============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 4 1.000 40.005 83.008 106.616 -99.200 -91.000 PHE 5 1.000 41.403 78.612 100.722 -99.200 -91.000 PHE 11 1.000 47.828 74.049 110.085 -99.200 -91.000 PHE 12 1.000 45.567 68.016 101.275 -99.200 -91.000 HIS 52 0.900 29.946 69.727 93.977 -99.200 -91.000 PHE 58 1.000 19.349 84.816 100.913 -99.200 -91.000 TRP 67 1.040 11.094 93.578 98.319 -99.200 -91.000 TRP6 67 1.020 8.942 94.502 98.009 -99.200 -91.000 TYR 73 0.840 29.624 84.059 99.439 -99.200 -91.000 HIS 77 0.900 37.698 69.780 101.234 -99.200 -91.000 HIS 79 0.900 30.113 66.608 97.384 -99.200 -91.000 TYR 90 0.840 22.269 83.830 109.663 -99.200 -91.000 TYR 108 0.840 41.313 67.891 105.128 -99.200 -91.000 PHE 117 1.000 27.438 63.575 109.257 -99.200 -91.000 TYR 131 0.840 19.615 92.168 108.713 -99.200 -91.000 PHE 143 1.000 21.982 80.312 103.319 -99.200 -91.000 PHE 152 1.000 25.558 73.622 97.296 -99.200 -91.000 TRP 173 1.040 12.625 80.190 113.113 -99.200 -91.000 TRP6 173 1.020 14.019 82.056 113.503 -99.200 -91.000 TYR 178 0.840 14.783 69.517 103.401 -99.200 -91.000 HIS 184 0.900 4.292 67.214 102.652 -99.200 -91.000 TYR 185 0.840 5.170 64.576 98.664 -99.200 -91.000 HIS 190 0.900 11.137 67.827 111.419 -99.200 -91.000 HIS 204 0.900 17.169 65.284 126.302 -99.200 -91.000 PHE 215 1.000 37.758 66.048 131.548 -99.200 -91.000 HIS 216 0.900 35.612 63.401 127.668 -99.200 -91.000 PHE 221 1.000 47.133 63.486 122.898 -99.200 -91.000 TYR 227 0.840 52.430 61.597 123.006 -99.200 -91.000 PHE 237 1.000 54.300 71.387 145.328 -99.200 -91.000 PHE 242 1.000 41.453 74.594 134.010 -99.200 -91.000 PHE 247 1.000 33.692 81.512 132.171 -99.200 -91.000 HIS 253 0.900 29.601 74.319 129.152 -99.200 -91.000 TYR 257 0.840 32.175 69.353 131.548 -99.200 -91.000 HIS 259 0.900 36.824 73.102 140.175 -99.200 -91.000 PHE 261 1.000 36.785 64.193 136.194 -99.200 -91.000 TRP 276 1.040 47.383 86.096 138.928 -99.200 -91.000 TRP6 276 1.020 48.428 84.202 137.976 -99.200 -91.000 PHE 289 1.000 31.450 88.982 138.905 -99.200 -91.000 HIS 293 0.900 27.845 91.384 138.627 -99.200 -91.000 PHE 299 1.000 34.891 85.539 140.804 -99.200 -91.000 TYR 305 0.840 48.120 88.287 134.829 -99.200 -91.000 PHE 355 1.000 52.878 77.513 121.315 -99.200 -91.000 TYR 367 0.840 41.646 64.780 119.570 -99.200 -91.000 TYR 377 0.840 27.729 59.545 113.251 -99.200 -91.000 PHE 378 1.000 27.439 60.411 119.267 -99.200 -91.000 TRP 380 1.040 22.196 62.909 109.730 -99.200 -91.000 TRP6 380 1.020 23.270 61.056 108.781 -99.200 -91.000 HIS 386 0.900 12.263 58.924 112.076 -99.200 -91.000 TYR 389 0.840 21.189 57.529 119.962 -99.200 -91.000 PHE 394 1.000 18.157 55.174 129.302 -99.200 -91.000 TYR 396 0.840 15.990 43.376 128.634 -99.200 -91.000 TYR 402 0.840 17.402 47.638 140.621 -99.200 -91.000 HIS 403 0.900 15.674 40.012 137.055 -99.200 -91.000 PHE 416 1.000 24.605 33.629 157.622 -99.200 -91.000 HIS 419 0.900 15.317 31.564 154.135 -99.200 -91.000 PHE 431 1.000 24.866 50.162 138.904 -99.200 -91.000 HIS 445 0.900 26.778 64.358 128.214 -99.200 -91.000 TYR 450 0.840 34.352 53.145 121.864 -99.200 -91.000 TYR 466 0.840 52.979 58.480 108.290 -99.200 -91.000 TYR 477 0.840 45.157 69.631 109.371 -99.200 -91.000 PHE 485 1.000 44.956 57.316 98.821 -99.200 -91.000 TYR 488 0.840 37.890 61.303 96.953 -99.200 -91.000 PHE 495 1.000 36.168 54.754 83.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nqtG1 ASP 6 HA -0.03 -0.11 0.24 -0.75 4.63 3.98 1nqtG1 ASP 6 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.64 1nqtG1 ASP 6 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 1nqtG1 PRO 7 HA -0.09 0.05 0.40 -0.51 4.44 4.29 1nqtG1 PRO 7 HB2 -0.11 -0.02 -0.09 -0.04 2.28 2.02 1nqtG1 PRO 7 HB3 -0.10 0.04 0.07 -0.04 2.02 1.99 1nqtG1 PRO 7 HG2 -0.08 -0.03 0.06 -0.04 2.03 1.94 1nqtG1 PRO 7 HG3 -0.07 0.10 0.07 -0.04 2.03 2.10 1nqtG1 PRO 7 HD2 -0.05 0.02 0.13 -0.04 3.68 3.74 1nqtG1 PRO 7 HD3 -0.04 0.13 0.20 -0.04 3.65 3.89 1nqtG1 ASN 8 H -0.17 0.10 0.16 -0.55 8.53 8.08 1nqtG1 ASN 8 HA -0.38 0.20 0.60 -0.75 4.76 4.42 1nqtG1 ASN 8 HB2 -1.37 -0.05 0.09 -0.04 2.88 1.50 1nqtG1 ASN 8 HB3 -0.44 0.13 0.11 -0.04 2.79 2.55 1nqtG1 ASN 8 HD21 0.03 0.09 0.01 -0.04 7.03 7.12 1nqtG1 ASN 8 HD22 -0.22 -0.05 -0.03 -0.04 7.74 7.39 1nqtG1 PHE 9 H -0.44 0.22 0.17 -0.55 8.34 7.73 1nqtG1 PHE 9 HA 0.08 0.07 0.42 -0.75 4.62 4.44 1nqtG1 PHE 9 HB2 0.10 0.05 0.00 -0.04 3.15 3.26 1nqtG1 PHE 9 HB3 0.07 0.08 0.14 -0.04 3.06 3.31 1nqtG1 PHE 9 HD2 0.08 0.04 0.08 -0.04 7.28 7.44 1nqtG1 PHE 9 HE2 0.01 0.07 -0.11 -0.04 7.38 7.32 1nqtG1 PHE 9 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 1nqtG1 PHE 10 H 0.69 0.08 -0.26 -0.55 8.34 8.30 1nqtG1 PHE 10 HA 0.19 0.05 0.40 -0.75 4.62 4.51 1nqtG1 PHE 10 HB2 0.42 0.07 0.13 -0.04 3.15 3.73 1nqtG1 PHE 10 HB3 0.09 -0.04 0.06 -0.04 3.06 3.14 1nqtG1 PHE 10 HD2 0.10 -0.07 0.05 -0.04 7.28 7.33 1nqtG1 PHE 10 HE2 0.08 0.06 -0.05 -0.04 7.38 7.42 1nqtG1 PHE 10 HZ 0.08 0.07 -0.04 -0.04 7.32 7.39 1nqtG1 LYS 11 H 0.00 0.25 -0.03 -0.55 8.42 8.09 1nqtG1 LYS 11 HA -0.21 0.08 0.40 -0.75 4.32 3.84 1nqtG1 LYS 11 HB2 -0.12 0.01 0.03 -0.04 1.87 1.75 1nqtG1 LYS 11 HB3 -0.13 0.03 0.07 -0.04 1.79 1.72 1nqtG1 LYS 11 HG2 -0.08 -0.07 0.12 -0.04 1.46 1.39 1nqtG1 LYS 11 HG3 -0.09 0.01 0.06 -0.04 1.46 1.40 1nqtG1 LYS 11 HD2 -0.11 0.06 0.02 -0.04 1.69 1.62 1nqtG1 LYS 11 HD3 -0.18 -0.01 -0.04 -0.04 1.68 1.41 1nqtG1 LYS 11 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 1nqtG1 LYS 11 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1nqtG1 MET 12 H -0.07 0.37 -0.38 -0.55 8.47 7.86 1nqtG1 MET 12 HA -0.43 0.01 0.38 -0.75 4.52 3.73 1nqtG1 MET 12 HB2 -0.00 0.18 0.21 -0.04 2.15 2.50 1nqtG1 MET 12 HB3 -0.39 -0.06 0.03 -0.04 2.03 1.57 1nqtG1 MET 12 HG2 -0.17 -0.07 -0.04 -0.04 2.63 2.31 1nqtG1 MET 12 HG3 -0.07 0.09 -0.36 -0.04 2.56 2.18 1nqtG1 MET 12 HE3 0.12 -0.01 -0.03 -0.04 2.10 2.15 1nqtG1 VAL 13 H 0.08 0.60 0.11 -0.55 8.24 8.49 1nqtG1 VAL 13 HA 0.28 -0.04 0.36 -0.75 4.13 3.98 1nqtG1 VAL 13 HB 0.26 0.06 0.12 -0.04 2.12 2.52 1nqtG1 VAL 13 HG13 0.26 0.02 -0.11 -0.04 0.97 1.09 1nqtG1 VAL 13 HG23 0.30 0.01 0.02 -0.04 0.95 1.24 1nqtG1 GLU 14 H -0.03 0.59 -0.17 -0.55 8.60 8.45 1nqtG1 GLU 14 HA 0.08 0.06 0.41 -0.75 4.29 4.08 1nqtG1 GLU 14 HB2 -0.32 0.12 0.14 -0.04 2.09 1.99 1nqtG1 GLU 14 HB3 -0.19 0.03 0.12 -0.04 1.99 1.91 1nqtG1 GLU 14 HG2 -0.06 -0.03 -0.03 -0.04 2.34 2.18 1nqtG1 GLU 14 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1nqtG1 GLY 15 H -0.20 0.55 -0.20 -0.55 8.43 8.04 1nqtG1 GLY 15 HA2 -0.14 -0.01 0.36 -0.51 4.01 3.71 1nqtG1 GLY 15 HA3 -0.26 0.02 0.39 -0.51 4.01 3.65 1nqtG1 PHE 16 H -0.39 0.71 0.09 -0.55 8.34 8.19 1nqtG1 PHE 16 HA -0.31 -0.06 0.37 -0.75 4.62 3.87 1nqtG1 PHE 16 HB2 -0.57 0.18 0.16 -0.04 3.15 2.88 1nqtG1 PHE 16 HB3 -1.74 -0.05 0.01 -0.04 3.06 1.24 1nqtG1 PHE 16 HD2 -0.11 -0.01 -0.05 -0.04 7.28 7.07 1nqtG1 PHE 16 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.32 1nqtG1 PHE 16 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1nqtG1 PHE 17 H 0.01 0.57 -0.48 -0.55 8.34 7.88 1nqtG1 PHE 17 HA -0.18 0.00 0.54 -0.75 4.62 4.23 1nqtG1 PHE 17 HB2 -0.17 -0.00 0.10 -0.04 3.15 3.03 1nqtG1 PHE 17 HB3 -0.06 0.16 0.25 -0.04 3.06 3.37 1nqtG1 PHE 17 HD2 -0.01 -0.01 0.05 -0.04 7.28 7.27 1nqtG1 PHE 17 HE2 0.12 0.03 0.01 -0.04 7.38 7.49 1nqtG1 PHE 17 HZ 0.12 0.04 0.05 -0.04 7.32 7.48 1nqtG1 ASP 18 H -0.13 0.65 0.18 -0.55 8.40 8.56 1nqtG1 ASP 18 HA -0.53 -0.02 0.31 -0.75 4.63 3.64 1nqtG1 ASP 18 HB2 -0.14 0.09 0.15 -0.04 2.71 2.77 1nqtG1 ASP 18 HB3 -0.16 -0.06 0.04 -0.04 2.70 2.48 1nqtG1 ARG 19 H -0.14 0.44 -0.71 -0.55 8.46 7.50 1nqtG1 ARG 19 HA -0.09 0.00 0.36 -0.75 4.34 3.85 1nqtG1 ARG 19 HB2 -0.04 0.12 0.03 -0.04 1.90 1.98 1nqtG1 ARG 19 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 1nqtG1 ARG 19 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1nqtG1 ARG 19 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.53 1nqtG1 ARG 19 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 1nqtG1 ARG 19 HD3 -0.04 0.02 0.04 -0.04 3.22 3.20 1nqtG1 GLY 20 H -0.07 0.46 0.06 -0.55 8.43 8.32 1nqtG1 GLY 20 HA2 -0.00 0.01 0.41 -0.51 4.01 3.93 1nqtG1 GLY 20 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 1nqtG1 ALA 21 H -0.28 0.87 0.01 -0.55 8.40 8.45 1nqtG1 ALA 21 HA -0.13 -0.03 0.29 -0.75 4.34 3.72 1nqtG1 ALA 21 HB3 -0.70 0.01 -0.01 -0.04 1.41 0.67 1nqtG1 SER 22 H -0.19 0.49 -0.38 -0.55 8.46 7.83 1nqtG1 SER 22 HA -0.12 -0.04 0.45 -0.75 4.49 4.02 1nqtG1 SER 22 HB2 -0.12 -0.01 0.13 -0.04 3.95 3.90 1nqtG1 SER 22 HB3 -0.12 0.20 0.19 -0.04 3.93 4.15 1nqtG1 ILE 23 H -0.13 0.45 0.05 -0.55 8.25 8.07 1nqtG1 ILE 23 HA -0.21 -0.05 0.35 -0.75 4.18 3.52 1nqtG1 ILE 23 HB -0.11 0.11 0.26 -0.04 1.89 2.11 1nqtG1 ILE 23 HG12 -0.14 -0.03 0.07 -0.04 1.49 1.36 1nqtG1 ILE 23 HG13 -0.10 0.01 0.10 -0.04 1.21 1.18 1nqtG1 ILE 23 HG23 -0.43 -0.01 -0.11 -0.04 0.93 0.33 1nqtG1 ILE 23 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.79 1nqtG1 VAL 24 H -0.14 0.52 -0.37 -0.55 8.24 7.70 1nqtG1 VAL 24 HA -0.23 0.07 0.38 -0.75 4.13 3.60 1nqtG1 VAL 24 HB -0.10 0.01 -0.04 -0.04 2.12 1.95 1nqtG1 VAL 24 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1nqtG1 VAL 24 HG23 0.03 0.08 -0.17 -0.04 0.95 0.85 1nqtG1 GLU 25 H -0.13 0.59 0.07 -0.55 8.60 8.58 1nqtG1 GLU 25 HA -0.15 -0.02 0.27 -0.75 4.29 3.63 1nqtG1 GLU 25 HB2 -0.10 0.06 0.16 -0.04 2.09 2.17 1nqtG1 GLU 25 HB3 -0.10 0.08 0.13 -0.04 1.99 2.06 1nqtG1 GLU 25 HG2 -0.06 -0.02 -0.24 -0.04 2.34 1.97 1nqtG1 GLU 25 HG3 -0.06 -0.06 0.02 -0.04 2.34 2.20 1nqtG1 ASP 26 H -0.12 0.27 -0.33 -0.55 8.40 7.68 1nqtG1 ASP 26 HA -0.06 -0.00 0.54 -0.75 4.63 4.36 1nqtG1 ASP 26 HB2 -0.10 0.14 0.14 -0.04 2.71 2.85 1nqtG1 ASP 26 HB3 -0.07 -0.01 0.10 -0.04 2.70 2.68 1nqtG1 LYS 27 H -0.10 0.31 0.08 -0.55 8.42 8.15 1nqtG1 LYS 27 HA 0.01 -0.12 0.42 -0.75 4.32 3.88 1nqtG1 LYS 27 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 1nqtG1 LYS 27 HB3 0.18 0.01 0.18 -0.04 1.79 2.13 1nqtG1 LYS 27 HG2 0.07 -0.10 0.05 -0.04 1.46 1.44 1nqtG1 LYS 27 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1nqtG1 LYS 27 HD2 0.16 0.05 0.03 -0.04 1.69 1.89 1nqtG1 LYS 27 HD3 0.36 0.02 0.01 -0.04 1.68 2.03 1nqtG1 LYS 27 HE2 0.06 -0.05 0.03 -0.04 2.99 2.98 1nqtG1 LYS 27 HE3 0.12 0.10 0.02 -0.04 2.99 3.19 1nqtG1 LEU 28 H -0.06 0.31 -1.29 -0.55 8.37 6.79 1nqtG1 LEU 28 HA -0.04 0.14 0.64 -0.75 4.35 4.33 1nqtG1 LEU 28 HB2 -0.18 -0.04 -0.53 -0.04 1.64 0.85 1nqtG1 LEU 28 HB3 -0.20 0.16 -0.19 -0.04 1.64 1.38 1nqtG1 LEU 28 HG -0.48 0.01 -0.04 -0.04 1.64 1.08 1nqtG1 LEU 28 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.66 1nqtG1 LEU 28 HD23 -1.42 -0.03 -0.09 -0.04 0.89 -0.69 1nqtG1 VAL 29 H -0.03 0.42 0.15 -0.55 8.24 8.23 1nqtG1 VAL 29 HA 0.03 0.23 0.83 -0.75 4.13 4.46 1nqtG1 VAL 29 HB -0.01 -0.11 0.22 -0.04 2.12 2.18 1nqtG1 VAL 29 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1nqtG1 VAL 29 HG23 -0.02 0.11 0.03 -0.04 0.95 1.03 1nqtG1 GLU 30 H -0.00 0.30 0.18 -0.55 8.60 8.53 1nqtG1 GLU 30 HA 0.01 0.04 0.28 -0.75 4.29 3.87 1nqtG1 GLU 30 HB2 0.01 0.04 0.13 -0.04 2.09 2.24 1nqtG1 GLU 30 HB3 0.00 0.06 0.16 -0.04 1.99 2.18 1nqtG1 GLU 30 HG2 0.01 0.12 0.02 -0.04 2.34 2.46 1nqtG1 GLU 30 HG3 0.02 -1.30 0.22 -0.04 2.34 1.24 1nqtG1 ASP 31 H 0.02 0.15 0.05 -0.55 8.40 8.07 1nqtG1 ASP 31 HA 0.02 0.03 0.29 -0.75 4.63 4.22 1nqtG1 ASP 31 HB2 0.02 0.04 0.17 -0.04 2.71 2.90 1nqtG1 ASP 31 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 1nqtG1 LEU 32 H 0.03 0.25 -1.15 -0.55 8.37 6.96 1nqtG1 LEU 32 HA 0.04 0.17 0.85 -0.75 4.35 4.66 1nqtG1 LEU 32 HB2 0.04 -0.06 -0.46 -0.04 1.64 1.12 1nqtG1 LEU 32 HB3 0.08 0.04 -0.02 -0.04 1.64 1.69 1nqtG1 LEU 32 HG 0.05 -0.05 -0.37 -0.04 1.64 1.23 1nqtG1 LEU 32 HD13 0.07 0.17 0.04 -0.04 0.93 1.17 1nqtG1 LEU 32 HD23 0.06 -0.01 0.04 -0.04 0.89 0.93 1nqtG1 ARG 33 H 0.04 0.48 0.22 -0.55 8.46 8.64 1nqtG1 ARG 33 HA 0.04 -0.07 0.26 -0.75 4.34 3.82 1nqtG1 ARG 33 HB2 0.06 -0.13 0.27 -0.04 1.90 2.06 1nqtG1 ARG 33 HB3 0.07 0.19 0.38 -0.04 1.80 2.41 1nqtG1 ARG 33 HG2 0.13 0.02 -0.03 -0.04 1.67 1.74 1nqtG1 ARG 33 HG3 0.07 -0.05 -0.57 -0.04 1.67 1.08 1nqtG1 ARG 33 HD2 0.05 -0.14 0.19 -0.04 3.22 3.27 1nqtG1 ARG 33 HD3 0.05 -0.14 0.01 -0.04 3.22 3.10 1nqtG1 THR 34 H 0.03 0.23 0.15 -0.55 8.28 8.15 1nqtG1 THR 34 HA 0.02 0.10 0.77 -0.75 4.39 4.53 1nqtG1 THR 34 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1nqtG1 THR 34 HG23 0.01 -0.02 0.10 -0.04 1.22 1.27 1nqtG1 ARG 35 H 0.02 0.09 -0.35 -0.55 8.46 7.67 1nqtG1 ARG 35 HA 0.01 0.18 0.78 -0.75 4.34 4.57 1nqtG1 ARG 35 HB2 0.02 0.02 -0.03 -0.04 1.90 1.87 1nqtG1 ARG 35 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 1nqtG1 ARG 35 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1nqtG1 ARG 35 HG3 0.01 0.04 -0.12 -0.04 1.67 1.57 1nqtG1 ARG 35 HD2 0.02 -0.10 -0.16 -0.04 3.22 2.93 1nqtG1 ARG 35 HD3 0.02 0.05 -0.09 -0.04 3.22 3.16 1nqtG1 GLU 36 H 0.02 0.05 -0.14 -0.55 8.60 7.98 1nqtG1 GLU 36 HA 0.01 0.19 0.71 -0.75 4.29 4.44 1nqtG1 GLU 36 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1nqtG1 GLU 36 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 1nqtG1 GLU 36 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1nqtG1 GLU 36 HG3 0.01 -0.08 -0.40 -0.04 2.34 1.83 1nqtG1 SER 37 H 0.01 0.14 -0.26 -0.55 8.46 7.81 1nqtG1 SER 37 HA 0.02 0.14 0.53 -0.75 4.49 4.43 1nqtG1 SER 37 HB2 0.01 0.04 0.01 -0.04 3.95 3.96 1nqtG1 SER 37 HB3 0.01 -0.14 0.01 -0.04 3.93 3.77 1nqtG1 GLU 38 H 0.01 0.13 0.06 -0.55 8.60 8.25 1nqtG1 GLU 38 HA 0.00 0.22 0.92 -0.75 4.29 4.68 1nqtG1 GLU 38 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 1nqtG1 GLU 38 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1nqtG1 GLU 38 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1nqtG1 GLU 38 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1nqtG1 GLU 39 H 0.00 0.23 -0.02 -0.55 8.60 8.27 1nqtG1 GLU 39 HA 0.00 0.06 0.27 -0.75 4.29 3.87 1nqtG1 GLU 39 HB2 -0.00 0.13 -0.05 -0.04 2.09 2.13 1nqtG1 GLU 39 HB3 -0.00 0.03 0.17 -0.04 1.99 2.15 1nqtG1 GLU 39 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1nqtG1 GLU 39 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 1nqtG1 GLN 40 H 0.01 0.08 -0.19 -0.55 8.47 7.82 1nqtG1 GLN 40 HA 0.01 -0.07 0.20 -0.75 4.36 3.74 1nqtG1 GLN 40 HB2 0.00 0.00 0.05 -0.04 2.15 2.17 1nqtG1 GLN 40 HB3 0.00 0.08 0.10 -0.04 2.02 2.17 1nqtG1 GLN 40 HG2 0.00 0.00 0.05 -0.04 2.40 2.42 1nqtG1 GLN 40 HG3 0.01 -0.02 0.01 -0.04 2.39 2.34 1nqtG1 GLN 40 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1nqtG1 GLN 40 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1nqtG1 LYS 41 H 0.01 0.35 -0.54 -0.55 8.42 7.68 1nqtG1 LYS 41 HA 0.00 0.12 0.68 -0.75 4.32 4.37 1nqtG1 LYS 41 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1nqtG1 LYS 41 HB3 0.00 -0.04 0.19 -0.04 1.79 1.90 1nqtG1 LYS 41 HG2 0.00 -0.03 0.11 -0.04 1.46 1.50 1nqtG1 LYS 41 HG3 0.00 0.18 0.21 -0.04 1.46 1.82 1nqtG1 LYS 41 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 1nqtG1 LYS 41 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 1nqtG1 LYS 41 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 1nqtG1 LYS 41 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1nqtG1 ARG 42 H 0.01 -0.01 -0.42 -0.55 8.46 7.49 1nqtG1 ARG 42 HA 0.03 0.19 0.56 -0.75 4.34 4.37 1nqtG1 ARG 42 HB2 0.03 -0.08 0.02 -0.04 1.90 1.83 1nqtG1 ARG 42 HB3 0.05 0.14 0.13 -0.04 1.80 2.08 1nqtG1 ARG 42 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1nqtG1 ARG 42 HG3 0.02 -0.14 0.02 -0.04 1.67 1.53 1nqtG1 ARG 42 HD2 0.03 -0.01 0.10 -0.04 3.22 3.30 1nqtG1 ARG 42 HD3 0.05 0.09 0.07 -0.04 3.22 3.39 1nqtG1 ASN 43 H 0.01 0.21 -0.76 -0.55 8.53 7.44 1nqtG1 ASN 43 HA 0.00 0.20 0.59 -0.75 4.76 4.80 1nqtG1 ASN 43 HB2 -0.00 0.01 -0.01 -0.04 2.88 2.84 1nqtG1 ASN 43 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.77 1nqtG1 ASN 43 HD21 -0.02 0.00 0.03 -0.04 7.03 6.99 1nqtG1 ASN 43 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1nqtG1 ARG 44 H 0.02 0.26 -0.66 -0.55 8.46 7.52 1nqtG1 ARG 44 HA 0.01 0.13 0.68 -0.75 4.34 4.41 1nqtG1 ARG 44 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 1nqtG1 ARG 44 HB3 0.01 0.67 0.29 -0.04 1.80 2.73 1nqtG1 ARG 44 HG2 0.00 -0.02 0.09 -0.04 1.67 1.71 1nqtG1 ARG 44 HG3 0.01 0.00 0.10 -0.04 1.67 1.75 1nqtG1 ARG 44 HD2 0.01 -0.00 0.08 -0.04 3.22 3.26 1nqtG1 ARG 44 HD3 0.01 -0.05 0.15 -0.04 3.22 3.29 1nqtG1 VAL 45 H 0.04 0.19 -0.59 -0.55 8.24 7.34 1nqtG1 VAL 45 HA 0.06 0.16 0.67 -0.75 4.13 4.27 1nqtG1 VAL 45 HB 0.06 -0.06 0.05 -0.04 2.12 2.14 1nqtG1 VAL 45 HG13 0.18 0.08 0.05 -0.04 0.97 1.23 1nqtG1 VAL 45 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 1nqtG1 ARG 46 H 0.04 0.25 -0.51 -0.55 8.46 7.69 1nqtG1 ARG 46 HA 0.07 0.19 0.67 -0.75 4.34 4.51 1nqtG1 ARG 46 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 1nqtG1 ARG 46 HB3 -0.00 0.08 -0.02 -0.04 1.80 1.82 1nqtG1 ARG 46 HG2 0.02 -0.06 -0.21 -0.04 1.67 1.37 1nqtG1 ARG 46 HG3 0.01 -0.04 -0.35 -0.04 1.67 1.25 1nqtG1 ARG 46 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1nqtG1 ARG 46 HD3 -0.01 0.05 0.04 -0.04 3.22 3.25 1nqtG1 GLY 47 H 0.06 0.11 -0.53 -0.55 8.43 7.52 1nqtG1 GLY 47 HA2 0.03 0.13 0.58 -0.51 4.01 4.24 1nqtG1 GLY 47 HA3 0.03 0.16 0.20 -0.51 4.01 3.88 1nqtG1 ILE 48 H 0.11 0.13 -0.54 -0.55 8.25 7.40 1nqtG1 ILE 48 HA -0.10 0.19 0.50 -0.75 4.18 4.02 1nqtG1 ILE 48 HB 0.34 0.10 0.08 -0.04 1.89 2.37 1nqtG1 ILE 48 HG12 0.06 -0.12 -0.05 -0.04 1.49 1.34 1nqtG1 ILE 48 HG13 -0.04 0.09 -0.01 -0.04 1.21 1.20 1nqtG1 ILE 48 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.72 1nqtG1 ILE 48 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.74 