75 4.29 4.01 1xpqB1 GLU 229 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 1xpqB1 GLU 229 HB3 -0.01 -0.15 0.04 -0.04 1.99 1.83 1xpqB1 GLU 229 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1xpqB1 GLU 229 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1xpqB1 PRO 230 HA -0.01 0.11 0.47 -0.51 4.44 4.49 1xpqB1 PRO 230 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1xpqB1 PRO 230 HB3 -0.00 0.04 0.17 -0.04 2.02 2.18 1xpqB1 PRO 230 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1xpqB1 PRO 230 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1xpqB1 PRO 230 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 1xpqB1 PRO 230 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 1xpqB1 SER 231 H -0.01 -0.02 -0.70 -0.55 8.46 7.18 1xpqB1 SER 231 HA -0.01 0.06 0.33 -0.75 4.49 4.11 1xpqB1 SER 231 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 1xpqB1 SER 231 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 1xpqB1 LYS 232 H -0.03 0.34 -0.59 -0.55 8.42 7.58 1xpqB1 LYS 232 HA -0.05 -0.01 0.25 -0.75 4.32 3.75 1xpqB1 LYS 232 HB2 -0.03 0.27 0.50 -0.04 1.87 2.57 1xpqB1 LYS 232 HB3 -0.05 -0.05 0.23 -0.04 1.79 1.88 1xpqB1 LYS 232 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.32 1xpqB1 LYS 232 HG3 -0.02 0.03 -0.44 -0.04 1.46 0.99 1xpqB1 LYS 232 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 1xpqB1 LYS 232 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1xpqB1 LYS 232 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1xpqB1 LYS 232 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1xpqB1 ASN 233 H -0.05 0.33 0.12 -0.55 8.53 8.38 1xpqB1 ASN 233 HA -0.09 0.24 0.57 -0.75 4.76 4.72 1xpqB1 ASN 233 HB2 -0.03 -0.15 -0.20 -0.04 2.88 2.46 1xpqB1 ASN 233 HB3 -0.04 0.01 -0.04 -0.04 2.79 2.69 1xpqB1 ASN 233 HD21 -0.03 0.01 -0.17 -0.04 7.03 6.81 1xpqB1 ASN 233 HD22 -0.03 -0.15 -0.36 -0.04 7.74 7.16 1xpqB1 VAL 234 H -0.06 0.92 0.31 -0.55 8.24 8.85 1xpqB1 VAL 234 HA -0.03 0.20 1.13 -0.75 4.13 4.68 1xpqB1 VAL 234 HB -0.05 0.01 -0.09 -0.04 2.12 1.95 1xpqB1 VAL 234 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.58 1xpqB1 VAL 234 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 1xpqB1 THR 235 H -0.01 0.68 0.42 -0.55 8.28 8.82 1xpqB1 THR 235 HA 0.01 0.37 1.10 -0.75 4.39 5.11 1xpqB1 THR 235 HB -0.01 -0.06 0.21 -0.04 4.32 4.43 1xpqB1 THR 235 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1xpqB1 VAL 236 H 0.05 0.65 0.35 -0.55 8.24 8.74 1xpqB1 VAL 236 HA -0.01 0.31 1.07 -0.75 4.13 4.74 1xpqB1 VAL 236 HB 0.10 -0.06 0.08 -0.04 2.12 2.20 1xpqB1 VAL 236 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1xpqB1 VAL 236 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1xpqB1 ASN 237 H -0.01 0.53 0.22 -0.55 8.53 8.72 1xpqB1 ASN 237 HA 0.00 0.23 1.08 -0.75 4.76 5.32 1xpqB1 ASN 237 HB2 -0.02 -0.09 0.14 -0.04 2.88 2.88 1xpqB1 ASN 237 HB3 -0.02 0.11 -0.01 -0.04 2.79 2.84 1xpqB1 ASN 237 HD21 -0.02 0.00 -0.20 -0.04 7.03 6.77 1xpqB1 ASN 237 HD22 -0.03 -0.03 -0.16 -0.04 7.74 7.49 1xpqB1 CYS 238 H 0.04 0.41 0.10 -0.55 8.50 8.50 1xpqB1 CYS 238 HA 0.03 0.03 0.31 -0.75 4.58 4.20 1xpqB1 CYS 238 HB2 0.04 0.05 0.04 -0.04 2.97 3.06 1xpqB1 CYS 238 HB3 0.04 -0.16 0.04 -0.04 2.97 2.85 1xpqB1 GLU 239 H 0.02 0.23 0.20 -0.55 8.60 8.50 1xpqB1 GLU 239 HA 0.01 0.14 0.48 -0.75 4.29 4.16 1xpqB1 GLU 239 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1xpqB1 GLU 239 HB3 0.03 -0.16 0.22 -0.04 1.99 2.04 1xpqB1 GLU 239 HG2 0.02 0.02 -0.37 -0.04 2.34 1.97 1xpqB1 GLU 239 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1xpqB1 ASP 240 H 0.01 -0.00 -0.15 -0.55 8.40 7.71 1xpqB1 ASP 240 HA 0.00 0.19 0.59 -0.75 4.63 4.66 1xpqB1 ASP 240 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 1xpqB1 ASP 240 HB3 0.01 0.02 0.08 -0.04 2.70 2.78 1xpqB1 GLY 241 H -0.01 0.16 -0.46 -0.55 8.43 7.57 1xpqB1 GLY 241 HA2 -0.03 0.06 0.19 -0.51 4.01 3.72 1xpqB1 GLY 241 HA3 -0.03 0.23 0.88 -0.51 4.01 4.58 1xpqB1 THR 242 H -0.05 0.03 -0.17 -0.55 8.28 7.55 1xpqB1 THR 242 HA -0.16 0.06 0.37 -0.75 4.39 3.91 1xpqB1 THR 242 HB -0.40 0.09 -0.06 -0.04 4.32 3.91 1xpqB1 THR 242 HG23 -0.07 0.01 -0.00 -0.04 1.22 1.12 1xpqB1 VAL 243 H -0.22 0.16 0.27 -0.55 8.24 7.89 1xpqB1 VAL 243 HA -0.11 0.20 1.09 -0.75 4.13 4.56 1xpqB1 VAL 243 HB -0.09 -0.05 0.12 -0.04 2.12 2.05 1xpqB1 VAL 243 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 1xpqB1 VAL 243 HG23 -0.05 0.09 -0.04 -0.04 0.95 0.90 1xpqB1 TYR 244 H 0.08 0.68 0.37 -0.55 8.29 8.87 1xpqB1 TYR 244 HA -0.03 0.22 1.06 -0.75 4.56 5.06 1xpqB1 TYR 244 HB2 -0.04 -0.05 0.02 -0.04 3.06 2.95 1xpqB1 TYR 244 HB3 -0.04 0.04 -0.05 -0.04 2.98 2.89 1xpqB1 TYR 244 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 1xpqB1 TYR 244 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1xpqB1 ASN 245 H 0.09 0.22 0.19 -0.55 8.53 8.49 1xpqB1 ASN 245 HA 0.02 0.23 0.93 -0.75 4.76 5.19 1xpqB1 ASN 245 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.78 1xpqB1 ASN 245 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 1xpqB1 ASN 245 HD21 -0.02 0.01 -0.18 -0.04 7.03 6.80 1xpqB1 ASN 245 HD22 -0.00 0.10 -0.15 -0.04 7.74 7.65 1xpqB1 ALA 246 H -0.01 0.76 0.32 -0.55 8.40 8.92 1xpqB1 ALA 246 HA -0.03 0.49 1.09 -0.75 4.34 5.14 1xpqB1 ALA 246 HB3 -0.05 -0.04 -0.10 -0.04 1.41 1.19 1xpqB1 ASP 247 H -0.02 0.55 0.37 -0.55 8.40 8.75 1xpqB1 ASP 247 HA -0.11 0.05 0.65 -0.75 4.63 4.45 1xpqB1 ASP 247 HB2 0.11 0.34 0.44 -0.04 2.71 3.56 1xpqB1 ASP 247 HB3 0.13 -0.07 0.10 -0.04 2.70 2.82 1xpqB1 TYR 248 H 0.07 0.35 0.27 -0.55 8.29 8.43 1xpqB1 TYR 248 HA -0.06 0.23 0.86 -0.75 4.56 4.84 1xpqB1 TYR 248 HB2 -0.08 -0.06 0.06 -0.04 3.06 2.94 1xpqB1 TYR 248 HB3 -0.08 -0.05 0.08 -0.04 2.98 2.89 1xpqB1 TYR 248 HD2 -0.05 -0.01 -0.05 -0.04 7.15 6.99 1xpqB1 TYR 248 HE2 -0.03 0.07 0.02 -0.04 6.85 6.87 1xpqB1 VAL 249 H 0.05 0.57 0.28 -0.55 8.24 8.59 1xpqB1 VAL 249 HA -0.05 0.35 0.89 -0.75 4.13 4.57 1xpqB1 VAL 249 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 1xpqB1 VAL 249 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 1xpqB1 VAL 249 HG23 -0.05 -0.01 -0.35 -0.04 0.95 0.50 1xpqB1 ILE 250 H -0.07 0.51 0.22 -0.55 8.25 8.36 1xpqB1 ILE 250 HA -0.10 0.23 0.80 -0.75 4.18 4.34 1xpqB1 ILE 250 HB -0.06 -0.08 0.11 -0.04 1.89 1.83 1xpqB1 ILE 250 HG12 -0.05 0.09 -0.25 -0.04 1.49 1.24 1xpqB1 ILE 250 HG13 -0.06 -0.03 -0.27 -0.04 1.21 0.82 1xpqB1 ILE 250 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 1xpqB1 ILE 250 HD13 -0.07 0.01 -0.25 -0.04 0.88 0.52 1xpqB1 ILE 251 H -0.22 0.52 0.03 -0.55 8.25 8.04 1xpqB1 ILE 251 HA 0.02 -0.10 0.56 -0.75 4.18 3.90 1xpqB1 ILE 251 HB -0.22 0.14 0.24 -0.04 1.89 2.01 1xpqB1 ILE 251 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.40 1xpqB1 ILE 251 HG13 -0.15 0.04 0.00 -0.04 1.21 1.06 1xpqB1 ILE 251 HG23 0.32 -0.02 -0.04 -0.04 0.93 1.15 1xpqB1 ILE 251 HD13 0.15 0.02 -0.04 -0.04 0.88 0.97 1xpqB1 THR 252 H 0.08 0.40 0.36 -0.55 8.28 8.58 1xpqB1 THR 252 HA 0.18 0.46 1.09 -0.75 4.39 5.36 1xpqB1 THR 252 HB 0.10 -0.26 -0.01 -0.04 4.32 4.10 1xpqB1 THR 252 HG23 0.04 0.07 -0.20 -0.04 1.22 1.08 1xpqB1 VAL 253 H 0.18 0.05 -0.02 -0.55 8.24 7.91 1xpqB1 VAL 253 HA 0.12 -0.03 0.46 -0.75 4.13 3.93 1xpqB1 VAL 253 HB 0.13 0.07 0.11 -0.04 2.12 2.39 1xpqB1 VAL 253 HG13 0.11 -0.01 0.04 -0.04 0.97 1.07 1xpqB1 VAL 253 HG23 0.21 0.03 -0.08 -0.04 0.95 1.07 1xpqB1 PRO 254 HA -0.03 -0.03 0.50 -0.51 4.44 4.37 1xpqB1 PRO 254 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 1xpqB1 PRO 254 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 1xpqB1 PRO 254 HG2 0.12 0.35 0.26 -0.04 2.03 2.72 1xpqB1 PRO 254 HG3 0.10 -0.10 0.22 -0.04 2.03 2.22 1xpqB1 PRO 254 HD2 0.11 0.17 0.23 -0.04 3.68 4.15 1xpqB1 PRO 254 HD3 0.12 0.04 0.33 -0.04 3.65 4.10 1xpqB1 GLN 255 H -0.53 0.03 0.17 -0.55 8.47 7.60 1xpqB1 GLN 255 HA -0.50 0.18 0.36 -0.75 4.36 3.65 1xpqB1 GLN 255 HB2 -0.59 -0.15 0.17 -0.04 2.15 1.54 1xpqB1 GLN 255 HB3 -0.44 0.06 -0.02 -0.04 2.02 1.57 1xpqB1 GLN 255 HG2 -0.49 -0.00 -0.02 -0.04 2.40 1.85 1xpqB1 GLN 255 HG3 -2.36 -0.01 -0.03 -0.04 2.39 -0.04 1xpqB1 GLN 255 HE21 0.89 0.08 -0.12 -0.04 6.97 7.78 1xpqB1 GLN 255 HE22 -0.31 0.01 -0.13 -0.04 7.69 7.22 1xpqB1 SER 256 H -0.11 0.00 -0.09 -0.55 8.46 7.71 1xpqB1 SER 256 HA -0.06 0.10 0.30 -0.75 4.49 4.08 1xpqB1 SER 256 HB2 0.06 0.13 0.04 -0.04 3.95 4.14 1xpqB1 SER 256 HB3 0.05 -0.14 0.07 -0.04 3.93 3.87 1xpqB1 VAL 257 H -0.02 -0.05 -0.63 -0.55 8.24 7.00 1xpqB1 VAL 257 HA 0.02 0.15 0.34 -0.75 4.13 3.89 1xpqB1 VAL 257 HB 0.07 0.02 0.03 -0.04 2.12 2.19 1xpqB1 VAL 257 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 1xpqB1 VAL 257 HG23 0.11 0.02 -0.08 -0.04 0.95 0.95 1xpqB1 LEU 258 H 0.03 0.57 -0.07 -0.55 8.37 8.35 1xpqB1 LEU 258 HA 0.19 -0.02 0.28 -0.75 4.35 4.05 1xpqB1 LEU 258 HB2 0.10 0.11 0.02 -0.04 1.64 1.82 1xpqB1 LEU 258 HB3 0.10 0.03 -0.02 -0.04 1.64 1.72 1xpqB1 LEU 258 HG 0.18 -0.00 -0.09 -0.04 1.64 1.68 1xpqB1 LEU 258 HD13 0.47 -0.01 -0.01 -0.04 0.93 1.34 1xpqB1 LEU 258 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.60 1xpqB1 ASN 259 H -0.18 0.57 -0.51 -0.55 8.53 7.86 1xpqB1 ASN 259 HA -1.15 -0.02 0.30 -0.75 4.76 3.13 1xpqB1 ASN 259 HB2 -0.51 0.02 0.02 -0.04 2.88 2.37 1xpqB1 ASN 259 HB3 -0.33 0.11 -0.03 -0.04 2.79 2.50 1xpqB1 ASN 259 HD21 -0.50 0.01 0.04 -0.04 7.03 6.54 1xpqB1 ASN 259 HD22 -0.52 0.02 0.06 -0.04 7.74 7.26 1xpqB1 LEU 260 H -0.08 0.85 -0.22 -0.55 8.37 8.38 1xpqB1 LEU 260 HA -0.06 0.01 0.33 -0.75 4.35 3.88 1xpqB1 LEU 260 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1xpqB1 LEU 260 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1xpqB1 LEU 260 HG -0.02 0.19 0.15 -0.04 1.64 1.91 1xpqB1 LEU 260 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1xpqB1 LEU 260 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.78 1xpqB1 SER 261 H 0.07 0.46 -0.30 -0.55 8.46 8.14 1xpqB1 SER 261 HA 0.13 0.02 0.39 -0.75 4.49 4.28 1xpqB1 SER 261 HB2 0.29 0.11 0.10 -0.04 3.95 4.41 1xpqB1 SER 261 HB3 0.52 -0.11 0.20 -0.04 3.93 4.50 1xpqB1 VAL 262 H 0.00 0.52 -0.66 -0.55 8.24 7.55 1xpqB1 VAL 262 HA 0.09 0.11 0.91 -0.75 4.13 4.48 1xpqB1 VAL 262 HB 0.12 -0.07 0.17 -0.04 2.12 2.30 1xpqB1 VAL 262 HG13 0.29 -0.03 -0.09 -0.04 0.97 1.10 1xpqB1 VAL 262 HG23 -0.07 0.04 0.17 -0.04 0.95 1.05 1xpqB1 GLN 263 H 0.04 0.39 -0.22 -0.55 8.47 8.13 1xpqB1 GLN 263 HA 0.01 0.02 0.54 -0.75 4.36 4.18 1xpqB1 GLN 263 HB2 -0.01 0.17 -0.01 -0.04 2.15 2.27 1xpqB1 GLN 263 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1xpqB1 GLN 263 HG2 -0.02 -0.10 0.14 -0.04 2.40 2.38 1xpqB1 GLN 263 HG3 -0.05 0.30 -0.26 -0.04 2.39 2.34 1xpqB1 GLN 263 HE21 -0.09 -0.09 -0.14 -0.04 6.97 6.60 1xpqB1 GLN 263 HE22 -0.14 0.17 -0.21 -0.04 7.69 7.47 1xpqB1 PRO 264 HA 0.02 0.03 0.59 -0.51 4.44 4.56 1xpqB1 PRO 264 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 1xpqB1 PRO 264 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1xpqB1 PRO 264 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1xpqB1 PRO 264 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1xpqB1 PRO 264 HD2 0.00 0.13 0.26 -0.04 3.68 4.02 1xpqB1 PRO 264 HD3 0.01 0.11 0.14 -0.04 3.65 3.88 1xpqB1 GLU 265 H 0.01 0.05 0.10 -0.55 8.60 8.22 1xpqB1 GLU 265 HA 0.01 -0.09 0.42 -0.75 4.29 3.87 1xpqB1 GLU 265 HB2 0.00 0.38 0.62 -0.04 2.09 3.06 1xpqB1 GLU 265 HB3 0.00 -0.16 0.11 -0.04 1.99 1.91 1xpqB1 GLU 265 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.21 1xpqB1 GLU 265 HG3 0.01 -0.05 -0.55 -0.04 2.34 1.71 1xpqB1 LYS 266 H 0.01 0.08 0.13 -0.55 8.42 8.08 1xpqB1 LYS 266 HA 0.01 0.35 0.72 -0.75 4.32 4.64 1xpqB1 LYS 266 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 1xpqB1 LYS 266 HB3 0.01 0.07 -0.02 -0.04 1.79 1.82 1xpqB1 LYS 266 HG2 0.01 -0.15 0.10 -0.04 1.46 1.39 1xpqB1 LYS 266 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1xpqB1 LYS 266 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 1xpqB1 LYS 266 HD3 0.01 0.03 -0.01 -0.04 1.68 1.68 1xpqB1 LYS 266 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1xpqB1 LYS 266 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 1xpqB1 ASN 267 H 0.00 -0.00 -0.12 -0.55 8.53 7.86 1xpqB1 ASN 267 HA 0.01 0.09 0.37 -0.75 4.76 4.48 1xpqB1 ASN 267 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1xpqB1 ASN 267 HB3 0.00 -0.02 0.04 -0.04 2.79 2.77 1xpqB1 ASN 267 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 1xpqB1 ASN 267 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1xpqB1 LEU 268 H 0.00 0.07 -0.34 -0.55 8.37 7.56 1xpqB1 LEU 268 HA -0.01 -0.07 0.30 -0.75 4.35 3.81 1xpqB1 LEU 268 HB2 0.00 0.10 0.02 -0.04 1.64 1.72 1xpqB1 LEU 268 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1xpqB1 LEU 268 HG -0.00 -0.10 -0.01 -0.04 1.64 1.49 1xpqB1 LEU 268 HD13 -0.00 0.05 0.02 -0.04 0.93 0.95 1xpqB1 LEU 268 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xpqB1 ARG 269 H -0.02 -0.02 0.24 -0.55 8.46 8.11 1xpqB1 ARG 269 HA 0.02 0.06 0.42 -0.75 4.34 4.10 1xpqB1 ARG 269 HB2 -0.03 0.03 0.18 -0.04 1.90 2.04 1xpqB1 ARG 269 HB3 -0.11 -0.05 0.13 -0.04 1.80 1.73 1xpqB1 ARG 269 HG2 -0.23 -0.04 -0.22 -0.04 1.67 1.14 1xpqB1 ARG 269 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 1xpqB1 ARG 269 HD2 -0.14 -0.02 0.01 -0.04 3.22 3.02 1xpqB1 ARG 269 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1xpqB1 GLY 270 H 0.11 0.15 0.12 -0.55 8.43 8.26 1xpqB1 GLY 270 HA2 0.28 -0.13 0.32 -0.51 4.01 3.96 1xpqB1 GLY 270 HA3 0.15 0.17 0.67 -0.51 4.01 4.48 1xpqB1 ARG 271 H 0.04 0.43 -0.26 -0.55 8.46 8.13 1xpqB1 ARG 271 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 1xpqB1 ARG 271 HB2 0.03 0.13 -0.03 -0.04 1.90 1.99 1xpqB1 ARG 271 HB3 0.02 0.02 -0.12 -0.04 1.80 1.68 1xpqB1 ARG 271 HG2 0.05 -0.06 -0.22 -0.04 1.67 1.39 1xpqB1 ARG 271 HG3 0.04 -0.15 -0.46 -0.04 1.67 1.07 1xpqB1 ARG 271 HD2 0.04 0.41 -0.21 -0.04 3.22 3.41 1xpqB1 ARG 271 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1xpqB1 ILE 272 H 0.05 0.17 0.06 -0.55 8.25 7.98 1xpqB1 ILE 272 HA -0.11 0.25 0.65 -0.75 4.18 4.22 1xpqB1 ILE 272 HB -0.14 -0.06 0.01 -0.04 1.89 1.66 1xpqB1 ILE 272 HG12 -0.06 0.20 -0.26 -0.04 1.49 1.33 1xpqB1 ILE 272 HG13 0.02 0.11 -0.38 -0.04 1.21 0.92 1xpqB1 ILE 272 HG23 -0.66 -0.03 -0.37 -0.04 0.93 -0.18 1xpqB1 ILE 272 HD13 0.04 -0.06 -0.09 -0.04 0.88 0.73 1xpqB1 GLU 273 H -0.14 0.59 0.21 -0.55 8.60 8.72 1xpqB1 GLU 273 HA -0.01 0.11 0.67 -0.75 4.29 4.31 1xpqB1 GLU 273 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1xpqB1 GLU 273 HB3 -0.06 -0.02 0.25 -0.04 1.99 2.12 1xpqB1 GLU 273 HG2 -0.00 -0.05 -0.07 -0.04 2.34 2.17 1xpqB1 GLU 273 HG3 0.00 -0.00 -0.42 -0.04 2.34 1.88 1xpqB1 PHE 274 H 0.20 0.21 0.24 -0.55 8.34 8.43 1xpqB1 PHE 274 HA 0.04 0.29 1.05 -0.75 4.62 5.24 1xpqB1 PHE 274 HB2 0.07 -0.17 0.25 -0.04 3.15 3.26 1xpqB1 PHE 274 HB3 0.06 0.31 0.03 -0.04 3.06 3.42 1xpqB1 PHE 274 HD2 0.08 0.07 0.02 -0.04 7.28 7.40 1xpqB1 PHE 274 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.39 1xpqB1 PHE 274 HZ 0.23 -0.06 -0.06 -0.04 7.32 7.40 1xpqB1 GLN 275 H 0.12 0.50 0.19 -0.55 8.47 8.73 1xpqB1 GLN 275 HA 0.09 0.05 0.67 -0.75 4.36 4.40 1xpqB1 GLN 275 HB2 0.04 -0.00 -0.22 -0.04 2.15 1.93 1xpqB1 GLN 275 HB3 0.03 -0.05 0.13 -0.04 2.02 2.09 1xpqB1 GLN 275 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1xpqB1 GLN 275 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.35 1xpqB1 GLN 275 HE21 0.05 -0.00 0.08 -0.04 6.97 7.05 1xpqB1 GLN 275 HE22 0.04 -0.04 0.09 -0.04 7.69 7.74 1xpqB1 PRO 276 HA 0.06 0.09 0.36 -0.51 4.44 4.44 1xpqB1 PRO 276 HB2 0.04 0.14 -0.01 -0.04 2.28 2.41 1xpqB1 PRO 276 HB3 0.03 -0.02 0.11 -0.04 2.02 2.11 1xpqB1 PRO 276 HG2 0.05 0.01 0.00 -0.04 2.03 2.06 1xpqB1 PRO 276 HG3 0.03 0.03 0.09 -0.04 2.03 2.13 1xpqB1 PRO 276 HD2 0.05 -0.00 0.48 -0.04 3.68 4.17 1xpqB1 PRO 276 HD3 0.03 0.10 0.22 -0.04 3.65 3.96 1xpqB1 PRO 277 HA 0.23 0.03 0.46 -0.51 4.44 4.65 1xpqB1 PRO 277 HB2 0.08 0.08 0.06 -0.04 2.28 2.46 1xpqB1 PRO 277 HB3 0.11 0.07 0.20 -0.04 2.02 2.35 1xpqB1 PRO 277 HG2 0.04 0.02 -0.01 -0.04 2.03 2.05 1xpqB1 PRO 277 HG3 0.05 -0.00 0.08 -0.04 2.03 2.12 1xpqB1 PRO 277 HD2 0.05 0.02 0.19 -0.04 3.68 3.90 1xpqB1 PRO 277 HD3 0.06 0.12 0.22 -0.04 3.65 4.01 1xpqB1 LEU 278 H 0.03 0.11 0.14 -0.55 8.37 8.10 1xpqB1 LEU 278 HA -0.19 -0.01 0.37 -0.75 4.35 3.76 1xpqB1 LEU 278 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1xpqB1 LEU 278 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.39 1xpqB1 LEU 278 HG -0.62 0.01 0.09 -0.04 1.64 1.07 1xpqB1 LEU 278 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.79 1xpqB1 LEU 278 HD23 -0.74 -0.00 -0.01 -0.04 0.89 0.10 1xpqB1 LYS 279 H -0.06 0.08 0.18 -0.55 8.42 8.07 1xpqB1 LYS 279 HA -0.01 0.19 0.45 -0.75 4.32 4.19 1xpqB1 LYS 279 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.88 1xpqB1 LYS 279 HB3 -0.01 0.11 0.16 -0.04 1.79 2.01 1xpqB1 LYS 279 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.48 1xpqB1 LYS 279 HG3 -0.05 -0.23 -0.09 -0.04 1.46 1.05 1xpqB1 LYS 279 HD2 -0.02 -0.11 0.06 -0.04 1.69 1.58 1xpqB1 LYS 279 HD3 -0.01 0.18 0.17 -0.04 1.68 1.98 1xpqB1 LYS 279 HE2 0.00 0.12 0.11 -0.04 2.99 3.18 1xpqB1 LYS 279 HE3 -0.02 -0.18 -0.03 -0.04 2.99 2.71 1xpqB1 PRO 280 HA -0.03 0.07 0.42 -0.51 4.44 4.39 1xpqB1 PRO 280 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 1xpqB1 PRO 280 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 1xpqB1 PRO 280 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.02 1xpqB1 PRO 280 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1xpqB1 PRO 280 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1xpqB1 PRO 280 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1xpqB1 VAL 281 H -0.04 0.18 -0.15 -0.55 8.24 7.68 1xpqB1 VAL 281 HA -0.06 0.02 0.29 -0.75 4.13 3.63 1xpqB1 VAL 281 HB -0.04 -0.00 0.06 -0.04 2.12 2.10 1xpqB1 VAL 281 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 1xpqB1 VAL 281 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.89 1xpqB1 ILE 282 H -0.11 0.47 -0.67 -0.55 8.25 7.38 1xpqB1 ILE 282 HA -0.27 0.05 0.52 -0.75 4.18 3.73 1xpqB1 ILE 282 HB -0.17 0.23 -0.02 -0.04 1.89 1.89 1xpqB1 ILE 282 HG12 -0.11 -0.05 -0.12 -0.04 1.49 1.17 1xpqB1 ILE 282 HG13 -0.14 -0.05 -0.09 -0.04 1.21 0.89 1xpqB1 ILE 282 HG23 -0.38 -0.02 -0.24 -0.04 0.93 0.25 1xpqB1 ILE 282 HD13 -0.20 0.04 -0.28 -0.04 0.88 0.40 1xpqB1 GLN 283 H -0.13 0.35 -0.02 -0.55 8.47 8.13 1xpqB1 GLN 283 HA -0.15 0.05 0.29 -0.75 4.36 3.80 1xpqB1 GLN 283 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 1xpqB1 GLN 283 HB3 0.13 0.02 0.06 -0.04 2.02 2.19 1xpqB1 GLN 283 HG2 0.06 -0.05 -0.08 -0.04 2.40 2.29 1xpqB1 GLN 283 HG3 -0.01 0.06 -0.24 -0.04 2.39 2.16 1xpqB1 GLN 283 HE21 0.07 -0.05 -0.00 -0.04 6.97 6.94 1xpqB1 GLN 283 HE22 0.07 0.01 -0.03 -0.04 7.69 7.70 1xpqB1 ASP 284 H -0.12 0.49 -0.44 -0.55 8.40 7.77 1xpqB1 ASP 284 HA -0.01 0.08 0.40 -0.75 4.63 4.35 1xpqB1 ASP 284 HB2 -0.08 0.08 -0.03 -0.04 2.71 2.64 1xpqB1 ASP 284 HB3 -0.04 -0.05 -0.08 -0.04 2.70 2.49 1xpqB1 ALA 285 H -0.22 0.39 -0.24 -0.55 8.40 7.78 1xpqB1 ALA 285 HA -0.07 -0.01 0.28 -0.75 4.34 3.78 1xpqB1 ALA 285 HB3 -0.15 0.01 -0.06 -0.04 1.41 1.17 1xpqB1 PHE 286 H -0.16 0.36 -0.85 -0.55 8.34 7.14 1xpqB1 PHE 286 HA 0.11 -0.03 0.39 -0.75 4.62 4.32 1xpqB1 PHE 286 HB2 0.00 0.30 0.07 -0.04 3.15 3.48 1xpqB1 PHE 286 HB3 0.02 -0.03 0.07 -0.04 3.06 3.08 1xpqB1 PHE 286 HD2 0.03 0.02 0.01 -0.04 7.28 7.30 1xpqB1 PHE 286 HE2 -0.08 -0.06 -0.12 -0.04 7.38 7.08 1xpqB1 PHE 286 HZ -0.08 -0.02 -0.32 -0.04 7.32 6.86 1xpqB1 ASP 287 H 0.06 0.55 -0.36 -0.55 8.40 8.10 1xpqB1 ASP 287 HA 0.04 0.17 0.77 -0.75 4.63 4.86 1xpqB1 ASP 287 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1xpqB1 ASP 287 HB3 0.02 -0.06 0.19 -0.04 2.70 2.82 1xpqB1 LYS 288 H -0.02 0.27 -0.38 -0.55 8.42 7.73 1xpqB1 LYS 288 HA -0.06 0.24 0.82 -0.75 4.32 4.57 1xpqB1 LYS 288 HB2 -0.06 -0.05 -0.05 -0.04 1.87 1.67 1xpqB1 LYS 288 HB3 -0.06 -0.05 -0.07 -0.04 1.79 1.56 1xpqB1 LYS 288 HG2 -0.03 0.14 -0.08 -0.04 1.46 1.45 1xpqB1 LYS 288 HG3 -0.03 -0.02 -0.51 -0.04 1.46 0.87 1xpqB1 LYS 288 HD2 -0.04 -0.13 -0.05 -0.04 1.69 1.43 1xpqB1 LYS 288 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 1xpqB1 LYS 288 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 1xpqB1 LYS 288 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 1xpqB1 ILE 289 H -0.16 0.28 0.04 -0.55 8.25 7.85 1xpqB1 ILE 289 HA -0.27 0.03 0.42 -0.75 4.18 3.61 1xpqB1 ILE 289 HB -0.58 -0.43 0.20 -0.04 1.89 1.04 1xpqB1 ILE 289 HG12 -0.26 -0.10 -0.71 -0.04 1.49 0.38 1xpqB1 ILE 289 HG13 -0.99 0.07 -0.13 -0.04 1.21 0.11 1xpqB1 ILE 289 HG23 -0.14 0.15 0.23 -0.04 0.93 1.13 1xpqB1 ILE 289 HD13 -0.18 -0.03 -0.02 -0.04 0.88 0.60 1xpqB1 HIS 290 H -0.31 -0.04 0.09 -0.55 8.41 7.61 1xpqB1 HIS 290 HA 0.06 -0.39 0.56 -0.75 4.63 4.11 1xpqB1 HIS 290 HB2 0.02 0.30 0.01 -0.04 3.26 3.55 1xpqB1 HIS 290 HB3 0.05 -0.19 0.11 -0.04 3.20 3.13 1xpqB1 HIS 290 HD2 0.17 0.17 -0.17 -0.04 6.97 7.10 1xpqB1 HIS 290 HE1 0.12 0.07 0.00 -0.04 7.75 7.90 1xpqB1 PHE 291 H 0.21 -0.08 0.17 -0.55 8.34 8.09 1xpqB1 PHE 291 HA 0.06 -0.01 0.36 -0.75 4.62 4.28 1xpqB1 PHE 291 HB2 0.06 0.06 -0.11 -0.04 3.15 3.12 1xpqB1 PHE 291 HB3 0.16 0.16 0.54 -0.04 3.06 3.87 1xpqB1 PHE 291 HD2 0.34 0.01 0.04 -0.04 7.28 7.63 1xpqB1 PHE 291 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 1xpqB1 PHE 291 HZ 0.05 -0.06 -0.02 -0.04 7.32 7.25 1xpqB1 GLY 292 H -0.11 0.07 0.21 -0.55 8.43 8.05 1xpqB1 GLY 292 HA2 -0.18 0.25 0.82 -0.51 4.01 4.39 1xpqB1 GLY 292 HA3 -0.44 -0.05 0.39 -0.51 4.01 3.40 1xpqB1 ALA 293 H -0.25 0.42 0.15 -0.55 8.40 8.17 1xpqB1 ALA 293 HA -0.25 0.30 0.84 -0.75 4.34 4.49 1xpqB1 ALA 293 HB3 -0.30 -0.02 0.13 -0.04 1.41 1.18 1xpqB1 LEU 294 H -0.26 0.11 -0.20 -0.55 8.37 