1nqtG1 LEU 49 H 0.16 0.09 -0.27 -0.55 8.37 7.80 1nqtG1 LEU 49 HA 0.25 0.10 0.41 -0.75 4.35 4.36 1nqtG1 LEU 49 HB2 0.10 0.16 0.04 -0.04 1.64 1.90 1nqtG1 LEU 49 HB3 0.27 -0.02 0.03 -0.04 1.64 1.87 1nqtG1 LEU 49 HG 0.24 0.03 -0.00 -0.04 1.64 1.87 1nqtG1 LEU 49 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 1nqtG1 LEU 49 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1nqtG1 ARG 50 H 0.07 0.12 -0.47 -0.55 8.46 7.63 1nqtG1 ARG 50 HA 0.14 0.09 0.53 -0.75 4.34 4.34 1nqtG1 ARG 50 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 1nqtG1 ARG 50 HB3 0.05 -0.03 0.05 -0.04 1.80 1.84 1nqtG1 ARG 50 HG2 0.04 -0.00 0.26 -0.04 1.67 1.92 1nqtG1 ARG 50 HG3 0.02 0.19 0.01 -0.04 1.67 1.85 1nqtG1 ARG 50 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 1nqtG1 ARG 50 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1nqtG1 ILE 51 H -0.02 0.14 -0.94 -0.55 8.25 6.88 1nqtG1 ILE 51 HA -0.05 0.07 0.51 -0.75 4.18 3.95 1nqtG1 ILE 51 HB -0.35 0.21 0.15 -0.04 1.89 1.86 1nqtG1 ILE 51 HG12 -0.06 -0.09 -0.02 -0.04 1.49 1.28 1nqtG1 ILE 51 HG13 -0.07 0.60 0.25 -0.04 1.21 1.95 1nqtG1 ILE 51 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.62 1nqtG1 ILE 51 HD13 -0.11 -0.05 0.01 -0.04 0.88 0.69 1nqtG1 ILE 52 H -0.09 0.34 0.03 -0.55 8.25 7.98 1nqtG1 ILE 52 HA -0.10 0.02 0.40 -0.75 4.18 3.75 1nqtG1 ILE 52 HB 0.13 -0.02 0.23 -0.04 1.89 2.18 1nqtG1 ILE 52 HG12 0.04 -0.02 -0.00 -0.04 1.49 1.47 1nqtG1 ILE 52 HG13 -0.26 0.21 0.02 -0.04 1.21 1.14 1nqtG1 ILE 52 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1nqtG1 ILE 52 HD13 0.29 -0.02 -0.17 -0.04 0.88 0.94 1nqtG1 LYS 53 H 0.09 0.35 -0.12 -0.55 8.42 8.19 1nqtG1 LYS 53 HA -0.21 -0.12 0.17 -0.75 4.32 3.41 1nqtG1 LYS 53 HB2 0.67 0.04 0.07 -0.04 1.87 2.61 1nqtG1 LYS 53 HB3 0.21 0.11 -0.06 -0.04 1.79 2.01 1nqtG1 LYS 53 HG2 0.22 -0.02 -0.26 -0.04 1.46 1.36 1nqtG1 LYS 53 HG3 0.38 -0.08 0.00 -0.04 1.46 1.71 1nqtG1 LYS 53 HD2 0.48 -0.04 -0.02 -0.04 1.69 2.07 1nqtG1 LYS 53 HD3 0.23 0.05 -0.04 -0.04 1.68 1.87 1nqtG1 LYS 53 HE2 0.09 -0.00 -0.05 -0.04 2.99 2.99 1nqtG1 LYS 53 HE3 0.17 -0.06 0.01 -0.04 2.99 3.08 1nqtG1 PRO 54 HA 0.25 -0.03 0.89 -0.51 4.44 5.03 1nqtG1 PRO 54 HB2 0.08 0.10 -0.04 -0.04 2.28 2.38 1nqtG1 PRO 54 HB3 0.12 -0.12 0.02 -0.04 2.02 1.99 1nqtG1 PRO 54 HG2 0.00 0.18 -0.02 -0.04 2.03 2.14 1nqtG1 PRO 54 HG3 0.04 -0.03 0.00 -0.04 2.03 2.00 1nqtG1 PRO 54 HD2 0.04 0.15 -0.58 -0.04 3.68 3.25 1nqtG1 PRO 54 HD3 0.10 -0.03 -0.10 -0.04 3.65 3.59 1nqtG1 CYS 55 H 0.24 -0.07 0.14 -0.55 8.50 8.25 1nqtG1 CYS 55 HA 0.15 0.14 0.56 -0.75 4.58 4.67 1nqtG1 CYS 55 HB2 0.15 -0.11 0.06 -0.04 2.97 3.03 1nqtG1 CYS 55 HB3 0.16 0.08 -0.14 -0.04 2.97 3.02 1nqtG1 ASN 56 H 0.02 0.48 0.42 -0.55 8.53 8.90 1nqtG1 ASN 56 HA -0.15 0.12 0.65 -0.75 4.76 4.62 1nqtG1 ASN 56 HB2 -0.18 -0.03 0.05 -0.04 2.88 2.68 1nqtG1 ASN 56 HB3 -0.41 -0.09 0.10 -0.04 2.79 2.35 1nqtG1 ASN 56 HD21 -0.01 -0.07 0.14 -0.04 7.03 7.06 1nqtG1 ASN 56 HD22 -0.14 -0.16 0.03 -0.04 7.74 7.43 1nqtG1 HIS 57 H 0.18 0.46 0.13 -0.55 8.41 8.63 1nqtG1 HIS 57 HA 0.14 0.18 0.86 -0.75 4.63 5.05 1nqtG1 HIS 57 HB2 0.29 -0.06 0.03 -0.04 3.26 3.49 1nqtG1 HIS 57 HB3 0.37 -0.02 -0.04 -0.04 3.20 3.46 1nqtG1 HIS 57 HD2 0.11 -0.05 0.01 -0.04 6.97 7.01 1nqtG1 HIS 57 HE1 -0.34 -0.01 -0.08 -0.04 7.75 7.28 1nqtG1 VAL 58 H 0.21 0.25 0.06 -0.55 8.24 8.21 1nqtG1 VAL 58 HA 0.15 0.18 1.01 -0.75 4.13 4.72 1nqtG1 VAL 58 HB 0.11 0.03 -0.30 -0.04 2.12 1.92 1nqtG1 VAL 58 HG13 0.08 -0.01 0.00 -0.04 0.97 1.01 1nqtG1 VAL 58 HG23 0.08 -0.03 -0.07 -0.04 0.95 0.89 1nqtG1 LEU 59 H -0.39 0.44 0.29 -0.55 8.37 8.17 1nqtG1 LEU 59 HA -0.15 0.13 0.79 -0.75 4.35 4.36 1nqtG1 LEU 59 HB2 -1.32 0.07 0.04 -0.04 1.64 0.39 1nqtG1 LEU 59 HB3 -0.94 -0.05 0.08 -0.04 1.64 0.69 1nqtG1 LEU 59 HG -0.24 -0.04 -0.28 -0.04 1.64 1.04 1nqtG1 LEU 59 HD13 -0.09 0.01 0.06 -0.04 0.93 0.86 1nqtG1 LEU 59 HD23 -0.26 0.01 -0.16 -0.04 0.89 0.44 1nqtG1 SER 60 H -0.08 0.34 0.27 -0.55 8.46 8.44 1nqtG1 SER 60 HA -0.20 0.19 1.03 -0.75 4.49 4.75 1nqtG1 SER 60 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 1nqtG1 SER 60 HB3 -0.20 -0.03 0.07 -0.04 3.93 3.73 1nqtG1 LEU 61 H -0.21 0.66 0.39 -0.55 8.37 8.67 1nqtG1 LEU 61 HA -0.03 0.15 0.81 -0.75 4.35 4.53 1nqtG1 LEU 61 HB2 0.15 0.06 -0.15 -0.04 1.64 1.66 1nqtG1 LEU 61 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 1nqtG1 LEU 61 HG -0.09 -0.05 -0.51 -0.04 1.64 0.94 1nqtG1 LEU 61 HD13 0.18 0.08 -0.17 -0.04 0.93 0.99 1nqtG1 LEU 61 HD23 -0.19 0.02 -0.25 -0.04 0.89 0.42 1nqtG1 SER 62 H 0.07 0.32 0.25 -0.55 8.46 8.55 1nqtG1 SER 62 HA -0.02 0.31 0.86 -0.75 4.49 4.88 1nqtG1 SER 62 HB2 -0.03 -0.01 0.01 -0.04 3.95 3.88 1nqtG1 SER 62 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 1nqtG1 PHE 63 H -0.23 0.51 0.32 -0.55 8.34 8.39 1nqtG1 PHE 63 HA 0.01 0.13 0.58 -0.75 4.62 4.60 1nqtG1 PHE 63 HB2 0.03 0.08 0.05 -0.04 3.15 3.28 1nqtG1 PHE 63 HB3 0.02 0.09 -0.08 -0.04 3.06 3.05 1nqtG1 PHE 63 HD2 0.03 0.03 -0.40 -0.04 7.28 6.90 1nqtG1 PHE 63 HE2 0.02 -0.03 -0.27 -0.04 7.38 7.06 1nqtG1 PHE 63 HZ -0.19 -0.06 -0.24 -0.04 7.32 6.80 1nqtG1 PRO 64 HA 0.03 0.33 1.08 -0.51 4.44 5.37 1nqtG1 PRO 64 HB2 0.31 0.01 -0.03 -0.04 2.28 2.53 1nqtG1 PRO 64 HB3 0.11 -0.03 -0.00 -0.04 2.02 2.06 1nqtG1 PRO 64 HG2 0.18 0.04 0.03 -0.04 2.03 2.24 1nqtG1 PRO 64 HG3 0.11 0.04 0.02 -0.04 2.03 2.16 1nqtG1 PRO 64 HD2 0.19 0.14 0.25 -0.04 3.68 4.21 1nqtG1 PRO 64 HD3 0.11 0.12 0.10 -0.04 3.65 3.93 1nqtG1 ILE 65 H 0.10 0.60 0.39 -0.55 8.25 8.79 1nqtG1 ILE 65 HA 0.06 0.14 0.66 -0.75 4.18 4.29 1nqtG1 ILE 65 HB -0.03 0.12 -0.05 -0.04 1.89 1.89 1nqtG1 ILE 65 HG12 -0.07 0.01 -0.13 -0.04 1.49 1.26 1nqtG1 ILE 65 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.93 1nqtG1 ILE 65 HG23 0.06 0.00 -0.23 -0.04 0.93 0.73 1nqtG1 ILE 65 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.58 1nqtG1 ARG 66 H -0.13 0.15 0.16 -0.55 8.46 8.09 1nqtG1 ARG 66 HA -0.60 0.15 0.72 -0.75 4.34 3.85 1nqtG1 ARG 66 HB2 -0.57 -0.03 0.07 -0.04 1.90 1.32 1nqtG1 ARG 66 HB3 -0.32 0.01 0.07 -0.04 1.80 1.52 1nqtG1 ARG 66 HG2 -0.52 -0.03 -0.10 -0.04 1.67 0.98 1nqtG1 ARG 66 HG3 -1.46 0.02 -0.18 -0.04 1.67 0.00 1nqtG1 ARG 66 HD2 -0.52 -0.03 -0.02 -0.04 3.22 2.61 1nqtG1 ARG 66 HD3 -0.36 0.00 -0.02 -0.04 3.22 2.80 1nqtG1 ARG 67 H -0.20 0.64 0.18 -0.55 8.46 8.53 1nqtG1 ARG 67 HA -0.03 0.13 0.66 -0.75 4.34 4.35 1nqtG1 ARG 67 HB2 -0.06 0.04 0.11 -0.04 1.90 1.95 1nqtG1 ARG 67 HB3 -0.04 -0.29 0.23 -0.04 1.80 1.67 1nqtG1 ARG 67 HG2 0.08 -0.03 0.06 -0.04 1.67 1.73 1nqtG1 ARG 67 HG3 0.03 0.10 -0.11 -0.04 1.67 1.66 1nqtG1 ARG 67 HD2 0.01 0.07 -0.08 -0.04 3.22 3.17 1nqtG1 ARG 67 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.10 1nqtG1 ASP 68 H -0.03 0.11 0.19 -0.55 8.40 8.12 1nqtG1 ASP 68 HA -0.07 0.24 0.61 -0.75 4.63 4.65 1nqtG1 ASP 68 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.78 1nqtG1 ASP 68 HB3 -0.03 0.09 0.05 -0.04 2.70 2.77 1nqtG1 ASP 69 H -0.06 -0.00 -0.01 -0.55 8.40 7.78 1nqtG1 ASP 69 HA -0.05 0.19 0.48 -0.75 4.63 4.49 1nqtG1 ASP 69 HB2 -0.03 0.08 0.17 -0.04 2.71 2.89 1nqtG1 ASP 69 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.73 1nqtG1 GLY 70 H -0.13 0.16 -0.93 -0.55 8.43 6.99 1nqtG1 GLY 70 HA2 -0.24 0.08 0.20 -0.51 4.01 3.54 1nqtG1 GLY 70 HA3 -0.12 0.14 0.44 -0.51 4.01 3.97 1nqtG1 SER 71 H -0.10 -0.08 -0.33 -0.55 8.46 7.41 1nqtG1 SER 71 HA 0.04 0.18 0.66 -0.75 4.49 4.61 1nqtG1 SER 71 HB2 0.05 0.10 0.07 -0.04 3.95 4.12 1nqtG1 SER 71 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 1nqtG1 TRP 72 H 0.30 0.16 0.19 -0.55 7.97 8.07 1nqtG1 TRP 72 HA -0.00 0.19 0.87 -0.75 4.62 4.92 1nqtG1 TRP 72 HB2 -0.00 -0.02 0.14 -0.04 3.23 3.31 1nqtG1 TRP 72 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.16 1nqtG1 TRP 72 HD1 -0.00 0.00 -0.09 -0.04 7.22 7.09 1nqtG1 TRP 72 HE1 0.01 0.01 -0.12 -0.04 10.20 10.06 1nqtG1 TRP 72 HE3 -0.00 -0.03 0.02 -0.04 7.59 7.54 1nqtG1 TRP 72 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1nqtG1 TRP 72 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1nqtG1 TRP 72 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.13 1nqtG1 GLU 73 H 0.19 0.50 0.32 -0.55 8.60 9.07 1nqtG1 GLU 73 HA 0.08 0.10 0.67 -0.75 4.29 4.40 1nqtG1 GLU 73 HB2 0.06 0.03 -0.11 -0.04 2.09 2.03 1nqtG1 GLU 73 HB3 0.05 -0.00 -0.06 -0.04 1.99 1.93 1nqtG1 GLU 73 HG2 -0.01 0.06 -0.40 -0.04 2.34 1.94 1nqtG1 GLU 73 HG3 0.02 -0.02 0.07 -0.04 2.34 2.38 1nqtG1 VAL 74 H 0.00 0.18 0.15 -0.55 8.24 8.02 1nqtG1 VAL 74 HA -0.06 0.19 0.81 -0.75 4.13 4.31 1nqtG1 VAL 74 HB -0.07 0.02 -0.08 -0.04 2.12 1.95 1nqtG1 VAL 74 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1nqtG1 VAL 74 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.90 1nqtG1 ILE 75 H -0.46 1.07 0.43 -0.55 8.25 8.74 1nqtG1 ILE 75 HA -0.29 0.16 0.96 -0.75 4.18 4.27 1nqtG1 ILE 75 HB -1.56 0.03 0.05 -0.04 1.89 0.37 1nqtG1 ILE 75 HG12 -0.31 0.01 -0.12 -0.04 1.49 1.03 1nqtG1 ILE 75 HG13 -0.33 -0.00 -0.21 -0.04 1.21 0.62 1nqtG1 ILE 75 HG23 -0.47 0.02 -0.19 -0.04 0.93 0.26 1nqtG1 ILE 75 HD13 -0.35 -0.01 -0.13 -0.04 0.88 0.35 1nqtG1 GLU 76 H -0.20 0.21 0.25 -0.55 8.60 8.31 1nqtG1 GLU 76 HA -0.13 0.44 1.19 -0.75 4.29 5.04 1nqtG1 GLU 76 HB2 -0.11 0.05 0.13 -0.04 2.09 2.11 1nqtG1 GLU 76 HB3 -0.09 -0.03 0.12 -0.04 1.99 1.96 1nqtG1 GLU 76 HG2 0.01 -0.11 -0.05 -0.04 2.34 2.15 1nqtG1 GLU 76 HG3 -0.19 0.01 -0.09 -0.04 2.34 2.02 1nqtG1 GLY 77 H -0.22 0.59 0.44 -0.55 8.43 8.69 1nqtG1 GLY 77 HA2 0.03 -0.04 0.68 -0.51 4.01 4.16 1nqtG1 GLY 77 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 1nqtG1 TYR 78 H 0.30 0.62 0.46 -0.55 8.29 9.12 1nqtG1 TYR 78 HA 0.04 0.33 0.99 -0.75 4.56 5.17 1nqtG1 TYR 78 HB2 0.02 -0.16 -0.12 -0.04 3.06 2.76 1nqtG1 TYR 78 HB3 -0.00 0.18 0.10 -0.04 2.98 3.21 1nqtG1 TYR 78 HD2 0.00 0.10 -0.08 -0.04 7.15 7.13 1nqtG1 TYR 78 HE2 0.00 0.04 -0.09 -0.04 6.85 6.75 1nqtG1 ARG 79 H 0.06 0.68 0.30 -0.55 8.46 8.96 1nqtG1 ARG 79 HA 0.14 0.25 1.01 -0.75 4.34 4.98 1nqtG1 ARG 79 HB2 0.06 -0.03 -0.14 -0.04 1.90 1.75 1nqtG1 ARG 79 HB3 -0.26 -0.05 0.07 -0.04 1.80 1.53 1nqtG1 ARG 79 HG2 0.26 0.08 -0.03 -0.04 1.67 1.94 1nqtG1 ARG 79 HG3 0.33 -0.02 -0.15 -0.04 1.67 1.78 1nqtG1 ARG 79 HD2 0.14 0.15 -0.06 -0.04 3.22 3.41 1nqtG1 ARG 79 HD3 0.12 -0.08 -0.07 -0.04 3.22 3.15 1nqtG1 ALA 80 H 0.11 0.62 0.30 -0.55 8.40 8.89 1nqtG1 ALA 80 HA 0.18 0.26 1.23 -0.75 4.34 5.26 1nqtG1 ALA 80 HB3 0.07 -0.03 -0.09 -0.04 1.41 1.31 1nqtG1 GLN 81 H 0.36 0.53 0.24 -0.55 8.47 9.05 1nqtG1 GLN 81 HA 0.11 0.16 1.06 -0.75 4.36 4.93 1nqtG1 GLN 81 HB2 0.29 -0.04 0.09 -0.04 2.15 2.44 1nqtG1 GLN 81 HB3 -0.10 0.13 -0.02 -0.04 2.02 1.99 1nqtG1 GLN 81 HG2 0.09 -0.04 -0.15 -0.04 2.40 2.26 1nqtG1 GLN 81 HG3 0.42 -0.07 -0.06 -0.04 2.39 2.64 1nqtG1 GLN 81 HE21 -0.57 0.17 0.04 -0.04 6.97 6.57 1nqtG1 GLN 81 HE22 -0.22 -0.06 -0.04 -0.04 7.69 7.32 1nqtG1 HIS 82 H 0.17 0.99 0.31 -0.55 8.41 9.34 1nqtG1 HIS 82 HA 0.09 -0.09 0.49 -0.75 4.63 4.36 1nqtG1 HIS 82 HB2 0.03 -0.17 -0.36 -0.04 3.26 2.72 1nqtG1 HIS 82 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.18 1nqtG1 HIS 82 HD2 0.08 -0.17 -0.14 -0.04 6.97 6.69 1nqtG1 HIS 82 HE1 -0.05 -0.09 -0.22 -0.04 7.75 7.34 1nqtG1 SER 83 H 0.14 0.16 0.13 -0.55 8.46 8.34 1nqtG1 SER 83 HA 0.05 0.33 0.99 -0.75 4.49 5.11 1nqtG1 SER 83 HB2 -0.09 0.17 0.02 -0.04 3.95 4.02 1nqtG1 SER 83 HB3 0.02 -0.08 0.08 -0.04 3.93 3.92 1nqtG1 HIS 84 H 0.15 0.19 0.09 -0.55 8.41 8.29 1nqtG1 HIS 84 HA -0.04 0.33 0.70 -0.75 4.63 4.87 1nqtG1 HIS 84 HB2 -0.01 -0.01 -0.04 -0.04 3.26 3.16 1nqtG1 HIS 84 HB3 -0.04 0.08 0.05 -0.04 3.20 3.24 1nqtG1 HIS 84 HD2 -0.08 0.00 -0.05 -0.04 6.97 6.80 1nqtG1 HIS 84 HE1 0.30 0.01 -0.22 -0.04 7.75 7.79 1nqtG1 GLN 85 H -0.05 0.02 -0.06 -0.55 8.47 7.83 1nqtG1 GLN 85 HA -0.30 0.07 0.23 -0.75 4.36 3.60 1nqtG1 GLN 85 HB2 -0.66 0.06 0.07 -0.04 2.15 1.58 1nqtG1 GLN 85 HB3 -0.26 -0.08 0.10 -0.04 2.02 1.73 1nqtG1 GLN 85 HG2 -0.12 0.06 -0.48 -0.04 2.40 1.82 1nqtG1 GLN 85 HG3 -0.12 0.06 -0.01 -0.04 2.39 2.28 1nqtG1 GLN 85 HE21 -0.04 0.03 -0.07 -0.04 6.97 6.85 1nqtG1 GLN 85 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1nqtG1 ARG 86 H -0.04 -0.00 -0.98 -0.55 8.46 6.89 1nqtG1 ARG 86 HA -0.03 0.12 0.72 -0.75 4.34 4.40 1nqtG1 ARG 86 HB2 -0.03 -0.10 -0.54 -0.04 1.90 1.19 1nqtG1 ARG 86 HB3 -0.02 0.29 -0.52 -0.04 1.80 1.51 1nqtG1 ARG 86 HG2 -0.06 -0.09 -0.41 -0.04 1.67 1.06 1nqtG1 ARG 86 HG3 -0.08 -0.03 -0.27 -0.04 1.67 1.24 1nqtG1 ARG 86 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 1nqtG1 ARG 86 HD3 -0.06 0.11 -0.14 -0.04 3.22 3.10 1nqtG1 THR 87 H 0.01 0.08 -0.02 -0.55 8.28 7.80 1nqtG1 THR 87 HA -0.01 -0.01 0.22 -0.75 4.39 3.84 1nqtG1 THR 87 HB 0.08 0.02 0.15 -0.04 4.32 4.53 1nqtG1 THR 87 HG23 0.02 0.06 -0.10 -0.04 1.22 1.16 1nqtG1 PRO 88 HA -0.17 0.50 0.68 -0.51 4.44 4.95 1nqtG1 PRO 88 HB2 -0.72 -0.12 -0.03 -0.04 2.28 1.37 1nqtG1 PRO 88 HB3 -0.15 0.06 -0.30 -0.04 2.02 1.59 1nqtG1 PRO 88 HG2 0.28 -0.05 0.03 -0.04 2.03 2.24 1nqtG1 PRO 88 HG3 0.24 0.07 0.05 -0.04 2.03 2.35 1nqtG1 PRO 88 HD2 0.11 0.22 0.01 -0.04 3.68 3.98 1nqtG1 PRO 88 HD3 0.11 -0.07 0.12 -0.04 3.65 3.77 1nqtG1 CYS 89 H -0.26 0.62 0.46 -0.55 8.50 8.77 1nqtG1 CYS 89 HA -0.18 0.05 0.61 -0.75 4.58 4.30 1nqtG1 CYS 89 HB2 -0.25 -0.11 0.11 -0.04 2.97 2.67 1nqtG1 CYS 89 HB3 -0.16 -0.10 -0.08 -0.04 2.97 2.59 1nqtG1 LYS 90 H -0.17 0.42 0.19 -0.55 8.42 8.30 1nqtG1 LYS 90 HA -0.34 0.22 0.87 -0.75 4.32 4.31 1nqtG1 LYS 90 HB2 -1.19 0.17 -0.19 -0.04 1.87 0.62 1nqtG1 LYS 90 HB3 -0.10 -0.11 -0.04 -0.04 1.79 1.50 1nqtG1 LYS 90 HG2 -0.01 -0.11 -0.18 -0.04 1.46 1.12 1nqtG1 LYS 90 HG3 -0.17 -0.10 -0.17 -0.04 1.46 0.98 1nqtG1 LYS 90 HD2 -0.55 0.30 0.09 -0.04 1.69 1.49 1nqtG1 LYS 90 HD3 -1.31 0.02 -0.15 -0.04 1.68 0.20 1nqtG1 LYS 90 HE2 -0.18 0.00 -0.14 -0.04 2.99 2.62 1nqtG1 LYS 90 HE3 -0.04 -0.11 -0.20 -0.04 2.99 2.59 1nqtG1 GLY 91 H -0.12 0.45 0.07 -0.55 8.43 8.29 1nqtG1 GLY 91 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 1nqtG1 GLY 91 HA3 -0.03 0.44 0.35 -0.51 4.01 4.25 1nqtG1 GLY 92 H -0.01 0.07 0.09 -0.55 8.43 8.03 1nqtG1 GLY 92 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1nqtG1 GLY 92 HA3 -0.00 0.00 0.14 -0.51 4.01 3.64 1nqtG1 ILE 93 H 0.02 0.32 0.13 -0.55 8.25 8.17 1nqtG1 ILE 93 HA 0.12 0.18 0.92 -0.75 4.18 4.64 1nqtG1 ILE 93 HB 0.04 -0.07 0.08 -0.04 1.89 1.90 1nqtG1 ILE 93 HG12 0.20 0.11 -0.17 -0.04 1.49 1.58 1nqtG1 ILE 93 HG13 0.08 0.06 -0.13 -0.04 1.21 1.19 1nqtG1 ILE 93 HG23 0.27 -0.03 -0.29 -0.04 0.93 0.84 1nqtG1 ILE 93 HD13 0.24 -0.00 -0.13 -0.04 0.88 0.95 1nqtG1 ARG 94 H 0.10 0.50 -0.02 -0.55 8.46 8.49 1nqtG1 ARG 94 HA 0.06 0.18 1.24 -0.75 4.34 5.07 1nqtG1 ARG 94 HB2 0.02 -0.00 -0.06 -0.04 1.90 1.82 1nqtG1 ARG 94 HB3 0.03 0.01 0.16 -0.04 1.80 1.96 1nqtG1 ARG 94 HG2 0.07 0.09 -0.55 -0.04 1.67 1.24 1nqtG1 ARG 94 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.54 1nqtG1 ARG 94 HD2 0.00 -0.05 -0.14 -0.04 3.22 2.99 1nqtG1 ARG 94 HD3 0.02 0.00 -0.15 -0.04 3.22 3.05 1nqtG1 TYR 95 H 0.19 0.16 0.04 -0.55 8.29 8.12 1nqtG1 TYR 95 HA -0.04 0.21 0.88 -0.75 4.56 4.86 1nqtG1 TYR 95 HB2 0.01 0.05 0.20 -0.04 3.06 3.28 1nqtG1 TYR 95 HB3 -0.00 0.06 0.04 -0.04 2.98 3.03 1nqtG1 TYR 95 HD2 -0.03 -0.12 -0.34 -0.04 7.15 6.62 1nqtG1 TYR 95 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 1nqtG1 SER 96 H 0.03 0.48 0.37 -0.55 8.46 8.79 1nqtG1 SER 96 HA 0.07 0.08 0.63 -0.75 4.49 4.52 1nqtG1 SER 96 HB2 0.06 0.11 -0.42 -0.04 3.95 3.65 1nqtG1 SER 96 HB3 0.04 -0.07 -0.25 -0.04 3.93 3.60 1nqtG1 THR 97 H 0.05 0.17 0.15 -0.55 8.28 8.10 1nqtG1 THR 97 HA 0.03 0.15 0.72 -0.75 4.39 4.53 1nqtG1 THR 97 HB 0.04 0.02 0.03 -0.04 4.32 4.37 1nqtG1 THR 97 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1nqtG1 ASP 98 H 0.04 -0.02 -0.09 -0.55 8.40 7.78 1nqtG1 ASP 98 HA 0.04 0.28 0.74 -0.75 4.63 4.93 1nqtG1 ASP 98 HB2 0.04 -0.02 0.11 -0.04 2.71 2.81 1nqtG1 ASP 98 HB3 0.05 0.06 0.12 -0.04 2.70 2.89 1nqtG1 VAL 99 H 0.02 0.23 -0.57 -0.55 8.24 7.36 1nqtG1 VAL 99 HA -0.05 0.11 0.72 -0.75 4.13 4.15 1nqtG1 VAL 99 HB -0.02 -0.02 -0.08 -0.04 2.12 1.96 1nqtG1 VAL 99 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 1nqtG1 VAL 99 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 1nqtG1 SER 100 H -0.16 0.16 0.12 -0.55 8.46 8.03 1nqtG1 SER 100 HA -0.23 0.28 0.91 -0.75 4.49 4.70 1nqtG1 SER 100 HB2 -0.04 -0.12 -0.07 -0.04 3.95 3.68 1nqtG1 SER 100 HB3 -0.02 0.19 -0.13 -0.04 3.93 3.93 1nqtG1 VAL 101 H -0.51 0.31 0.10 -0.55 8.24 7.60 1nqtG1 VAL 101 HA -0.58 0.09 0.27 -0.75 4.13 3.16 1nqtG1 VAL 101 HB -0.12 0.03 -0.05 -0.04 2.12 1.94 1nqtG1 VAL 101 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 1nqtG1 VAL 101 HG23 -0.19 0.02 0.06 -0.04 0.95 0.81 1nqtG1 ASP 102 H -0.14 0.09 -0.34 -0.55 8.40 7.46 1nqtG1 ASP 102 HA -0.35 0.17 0.39 -0.75 4.63 4.08 1nqtG1 ASP 102 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 1nqtG1 ASP 102 HB3 0.08 -0.02 -0.02 -0.04 2.70 2.69 1nqtG1 GLU 103 H -0.23 0.77 -0.33 -0.55 8.60 8.26 1nqtG1 GLU 103 HA -0.78 0.07 0.72 -0.75 4.29 3.55 1nqtG1 GLU 103 HB2 -0.40 -0.01 0.09 -0.04 2.09 1.72 1nqtG1 GLU 103 HB3 -0.34 -0.07 0.17 -0.04 1.99 1.71 1nqtG1 GLU 103 HG2 -0.59 0.00 -0.09 -0.04 2.34 1.62 1nqtG1 GLU 103 HG3 -2.16 -0.05 0.06 -0.04 2.34 0.16 1nqtG1 VAL 104 H -0.25 0.42 0.01 -0.55 8.24 7.86 1nqtG1 VAL 104 HA -0.13 0.01 0.23 -0.75 4.13 3.48 1nqtG1 VAL 104 HB -0.03 -0.00 -0.25 -0.04 2.12 1.80 1nqtG1 VAL 104 HG13 -0.12 0.03 -0.22 -0.04 0.97 0.62 1nqtG1 VAL 104 HG23 -0.07 0.09 -0.13 -0.04 0.95 0.80 1nqtG1 LYS 105 H -0.20 0.55 -0.11 -0.55 8.42 8.11 1nqtG1 LYS 105 HA -0.04 0.06 0.21 -0.75 4.32 3.79 1nqtG1 LYS 105 HB2 -0.46 -0.07 0.05 -0.04 1.87 1.34 1nqtG1 LYS 105 HB3 -0.36 0.03 -0.10 -0.04 1.79 1.32 1nqtG1 LYS 105 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 1nqtG1 LYS 105 HG3 -0.09 0.04 -0.01 -0.04 1.46 1.36 1nqtG1 LYS 105 HD2 -0.13 -0.12 -0.16 -0.04 1.69 1.24 1nqtG1 LYS 105 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.54 1nqtG1 LYS 105 HE2 0.10 0.01 -0.06 -0.04 2.99 3.00 1nqtG1 LYS 105 HE3 0.07 0.08 -0.07 -0.04 2.99 3.03 1nqtG1 ALA 106 H -0.40 0.18 -0.66 -0.55 8.40 6.97 1nqtG1 ALA 106 HA 0.15 0.05 0.39 -0.75 4.34 4.17 1nqtG1 ALA 106 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1nqtG1 LEU 107 H -0.14 0.62 0.06 -0.55 8.37 8.36 1nqtG1 LEU 107 HA 0.02 -0.07 0.43 -0.75 4.35 3.97 1nqtG1 LEU 107 HB2 -0.09 0.09 0.15 -0.04 1.64 1.75 1nqtG1 LEU 107 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1nqtG1 LEU 107 HG -0.20 0.03 -0.02 -0.04 1.64 1.40 1nqtG1 LEU 107 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1nqtG1 LEU 107 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1nqtG1 ALA 108 H -0.04 0.75 -0.19 -0.55 8.40 8.37 1nqtG1 ALA 108 HA -0.00 0.08 0.20 -0.75 4.34 3.86 1nqtG1 ALA 108 HB3 0.05 0.02 -0.19 -0.04 1.41 1.25 1nqtG1 SER 109 H -0.09 0.57 -0.18 -0.55 8.46 8.22 1nqtG1 SER 109 HA -1.24 0.03 0.35 -0.75 4.49 2.88 1nqtG1 SER 109 HB2 -0.23 0.04 0.03 -0.04 3.95 3.74 1nqtG1 SER 109 HB3 -0.13 0.09 0.16 -0.04 3.93 4.01 1nqtG1 LEU 110 H 0.08 0.49 -0.09 -0.55 8.37 8.31 1nqtG1 LEU 110 HA 0.35 -0.06 0.38 -0.75 4.35 4.26 1nqtG1 LEU 110 HB2 0.19 -0.08 0.12 -0.04 1.64 1.83 1nqtG1 LEU 110 HB3 0.08 0.27 0.25 -0.04 1.64 2.20 1nqtG1 LEU 110 HG 0.07 0.07 -0.17 -0.04 1.64 1.57 1nqtG1 LEU 110 HD13 0.15 -0.04 0.03 -0.04 0.93 1.03 1nqtG1 LEU 110 HD23 0.11 -0.04 -0.00 -0.04 0.89 0.92 1nqtG1 MET 111 H 0.01 0.65 -0.09 -0.55 8.47 8.49 1nqtG1 MET 111 HA 0.00 -0.08 0.34 -0.75 4.52 4.03 1nqtG1 MET 111 HB2 -0.01 0.11 0.32 -0.04 2.15 2.54 1nqtG1 MET 111 HB3 -0.02 0.02 0.15 -0.04 2.03 2.14 1nqtG1 MET 111 HG2 -0.00 -0.12 0.08 -0.04 2.63 2.54 1nqtG1 MET 111 HG3 -0.01 0.05 0.22 -0.04 2.56 2.77 1nqtG1 MET 111 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 1nqtG1 THR 112 H -0.11 0.49 0.00 -0.55 8.28 8.12 1nqtG1 THR 112 HA -0.08 0.08 0.37 -0.75 4.39 4.01 1nqtG1 THR 112 HB -0.05 -0.05 0.23 -0.04 4.32 4.41 1nqtG1 THR 112 HG23 0.10 0.06 0.25 -0.04 1.22 1.58 1nqtG1 TYR 113 H -0.36 0.41 -0.12 -0.55 8.29 7.67 1nqtG1 TYR 113 HA 0.02 0.02 0.45 -0.75 4.56 4.30 1nqtG1 TYR 113 HB2 -0.05 0.04 0.20 -0.04 3.06 3.21 1nqtG1 TYR 113 HB3 -0.10 -0.07 0.06 -0.04 2.98 2.83 1nqtG1 TYR 113 HD2 0.11 -0.04 -0.06 -0.04 7.15 7.11 1nqtG1 TYR 113 HE2 -0.06 -0.04 -0.10 -0.04 6.85 6.61 1nqtG1 LYS 114 H 0.06 0.68 0.12 -0.55 8.42 8.72 1nqtG1 LYS 114 HA -0.02 0.08 0.40 -0.75 4.32 4.02 1nqtG1 LYS 114 HB2 0.00 -0.15 0.08 -0.04 1.87 1.77 1nqtG1 LYS 114 HB3 -0.01 0.05 0.07 -0.04 1.79 1.87 1nqtG1 LYS 114 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1nqtG1 LYS 114 HG3 -0.03 0.22 -0.02 -0.04 1.46 1.59 1nqtG1 LYS 114 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.54 1nqtG1 LYS 114 HD3 -0.04 -0.08 -0.10 -0.04 1.68 1.42 1nqtG1 LYS 114 HE2 -0.01 0.09 -0.32 -0.04 2.99 2.71 1nqtG1 LYS 114 HE3 0.01 -0.06 -0.17 -0.04 2.99 2.72 1nqtG1 CYS 115 H -0.04 0.58 -0.44 -0.55 8.50 8.05 1nqtG1 CYS 115 HA -0.09 -0.07 0.45 -0.75 4.58 4.11 1nqtG1 CYS 115 HB2 -0.06 0.16 0.15 -0.04 2.97 3.17 1nqtG1 CYS 115 HB3 -0.12 0.26 0.07 -0.04 2.97 3.14 1nqtG1 ALA 116 H -0.04 0.48 0.07 -0.55 8.40 8.37 1nqtG1 ALA 116 HA -0.04 0.03 0.40 -0.75 4.34 3.97 1nqtG1 ALA 116 HB3 0.03 0.01 0.17 -0.04 1.41 1.58 1nqtG1 VAL 117 H 0.00 0.45 -0.25 -0.55 8.24 7.89 1nqtG1 VAL 117 HA 0.02 -0.01 0.22 -0.75 4.13 3.61 1nqtG1 VAL 117 HB 0.04 0.11 0.06 -0.04 2.12 2.29 1nqtG1 VAL 117 HG13 0.16 -0.05 -0.12 -0.04 0.97 0.91 1nqtG1 VAL 117 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.88 1nqtG1 VAL 118 H -0.03 0.33 -0.27 -0.55 8.24 7.72 1nqtG1 VAL 118 HA -0.01 0.13 0.76 -0.75 4.13 4.25 1nqtG1 VAL 118 HB -0.07 -0.08 0.14 -0.04 2.12 2.07 1nqtG1 VAL 118 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1nqtG1 VAL 118 HG23 -0.10 0.06 0.09 -0.04 0.95 0.95 1nqtG1 ASP 119 H -0.05 0.51 -0.52 -0.55 8.40 7.80 1nqtG1 ASP 119 HA -0.09 0.05 0.28 -0.75 4.63 4.12 1nqtG1 ASP 119 HB2 -0.03 0.01 -0.31 -0.04 2.71 2.33 1nqtG1 ASP 119 HB3 -0.05 -0.06 0.17 -0.04 2.70 2.72 1nqtG1 VAL 120 H -0.19 0.63 -0.30 -0.55 8.24 7.83 1nqtG1 VAL 120 HA -0.74 0.14 0.76 -0.75 4.13 3.53 1nqtG1 VAL 120 HB -0.27 -0.04 0.10 -0.04 2.12 1.86 1nqtG1 VAL 120 HG13 -0.79 -0.07 -0.30 -0.04 0.97 -0.23 1nqtG1 VAL 120 HG23 -0.34 0.02 -0.06 -0.04 0.95 0.53 1nqtG1 PRO 121 HA -0.23 0.11 0.31 -0.51 4.44 4.11 1nqtG1 PRO 121 HB2 -0.12 0.01 0.17 -0.04 2.28 2.30 1nqtG1 PRO 121 HB3 -0.16 0.01 0.05 -0.04 2.02 1.88 1nqtG1 PRO 121 HG2 -0.66 0.03 -0.01 -0.04 2.03 1.35 1nqtG1 PRO 121 HG3 -0.20 -0.01 0.06 -0.04 2.03 1.85 1nqtG1 PRO 121 HD2 -1.86 0.00 0.17 -0.04 3.68 1.95 1nqtG1 PRO 121 HD3 -0.69 0.32 0.27 -0.04 3.65 3.51 1nqtG1 PHE 122 H -0.25 0.56 -0.12 -0.55 8.34 7.98 1nqtG1 PHE 122 HA -0.23 0.40 0.79 -0.75 4.62 4.82 1nqtG1 PHE 122 HB2 -0.22 -0.12 -0.14 -0.04 3.15 2.63 1nqtG1 PHE 122 HB3 -0.23 -0.04 0.00 -0.04 3.06 2.76 1nqtG1 PHE 122 HD2 -0.32 0.11 -0.12 -0.04 7.28 6.90 1nqtG1 PHE 122 HE2 -0.92 -0.05 -0.15 -0.04 7.38 6.23 1nqtG1 PHE 122 HZ -0.89 -0.04 -0.05 -0.04 7.32 6.31 1nqtG1 GLY 123 H -0.02 0.45 0.01 -0.55 8.43 8.32 1nqtG1 GLY 123 HA2 -0.01 0.01 0.82 -0.51 4.01 4.32 1nqtG1 GLY 123 HA3 -0.03 0.25 0.24 -0.51 4.01 3.97 1nqtG1 GLY 124 H -0.00 0.05 0.21 -0.55 8.43 8.14 1nqtG1 GLY 124 HA2 -0.02 0.09 0.42 -0.51 4.01 4.00 1nqtG1 GLY 124 HA3 0.00 0.07 0.50 -0.51 4.01 4.08 1nqtG1 ALA 125 H -0.02 0.41 0.34 -0.55 8.40 8.59 1nqtG1 ALA 125 HA 0.06 0.33 0.97 -0.75 4.34 4.94 1nqtG1 ALA 125 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.15 1nqtG1 LYS 126 H 0.07 0.43 0.33 -0.55 8.42 8.69 1nqtG1 LYS 126 HA 0.02 0.15 0.47 -0.75 4.32 4.21 1nqtG1 LYS 126 HB2 -0.00 0.11 -0.22 -0.04 1.87 1.72 1nqtG1 LYS 126 HB3 -0.00 -0.06 -0.10 -0.04 1.79 1.58 1nqtG1 LYS 126 HG2 -0.05 -0.09 -0.03 -0.04 1.46 1.25 1nqtG1 LYS 126 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1nqtG1 LYS 126 HD2 0.01 0.22 0.05 -0.04 1.69 1.93 1nqtG1 LYS 126 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1nqtG1 LYS 126 HE2 -0.03 -0.08 -0.06 -0.04 2.99 2.78 1nqtG1 LYS 126 HE3 0.01 0.28 -0.01 -0.04 2.99 3.23 1nqtG1 ALA 127 H 0.06 0.27 0.23 -0.55 8.40 8.41 1nqtG1 ALA 127 HA 0.16 0.19 0.90 -0.75 4.34 4.83 1nqtG1 ALA 127 HB3 0.25 0.03 0.09 -0.04 1.41 1.75 1nqtG1 GLY 128 H 0.19 0.74 0.36 -0.55 8.43 9.17 1nqtG1 GLY 128 HA2 0.06 0.16 0.84 -0.51 4.01 4.55 1nqtG1 GLY 128 HA3 0.06 -0.10 0.31 -0.51 4.01 3.78 1nqtG1 VAL 129 H -0.02 0.67 0.27 -0.55 8.24 8.61 1nqtG1 VAL 129 HA -0.12 0.22 1.19 -0.75 4.13 4.68 1nqtG1 VAL 129 HB -0.68 -0.09 0.10 -0.04 2.12 1.41 1nqtG1 VAL 129 HG13 -0.41 0.03 -0.20 -0.04 0.97 0.35 1nqtG1 VAL 129 HG23 -0.74 -0.02 -0.30 -0.04 0.95 -0.15 1nqtG1 LYS 130 H 0.03 0.17 0.06 -0.55 8.42 8.12 1nqtG1 LYS 130 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1nqtG1 LYS 130 HB2 0.10 -0.04 0.13 -0.04 1.87 2.02 1nqtG1 LYS 130 HB3 -0.02 -0.02 0.30 -0.04 1.79 2.01 1nqtG1 LYS 130 HG2 0.03 -0.01 0.09 -0.04 1.46 1.53 1nqtG1 LYS 130 HG3 0.02 -0.01 0.08 -0.04 1.46 1.52 1nqtG1 LYS 130 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 1nqtG1 LYS 130 HD3 0.11 -0.00 0.06 -0.04 1.68 1.81 1nqtG1 LYS 130 HE2 0.05 0.00 0.06 -0.04 2.99 3.06 1nqtG1 LYS 130 HE3 0.07 -0.04 0.05 -0.04 2.99 3.02 1nqtG1 ILE 131 H -0.02 0.77 0.55 -0.55 8.25 9.00 1nqtG1 ILE 131 HA 0.05 -0.01 0.41 -0.75 4.18 3.88 1nqtG1 ILE 131 HB -0.28 0.08 -0.54 -0.04 1.89 1.11 1nqtG1 ILE 131 HG12 -0.02 -0.09 0.02 -0.04 1.49 1.36 1nqtG1 ILE 131 HG13 -0.07 0.17 0.26 -0.04 1.21 1.53 1nqtG1 ILE 131 HG23 -0.26 -0.05 -0.31 -0.04 0.93 0.28 1nqtG1 ILE 131 HD13 -0.55 -0.01 -0.09 -0.04 0.88 0.18 1nqtG1 ASN 132 H 0.27 0.24 0.03 -0.55 8.53 8.52 1nqtG1 ASN 132 HA 0.12 0.20 0.80 -0.75 4.76 5.12 1nqtG1 ASN 132 HB2 0.08 -0.01 -0.02 -0.04 2.88 2.89 1nqtG1 ASN 132 HB3 0.09 0.03 0.11 -0.04 2.79 2.97 1nqtG1 ASN 132 HD21 0.05 0.04 0.03 -0.04 7.03 7.10 1nqtG1 ASN 132 HD22 0.05 -0.05 0.02 -0.04 7.74 7.72 1nqtG1 PRO 133 HA 0.31 0.07 0.39 -0.51 4.44 4.70 1nqtG1 PRO 133 HB2 0.13 0.02 0.09 -0.04 2.28 2.48 1nqtG1 PRO 133 HB3 0.18 0.04 0.10 -0.04 2.02 2.30 1nqtG1 PRO 133 HG2 0.14 0.16 0.17 -0.04 2.03 2.46 1nqtG1 PRO 133 HG3 0.31 0.03 0.07 -0.04 2.03 2.40 1nqtG1 PRO 133 HD2 0.12 0.05 0.20 -0.04 3.68 4.01 1nqtG1 PRO 133 HD3 0.16 0.30 0.11 -0.04 3.65 4.18 1nqtG1 LYS 134 H 0.11 0.11 -0.17 -0.55 8.42 7.91 1nqtG1 LYS 134 HA 0.07 0.09 0.31 -0.75 4.32 4.03 1nqtG1 LYS 134 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1nqtG1 LYS 134 HB3 0.04 0.02 -0.05 -0.04 1.79 1.76 1nqtG1 LYS 134 HG2 0.02 0.03 0.08 -0.04 1.46 1.55 1nqtG1 LYS 134 HG3 0.04 0.01 0.09 -0.04 1.46 1.55 1nqtG1 LYS 134 HD2 0.04 -0.02 0.03 -0.04 1.69 1.69 1nqtG1 LYS 134 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1nqtG1 LYS 134 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1nqtG1 LYS 134 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1nqtG1 ASN 135 H 0.06 0.38 -0.79 -0.55 8.53 7.64 1nqtG1 ASN 135 HA -0.12 0.17 0.87 -0.75 4.76 4.93 1nqtG1 ASN 135 HB2 -0.41 0.05 0.05 -0.04 2.88 2.53 1nqtG1 ASN 135 HB3 -0.30 -0.03 0.16 -0.04 2.79 2.58 1nqtG1 ASN 135 HD21 -0.02 -0.02 -0.15 -0.04 7.03 6.80 1nqtG1 ASN 135 HD22 -0.05 0.18 -0.34 -0.04 7.74 7.49 1nqtG1 TYR 136 H 0.12 0.91 0.15 -0.55 8.29 8.92 1nqtG1 TYR 136 HA 0.01 0.14 1.03 -0.75 4.56 4.98 1nqtG1 TYR 136 HB2 0.06 0.03 0.02 -0.04 3.06 3.12 1nqtG1 TYR 136 HB3 0.02 -0.15 -0.01 -0.04 2.98 2.80 1nqtG1 TYR 136 HD2 0.00 -0.00 -0.08 -0.04 7.15 7.03 1nqtG1 TYR 136 HE2 -0.03 -0.13 -0.06 -0.04 6.85 6.59 1nqtG1 THR 137 H 0.12 0.05 0.18 -0.55 8.28 8.08 1nqtG1 THR 137 HA 0.07 0.22 0.48 -0.75 4.39 4.41 1nqtG1 THR 137 HB 0.05 -0.43 0.20 -0.04 4.32 4.09 1nqtG1 THR 137 HG23 0.03 -0.15 0.13 -0.04 1.22 1.18 1nqtG1 ASP 138 H 0.08 0.25 0.18 -0.55 8.40 8.36 1nqtG1 ASP 138 HA 0.19 0.12 0.41 -0.75 4.63 4.60 1nqtG1 ASP 138 HB2 0.10 0.01 0.05 -0.04 2.71 2.83 1nqtG1 ASP 138 HB3 0.21 0.04 0.09 -0.04 2.70 2.99 1nqtG1 ASN 139 H 0.04 -0.07 -0.39 -0.55 8.53 7.56 1nqtG1 ASN 139 HA -0.09 0.20 0.57 -0.75 4.76 4.68 1nqtG1 ASN 139 HB2 -0.01 0.05 0.07 -0.04 2.88 2.94 1nqtG1 ASN 139 HB3 -0.01 -0.16 0.13 -0.04 2.79 2.71 1nqtG1 ASN 139 HD21 -0.06 0.09 -0.05 -0.04 7.03 6.97 1nqtG1 ASN 139 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.61 1nqtG1 GLU 140 H 0.02 -0.05 -0.03 -0.55 8.60 7.99 1nqtG1 GLU 140 HA -0.03 0.13 0.25 -0.75 4.29 3.89 1nqtG1 GLU 140 HB2 0.19 -0.03 0.12 -0.04 2.09 2.32 1nqtG1 GLU 140 HB3 0.13 0.12 0.06 -0.04 1.99 2.26 1nqtG1 GLU 140 HG2 0.01 0.11 0.06 -0.04 2.34 2.47 1nqtG1 GLU 140 HG3 0.03 -0.09 0.17 -0.04 2.34 2.41 1nqtG1 LEU 141 H 0.09 0.67 -0.41 -0.55 8.37 8.17 1nqtG1 LEU 141 HA 0.05 0.02 0.37 -0.75 4.35 4.03 1nqtG1 LEU 141 HB2 0.21 0.13 0.05 -0.04 1.64 1.99 1nqtG1 LEU 141 HB3 0.35 -0.03 -0.08 -0.04 1.64 1.84 1nqtG1 LEU 141 HG 0.22 0.05 -0.07 -0.04 1.64 1.81 1nqtG1 LEU 141 HD13 0.22 -0.03 -0.02 -0.04 0.93 1.07 1nqtG1 LEU 141 HD23 0.25 -0.02 -0.01 -0.04 0.89 1.07 1nqtG1 GLU 142 H -0.23 0.33 -0.30 -0.55 8.60 7.85 1nqtG1 GLU 142 HA -0.67 -0.04 0.32 -0.75 4.29 3.15 1nqtG1 GLU 142 HB2 -1.84 0.05 0.15 -0.04 2.09 0.40 1nqtG1 GLU 142 HB3 -0.70 0.09 0.13 -0.04 1.99 1.47 1nqtG1 GLU 142 HG2 -0.90 0.00 -0.19 -0.04 2.34 1.22 1nqtG1 GLU 142 HG3 -3.48 -0.05 0.01 -0.04 2.34 -1.22 1nqtG1 LYS 143 H -0.19 0.42 -0.18 -0.55 8.42 7.90 1nqtG1 LYS 143 HA -0.10 0.02 0.29 -0.75 4.32 3.77 1nqtG1 LYS 143 HB2 -0.07 0.03 0.07 -0.04 1.87 1.85 1nqtG1 LYS 143 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.70 1nqtG1 LYS 143 HG2 -0.08 0.02 0.01 -0.04 1.46 1.36 1nqtG1 LYS 143 HG3 -0.12 -0.03 -0.05 -0.04 1.46 1.22 1nqtG1 LYS 143 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 1nqtG1 LYS 143 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.54 1nqtG1 LYS 143 HE2 -0.08 -0.10 -0.16 -0.04 2.99 2.61 1nqtG1 LYS 143 HE3 -0.07 0.00 -0.07 -0.04 2.99 2.82 1nqtG1 ILE 144 H -0.02 0.44 -0.39 -0.55 8.25 7.74 1nqtG1 ILE 144 HA 0.14 0.04 0.30 -0.75 4.18 3.91 1nqtG1 ILE 144 HB 0.03 0.10 0.24 -0.04 1.89 2.22 1nqtG1 ILE 144 HG12 -0.17 -0.02 -0.06 -0.04 1.49 1.19 1nqtG1 ILE 144 HG13 -0.13 0.35 0.06 -0.04 1.21 1.45 1nqtG1 ILE 144 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.60 1nqtG1 ILE 144 HD13 -0.62 -0.04 -0.10 -0.04 0.88 0.08 1nqtG1 THR 145 H 0.22 0.46 0.07 -0.55 8.28 8.48 1nqtG1 THR 145 HA 0.33 -0.05 0.23 -0.75 4.39 4.15 1nqtG1 THR 145 HB 0.38 -0.07 -0.00 -0.04 4.32 4.59 1nqtG1 THR 145 HG23 0.50 0.08 0.03 -0.04 1.22 1.79 1nqtG1 ARG 146 H 0.08 0.61 -0.43 -0.55 8.46 8.18 1nqtG1 ARG 146 HA 0.11 0.02 0.45 -0.75 4.34 4.18 1nqtG1 ARG 146 HB2 -0.01 0.07 -0.05 -0.04 1.90 1.87 1nqtG1 ARG 146 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 1nqtG1 ARG 146 HG2 0.07 -0.04 -0.10 -0.04 1.67 1.56 1nqtG1 ARG 146 HG3 -0.04 0.34 0.01 -0.04 1.67 1.94 1nqtG1 ARG 146 HD2 -0.45 -0.11 -0.16 -0.04 3.22 2.45 1nqtG1 ARG 146 HD3 -0.17 -0.01 -0.21 -0.04 3.22 2.79 1nqtG1 ARG 147 H 0.10 0.85 0.02 -0.55 8.46 8.87 1nqtG1 ARG 147 HA 0.00 0.07 0.70 -0.75 4.34 4.36 1nqtG1 ARG 147 HB2 0.15 0.27 0.23 -0.04 1.90 2.51 1nqtG1 ARG 147 HB3 0.16 -0.07 -0.05 -0.04 1.80 1.80 1nqtG1 ARG 147 HG2 0.07 -0.04 0.07 -0.04 1.67 1.73 1nqtG1 ARG 147 HG3 0.17 0.17 0.08 -0.04 1.67 2.06 1nqtG1 ARG 147 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1nqtG1 ARG 147 HD3 0.01 -0.05 0.13 -0.04 3.22 3.27 1nqtG1 PHE 148 H 0.09 0.53 -0.09 -0.55 8.34 8.32 1nqtG1 PHE 148 HA -0.82 0.03 0.31 -0.75 4.62 3.38 1nqtG1 PHE 148 HB2 -0.14 -0.01 -0.12 -0.04 3.15 2.83 1nqtG1 PHE 148 HB3 -0.02 0.12 0.03 -0.04 3.06 3.14 1nqtG1 PHE 148 HD2 -0.22 0.02 -0.18 -0.04 7.28 6.86 1nqtG1 PHE 148 HE2 0.03 -0.02 -0.21 -0.04 7.38 7.14 1nqtG1 PHE 148 HZ 0.04 0.11 -0.14 -0.04 7.32 7.29 1nqtG1 THR 149 H 0.10 0.67 -0.08 -0.55 8.28 8.42 1nqtG1 THR 149 HA -0.08 0.00 0.24 -0.75 4.39 3.80 1nqtG1 THR 149 HB 0.06 0.09 0.01 -0.04 4.32 4.44 1nqtG1 THR 149 HG23 0.11 0.02 -0.10 -0.04 1.22 1.20 1nqtG1 MET 150 H -0.05 0.27 -0.63 -0.55 8.47 7.52 1nqtG1 MET 150 HA -0.01 0.01 0.43 -0.75 4.52 4.19 1nqtG1 MET 150 HB2 -0.05 0.13 0.14 -0.04 2.15 2.33 1nqtG1 MET 150 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.94 1nqtG1 MET 150 HG2 0.00 -0.09 0.01 -0.04 2.63 2.51 1nqtG1 MET 150 HG3 -0.00 0.18 0.16 -0.04 2.56 2.86 1nqtG1 MET 150 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 1nqtG1 GLU 151 H -0.20 0.52 -0.08 -0.55 8.60 8.30 1nqtG1 GLU 151 HA -0.08 0.04 0.41 -0.75 4.29 3.90 1nqtG1 GLU 151 HB2 -0.32 0.02 0.03 -0.04 2.09 1.79 1nqtG1 GLU 151 HB3 -0.13 -0.02 -0.01 -0.04 1.99 1.79 1nqtG1 GLU 151 HG2 -0.16 0.18 0.09 -0.04 2.34 2.40 1nqtG1 GLU 151 HG3 -0.14 -0.03 -0.01 -0.04 2.34 2.11 1nqtG1 LEU 152 H -0.33 0.66 -0.24 -0.55 8.37 7.92 1nqtG1 LEU 152 HA -0.20 -0.00 0.24 -0.75 4.35 3.64 1nqtG1 LEU 152 HB2 -0.75 0.11 -0.09 -0.04 1.64 0.86 1nqtG1 LEU 152 HB3 -0.24 0.17 -0.07 -0.04 1.64 1.46 1nqtG1 LEU 152 HG -0.05 -0.12 -0.43 -0.04 1.64 1.00 1nqtG1 LEU 152 HD13 -0.47 -0.02 -0.15 -0.04 0.93 0.25 1nqtG1 LEU 152 HD23 -0.23 -0.00 -0.20 -0.04 0.89 0.41 1nqtG1 ALA 153 H -0.05 0.41 -0.35 -0.55 8.40 7.86 1nqtG1 ALA 153 HA 0.06 0.06 0.66 -0.75 4.34 4.37 1nqtG1 ALA 153 HB3 0.13 0.02 0.16 -0.04 1.41 1.68 1nqtG1 LYS 154 H -0.01 0.66 0.11 -0.55 8.42 8.63 1nqtG1 LYS 154 HA 0.00 0.01 0.34 -0.75 4.32 3.91 1nqtG1 LYS 154 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1nqtG1 LYS 154 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 1nqtG1 LYS 154 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 1nqtG1 LYS 154 HG3 -0.02 0.06 0.14 -0.04 1.46 1.60 1nqtG1 LYS 154 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1nqtG1 LYS 154 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1nqtG1 LYS 154 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1nqtG1 LYS 154 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1nqtG1 LYS 155 H 0.05 0.10 -1.05 -0.55 8.42 6.97 1nqtG1 LYS 155 HA 0.05 0.15 0.80 -0.75 4.32 4.57 1nqtG1 LYS 155 HB2 0.12 0.03 -0.04 -0.04 1.87 1.93 1nqtG1 LYS 155 HB3 0.14 -0.06 0.13 -0.04 1.79 1.95 1nqtG1 LYS 155 HG2 0.01 -0.07 -0.72 -0.04 1.46 0.64 1nqtG1 LYS 155 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.27 1nqtG1 LYS 155 HD2 0.04 -0.07 0.02 -0.04 1.69 1.65 1nqtG1 LYS 155 HD3 0.03 0.10 0.08 -0.04 1.68 1.86 1nqtG1 LYS 155 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1nqtG1 LYS 155 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1nqtG1 GLY 156 H 0.03 0.57 0.16 -0.55 8.43 8.64 1nqtG1 GLY 156 HA2 -0.08 0.01 0.37 -0.51 4.01 3.81 1nqtG1 GLY 156 HA3 -0.16 0.07 0.46 -0.51 4.01 3.87 1nqtG1 PHE 157 H 0.10 0.75 0.24 -0.55 8.34 8.88 1nqtG1 PHE 157 HA -0.10 0.21 0.89 -0.75 4.62 4.86 1nqtG1 PHE 157 HB2 -0.12 0.08 0.02 -0.04 3.15 3.09 1nqtG1 PHE 157 HB3 -0.10 -0.11 0.07 -0.04 3.06 2.88 1nqtG1 PHE 157 HD2 -0.04 -0.03 -0.30 -0.04 7.28 6.87 1nqtG1 PHE 157 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 1nqtG1 PHE 157 HZ 0.08 -0.07 -0.15 -0.04 7.32 7.13 1nqtG1 ILE 158 H -0.04 0.28 -0.02 -0.55 8.25 7.92 1nqtG1 ILE 158 HA -0.12 0.16 0.47 -0.75 4.18 3.94 1nqtG1 ILE 158 HB -0.08 0.03 -0.10 -0.04 1.89 1.70 1nqtG1 ILE 158 HG12 -0.06 -0.06 -0.11 -0.04 1.49 1.23 1nqtG1 ILE 158 HG13 -0.40 0.05 -0.40 -0.04 1.21 0.41 1nqtG1 ILE 158 HG23 0.00 0.01 -0.34 -0.04 0.93 0.57 1nqtG1 ILE 158 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.61 1nqtG1 GLY 159 H -0.21 0.67 0.11 -0.55 8.43 8.45 1nqtG1 GLY 159 HA2 -0.45 0.06 0.42 -0.51 4.01 3.53 1nqtG1 GLY 159 HA3 -0.09 -0.02 0.49 -0.51 4.01 3.87 1nqtG1 PRO 160 HA 0.14 0.28 0.14 -0.51 4.44 4.49 1nqtG1 PRO 160 HB2 0.08 0.04 -0.09 -0.04 2.28 2.27 1nqtG1 PRO 160 HB3 0.05 -0.06 -0.13 -0.04 2.02 1.83 1nqtG1 PRO 160 HG2 0.08 -0.01 -0.10 -0.04 2.03 1.97 1nqtG1 PRO 160 HG3 0.12 0.01 -0.15 -0.04 2.03 1.98 1nqtG1 PRO 160 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1nqtG1 PRO 160 HD3 -0.42 0.10 0.17 -0.04 3.65 3.46 1nqtG1 GLY 161 H 0.03 -0.19 -0.69 -0.55 8.43 7.04 1nqtG1 GLY 161 HA2 0.21 0.22 0.78 -0.51 4.01 4.71 1nqtG1 GLY 161 HA3 0.08 -0.07 0.15 -0.51 4.01 3.66 1nqtG1 ILE 162 H -0.04 -0.17 -0.15 -0.55 8.25 7.34 1nqtG1 ILE 162 HA -0.11 0.17 0.58 -0.75 4.18 4.07 1nqtG1 ILE 162 HB -0.13 -0.22 0.01 -0.04 1.89 1.50 1nqtG1 ILE 162 HG12 -0.09 0.05 -0.06 -0.04 1.49 1.35 1nqtG1 ILE 162 HG13 -0.05 -0.14 -0.04 -0.04 1.21 0.94 1nqtG1 ILE 162 HG23 -0.27 0.09 -0.20 -0.04 0.93 0.51 1nqtG1 ILE 162 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.76 1nqtG1 ASP 163 H -0.17 -0.10 -0.02 -0.55 8.40 7.57 1nqtG1 ASP 163 HA -0.24 0.31 0.94 -0.75 4.63 4.88 1nqtG1 ASP 163 HB2 -0.19 -0.12 -0.31 -0.04 2.71 2.05 1nqtG1 ASP 163 HB3 -0.13 -0.02 -0.28 -0.04 2.70 2.23 1nqtG1 VAL 164 H -0.26 0.41 0.10 -0.55 8.24 7.93 1nqtG1 VAL 164 HA -0.16 0.34 0.68 -0.75 4.13 4.23 1nqtG1 VAL 164 HB -0.61 -0.09 0.01 -0.04 2.12 1.40 1nqtG1 VAL 164 HG13 -0.14 -0.02 -0.31 -0.04 0.97 0.47 1nqtG1 VAL 164 HG23 -0.32 0.00 -0.40 -0.04 0.95 0.19 1nqtG1 PRO 165 HA -0.05 0.37 0.54 -0.51 4.44 4.80 1nqtG1 PRO 165 HB2 0.01 -0.08 -0.06 -0.04 2.28 2.11 1nqtG1 PRO 165 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 1nqtG1 PRO 165 HG2 -0.02 -0.04 -0.01 -0.04 2.03 1.92 1nqtG1 PRO 165 HG3 -0.02 0.11 0.01 -0.04 2.03 2.08 1nqtG1 PRO 165 HD2 -0.08 0.26 0.20 -0.04 3.68 4.01 1nqtG1 PRO 165 HD3 -0.12 0.07 -0.08 -0.04 3.65 3.48 1nqtG1 ALA 166 H -0.01 0.20 0.18 -0.55 8.40 8.22 1nqtG1 ALA 166 HA -0.02 0.34 0.61 -0.75 4.34 4.52 1nqtG1 ALA 166 HB3 -0.03 -0.00 -0.20 -0.04 1.41 1.14 1nqtG1 PRO 167 HA -0.05 0.11 0.78 -0.51 4.44 4.77 1nqtG1 PRO 167 HB2 -0.05 0.06 -0.07 -0.04 2.28 2.19 1nqtG1 PRO 167 HB3 -0.08 -0.04 -0.25 -0.04 2.02 1.61 1nqtG1 PRO 167 HG2 -0.04 0.02 -0.04 -0.04 2.03 1.93 1nqtG1 PRO 167 HG3 -0.05 0.03 -0.21 -0.04 2.03 1.76 1nqtG1 PRO 167 HD2 -0.02 0.05 0.13 -0.04 3.68 3.80 1nqtG1 PRO 167 HD3 -0.02 0.40 0.16 -0.04 3.65 4.15 1nqtG1 ASP 168 H -0.06 0.14 0.23 -0.55 8.40 8.16 1nqtG1 ASP 168 HA -0.02 0.22 0.83 -0.75 4.63 4.91 1nqtG1 ASP 168 HB2 -0.01 0.19 -0.11 -0.04 2.71 2.74 1nqtG1 ASP 168 HB3 -0.01 -0.16 0.10 -0.04 2.70 2.59 1nqtG1 MET 169 H -0.00 0.15 0.18 -0.55 8.47 8.26 1nqtG1 MET 169 HA -0.01 0.09 0.48 -0.75 4.52 4.33 1nqtG1 MET 169 HB2 0.01 -0.06 0.22 -0.04 2.15 2.28 1nqtG1 MET 169 HB3 0.01 0.06 0.03 -0.04 2.03 2.09 1nqtG1 MET 169 HG2 0.01 -0.01 0.12 -0.04 2.63 2.71 1nqtG1 MET 169 HG3 0.01 0.02 0.12 -0.04 2.56 2.66 1nqtG1 MET 169 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1nqtG1 SER 170 H 0.00 0.02 -0.06 -0.55 8.46 7.87 1nqtG1 SER 170 HA 0.01 0.08 0.42 -0.75 4.49 4.25 1nqtG1 SER 170 HB2 0.07 0.10 0.28 -0.04 3.95 4.36 1nqtG1 SER 170 HB3 0.05 0.03 0.20 -0.04 3.93 4.17 1nqtG1 THR 171 H -0.07 0.54 -0.65 -0.55 8.28 7.55 1nqtG1 THR 171 HA -0.20 0.13 0.89 -0.75 4.39 4.46 1nqtG1 THR 171 HB -0.25 -0.00 0.08 -0.04 4.32 4.10 1nqtG1 THR 171 HG23 -0.67 -0.03 -0.16 -0.04 1.22 0.31 1nqtG1 GLY 172 H -0.17 0.11 0.20 -0.55 8.43 8.02 1nqtG1 GLY 172 HA2 -0.09 0.31 0.97 -0.51 4.01 4.69 1nqtG1 GLY 172 HA3 -0.11 0.03 0.32 -0.51 4.01 3.75 1nqtG1 GLU 173 H -0.09 0.22 0.16 -0.55 8.60 8.34 1nqtG1 GLU 173 HA -0.10 0.24 0.30 -0.75 4.29 3.97 1nqtG1 GLU 173 HB2 -0.07 0.02 0.03 -0.04 2.09 2.03 1nqtG1 GLU 173 HB3 -0.06 0.06 0.15 -0.04 1.99 2.10 1nqtG1 GLU 173 HG2 -0.10 -0.08 0.09 -0.04 2.34 2.21 1nqtG1 GLU 173 HG3 -0.13 0.06 -0.12 -0.04 2.34 2.11 1nqtG1 ARG 174 H -0.23 0.07 -0.24 -0.55 8.46 7.51 1nqtG1 ARG 174 HA -0.50 0.07 0.35 -0.75 4.34 3.51 1nqtG1 ARG 174 HB2 -0.75 0.08 -0.03 -0.04 1.90 1.15 1nqtG1 ARG 174 HB3 -0.29 0.04 0.07 -0.04 1.80 1.58 1nqtG1 ARG 174 HG2 -0.21 -0.15 -0.12 -0.04 1.67 1.14 1nqtG1 ARG 174 HG3 -0.34 -0.13 -0.01 -0.04 1.67 1.16 1nqtG1 ARG 174 HD2 -0.09 0.04 0.00 -0.04 3.22 3.13 1nqtG1 ARG 174 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 1nqtG1 GLU 175 H -0.43 0.18 -0.17 -0.55 8.60 7.63 1nqtG1 GLU 175 HA -0.37 0.05 0.39 -0.75 4.29 3.61 1nqtG1 GLU 175 HB2 -0.19 0.06 0.17 -0.04 2.09 2.09 1nqtG1 GLU 175 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1nqtG1 GLU 175 HG2 0.21 0.05 -0.02 -0.04 2.34 2.54 1nqtG1 GLU 175 HG3 -0.25 -0.08 0.03 -0.04 2.34 2.00 1nqtG1 MET 176 H -0.16 0.32 -0.13 -0.55 8.47 7.96 1nqtG1 MET 176 HA -0.01 0.02 0.14 -0.75 4.52 3.91 1nqtG1 MET 176 HB2 -0.09 -0.05 -0.10 -0.04 2.15 1.87 1nqtG1 MET 176 HB3 -0.04 -0.01 -0.38 -0.04 2.03 1.56 1nqtG1 MET 176 HG2 -0.03 0.02 -0.20 -0.04 2.63 2.37 1nqtG1 MET 176 HG3 -0.01 0.13 -0.22 -0.04 2.56 2.42 1nqtG1 MET 176 HE3 0.01 0.01 -0.28 -0.04 2.10 1.79 1nqtG1 SER 177 H -0.20 0.81 -0.26 -0.55 8.46 8.26 1nqtG1 SER 177 HA -0.00 0.03 0.39 -0.75 4.49 4.16 1nqtG1 SER 177 HB2 -0.10 -0.12 0.06 -0.04 3.95 3.75 1nqtG1 SER 177 HB3 -0.33 0.18 0.13 -0.04 3.93 3.87 1nqtG1 TRP 178 H -0.22 0.48 -0.02 -0.55 7.97 7.66 1nqtG1 TRP 178 HA 0.04 -0.01 0.39 -0.75 4.62 4.29 1nqtG1 TRP 178 HB2 0.05 0.06 0.07 -0.04 3.23 3.37 1nqtG1 TRP 178 HB3 0.05 -0.04 -0.03 -0.04 3.23 3.17 1nqtG1 TRP 178 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 1nqtG1 TRP 178 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.14 1nqtG1 TRP 178 HE3 0.05 0.02 -0.02 -0.04 7.59 7.60 1nqtG1 TRP 178 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 1nqtG1 TRP 178 HZ3 0.05 -0.06 -0.21 -0.04 7.13 6.87 1nqtG1 TRP 178 HH2 0.04 -0.02 -0.00 -0.04 7.19 7.17 1nqtG1 ILE 179 H 0.17 0.48 -0.28 -0.55 8.25 8.07 1nqtG1 ILE 179 HA 0.17 -0.01 0.24 -0.75 4.18 3.82 1nqtG1 ILE 179 HB 0.07 0.12 0.00 -0.04 1.89 2.04 1nqtG1 ILE 179 HG12 0.20 0.01 -0.13 -0.04 1.49 1.53 1nqtG1 ILE 179 HG13 0.16 -0.00 -0.29 -0.04 1.21 1.03 1nqtG1 ILE 179 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.72 1nqtG1 ILE 179 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.78 1nqtG1 ALA 180 H 0.07 0.66 -0.19 -0.55 8.40 8.40 1nqtG1 ALA 180 HA 0.00 -0.02 0.26 -0.75 4.34 3.83 1nqtG1 ALA 180 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 1nqtG1 ASP 181 H 0.09 0.63 0.02 -0.55 8.40 8.59 1nqtG1 ASP 181 HA 0.01 -0.01 0.24 -0.75 4.63 4.12 1nqtG1 ASP 181 HB2 0.14 -0.03 0.05 -0.04 2.71 2.84 1nqtG1 ASP 181 HB3 0.17 0.01 0.08 -0.04 2.70 2.93 1nqtG1 THR 182 H 0.13 0.73 -0.19 -0.55 8.28 8.40 1nqtG1 THR 182 HA 0.05 -0.05 0.27 -0.75 4.39 3.90 1nqtG1 THR 182 HB 0.11 0.11 0.15 -0.04 4.32 4.65 1nqtG1 THR 182 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 1nqtG1 TYR 183 H 0.16 0.70 -0.15 -0.55 8.29 8.45 1nqtG1 TYR 183 HA 0.00 -0.12 0.40 -0.75 4.56 4.09 1nqtG1 TYR 183 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 1nqtG1 TYR 183 HB3 -0.05 0.13 0.25 -0.04 2.98 3.27 1nqtG1 TYR 183 HD2 -0.02 0.05 0.02 -0.04 7.15 7.16 1nqtG1 TYR 183 HE2 0.00 0.05 0.03 -0.04 6.85 6.89 1nqtG1 ALA 184 H 0.07 0.54 -0.01 -0.55 8.40 8.46 1nqtG1 ALA 184 HA -0.02 -0.07 0.13 -0.75 4.34 3.62 1nqtG1 ALA 184 HB3 -0.07 -0.02 -0.00 -0.04 1.41 1.28 1nqtG1 SER 185 H -0.04 0.46 -0.90 -0.55 8.46 7.44 1nqtG1 SER 185 HA -0.02 0.12 0.85 -0.75 4.49 4.69 1nqtG1 SER 185 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.90 1nqtG1 SER 185 HB3 -0.02 -0.12 0.10 -0.04 3.93 3.86 1nqtG1 THR 186 H -0.09 0.57 0.25 -0.55 8.28 8.45 1nqtG1 THR 186 HA -0.04 0.22 1.09 -0.75 4.39 4.91 1nqtG1 THR 186 HB -0.10 -0.13 0.36 -0.04 4.32 4.41 1nqtG1 THR 186 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 1nqtG1 ILE 187 H -0.18 0.19 0.28 -0.55 8.25 7.99 1nqtG1 ILE 187 HA -0.09 0.12 0.58 -0.75 4.18 4.04 1nqtG1 ILE 187 HB -0.30 -0.01 0.18 -0.04 1.89 1.71 1nqtG1 ILE 187 HG12 -0.07 -0.03 0.12 -0.04 1.49 1.47 1nqtG1 ILE 187 HG13 -0.03 0.02 0.04 -0.04 1.21 1.19 1nqtG1 ILE 187 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 1nqtG1 ILE 187 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1nqtG1 GLY 188 H -0.66 0.34 0.02 -0.55 8.43 7.59 1nqtG1 GLY 188 HA2 -0.19 0.14 0.56 -0.51 4.01 4.01 1nqtG1 GLY 188 HA3 -0.61 0.01 0.22 -0.51 4.01 3.11 1nqtG1 HIS 189 H 0.07 0.26 -0.84 -0.55 8.41 7.36 1nqtG1 HIS 189 HA -0.00 0.16 0.05 -0.75 4.63 4.08 1nqtG1 HIS 189 HB2 0.04 0.07 -0.15 -0.04 3.26 3.18 1nqtG1 HIS 189 HB3 0.28 0.00 -0.04 -0.04 3.20 3.39 1nqtG1 HIS 189 HD2 0.05 -0.02 -0.07 -0.04 6.97 6.88 1nqtG1 HIS 189 HE1 -0.11 -0.04 -0.01 -0.04 7.75 7.55 1nqtG1 TYR 190 H 0.28 0.11 -0.45 -0.55 8.29 7.68 1nqtG1 TYR 190 HA -0.28 0.16 0.58 -0.75 4.56 4.26 1nqtG1 TYR 190 HB2 -0.07 0.03 0.00 -0.04 3.06 2.98 1nqtG1 TYR 190 HB3 -0.09 -0.02 0.07 -0.04 2.98 2.90 1nqtG1 TYR 190 HD2 -0.06 -0.04 -0.05 -0.04 7.15 6.96 1nqtG1 TYR 190 HE2 0.10 0.00 -0.03 -0.04 6.85 6.88 1nqtG1 ASP 191 H 0.07 0.62 -0.18 -0.55 8.40 8.37 1nqtG1 ASP 191 HA 0.07 0.08 0.53 -0.75 4.63 4.55 1nqtG1 ASP 191 HB2 0.12 0.01 0.09 -0.04 2.71 2.89 1nqtG1 ASP 191 HB3 0.16 -0.04 0.20 -0.04 2.70 2.99 1nqtG1 ILE 192 H 0.03 0.25 0.16 -0.55 8.25 8.14 1nqtG1 ILE 192 HA 0.07 0.09 0.40 -0.75 4.18 3.98 1nqtG1 ILE 192 HB -0.02 0.02 0.14 -0.04 1.89 2.00 1nqtG1 ILE 192 HG12 -0.07 0.05 0.25 -0.04 1.49 1.69 1nqtG1 ILE 192 HG13 0.01 -0.02 0.08 -0.04 1.21 1.24 1nqtG1 ILE 192 HG23 -0.03 0.01 0.08 -0.04 0.93 0.94 1nqtG1 ILE 192 HD13 -0.18 -0.00 0.06 -0.04 0.88 0.72 1nqtG1 ASN 193 H 0.12 0.77 -0.48 -0.55 8.53 8.39 1nqtG1 ASN 193 HA 0.12 0.18 0.43 -0.75 4.76 4.73 1nqtG1 ASN 193 HB2 0.06 -0.09 -0.28 -0.04 2.88 2.53 1nqtG1 ASN 193 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 1nqtG1 ASN 193 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 1nqtG1 ASN 193 HD22 0.03 -0.18 -0.38 -0.04 7.74 7.16 1nqtG1 ALA 194 H 0.17 0.48 0.30 -0.55 8.40 8.80 1nqtG1 ALA 194 HA 0.25 0.05 0.43 -0.75 4.34 4.31 1nqtG1 ALA 194 HB3 0.20 0.04 0.16 -0.04 1.41 1.76 1nqtG1 HIS 195 H 0.25 0.14 -0.31 -0.55 8.41 7.95 1nqtG1 HIS 195 HA 0.07 0.07 0.46 -0.75 4.63 4.47 1nqtG1 HIS 195 HB2 -0.03 0.03 0.03 -0.04 3.26 3.26 1nqtG1 HIS 195 HB3 -0.00 0.09 0.20 -0.04 3.20 3.45 1nqtG1 HIS 195 HD2 0.03 0.10 0.03 -0.04 6.97 7.09 1nqtG1 HIS 195 HE1 0.06 0.05 -0.04 -0.04 7.75 7.78 1nqtG1 ALA 196 H 0.06 0.40 -0.91 -0.55 8.40 7.41 1nqtG1 ALA 196 HA 0.10 0.17 0.74 -0.75 4.34 4.60 1nqtG1 ALA 196 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1nqtG1 CYS 197 H -0.03 0.45 -0.01 -0.55 8.50 8.36 1nqtG1 CYS 197 HA -0.14 0.07 0.09 -0.75 4.58 3.85 1nqtG1 CYS 197 HB2 -0.67 -0.13 0.04 -0.04 2.97 2.18 1nqtG1 CYS 197 HB3 -0.67 0.04 0.19 -0.04 2.97 2.49 1nqtG1 VAL 198 H 0.01 0.16 -0.60 -0.55 8.24 7.26 1nqtG1 VAL 198 HA -0.04 0.21 0.41 -0.75 4.13 3.96 1nqtG1 VAL 198 HB -0.04 0.07 -0.17 -0.04 2.12 1.95 1nqtG1 VAL 198 HG13 -0.01 -0.06 -0.28 -0.04 0.97 0.59 1nqtG1 VAL 198 HG23 -0.00 0.07 -0.26 -0.04 0.95 0.72 1nqtG1 THR 199 H -0.01 0.64 0.17 -0.55 8.28 8.53 1nqtG1 THR 199 HA 0.07 0.22 0.90 -0.75 4.39 4.83 1nqtG1 THR 199 HB 0.06 -0.21 0.06 -0.04 4.32 4.18 1nqtG1 THR 199 HG23 0.15 0.07 -0.07 -0.04 1.22 1.32 1nqtG1 GLY 200 H 0.05 0.15 0.12 -0.55 8.43 8.20 1nqtG1 GLY 200 HA2 0.01 -0.05 0.30 -0.51 4.01 3.77 1nqtG1 GLY 200 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 1nqtG1 LYS 201 H 0.03 0.16 -0.29 -0.55 8.42 7.76 1nqtG1 LYS 201 HA -0.03 0.05 0.33 -0.75 4.32 3.91 1nqtG1 LYS 201 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.73 1nqtG1 LYS 201 HB3 0.02 0.07 -0.30 -0.04 1.79 1.54 1nqtG1 LYS 201 HG2 0.05 -0.16 -0.38 -0.04 1.46 0.93 1nqtG1 LYS 201 HG3 0.05 -0.01 -0.69 -0.04 1.46 0.77 1nqtG1 LYS 201 HD2 0.10 0.25 -0.12 -0.04 1.69 1.88 1nqtG1 LYS 201 HD3 0.09 -0.09 -0.12 -0.04 1.68 1.51 1nqtG1 LYS 201 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1nqtG1 LYS 201 HE3 0.05 -0.33 -0.26 -0.04 2.99 2.41 1nqtG1 PRO 202 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1nqtG1 PRO 202 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.17 1nqtG1 PRO 202 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 1nqtG1 PRO 202 HG2 -0.08 0.12 -0.04 -0.04 2.03 1.99 1nqtG1 PRO 202 HG3 -0.07 -0.04 -0.04 -0.04 2.03 1.84 1nqtG1 PRO 202 HD2 -0.01 0.21 0.10 -0.04 3.68 3.94 1nqtG1 PRO 202 HD3 -0.06 0.21 0.16 -0.04 3.65 3.93 1nqtG1 ILE 203 H 0.04 0.18 0.15 -0.55 8.25 8.07 1nqtG1 ILE 203 HA 0.07 0.16 0.26 -0.75 4.18 3.91 1nqtG1 ILE 203 HB 0.08 -0.00 0.05 -0.04 1.89 1.98 1nqtG1 ILE 203 HG12 0.07 -0.08 0.10 -0.04 1.49 1.54 1nqtG1 ILE 203 HG13 0.13 0.01 -0.02 -0.04 1.21 1.28 1nqtG1 ILE 203 HG23 0.25 0.05 -0.08 -0.04 0.93 1.11 1nqtG1 ILE 203 HD13 0.21 0.00 -0.35 -0.04 0.88 0.70 1nqtG1 SER 204 H 0.03 -0.01 -0.29 -0.55 8.46 7.64 1nqtG1 SER 204 HA 0.02 0.13 0.39 -0.75 4.49 4.27 1nqtG1 SER 204 HB2 0.02 0.04 -0.10 -0.04 3.95 3.86 1nqtG1 SER 204 HB3 0.02 0.08 0.03 -0.04 3.93 4.03 1nqtG1 GLN 205 H 0.02 0.04 -0.47 -0.55 8.47 7.52 1nqtG1 GLN 205 HA 0.04 0.17 0.61 -0.75 4.36 4.42 1nqtG1 GLN 205 HB2 0.03 0.00 0.01 -0.04 2.15 2.15 1nqtG1 GLN 205 HB3 0.09 0.06 0.11 -0.04 2.02 2.24 1nqtG1 GLN 205 HG2 0.02 -0.17 -0.10 -0.04 2.40 2.12 1nqtG1 GLN 205 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 1nqtG1 GLN 205 HE21 0.06 0.07 -0.11 -0.04 6.97 6.95 1nqtG1 GLN 205 HE22 0.04 -0.15 -0.33 -0.04 7.69 7.22 1nqtG1 GLY 206 H 0.01 0.27 -0.46 -0.55 8.43 7.71 1nqtG1 GLY 206 HA2 -0.03 0.02 0.22 -0.51 4.01 3.71 1nqtG1 GLY 206 HA3 -0.01 0.22 0.77 -0.51 4.01 4.47 1nqtG1 GLY 207 H 0.04 0.13 -0.29 -0.55 8.43 7.76 1nqtG1 GLY 207 HA2 0.05 0.09 0.36 -0.51 4.01 4.01 1nqtG1 GLY 207 HA3 0.05 0.10 -0.03 -0.51 4.01 3.63 1nqtG1 ILE 208 H 0.08 0.08 0.12 -0.55 8.25 7.98 1nqtG1 ILE 208 HA 0.02 0.24 0.85 -0.75 4.18 4.53 1nqtG1 ILE 208 HB 0.11 0.09 -0.01 -0.04 1.89 2.05 1nqtG1 ILE 208 HG12 0.10 -0.12 0.04 -0.04 1.49 1.46 1nqtG1 ILE 208 HG13 0.07 0.07 0.07 -0.04 1.21 1.39 1nqtG1 ILE 208 HG23 0.13 -0.01 -0.31 -0.04 0.93 0.70 1nqtG1 ILE 208 HD13 0.26 0.03 -0.16 -0.04 0.88 0.97 1nqtG1 HIS 209 H 0.03 0.17 0.11 -0.55 8.41 8.17 1nqtG1 HIS 209 HA 0.04 0.08 0.77 -0.75 4.63 4.77 1nqtG1 HIS 209 HB2 0.02 -0.12 0.21 -0.04 3.26 3.33 1nqtG1 HIS 209 HB3 -0.00 0.01 0.04 -0.04 3.20 3.21 1nqtG1 HIS 209 HD2 0.03 0.01 -0.29 -0.04 6.97 6.68 1nqtG1 HIS 209 HE1 0.02 0.09 0.03 -0.04 7.75 7.85 1nqtG1 GLY 210 H 0.12 0.06 0.24 -0.55 8.43 8.31 1nqtG1 GLY 210 HA2 0.21 -0.01 0.29 -0.51 4.01 3.98 1nqtG1 GLY 210 HA3 0.14 0.28 0.84 -0.51 4.01 4.77 1nqtG1 ARG 211 H 0.10 0.11 0.09 -0.55 8.46 8.21 1nqtG1 ARG 211 HA 0.06 0.19 0.44 -0.75 4.34 4.27 1nqtG1 ARG 211 HB2 0.06 0.09 0.06 -0.04 1.90 2.07 1nqtG1 ARG 211 HB3 0.04 -0.08 0.13 -0.04 1.80 1.85 1nqtG1 ARG 211 HG2 0.00 -0.02 -0.30 -0.04 1.67 1.31 1nqtG1 ARG 211 HG3 0.02 0.05 -0.02 -0.04 1.67 1.69 1nqtG1 ARG 211 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1nqtG1 ARG 211 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1nqtG1 ILE 212 H 0.04 0.05 0.02 -0.55 8.25 7.81 1nqtG1 ILE 212 HA -0.04 0.09 0.36 -0.75 4.18 3.83 1nqtG1 ILE 212 HB 0.05 -0.11 0.09 -0.04 1.89 1.88 1nqtG1 ILE 212 HG12 0.03 0.11 0.07 -0.04 1.49 1.66 1nqtG1 ILE 212 HG13 0.02 0.04 0.13 -0.04 1.21 1.35 1nqtG1 ILE 212 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 1nqtG1 ILE 212 HD13 0.06 -0.03 0.12 -0.04 0.88 0.99 1nqtG1 SER 213 H 0.06 0.06 -0.20 -0.55 8.46 7.83 1nqtG1 SER 213 HA -0.21 0.04 0.33 -0.75 4.49 3.89 1nqtG1 SER 213 HB2 0.01 0.06 -0.09 -0.04 3.95 3.90 1nqtG1 SER 213 HB3 0.28 0.04 0.03 -0.04 3.93 4.25 1nqtG1 ALA 214 H 0.02 0.28 -0.52 -0.55 8.40 7.64 1nqtG1 ALA 214 HA -0.04 0.03 0.25 -0.75 4.34 3.83 1nqtG1 ALA 214 HB3 -0.01 0.09 0.04 -0.04 1.41 1.50 1nqtG1 THR 215 H -0.05 0.31 -0.05 -0.55 8.28 7.94 1nqtG1 THR 215 HA -0.05 -0.19 0.39 -0.75 4.39 3.79 1nqtG1 THR 215 HB -0.05 0.04 0.11 -0.04 4.32 4.37 1nqtG1 THR 215 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 1nqtG1 GLY 216 H -0.06 0.24 -0.31 -0.55 8.43 7.76 1nqtG1 GLY 216 HA2 0.08 0.09 0.48 -0.51 4.01 4.14 1nqtG1 GLY 216 HA3 0.14 -0.02 0.28 -0.51 4.01 3.91 1nqtG1 ARG 217 H -0.02 0.73 0.04 -0.55 8.46 8.66 1nqtG1 ARG 217 HA -0.22 0.02 0.36 -0.75 4.34 3.75 1nqtG1 ARG 217 HB2 -0.12 0.08 -0.02 -0.04 1.90 1.80 1nqtG1 ARG 217 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 1nqtG1 ARG 217 HG2 -0.99 0.03 -0.03 -0.04 1.67 0.64 1nqtG1 ARG 217 HG3 -0.38 -0.03 -0.05 -0.04 1.67 1.17 1nqtG1 ARG 217 HD2 -0.31 -0.14 -0.32 -0.04 3.22 2.41 1nqtG1 ARG 217 HD3 -0.58 0.07 -0.08 -0.04 3.22 2.59 1nqtG1 GLY 218 H -0.00 0.58 -0.29 -0.55 8.43 8.18 1nqtG1 GLY 218 HA2 -0.00 0.04 0.40 -0.51 4.01 3.94 1nqtG1 GLY 218 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.76 1nqtG1 VAL 219 H 0.03 0.36 -0.05 -0.55 8.24 8.02 1nqtG1 VAL 219 HA 0.01 0.03 0.31 -0.75 4.13 3.73 1nqtG1 VAL 219 HB 0.08 0.20 0.16 -0.04 2.12 2.52 1nqtG1 VAL 219 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 1nqtG1 VAL 219 HG23 0.02 0.01 0.02 -0.04 0.95 0.97 1nqtG1 PHE 220 H 0.17 0.24 -0.65 -0.55 8.34 7.54 1nqtG1 PHE 220 HA -0.07 0.03 0.48 -0.75 4.62 4.30 1nqtG1 PHE 220 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.06 1nqtG1 PHE 220 HB3 -0.28 0.16 0.21 -0.04 3.06 3.12 1nqtG1 PHE 220 HD2 -0.44 -0.03 -0.05 -0.04 7.28 6.72 1nqtG1 PHE 220 HE2 -0.33 0.01 -0.10 -0.04 7.38 6.93 1nqtG1 PHE 220 HZ -1.00 0.06 -0.10 -0.04 7.32 6.24 1nqtG1 HIS 221 H -0.12 0.52 0.09 -0.55 8.41 8.36 1nqtG1 HIS 221 HA -0.61 -0.03 0.30 -0.75 4.63 3.54 1nqtG1 HIS 221 HB2 -0.14 0.06 0.14 -0.04 3.26 3.28 1nqtG1 HIS 221 HB3 -0.18 -0.01 -0.02 -0.04 3.20 2.94 1nqtG1 HIS 221 HD2 -0.18 0.01 -0.01 -0.04 6.97 6.74 1nqtG1 HIS 221 HE1 -0.07 -0.11 -0.03 -0.04 7.75 7.50 1nqtG1 GLY 222 H 0.01 0.70 -0.12 -0.55 8.43 8.47 1nqtG1 GLY 222 HA2 0.27 0.02 0.26 -0.51 4.01 4.05 1nqtG1 GLY 222 HA3 0.10 0.00 0.23 -0.51 4.01 3.83 