7.48 1xpqB1 LEU 294 HA -0.01 0.15 0.82 -0.75 4.35 4.55 1xpqB1 LEU 294 HB2 -0.06 -0.03 -0.08 -0.04 1.64 1.43 1xpqB1 LEU 294 HB3 -0.16 -0.06 0.07 -0.04 1.64 1.45 1xpqB1 LEU 294 HG 0.07 0.05 -0.24 -0.04 1.64 1.49 1xpqB1 LEU 294 HD13 0.10 0.06 0.04 -0.04 0.93 1.09 1xpqB1 LEU 294 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1xpqB1 GLY 295 H 0.04 0.48 0.27 -0.55 8.43 8.68 1xpqB1 GLY 295 HA2 0.16 0.16 0.95 -0.51 4.01 4.77 1xpqB1 GLY 295 HA3 0.09 -0.03 0.25 -0.51 4.01 3.80 1xpqB1 LYS 296 H 0.11 0.07 0.26 -0.55 8.42 8.31 1xpqB1 LYS 296 HA -0.00 0.47 1.13 -0.75 4.32 5.17 1xpqB1 LYS 296 HB2 0.09 -0.06 0.07 -0.04 1.87 1.93 1xpqB1 LYS 296 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 1xpqB1 LYS 296 HG2 0.08 0.09 -0.07 -0.04 1.46 1.52 1xpqB1 LYS 296 HG3 0.12 -0.04 -0.24 -0.04 1.46 1.26 1xpqB1 LYS 296 HD2 0.10 0.05 -0.05 -0.04 1.69 1.74 1xpqB1 LYS 296 HD3 0.04 -0.10 -0.10 -0.04 1.68 1.48 1xpqB1 LYS 296 HE2 0.16 -0.08 -0.09 -0.04 2.99 2.93 1xpqB1 LYS 296 HE3 0.11 0.04 -0.11 -0.04 2.99 2.98 1xpqB1 VAL 297 H -0.14 0.47 0.32 -0.55 8.24 8.35 1xpqB1 VAL 297 HA -0.27 0.33 0.96 -0.75 4.13 4.40 1xpqB1 VAL 297 HB -0.39 -0.08 0.03 -0.04 2.12 1.64 1xpqB1 VAL 297 HG13 -1.05 -0.00 -0.16 -0.04 0.97 -0.28 1xpqB1 VAL 297 HG23 -0.17 -0.01 -0.29 -0.04 0.95 0.44 1xpqB1 ILE 298 H -0.40 0.75 0.38 -0.55 8.25 8.43 1xpqB1 ILE 298 HA -0.26 0.33 1.33 -0.75 4.18 4.84 1xpqB1 ILE 298 HB -0.41 -0.11 0.15 -0.04 1.89 1.47 1xpqB1 ILE 298 HG12 -0.23 -0.00 -0.20 -0.04 1.49 1.01 1xpqB1 ILE 298 HG13 -0.45 -0.02 -0.15 -0.04 1.21 0.55 1xpqB1 ILE 298 HG23 -0.88 0.02 -0.25 -0.04 0.93 -0.21 1xpqB1 ILE 298 HD13 -0.17 0.05 -0.17 -0.04 0.88 0.54 1xpqB1 PHE 299 H 0.17 0.48 0.29 -0.55 8.34 8.73 1xpqB1 PHE 299 HA -0.19 0.19 0.90 -0.75 4.62 4.77 1xpqB1 PHE 299 HB2 0.18 -0.07 0.20 -0.04 3.15 3.42 1xpqB1 PHE 299 HB3 -0.18 0.02 -0.00 -0.04 3.06 2.85 1xpqB1 PHE 299 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 1xpqB1 PHE 299 HE2 -0.23 0.00 -0.14 -0.04 7.38 6.97 1xpqB1 PHE 299 HZ -1.32 0.01 -0.12 -0.04 7.32 5.85 1xpqB1 GLU 300 H -0.19 0.68 0.31 -0.55 8.60 8.86 1xpqB1 GLU 300 HA 0.10 0.18 1.02 -0.75 4.29 4.83 1xpqB1 GLU 300 HB2 -0.06 -0.07 0.19 -0.04 2.09 2.10 1xpqB1 GLU 300 HB3 0.14 0.12 -0.04 -0.04 1.99 2.17 1xpqB1 GLU 300 HG2 0.05 0.03 -0.18 -0.04 2.34 2.20 1xpqB1 GLU 300 HG3 -0.18 0.02 -0.27 -0.04 2.34 1.87 1xpqB1 PHE 301 H 0.40 0.60 0.29 -0.55 8.34 9.08 1xpqB1 PHE 301 HA -0.04 0.15 0.84 -0.75 4.62 4.82 1xpqB1 PHE 301 HB2 0.28 0.10 -0.06 -0.04 3.15 3.44 1xpqB1 PHE 301 HB3 0.15 -0.11 -0.02 -0.04 3.06 3.04 1xpqB1 PHE 301 HD2 -0.05 0.02 -0.27 -0.04 7.28 6.95 1xpqB1 PHE 301 HE2 -0.24 0.00 -0.14 -0.04 7.38 6.96 1xpqB1 PHE 301 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.03 1xpqB1 GLU 302 H 0.07 0.42 0.27 -0.55 8.60 8.82 1xpqB1 GLU 302 HA 0.11 0.06 0.35 -0.75 4.29 4.05 1xpqB1 GLU 302 HB2 -0.02 0.04 0.15 -0.04 2.09 2.22 1xpqB1 GLU 302 HB3 0.06 -0.07 0.12 -0.04 1.99 2.06 1xpqB1 GLU 302 HG2 0.12 0.03 -0.12 -0.04 2.34 2.33 1xpqB1 GLU 302 HG3 0.27 0.01 0.06 -0.04 2.34 2.63 1xpqB1 GLU 303 H 0.12 0.11 -0.03 -0.55 8.60 8.25 1xpqB1 GLU 303 HA -0.01 0.14 0.46 -0.75 4.29 4.13 1xpqB1 GLU 303 HB2 -0.08 0.02 0.10 -0.04 2.09 2.08 1xpqB1 GLU 303 HB3 0.01 0.14 -0.04 -0.04 1.99 2.06 1xpqB1 GLU 303 HG2 0.02 -0.15 -0.19 -0.04 2.34 1.98 1xpqB1 GLU 303 HG3 -0.04 0.04 -0.33 -0.04 2.34 1.97 1xpqB1 CYS 304 H -0.30 0.18 0.10 -0.55 8.50 7.93 1xpqB1 CYS 304 HA -1.57 0.04 0.60 -0.75 4.58 2.89 1xpqB1 CYS 304 HB2 -0.89 -0.07 0.01 -0.04 2.97 1.97 1xpqB1 CYS 304 HB3 -0.54 0.06 0.09 -0.04 2.97 2.54 1xpqB1 CYS 305 H -0.59 0.09 0.10 -0.55 8.50 7.55 1xpqB1 CYS 305 HA -0.17 0.17 0.53 -0.75 4.58 4.36 1xpqB1 CYS 305 HB2 -0.01 0.12 0.10 -0.04 2.97 3.14 1xpqB1 CYS 305 HB3 -0.06 0.01 -0.33 -0.04 2.97 2.55 1xpqB1 TRP 306 H -0.67 0.08 0.07 -0.55 7.97 6.90 1xpqB1 TRP 306 HA -0.04 0.31 0.69 -0.75 4.62 4.82 1xpqB1 TRP 306 HB2 -0.04 0.10 0.01 -0.04 3.23 3.27 1xpqB1 TRP 306 HB3 -0.10 -0.05 -0.11 -0.04 3.23 2.92 1xpqB1 TRP 306 HD1 0.01 0.58 -0.34 -0.04 7.22 7.43 1xpqB1 TRP 306 HE1 0.07 -0.08 -0.12 -0.04 10.20 10.03 1xpqB1 TRP 306 HE3 -0.31 0.05 -0.08 -0.04 7.59 7.21 1xpqB1 TRP 306 HZ2 -0.24 -0.07 -0.16 -0.04 7.44 6.93 1xpqB1 TRP 306 HZ3 -0.66 0.03 -0.09 -0.04 7.13 6.37 1xpqB1 TRP 306 HH2 -0.37 0.10 -0.31 -0.04 7.19 6.56 1xpqB1 SER 307 H 0.20 0.88 0.28 -0.55 8.46 9.28 1xpqB1 SER 307 HA 0.03 0.04 0.37 -0.75 4.49 4.18 1xpqB1 SER 307 HB2 0.05 -0.07 0.08 -0.04 3.95 3.97 1xpqB1 SER 307 HB3 0.07 0.18 0.14 -0.04 3.93 4.28 1xpqB1 ASN 308 H 0.04 0.19 0.04 -0.55 8.53 8.25 1xpqB1 ASN 308 HA 0.18 0.19 0.82 -0.75 4.76 5.19 1xpqB1 ASN 308 HB2 0.01 0.04 0.09 -0.04 2.88 2.97 1xpqB1 ASN 308 HB3 0.05 -0.01 0.10 -0.04 2.79 2.89 1xpqB1 ASN 308 HD21 -0.20 -0.05 -0.19 -0.04 7.03 6.55 1xpqB1 ASN 308 HD22 -0.09 0.03 -0.10 -0.04 7.74 7.54 1xpqB1 GLU 309 H 0.07 0.20 -0.28 -0.55 8.60 8.04 1xpqB1 GLU 309 HA 0.03 0.09 0.47 -0.75 4.29 4.12 1xpqB1 GLU 309 HB2 0.03 0.01 0.07 -0.04 2.09 2.15 1xpqB1 GLU 309 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 1xpqB1 GLU 309 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1xpqB1 GLU 309 HG3 0.01 0.00 0.07 -0.04 2.34 2.39 1xpqB1 SER 310 H 0.03 0.19 -0.17 -0.55 8.46 7.96 1xpqB1 SER 310 HA 0.01 0.17 0.55 -0.75 4.49 4.47 1xpqB1 SER 310 HB2 -0.02 0.18 -0.10 -0.04 3.95 3.96 1xpqB1 SER 310 HB3 -0.05 -0.01 -0.14 -0.04 3.93 3.70 1xpqB1 SER 311 H -0.01 0.18 0.10 -0.55 8.46 8.18 1xpqB1 SER 311 HA 0.01 0.21 0.77 -0.75 4.49 4.72 1xpqB1 SER 311 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 1xpqB1 SER 311 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1xpqB1 LYS 312 H -0.16 0.08 -0.15 -0.55 8.42 7.65 1xpqB1 LYS 312 HA -0.28 0.33 1.14 -0.75 4.32 4.77 1xpqB1 LYS 312 HB2 -0.81 -0.06 -0.05 -0.04 1.87 0.91 1xpqB1 LYS 312 HB3 -1.38 0.02 -0.06 -0.04 1.79 0.33 1xpqB1 LYS 312 HG2 -0.09 0.01 -0.12 -0.04 1.46 1.22 1xpqB1 LYS 312 HG3 -0.10 -0.03 -0.06 -0.04 1.46 1.23 1xpqB1 LYS 312 HD2 0.12 0.00 -0.10 -0.04 1.69 1.67 1xpqB1 LYS 312 HD3 -0.08 0.21 -0.92 -0.04 1.68 0.85 1xpqB1 LYS 312 HE2 0.18 -0.04 -0.12 -0.04 2.99 2.97 1xpqB1 LYS 312 HE3 0.11 0.34 -0.10 -0.04 2.99 3.30 1xpqB1 ILE 313 H -0.25 0.78 0.33 -0.55 8.25 8.56 1xpqB1 ILE 313 HA -0.25 0.08 0.98 -0.75 4.18 4.24 1xpqB1 ILE 313 HB -0.33 -0.06 0.06 -0.04 1.89 1.53 1xpqB1 ILE 313 HG12 -0.20 0.06 -0.23 -0.04 1.49 1.07 1xpqB1 ILE 313 HG13 -0.25 -0.13 -0.54 -0.04 1.21 0.25 1xpqB1 ILE 313 HG23 -0.25 0.02 -0.02 -0.04 0.93 0.65 1xpqB1 ILE 313 HD13 -0.40 0.02 -0.12 -0.04 0.88 0.34 1xpqB1 VAL 314 H -0.13 0.41 0.13 -0.55 8.24 8.09 1xpqB1 VAL 314 HA 0.22 0.40 1.22 -0.75 4.13 5.21 1xpqB1 VAL 314 HB -0.05 -0.09 0.05 -0.04 2.12 1.98 1xpqB1 VAL 314 HG13 0.34 0.01 -0.24 -0.04 0.97 1.04 1xpqB1 VAL 314 HG23 0.36 -0.03 -0.17 -0.04 0.95 1.07 1xpqB1 THR 315 H 0.19 0.46 0.34 -0.55 8.28 8.72 1xpqB1 THR 315 HA 0.16 0.15 0.98 -0.75 4.39 4.93 1xpqB1 THR 315 HB 0.03 0.09 0.07 -0.04 4.32 4.46 1xpqB1 THR 315 HG23 -0.20 -0.01 -0.05 -0.04 1.22 0.92 1xpqB1 LEU 316 H 0.25 0.47 0.26 -0.55 8.37 8.80 1xpqB1 LEU 316 HA 0.16 0.09 0.59 -0.75 4.35 4.43 1xpqB1 LEU 316 HB2 0.15 -0.07 0.01 -0.04 1.64 1.68 1xpqB1 LEU 316 HB3 0.12 0.12 -0.09 -0.04 1.64 1.76 1xpqB1 LEU 316 HG 0.14 0.01 -0.31 -0.04 1.64 1.44 1xpqB1 LEU 316 HD13 0.28 -0.03 -0.19 -0.04 0.93 0.96 1xpqB1 LEU 316 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.82 1xpqB1 ALA 317 H 0.05 0.08 0.02 -0.55 8.40 8.01 1xpqB1 ALA 317 HA 0.20 0.12 0.23 -0.75 4.34 4.14 1xpqB1 ALA 317 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.19 1xpqB1 ASN 318 H 0.15 0.45 0.25 -0.55 8.53 8.83 1xpqB1 ASN 318 HA 0.01 -0.10 0.42 -0.75 4.76 4.33 1xpqB1 ASN 318 HB2 0.03 0.05 0.12 -0.04 2.88 3.03 1xpqB1 ASN 318 HB3 -0.03 0.03 0.03 -0.04 2.79 2.79 1xpqB1 ASN 318 HD21 -0.12 -0.05 0.03 -0.04 7.03 6.84 1xpqB1 ASN 318 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 1xpqB1 SER 319 H 0.03 0.04 0.22 -0.55 8.46 8.21 1xpqB1 SER 319 HA -0.06 0.22 0.85 -0.75 4.49 4.75 1xpqB1 SER 319 HB2 -0.12 0.08 0.11 -0.04 3.95 3.98 1xpqB1 SER 319 HB3 -0.01 0.09 -0.00 -0.04 3.93 3.97 1xpqB1 THR 320 H 0.01 0.23 0.17 -0.55 8.28 8.14 1xpqB1 THR 320 HA -0.01 0.30 1.12 -0.75 4.39 5.04 1xpqB1 THR 320 HB 0.04 -0.15 0.08 -0.04 4.32 4.25 1xpqB1 THR 320 HG23 0.01 0.05 -0.22 -0.04 1.22 1.02 1xpqB1 ASN 321 H -0.00 0.24 0.17 -0.55 8.53 8.40 1xpqB1 ASN 321 HA -0.02 0.11 0.45 -0.75 4.76 4.54 1xpqB1 ASN 321 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 1xpqB1 ASN 321 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 1xpqB1 ASN 321 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1xpqB1 ASN 321 HD22 -0.01 0.02 0.04 -0.04 7.74 7.76 1xpqB1 GLU 322 H 0.03 0.11 -0.12 -0.55 8.60 8.08 1xpqB1 GLU 322 HA 0.00 0.08 0.49 -0.75 4.29 4.11 1xpqB1 GLU 322 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1xpqB1 GLU 322 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1xpqB1 GLU 322 HG2 0.06 -0.06 -0.08 -0.04 2.34 2.23 1xpqB1 GLU 322 HG3 0.04 0.12 -0.06 -0.04 2.34 2.39 1xpqB1 PHE 323 H 0.17 0.08 -0.47 -0.55 8.34 7.57 1xpqB1 PHE 323 HA 0.02 0.12 0.36 -0.75 4.62 4.36 1xpqB1 PHE 323 HB2 0.03 -0.06 0.11 -0.04 3.15 3.19 1xpqB1 PHE 323 HB3 -0.01 0.10 0.14 -0.04 3.06 3.26 1xpqB1 PHE 323 HD2 0.04 0.00 -0.06 -0.04 7.28 7.23 1xpqB1 PHE 323 HE2 0.10 0.10 -0.01 -0.04 7.38 7.52 1xpqB1 PHE 323 HZ 0.08 -0.02 -0.05 -0.04 7.32 7.28 1xpqB1 VAL 324 H 0.08 0.23 -0.31 -0.55 8.24 7.70 1xpqB1 VAL 324 HA -0.16 0.08 0.26 -0.75 4.13 3.56 1xpqB1 VAL 324 HB -0.03 0.26 0.27 -0.04 2.12 2.58 1xpqB1 VAL 324 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.76 1xpqB1 VAL 324 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1xpqB1 GLU 325 H -0.05 0.41 0.07 -0.55 8.60 8.48 1xpqB1 GLU 325 HA -0.07 0.02 0.34 -0.75 4.29 3.82 1xpqB1 GLU 325 HB2 -0.04 0.06 -0.06 -0.04 2.09 2.01 1xpqB1 GLU 325 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.97 1xpqB1 GLU 325 HG2 -0.03 0.11 0.28 -0.04 2.34 2.65 1xpqB1 GLU 325 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1xpqB1 ILE 326 H -0.08 0.52 -0.26 -0.55 8.25 7.87 1xpqB1 ILE 326 HA -0.08 -0.04 0.29 -0.75 4.18 3.60 1xpqB1 ILE 326 HB -0.11 0.21 0.11 -0.04 1.89 2.06 1xpqB1 ILE 326 HG12 -0.03 -0.06 0.00 -0.04 1.49 1.36 1xpqB1 ILE 326 HG13 -0.02 -0.05 0.03 -0.04 1.21 1.13 1xpqB1 ILE 326 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1xpqB1 ILE 326 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.66 1xpqB1 VAL 327 H -0.26 0.57 -0.50 -0.55 8.24 7.50 1xpqB1 VAL 327 HA -0.23 0.02 0.67 -0.75 4.13 3.83 1xpqB1 VAL 327 HB -0.32 0.12 0.18 -0.04 2.12 2.07 1xpqB1 VAL 327 HG13 -0.21 -0.03 -0.19 -0.04 0.97 0.51 1xpqB1 VAL 327 HG23 -0.76 0.05 -0.02 -0.04 0.95 0.18 1xpqB1 ARG 328 H -0.14 0.43 0.12 -0.55 8.46 8.31 1xpqB1 ARG 328 HA -0.12 0.05 0.40 -0.75 4.34 3.91 1xpqB1 ARG 328 HB2 -0.08 0.02 0.09 -0.04 1.90 1.88 1xpqB1 ARG 328 HB3 -0.08 -0.05 0.09 -0.04 1.80 1.73 1xpqB1 ARG 328 HG2 -0.11 0.04 -0.06 -0.04 1.67 1.50 1xpqB1 ARG 328 HG3 -0.07 -0.12 -0.05 -0.04 1.67 1.39 1xpqB1 ARG 328 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.09 1xpqB1 ARG 328 HD3 -0.11 0.07 -0.05 -0.04 3.22 3.10 1xpqB1 ASN 329 H -0.10 0.14 -0.76 -0.55 8.53 7.26 1xpqB1 ASN 329 HA -0.07 0.17 0.89 -0.75 4.76 5.00 1xpqB1 ASN 329 HB2 -0.07 0.04 -0.04 -0.04 2.88 2.77 1xpqB1 ASN 329 HB3 -0.05 -0.09 -0.05 -0.04 2.79 2.56 1xpqB1 ASN 329 HD21 -0.04 -0.08 -0.12 -0.04 7.03 6.75 1xpqB1 ASN 329 HD22 -0.04 -0.03 -0.15 -0.04 7.74 7.48 1xpqB1 ALA 330 H -0.10 0.30 -0.07 -0.55 8.40 7.99 1xpqB1 ALA 330 HA -0.06 -0.08 0.32 -0.75 4.34 3.77 1xpqB1 ALA 330 HB3 -0.09 0.04 0.00 -0.04 1.41 1.32 1xpqB1 GLU 331 H -0.05 0.01 0.20 -0.55 8.60 8.22 1xpqB1 GLU 331 HA -0.05 0.23 0.64 -0.75 4.29 4.36 1xpqB1 GLU 331 HB2 -0.03 -0.11 0.14 -0.04 2.09 2.04 1xpqB1 GLU 331 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1xpqB1 GLU 331 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 1xpqB1 GLU 331 HG3 -0.04 0.15 0.05 -0.04 2.34 2.45 1xpqB1 ASN 332 H -0.05 0.13 0.00 -0.55 8.53 8.07 1xpqB1 ASN 332 HA -0.05 0.21 0.40 -0.75 4.76 4.57 1xpqB1 ASN 332 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.91 1xpqB1 ASN 332 HB3 -0.03 0.28 -0.15 -0.04 2.79 2.85 1xpqB1 ASN 332 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1xpqB1 ASN 332 HD22 -0.02 0.10 -0.01 -0.04 7.74 7.77 1xpqB1 LEU 333 H -0.04 0.24 0.11 -0.55 8.37 8.14 1xpqB1 LEU 333 HA -0.06 0.13 0.28 -0.75 4.35 3.94 1xpqB1 LEU 333 HB2 -0.03 0.04 0.16 -0.04 1.64 1.76 1xpqB1 LEU 333 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 1xpqB1 LEU 333 HG -0.05 0.05 0.01 -0.04 1.64 1.61 1xpqB1 LEU 333 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1xpqB1 LEU 333 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 1xpqB1 ASP 334 H -0.03 0.12 -0.20 -0.55 8.40 7.74 1xpqB1 ASP 334 HA -0.01 0.11 0.57 -0.75 4.63 4.54 1xpqB1 ASP 334 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 1xpqB1 ASP 334 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 1xpqB1 GLU 335 H -0.03 0.11 -0.02 -0.55 8.60 8.11 1xpqB1 GLU 335 HA -0.02 0.05 0.36 -0.75 4.29 3.92 1xpqB1 GLU 335 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1xpqB1 GLU 335 HB3 -0.04 -0.11 0.16 -0.04 1.99 1.96 1xpqB1 GLU 335 HG2 -0.03 0.08 0.11 -0.04 2.34 2.46 1xpqB1 GLU 335 HG3 -0.02 0.02 0.14 -0.04 2.34 2.44 1xpqB1 LEU 336 H -0.04 0.05 -1.29 -0.55 8.37 6.54 1xpqB1 LEU 336 HA -0.05 0.18 0.73 -0.75 4.35 4.45 1xpqB1 LEU 336 HB2 -0.08 -0.01 -0.11 -0.04 1.64 1.39 1xpqB1 LEU 336 HB3 -0.07 0.14 0.11 -0.04 1.64 1.78 1xpqB1 LEU 336 HG -0.07 -0.03 -0.25 -0.04 1.64 1.24 1xpqB1 LEU 336 HD13 -0.15 0.01 0.00 -0.04 0.93 0.75 1xpqB1 LEU 336 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1xpqB1 ASP 337 H -0.02 0.50 0.26 -0.55 8.40 8.60 1xpqB1 ASP 337 HA 0.07 0.05 0.46 -0.75 4.63 4.45 1xpqB1 ASP 337 HB2 0.01 0.01 0.25 -0.04 2.71 2.94 1xpqB1 ASP 337 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1xpqB1 SER 338 H 0.01 0.51 -0.01 -0.55 8.46 8.43 1xpqB1 SER 338 HA 0.02 0.05 0.39 -0.75 4.49 4.19 1xpqB1 SER 338 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1xpqB1 SER 338 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1xpqB1 MET 339 H -0.00 0.24 -0.31 -0.55 8.47 7.85 1xpqB1 MET 339 HA 0.01 0.02 0.35 -0.75 4.52 4.14 1xpqB1 MET 339 HB2 -0.02 0.18 0.18 -0.04 2.15 2.45 1xpqB1 MET 339 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.94 1xpqB1 MET 339 HG2 -0.01 -0.08 0.06 -0.04 2.63 2.56 1xpqB1 MET 339 HG3 -0.01 -0.11 0.11 -0.04 2.56 2.50 1xpqB1 MET 339 HE3 -0.05 0.04 0.03 -0.04 2.10 2.08 1xpqB1 LEU 340 H 0.04 0.31 -0.66 -0.55 8.37 7.52 1xpqB1 LEU 340 HA 0.10 -0.02 0.31 -0.75 4.35 3.98 1xpqB1 LEU 340 HB2 0.13 0.23 0.10 -0.04 1.64 2.06 1xpqB1 LEU 340 HB3 0.19 -0.13 0.11 -0.04 1.64 1.77 1xpqB1 LEU 340 HG 0.07 0.36 0.08 -0.04 1.64 2.11 1xpqB1 LEU 340 HD13 0.26 -0.07 -0.05 -0.04 0.93 1.04 1xpqB1 LEU 340 HD23 0.23 -0.03 -0.03 -0.04 0.89 1.02 1xpqB1 GLU 341 H 0.04 0.61 -0.72 -0.55 8.60 7.98 1xpqB1 GLU 341 HA 0.03 -0.01 0.55 -0.75 4.29 4.11 1xpqB1 GLU 341 HB2 0.02 0.20 0.25 -0.04 2.09 2.52 1xpqB1 GLU 341 HB3 0.02 -0.11 0.11 -0.04 1.99 1.97 1xpqB1 GLU 341 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1xpqB1 GLU 341 HG3 0.03 0.11 0.08 -0.04 2.34 2.52 1xpqB1 ARG 342 H 0.04 0.45 0.11 -0.55 8.46 8.51 1xpqB1 ARG 342 HA 0.03 0.22 0.67 -0.75 4.34 4.50 1xpqB1 ARG 342 HB2 0.06 0.07 -0.01 -0.04 1.90 1.97 1xpqB1 ARG 342 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 1xpqB1 ARG 342 HG2 0.03 0.06 -0.05 -0.04 1.67 1.67 1xpqB1 ARG 342 HG3 0.04 0.16 -0.20 -0.04 1.67 1.63 1xpqB1 ARG 342 HD2 0.05 -0.08 -0.07 -0.04 3.22 3.08 1xpqB1 ARG 342 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1xpqB1 THR 349 HA 0.03 -0.02 0.34 -0.75 4.39 3.99 1xpqB1 THR 349 HB 0.02 -0.10 0.15 -0.04 4.32 4.34 1xpqB1 THR 349 HG23 0.03 0.01 0.09 -0.04 1.22 1.30 1xpqB1 SER 350 H 0.03 0.01 0.08 -0.55 8.46 8.03 1xpqB1 SER 350 HA 0.03 -0.06 0.38 -0.75 4.49 4.09 1xpqB1 SER 350 HB2 0.02 -0.04 -0.08 -0.04 3.95 3.81 1xpqB1 SER 350 HB3 0.03 0.23 -0.08 -0.04 3.93 4.07 1xpqB1 VAL 351 H 0.05 0.08 0.16 -0.55 8.24 7.98 1xpqB1 VAL 351 HA 0.09 0.21 0.88 -0.75 4.13 4.56 1xpqB1 VAL 351 HB 0.08 -0.02 0.08 -0.04 2.12 2.21 1xpqB1 VAL 351 HG13 0.18 -0.01 -0.04 -0.04 0.97 1.05 1xpqB1 VAL 351 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.93 1xpqB1 THR 352 H 0.13 0.12 0.22 -0.55 8.28 8.20 1xpqB1 THR 352 HA 0.23 0.24 0.73 -0.75 4.39 4.84 1xpqB1 THR 352 HB -0.02 -0.07 0.24 -0.04 4.32 4.43 1xpqB1 THR 352 HG23 0.08 0.06 -0.27 -0.04 1.22 1.05 1xpqB1 CYS 353 H -0.49 0.26 0.22 -0.55 8.50 7.95 1xpqB1 CYS 353 HA -0.70 0.15 0.63 -0.75 4.58 3.90 1xpqB1 CYS 353 HB2 -0.69 -0.07 0.20 -0.04 2.97 2.38 1xpqB1 CYS 353 HB3 -1.38 0.43 0.25 -0.04 2.97 2.23 1xpqB1 TRP 354 H 0.02 0.06 -0.22 -0.55 7.97 7.28 1xpqB1 TRP 354 HA -0.03 0.31 0.84 -0.75 4.62 4.98 1xpqB1 TRP 354 HB2 -0.05 0.03 0.05 -0.04 3.23 3.23 1xpqB1 TRP 354 HB3 -0.03 -0.06 0.22 -0.04 3.23 3.33 1xpqB1 TRP 354 HD1 -0.08 0.03 -0.01 -0.04 7.22 7.11 1xpqB1 TRP 354 HE1 -0.08 0.02 -0.11 -0.04 10.20 9.99 1xpqB1 TRP 354 HE3 -0.02 0.21 0.06 -0.04 7.59 7.80 1xpqB1 TRP 354 HZ2 -0.08 0.11 -0.17 -0.04 7.44 7.25 1xpqB1 TRP 354 HZ3 -0.03 0.10 0.04 -0.04 7.13 7.20 1xpqB1 TRP 354 HH2 -0.08 0.03 -0.15 -0.04 7.19 6.95 1xpqB1 SER 355 H 0.07 0.26 -0.37 -0.55 8.46 7.88 1xpqB1 SER 355 HA 0.10 0.18 0.69 -0.75 4.49 4.70 1xpqB1 SER 355 HB2 0.11 0.16 0.15 -0.04 3.95 4.33 1xpqB1 SER 355 HB3 0.08 0.05 0.14 -0.04 3.93 4.17 1xpqB1 GLN 356 H 0.06 0.29 -0.26 -0.55 8.47 8.01 1xpqB1 GLN 356 HA -0.03 0.11 0.56 -0.75 4.36 4.25 1xpqB1 GLN 356 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1xpqB1 GLN 356 HB3 0.04 0.04 -0.17 -0.04 2.02 1.88 1xpqB1 GLN 356 HG2 0.08 0.20 -0.28 -0.04 2.40 2.36 1xpqB1 GLN 356 HG3 0.09 -0.10 -0.09 -0.04 2.39 2.25 1xpqB1 GLN 356 HE21 0.02 -0.00 0.07 -0.04 6.97 7.01 1xpqB1 GLN 356 HE22 0.04 0.11 -0.08 -0.04 7.69 7.72 1xpqB1 PRO 357 HA 0.10 0.38 0.60 -0.51 4.44 5.01 1xpqB1 PRO 357 HB2 0.13 -0.01 -0.13 -0.04 2.28 2.23 1xpqB1 PRO 357 HB3 0.05 0.00 0.10 -0.04 2.02 2.14 1xpqB1 PRO 357 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 1xpqB1 PRO 357 HG3 -0.07 0.02 0.05 -0.04 2.03 1.99 1xpqB1 PRO 357 HD2 -0.08 0.05 0.24 -0.04 3.68 3.86 1xpqB1 PRO 357 HD3 -0.16 0.12 0.20 -0.04 3.65 3.77 1xpqB1 LEU 358 H 0.15 0.42 0.36 -0.55 8.37 8.76 1xpqB1 LEU 358 HA 0.09 0.24 0.99 -0.75 4.35 4.91 1xpqB1 LEU 358 HB2 0.29 -0.08 0.14 -0.04 1.64 1.95 1xpqB1 LEU 358 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1xpqB1 LEU 358 HG 0.07 0.15 -0.39 -0.04 1.64 1.42 1xpqB1 LEU 358 HD13 0.11 -0.02 0.02 -0.04 0.93 0.99 1xpqB1 LEU 358 HD23 0.11 0.02 0.06 -0.04 0.89 1.04 1xpqB1 PHE 359 H 0.08 0.50 0.30 -0.55 8.34 8.66 1xpqB1 PHE 359 HA 0.06 0.17 1.08 -0.75 4.62 5.18 1xpqB1 PHE 359 HB2 0.08 -0.01 0.04 -0.04 3.15 3.22 1xpqB1 PHE 359 HB3 -0.01 0.01 0.27 -0.04 3.06 3.28 1xpqB1 PHE 359 HD2 -0.00 0.03 0.00 -0.04 7.28 7.27 1xpqB1 PHE 359 HE2 -0.26 -0.04 -0.09 -0.04 7.38 6.94 1xpqB1 PHE 359 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.04 1xpqB1 PHE 360 H 0.09 0.97 0.46 -0.55 8.34 9.30 1xpqB1 PHE 360 HA -0.37 0.21 1.06 -0.75 4.62 4.77 1xpqB1 PHE 360 HB2 -0.43 0.06 0.12 -0.04 3.15 2.85 1xpqB1 PHE 360 HB3 -0.68 -0.03 -0.15 -0.04 3.06 2.16 1xpqB1 PHE 360 HD2 -0.35 0.04 -0.21 -0.04 7.28 6.72 1xpqB1 PHE 360 HE2 -0.47 -0.00 -0.11 -0.04 7.38 6.76 1xpqB1 PHE 360 HZ -0.29 0.01 -0.10 -0.04 7.32 6.90 1xpqB1 VAL 361 H -0.28 0.60 0.32 -0.55 8.24 8.33 1xpqB1 VAL 361 HA -0.24 0.32 0.91 -0.75 4.13 4.37 1xpqB1 VAL 361 HB -0.13 -0.18 0.34 -0.04 2.12 2.12 1xpqB1 VAL 361 HG13 -0.21 -0.01 -0.12 -0.04 0.97 0.59 1xpqB1 VAL 361 HG23 -0.18 0.04 0.02 -0.04 0.95 0.79 1xpqB1 ASN 362 H -0.08 0.77 0.26 -0.55 8.53 8.93 1xpqB1 ASN 362 HA 0.47 0.11 0.71 -0.75 4.76 5.29 1xpqB1 ASN 362 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 1xpqB1 ASN 362 HB3 0.05 0.02 0.38 -0.04 2.79 3.19 1xpqB1 ASN 362 HD21 0.45 0.01 -0.01 -0.04 7.03 7.44 1xpqB1 ASN 362 HD22 0.19 0.33 0.12 -0.04 7.74 8.34 1xpqB1 LEU 363 H 0.22 0.61 0.31 -0.55 8.37 8.97 1xpqB1 LEU 363 HA -0.02 -0.04 0.40 -0.75 4.35 3.94 1xpqB1 LEU 363 HB2 0.18 0.26 0.22 -0.04 1.64 2.26 1xpqB1 LEU 363 HB3 0.09 -0.11 0.10 -0.04 1.64 1.68 1xpqB1 LEU 363 HG 0.03 0.06 0.01 -0.04 1.64 1.70 1xpqB1 LEU 363 HD13 0.26 -0.01 -0.13 -0.04 0.93 1.01 1xpqB1 LEU 363 HD23 -0.23 -0.01 -0.00 -0.04 0.89 0.60 1xpqB1 SER 364 H 0.30 0.17 -0.28 -0.55 8.46 8.10 1xpqB1 SER 364 HA 0.08 -0.06 0.01 -0.75 4.49 3.76 1xpqB1 SER 364 HB2 0.22 -0.04 -0.13 -0.04 3.95 3.96 1xpqB1 SER 364 HB3 0.35 0.03 -0.09 -0.04 3.93 4.18 1xpqB1 LYS 365 H 0.13 0.26 -0.33 -0.55 8.42 7.93 1xpqB1 LYS 365 HA 0.04 0.14 0.48 -0.75 4.32 4.23 1xpqB1 LYS 365 HB2 0.08 0.00 -0.07 -0.04 1.87 1.84 1xpqB1 LYS 365 HB3 0.07 0.05 -0.03 -0.04 1.79 1.84 1xpqB1 LYS 365 HG2 0.05 -0.02 -0.41 -0.04 1.46 1.04 1xpqB1 LYS 365 HG3 0.04 0.05 -0.09 -0.04 1.46 1.43 1xpqB1 LYS 365 HD2 0.04 0.19 -0.37 -0.04 1.69 1.51 1xpqB1 LYS 365 HD3 0.03 -0.28 -0.25 -0.04 1.68 1.14 1xpqB1 LYS 365 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1xpqB1 LYS 365 HE3 0.04 0.05 -0.06 -0.04 2.99 2.98 1xpqB1 SER 366 H 0.04 0.09 -0.07 -0.55 8.46 7.98 1xpqB1 SER 366 HA 0.05 0.19 0.67 -0.75 4.49 4.65 1xpqB1 SER 366 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.84 1xpqB1 SER 366 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 1xpqB1 THR 367 H 0.02 0.32 0.16 -0.55 8.28 8.24 1xpqB1 THR 367 HA 0.05 0.23 0.76 -0.75 4.39 4.68 1xpqB1 THR 367 HB 0.06 0.03 0.08 -0.04 4.32 4.45 1xpqB1 THR 367 HG23 0.08 -0.02 -0.03 -0.04 1.22 1.21 1xpqB1 GLY 368 H 0.04 0.23 -0.29 -0.55 8.43 7.87 1xpqB1 GLY 368 HA2 0.00 0.29 0.31 -0.51 4.01 4.11 1xpqB1 GLY 368 HA3 0.01 0.09 0.44 -0.51 4.01 4.03 1xpqB1 VAL 369 H 0.06 