1nqtG1 ILE 223 H 0.02 0.41 -0.24 -0.55 8.25 7.89 1nqtG1 ILE 223 HA 0.08 -0.07 0.37 -0.75 4.18 3.81 1nqtG1 ILE 223 HB -0.05 0.07 0.19 -0.04 1.89 2.06 1nqtG1 ILE 223 HG12 0.03 -0.14 0.01 -0.04 1.49 1.35 1nqtG1 ILE 223 HG13 0.03 0.17 0.17 -0.04 1.21 1.54 1nqtG1 ILE 223 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 1nqtG1 ILE 223 HD13 0.03 -0.05 0.01 -0.04 0.88 0.82 1nqtG1 GLU 224 H -0.27 0.56 0.01 -0.55 8.60 8.36 1nqtG1 GLU 224 HA -0.20 -0.06 0.27 -0.75 4.29 3.55 1nqtG1 GLU 224 HB2 -1.00 -0.04 -0.02 -0.04 2.09 0.98 1nqtG1 GLU 224 HB3 -0.58 0.09 0.13 -0.04 1.99 1.60 1nqtG1 GLU 224 HG2 -0.29 0.02 -0.46 -0.04 2.34 1.57 1nqtG1 GLU 224 HG3 -0.32 -0.02 -0.09 -0.04 2.34 1.86 1nqtG1 ASN 225 H -0.11 0.80 -0.25 -0.55 8.53 8.41 1nqtG1 ASN 225 HA -0.19 -0.00 0.43 -0.75 4.76 4.24 1nqtG1 ASN 225 HB2 -0.08 0.22 0.07 -0.04 2.88 3.05 1nqtG1 ASN 225 HB3 -0.41 -0.07 -0.05 -0.04 2.79 2.22 1nqtG1 ASN 225 HD21 -0.14 -0.07 0.01 -0.04 7.03 6.79 1nqtG1 ASN 225 HD22 -0.21 0.00 0.05 -0.04 7.74 7.54 1nqtG1 PHE 226 H 0.10 0.54 0.02 -0.55 8.34 8.45 1nqtG1 PHE 226 HA -0.17 0.03 0.60 -0.75 4.62 4.33 1nqtG1 PHE 226 HB2 -0.04 0.13 0.20 -0.04 3.15 3.40 1nqtG1 PHE 226 HB3 -0.01 -0.06 -0.01 -0.04 3.06 2.93 1nqtG1 PHE 226 HD2 -0.13 0.14 0.06 -0.04 7.28 7.31 1nqtG1 PHE 226 HE2 -0.26 -0.01 -0.02 -0.04 7.38 7.05 1nqtG1 PHE 226 HZ -0.25 0.01 -0.03 -0.04 7.32 7.01 1nqtG1 ILE 227 H 0.07 0.70 0.03 -0.55 8.25 8.50 1nqtG1 ILE 227 HA 0.06 -0.01 0.30 -0.75 4.18 3.77 1nqtG1 ILE 227 HB 0.01 -0.03 -0.11 -0.04 1.89 1.73 1nqtG1 ILE 227 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1nqtG1 ILE 227 HG13 0.02 0.01 0.11 -0.04 1.21 1.31 1nqtG1 ILE 227 HG23 -0.06 0.07 -0.22 -0.04 0.93 0.68 1nqtG1 ILE 227 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1nqtG1 ASN 228 H -0.07 0.21 -1.09 -0.55 8.53 7.04 1nqtG1 ASN 228 HA -0.03 0.14 0.80 -0.75 4.76 4.91 1nqtG1 ASN 228 HB2 -0.12 0.21 0.05 -0.04 2.88 2.98 1nqtG1 ASN 228 HB3 -0.08 -0.12 0.11 -0.04 2.79 2.66 1nqtG1 ASN 228 HD21 -0.13 -0.14 -0.06 -0.04 7.03 6.66 1nqtG1 ASN 228 HD22 -0.14 1.09 0.11 -0.04 7.74 8.77 1nqtG1 GLU 229 H -0.05 0.82 -0.07 -0.55 8.60 8.76 1nqtG1 GLU 229 HA -0.08 0.07 0.77 -0.75 4.29 4.29 1nqtG1 GLU 229 HB2 -0.27 0.17 0.22 -0.04 2.09 2.17 1nqtG1 GLU 229 HB3 -0.12 -0.17 0.16 -0.04 1.99 1.82 1nqtG1 GLU 229 HG2 -0.44 -0.01 0.04 -0.04 2.34 1.89 1nqtG1 GLU 229 HG3 -0.12 -0.14 0.03 -0.04 2.34 2.07 1nqtG1 ALA 230 H -0.01 0.21 0.11 -0.55 8.40 8.16 1nqtG1 ALA 230 HA 0.03 0.15 0.25 -0.75 4.34 4.02 1nqtG1 ALA 230 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1nqtG1 SER 231 H 0.06 0.07 -0.10 -0.55 8.46 7.95 1nqtG1 SER 231 HA 0.09 0.06 0.32 -0.75 4.49 4.20 1nqtG1 SER 231 HB2 0.38 -0.17 0.12 -0.04 3.95 4.25 1nqtG1 SER 231 HB3 0.20 0.08 0.07 -0.04 3.93 4.23 1nqtG1 TYR 232 H 0.68 0.09 -0.08 -0.55 8.29 8.43 1nqtG1 TYR 232 HA 0.03 0.01 0.37 -0.75 4.56 4.22 1nqtG1 TYR 232 HB2 0.11 0.13 0.10 -0.04 3.06 3.35 1nqtG1 TYR 232 HB3 0.08 0.00 -0.02 -0.04 2.98 3.00 1nqtG1 TYR 232 HD2 0.10 -0.13 0.06 -0.04 7.15 7.14 1nqtG1 TYR 232 HE2 0.10 -0.02 0.00 -0.04 6.85 6.89 1nqtG1 MET 233 H 0.16 0.64 -0.17 -0.55 8.47 8.56 1nqtG1 MET 233 HA 0.09 0.02 0.42 -0.75 4.52 4.29 1nqtG1 MET 233 HB2 0.06 0.15 -0.06 -0.04 2.15 2.26 1nqtG1 MET 233 HB3 0.06 -0.19 -0.06 -0.04 2.03 1.80 1nqtG1 MET 233 HG2 0.09 0.15 -0.05 -0.04 2.63 2.78 1nqtG1 MET 233 HG3 0.05 0.20 -0.03 -0.04 2.56 2.74 1nqtG1 MET 233 HE3 0.13 -0.01 -0.33 -0.04 2.10 1.85 1nqtG1 SER 234 H 0.07 0.57 -0.44 -0.55 8.46 8.11 1nqtG1 SER 234 HA 0.04 0.08 0.75 -0.75 4.49 4.60 1nqtG1 SER 234 HB2 0.04 -0.00 0.01 -0.04 3.95 3.96 1nqtG1 SER 234 HB3 0.03 0.12 0.21 -0.04 3.93 4.25 1nqtG1 ILE 235 H 0.02 0.33 0.17 -0.55 8.25 8.22 1nqtG1 ILE 235 HA -0.01 -0.00 0.35 -0.75 4.18 3.77 1nqtG1 ILE 235 HB -0.06 0.05 0.18 -0.04 1.89 2.01 1nqtG1 ILE 235 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 1nqtG1 ILE 235 HG13 -0.10 -0.04 -0.00 -0.04 1.21 1.02 1nqtG1 ILE 235 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1nqtG1 ILE 235 HD13 -0.03 0.00 0.05 -0.04 0.88 0.87 1nqtG1 LEU 236 H 0.02 0.02 -0.86 -0.55 8.37 7.01 1nqtG1 LEU 236 HA 0.02 0.21 0.76 -0.75 4.35 4.59 1nqtG1 LEU 236 HB2 0.04 -0.05 -0.08 -0.04 1.64 1.51 1nqtG1 LEU 236 HB3 0.03 0.00 0.01 -0.04 1.64 1.64 1nqtG1 LEU 236 HG 0.01 0.04 -0.09 -0.04 1.64 1.56 1nqtG1 LEU 236 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1nqtG1 LEU 236 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1nqtG1 GLY 237 H 0.03 -0.01 -0.27 -0.55 8.43 7.64 1nqtG1 GLY 237 HA2 0.03 -0.03 0.44 -0.51 4.01 3.94 1nqtG1 GLY 237 HA3 0.03 0.03 0.63 -0.51 4.01 4.19 1nqtG1 MET 238 H 0.04 1.08 0.34 -0.55 8.47 9.39 1nqtG1 MET 238 HA 0.05 0.13 0.79 -0.75 4.52 4.73 1nqtG1 MET 238 HB2 0.05 0.02 0.13 -0.04 2.15 2.32 1nqtG1 MET 238 HB3 0.05 -0.24 0.21 -0.04 2.03 2.00 1nqtG1 MET 238 HG2 0.05 0.16 -0.77 -0.04 2.63 2.03 1nqtG1 MET 238 HG3 0.05 -0.03 -0.17 -0.04 2.56 2.36 1nqtG1 MET 238 HE3 0.06 0.04 0.03 -0.04 2.10 2.18 1nqtG1 THR 239 H 0.04 0.09 0.13 -0.55 8.28 7.99 1nqtG1 THR 239 HA 0.03 0.06 0.38 -0.75 4.39 4.11 1nqtG1 THR 239 HB 0.03 0.01 -0.04 -0.04 4.32 4.28 1nqtG1 THR 239 HG23 0.03 0.03 0.06 -0.04 1.22 1.31 1nqtG1 PRO 240 HA 0.06 0.17 0.70 -0.51 4.44 4.86 1nqtG1 PRO 240 HB2 0.07 -0.41 -0.01 -0.04 2.28 1.89 1nqtG1 PRO 240 HB3 0.08 0.13 0.03 -0.04 2.02 2.21 1nqtG1 PRO 240 HG2 0.05 0.36 0.06 -0.04 2.03 2.46 1nqtG1 PRO 240 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1nqtG1 PRO 240 HD2 0.04 0.13 0.30 -0.04 3.68 4.11 1nqtG1 PRO 240 HD3 0.04 -0.08 0.30 -0.04 3.65 3.87 1nqtG1 GLY 241 H 0.08 0.18 0.15 -0.55 8.43 8.29 1nqtG1 GLY 241 HA2 0.06 0.23 0.67 -0.51 4.01 4.46 1nqtG1 GLY 241 HA3 0.07 0.06 0.33 -0.51 4.01 3.95 1nqtG1 PHE 242 H 0.16 -0.13 -0.02 -0.55 8.34 7.80 1nqtG1 PHE 242 HA 0.01 0.25 0.86 -0.75 4.62 4.99 1nqtG1 PHE 242 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 1nqtG1 PHE 242 HB3 0.02 -0.06 0.05 -0.04 3.06 3.03 1nqtG1 PHE 242 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 1nqtG1 PHE 242 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1nqtG1 PHE 242 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1nqtG1 GLY 243 H 0.04 -0.07 0.06 -0.55 8.43 7.92 1nqtG1 GLY 243 HA2 -0.39 0.27 0.85 -0.51 4.01 4.23 1nqtG1 GLY 243 HA3 -0.14 0.03 0.23 -0.51 4.01 3.62 1nqtG1 ASP 244 H 0.00 -0.18 -0.20 -0.55 8.40 7.47 1nqtG1 ASP 244 HA 0.02 0.28 0.37 -0.75 4.63 4.55 1nqtG1 ASP 244 HB2 -0.01 -0.04 -0.25 -0.04 2.71 2.37 1nqtG1 ASP 244 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 1nqtG1 LYS 245 H 0.01 0.49 0.39 -0.55 8.42 8.77 1nqtG1 LYS 245 HA 0.06 0.07 0.76 -0.75 4.32 4.46 1nqtG1 LYS 245 HB2 0.09 -0.09 -0.02 -0.04 1.87 1.80 1nqtG1 LYS 245 HB3 0.08 -0.05 0.03 -0.04 1.79 1.81 1nqtG1 LYS 245 HG2 0.05 0.10 -0.18 -0.04 1.46 1.38 1nqtG1 LYS 245 HG3 0.04 -0.10 -0.50 -0.04 1.46 0.86 1nqtG1 LYS 245 HD2 0.05 0.04 -0.06 -0.04 1.69 1.67 1nqtG1 LYS 245 HD3 0.07 0.05 -0.09 -0.04 1.68 1.66 1nqtG1 LYS 245 HE2 0.06 -0.10 -0.07 -0.04 2.99 2.84 1nqtG1 LYS 245 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 1nqtG1 THR 246 H 0.10 0.18 0.23 -0.55 8.28 8.24 1nqtG1 THR 246 HA 0.10 0.18 1.10 -0.75 4.39 5.02 1nqtG1 THR 246 HB 0.01 0.06 0.13 -0.04 4.32 4.48 1nqtG1 THR 246 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 1nqtG1 PHE 247 H 0.00 0.70 0.29 -0.55 8.34 8.78 1nqtG1 PHE 247 HA 0.05 0.16 1.27 -0.75 4.62 5.35 1nqtG1 PHE 247 HB2 0.06 0.12 0.07 -0.04 3.15 3.36 1nqtG1 PHE 247 HB3 0.06 -0.05 -0.26 -0.04 3.06 2.77 1nqtG1 PHE 247 HD2 0.06 -0.01 -0.35 -0.04 7.28 6.94 1nqtG1 PHE 247 HE2 0.07 0.03 -0.30 -0.04 7.38 7.14 1nqtG1 PHE 247 HZ 0.06 0.12 0.04 -0.04 7.32 7.50 1nqtG1 VAL 248 H 0.18 0.77 0.43 -0.55 8.24 9.07 1nqtG1 VAL 248 HA -0.11 0.22 1.02 -0.75 4.13 4.52 1nqtG1 VAL 248 HB 0.10 -0.01 -0.05 -0.04 2.12 2.12 1nqtG1 VAL 248 HG13 0.07 0.00 -0.26 -0.04 0.97 0.74 1nqtG1 VAL 248 HG23 0.08 0.00 -0.26 -0.04 0.95 0.73 1nqtG1 VAL 249 H 0.05 0.45 0.19 -0.55 8.24 8.38 1nqtG1 VAL 249 HA 0.14 0.15 0.95 -0.75 4.13 4.61 1nqtG1 VAL 249 HB 0.23 0.09 -0.08 -0.04 2.12 2.31 1nqtG1 VAL 249 HG13 0.14 -0.01 0.03 -0.04 0.97 1.08 1nqtG1 VAL 249 HG23 0.12 -0.00 -0.30 -0.04 0.95 0.72 1nqtG1 GLN 250 H 0.10 0.40 0.05 -0.55 8.47 8.48 1nqtG1 GLN 250 HA 0.09 0.05 0.82 -0.75 4.36 4.58 1nqtG1 GLN 250 HB2 0.09 0.01 -0.04 -0.04 2.15 2.17 1nqtG1 GLN 250 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 1nqtG1 GLN 250 HG2 0.09 -0.18 0.02 -0.04 2.40 2.28 1nqtG1 GLN 250 HG3 0.08 0.03 -0.04 -0.04 2.39 2.42 1nqtG1 GLN 250 HE21 0.07 0.03 -0.21 -0.04 6.97 6.82 1nqtG1 GLN 250 HE22 0.07 -0.07 -0.19 -0.04 7.69 7.46 1nqtG1 GLY 251 H 0.11 1.11 0.34 -0.55 8.43 9.44 1nqtG1 GLY 251 HA2 0.09 -0.10 0.39 -0.51 4.01 3.89 1nqtG1 GLY 251 HA3 0.08 0.23 0.69 -0.51 4.01 4.50 1nqtG1 PHE 252 H 0.22 0.12 0.05 -0.55 8.34 8.18 1nqtG1 PHE 252 HA 0.03 0.09 0.36 -0.75 4.62 4.35 1nqtG1 PHE 252 HB2 0.00 -0.01 -0.03 -0.04 3.15 3.07 1nqtG1 PHE 252 HB3 0.01 -0.02 0.16 -0.04 3.06 3.16 1nqtG1 PHE 252 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 1nqtG1 PHE 252 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.22 1nqtG1 PHE 252 HZ -0.11 -0.02 -0.10 -0.04 7.32 7.05 1nqtG1 GLY 253 H -0.02 0.62 -0.15 -0.55 8.43 8.34 1nqtG1 GLY 253 HA2 0.02 0.21 0.72 -0.51 4.01 4.45 1nqtG1 GLY 253 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1nqtG1 ASN 254 H -0.01 0.14 0.15 -0.55 8.53 8.27 1nqtG1 ASN 254 HA 0.05 0.14 0.41 -0.75 4.76 4.60 1nqtG1 ASN 254 HB2 -0.01 0.06 0.16 -0.04 2.88 3.06 1nqtG1 ASN 254 HB3 -0.03 -0.13 0.25 -0.04 2.79 2.84 1nqtG1 ASN 254 HD21 -0.35 0.18 -0.06 -0.04 7.03 6.76 1nqtG1 ASN 254 HD22 -0.11 -0.10 -0.05 -0.04 7.74 7.44 1nqtG1 VAL 255 H -0.01 0.12 0.08 -0.55 8.24 7.87 1nqtG1 VAL 255 HA 0.01 -0.03 0.30 -0.75 4.13 3.66 1nqtG1 VAL 255 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 1nqtG1 VAL 255 HG13 0.01 0.02 0.10 -0.04 0.97 1.06 1nqtG1 VAL 255 HG23 0.03 0.09 -0.07 -0.04 0.95 0.96 1nqtG1 GLY 256 H -0.03 0.05 -0.33 -0.55 8.43 7.57 1nqtG1 GLY 256 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 1nqtG1 GLY 256 HA3 -0.05 0.24 0.28 -0.51 4.01 3.97 1nqtG1 LEU 257 H -0.35 0.47 -0.21 -0.55 8.37 7.74 1nqtG1 LEU 257 HA -0.87 -0.01 0.30 -0.75 4.35 3.02 1nqtG1 LEU 257 HB2 -1.15 0.01 0.05 -0.04 1.64 0.50 1nqtG1 LEU 257 HB3 -0.31 0.24 0.27 -0.04 1.64 1.80 1nqtG1 LEU 257 HG -0.65 -0.08 -0.09 -0.04 1.64 0.78 1nqtG1 LEU 257 HD13 -0.17 -0.03 -0.20 -0.04 0.93 0.49 1nqtG1 LEU 257 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.66 1nqtG1 HIS 258 H 0.19 0.40 -0.04 -0.55 8.41 8.41 1nqtG1 HIS 258 HA -0.26 -0.05 0.26 -0.75 4.63 3.83 1nqtG1 HIS 258 HB2 0.08 0.03 0.06 -0.04 3.26 3.39 1nqtG1 HIS 258 HB3 0.32 -0.03 -0.04 -0.04 3.20 3.40 1nqtG1 HIS 258 HD2 0.15 -0.02 -0.03 -0.04 6.97 7.03 1nqtG1 HIS 258 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 1nqtG1 SER 259 H 0.12 0.67 -0.18 -0.55 8.46 8.52 1nqtG1 SER 259 HA 0.17 -0.02 0.25 -0.75 4.49 4.14 1nqtG1 SER 259 HB2 0.10 0.12 0.13 -0.04 3.95 4.25 1nqtG1 SER 259 HB3 0.08 -0.05 -0.05 -0.04 3.93 3.87 1nqtG1 MET 260 H 0.07 0.72 -0.15 -0.55 8.47 8.56 1nqtG1 MET 260 HA 0.53 -0.05 0.27 -0.75 4.52 4.51 1nqtG1 MET 260 HB2 0.24 -0.03 0.07 -0.04 2.15 2.39 1nqtG1 MET 260 HB3 0.09 0.12 0.16 -0.04 2.03 2.36 1nqtG1 MET 260 HG2 0.10 -0.06 -0.23 -0.04 2.63 2.40 1nqtG1 MET 260 HG3 0.31 -0.03 -0.00 -0.04 2.56 2.80 1nqtG1 MET 260 HE3 0.14 -0.02 -0.16 -0.04 2.10 2.02 1nqtG1 ARG 261 H -0.14 0.49 -0.12 -0.55 8.46 8.13 1nqtG1 ARG 261 HA -0.15 -0.09 0.32 -0.75 4.34 3.67 1nqtG1 ARG 261 HB2 -0.47 -0.01 0.08 -0.04 1.90 1.46 1nqtG1 ARG 261 HB3 -0.96 -0.04 0.09 -0.04 1.80 0.85 1nqtG1 ARG 261 HG2 -0.24 -0.03 0.02 -0.04 1.67 1.37 1nqtG1 ARG 261 HG3 -0.30 -0.05 -0.06 -0.04 1.67 1.22 1nqtG1 ARG 261 HD2 -0.50 0.04 -0.07 -0.04 3.22 2.65 1nqtG1 ARG 261 HD3 -0.21 -0.00 -0.05 -0.04 3.22 2.92 1nqtG1 TYR 262 H -0.58 0.47 -0.02 -0.55 8.29 7.61 1nqtG1 TYR 262 HA -0.25 -0.01 0.29 -0.75 4.56 3.84 1nqtG1 TYR 262 HB2 -0.30 0.07 0.03 -0.04 3.06 2.82 1nqtG1 TYR 262 HB3 -0.97 0.00 -0.07 -0.04 2.98 1.91 1nqtG1 TYR 262 HD2 -0.05 0.07 -0.25 -0.04 7.15 6.87 1nqtG1 TYR 262 HE2 0.09 -0.06 -0.08 -0.04 6.85 6.76 1nqtG1 LEU 263 H -0.13 0.63 -0.08 -0.55 8.37 8.25 1nqtG1 LEU 263 HA -0.08 -0.01 0.30 -0.75 4.35 3.81 1nqtG1 LEU 263 HB2 -0.55 0.20 0.08 -0.04 1.64 1.33 1nqtG1 LEU 263 HB3 -0.98 -0.07 -0.17 -0.04 1.64 0.38 1nqtG1 LEU 263 HG -1.03 -0.07 -0.13 -0.04 1.64 0.36 1nqtG1 LEU 263 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1nqtG1 LEU 263 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.79 1nqtG1 HIS 264 H 0.13 0.69 -0.15 -0.55 8.41 8.53 1nqtG1 HIS 264 HA 0.15 0.17 0.36 -0.75 4.63 4.56 1nqtG1 HIS 264 HB2 0.19 -0.09 0.14 -0.04 3.26 3.47 1nqtG1 HIS 264 HB3 0.01 0.17 0.25 -0.04 3.20 3.59 1nqtG1 HIS 264 HD2 0.03 0.00 0.12 -0.04 6.97 7.08 1nqtG1 HIS 264 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.56 1nqtG1 ARG 265 H 0.00 0.69 0.04 -0.55 8.46 8.64 1nqtG1 ARG 265 HA -0.21 -0.04 0.41 -0.75 4.34 3.75 1nqtG1 ARG 265 HB2 -0.09 -0.08 0.09 -0.04 1.90 1.77 1nqtG1 ARG 265 HB3 -0.21 0.08 0.06 -0.04 1.80 1.70 1nqtG1 ARG 265 HG2 -0.53 0.04 0.20 -0.04 1.67 1.34 1nqtG1 ARG 265 HG3 -0.18 -0.06 0.08 -0.04 1.67 1.46 1nqtG1 ARG 265 HD2 -0.16 0.03 -0.03 -0.04 3.22 3.03 1nqtG1 ARG 265 HD3 -0.17 -0.03 0.00 -0.04 3.22 2.98 1nqtG1 PHE 266 H -0.06 0.24 -1.32 -0.55 8.34 6.65 1nqtG1 PHE 266 HA -0.04 0.11 0.85 -0.75 4.62 4.79 1nqtG1 PHE 266 HB2 -0.08 0.17 0.01 -0.04 3.15 3.21 1nqtG1 PHE 266 HB3 0.08 -0.09 0.19 -0.04 3.06 3.20 1nqtG1 PHE 266 HD2 -0.26 0.07 -0.05 -0.04 7.28 7.01 1nqtG1 PHE 266 HE2 -0.00 -0.08 -0.03 -0.04 7.38 7.22 1nqtG1 PHE 266 HZ 0.07 -0.08 -0.03 -0.04 7.32 7.25 1nqtG1 GLY 267 H -0.12 0.56 0.15 -0.55 8.43 8.47 1nqtG1 GLY 267 HA2 -0.05 -0.05 0.39 -0.51 4.01 3.80 1nqtG1 GLY 267 HA3 0.04 0.13 0.84 -0.51 4.01 4.52 1nqtG1 ALA 268 H 0.08 0.21 -0.21 -0.55 8.40 7.94 1nqtG1 ALA 268 HA 0.12 0.12 0.34 -0.75 4.34 4.17 1nqtG1 ALA 268 HB3 0.18 -0.05 -0.21 -0.04 1.41 1.29 1nqtG1 LYS 269 H 0.20 0.22 0.21 -0.55 8.42 8.50 1nqtG1 LYS 269 HA 0.12 0.16 0.96 -0.75 4.32 4.80 1nqtG1 LYS 269 HB2 0.01 0.20 0.16 -0.04 1.87 2.19 1nqtG1 LYS 269 HB3 -0.04 -0.11 0.17 -0.04 1.79 1.77 1nqtG1 LYS 269 HG2 -0.05 -0.08 -0.07 -0.04 1.46 1.22 1nqtG1 LYS 269 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 1nqtG1 LYS 269 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 1nqtG1 LYS 269 HD3 -0.09 0.00 -0.09 -0.04 1.68 1.46 1nqtG1 LYS 269 HE2 -0.06 0.22 -0.18 -0.04 2.99 2.93 1nqtG1 LYS 269 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1nqtG1 CYS 270 H -0.03 0.25 0.16 -0.55 8.50 8.33 1nqtG1 CYS 270 HA -1.07 0.33 0.76 -0.75 4.58 3.85 1nqtG1 CYS 270 HB2 -0.58 0.00 0.10 -0.04 2.97 2.46 1nqtG1 CYS 270 HB3 -0.23 0.08 0.25 -0.04 2.97 3.02 1nqtG1 ILE 271 H -0.30 0.38 0.32 -0.55 8.25 8.11 1nqtG1 ILE 271 HA -0.33 0.20 0.68 -0.75 4.18 3.97 1nqtG1 ILE 271 HB -0.19 0.08 0.03 -0.04 1.89 1.76 1nqtG1 ILE 271 HG12 -1.16 -0.20 -0.14 -0.04 1.49 -0.05 1nqtG1 ILE 271 HG13 -0.51 0.08 -0.14 -0.04 1.21 0.60 1nqtG1 ILE 271 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 1nqtG1 ILE 271 HD13 -0.24 0.04 0.06 -0.04 0.88 0.70 1nqtG1 ALA 272 H -0.17 0.26 0.12 -0.55 8.40 8.06 1nqtG1 ALA 272 HA -0.03 0.21 0.55 -0.75 4.34 4.31 1nqtG1 ALA 272 HB3 0.17 -0.00 -0.04 -0.04 1.41 1.50 1nqtG1 VAL 273 H -0.01 0.35 0.13 -0.55 8.24 8.17 1nqtG1 VAL 273 HA 0.04 0.26 0.77 -0.75 4.13 4.45 1nqtG1 VAL 273 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 1nqtG1 VAL 273 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 1nqtG1 VAL 273 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 1nqtG1 GLY 274 H 0.08 0.42 0.37 -0.55 8.43 8.76 1nqtG1 GLY 274 HA2 0.05 0.18 1.13 -0.51 4.01 4.86 1nqtG1 GLY 274 HA3 0.08 0.05 0.46 -0.51 4.01 4.08 1nqtG1 GLU 275 H 0.06 0.43 0.21 -0.55 8.60 8.74 1nqtG1 GLU 275 HA 0.09 0.02 0.84 -0.75 4.29 4.49 1nqtG1 GLU 275 HB2 0.05 0.09 0.04 -0.04 2.09 2.22 1nqtG1 GLU 275 HB3 0.06 -0.13 0.16 -0.04 1.99 2.04 1nqtG1 GLU 275 HG2 0.17 -0.16 0.00 -0.04 2.34 2.31 1nqtG1 GLU 275 HG3 0.10 0.09 0.03 -0.04 2.34 2.52 1nqtG1 SER 276 H 0.06 0.16 0.17 -0.55 8.46 8.31 1nqtG1 SER 276 HA 0.05 0.12 0.44 -0.75 4.49 4.34 1nqtG1 SER 276 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 1nqtG1 SER 276 HB3 0.05 -0.03 0.12 -0.04 3.93 4.03 1nqtG1 ASP 277 H 0.05 -0.10 -0.31 -0.55 8.40 7.49 1nqtG1 ASP 277 HA 0.03 0.28 0.94 -0.75 4.63 5.13 1nqtG1 ASP 277 HB2 0.03 0.07 0.06 -0.04 2.71 2.84 1nqtG1 ASP 277 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1nqtG1 GLY 278 H 0.04 0.13 -0.11 -0.55 8.43 7.94 1nqtG1 GLY 278 HA2 0.04 0.10 0.35 -0.51 4.01 3.98 1nqtG1 GLY 278 HA3 0.04 0.09 0.52 -0.51 4.01 4.15 1nqtG1 SER 279 H 0.06 0.34 0.27 -0.55 8.46 8.58 1nqtG1 SER 279 HA 0.05 0.02 0.59 -0.75 4.49 4.40 1nqtG1 SER 279 HB2 0.14 0.14 -0.24 -0.04 3.95 3.95 1nqtG1 SER 279 HB3 0.15 0.04 -0.16 -0.04 3.93 3.92 1nqtG1 ILE 280 H 0.04 0.22 0.16 -0.55 8.25 8.13 1nqtG1 ILE 280 HA 0.08 0.23 0.80 -0.75 4.18 4.53 1nqtG1 ILE 280 HB -0.06 -0.11 0.06 -0.04 1.89 1.75 1nqtG1 ILE 280 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 1nqtG1 ILE 280 HG13 -0.04 -0.17 -0.18 -0.04 1.21 0.79 1nqtG1 ILE 280 HG23 0.02 0.06 -0.08 -0.04 0.93 0.88 1nqtG1 ILE 280 HD13 -0.22 0.05 0.02 -0.04 0.88 0.69 1nqtG1 TRP 281 H 0.13 0.41 0.21 -0.55 7.97 8.17 1nqtG1 TRP 281 HA -0.24 0.20 0.84 -0.75 4.62 4.67 1nqtG1 TRP 281 HB2 -0.77 -0.03 -0.10 -0.04 3.23 2.29 1nqtG1 TRP 281 HB3 -0.20 0.19 -0.04 -0.04 3.23 3.14 1nqtG1 TRP 281 HD1 -0.03 0.01 -0.06 -0.04 7.22 7.09 1nqtG1 TRP 281 HE1 -0.00 0.00 0.03 -0.04 10.20 10.19 1nqtG1 TRP 281 HE3 -0.41 0.01 0.01 -0.04 7.59 7.16 1nqtG1 TRP 281 HZ2 -0.01 0.02 0.06 -0.04 7.44 7.47 1nqtG1 TRP 281 HZ3 -0.12 -0.00 -0.08 -0.04 7.13 6.89 1nqtG1 TRP 281 HH2 -0.03 0.10 0.08 -0.04 7.19 7.30 1nqtG1 ASN 282 H -1.74 0.20 0.15 -0.55 8.53 6.59 1nqtG1 ASN 282 HA -0.64 0.00 0.37 -0.75 4.76 3.74 1nqtG1 ASN 282 HB2 -0.21 0.29 0.59 -0.04 2.88 3.51 1nqtG1 ASN 282 HB3 -0.29 -0.02 -0.01 -0.04 2.79 2.42 1nqtG1 ASN 282 HD21 -0.12 -0.13 0.02 -0.04 7.03 6.76 1nqtG1 ASN 282 HD22 -0.11 0.65 0.27 -0.04 7.74 8.51 1nqtG1 PRO 283 HA -0.60 0.07 0.40 -0.51 4.44 3.79 1nqtG1 PRO 283 HB2 -0.17 0.03 0.03 -0.04 2.28 2.13 1nqtG1 PRO 283 HB3 -0.15 0.07 0.16 -0.04 2.02 2.05 1nqtG1 PRO 283 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 1nqtG1 PRO 283 HG3 -0.43 0.04 0.14 -0.04 2.03 1.74 1nqtG1 PRO 283 HD2 -0.40 0.13 0.17 -0.04 3.68 3.55 1nqtG1 PRO 283 HD3 -1.73 0.07 0.23 -0.04 3.65 2.18 1nqtG1 ASP 284 H -0.29 0.02 -0.78 -0.55 8.40 6.81 1nqtG1 ASP 284 HA -0.13 0.18 0.80 -0.75 4.63 4.73 1nqtG1 ASP 284 HB2 -0.13 -0.01 0.03 -0.04 2.71 2.56 1nqtG1 ASP 284 HB3 -0.09 0.01 0.16 -0.04 2.70 2.74 1nqtG1 GLY 285 H -0.26 0.49 -0.04 -0.55 8.43 8.09 1nqtG1 GLY 285 HA2 -0.15 0.07 0.30 -0.51 4.01 3.72 1nqtG1 GLY 285 HA3 -0.08 0.12 0.69 -0.51 4.01 4.23 1nqtG1 ILE 286 H -0.13 0.46 0.29 -0.55 8.25 8.32 1nqtG1 ILE 286 HA -0.03 0.20 0.87 -0.75 4.18 4.47 1nqtG1 ILE 286 HB -0.17 -0.04 -0.07 -0.04 1.89 1.57 1nqtG1 ILE 286 HG12 -0.05 0.10 -0.15 -0.04 1.49 1.34 1nqtG1 ILE 286 HG13 -0.16 0.03 -0.36 -0.04 1.21 0.68 1nqtG1 ILE 286 HG23 -0.19 -0.02 -0.20 -0.04 0.93 0.48 1nqtG1 ILE 286 HD13 -0.16 -0.03 -0.47 -0.04 0.88 0.18 1nqtG1 ASP 287 H -0.03 0.15 0.09 -0.55 8.40 8.07 1nqtG1 ASP 287 HA -0.31 0.32 0.90 -0.75 4.63 4.79 1nqtG1 ASP 287 HB2 -0.07 0.14 -0.01 -0.04 2.71 2.73 1nqtG1 ASP 287 HB3 -0.03 -0.07 0.11 -0.04 2.70 2.66 1nqtG1 PRO 288 HA -0.07 0.05 0.30 -0.51 4.44 4.21 1nqtG1 PRO 288 HB2 -0.17 -0.11 0.13 -0.04 2.28 2.09 1nqtG1 PRO 288 HB3 -0.09 0.02 -0.02 -0.04 2.02 1.89 1nqtG1 PRO 288 HG2 -0.16 0.19 -0.04 -0.04 2.03 1.98 1nqtG1 PRO 288 HG3 -0.06 0.04 -0.10 -0.04 2.03 1.87 1nqtG1 PRO 288 HD2 -0.87 0.09 0.18 -0.04 3.68 3.05 1nqtG1 PRO 288 HD3 -0.50 0.39 0.27 -0.04 3.65 3.76 1nqtG1 LYS 289 H -0.13 0.18 -0.07 -0.55 8.42 7.85 1nqtG1 LYS 289 HA -0.05 0.01 0.25 -0.75 4.32 3.78 1nqtG1 LYS 289 HB2 -0.06 0.03 0.08 -0.04 1.87 1.87 1nqtG1 LYS 289 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.69 1nqtG1 LYS 289 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.40 1nqtG1 LYS 289 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 1nqtG1 LYS 289 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.58 1nqtG1 LYS 289 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1nqtG1 LYS 289 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1nqtG1 LYS 289 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1nqtG1 GLU 290 H -0.04 0.05 -0.37 -0.55 8.60 7.70 1nqtG1 GLU 290 HA 0.08 -0.01 0.32 -0.75 4.29 3.93 1nqtG1 GLU 290 HB2 0.07 0.07 0.17 -0.04 2.09 2.36 1nqtG1 GLU 290 HB3 0.33 0.03 0.01 -0.04 1.99 2.31 1nqtG1 GLU 290 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1nqtG1 GLU 290 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1nqtG1 LEU 291 H -0.26 0.47 0.05 -0.55 8.37 8.08 1nqtG1 LEU 291 HA -0.88 -0.02 0.32 -0.75 4.35 3.01 1nqtG1 LEU 291 HB2 -0.68 0.01 0.04 -0.04 1.64 0.97 1nqtG1 LEU 291 HB3 -0.36 0.06 0.08 -0.04 1.64 1.37 1nqtG1 LEU 291 HG -1.18 -0.04 -0.20 -0.04 1.64 0.17 1nqtG1 LEU 291 HD13 -0.87 -0.02 0.01 -0.04 0.93 0.01 1nqtG1 LEU 291 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.15 1nqtG1 GLU 292 H -0.07 0.69 -0.26 -0.55 8.60 8.42 1nqtG1 GLU 292 HA 0.17 -0.06 0.24 -0.75 4.29 3.88 1nqtG1 GLU 292 HB2 0.08 -0.08 -0.13 -0.04 2.09 1.92 1nqtG1 GLU 292 HB3 0.01 0.16 0.03 -0.04 1.99 2.15 1nqtG1 GLU 292 HG2 0.05 0.03 -0.35 -0.04 2.34 2.03 1nqtG1 GLU 292 HG3 0.08 -0.06 -0.08 -0.04 2.34 2.25 1nqtG1 ASP 293 H 0.03 0.72 0.00 -0.55 8.40 8.60 1nqtG1 ASP 293 HA 0.03 -0.06 0.39 -0.75 4.63 4.24 1nqtG1 ASP 293 HB2 0.08 0.11 0.20 -0.04 2.71 3.07 1nqtG1 ASP 293 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1nqtG1 PHE 294 H 0.21 0.53 -0.04 -0.55 8.34 8.49 1nqtG1 PHE 294 HA 0.15 -0.04 0.24 -0.75 4.62 4.22 1nqtG1 PHE 294 HB2 0.13 -0.01 0.04 -0.04 3.15 3.26 1nqtG1 PHE 294 HB3 -0.11 0.04 0.17 -0.04 3.06 3.12 1nqtG1 PHE 294 HD2 0.18 -0.08 -0.17 -0.04 7.28 7.17 1nqtG1 PHE 294 HE2 0.07 0.04 -0.23 -0.04 7.38 7.22 1nqtG1 PHE 294 HZ -0.01 0.26 -0.38 -0.04 7.32 7.14 1nqtG1 LYS 295 H 0.20 0.49 -0.09 -0.55 8.42 8.47 1nqtG1 LYS 295 HA 0.12 -0.09 -0.02 -0.75 4.32 3.58 1nqtG1 LYS 295 HB2 -0.02 -0.12 0.02 -0.04 1.87 1.72 1nqtG1 LYS 295 HB3 0.11 0.20 0.02 -0.04 1.79 2.08 1nqtG1 LYS 295 HG2 0.23 -0.04 -0.05 -0.04 1.46 1.56 1nqtG1 LYS 295 HG3 0.11 0.07 -0.20 -0.04 1.46 1.40 1nqtG1 LYS 295 HD2 0.08 0.03 0.07 -0.04 1.69 1.83 1nqtG1 LYS 295 HD3 0.07 -0.12 0.05 -0.04 1.68 1.64 1nqtG1 LYS 295 HE2 0.21 0.12 0.07 -0.04 2.99 3.35 1nqtG1 LYS 295 HE3 0.11 0.08 0.08 -0.04 2.99 3.21 1nqtG1 LEU 296 H 0.07 0.57 -0.52 -0.55 8.37 7.94 1nqtG1 LEU 296 HA 0.04 -0.04 0.60 -0.75 4.35 4.20 1nqtG1 LEU 296 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 1nqtG1 LEU 296 HB3 0.02 -0.03 0.23 -0.04 1.64 1.82 1nqtG1 LEU 296 HG 0.02 -0.09 -0.01 -0.04 1.64 1.52 1nqtG1 LEU 296 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.68 1nqtG1 LEU 296 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1nqtG1 GLN 297 H -0.02 0.54 0.16 -0.55 8.47 8.60 1nqtG1 GLN 297 HA -0.07 -0.08 0.29 -0.75 4.36 3.74 1nqtG1 GLN 297 HB2 -0.12 -0.10 0.05 -0.04 2.15 1.94 1nqtG1 GLN 297 HB3 -0.31 0.08 -0.01 -0.04 2.02 1.74 1nqtG1 GLN 297 HG2 -0.53 0.02 -0.10 -0.04 2.40 1.75 1nqtG1 GLN 297 HG3 -0.18 -0.04 0.11 -0.04 2.39 2.23 1nqtG1 GLN 297 HE21 -0.09 -0.03 -0.01 -0.04 6.97 6.80 1nqtG1 GLN 297 HE22 -0.11 -0.01 0.02 -0.04 7.69 7.55 1nqtG1 HIS 298 H 0.07 0.39 -0.83 -0.55 8.41 7.50 1nqtG1 HIS 298 HA -0.08 -0.06 0.37 -0.75 4.63 4.10 1nqtG1 HIS 298 HB2 -0.12 -0.08 -0.01 -0.04 3.26 3.01 1nqtG1 HIS 298 HB3 -0.13 0.21 0.13 -0.04 3.20 3.36 1nqtG1 HIS 298 HD2 -0.64 0.27 -0.23 -0.04 6.97 6.32 1nqtG1 HIS 298 HE1 -0.21 -0.00 -0.05 -0.04 7.75 7.45 1nqtG1 GLY 299 H 0.02 0.11 0.09 -0.55 8.43 8.10 1nqtG1 GLY 299 HA2 0.01 -0.04 0.40 -0.51 4.01 3.86 1nqtG1 GLY 299 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.82 1nqtG1 SER 300 H -0.04 0.31 0.34 -0.55 8.46 8.53 1nqtG1 SER 300 HA 0.05 0.19 0.90 -0.75 4.49 4.88 1nqtG1 SER 300 HB2 0.04 -0.13 0.09 -0.04 3.95 3.91 1nqtG1 SER 300 HB3 0.03 0.03 -0.06 -0.04 3.93 3.89 1nqtG1 ILE 301 H 0.04 0.08 0.09 -0.55 8.25 7.92 1nqtG1 ILE 301 HA 0.24 0.13 0.15 -0.75 4.18 3.95 1nqtG1 ILE 301 HB -0.28 0.05 0.10 -0.04 1.89 1.73 1nqtG1 ILE 301 HG12 -0.01 -0.13 -0.17 -0.04 1.49 1.13 1nqtG1 ILE 301 HG13 -0.05 0.05 -0.54 -0.04 1.21 0.63 1nqtG1 ILE 301 HG23 -0.12 -0.01 0.06 -0.04 0.93 0.81 1nqtG1 ILE 301 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1nqtG1 LEU 302 H 0.09 0.12 -0.98 -0.55 8.37 7.06 1nqtG1 LEU 302 HA 0.03 0.08 0.86 -0.75 4.35 4.57 1nqtG1 LEU 302 HB2 0.04 -0.10 -0.03 -0.04 1.64 1.51 1nqtG1 LEU 302 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1nqtG1 LEU 302 HG 0.04 0.07 0.01 -0.04 1.64 1.72 1nqtG1 LEU 302 HD13 0.02 -0.05 -0.21 -0.04 0.93 0.66 1nqtG1 LEU 302 HD23 0.03 -0.05 -0.13 -0.04 0.89 0.70 1nqtG1 GLY 303 H 0.02 0.08 0.26 -0.55 8.43 8.25 1nqtG1 GLY 303 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 1nqtG1 GLY 303 HA3 0.12 0.16 0.85 -0.51 4.01 4.63 1nqtG1 PHE 304 H -0.08 -0.01 0.19 -0.55 8.34 7.89 1nqtG1 PHE 304 HA -1.20 0.13 0.70 -0.75 4.62 3.49 1nqtG1 PHE 304 HB2 -1.21 -0.01 0.02 -0.04 3.15 1.91 1nqtG1 PHE 304 HB3 -0.45 -0.02 0.15 -0.04 3.06 2.69 1nqtG1 PHE 304 HD2 -0.70 -0.00 -0.07 -0.04 7.28 6.46 1nqtG1 PHE 304 HE2 -0.12 -0.02 -0.16 -0.04 7.38 7.05 1nqtG1 PHE 304 HZ -0.12 -0.12 -0.08 -0.04 7.32 6.96 1nqtG1 PRO 305 HA -0.29 0.07 0.39 -0.51 4.44 4.11 1nqtG1 PRO 305 HB2 -0.60 0.01 0.01 -0.04 2.28 1.66 1nqtG1 PRO 305 HB3 -0.25 -0.02 0.16 -0.04 2.02 1.86 1nqtG1 PRO 305 HG2 -0.09 0.01 0.06 -0.04 2.03 1.97 1nqtG1 PRO 305 HG3 -0.07 0.07 0.07 -0.04 2.03 2.05 1nqtG1 PRO 305 HD2 -0.72 0.04 0.13 -0.04 3.68 3.10 1nqtG1 PRO 305 HD3 -0.00 0.28 0.24 -0.04 3.65 4.13 1nqtG1 LYS 306 H -0.28 0.09 0.12 -0.55 8.42 7.79 1nqtG1 LYS 306 HA -0.17 -0.02 0.33 -0.75 4.32 3.71 1nqtG1 LYS 306 HB2 -0.24 0.05 -0.01 -0.04 1.87 1.63 1nqtG1 LYS 306 HB3 -0.13 0.05 0.19 -0.04 1.79 1.86 1nqtG1 LYS 306 HG2 -0.19 -0.02 0.07 -0.04 1.46 1.29 1nqtG1 LYS 306 HG3 -0.32 -0.04 -0.10 -0.04 1.46 0.96 1nqtG1 LYS 306 HD2 -0.06 0.03 0.03 -0.04 1.69 1.64 1nqtG1 LYS 306 HD3 -0.08 0.03 0.04 -0.04 1.68 1.62 1nqtG1 LYS 306 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.88 1nqtG1 LYS 306 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1nqtG1 ALA 307 H -0.17 0.06 -0.58 -0.55 8.40 7.16 1nqtG1 ALA 307 HA -0.06 0.01 0.62 -0.75 4.34 4.15 1nqtG1 ALA 307 HB3 0.11 0.03 -0.00 -0.04 1.41 1.50 1nqtG1 LYS 308 H 0.04 0.22 0.18 -0.55 8.42 8.31 1nqtG1 LYS 308 HA 0.05 0.17 0.75 -0.75 4.32 4.54 1nqtG1 LYS 308 HB2 0.09 -0.06 0.07 -0.04 1.87 1.93 1nqtG1 LYS 308 HB3 0.23 -0.05 0.09 -0.04 1.79 2.03 1nqtG1 LYS 308 HG2 0.16 -0.02 -0.03 -0.04 1.46 1.53 1nqtG1 LYS 308 HG3 0.10 0.15 0.02 -0.04 1.46 1.69 1nqtG1 LYS 308 HD2 0.08 -0.04 0.00 -0.04 1.69 1.68 1nqtG1 LYS 308 HD3 0.06 -0.02 0.01 -0.04 1.68 1.70 1nqtG1 LYS 308 HE2 0.04 0.03 0.05 -0.04 2.99 3.07 1nqtG1 LYS 308 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1nqtG1 PRO 309 HA 0.10 0.21 0.66 -0.51 4.44 4.90 1nqtG1 PRO 309 HB2 0.06 -0.03 0.06 -0.04 2.28 2.34 1nqtG1 PRO 309 HB3 0.06 0.02 0.19 -0.04 2.02 2.25 1nqtG1 PRO 309 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 1nqtG1 PRO 309 HG3 0.04 -0.03 0.19 -0.04 2.03 2.19 1nqtG1 PRO 309 HD2 0.05 0.05 0.25 -0.04 3.68 4.00 1nqtG1 PRO 309 HD3 0.04 0.26 0.36 -0.04 3.65 4.27 1nqtG1 TYR 310 H 0.19 0.50 0.25 -0.55 8.29 8.68 1nqtG1 TYR 310 HA -0.03 0.13 0.68 -0.75 4.56 4.58 1nqtG1 TYR 310 HB2 0.08 -0.01 -0.32 -0.04 3.06 2.77 1nqtG1 TYR 310 HB3 -0.00 -0.00 -0.31 -0.04 2.98 2.63 1nqtG1 TYR 310 HD2 -0.15 0.10 -0.08 -0.04 7.15 6.99 1nqtG1 TYR 310 HE2 -0.58 -0.04 -0.04 -0.04 6.85 6.15 1nqtG1 GLU 311 H -0.27 0.17 0.05 -0.55 8.60 8.01 1nqtG1 GLU 311 HA -0.00 0.18 1.10 -0.75 4.29 4.82 1nqtG1 GLU 311 HB2 -0.07 0.01 -0.03 -0.04 2.09 1.96 1nqtG1 GLU 311 HB3 -0.11 -0.00 0.07 -0.04 1.99 1.91 1nqtG1 GLU 311 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1nqtG1 GLU 311 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1nqtG1 GLY 312 H 0.01 0.15 0.11 -0.55 8.43 8.15 1nqtG1 GLY 312 HA2 0.01 -0.00 0.28 -0.51 4.01 3.78 1nqtG1 GLY 312 HA3 -0.03 0.15 0.80 -0.51 4.01 4.43 1nqtG1 SER 313 H 0.02 0.09 0.09 -0.55 8.46 8.11 1nqtG1 SER 313 HA 0.07 0.16 0.43 -0.75 4.49 4.40 1nqtG1 SER 313 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 1nqtG1 SER 313 HB3 0.07 -0.18 0.17 -0.04 3.93 3.95 1nqtG1 ILE 314 H 0.10 0.04 0.14 -0.55 8.25 7.97 1nqtG1 ILE 314 HA 0.20 0.30 0.73 -0.75 4.18 4.66 1nqtG1 ILE 314 HB 0.10 0.05 -0.06 -0.04 1.89 1.94 1nqtG1 ILE 314 HG12 0.10 0.04 -0.38 -0.04 1.49 1.20 1nqtG1 ILE 314 HG13 0.09 0.03 -0.41 -0.04 1.21 0.87 1nqtG1 ILE 314 HG23 0.09 0.02 -0.16 -0.04 0.93 0.85 1nqtG1 ILE 314 HD13 0.09 -0.08 0.10 -0.04 0.88 0.94 1nqtG1 LEU 315 H 0.09 -0.08 0.02 -0.55 8.37 7.85 1nqtG1 LEU 315 HA 0.10 0.03 0.23 -0.75 4.35 3.96 1nqtG1 LEU 315 HB2 0.07 -0.10 0.06 -0.04 1.64 1.64 1nqtG1 LEU 315 HB3 0.08 0.15 -0.13 -0.04 1.64 1.70 1nqtG1 LEU 315 HG 0.12 0.04 -0.06 -0.04 1.64 1.69 1nqtG1 LEU 315 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 1nqtG1 LEU 315 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 1nqtG1 GLU 316 H 0.08 -0.03 -0.51 -0.55 8.60 7.58 1nqtG1 GLU 316 HA 0.07 0.19 0.71 -0.75 4.29 4.51 1nqtG1 GLU 316 HB2 0.01 -0.03 -0.08 -0.04 2.09 1.95 1nqtG1 GLU 316 HB3 0.02 0.22 0.10 -0.04 1.99 2.28 1nqtG1 GLU 316 HG2 0.04 -0.09 -0.22 -0.04 2.34 2.03 1nqtG1 GLU 316 HG3 0.02 -0.10 -0.09 -0.04 2.34 2.12 1nqtG1 ALA 317 H 0.11 0.37 -0.30 -0.55 8.40 8.03 1nqtG1 ALA 317 HA -0.01 -0.03 0.23 -0.75 4.34 3.78 1nqtG1 ALA 317 HB3 0.14 -0.03 -0.04 -0.04 1.41 1.44 1nqtG1 ASP 318 H 0.10 0.06 0.11 -0.55 8.40 8.12 1nqtG1 ASP 318 HA 0.11 0.18 0.72 -0.75 4.63 4.88 1nqtG1 ASP 318 HB2 0.10 0.03 0.10 -0.04 2.71 2.90 1nqtG1 ASP 318 HB3 0.23 -0.09 0.20 -0.04 2.70 2.99 1nqtG1 CYS 319 H 0.11 0.31 -0.05 -0.55 8.50 8.32 1nqtG1 CYS 319 HA 0.10 0.14 0.51 -0.75 4.58 4.58 1nqtG1 CYS 319 HB2 0.10 -0.10 -0.05 -0.04 2.97 2.88 1nqtG1 CYS 319 HB3 0.11 0.03 -0.34 -0.04 2.97 2.72 1nqtG1 ASP 320 H 0.10 0.43 0.26 -0.55 8.40 8.65 1nqtG1 ASP 320 HA 0.07 0.25 0.99 -0.75 4.63 5.19 1nqtG1 ASP 320 HB2 0.10 0.07 0.41 -0.04 2.71 3.25 1nqtG1 ASP 320 HB3 0.07 0.01 0.12 -0.04 2.70 2.87 1nqtG1 ILE 321 H 0.14 0.43 0.43 -0.55 8.25 8.70 1nqtG1 ILE 321 HA 0.07 0.27 0.98 -0.75 4.18 4.74 1nqtG1 ILE 321 HB 0.22 -0.08 0.17 -0.04 1.89 2.15 1nqtG1 ILE 321 HG12 0.06 0.05 -0.07 -0.04 1.49 1.49 1nqtG1 ILE 321 HG13 0.09 -0.10 -0.13 -0.04 1.21 1.02 1nqtG1 ILE 321 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.76 1nqtG1 ILE 321 HD13 0.07 0.01 -0.07 -0.04 0.88 0.84 1nqtG1 LEU 322 H 0.05 0.88 0.45 -0.55 8.37 9.20 1nqtG1 LEU 322 HA 0.12 0.10 0.91 -0.75 4.35 4.72 1nqtG1 LEU 322 HB2 0.07 0.05 -0.02 -0.04 1.64 1.71 1nqtG1 LEU 322 HB3 0.03 -0.01 0.21 -0.04 1.64 1.83 1nqtG1 LEU 322 HG 0.10 -0.10 -0.13 -0.04 1.64 1.47 1nqtG1 LEU 322 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1nqtG1 LEU 322 HD23 0.09 -0.04 -0.20 -0.04 0.89 0.70 1nqtG1 ILE 323 H 0.13 0.49 0.20 -0.55 8.25 8.53 1nqtG1 ILE 323 HA 0.08 0.30 1.39 -0.75 4.18 5.19 1nqtG1 ILE 323 HB 0.15 -0.14 0.26 -0.04 1.89 2.12 1nqtG1 ILE 323 HG12 0.12 -0.03 -0.38 -0.04 1.49 1.16 1nqtG1 ILE 323 HG13 0.24 0.35 -0.03 -0.04 1.21 1.74 1nqtG1 ILE 323 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 1nqtG1 ILE 323 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.81 1nqtG1 PRO 324 HA 0.08 -0.02 0.37 -0.51 4.44 4.36 1nqtG1 PRO 324 HB2 0.07 -0.06 0.13 -0.04 2.28 2.39 1nqtG1 PRO 324 HB3 0.08 -0.01 -0.02 -0.04 2.02 2.03 1nqtG1 PRO 324 HG2 0.07 0.00 -0.12 -0.04 2.03 1.95 1nqtG1 PRO 324 HG3 0.09 0.04 -0.10 -0.04 2.03 2.02 1nqtG1 PRO 324 HD2 0.05 0.23 -0.17 -0.04 3.68 3.75 1nqtG1 PRO 324 HD3 0.06 0.33 -0.13 -0.04 3.65 3.86 1nqtG1 ALA 325 H 0.08 0.61 0.44 -0.55 8.40 8.98 1nqtG1 ALA 325 HA 0.05 0.24 0.76 -0.75 4.34 4.64 1nqtG1 ALA 325 HB3 0.05 -0.02 0.16 -0.04 1.41 1.56 1nqtG1 ALA 326 H 0.06 0.16 -0.34 -0.55 8.40 7.73 1nqtG1 ALA 326 HA 0.05 0.08 0.61 -0.75 4.34 4.32 1nqtG1 ALA 326 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.37 1nqtG1 SER 327 H 0.06 0.06 0.03 -0.55 8.46 8.06 1nqtG1 SER 327 HA 0.06 0.04 0.23 -0.75 4.49 4.06 1nqtG1 SER 327 HB2 0.06 0.03 0.17 -0.04 3.95 4.16 1nqtG1 SER 327 HB3 0.06 -0.00 0.12 -0.04 3.93 4.06 1nqtG1 GLU 328 H 0.07 0.21 0.06 -0.55 8.60 8.40 1nqtG1 GLU 328 HA 0.10 0.25 0.80 -0.75 4.29 4.69 1nqtG1 GLU 328 HB2 0.10 0.03 -0.15 -0.04 2.09 2.04 1nqtG1 GLU 328 HB3 0.10 -0.06 0.10 -0.04 1.99 2.09 1nqtG1 GLU 328 HG2 0.13 0.02 -0.15 -0.04 2.34 2.30 1nqtG1 GLU 328 HG3 0.16 0.13 0.07 -0.04 2.34 2.66 1nqtG1 LYS 329 H 0.10 0.38 0.30 -0.55 8.42 8.64 1nqtG1 LYS 329 HA 0.08 -0.02 0.06 -0.75 4.32 3.69 1nqtG1 LYS 329 HB2 0.05 0.24 0.20 -0.04 1.87 2.32 1nqtG1 LYS 329 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 1nqtG1 LYS 329 HG2 0.07 0.01 -0.13 -0.04 1.46 1.37 1nqtG1 LYS 329 HG3 0.10 -0.15 -0.51 -0.04 1.46 0.85 1nqtG1 LYS 329 HD2 0.07 -0.08 -0.13 -0.04 1.69 1.50 1nqtG1 LYS 329 HD3 0.02 0.06 -0.12 -0.04 1.68 1.60 1nqtG1 LYS 329 HE2 0.04 -0.22 0.01 -0.04 2.99 2.78 1nqtG1 LYS 329 HE3 -0.08 0.04 -0.06 -0.04 2.99 2.85 1nqtG1 GLN 330 H 0.08 0.21 0.08 -0.55 8.47 8.30 1nqtG1 GLN 330 HA 0.06 0.16 0.56 -0.75 4.36 4.38 1nqtG1 GLN 330 HB2 0.09 0.04 -0.02 -0.04 2.15 2.22 1nqtG1 GLN 330 HB3 0.08 -0.04 -0.04 -0.04 2.02 1.98 1nqtG1 GLN 330 HG2 0.07 -0.05 -0.36 -0.04 2.40 2.01 1nqtG1 GLN 330 HG3 0.07 -0.07 -0.18 -0.04 2.39 2.17 1nqtG1 GLN 330 HE21 0.05 0.06 -0.06 -0.04 6.97 6.98 1nqtG1 GLN 330 HE22 0.06 -0.08 -0.10 -0.04 7.69 7.52 1nqtG1 LEU 331 H 0.09 0.48 0.10 -0.55 8.37 8.49 1nqtG1 LEU 331 HA 0.07 0.15 0.81 -0.75 4.35 4.62 1nqtG1 LEU 331 HB2 0.20 -0.15 0.19 -0.04 1.64 1.84 1nqtG1 LEU 331 HB3 0.18 0.08 -0.03 -0.04 1.64 1.83 1nqtG1 LEU 331 HG 0.15 -0.08 -0.28 -0.04 1.64 1.39 1nqtG1 LEU 331 HD13 0.28 -0.00 -0.16 -0.04 0.93 1.01 1nqtG1 LEU 331 HD23 0.22 0.04 -0.11 -0.04 0.89 1.00 1nqtG1 THR 332 H -0.01 0.19 0.07 -0.55 8.28 7.98 1nqtG1 THR 332 HA -0.01 0.14 0.95 -0.75 4.39 4.71 1nqtG1 THR 332 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1nqtG1 THR 332 HG23 0.01 0.04 -0.27 -0.04 1.22 0.96 1nqtG1 LYS 333 H -0.04 0.18 0.10 -0.55 8.42 8.11 1nqtG1 LYS 333 HA -0.08 0.11 0.19 -0.75 4.32 3.78 1nqtG1 LYS 333 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 1nqtG1 LYS 333 HB3 -0.04 0.01 0.06 -0.04 1.79 1.79 1nqtG1 LYS 333 HG2 -0.04 0.07 -0.13 -0.04 1.46 1.32 1nqtG1 LYS 333 HG3 -0.05 0.05 0.01 -0.04 1.46 1.43 1nqtG1 LYS 333 HD2 -0.04 -0.07 0.01 -0.04 1.69 1.56 1nqtG1 LYS 333 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1nqtG1 LYS 333 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1nqtG1 LYS 333 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1nqtG1 SER 334 H -0.04 -0.05 -0.45 -0.55 8.46 7.38 1nqtG1 SER 334 HA -0.04 0.19 0.46 -0.75 4.49 4.34 1nqtG1 SER 334 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.91 1nqtG1 SER 334 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.84 1nqtG1 ASN 335 H -0.03 -0.01 0.01 -0.55 8.53 7.95 1nqtG1 ASN 335 HA -0.03 0.21 0.63 -0.75 4.76 4.82 1nqtG1 ASN 335 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 1nqtG1 ASN 335 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.79 