0.11 -0.42 -0.55 8.24 7.45 1xpqB1 VAL 369 HA 0.05 0.24 0.91 -0.75 4.13 4.57 1xpqB1 VAL 369 HB 0.09 -0.09 -0.05 -0.04 2.12 2.03 1xpqB1 VAL 369 HG13 0.15 -0.02 -0.26 -0.04 0.97 0.79 1xpqB1 VAL 369 HG23 0.01 0.07 -0.21 -0.04 0.95 0.77 1xpqB1 ALA 370 H 0.07 0.28 0.02 -0.55 8.40 8.22 1xpqB1 ALA 370 HA 0.18 -0.02 0.22 -0.75 4.34 3.96 1xpqB1 ALA 370 HB3 0.08 0.04 -0.09 -0.04 1.41 1.40 1xpqB1 SER 371 H 0.26 0.82 0.54 -0.55 8.46 9.52 1xpqB1 SER 371 HA 0.24 0.20 1.00 -0.75 4.49 5.18 1xpqB1 SER 371 HB2 0.34 -0.05 -0.11 -0.04 3.95 4.09 1xpqB1 SER 371 HB3 0.12 0.05 -0.01 -0.04 3.93 4.04 1xpqB1 PHE 372 H 0.22 0.57 0.38 -0.55 8.34 8.97 1xpqB1 PHE 372 HA 0.05 0.38 1.13 -0.75 4.62 5.43 1xpqB1 PHE 372 HB2 0.27 -0.06 0.14 -0.04 3.15 3.45 1xpqB1 PHE 372 HB3 0.20 -0.02 -0.07 -0.04 3.06 3.12 1xpqB1 PHE 372 HD2 -0.10 0.04 0.01 -0.04 7.28 7.19 1xpqB1 PHE 372 HE2 -0.61 0.01 -0.09 -0.04 7.38 6.65 1xpqB1 PHE 372 HZ -1.50 0.05 -0.14 -0.04 7.32 5.68 1xpqB1 MET 373 H 0.07 0.44 0.35 -0.55 8.47 8.79 1xpqB1 MET 373 HA -0.03 0.18 0.97 -0.75 4.52 4.89 1xpqB1 MET 373 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1xpqB1 MET 373 HB3 -0.09 -0.06 0.25 -0.04 2.03 2.09 1xpqB1 MET 373 HG2 -0.05 0.04 -0.22 -0.04 2.63 2.36 1xpqB1 MET 373 HG3 -0.03 0.01 -0.04 -0.04 2.56 2.46 1xpqB1 MET 373 HE3 -0.36 -0.02 -0.03 -0.04 2.10 1.64 1xpqB1 MET 374 H -0.09 0.71 0.36 -0.55 8.47 8.91 1xpqB1 MET 374 HA -0.49 0.36 1.20 -0.75 4.52 4.83 1xpqB1 MET 374 HB2 -0.34 -0.06 0.01 -0.04 2.15 1.71 1xpqB1 MET 374 HB3 -0.18 -0.05 0.13 -0.04 2.03 1.89 1xpqB1 MET 374 HG2 -0.34 0.10 -0.26 -0.04 2.63 2.09 1xpqB1 MET 374 HG3 -1.31 -0.01 -0.08 -0.04 2.56 1.12 1xpqB1 MET 374 HE3 -0.03 -0.01 -0.24 -0.04 2.10 1.78 1xpqB1 LEU 375 H -0.22 0.66 0.46 -0.55 8.37 8.73 1xpqB1 LEU 375 HA 0.05 0.30 1.05 -0.75 4.35 4.99 1xpqB1 LEU 375 HB2 0.32 -0.01 0.22 -0.04 1.64 2.12 1xpqB1 LEU 375 HB3 0.23 -0.03 0.06 -0.04 1.64 1.86 1xpqB1 LEU 375 HG 0.19 0.08 0.06 -0.04 1.64 1.93 1xpqB1 LEU 375 HD13 0.23 0.00 -0.19 -0.04 0.93 0.93 1xpqB1 LEU 375 HD23 0.42 0.01 0.00 -0.04 0.89 1.28 1xpqB1 MET 376 H 0.05 0.71 0.34 -0.55 8.47 9.02 1xpqB1 MET 376 HA 0.08 0.20 0.86 -0.75 4.52 4.90 1xpqB1 MET 376 HB2 0.13 -0.00 -0.02 -0.04 2.15 2.21 1xpqB1 MET 376 HB3 0.10 0.01 -0.20 -0.04 2.03 1.90 1xpqB1 MET 376 HG2 0.06 0.06 -0.25 -0.04 2.63 2.46 1xpqB1 MET 376 HG3 0.06 -0.06 -0.38 -0.04 2.56 2.14 1xpqB1 MET 376 HE3 0.04 -0.02 -0.25 -0.04 2.10 1.82 1xpqB1 GLN 377 H 0.07 0.21 0.07 -0.55 8.47 8.27 1xpqB1 GLN 377 HA 0.03 0.29 0.92 -0.75 4.36 4.84 1xpqB1 GLN 377 HB2 0.06 -0.09 -0.45 -0.04 2.15 1.63 1xpqB1 GLN 377 HB3 0.08 0.02 -0.42 -0.04 2.02 1.65 1xpqB1 GLN 377 HG2 0.06 0.22 -0.50 -0.04 2.40 2.14 1xpqB1 GLN 377 HG3 0.07 0.01 -0.33 -0.04 2.39 2.10 1xpqB1 GLN 377 HE21 0.07 0.38 0.01 -0.04 6.97 7.39 1xpqB1 GLN 377 HE22 0.06 -0.05 -0.11 -0.04 7.69 7.55 1xpqB1 ALA 378 H 0.00 0.45 -0.02 -0.55 8.40 8.28 1xpqB1 ALA 378 HA -0.04 -0.19 0.51 -0.75 4.34 3.86 1xpqB1 ALA 378 HB3 -0.02 0.04 0.19 -0.04 1.41 1.58 1xpqB1 PRO 379 HA -0.09 0.03 0.43 -0.51 4.44 4.30 1xpqB1 PRO 379 HB2 -0.14 0.05 0.09 -0.04 2.28 2.24 1xpqB1 PRO 379 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1xpqB1 PRO 379 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 1xpqB1 PRO 379 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1xpqB1 PRO 379 HD2 0.04 0.13 0.45 -0.04 3.68 4.26 1xpqB1 PRO 379 HD3 0.03 0.08 0.07 -0.04 3.65 3.79 1xpqB1 LEU 380 H 0.00 0.28 -0.03 -0.55 8.37 8.07 1xpqB1 LEU 380 HA -0.01 0.05 0.41 -0.75 4.35 4.05 1xpqB1 LEU 380 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 1xpqB1 LEU 380 HB3 0.08 0.12 0.07 -0.04 1.64 1.87 1xpqB1 LEU 380 HG 0.22 0.06 -0.01 -0.04 1.64 1.87 1xpqB1 LEU 380 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.98 1xpqB1 LEU 380 HD23 -0.05 -0.03 0.06 -0.04 0.89 0.83 1xpqB1 THR 381 H -0.05 0.07 -0.55 -0.55 8.28 7.20 1xpqB1 THR 381 HA 0.04 0.12 0.48 -0.75 4.39 4.27 1xpqB1 THR 381 HB -0.03 -0.04 -0.08 -0.04 4.32 4.13 1xpqB1 THR 381 HG23 0.03 -0.00 -0.39 -0.04 1.22 0.82 1xpqB1 ASN 382 H -0.08 0.14 -0.05 -0.55 8.53 7.99 1xpqB1 ASN 382 HA 0.01 0.01 0.26 -0.75 4.76 4.28 1xpqB1 ASN 382 HB2 -0.04 0.07 -0.05 -0.04 2.88 2.82 1xpqB1 ASN 382 HB3 0.01 0.07 0.04 -0.04 2.79 2.88 1xpqB1 ASN 382 HD21 -0.17 -0.11 0.14 -0.04 7.03 6.85 1xpqB1 ASN 382 HD22 -0.35 0.04 0.06 -0.04 7.74 7.46 1xpqB1 HIS 383 H -0.19 0.21 -0.44 -0.55 8.41 7.45 1xpqB1 HIS 383 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1xpqB1 HIS 383 HB2 -0.07 0.01 0.02 -0.04 3.26 3.17 1xpqB1 HIS 383 HB3 -0.09 0.02 -0.06 -0.04 3.20 3.02 1xpqB1 HIS 383 HD2 -0.01 -0.02 -0.14 -0.04 6.97 6.76 1xpqB1 HIS 383 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1xpqB1 ILE 384 H 0.02 0.38 -0.12 -0.55 8.25 7.98 1xpqB1 ILE 384 HA -0.07 -0.01 0.30 -0.75 4.18 3.65 1xpqB1 ILE 384 HB 0.07 0.13 0.16 -0.04 1.89 2.21 1xpqB1 ILE 384 HG12 -0.20 0.02 0.08 -0.04 1.49 1.35 1xpqB1 ILE 384 HG13 0.17 -0.03 0.00 -0.04 1.21 1.31 1xpqB1 ILE 384 HG23 0.18 -0.02 -0.17 -0.04 0.93 0.88 1xpqB1 ILE 384 HD13 -0.58 -0.02 -0.04 -0.04 0.88 0.19 1xpqB1 GLU 385 H 0.03 0.52 -0.61 -0.55 8.60 7.99 1xpqB1 GLU 385 HA -0.00 0.08 0.52 -0.75 4.29 4.13 1xpqB1 GLU 385 HB2 0.02 0.15 -0.00 -0.04 2.09 2.21 1xpqB1 GLU 385 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1xpqB1 GLU 385 HG2 0.02 0.01 -0.10 -0.04 2.34 2.24 1xpqB1 GLU 385 HG3 0.03 0.27 -0.21 -0.04 2.34 2.39 1xpqB1 SER 386 H 0.02 0.49 -0.08 -0.55 8.46 8.35 1xpqB1 SER 386 HA -0.00 0.02 0.47 -0.75 4.49 4.22 1xpqB1 SER 386 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 1xpqB1 SER 386 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.90 1xpqB1 ILE 387 H -0.01 0.33 -0.45 -0.55 8.25 7.56 1xpqB1 ILE 387 HA -0.02 0.18 0.92 -0.75 4.18 4.50 1xpqB1 ILE 387 HB -0.02 -0.10 0.18 -0.04 1.89 1.91 1xpqB1 ILE 387 HG12 -0.06 0.06 -0.05 -0.04 1.49 1.40 1xpqB1 ILE 387 HG13 -0.01 0.14 -0.19 -0.04 1.21 1.11 1xpqB1 ILE 387 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.77 1xpqB1 ILE 387 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.66 1xpqB1 ARG 388 H -0.01 0.48 -0.50 -0.55 8.46 7.87 1xpqB1 ARG 388 HA -0.01 0.08 0.35 -0.75 4.34 4.01 1xpqB1 ARG 388 HB2 -0.04 -0.10 0.05 -0.04 1.90 1.76 1xpqB1 ARG 388 HB3 -0.03 0.08 0.19 -0.04 1.80 2.00 1xpqB1 ARG 388 HG2 -0.03 0.12 0.10 -0.04 1.67 1.83 1xpqB1 ARG 388 HG3 -0.04 -0.08 -0.10 -0.04 1.67 1.41 1xpqB1 ARG 388 HD2 -0.05 0.09 0.10 -0.04 3.22 3.32 1xpqB1 ARG 388 HD3 -0.06 -0.09 -0.00 -0.04 3.22 3.02 1xpqB1 GLU 389 H -0.02 0.14 -0.24 -0.55 8.60 7.94 1xpqB1 GLU 389 HA -0.02 0.14 0.54 -0.75 4.29 4.19 1xpqB1 GLU 389 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1xpqB1 GLU 389 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1xpqB1 GLU 389 HG2 -0.03 0.00 0.00 -0.04 2.34 2.28 1xpqB1 GLU 389 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1xpqB1 ASP 390 H -0.00 0.29 -0.47 -0.55 8.40 7.67 1xpqB1 ASP 390 HA 0.01 0.12 0.66 -0.75 4.63 4.66 1xpqB1 ASP 390 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 1xpqB1 ASP 390 HB3 0.01 0.09 0.28 -0.04 2.70 3.04 1xpqB1 LYS 391 H 0.00 0.46 0.11 -0.55 8.42 8.44 1xpqB1 LYS 391 HA 0.03 0.10 0.33 -0.75 4.32 4.02 1xpqB1 LYS 391 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1xpqB1 LYS 391 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 1xpqB1 LYS 391 HG2 -0.01 0.15 0.13 -0.04 1.46 1.68 1xpqB1 LYS 391 HG3 -0.03 0.00 0.12 -0.04 1.46 1.51 1xpqB1 LYS 391 HD2 -0.04 -0.11 0.09 -0.04 1.69 1.59 1xpqB1 LYS 391 HD3 -0.02 0.11 -0.10 -0.04 1.68 1.62 1xpqB1 LYS 391 HE2 -0.06 -0.02 0.13 -0.04 2.99 3.00 1xpqB1 LYS 391 HE3 -0.03 -0.02 0.11 -0.04 2.99 3.00 1xpqB1 GLU 392 H 0.04 0.07 -0.36 -0.55 8.60 7.80 1xpqB1 GLU 392 HA 0.11 0.18 0.75 -0.75 4.29 4.58 1xpqB1 GLU 392 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1xpqB1 GLU 392 HB3 0.07 0.04 -0.05 -0.04 1.99 2.01 1xpqB1 GLU 392 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1xpqB1 GLU 392 HG3 0.02 0.05 -0.02 -0.04 2.34 2.34 1xpqB1 ARG 393 H 0.06 0.15 -0.09 -0.55 8.46 8.03 1xpqB1 ARG 393 HA 0.08 0.08 0.43 -0.75 4.34 4.17 1xpqB1 ARG 393 HB2 0.03 -0.04 0.15 -0.04 1.90 2.00 1xpqB1 ARG 393 HB3 0.03 0.16 0.14 -0.04 1.80 2.09 1xpqB1 ARG 393 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 1xpqB1 ARG 393 HG3 0.02 -0.00 0.06 -0.04 1.67 1.71 1xpqB1 ARG 393 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1xpqB1 ARG 393 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 1xpqB1 LEU 394 H 0.11 0.50 -0.11 -0.55 8.37 8.32 1xpqB1 LEU 394 HA 0.25 0.03 0.32 -0.75 4.35 4.20 1xpqB1 LEU 394 HB2 0.16 0.05 0.02 -0.04 1.64 1.83 1xpqB1 LEU 394 HB3 0.30 -0.05 -0.08 -0.04 1.64 1.77 1xpqB1 LEU 394 HG 0.08 0.22 0.01 -0.04 1.64 1.91 1xpqB1 LEU 394 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1xpqB1 LEU 394 HD23 0.19 -0.00 -0.07 -0.04 0.89 0.96 1xpqB1 PHE 395 H 0.30 0.32 -0.37 -0.55 8.34 8.04 1xpqB1 PHE 395 HA 0.24 -0.04 0.25 -0.75 4.62 4.32 1xpqB1 PHE 395 HB2 0.07 0.03 0.08 -0.04 3.15 3.29 1xpqB1 PHE 395 HB3 0.07 0.14 0.03 -0.04 3.06 3.26 1xpqB1 PHE 395 HD2 0.07 0.01 -0.12 -0.04 7.28 7.20 1xpqB1 PHE 395 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 1xpqB1 PHE 395 HZ 0.05 0.23 -0.04 -0.04 7.32 7.51 1xpqB1 SER 396 H 0.16 0.35 -0.62 -0.55 8.46 7.81 1xpqB1 SER 396 HA -0.02 0.03 0.53 -0.75 4.49 4.28 1xpqB1 SER 396 HB2 0.08 0.09 0.21 -0.04 3.95 4.29 1xpqB1 SER 396 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 1xpqB1 PHE 397 H 0.14 0.58 0.08 -0.55 8.34 8.58 1xpqB1 PHE 397 HA -0.18 0.01 0.44 -0.75 4.62 4.14 1xpqB1 PHE 397 HB2 -0.18 0.00 0.08 -0.04 3.15 3.01 1xpqB1 PHE 397 HB3 -0.32 0.10 0.14 -0.04 3.06 2.93 1xpqB1 PHE 397 HD2 -1.28 0.04 -0.09 -0.04 7.28 5.92 1xpqB1 PHE 397 HE2 -0.42 -0.01 -0.23 -0.04 7.38 6.68 1xpqB1 PHE 397 HZ -0.15 0.06 -0.17 -0.04 7.32 7.02 1xpqB1 PHE 398 H 0.08 0.59 -0.09 -0.55 8.34 8.37 1xpqB1 PHE 398 HA -0.38 0.10 0.82 -0.75 4.62 4.41 1xpqB1 PHE 398 HB2 0.21 0.08 -0.06 -0.04 3.15 3.34 1xpqB1 PHE 398 HB3 -0.04 -0.09 0.02 -0.04 3.06 2.90 1xpqB1 PHE 398 HD2 0.16 0.04 -0.06 -0.04 7.28 7.39 1xpqB1 PHE 398 HE2 0.21 0.01 -0.08 -0.04 7.38 7.49 1xpqB1 PHE 398 HZ 0.25 0.01 -0.10 -0.04 7.32 7.44 1xpqB1 GLN 399 H -0.28 0.39 -0.36 -0.55 8.47 7.67 1xpqB1 GLN 399 HA -0.35 -0.07 0.34 -0.75 4.36 3.53 1xpqB1 GLN 399 HB2 -1.09 0.24 0.21 -0.04 2.15 1.47 1xpqB1 GLN 399 HB3 -0.32 0.17 0.17 -0.04 2.02 2.00 1xpqB1 GLN 399 HG2 -0.11 -0.03 -0.21 -0.04 2.40 2.00 1xpqB1 GLN 399 HG3 -0.17 -0.14 0.02 -0.04 2.39 2.06 1xpqB1 GLN 399 HE21 0.32 -0.01 0.02 -0.04 6.97 7.26 1xpqB1 GLN 399 HE22 0.19 -0.03 0.03 -0.04 7.69 7.84 1xpqB1 PRO 400 HA 0.04 0.07 0.41 -0.51 4.44 4.46 1xpqB1 PRO 400 HB2 -0.26 -0.07 0.06 -0.04 2.28 1.97 1xpqB1 PRO 400 HB3 0.36 0.03 0.05 -0.04 2.02 2.43 1xpqB1 PRO 400 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1xpqB1 PRO 400 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1xpqB1 PRO 400 HD2 -0.31 0.17 -0.36 -0.04 3.68 3.13 1xpqB1 PRO 400 HD3 -0.19 0.34 0.02 -0.04 3.65 3.78 1xpqB1 VAL 401 H -0.48 0.23 -0.13 -0.55 8.24 7.32 1xpqB1 VAL 401 HA -0.38 0.04 0.46 -0.75 4.13 3.49 1xpqB1 VAL 401 HB -0.65 -0.04 0.02 -0.04 2.12 1.41 1xpqB1 VAL 401 HG13 -1.77 0.02 -0.03 -0.04 0.97 -0.85 1xpqB1 VAL 401 HG23 -0.22 0.04 0.01 -0.04 0.95 0.74 1xpqB1 LEU 402 H -0.23 0.62 -0.14 -0.55 8.37 8.07 1xpqB1 LEU 402 HA -0.32 -0.02 0.28 -0.75 4.35 3.53 1xpqB1 LEU 402 HB2 -0.11 0.13 0.08 -0.04 1.64 1.70 1xpqB1 LEU 402 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.51 1xpqB1 LEU 402 HG -0.17 0.24 -0.21 -0.04 1.64 1.46 1xpqB1 LEU 402 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1xpqB1 LEU 402 HD23 -0.71 -0.03 -0.09 -0.04 0.89 0.02 1xpqB1 ASN 403 H -0.08 0.61 -0.29 -0.55 8.53 8.24 1xpqB1 ASN 403 HA -0.01 -0.01 0.52 -0.75 4.76 4.51 1xpqB1 ASN 403 HB2 0.02 0.18 0.14 -0.04 2.88 3.18 1xpqB1 ASN 403 HB3 0.03 -0.05 0.03 -0.04 2.79 2.75 1xpqB1 ASN 403 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1xpqB1 ASN 403 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 1xpqB1 LYS 404 H 0.01 0.43 -0.08 -0.55 8.42 8.23 1xpqB1 LYS 404 HA 0.04 0.04 0.38 -0.75 4.32 4.04 1xpqB1 LYS 404 HB2 0.39 0.12 0.13 -0.04 1.87 2.47 1xpqB1 LYS 404 HB3 0.20 0.00 0.04 -0.04 1.79 1.99 1xpqB1 LYS 404 HG2 0.31 -0.07 -0.10 -0.04 1.46 1.57 1xpqB1 LYS 404 HG3 0.14 -0.07 -0.15 -0.04 1.46 1.35 1xpqB1 LYS 404 HD2 0.04 -0.05 0.08 -0.04 1.69 1.72 1xpqB1 LYS 404 HD3 0.07 0.02 0.03 -0.04 1.68 1.75 1xpqB1 LYS 404 HE2 -0.07 0.28 0.06 -0.04 2.99 3.21 1xpqB1 LYS 404 HE3 -0.00 -0.13 -0.03 -0.04 2.99 2.78 1xpqB1 ILE 405 H -0.21 0.71 -0.21 -0.55 8.25 8.00 1xpqB1 ILE 405 HA -0.23 0.00 0.34 -0.75 4.18 3.54 1xpqB1 ILE 405 HB -0.44 0.11 0.05 -0.04 1.89 1.56 1xpqB1 ILE 405 HG12 -0.62 -0.05 -0.09 -0.04 1.49 0.68 1xpqB1 ILE 405 HG13 -0.54 0.10 -0.04 -0.04 1.21 0.69 1xpqB1 ILE 405 HG23 -0.65 -0.01 -0.22 -0.04 0.93 0.01 1xpqB1 ILE 405 HD13 -1.76 -0.03 -0.17 -0.04 0.88 -1.12 1xpqB1 MET 406 H -0.15 0.41 -0.27 -0.55 8.47 7.91 1xpqB1 MET 406 HA -0.11 0.00 0.24 -0.75 4.52 3.90 1xpqB1 MET 406 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.15 1xpqB1 MET 406 HB3 -0.00 -0.05 -0.24 -0.04 2.03 1.69 1xpqB1 MET 406 HG2 -0.12 0.31 0.09 -0.04 2.63 2.86 1xpqB1 MET 406 HG3 -0.04 0.02 -0.06 -0.04 2.56 2.44 1xpqB1 MET 406 HE3 -1.14 -0.01 -0.09 -0.04 2.10 0.82 1xpqB1 LYS 407 H -0.03 0.59 -0.24 -0.55 8.42 8.20 1xpqB1 LYS 407 HA 0.01 0.24 0.34 -0.75 4.32 4.16 1xpqB1 LYS 407 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 1xpqB1 LYS 407 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 1xpqB1 LYS 407 HG2 0.00 -0.01 -0.14 -0.04 1.46 1.27 1xpqB1 LYS 407 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 1xpqB1 LYS 407 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1xpqB1 LYS 407 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xpqB1 LYS 407 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1xpqB1 LYS 407 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1xpqB1 CYS 408 H -0.03 0.50 -0.14 -0.55 8.50 8.28 1xpqB1 CYS 408 HA -0.01 0.03 0.49 -0.75 4.58 4.34 1xpqB1 CYS 408 HB2 -0.05 0.09 0.07 -0.04 2.97 3.03 1xpqB1 CYS 408 HB3 -0.02 -0.09 0.04 -0.04 2.97 2.86 1xpqB1 LEU 409 H -0.04 0.54 -0.31 -0.55 8.37 8.01 1xpqB1 LEU 409 HA 0.03 0.03 0.58 -0.75 4.35 4.23 1xpqB1 LEU 409 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 1xpqB1 LEU 409 HB3 0.14 -0.10 0.18 -0.04 1.64 1.81 1xpqB1 LEU 409 HG -0.12 0.06 -0.04 -0.04 1.64 1.50 1xpqB1 LEU 409 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.52 1xpqB1 LEU 409 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1xpqB1 ASP 410 H 0.02 0.37 -0.80 -0.55 8.40 7.44 1xpqB1 ASP 410 HA 0.03 0.11 0.36 -0.75 4.63 4.37 1xpqB1 ASP 410 HB2 0.05 -0.02 -0.42 -0.04 2.71 2.28 1xpqB1 ASP 410 HB3 0.04 -0.03 0.33 -0.04 2.70 3.01 1xpqB1 SER 411 H 0.05 0.66 -0.00 -0.55 8.46 8.62 1xpqB1 SER 411 HA 0.07 0.29 0.93 -0.75 4.49 5.02 1xpqB1 SER 411 HB2 0.19 -0.02 -0.05 -0.04 3.95 4.04 1xpqB1 SER 411 HB3 0.08 -0.14 -0.03 -0.04 3.93 3.80 1xpqB1 GLU 412 H 0.06 0.27 0.17 -0.55 8.60 8.56 1xpqB1 GLU 412 HA 0.03 0.12 0.77 -0.75 4.29 4.46 1xpqB1 GLU 412 HB2 0.05 0.02 -0.00 -0.04 2.09 2.11 1xpqB1 GLU 412 HB3 0.04 -0.05 0.06 -0.04 1.99 1.99 1xpqB1 GLU 412 HG2 0.03 0.00 -0.10 -0.04 2.34 2.23 1xpqB1 GLU 412 HG3 0.04 -0.00 -0.88 -0.04 2.34 1.45 1xpqB1 ASP 413 H 0.04 0.10 0.11 -0.55 8.40 8.11 1xpqB1 ASP 413 HA 0.06 -0.06 0.37 -0.75 4.63 4.24 1xpqB1 ASP 413 HB2 0.06 -0.01 0.08 -0.04 2.71 2.79 1xpqB1 ASP 413 HB3 0.08 0.07 -0.06 -0.04 2.70 2.75 1xpqB1 VAL 414 H 0.12 0.03 0.11 -0.55 8.24 7.94 1xpqB1 VAL 414 HA 0.20 0.21 0.61 -0.75 4.13 4.39 1xpqB1 VAL 414 HB 0.26 -0.05 0.06 -0.04 2.12 2.34 1xpqB1 VAL 414 HG13 0.41 -0.02 -0.27 -0.04 0.97 1.04 1xpqB1 VAL 414 HG23 0.23 -0.01 -0.08 -0.04 0.95 1.05 1xpqB1 ILE 415 H 0.15 0.75 0.37 -0.55 8.25 8.98 1xpqB1 ILE 415 HA 0.06 0.10 0.61 -0.75 4.18 4.20 1xpqB1 ILE 415 HB 0.05 0.03 0.16 -0.04 1.89 2.09 1xpqB1 ILE 415 HG12 0.05 0.00 -0.03 -0.04 1.49 1.47 1xpqB1 ILE 415 HG13 0.07 0.16 -0.03 -0.04 1.21 1.37 1xpqB1 ILE 415 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1xpqB1 ILE 415 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 1xpqB1 ASP 416 H -0.12 0.19 0.13 -0.55 8.40 8.05 1xpqB1 ASP 416 HA -0.49 0.11 0.73 -0.75 4.63 4.23 1xpqB1 ASP 416 HB2 -1.16 0.04 0.07 -0.04 2.71 1.63 1xpqB1 ASP 416 HB3 -0.30 0.02 0.24 -0.04 2.70 2.62 1xpqB1 GLY 417 H -0.18 0.53 0.11 -0.55 8.43 8.35 1xpqB1 GLY 417 HA2 -0.10 0.23 0.78 -0.51 4.01 4.40 1xpqB1 GLY 417 HA3 -0.10 -0.07 0.27 -0.51 4.01 3.60 1xpqB1 MET 418 H -0.17 0.14 -0.35 -0.55 8.47 7.54 1xpqB1 MET 418 HA -0.13 0.29 0.61 -0.75 4.52 4.53 1xpqB1 MET 418 HB2 -0.11 -0.01 -0.07 -0.04 2.15 1.92 1xpqB1 MET 418 HB3 -0.09 -0.00 0.07 -0.04 2.03 1.96 1xpqB1 MET 418 HG2 -0.17 -0.06 -0.60 -0.04 2.63 1.76 1xpqB1 MET 418 HG3 -0.23 -0.03 -0.21 -0.04 2.56 2.05 1xpqB1 MET 418 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94 1xpqB1 ARG 419 H -0.08 0.20 -0.44 -0.55 8.46 7.58 1xpqB1 ARG 419 HA -0.03 0.12 0.61 -0.75 4.34 4.29 1xpqB1 ARG 419 HB2 -0.04 -0.01 0.03 -0.04 1.90 1.84 1xpqB1 ARG 419 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 1xpqB1 ARG 419 HG2 -0.03 0.04 0.03 -0.04 1.67 1.68 1xpqB1 ARG 419 HG3 -0.05 -0.03 -0.67 -0.04 1.67 0.88 1xpqB1 ARG 419 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xpqB1 ARG 419 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.06 1xpqB1 PRO 420 HA -0.01 -0.04 0.31 -0.51 4.44 4.19 1xpqB1 PRO 420 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 1xpqB1 PRO 420 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 1xpqB1 PRO 420 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 1xpqB1 PRO 420 HG3 0.00 0.04 0.11 -0.04 2.03 2.13 1xpqB1 PRO 420 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1xpqB1 PRO 420 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 1xpqB1 ILE 421 H -0.00 -0.01 0.18 -0.55 8.25 7.87 1xpqB1 ILE 421 HA -0.00 0.03 0.29 -0.75 4.18 3.74 1xpqB1 ILE 421 HB -0.01 0.23 0.54 -0.04 1.89 2.61 1xpqB1 ILE 421 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.31 1xpqB1 ILE 421 HG13 -0.01 -0.08 -0.85 -0.04 1.21 0.24 1xpqB1 ILE 421 HG23 -0.01 -0.03 0.09 -0.04 0.93 0.95 1xpqB1 ILE 421 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1xpqB1 GLU 422 H -0.00 -0.02 0.12 -0.55 8.60 8.16 1xpqB1 GLU 422 HA -0.01 0.02 0.42 -0.75 4.29 3.97 1xpqB1 GLU 422 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 1xpqB1 GLU 422 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1xpqB1 GLU 422 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1xpqB1 GLU 422 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 1xpqB1 ASN 423 H 0.00 0.07 0.23 -0.55 8.53 8.28 1xpqB1 ASN 423 HA 0.00 0.18 0.45 -0.75 4.76 4.65 1xpqB1 ASN 423 HB2 0.01 -0.20 0.16 -0.04 2.88 2.81 1xpqB1 ASN 423 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1xpqB1 ASN 423 HD21 -0.00 0.07 0.04 -0.04 7.03 7.10 1xpqB1 ASN 423 HD22 0.00 -0.11 0.07 -0.04 7.74 7.66 1xpqB1 ILE 424 H 0.01 -0.05 0.01 -0.55 8.25 7.68 1xpqB1 ILE 424 HA 0.01 -0.03 0.24 -0.75 4.18 3.65 1xpqB1 ILE 424 HB 0.01 0.23 0.44 -0.04 1.89 2.52 1xpqB1 ILE 424 HG12 0.01 -0.06 -0.12 -0.04 1.49 1.28 1xpqB1 ILE 424 HG13 0.01 -0.14 -0.97 -0.04 1.21 0.07 1xpqB1 ILE 424 HG23 0.01 -0.01 0.11 -0.04 0.93 0.99 1xpqB1 ILE 424 HD13 0.00 0.03 -0.02 -0.04 0.88 0.86 1xpqB1 ALA 425 H 0.01 -0.07 -0.01 -0.55 8.40 7.78 1xpqB1 ALA 425 HA 0.01 0.31 0.85 -0.75 4.34 4.76 1xpqB1 ALA 425 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1xpqB1 ASN 426 H 0.02 -0.12 -0.01 -0.55 8.53 7.87 1xpqB1 ASN 426 HA 0.03 0.15 0.51 -0.75 4.76 4.69 1xpqB1 ASN 426 HB2 0.03 -0.25 0.25 -0.04 2.88 2.87 1xpqB1 ASN 426 HB3 0.04 0.27 0.19 -0.04 2.79 3.25 1xpqB1 ASN 426 HD21 0.01 -0.06 0.07 -0.04 7.03 7.02 1xpqB1 ASN 426 HD22 0.02 0.06 0.07 -0.04 7.74 7.85 1xpqB1 ALA 427 H 0.02 0.11 0.05 -0.55 8.40 8.03 1xpqB1 ALA 427 HA 0.01 0.02 0.26 -0.75 4.34 3.87 1xpqB1 ALA 427 HB3 0.00 0.08 -0.12 -0.04 1.41 1.33 1xpqB1 ASN 428 H 0.02 -0.46 -1.14 -0.55 8.53 6.41 1xpqB1 ASN 428 HA 0.01 0.14 0.54 -0.75 4.76 4.69 1xpqB1 ASN 428 HB2 0.02 0.04 -0.03 -0.04 2.88 2.87 1xpqB1 ASN 428 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 1xpqB1 ASN 428 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.85 1xpqB1 ASN 428 HD22 0.01 0.09 -0.07 -0.04 7.74 7.72 1xpqB1 LYS 429 H 0.04 -0.24 -0.07 -0.55 8.42 7.59 1xpqB1 LYS 429 HA 0.07 0.25 0.71 -0.75 4.32 4.59 1xpqB1 LYS 429 HB2 0.05 -0.21 0.11 -0.04 1.87 1.79 1xpqB1 LYS 429 HB3 0.07 0.20 0.01 -0.04 1.79 2.03 1xpqB1 LYS 429 HG2 0.04 0.07 -0.05 -0.04 1.46 1.47 1xpqB1 LYS 429 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1xpqB1 LYS 429 HD2 0.03 -0.11 -0.05 -0.04 1.69 1.52 1xpqB1 LYS 429 HD3 0.05 0.05 -0.04 -0.04 1.68 1.69 1xpqB1 LYS 429 HE2 0.03 0.01 -0.04 -0.04 2.99 2.96 1xpqB1 LYS 429 HE3 0.03 0.08 -0.03 -0.04 2.99 3.03 1xpqB1 PRO 430 HA 0.20 0.03 0.38 -0.51 4.44 4.54 1xpqB1 PRO 430 HB2 0.16 -0.04 -0.05 -0.04 2.28 2.30 1xpqB1 PRO 430 HB3 0.18 0.02 0.03 -0.04 2.02 2.21 1xpqB1 PRO 430 HG2 0.17 -0.13 0.08 -0.04 2.03 2.11 1xpqB1 PRO 430 HG3 0.06 0.04 0.02 -0.04 2.03 2.10 1xpqB1 PRO 430 HD2 0.10 0.30 0.23 -0.04 3.68 4.26 1xpqB1 PRO 430 HD3 0.11 0.14 0.25 -0.04 3.65 4.11 1xpqB1 VAL 431 H 0.24 0.11 0.19 -0.55 8.24 8.23 1xpqB1 VAL 431 HA 0.09 0.22 1.10 -0.75 4.13 4.79 1xpqB1 VAL 431 HB 0.04 -0.11 0.23 -0.04 2.12 2.24 1xpqB1 VAL 431 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 1xpqB1 VAL 431 HG23 0.05 0.04 -0.01 -0.04 0.95 0.98 1xpqB1 LEU 432 H -0.02 0.71 0.25 -0.55 8.37 8.76 1xpqB1 LEU 432 HA -0.60 0.05 0.47 -0.75 4.35 3.51 1xpqB1 LEU 432 HB2 -0.35 -0.01 -0.02 -0.04 1.64 1.22 1xpqB1 LEU 432 HB3 -0.23 0.04 0.12 -0.04 1.64 1.53 1xpqB1 LEU 432 HG -0.21 -0.03 -0.31 -0.04 1.64 