1nqtG1 ASN 335 HD21 0.03 0.19 0.16 -0.04 7.03 7.37 1nqtG1 ASN 335 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 1nqtG1 ALA 336 H -0.11 0.39 -0.28 -0.55 8.40 7.85 1nqtG1 ALA 336 HA -0.30 -0.03 0.29 -0.75 4.34 3.55 1nqtG1 ALA 336 HB3 -0.42 0.01 -0.07 -0.04 1.41 0.89 1nqtG1 PRO 337 HA -0.04 0.22 0.73 -0.51 4.44 4.83 1nqtG1 PRO 337 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.17 1nqtG1 PRO 337 HB3 -0.03 0.03 0.05 -0.04 2.02 2.02 1nqtG1 PRO 337 HG2 -0.05 0.04 -0.00 -0.04 2.03 1.98 1nqtG1 PRO 337 HG3 -0.08 -0.03 -0.09 -0.04 2.03 1.78 1nqtG1 PRO 337 HD2 -0.05 0.20 -0.14 -0.04 3.68 3.65 1nqtG1 PRO 337 HD3 -0.10 0.04 -0.27 -0.04 3.65 3.28 1nqtG1 ARG 338 H -0.02 0.41 -0.26 -0.55 8.46 8.04 1nqtG1 ARG 338 HA 0.01 0.23 0.84 -0.75 4.34 4.68 1nqtG1 ARG 338 HB2 -0.01 0.00 0.12 -0.04 1.90 1.98 1nqtG1 ARG 338 HB3 0.00 -0.07 0.16 -0.04 1.80 1.85 1nqtG1 ARG 338 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1nqtG1 ARG 338 HG3 -0.01 0.08 -0.11 -0.04 1.67 1.59 1nqtG1 ARG 338 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1nqtG1 ARG 338 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.23 1nqtG1 VAL 339 H 0.07 0.16 -0.44 -0.55 8.24 7.48 1nqtG1 VAL 339 HA 0.09 0.13 0.82 -0.75 4.13 4.42 1nqtG1 VAL 339 HB 0.18 0.00 0.04 -0.04 2.12 2.31 1nqtG1 VAL 339 HG13 0.17 -0.03 -0.14 -0.04 0.97 0.93 1nqtG1 VAL 339 HG23 0.38 0.02 -0.11 -0.04 0.95 1.19 1nqtG1 LYS 340 H 0.09 0.27 0.17 -0.55 8.42 8.40 1nqtG1 LYS 340 HA 0.07 0.19 0.63 -0.75 4.32 4.46 1nqtG1 LYS 340 HB2 0.09 -0.12 0.14 -0.04 1.87 1.93 1nqtG1 LYS 340 HB3 0.07 -0.04 0.16 -0.04 1.79 1.94 1nqtG1 LYS 340 HG2 0.06 0.12 0.09 -0.04 1.46 1.70 1nqtG1 LYS 340 HG3 0.06 -0.11 -0.17 -0.04 1.46 1.20 1nqtG1 LYS 340 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 1nqtG1 LYS 340 HD3 0.04 0.04 -0.18 -0.04 1.68 1.54 1nqtG1 LYS 340 HE2 0.02 -0.11 -0.03 -0.04 2.99 2.84 1nqtG1 LYS 340 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 1nqtG1 ALA 341 H 0.10 -0.07 -0.23 -0.55 8.40 7.65 1nqtG1 ALA 341 HA 0.07 0.26 0.41 -0.75 4.34 4.33 1nqtG1 ALA 341 HB3 0.06 -0.02 -0.07 -0.04 1.41 1.33 1nqtG1 LYS 342 H 0.04 0.45 0.37 -0.55 8.42 8.72 1nqtG1 LYS 342 HA 0.02 0.32 0.97 -0.75 4.32 4.87 1nqtG1 LYS 342 HB2 0.04 -0.07 0.16 -0.04 1.87 1.95 1nqtG1 LYS 342 HB3 0.02 -0.05 0.21 -0.04 1.79 1.93 1nqtG1 LYS 342 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 1nqtG1 LYS 342 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 1nqtG1 LYS 342 HD2 0.04 0.05 0.24 -0.04 1.69 1.98 1nqtG1 LYS 342 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1nqtG1 LYS 342 HE2 0.03 0.01 0.16 -0.04 2.99 3.14 1nqtG1 LYS 342 HE3 0.02 -0.11 0.23 -0.04 2.99 3.09 1nqtG1 ILE 343 H -0.01 0.23 0.18 -0.55 8.25 8.10 1nqtG1 ILE 343 HA -0.08 0.28 0.85 -0.75 4.18 4.48 1nqtG1 ILE 343 HB 0.02 0.00 -0.01 -0.04 1.89 1.86 1nqtG1 ILE 343 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.44 1nqtG1 ILE 343 HG13 -0.00 0.28 -0.15 -0.04 1.21 1.29 1nqtG1 ILE 343 HG23 -0.00 -0.05 -0.16 -0.04 0.93 0.68 1nqtG1 ILE 343 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1nqtG1 ILE 344 H -0.17 0.88 0.37 -0.55 8.25 8.78 1nqtG1 ILE 344 HA -0.07 0.29 1.16 -0.75 4.18 4.81 1nqtG1 ILE 344 HB -0.29 -0.10 0.13 -0.04 1.89 1.58 1nqtG1 ILE 344 HG12 -0.44 0.02 -0.35 -0.04 1.49 0.69 1nqtG1 ILE 344 HG13 -1.16 -0.02 -0.15 -0.04 1.21 -0.16 1nqtG1 ILE 344 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1nqtG1 ILE 344 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 1nqtG1 ALA 345 H 0.01 0.80 0.29 -0.55 8.40 8.96 1nqtG1 ALA 345 HA -0.00 0.16 1.01 -0.75 4.34 4.75 1nqtG1 ALA 345 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 1nqtG1 GLU 346 H 0.01 0.60 0.16 -0.55 8.60 8.83 1nqtG1 GLU 346 HA 0.04 0.02 0.42 -0.75 4.29 4.02 1nqtG1 GLU 346 HB2 0.03 0.11 0.20 -0.04 2.09 2.39 1nqtG1 GLU 346 HB3 0.05 0.05 0.21 -0.04 1.99 2.26 1nqtG1 GLU 346 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.32 1nqtG1 GLU 346 HG3 0.02 0.12 -0.08 -0.04 2.34 2.35 1nqtG1 GLY 347 H 0.05 0.44 0.27 -0.55 8.43 8.65 1nqtG1 GLY 347 HA2 0.03 0.09 0.60 -0.51 4.01 4.21 1nqtG1 GLY 347 HA3 0.04 -0.03 0.30 -0.51 4.01 3.82 1nqtG1 ALA 348 H 0.04 0.29 -0.53 -0.55 8.40 7.65 1nqtG1 ALA 348 HA 0.03 0.03 0.48 -0.75 4.34 4.13 1nqtG1 ALA 348 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1nqtG1 ASN 349 H 0.05 0.18 0.17 -0.55 8.53 8.39 1nqtG1 ASN 349 HA 0.08 0.02 0.82 -0.75 4.76 4.92 1nqtG1 ASN 349 HB2 0.06 0.01 0.16 -0.04 2.88 3.07 1nqtG1 ASN 349 HB3 0.09 0.00 0.06 -0.04 2.79 2.90 1nqtG1 ASN 349 HD21 0.02 0.10 -0.02 -0.04 7.03 7.08 1nqtG1 ASN 349 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 1nqtG1 GLY 350 H 0.13 0.07 0.23 -0.55 8.43 8.31 1nqtG1 GLY 350 HA2 0.19 0.04 0.41 -0.51 4.01 4.14 1nqtG1 GLY 350 HA3 0.18 0.02 0.39 -0.51 4.01 4.09 1nqtG1 PRO 351 HA 0.10 -0.10 0.57 -0.51 4.44 4.50 1nqtG1 PRO 351 HB2 0.09 -0.03 -0.07 -0.04 2.28 2.24 1nqtG1 PRO 351 HB3 0.08 0.14 -0.15 -0.04 2.02 2.06 1nqtG1 PRO 351 HG2 0.10 0.03 -0.07 -0.04 2.03 2.05 1nqtG1 PRO 351 HG3 0.07 0.08 -0.01 -0.04 2.03 2.13 1nqtG1 PRO 351 HD2 0.11 0.00 0.19 -0.04 3.68 3.94 1nqtG1 PRO 351 HD3 0.09 0.25 -0.34 -0.04 3.65 3.62 1nqtG1 THR 352 H 0.15 0.18 -0.05 -0.55 8.28 8.01 1nqtG1 THR 352 HA 0.14 0.23 0.99 -0.75 4.39 5.00 1nqtG1 THR 352 HB 0.31 0.06 0.01 -0.04 4.32 4.66 1nqtG1 THR 352 HG23 0.15 -0.00 -0.18 -0.04 1.22 1.15 1nqtG1 THR 353 H 0.09 0.47 0.23 -0.55 8.28 8.53 1nqtG1 THR 353 HA 0.09 0.25 0.81 -0.75 4.39 4.78 1nqtG1 THR 353 HB 0.00 0.11 0.13 -0.04 4.32 4.53 1nqtG1 THR 353 HG23 0.04 0.19 0.03 -0.04 1.22 1.43 1nqtG1 PRO 354 HA 0.12 0.07 0.39 -0.51 4.44 4.51 1nqtG1 PRO 354 HB2 -0.08 0.02 0.10 -0.04 2.28 2.27 1nqtG1 PRO 354 HB3 -0.10 0.11 0.08 -0.04 2.02 2.06 1nqtG1 PRO 354 HG2 -0.30 0.08 0.08 -0.04 2.03 1.86 1nqtG1 PRO 354 HG3 -0.44 0.06 0.11 -0.04 2.03 1.72 1nqtG1 PRO 354 HD2 -0.06 0.14 0.21 -0.04 3.68 3.93 1nqtG1 PRO 354 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 1nqtG1 GLU 355 H -0.02 0.10 -0.26 -0.55 8.60 7.88 1nqtG1 GLU 355 HA -0.02 0.16 0.47 -0.75 4.29 4.14 1nqtG1 GLU 355 HB2 -0.03 -0.11 0.05 -0.04 2.09 1.96 1nqtG1 GLU 355 HB3 -0.04 0.09 0.08 -0.04 1.99 2.08 1nqtG1 GLU 355 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.25 1nqtG1 GLU 355 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 1nqtG1 ALA 356 H -0.00 0.32 -0.22 -0.55 8.40 7.95 1nqtG1 ALA 356 HA -0.20 0.12 0.29 -0.75 4.34 3.80 1nqtG1 ALA 356 HB3 -0.08 -0.01 -0.14 -0.04 1.41 1.14 1nqtG1 ASP 357 H 0.10 0.28 -0.28 -0.55 8.40 7.95 1nqtG1 ASP 357 HA 0.30 0.06 0.31 -0.75 4.63 4.55 1nqtG1 ASP 357 HB2 0.16 0.11 0.10 -0.04 2.71 3.04 1nqtG1 ASP 357 HB3 0.13 0.04 -0.06 -0.04 2.70 2.77 1nqtG1 LYS 358 H 0.05 0.36 -0.14 -0.55 8.42 8.14 1nqtG1 LYS 358 HA 0.04 0.02 0.30 -0.75 4.32 3.92 1nqtG1 LYS 358 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 1nqtG1 LYS 358 HB3 -0.01 0.18 0.14 -0.04 1.79 2.07 1nqtG1 LYS 358 HG2 -0.00 0.04 -0.21 -0.04 1.46 1.24 1nqtG1 LYS 358 HG3 0.00 -0.01 0.02 -0.04 1.46 1.42 1nqtG1 LYS 358 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1nqtG1 LYS 358 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 1nqtG1 LYS 358 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.89 1nqtG1 LYS 358 HE3 -0.03 0.09 0.03 -0.04 2.99 3.05 1nqtG1 ILE 359 H -0.04 0.27 -0.36 -0.55 8.25 7.58 1nqtG1 ILE 359 HA -0.02 0.03 0.33 -0.75 4.18 3.77 1nqtG1 ILE 359 HB -0.26 0.06 0.10 -0.04 1.89 1.75 1nqtG1 ILE 359 HG12 -0.07 -0.01 0.02 -0.04 1.49 1.39 1nqtG1 ILE 359 HG13 -0.07 0.21 0.16 -0.04 1.21 1.47 1nqtG1 ILE 359 HG23 -0.12 0.01 -0.26 -0.04 0.93 0.52 1nqtG1 ILE 359 HD13 -0.13 -0.06 -0.04 -0.04 0.88 0.61 1nqtG1 PHE 360 H -0.08 0.57 -0.02 -0.55 8.34 8.26 1nqtG1 PHE 360 HA 0.01 0.10 0.23 -0.75 4.62 4.20 1nqtG1 PHE 360 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 1nqtG1 PHE 360 HB3 0.01 -0.02 -0.11 -0.04 3.06 2.89 1nqtG1 PHE 360 HD2 0.03 -0.00 -0.15 -0.04 7.28 7.11 1nqtG1 PHE 360 HE2 0.03 -0.05 -0.10 -0.04 7.38 7.23 1nqtG1 PHE 360 HZ 0.04 -0.08 -0.09 -0.04 7.32 7.14 1nqtG1 LEU 361 H 0.13 0.51 -0.62 -0.55 8.37 7.84 1nqtG1 LEU 361 HA 0.05 -0.01 0.65 -0.75 4.35 4.29 1nqtG1 LEU 361 HB2 0.07 0.16 0.10 -0.04 1.64 1.93 1nqtG1 LEU 361 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1nqtG1 LEU 361 HG 0.04 0.03 -0.05 -0.04 1.64 1.62 1nqtG1 LEU 361 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 1nqtG1 LEU 361 HD23 0.00 -0.05 0.04 -0.04 0.89 0.85 1nqtG1 GLU 362 H 0.04 0.56 0.20 -0.55 8.60 8.86 1nqtG1 GLU 362 HA 0.02 -0.06 0.36 -0.75 4.29 3.86 1nqtG1 GLU 362 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 1nqtG1 GLU 362 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 1nqtG1 GLU 362 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1nqtG1 GLU 362 HG3 0.01 0.08 0.23 -0.04 2.34 2.62 1nqtG1 ARG 363 H 0.07 0.30 -0.53 -0.55 8.46 7.74 1nqtG1 ARG 363 HA 0.03 0.19 0.96 -0.75 4.34 4.77 1nqtG1 ARG 363 HB2 0.07 0.08 0.15 -0.04 1.90 2.15 1nqtG1 ARG 363 HB3 0.04 -0.07 -0.02 -0.04 1.80 1.71 1nqtG1 ARG 363 HG2 0.07 0.17 -0.21 -0.04 1.67 1.66 1nqtG1 ARG 363 HG3 0.16 0.03 -0.17 -0.04 1.67 1.65 1nqtG1 ARG 363 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1nqtG1 ARG 363 HD3 -0.00 -0.13 -0.20 -0.04 3.22 2.85 1nqtG1 ASN 364 H 0.03 0.33 -0.37 -0.55 8.53 7.98 1nqtG1 ASN 364 HA 0.01 -0.09 0.39 -0.75 4.76 4.31 1nqtG1 ASN 364 HB2 0.02 0.08 -0.17 -0.04 2.88 2.77 1nqtG1 ASN 364 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1nqtG1 ASN 364 HD21 -0.00 -0.11 0.03 -0.04 7.03 6.91 1nqtG1 ASN 364 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1nqtG1 ILE 365 H 0.03 0.28 0.14 -0.55 8.25 8.16 1nqtG1 ILE 365 HA -0.02 0.25 0.72 -0.75 4.18 4.37 1nqtG1 ILE 365 HB 0.09 -0.12 0.02 -0.04 1.89 1.84 1nqtG1 ILE 365 HG12 0.17 0.03 -0.47 -0.04 1.49 1.19 1nqtG1 ILE 365 HG13 0.42 -0.13 -0.08 -0.04 1.21 1.37 1nqtG1 ILE 365 HG23 -0.47 -0.06 -0.36 -0.04 0.93 -0.00 1nqtG1 ILE 365 HD13 0.07 0.14 0.12 -0.04 0.88 1.17 1nqtG1 MET 366 H -0.08 0.59 0.10 -0.55 8.47 8.53 1nqtG1 MET 366 HA -0.10 0.13 0.88 -0.75 4.52 4.67 1nqtG1 MET 366 HB2 -0.05 0.09 0.08 -0.04 2.15 2.23 1nqtG1 MET 366 HB3 -0.07 -0.00 0.24 -0.04 2.03 2.16 1nqtG1 MET 366 HG2 -0.21 -0.08 -0.30 -0.04 2.63 2.00 1nqtG1 MET 366 HG3 -0.13 0.00 0.05 -0.04 2.56 2.44 1nqtG1 MET 366 HE3 -0.57 -0.02 -0.09 -0.04 2.10 1.38 1nqtG1 VAL 367 H -0.13 0.31 0.21 -0.55 8.24 8.08 1nqtG1 VAL 367 HA -0.18 0.16 0.87 -0.75 4.13 4.23 1nqtG1 VAL 367 HB -0.07 -0.09 0.16 -0.04 2.12 2.09 1nqtG1 VAL 367 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 1nqtG1 VAL 367 HG23 -0.20 0.06 -0.17 -0.04 0.95 0.61 1nqtG1 ILE 368 H -0.11 0.86 0.32 -0.55 8.25 8.77 1nqtG1 ILE 368 HA -0.20 0.14 0.72 -0.75 4.18 4.10 1nqtG1 ILE 368 HB -0.03 -0.07 0.23 -0.04 1.89 1.98 1nqtG1 ILE 368 HG12 -0.48 0.06 -0.07 -0.04 1.49 0.96 1nqtG1 ILE 368 HG13 -0.27 -0.06 -0.21 -0.04 1.21 0.63 1nqtG1 ILE 368 HG23 0.12 0.00 -0.15 -0.04 0.93 0.86 1nqtG1 ILE 368 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.69 1nqtG1 PRO 369 HA -0.01 -0.05 0.39 -0.51 4.44 4.26 1nqtG1 PRO 369 HB2 0.02 -0.04 -0.04 -0.04 2.28 2.17 1nqtG1 PRO 369 HB3 -0.05 0.00 0.07 -0.04 2.02 2.01 1nqtG1 PRO 369 HG2 -0.08 0.19 -0.16 -0.04 2.03 1.94 1nqtG1 PRO 369 HG3 -0.07 0.00 -0.05 -0.04 2.03 1.88 1nqtG1 PRO 369 HD2 0.02 0.14 0.04 -0.04 3.68 3.85 1nqtG1 PRO 369 HD3 -0.15 0.31 0.43 -0.04 3.65 4.20 1nqtG1 ASP 370 H 0.03 0.13 0.24 -0.55 8.40 8.25 1nqtG1 ASP 370 HA 0.03 0.24 0.52 -0.75 4.63 4.66 1nqtG1 ASP 370 HB2 0.05 0.07 0.14 -0.04 2.71 2.94 1nqtG1 ASP 370 HB3 0.06 0.08 0.36 -0.04 2.70 3.16 1nqtG1 LEU 371 H -0.01 0.00 -0.16 -0.55 8.37 7.65 1nqtG1 LEU 371 HA -0.04 0.06 0.26 -0.75 4.35 3.87 1nqtG1 LEU 371 HB2 -0.29 -0.06 0.06 -0.04 1.64 1.32 1nqtG1 LEU 371 HB3 -0.14 -0.08 -0.07 -0.04 1.64 1.31 1nqtG1 LEU 371 HG -0.16 0.11 -0.22 -0.04 1.64 1.33 1nqtG1 LEU 371 HD13 -0.88 0.00 -0.06 -0.04 0.93 -0.05 1nqtG1 LEU 371 HD23 -0.36 0.02 -0.20 -0.04 0.89 0.31 1nqtG1 TYR 372 H 0.10 0.23 -0.84 -0.55 8.29 7.24 1nqtG1 TYR 372 HA -0.05 0.30 1.04 -0.75 4.56 5.09 1nqtG1 TYR 372 HB2 -0.04 0.07 -0.15 -0.04 3.06 2.90 1nqtG1 TYR 372 HB3 -0.04 -0.10 -0.06 -0.04 2.98 2.74 1nqtG1 TYR 372 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.91 1nqtG1 TYR 372 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.68 1nqtG1 LEU 373 H 0.09 0.72 0.15 -0.55 8.37 8.79 1nqtG1 LEU 373 HA -0.41 0.10 0.39 -0.75 4.35 3.67 1nqtG1 LEU 373 HB2 0.13 -0.02 -0.10 -0.04 1.64 1.61 1nqtG1 LEU 373 HB3 0.02 0.17 0.00 -0.04 1.64 1.79 1nqtG1 LEU 373 HG -0.02 -0.09 -0.15 -0.04 1.64 1.35 1nqtG1 LEU 373 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1nqtG1 LEU 373 HD23 0.04 0.06 -0.40 -0.04 0.89 0.55 1nqtG1 ASN 374 H -0.05 0.37 -0.02 -0.55 8.53 8.30 1nqtG1 ASN 374 HA -0.06 0.14 0.92 -0.75 4.76 5.01 1nqtG1 ASN 374 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.79 1nqtG1 ASN 374 HB3 -0.00 0.16 0.01 -0.04 2.79 2.92 1nqtG1 ASN 374 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.86 1nqtG1 ASN 374 HD22 0.00 0.00 -0.07 -0.04 7.74 7.64 1nqtG1 ALA 375 H -0.18 0.41 -0.80 -0.55 8.40 7.29 1nqtG1 ALA 375 HA -0.08 0.09 0.61 -0.75 4.34 4.20 1nqtG1 ALA 375 HB3 -0.14 0.10 -0.06 -0.04 1.41 1.27 1nqtG1 GLY 376 H -0.11 0.16 -0.15 -0.55 8.43 7.78 1nqtG1 GLY 376 HA2 -0.13 0.16 0.33 -0.51 4.01 3.86 1nqtG1 GLY 376 HA3 -0.09 0.06 0.25 -0.51 4.01 3.72 1nqtG1 GLY 377 H -0.06 0.09 -0.22 -0.55 8.43 7.70 1nqtG1 GLY 377 HA2 -0.05 -0.04 0.20 -0.51 4.01 3.61 1nqtG1 GLY 377 HA3 -0.05 0.06 0.21 -0.51 4.01 3.72 1nqtG1 VAL 378 H -0.06 0.09 -0.39 -0.55 8.24 7.34 1nqtG1 VAL 378 HA -0.02 -0.00 0.25 -0.75 4.13 3.60 1nqtG1 VAL 378 HB -0.08 0.17 0.06 -0.04 2.12 2.23 1nqtG1 VAL 378 HG13 -0.05 0.04 -0.22 -0.04 0.97 0.70 1nqtG1 VAL 378 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1nqtG1 THR 379 H -0.13 0.55 -0.06 -0.55 8.28 8.09 1nqtG1 THR 379 HA -0.20 0.06 0.37 -0.75 4.39 3.86 1nqtG1 THR 379 HB -0.21 0.06 0.24 -0.04 4.32 4.36 1nqtG1 THR 379 HG23 -0.31 -0.01 -0.04 -0.04 1.22 0.82 1nqtG1 VAL 380 H -0.24 0.45 -0.18 -0.55 8.24 7.72 1nqtG1 VAL 380 HA -0.73 -0.00 0.36 -0.75 4.13 3.00 1nqtG1 VAL 380 HB -0.06 0.13 0.07 -0.04 2.12 2.22 1nqtG1 VAL 380 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.74 1nqtG1 VAL 380 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1nqtG1 SER 381 H -0.06 0.66 -0.03 -0.55 8.46 8.48 1nqtG1 SER 381 HA 0.08 -0.18 0.32 -0.75 4.49 3.95 1nqtG1 SER 381 HB2 0.06 -0.11 0.01 -0.04 3.95 3.87 1nqtG1 SER 381 HB3 0.02 -0.04 0.02 -0.04 3.93 3.88 1nqtG1 TYR 382 H 0.07 0.57 -0.36 -0.55 8.29 8.02 1nqtG1 TYR 382 HA 0.30 0.08 0.44 -0.75 4.56 4.62 1nqtG1 TYR 382 HB2 -0.21 -0.01 0.03 -0.04 3.06 2.83 1nqtG1 TYR 382 HB3 -0.19 0.30 0.22 -0.04 2.98 3.27 1nqtG1 TYR 382 HD2 0.03 0.02 0.01 -0.04 7.15 7.17 1nqtG1 TYR 382 HE2 0.20 0.02 -0.01 -0.04 6.85 7.02 1nqtG1 PHE 383 H -0.03 0.39 -0.05 -0.55 8.34 8.09 1nqtG1 PHE 383 HA -0.16 0.01 0.28 -0.75 4.62 3.99 1nqtG1 PHE 383 HB2 -0.00 0.18 0.20 -0.04 3.15 3.48 1nqtG1 PHE 383 HB3 -0.14 -0.14 -0.02 -0.04 3.06 2.72 1nqtG1 PHE 383 HD2 -0.19 -0.10 -0.02 -0.04 7.28 6.94 1nqtG1 PHE 383 HE2 0.03 0.05 -0.14 -0.04 7.38 7.27 1nqtG1 PHE 383 HZ 0.01 0.26 -0.24 -0.04 7.32 7.30 1nqtG1 GLU 384 H 0.21 0.52 -0.07 -0.55 8.60 8.72 1nqtG1 GLU 384 HA 0.18 -0.09 0.37 -0.75 4.29 3.99 1nqtG1 GLU 384 HB2 0.13 -0.19 0.08 -0.04 2.09 2.07 1nqtG1 GLU 384 HB3 0.16 0.16 0.15 -0.04 1.99 2.42 1nqtG1 GLU 384 HG2 0.15 0.22 -0.19 -0.04 2.34 2.47 1nqtG1 GLU 384 HG3 0.10 0.11 0.02 -0.04 2.34 2.53 1nqtG1 TRP 385 H 0.40 0.54 -0.37 -0.55 7.97 7.99 1nqtG1 TRP 385 HA 0.07 0.02 0.34 -0.75 4.62 4.30 1nqtG1 TRP 385 HB2 0.25 0.05 0.17 -0.04 3.23 3.66 1nqtG1 TRP 385 HB3 0.28 0.20 0.27 -0.04 3.23 3.94 1nqtG1 TRP 385 HD1 0.01 0.02 -0.00 -0.04 7.22 7.21 1nqtG1 TRP 385 HE1 -0.03 0.18 -0.01 -0.04 10.20 10.30 1nqtG1 TRP 385 HE3 0.41 -0.04 -0.03 -0.04 7.59 7.89 1nqtG1 TRP 385 HZ2 0.07 0.18 0.03 -0.04 7.44 7.68 1nqtG1 TRP 385 HZ3 0.34 -0.05 -0.03 -0.04 7.13 7.35 1nqtG1 TRP 385 HH2 0.20 -0.02 -0.01 -0.04 7.19 7.32 1nqtG1 LEU 386 H 0.33 0.55 0.04 -0.55 8.37 8.74 1nqtG1 LEU 386 HA -0.19 0.03 0.34 -0.75 4.35 3.78 1nqtG1 LEU 386 HB2 0.13 0.00 0.05 -0.04 1.64 1.78 1nqtG1 LEU 386 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1nqtG1 LEU 386 HG -0.04 0.27 -0.01 -0.04 1.64 1.83 1nqtG1 LEU 386 HD13 -0.59 -0.03 -0.07 -0.04 0.93 0.20 1nqtG1 LEU 386 HD23 0.21 0.00 -0.02 -0.04 0.89 1.05 1nqtG1 LYS 387 H 0.16 0.83 -0.30 -0.55 8.42 8.56 1nqtG1 LYS 387 HA -0.24 -0.06 0.38 -0.75 4.32 3.65 1nqtG1 LYS 387 HB2 0.23 -0.16 0.07 -0.04 1.87 1.96 1nqtG1 LYS 387 HB3 0.09 0.35 0.25 -0.04 1.79 2.43 1nqtG1 LYS 387 HG2 -0.07 0.11 -0.30 -0.04 1.46 1.16 1nqtG1 LYS 387 HG3 -0.12 -0.03 -0.11 -0.04 1.46 1.16 1nqtG1 LYS 387 HD2 0.07 -0.22 0.00 -0.04 1.69 1.51 1nqtG1 LYS 387 HD3 0.03 0.11 -0.22 -0.04 1.68 1.55 1nqtG1 LYS 387 HE2 -0.07 0.14 -0.14 -0.04 2.99 2.89 1nqtG1 LYS 387 HE3 -0.09 -0.14 -0.08 -0.04 2.99 2.64 1nqtG1 ASN 388 H -0.02 0.68 0.01 -0.55 8.53 8.64 1nqtG1 ASN 388 HA -0.21 -0.08 0.31 -0.75 4.76 4.03 1nqtG1 ASN 388 HB2 -0.08 0.21 0.18 -0.04 2.88 3.14 1nqtG1 ASN 388 HB3 -0.10 -0.13 -0.11 -0.04 2.79 2.40 1nqtG1 ASN 388 HD21 0.01 0.23 0.14 -0.04 7.03 7.37 1nqtG1 ASN 388 HD22 -0.08 -0.17 0.05 -0.04 7.74 7.50 1nqtG1 LEU 389 H -0.23 0.41 -0.35 -0.55 8.37 7.65 1nqtG1 LEU 389 HA -0.08 0.08 0.64 -0.75 4.35 4.24 1nqtG1 LEU 389 HB2 -0.34 0.05 0.09 -0.04 1.64 1.40 1nqtG1 LEU 389 HB3 -0.23 -0.06 0.04 -0.04 1.64 1.35 1nqtG1 LEU 389 HG -0.80 0.06 -0.08 -0.04 1.64 0.78 1nqtG1 LEU 389 HD13 -1.05 -0.01 -0.06 -0.04 0.93 -0.23 1nqtG1 LEU 389 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.57 1nqtG1 ASN 390 H -0.15 0.54 -0.03 -0.55 8.53 