1.04 1xpqB1 LEU 432 HD13 -0.53 0.05 -0.03 -0.04 0.93 0.38 1xpqB1 LEU 432 HD23 0.17 0.00 -0.12 -0.04 0.89 0.90 1xpqB1 ARG 433 H -0.35 0.73 0.47 -0.55 8.46 8.75 1xpqB1 ARG 433 HA -0.24 0.34 0.75 -0.75 4.34 4.44 1xpqB1 ARG 433 HB2 -0.79 0.03 -0.02 -0.04 1.90 1.09 1xpqB1 ARG 433 HB3 -0.63 -0.03 0.07 -0.04 1.80 1.17 1xpqB1 ARG 433 HG2 -0.31 0.07 -0.06 -0.04 1.67 1.32 1xpqB1 ARG 433 HG3 -0.71 -0.04 -0.06 -0.04 1.67 0.81 1xpqB1 ARG 433 HD2 -0.19 0.29 -0.17 -0.04 3.22 3.10 1xpqB1 ARG 433 HD3 -0.13 -0.14 -0.12 -0.04 3.22 2.79 1xpqB1 ASN 434 H -0.24 0.17 0.23 -0.55 8.53 8.14 1xpqB1 ASN 434 HA -0.11 0.09 0.56 -0.75 4.76 4.54 1xpqB1 ASN 434 HB2 -0.05 0.27 -0.21 -0.04 2.88 2.85 1xpqB1 ASN 434 HB3 -0.04 -0.14 -0.04 -0.04 2.79 2.53 1xpqB1 ASN 434 HD21 0.01 0.08 -0.07 -0.04 7.03 7.01 1xpqB1 ASN 434 HD22 0.07 -0.31 -0.02 -0.04 7.74 7.43 1xpqB1 ILE 435 H -0.11 0.25 0.21 -0.55 8.25 8.05 1xpqB1 ILE 435 HA -0.31 0.56 1.22 -0.75 4.18 4.91 1xpqB1 ILE 435 HB -0.09 -0.00 0.14 -0.04 1.89 1.89 1xpqB1 ILE 435 HG12 -0.24 0.03 -0.08 -0.04 1.49 1.16 1xpqB1 ILE 435 HG13 -0.05 -0.09 -0.19 -0.04 1.21 0.83 1xpqB1 ILE 435 HG23 -0.31 -0.02 -0.26 -0.04 0.93 0.30 1xpqB1 ILE 435 HD13 0.16 0.02 -0.12 -0.04 0.88 0.91 1xpqB1 ILE 436 H -0.32 0.35 0.37 -0.55 8.25 8.11 1xpqB1 ILE 436 HA -0.12 0.25 0.99 -0.75 4.18 4.54 1xpqB1 ILE 436 HB -0.20 -0.11 0.04 -0.04 1.89 1.58 1xpqB1 ILE 436 HG12 -0.07 0.10 -0.17 -0.04 1.49 1.32 1xpqB1 ILE 436 HG13 -0.17 -0.01 -0.21 -0.04 1.21 0.79 1xpqB1 ILE 436 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.80 1xpqB1 ILE 436 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.58 1xpqB1 VAL 437 H -0.10 0.26 0.20 -0.55 8.24 8.05 1xpqB1 VAL 437 HA -0.12 0.24 1.09 -0.75 4.13 4.58 1xpqB1 VAL 437 HB -0.06 0.01 0.08 -0.04 2.12 2.11 1xpqB1 VAL 437 HG13 -0.03 0.11 0.06 -0.04 0.97 1.07 1xpqB1 VAL 437 HG23 -0.10 -0.00 -0.21 -0.04 0.95 0.60 1xpqB1 SER 438 H -0.02 0.33 0.29 -0.55 8.46 8.51 1xpqB1 SER 438 HA -0.13 0.12 0.66 -0.75 4.49 4.38 1xpqB1 SER 438 HB2 0.21 -0.15 0.22 -0.04 3.95 4.19 1xpqB1 SER 438 HB3 0.18 0.14 0.22 -0.04 3.93 4.43 1xpqB1 ASN 439 H -0.57 0.04 0.22 -0.55 8.53 7.67 1xpqB1 ASN 439 HA -0.10 0.25 0.82 -0.75 4.76 4.98 1xpqB1 ASN 439 HB2 -0.20 0.12 -0.18 -0.04 2.88 2.57 1xpqB1 ASN 439 HB3 -0.32 -0.02 -0.01 -0.04 2.79 2.40 1xpqB1 ASN 439 HD21 -0.08 0.07 -0.04 -0.04 7.03 6.94 1xpqB1 ASN 439 HD22 -0.14 -0.01 -0.03 -0.04 7.74 7.52 1xpqB1 TRP 440 H -0.38 0.08 0.14 -0.55 7.97 7.26 1xpqB1 TRP 440 HA 0.01 0.02 0.34 -0.75 4.62 4.24 1xpqB1 TRP 440 HB2 -0.03 0.18 0.02 -0.04 3.23 3.36 1xpqB1 TRP 440 HB3 -0.01 -0.04 -0.13 -0.04 3.23 3.01 1xpqB1 TRP 440 HD1 -0.01 0.02 0.15 -0.04 7.22 7.34 1xpqB1 TRP 440 HE1 0.01 0.41 0.08 -0.04 10.20 10.66 1xpqB1 TRP 440 HE3 0.03 -0.06 -0.00 -0.04 7.59 7.52 1xpqB1 TRP 440 HZ2 0.01 -0.05 -0.17 -0.04 7.44 7.19 1xpqB1 TRP 440 HZ3 0.05 -0.01 -0.18 -0.04 7.13 6.94 1xpqB1 TRP 440 HH2 0.02 0.16 -0.07 -0.04 7.19 7.26 1xpqB1 THR 441 H 0.13 0.09 -0.34 -0.55 8.28 7.62 1xpqB1 THR 441 HA 0.09 0.05 0.33 -0.75 4.39 4.10 1xpqB1 THR 441 HB 0.05 0.06 -0.03 -0.04 4.32 4.36 1xpqB1 THR 441 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1xpqB1 ARG 442 H 0.02 0.23 -0.23 -0.55 8.46 7.93 1xpqB1 ARG 442 HA 0.01 0.17 0.65 -0.75 4.34 4.41 1xpqB1 ARG 442 HB2 -0.04 0.02 0.11 -0.04 1.90 1.94 1xpqB1 ARG 442 HB3 -0.03 0.00 0.02 -0.04 1.80 1.76 1xpqB1 ARG 442 HG2 0.01 0.04 -0.08 -0.04 1.67 1.59 1xpqB1 ARG 442 HG3 0.01 -0.15 -0.11 -0.04 1.67 1.38 1xpqB1 ARG 442 HD2 -0.00 -0.01 -0.36 -0.04 3.22 2.81 1xpqB1 ARG 442 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.10 1xpqB1 ASP 443 H -0.03 0.54 0.03 -0.55 8.40 8.39 1xpqB1 ASP 443 HA -0.07 0.12 0.40 -0.75 4.63 4.32 1xpqB1 ASP 443 HB2 -0.13 0.02 -0.03 -0.04 2.71 2.52 1xpqB1 ASP 443 HB3 0.04 -0.05 0.10 -0.04 2.70 2.74 1xpqB1 PRO 444 HA -0.08 0.15 0.32 -0.51 4.44 4.31 1xpqB1 PRO 444 HB2 -0.37 0.14 -0.05 -0.04 2.28 1.95 1xpqB1 PRO 444 HB3 -0.19 0.06 0.12 -0.04 2.02 1.98 1xpqB1 PRO 444 HG2 -1.03 -0.07 -0.03 -0.04 2.03 0.87 1xpqB1 PRO 444 HG3 -0.41 0.05 0.04 -0.04 2.03 1.67 1xpqB1 PRO 444 HD2 -0.17 -0.04 0.21 -0.04 3.68 3.64 1xpqB1 PRO 444 HD3 -0.14 0.27 0.26 -0.04 3.65 4.00 1xpqB1 TYR 445 H -0.09 -0.01 -0.54 -0.55 8.29 7.10 1xpqB1 TYR 445 HA 0.06 0.26 0.61 -0.75 4.56 4.75 1xpqB1 TYR 445 HB2 0.07 -0.05 -0.06 -0.04 3.06 2.99 1xpqB1 TYR 445 HB3 0.08 -0.08 0.09 -0.04 2.98 3.03 1xpqB1 TYR 445 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 1xpqB1 TYR 445 HE2 0.02 0.04 -0.09 -0.04 6.85 6.77 1xpqB1 SER 446 H 0.15 0.47 -0.27 -0.55 8.46 8.26 1xpqB1 SER 446 HA 0.20 0.08 0.85 -0.75 4.49 4.87 1xpqB1 SER 446 HB2 0.40 -0.06 0.01 -0.04 3.95 4.25 1xpqB1 SER 446 HB3 0.58 -0.07 -0.06 -0.04 3.93 4.35 1xpqB1 ARG 447 H 0.14 0.51 0.16 -0.55 8.46 8.72 1xpqB1 ARG 447 HA 0.08 0.19 0.25 -0.75 4.34 4.11 1xpqB1 ARG 447 HB2 0.07 0.05 -0.17 -0.04 1.90 1.81 1xpqB1 ARG 447 HB3 0.08 -0.01 0.14 -0.04 1.80 1.97 1xpqB1 ARG 447 HG2 0.03 0.03 -0.09 -0.04 1.67 1.59 1xpqB1 ARG 447 HG3 0.04 -0.10 -0.33 -0.04 1.67 1.24 1xpqB1 ARG 447 HD2 0.04 -0.13 -0.33 -0.04 3.22 2.75 1xpqB1 ARG 447 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.05 1xpqB1 GLY 448 H 0.14 0.19 -0.42 -0.55 8.43 7.80 1xpqB1 GLY 448 HA2 -0.07 -0.05 0.25 -0.51 4.01 3.64 1xpqB1 GLY 448 HA3 -0.06 0.12 0.69 -0.51 4.01 4.24 1xpqB1 ALA 449 H -0.07 0.11 -0.14 -0.55 8.40 7.75 1xpqB1 ALA 449 HA -0.32 -0.03 0.38 -0.75 4.34 3.61 1xpqB1 ALA 449 HB3 -0.42 0.07 0.11 -0.04 1.41 1.12 1xpqB1 TYR 450 H -0.51 0.28 0.22 -0.55 8.29 7.73 1xpqB1 TYR 450 HA -0.01 0.06 0.76 -0.75 4.56 4.63 1xpqB1 TYR 450 HB2 0.04 -0.04 0.27 -0.04 3.06 3.29 1xpqB1 TYR 450 HB3 -0.04 0.05 0.08 -0.04 2.98 3.03 1xpqB1 TYR 450 HD2 0.01 0.11 -0.23 -0.04 7.15 7.00 1xpqB1 TYR 450 HE2 0.09 0.01 -0.01 -0.04 6.85 6.90 1xpqB1 SER 451 H 0.27 0.08 0.20 -0.55 8.46 8.46 1xpqB1 SER 451 HA 0.27 -0.14 0.58 -0.75 4.49 4.45 1xpqB1 SER 451 HB2 0.31 -0.10 0.17 -0.04 3.95 4.29 1xpqB1 SER 451 HB3 0.23 0.07 0.13 -0.04 3.93 4.33 1xpqB1 ALA 452 H 0.16 0.11 0.14 -0.55 8.40 8.26 1xpqB1 ALA 452 HA 0.25 0.14 0.64 -0.75 4.34 4.62 1xpqB1 ALA 452 HB3 0.24 0.05 -0.25 -0.04 1.41 1.41 1xpqB1 CYS 453 H 0.12 0.14 0.13 -0.55 8.50 8.34 1xpqB1 CYS 453 HA -0.17 0.34 1.16 -0.75 4.58 5.15 1xpqB1 CYS 453 HB2 -0.03 0.29 0.12 -0.04 2.97 3.31 1xpqB1 CYS 453 HB3 -0.09 -0.01 0.15 -0.04 2.97 2.98 1xpqB1 PHE 454 H -0.17 0.20 0.10 -0.55 8.34 7.92 1xpqB1 PHE 454 HA 0.05 0.24 0.70 -0.75 4.62 4.86 1xpqB1 PHE 454 HB2 0.03 -0.01 -0.03 -0.04 3.15 3.10 1xpqB1 PHE 454 HB3 0.05 0.02 0.12 -0.04 3.06 3.20 1xpqB1 PHE 454 HD2 0.06 -0.04 -0.25 -0.04 7.28 7.00 1xpqB1 PHE 454 HE2 0.12 0.01 -0.04 -0.04 7.38 7.43 1xpqB1 PHE 454 HZ 0.16 -0.04 0.05 -0.04 7.32 7.45 1xpqB1 PRO 455 HA 0.06 0.10 0.31 -0.51 4.44 4.39 1xpqB1 PRO 455 HB2 0.07 0.19 -0.19 -0.04 2.28 2.31 1xpqB1 PRO 455 HB3 0.09 -0.09 -0.32 -0.04 2.02 1.66 1xpqB1 PRO 455 HG2 0.09 0.10 -0.03 -0.04 2.03 2.15 1xpqB1 PRO 455 HG3 0.09 -0.05 -0.18 -0.04 2.03 1.85 1xpqB1 PRO 455 HD2 0.17 0.18 0.03 -0.04 3.68 4.02 1xpqB1 PRO 455 HD3 0.14 0.08 -0.48 -0.04 3.65 3.35 1xpqB1 VAL 460 HA -0.03 0.05 0.17 -0.75 4.13 3.56 1xpqB1 VAL 460 HB -0.06 -0.14 0.14 -0.04 2.12 2.02 1xpqB1 VAL 460 HG13 -0.04 0.02 0.12 -0.04 0.97 1.02 1xpqB1 VAL 460 HG23 -0.07 0.07 0.34 -0.04 0.95 1.26 1xpqB1 ASP 461 H -0.04 0.20 0.11 -0.55 8.40 8.12 1xpqB1 ASP 461 HA -0.04 0.11 0.52 -0.75 4.63 4.47 1xpqB1 ASP 461 HB2 -0.06 -0.00 0.05 -0.04 2.71 2.66 1xpqB1 ASP 461 HB3 -0.06 0.06 0.02 -0.04 2.70 2.68 1xpqB1 MET 462 H -0.03 0.11 -0.14 -0.55 8.47 7.86 1xpqB1 MET 462 HA -0.07 0.10 0.38 -0.75 4.52 4.16 1xpqB1 MET 462 HB2 0.11 0.09 0.01 -0.04 2.15 2.32 1xpqB1 MET 462 HB3 0.08 -0.00 0.03 -0.04 2.03 2.10 1xpqB1 MET 462 HG2 0.58 -0.08 -0.07 -0.04 2.63 3.02 1xpqB1 MET 462 HG3 0.16 0.19 -0.21 -0.04 2.56 2.66 1xpqB1 MET 462 HE3 -0.06 0.01 -0.25 -0.04 2.10 1.75 1xpqB1 VAL 463 H 0.00 0.21 -0.32 -0.55 8.24 7.57 1xpqB1 VAL 463 HA -0.02 0.02 0.13 -0.75 4.13 3.51 1xpqB1 VAL 463 HB -0.01 0.13 -0.01 -0.04 2.12 2.18 1xpqB1 VAL 463 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.57 1xpqB1 VAL 463 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 1xpqB1 VAL 464 H -0.03 0.23 -0.32 -0.55 8.24 7.58 1xpqB1 VAL 464 HA -0.02 -0.02 0.27 -0.75 4.13 3.62 1xpqB1 VAL 464 HB -0.04 0.14 0.14 -0.04 2.12 2.33 1xpqB1 VAL 464 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 1xpqB1 VAL 464 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1xpqB1 ALA 465 H -0.06 0.73 -0.11 -0.55 8.40 8.41 1xpqB1 ALA 465 HA -0.06 -0.00 0.29 -0.75 4.34 3.81 1xpqB1 ALA 465 HB3 -0.14 -0.02 0.03 -0.04 1.41 1.24 1xpqB1 MET 466 H -0.10 0.81 0.00 -0.55 8.47 8.63 1xpqB1 MET 466 HA -0.19 -0.05 0.31 -0.75 4.52 3.85 1xpqB1 MET 466 HB2 -0.08 0.08 0.10 -0.04 2.15 2.21 1xpqB1 MET 466 HB3 -0.08 -0.08 -0.10 -0.04 2.03 1.72 1xpqB1 MET 466 HG2 -0.16 0.07 -0.02 -0.04 2.63 2.49 1xpqB1 MET 466 HG3 -0.08 -0.07 -0.21 -0.04 2.56 2.16 1xpqB1 MET 466 HE3 -0.61 0.00 -0.14 -0.04 2.10 1.32 1xpqB1 SER 467 H -0.02 0.83 -0.05 -0.55 8.46 8.67 1xpqB1 SER 467 HA 0.02 -0.01 0.41 -0.75 4.49 4.15 1xpqB1 SER 467 HB2 -0.00 0.08 0.10 -0.04 3.95 4.08 1xpqB1 SER 467 HB3 0.00 -0.11 0.04 -0.04 3.93 3.81 1xpqB1 ASN 468 H 0.01 0.41 -0.19 -0.55 8.53 8.21 1xpqB1 ASN 468 HA 0.03 0.08 0.74 -0.75 4.76 4.85 1xpqB1 ASN 468 HB2 0.01 0.09 0.09 -0.04 2.88 3.02 1xpqB1 ASN 468 HB3 0.01 -0.03 0.15 -0.04 2.79 2.89 1xpqB1 ASN 468 HD21 -0.00 -0.11 -0.02 -0.04 7.03 6.86 1xpqB1 ASN 468 HD22 -0.01 0.16 0.03 -0.04 7.74 7.89 1xpqB1 GLY 469 H 0.11 0.37 -0.41 -0.55 8.43 7.96 1xpqB1 GLY 469 HA2 0.37 -0.07 0.40 -0.51 4.01 4.20 1xpqB1 GLY 469 HA3 0.11 0.07 0.35 -0.51 4.01 4.03 1xpqB1 GLN 470 H 0.21 0.29 0.23 -0.55 8.47 8.67 1xpqB1 GLN 470 HA 0.07 -0.06 0.45 -0.75 4.36 4.06 1xpqB1 GLN 470 HB2 0.14 -0.03 0.13 -0.04 2.15 2.34 1xpqB1 GLN 470 HB3 0.02 -0.06 0.25 -0.04 2.02 2.20 1xpqB1 GLN 470 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 1xpqB1 GLN 470 HG3 0.02 0.01 -0.26 -0.04 2.39 2.13 1xpqB1 GLN 470 HE21 -0.07 0.02 -0.50 -0.04 6.97 6.37 1xpqB1 GLN 470 HE22 -0.00 0.08 -0.22 -0.04 7.69 7.51 1xpqB1 ASP 471 H 0.01 0.05 0.05 -0.55 8.40 7.97 1xpqB1 ASP 471 HA 0.01 0.24 0.68 -0.75 4.63 4.80 1xpqB1 ASP 471 HB2 -0.01 -0.18 0.26 -0.04 2.71 2.73 1xpqB1 ASP 471 HB3 0.00 0.13 0.07 -0.04 2.70 2.86 1xpqB1 SER 472 H -0.01 0.14 0.13 -0.55 8.46 8.18 1xpqB1 SER 472 HA 0.03 0.31 0.75 -0.75 4.49 4.83 1xpqB1 SER 472 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 1xpqB1 SER 472 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 1xpqB1 ARG 473 H -0.04 -0.17 -0.15 -0.55 8.46 7.54 1xpqB1 ARG 473 HA -0.24 0.30 0.94 -0.75 4.34 4.59 1xpqB1 ARG 473 HB2 -0.11 -0.11 0.01 -0.04 1.90 1.65 1xpqB1 ARG 473 HB3 -0.23 0.09 -0.01 -0.04 1.80 1.61 1xpqB1 ARG 473 HG2 -0.15 -0.17 -0.15 -0.04 1.67 1.16 1xpqB1 ARG 473 HG3 -0.20 0.02 -0.11 -0.04 1.67 1.35 1xpqB1 ARG 473 HD2 -0.89 0.43 0.18 -0.04 3.22 2.90 1xpqB1 ARG 473 HD3 -0.53 0.11 -0.17 -0.04 3.22 2.58 1xpqB1 ILE 474 H -0.04 -0.12 -0.04 -0.55 8.25 7.50 1xpqB1 ILE 474 HA -0.10 0.19 0.80 -0.75 4.18 4.32 1xpqB1 ILE 474 HB -0.04 -0.19 0.24 -0.04 1.89 1.87 1xpqB1 ILE 474 HG12 -0.02 -0.09 -0.02 -0.04 1.49 1.32 1xpqB1 ILE 474 HG13 0.06 0.06 -0.06 -0.04 1.21 1.23 1xpqB1 ILE 474 HG23 -0.15 0.02 -0.06 -0.04 0.93 0.71 1xpqB1 ILE 474 HD13 -0.01 0.03 -0.24 -0.04 0.88 0.62 1xpqB1 ARG 475 H -0.15 0.73 0.37 -0.55 8.46 8.86 1xpqB1 ARG 475 HA -0.09 0.19 0.88 -0.75 4.34 4.57 1xpqB1 ARG 475 HB2 -0.06 -0.09 0.01 -0.04 1.90 1.72 1xpqB1 ARG 475 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 1xpqB1 ARG 475 HG2 0.05 0.05 -0.21 -0.04 1.67 1.52 1xpqB1 ARG 475 HG3 0.02 0.02 -0.09 -0.04 1.67 1.59 1xpqB1 ARG 475 HD2 0.01 -0.06 -0.80 -0.04 3.22 2.33 1xpqB1 ARG 475 HD3 0.08 0.08 -0.42 -0.04 3.22 2.92 1xpqB1 PHE 476 H 0.09 0.35 0.23 -0.55 8.34 8.46 1xpqB1 PHE 476 HA 0.03 0.30 0.92 -0.75 4.62 5.11 1xpqB1 PHE 476 HB2 -0.02 0.12 0.05 -0.04 3.15 3.25 1xpqB1 PHE 476 HB3 0.00 -0.03 -0.00 -0.04 3.06 2.98 1xpqB1 PHE 476 HD2 0.04 0.09 0.01 -0.04 7.28 7.38 1xpqB1 PHE 476 HE2 0.03 -0.07 -0.03 -0.04 7.38 7.26 1xpqB1 PHE 476 HZ -0.29 -0.03 -0.05 -0.04 7.32 6.91 1xpqB1 ALA 477 H 0.16 0.63 0.27 -0.55 8.40 8.92 1xpqB1 ALA 477 HA 0.00 0.19 0.61 -0.75 4.34 4.39 1xpqB1 ALA 477 HB3 0.02 -0.01 -0.23 -0.04 1.41 1.15 1xpqB1 GLY 478 H -0.02 0.21 0.12 -0.55 8.43 8.18 1xpqB1 GLY 478 HA2 0.09 -0.07 0.37 -0.51 4.01 3.88 1xpqB1 GLY 478 HA3 0.05 0.30 0.69 -0.51 4.01 4.53 1xpqB1 GLU 479 H 0.15 0.19 0.18 -0.55 8.60 8.57 1xpqB1 GLU 479 HA -0.00 0.16 0.38 -0.75 4.29 4.07 1xpqB1 GLU 479 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 1xpqB1 GLU 479 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 1xpqB1 GLU 479 HG2 0.08 0.19 0.08 -0.04 2.34 2.64 1xpqB1 GLU 479 HG3 0.14 -0.06 0.19 -0.04 2.34 2.57 1xpqB1 HIS 480 H 0.02 0.09 -0.48 -0.55 8.41 7.50 1xpqB1 HIS 480 HA 0.10 0.16 0.71 -0.75 4.63 4.84 1xpqB1 HIS 480 HB2 0.08 0.10 0.10 -0.04 3.26 3.51 1xpqB1 HIS 480 HB3 0.07 -0.15 0.09 -0.04 3.20 3.17 1xpqB1 HIS 480 HD2 -0.09 0.08 -0.20 -0.04 6.97 6.71 1xpqB1 HIS 480 HE1 0.07 0.22 -0.03 -0.04 7.75 7.97 1xpqB1 THR 481 H -0.22 0.32 -0.42 -0.55 8.28 7.40 1xpqB1 THR 481 HA -0.12 0.26 0.83 -0.75 4.39 4.62 1xpqB1 THR 481 HB -0.09 0.12 -0.08 -0.04 4.32 4.23 1xpqB1 THR 481 HG23 -0.54 -0.05 -0.49 -0.04 1.22 0.10 1xpqB1 ILE 482 H -0.03 0.20 -0.27 -0.55 8.25 7.60 1xpqB1 ILE 482 HA -0.01 0.15 0.65 -0.75 4.18 4.22 1xpqB1 ILE 482 HB -0.02 0.11 -0.36 -0.04 1.89 1.58 1xpqB1 ILE 482 HG12 0.01 -0.10 -0.17 -0.04 1.49 1.20 1xpqB1 ILE 482 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1xpqB1 ILE 482 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.59 1xpqB1 ILE 482 HD13 0.04 0.01 -0.11 -0.04 0.88 0.79 1xpqB1 MET 483 H -0.00 0.16 0.08 -0.55 8.47 8.16 1xpqB1 MET 483 HA -0.01 0.12 0.46 -0.75 4.52 4.33 1xpqB1 MET 483 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 1xpqB1 MET 483 HB3 0.01 -0.10 0.18 -0.04 2.03 2.08 1xpqB1 MET 483 HG2 -0.01 -0.05 -0.22 -0.04 2.63 2.31 1xpqB1 MET 483 HG3 -0.01 0.05 0.01 -0.04 2.56 2.57 1xpqB1 MET 483 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1xpqB1 ASP 484 H 0.02 0.11 0.06 -0.55 8.40 8.04 1xpqB1 ASP 484 HA 0.04 0.02 0.43 -0.75 4.63 4.37 1xpqB1 ASP 484 HB2 0.07 0.05 0.11 -0.04 2.71 2.90 1xpqB1 ASP 484 HB3 0.09 0.02 0.07 -0.04 2.70 2.84 1xpqB1 GLY 485 H 0.04 0.13 0.21 -0.55 8.43 8.26 1xpqB1 GLY 485 HA2 -0.30 -0.02 0.34 -0.51 4.01 3.52 1xpqB1 GLY 485 HA3 -0.88 -0.04 0.32 -0.51 4.01 2.89 1xpqB1 ALA 486 H -0.09 0.54 -0.23 -0.55 8.40 8.07 1xpqB1 ALA 486 HA -0.06 0.14 0.44 -0.75 4.34 4.11 1xpqB1 ALA 486 HB3 -0.03 0.02 0.20 -0.04 1.41 1.56 1xpqB1 GLY 487 H 0.01 0.81 0.40 -0.55 8.43 9.10 1xpqB1 GLY 487 HA2 0.06 -0.23 0.45 -0.51 4.01 3.78 1xpqB1 GLY 487 HA3 -0.05 0.18 0.44 -0.51 4.01 4.07 1xpqB1 CYS 488 H -0.18 0.83 -0.67 -0.55 8.50 7.94 1xpqB1 CYS 488 HA -0.10 0.15 0.87 -0.75 4.58 4.75 1xpqB1 CYS 488 HB2 -0.51 0.10 0.17 -0.04 2.97 2.68 1xpqB1 CYS 488 HB3 0.02 -0.22 0.17 -0.04 2.97 2.89 1xpqB1 ALA 489 H -0.03 0.24 0.26 -0.55 8.40 8.32 1xpqB1 ALA 489 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1xpqB1 ALA 489 HB3 -0.09 0.04 0.14 -0.04 1.41 1.45 1xpqB1 TYR 490 H 0.21 0.14 -0.09 -0.55 8.29 8.00 1xpqB1 TYR 490 HA 0.10 0.09 0.40 -0.75 4.56 4.40 1xpqB1 TYR 490 HB2 -0.02 -0.12 0.11 -0.04 3.06 2.99 1xpqB1 TYR 490 HB3 0.06 -0.00 0.09 -0.04 2.98 3.10 1xpqB1 TYR 490 HD2 0.12 -0.03 -0.08 -0.04 7.15 7.11 1xpqB1 TYR 490 HE2 0.10 0.03 -0.15 -0.04 6.85 6.79 1xpqB1 GLY 491 H -0.27 0.29 -0.68 -0.55 8.43 7.23 1xpqB1 GLY 491 HA2 -0.09 0.17 0.47 -0.51 4.01 4.05 1xpqB1 GLY 491 HA3 -0.22 0.28 0.18 -0.51 4.01 3.74 1xpqB1 ALA 492 H 0.01 0.40 -0.01 -0.55 8.40 8.25 1xpqB1 ALA 492 HA 0.04 0.05 0.06 -0.75 4.34 3.74 1xpqB1 ALA 492 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 1xpqB1 TRP 493 H 0.31 0.54 -0.21 -0.55 7.97 8.07 1xpqB1 TRP 493 HA 0.06 0.06 0.16 -0.75 4.62 4.15 1xpqB1 TRP 493 HB2 0.11 0.00 0.04 -0.04 3.23 3.34 1xpqB1 TRP 493 HB3 0.13 0.08 0.02 -0.04 3.23 3.42 1xpqB1 TRP 493 HD1 0.10 -0.04 -0.03 -0.04 7.22 7.21 1xpqB1 TRP 493 HE1 0.08 0.07 -0.05 -0.04 10.20 10.27 1xpqB1 TRP 493 HE3 0.13 0.08 -0.13 -0.04 7.59 7.63 1xpqB1 TRP 493 HZ2 0.05 0.08 -0.06 -0.04 7.44 7.47 1xpqB1 TRP 493 HZ3 0.07 0.03 -0.09 -0.04 7.13 7.09 1xpqB1 TRP 493 HH2 0.04 0.08 -0.11 -0.04 7.19 7.16 1xpqB1 GLU 494 H 0.40 0.33 -0.49 -0.55 8.60 8.30 1xpqB1 GLU 494 HA -0.05 0.02 0.40 -0.75 4.29 3.91 1xpqB1 GLU 494 HB2 0.43 -0.04 0.11 -0.04 2.09 2.54 1xpqB1 GLU 494 HB3 0.19 0.13 0.13 -0.04 1.99 2.40 1xpqB1 GLU 494 HG2 0.16 -0.03 -0.03 -0.04 2.34 2.39 1xpqB1 GLU 494 HG3 0.07 0.03 -0.23 -0.04 2.34 2.17 1xpqB1 SER 495 H 0.06 0.59 -0.11 -0.55 8.46 8.44 1xpqB1 SER 495 HA -0.01 0.07 0.36 -0.75 4.49 4.16 1xpqB1 SER 495 HB2 -0.02 0.09 0.11 -0.04 3.95 4.09 1xpqB1 SER 495 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1xpqB1 GLY 496 H -0.04 0.48 -0.40 -0.55 8.43 7.92 1xpqB1 GLY 496 HA2 -0.05 0.02 0.42 -0.51 4.01 3.89 1xpqB1 GLY 496 HA3 -0.09 0.13 0.29 -0.51 4.01 3.83 1xpqB1 ARG 497 H -0.32 0.44 0.05 -0.55 8.46 8.08 1xpqB1 ARG 497 HA -0.20 0.01 0.26 -0.75 4.34 3.65 1xpqB1 ARG 497 HB2 -0.58 -0.03 0.08 -0.04 1.90 1.33 1xpqB1 ARG 497 HB3 -0.32 0.07 0.08 -0.04 1.80 1.58 1xpqB1 ARG 497 HG2 -0.13 0.03 -0.16 -0.04 1.67 1.37 1xpqB1 ARG 497 HG3 -0.17 -0.00 0.07 -0.04 1.67 1.53 1xpqB1 ARG 497 HD2 -0.10 0.03 -0.02 -0.04 3.22 3.08 1xpqB1 ARG 497 HD3 -0.34 -0.02 -0.02 -0.04 3.22 2.80 1xpqB1 ARG 498 H -0.10 0.20 -1.16 -0.55 8.46 6.85 1xpqB1 ARG 498 HA -0.05 0.02 0.47 -0.75 4.34 4.02 1xpqB1 ARG 498 HB2 -0.03 0.08 0.06 -0.04 1.90 1.97 1xpqB1 ARG 498 HB3 -0.03 0.23 0.23 -0.04 1.80 2.18 1xpqB1 ARG 498 HG2 -0.02 0.03 -0.12 -0.04 1.67 1.52 1xpqB1 ARG 498 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.55 1xpqB1 ARG 498 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1xpqB1 ARG 498 HD3 0.00 -0.11 -0.01 -0.04 3.22 3.07 1xpqB1 GLU 499 H -0.04 0.52 0.21 -0.55 8.60 8.73 1xpqB1 GLU 499 HA -0.04 0.06 0.42 -0.75 4.29 3.98 1xpqB1 GLU 499 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.04 1xpqB1 GLU 499 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.84 1xpqB1 GLU 499 HG2 -0.01 0.13 0.22 -0.04 2.34 2.64 1xpqB1 GLU 499 HG3 0.01 0.02 -0.10 -0.04 2.34 2.22 1xpqB1 ALA 500 H -0.08 0.58 -0.32 -0.55 8.40 8.03 1xpqB1 ALA 500 HA -0.10 0.04 0.41 -0.75 4.34 3.93 1xpqB1 ALA 500 HB3 -0.08 -0.03 -0.02 -0.04 1.41 1.25 1xpqB1 THR 501 H -0.08 0.49 -0.18 -0.55 8.28 7.96 1xpqB1 THR 501 HA -0.06 0.00 0.36 -0.75 4.39 3.93 1xpqB1 THR 501 HB -0.05 0.11 0.24 -0.04 4.32 4.57 1xpqB1 THR 501 HG23 -0.04 -0.03 -0.08 -0.04 1.22 1.04 1xpqB1 ARG 502 H -0.07 0.47 -0.23 -0.55 8.46 8.08 1xpqB1 ARG 502 HA -0.05 0.01 0.35 -0.75 4.34 3.88 1xpqB1 ARG 502 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.89 1xpqB1 ARG 502 HB3 -0.06 0.10 0.13 -0.04 1.80 1.93 1xpqB1 ARG 502 HG2 -0.07 0.03 -0.29 -0.04 1.67 1.30 1xpqB1 ARG 502 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.51 1xpqB1 ARG 502 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1xpqB1 ARG 502 HD3 -0.01 0.02 0.00 -0.04 3.22 3.18 1xpqB1 ILE 503 H -0.15 0.43 -0.13 -0.55 8.25 7.84 1xpqB1 ILE 503 HA -0.42 0.02 0.33 -0.75 4.18 3.36 1xpqB1 ILE 503 HB -0.22 0.07 0.12 -0.04 1.89 1.82 1xpqB1 ILE 503 HG12 -0.76 0.01 0.02 -0.04 1.49 0.73 1xpqB1 ILE 503 HG13 -0.20 0.11 0.09 -0.04 1.21 1.17 1xpqB1 ILE 503 HG23 -0.49 -0.02 -0.17 -0.04 0.93 0.20 1xpqB1 ILE 503 HD13 -0.11 -0.04 -0.10 -0.04 0.88 0.59 1xpqB1 SER 504 H -0.12 0.60 -0.33 -0.55 8.46 8.06 1xpqB1 SER 504 HA -0.10 -0.02 0.46 -0.75 4.49 4.08 1xpqB1 SER 504 HB2 -0.06 0.06 0.19 -0.04 3.95 4.10 1xpqB1 SER 504 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 1xpqB1 ASP 505 H -0.07 0.53 0.05 -0.55 8.40 8.36 1xpqB1 ASP 505 HA -0.04 0.02 0.31 -0.75 4.63 4.17 1xpqB1 ASP 505 HB2 -0.05 0.13 0.11 -0.04 2.71 2.87 1xpqB1 ASP 505 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.63 1xpqB1 LEU 506 H -0.11 0.21 -0.76 -0.55 8.37 7.16 1xpqB1 LEU 506 HA -0.03 0.02 0.48 -0.75 4.35 4.07 1xpqB1 LEU 506 HB2 -0.23 0.06 0.14 -0.04 1.64 1.57 1xpqB1 LEU 506 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1xpqB1 LEU 506 HG -0.06 0.10 -0.08 -0.04 1.64 1.56 1xpqB1 LEU 506 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1xpqB1 LEU 506 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1xpqB1 LEU 507 H -0.13 0.64 0.15 -0.55 8.37 8.48 1xpqB1 LEU 507 HA 0.00 -0.02 0.49 -0.75 4.35 4.07 1xpqB1 LEU 507 HB2 -0.07 0.04 0.18 -0.04 1.64 1.75 1xpqB1 LEU 507 HB3 -0.02 -0.10 0.07 -0.04 1.64 1.55 1xpqB1 LEU 507 HG -0.25 0.20 0.13 -0.04 1.64 1.68 1xpqB1 LEU 507 HD13 -0.09 -0.04 -0.06 -0.04 0.93 0.70 1xpqB1 LEU 507 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 1xpqB1 LYS 508 H -0.05 1.05 0.01 -0.55 8.42 8.87 1xpqB1 LYS 508 HA -0.02 -0.04 0.30 -0.75 4.32 3.81 1xpqB1 LYS 508 HB2 -0.03 0.06 -0.05 -0.04 1.87 1.80 1xpqB1 LYS 508 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.78 1xpqB1 LYS 508 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1xpqB1 LYS 508 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1xpqB1 LYS 508 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 1xpqB1 LYS 508 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 1xpqB1 LYS 508 HE2 -0.02 0.37 0.09 -0.04 2.99 3.39 1xpqB1 LYS 508 HE3 -0.02 -0.11 0.02 -0.04 2.99 2.83 1xpqB1 LEU 509 H -0.01 0.49 0.43 -0.55 8.37 8.74 1xpqB1 LEU 509 HA -0.00 0.17 0.51 -0.75 4.35 4.27 1xpqB1 LEU 509 HB2 0.00 0.23 0.08 -0.04 1.64 1.92 1xpqB1 LEU 509 HB3 0.00 -0.09 0.13 -0.04 1.64 1.64 1xpqB1 LEU 509 HG 0.00 0.07 0.02 -0.04 1.64 1.69 1xpqB1 LEU 509 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1xpqB1 LEU 509 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87