8.35 1nqtG1 ASN 390 HA -0.08 0.05 0.63 -0.75 4.76 4.61 1nqtG1 ASN 390 HB2 -0.27 0.06 0.19 -0.04 2.88 2.81 1nqtG1 ASN 390 HB3 -0.22 -0.13 0.09 -0.04 2.79 2.49 1nqtG1 ASN 390 HD21 -0.15 -0.13 -0.20 -0.04 7.03 6.51 1nqtG1 ASN 390 HD22 -0.56 -0.07 -0.16 -0.04 7.74 6.91 1nqtG1 HIS 391 H -0.15 0.37 -0.21 -0.55 8.41 7.87 1nqtG1 HIS 391 HA -0.10 0.04 0.24 -0.75 4.63 4.05 1nqtG1 HIS 391 HB2 -0.10 0.23 -0.15 -0.04 3.26 3.20 1nqtG1 HIS 391 HB3 -0.08 -0.12 0.20 -0.04 3.20 3.16 1nqtG1 HIS 391 HD2 -0.06 -0.11 0.02 -0.04 6.97 6.78 1nqtG1 HIS 391 HE1 -0.06 0.07 0.17 -0.04 7.75 7.88 1nqtG1 VAL 392 H -0.16 0.27 -0.27 -0.55 8.24 7.53 1nqtG1 VAL 392 HA -0.09 0.08 0.71 -0.75 4.13 4.07 1nqtG1 VAL 392 HB -0.18 -0.02 -0.11 -0.04 2.12 1.77 1nqtG1 VAL 392 HG13 -0.12 0.06 -0.08 -0.04 0.97 0.79 1nqtG1 VAL 392 HG23 -0.06 0.04 -0.30 -0.04 0.95 0.58 1nqtG1 SER 393 H -0.10 0.12 0.10 -0.55 8.46 8.04 1nqtG1 SER 393 HA -0.12 0.05 0.44 -0.75 4.49 4.11 1nqtG1 SER 393 HB2 -0.09 -0.04 0.13 -0.04 3.95 3.90 1nqtG1 SER 393 HB3 -0.06 0.06 0.15 -0.04 3.93 4.03 1nqtG1 TYR 394 H 0.09 0.04 0.20 -0.55 8.29 8.07 1nqtG1 TYR 394 HA -0.14 0.13 0.50 -0.75 4.56 4.31 1nqtG1 TYR 394 HB2 -0.08 -0.11 0.20 -0.04 3.06 3.02 1nqtG1 TYR 394 HB3 -0.14 0.01 0.07 -0.04 2.98 2.88 1nqtG1 TYR 394 HD2 -0.12 -0.08 0.05 -0.04 7.15 6.95 1nqtG1 TYR 394 HE2 -0.12 0.08 -0.03 -0.04 6.85 6.74 1nqtG1 GLY 395 H -0.17 0.19 0.18 -0.55 8.43 8.08 1nqtG1 GLY 395 HA2 -0.55 -0.05 0.35 -0.51 4.01 3.25 1nqtG1 GLY 395 HA3 -1.12 0.13 0.34 -0.51 4.01 2.85 1nqtG1 ARG 396 H -0.14 0.45 -0.32 -0.55 8.46 7.90 1nqtG1 ARG 396 HA 0.05 0.08 0.27 -0.75 4.34 3.99 1nqtG1 ARG 396 HB2 -0.06 0.13 0.06 -0.04 1.90 1.99 1nqtG1 ARG 396 HB3 -0.06 0.03 -0.04 -0.04 1.80 1.70 1nqtG1 ARG 396 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 1nqtG1 ARG 396 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1nqtG1 ARG 396 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 1nqtG1 ARG 396 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 1nqtG1 LEU 397 H -0.12 0.04 -0.16 -0.55 8.37 7.59 1nqtG1 LEU 397 HA -0.02 0.27 0.87 -0.75 4.35 4.71 1nqtG1 LEU 397 HB2 -0.10 -0.03 0.03 -0.04 1.64 1.50 1nqtG1 LEU 397 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 1nqtG1 LEU 397 HG -0.04 0.04 0.01 -0.04 1.64 1.61 1nqtG1 LEU 397 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1nqtG1 LEU 397 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 1nqtG1 THR 398 H -0.18 0.04 -0.32 -0.55 8.28 7.27 1nqtG1 THR 398 HA -0.03 0.24 0.97 -0.75 4.39 4.81 1nqtG1 THR 398 HB -0.08 0.02 -0.03 -0.04 4.32 4.19 1nqtG1 THR 398 HG23 -0.15 0.02 -0.10 -0.04 1.22 0.95 1nqtG1 PHE 399 H -0.38 0.23 0.10 -0.55 8.34 7.74 1nqtG1 PHE 399 HA 0.04 0.00 0.30 -0.75 4.62 4.21 1nqtG1 PHE 399 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1nqtG1 PHE 399 HB3 0.03 0.10 -0.08 -0.04 3.06 3.07 1nqtG1 PHE 399 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1nqtG1 PHE 399 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1nqtG1 PHE 399 HZ 0.02 0.10 -0.37 -0.04 7.32 7.03 1nqtG1 LYS 400 H 0.21 0.14 -0.22 -0.55 8.42 7.99 1nqtG1 LYS 400 HA 0.12 0.08 0.46 -0.75 4.32 4.22 1nqtG1 LYS 400 HB2 0.11 0.04 0.10 -0.04 1.87 2.08 1nqtG1 LYS 400 HB3 0.12 0.01 0.11 -0.04 1.79 1.99 1nqtG1 LYS 400 HG2 0.08 0.02 -0.01 -0.04 1.46 1.51 1nqtG1 LYS 400 HG3 0.08 -0.05 -0.15 -0.04 1.46 1.30 1nqtG1 LYS 400 HD2 0.07 -0.01 0.06 -0.04 1.69 1.77 1nqtG1 LYS 400 HD3 0.06 0.03 0.03 -0.04 1.68 1.76 1nqtG1 LYS 400 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1nqtG1 LYS 400 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 1nqtG1 TYR 401 H 0.21 0.34 0.11 -0.55 8.29 8.40 1nqtG1 TYR 401 HA 0.05 -0.01 0.39 -0.75 4.56 4.24 1nqtG1 TYR 401 HB2 0.01 0.06 0.22 -0.04 3.06 3.31 1nqtG1 TYR 401 HB3 0.01 0.00 0.18 -0.04 2.98 3.13 1nqtG1 TYR 401 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 1nqtG1 TYR 401 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1nqtG1 GLU 402 H 0.22 0.33 -0.50 -0.55 8.60 8.10 1nqtG1 GLU 402 HA 0.15 0.00 0.33 -0.75 4.29 4.02 1nqtG1 GLU 402 HB2 0.14 -0.10 -0.16 -0.04 2.09 1.93 1nqtG1 GLU 402 HB3 0.15 0.12 -0.14 -0.04 1.99 2.07 1nqtG1 GLU 402 HG2 0.11 -0.01 0.01 -0.04 2.34 2.41 1nqtG1 GLU 402 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.30 1nqtG1 ARG 403 H 0.09 0.46 -0.31 -0.55 8.46 8.15 1nqtG1 ARG 403 HA -0.12 -0.01 0.47 -0.75 4.34 3.93 1nqtG1 ARG 403 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 1nqtG1 ARG 403 HB3 0.07 0.20 0.35 -0.04 1.80 2.37 1nqtG1 ARG 403 HG2 0.17 -0.04 -0.07 -0.04 1.67 1.69 1nqtG1 ARG 403 HG3 -0.01 -0.09 -0.18 -0.04 1.67 1.34 1nqtG1 ARG 403 HD2 0.21 -0.05 -0.02 -0.04 3.22 3.32 1nqtG1 ARG 403 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1nqtG1 ASP 404 H 0.04 0.62 0.03 -0.55 8.40 8.54 1nqtG1 ASP 404 HA 0.19 0.00 0.36 -0.75 4.63 4.43 1nqtG1 ASP 404 HB2 -0.08 0.10 0.25 -0.04 2.71 2.95 1nqtG1 ASP 404 HB3 0.11 -0.04 0.02 -0.04 2.70 2.75 1nqtG1 SER 405 H -0.12 0.70 0.11 -0.55 8.46 8.60 1nqtG1 SER 405 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1nqtG1 SER 405 HB2 -0.15 0.03 0.11 -0.04 3.95 3.90 1nqtG1 SER 405 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1nqtG1 ASN 406 H -0.02 0.46 -0.41 -0.55 8.53 8.01 1nqtG1 ASN 406 HA 0.03 -0.09 0.36 -0.75 4.76 4.31 1nqtG1 ASN 406 HB2 -0.26 0.34 0.22 -0.04 2.88 3.13 1nqtG1 ASN 406 HB3 -0.23 -0.10 0.01 -0.04 2.79 2.42 1nqtG1 ASN 406 HD21 0.17 -0.10 -0.01 -0.04 7.03 7.06 1nqtG1 ASN 406 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 1nqtG1 TYR 407 H -0.13 0.61 0.10 -0.55 8.29 8.31 1nqtG1 TYR 407 HA -0.06 -0.03 0.48 -0.75 4.56 4.19 1nqtG1 TYR 407 HB2 -0.12 0.07 0.15 -0.04 3.06 3.12 1nqtG1 TYR 407 HB3 -0.13 -0.06 0.04 -0.04 2.98 2.79 1nqtG1 TYR 407 HD2 -0.09 -0.03 -0.04 -0.04 7.15 6.95 1nqtG1 TYR 407 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 1nqtG1 HIS 408 H 0.14 0.66 -0.19 -0.55 8.41 8.47 1nqtG1 HIS 408 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 1nqtG1 HIS 408 HB2 -0.01 0.26 0.16 -0.04 3.26 3.64 1nqtG1 HIS 408 HB3 -0.00 -0.07 -0.03 -0.04 3.20 3.05 1nqtG1 HIS 408 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1nqtG1 HIS 408 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 1nqtG1 LEU 409 H 0.10 0.51 -0.11 -0.55 8.37 8.32 1nqtG1 LEU 409 HA 0.07 0.01 0.41 -0.75 4.35 4.09 1nqtG1 LEU 409 HB2 0.07 0.21 0.24 -0.04 1.64 2.12 1nqtG1 LEU 409 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.60 1nqtG1 LEU 409 HG 0.05 -0.03 -0.00 -0.04 1.64 1.62 1nqtG1 LEU 409 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 1nqtG1 LEU 409 HD23 0.06 0.03 -0.14 -0.04 0.89 0.81 1nqtG1 LEU 410 H 0.07 0.59 0.06 -0.55 8.37 8.55 1nqtG1 LEU 410 HA 0.06 -0.01 0.27 -0.75 4.35 3.92 1nqtG1 LEU 410 HB2 0.08 0.11 0.03 -0.04 1.64 1.82 1nqtG1 LEU 410 HB3 0.07 -0.08 -0.31 -0.04 1.64 1.27 1nqtG1 LEU 410 HG 0.05 0.14 -0.02 -0.04 1.64 1.77 1nqtG1 LEU 410 HD13 0.07 0.04 -0.28 -0.04 0.93 0.72 1nqtG1 LEU 410 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1nqtG1 MET 411 H 0.05 0.67 -0.35 -0.55 8.47 8.29 1nqtG1 MET 411 HA 0.02 -0.06 0.48 -0.75 4.52 4.21 1nqtG1 MET 411 HB2 -0.01 0.44 0.22 -0.04 2.15 2.76 1nqtG1 MET 411 HB3 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1nqtG1 MET 411 HG2 -0.02 -0.06 0.07 -0.04 2.63 2.57 1nqtG1 MET 411 HG3 -0.08 -0.01 0.00 -0.04 2.56 2.43 1nqtG1 MET 411 HE3 -0.07 -0.00 -0.01 -0.04 2.10 1.98 1nqtG1 SER 412 H 0.05 0.61 -0.25 -0.55 8.46 8.33 1nqtG1 SER 412 HA 0.04 0.03 0.66 -0.75 4.49 4.46 1nqtG1 SER 412 HB2 0.05 0.09 0.24 -0.04 3.95 4.28 1nqtG1 SER 412 HB3 0.04 -0.09 0.07 -0.04 3.93 3.91 1nqtG1 VAL 413 H 0.04 0.51 0.05 -0.55 8.24 8.29 1nqtG1 VAL 413 HA 0.03 0.01 0.30 -0.75 4.13 3.71 1nqtG1 VAL 413 HB 0.04 0.12 0.14 -0.04 2.12 2.38 1nqtG1 VAL 413 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 1nqtG1 VAL 413 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 1nqtG1 GLN 414 H 0.04 0.52 -0.30 -0.55 8.47 8.18 1nqtG1 GLN 414 HA 0.04 -0.00 0.24 -0.75 4.36 3.89 1nqtG1 GLN 414 HB2 0.03 -0.22 0.10 -0.04 2.15 2.02 1nqtG1 GLN 414 HB3 0.02 0.08 0.13 -0.04 2.02 2.22 1nqtG1 GLN 414 HG2 0.02 0.00 -0.27 -0.04 2.40 2.11 1nqtG1 GLN 414 HG3 0.03 0.10 -0.00 -0.04 2.39 2.49 1nqtG1 GLN 414 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 1nqtG1 GLN 414 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 1nqtG1 GLU 415 H 0.03 0.45 -0.10 -0.55 8.60 8.43 1nqtG1 GLU 415 HA 0.03 0.03 0.47 -0.75 4.29 4.06 1nqtG1 GLU 415 HB2 0.03 0.10 0.27 -0.04 2.09 2.45 1nqtG1 GLU 415 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1nqtG1 GLU 415 HG2 0.03 -0.02 0.10 -0.04 2.34 2.41 1nqtG1 GLU 415 HG3 0.02 0.09 0.14 -0.04 2.34 2.54 1nqtG1 SER 416 H 0.03 0.84 -0.00 -0.55 8.46 8.78 1nqtG1 SER 416 HA 0.03 -0.03 0.34 -0.75 4.49 4.08 1nqtG1 SER 416 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 1nqtG1 SER 416 HB3 0.03 -0.05 0.03 -0.04 3.93 3.89 1nqtG1 LEU 417 H 0.04 0.54 -0.43 -0.55 8.37 7.97 1nqtG1 LEU 417 HA 0.04 0.05 0.39 -0.75 4.35 4.07 1nqtG1 LEU 417 HB2 0.04 0.32 0.12 -0.04 1.64 2.08 1nqtG1 LEU 417 HB3 0.05 -0.08 -0.12 -0.04 1.64 1.45 1nqtG1 LEU 417 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 1nqtG1 LEU 417 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1nqtG1 LEU 417 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1nqtG1 GLU 418 H 0.04 0.40 -0.21 -0.55 8.60 8.28 1nqtG1 GLU 418 HA 0.11 -0.07 0.53 -0.75 4.29 4.10 1nqtG1 GLU 418 HB2 0.02 0.08 0.23 -0.04 2.09 2.38 1nqtG1 GLU 418 HB3 -0.02 0.12 0.12 -0.04 1.99 2.17 1nqtG1 GLU 418 HG2 0.04 -0.35 -0.06 -0.04 2.34 1.92 1nqtG1 GLU 418 HG3 0.05 0.18 0.01 -0.04 2.34 2.54 1nqtG1 ARG 419 H 0.03 0.59 -0.19 -0.55 8.46 8.34 1nqtG1 ARG 419 HA 0.01 0.01 0.66 -0.75 4.34 4.26 1nqtG1 ARG 419 HB2 0.02 0.12 0.25 -0.04 1.90 2.25 1nqtG1 ARG 419 HB3 0.02 -0.10 0.12 -0.04 1.80 1.81 1nqtG1 ARG 419 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1nqtG1 ARG 419 HG3 0.02 0.14 0.00 -0.04 1.67 1.80 1nqtG1 ARG 419 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 1nqtG1 ARG 419 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1nqtG1 LYS 420 H 0.08 0.27 0.03 -0.55 8.42 8.25 1nqtG1 LYS 420 HA 0.05 -0.07 0.25 -0.75 4.32 3.79 1nqtG1 LYS 420 HB2 0.04 0.40 0.20 -0.04 1.87 2.47 1nqtG1 LYS 420 HB3 0.05 0.10 0.00 -0.04 1.79 1.91 1nqtG1 LYS 420 HG2 0.03 -0.09 0.11 -0.04 1.46 1.47 1nqtG1 LYS 420 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 1nqtG1 LYS 420 HD2 0.01 -0.07 0.05 -0.04 1.69 1.63 1nqtG1 LYS 420 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1nqtG1 LYS 420 HE2 0.03 0.17 0.15 -0.04 2.99 3.29 1nqtG1 LYS 420 HE3 0.01 -0.06 0.14 -0.04 2.99 3.04 1nqtG1 PHE 421 H 0.11 0.12 0.19 -0.55 8.34 8.20 1nqtG1 PHE 421 HA -0.02 -0.03 0.42 -0.75 4.62 4.23 1nqtG1 PHE 421 HB2 -0.01 0.28 0.24 -0.04 3.15 3.62 1nqtG1 PHE 421 HB3 -0.02 0.12 0.07 -0.04 3.06 3.19 1nqtG1 PHE 421 HD2 -0.02 -0.07 0.03 -0.04 7.28 7.18 1nqtG1 PHE 421 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1nqtG1 PHE 421 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1nqtG1 GLY 422 H 0.24 0.13 0.12 -0.55 8.43 8.38 1nqtG1 GLY 422 HA2 -0.16 0.14 0.58 -0.51 4.01 4.06 1nqtG1 GLY 422 HA3 -0.10 -0.01 0.45 -0.51 4.01 3.84 1nqtG1 LYS 423 H -0.45 0.80 0.15 -0.55 8.42 8.36 1nqtG1 LYS 423 HA -0.48 0.08 0.61 -0.75 4.32 3.79 1nqtG1 LYS 423 HB2 -1.50 0.03 -0.28 -0.04 1.87 0.08 1nqtG1 LYS 423 HB3 -0.57 -0.18 -0.01 -0.04 1.79 0.99 1nqtG1 LYS 423 HG2 -0.26 0.03 0.02 -0.04 1.46 1.21 1nqtG1 LYS 423 HG3 -0.21 -0.17 0.13 -0.04 1.46 1.17 1nqtG1 LYS 423 HD2 -0.33 0.12 0.09 -0.04 1.69 1.53 1nqtG1 LYS 423 HD3 -0.13 -0.02 0.06 -0.04 1.68 1.55 1nqtG1 LYS 423 HE2 -0.32 0.07 0.25 -0.04 2.99 2.95 1nqtG1 LYS 423 HE3 -0.14 0.01 0.11 -0.04 2.99 2.93 1nqtG1 HIS 424 H -0.19 0.12 0.16 -0.55 8.41 7.96 1nqtG1 HIS 424 HA -0.07 0.24 0.73 -0.75 4.63 4.77 1nqtG1 HIS 424 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.22 1nqtG1 HIS 424 HB3 -0.04 0.05 0.10 -0.04 3.20 3.26 1nqtG1 HIS 424 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.89 1nqtG1 HIS 424 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 1nqtG1 GLY 425 H -0.04 -0.06 -0.00 -0.55 8.43 7.77 1nqtG1 GLY 425 HA2 0.02 0.26 0.66 -0.51 4.01 4.43 1nqtG1 GLY 425 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 1nqtG1 GLY 426 H -0.07 -0.01 -0.10 -0.55 8.43 7.70 1nqtG1 GLY 426 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 1nqtG1 GLY 426 HA3 0.11 0.03 0.24 -0.51 4.01 3.89 1nqtG1 THR 427 H 0.08 0.14 -0.20 -0.55 8.28 7.76 1nqtG1 THR 427 HA 0.08 0.16 0.88 -0.75 4.39 4.75 1nqtG1 THR 427 HB 0.07 0.06 -0.08 -0.04 4.32 4.32 1nqtG1 THR 427 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 1nqtG1 ILE 428 H 0.04 0.12 0.01 -0.55 8.25 7.87 1nqtG1 ILE 428 HA 0.03 0.28 1.06 -0.75 4.18 4.79 1nqtG1 ILE 428 HB 0.02 -0.02 0.13 -0.04 1.89 1.99 1nqtG1 ILE 428 HG12 0.03 -0.04 0.07 -0.04 1.49 1.51 1nqtG1 ILE 428 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.15 1nqtG1 ILE 428 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1nqtG1 ILE 428 HD13 0.04 -0.03 -0.42 -0.04 0.88 0.42 1nqtG1 PRO 429 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1nqtG1 PRO 429 HB2 0.04 0.15 0.00 -0.04 2.28 2.44 1nqtG1 PRO 429 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1nqtG1 PRO 429 HG2 0.04 0.09 -0.30 -0.04 2.03 1.81 1nqtG1 PRO 429 HG3 0.04 0.02 -0.07 -0.04 2.03 1.98 1nqtG1 PRO 429 HD2 0.03 0.07 0.04 -0.04 3.68 3.79 1nqtG1 PRO 429 HD3 0.04 0.07 -0.45 -0.04 3.65 3.27 1nqtG1 ILE 430 H 0.03 0.13 -0.30 -0.55 8.25 7.56 1nqtG1 ILE 430 HA 0.05 -0.05 0.04 -0.75 4.18 3.46 1nqtG1 ILE 430 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 1nqtG1 ILE 430 HG12 0.01 -0.03 -0.14 -0.04 1.49 1.28 1nqtG1 ILE 430 HG13 0.00 0.06 -0.27 -0.04 1.21 0.96 1nqtG1 ILE 430 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1nqtG1 ILE 430 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1nqtG1 VAL 431 H 0.05 1.73 0.10 -0.55 8.24 9.56 1nqtG1 VAL 431 HA 0.04 0.17 1.08 -0.75 4.13 4.67 1nqtG1 VAL 431 HB 0.02 -0.03 -0.14 -0.04 2.12 1.92 1nqtG1 VAL 431 HG13 0.04 0.05 0.07 -0.04 0.97 1.08 1nqtG1 VAL 431 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1nqtG1 PRO 432 HA 0.15 0.06 0.53 -0.51 4.44 4.68 1nqtG1 PRO 432 HB2 -0.08 -0.06 -0.09 -0.04 2.28 2.01 1nqtG1 PRO 432 HB3 -0.42 -0.01 0.03 -0.04 2.02 1.58 1nqtG1 PRO 432 HG2 -0.15 0.03 0.00 -0.04 2.03 1.87 1nqtG1 PRO 432 HG3 -0.17 0.06 -0.04 -0.04 2.03 1.83 1nqtG1 PRO 432 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1nqtG1 PRO 432 HD3 0.07 0.28 0.17 -0.04 3.65 4.13 1nqtG1 THR 433 H 0.24 0.10 0.19 -0.55 8.28 8.26 1nqtG1 THR 433 HA 0.08 0.16 0.43 -0.75 4.39 4.31 1nqtG1 THR 433 HB 0.07 0.02 0.10 -0.04 4.32 4.47 1nqtG1 THR 433 HG23 0.08 0.05 0.11 -0.04 1.22 1.42 1nqtG1 ALA 434 H 0.05 0.20 0.18 -0.55 8.40 8.30 1nqtG1 ALA 434 HA 0.05 0.12 0.35 -0.75 4.34 4.10 1nqtG1 ALA 434 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1nqtG1 GLU 435 H 0.07 0.10 -0.20 -0.55 8.60 8.02 1nqtG1 GLU 435 HA 0.06 0.06 0.35 -0.75 4.29 4.00 1nqtG1 GLU 435 HB2 0.05 0.02 0.07 -0.04 2.09 2.18 1nqtG1 GLU 435 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 1nqtG1 GLU 435 HG2 0.06 0.00 -0.15 -0.04 2.34 2.21 1nqtG1 GLU 435 HG3 0.05 0.01 0.01 -0.04 2.34 2.36 1nqtG1 PHE 436 H 0.21 0.29 -0.28 -0.55 8.34 8.01 1nqtG1 PHE 436 HA 0.00 0.05 0.39 -0.75 4.62 4.31 1nqtG1 PHE 436 HB2 0.01 -0.07 0.13 -0.04 3.15 3.17 1nqtG1 PHE 436 HB3 0.00 0.06 0.06 -0.04 3.06 3.14 1nqtG1 PHE 436 HD2 -0.01 -0.08 0.09 -0.04 7.28 7.24 1nqtG1 PHE 436 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 1nqtG1 PHE 436 HZ -0.06 0.02 -0.01 -0.04 7.32 7.24 1nqtG1 GLN 437 H 0.11 0.53 -0.17 -0.55 8.47 8.40 1nqtG1 GLN 437 HA -0.10 0.04 0.34 -0.75 4.36 3.89 1nqtG1 GLN 437 HB2 0.01 0.07 -0.01 -0.04 2.15 2.18 1nqtG1 GLN 437 HB3 0.03 0.22 0.18 -0.04 2.02 2.41 1nqtG1 GLN 437 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1nqtG1 GLN 437 HG3 0.01 -0.04 -0.26 -0.04 2.39 2.06 1nqtG1 GLN 437 HE21 0.05 0.04 -0.05 -0.04 6.97 6.98 1nqtG1 GLN 437 HE22 0.00 -0.07 -0.10 -0.04 7.69 7.49 1nqtG1 ASP 438 H 0.05 0.57 -0.06 -0.55 8.40 8.41 1nqtG1 ASP 438 HA 0.02 0.00 0.34 -0.75 4.63 4.23 1nqtG1 ASP 438 HB2 0.05 0.10 0.08 -0.04 2.71 2.90 1nqtG1 ASP 438 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 1nqtG1 ARG 439 H 0.10 0.30 -0.63 -0.55 8.46 7.68 1nqtG1 ARG 439 HA 0.05 -0.02 0.47 -0.75 4.34 4.09 1nqtG1 ARG 439 HB2 0.12 0.00 0.11 -0.04 1.90 2.10 1nqtG1 ARG 439 HB3 0.27 0.33 0.29 -0.04 1.80 2.66 1nqtG1 ARG 439 HG2 0.14 0.00 -0.32 -0.04 1.67 1.45 1nqtG1 ARG 439 HG3 0.09 -0.08 -0.01 -0.04 1.67 1.62 1nqtG1 ARG 439 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1nqtG1 ARG 439 HD3 0.25 0.01 -0.01 -0.04 3.22 3.43 1nqtG1 ILE 440 H 0.04 0.72 0.17 -0.55 8.25 8.63 1nqtG1 ILE 440 HA -0.02 -0.01 0.41 -0.75 4.18 3.81 1nqtG1 ILE 440 HB -0.14 0.03 -0.08 -0.04 1.89 1.66 1nqtG1 ILE 440 HG12 -0.57 -0.10 -0.02 -0.04 1.49 0.76 1nqtG1 ILE 440 HG13 -0.12 0.76 0.25 -0.04 1.21 2.06 1nqtG1 ILE 440 HG23 -0.27 -0.02 0.06 -0.04 0.93 0.67 1nqtG1 ILE 440 HD13 -0.66 -0.06 -0.14 -0.04 0.88 -0.02 1nqtG1 SER 441 H -0.02 0.54 -0.22 -0.55 8.46 8.22 1nqtG1 SER 441 HA -0.02 0.07 0.61 -0.75 4.49 4.39 1nqtG1 SER 441 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1nqtG1 SER 441 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.76 1nqtG1 GLY 442 H -0.03 0.41 -0.10 -0.55 8.43 8.17 1nqtG1 GLY 442 HA2 -0.06 0.09 0.49 -0.51 4.01 4.02 1nqtG1 GLY 442 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.74 1nqtG1 ALA 443 H -0.15 0.25 -0.45 -0.55 8.40 7.51 1nqtG1 ALA 443 HA -0.21 -0.13 0.38 -0.75 4.34 3.62 1nqtG1 ALA 443 HB3 -0.53 0.03 0.04 -0.04 1.41 0.91 1nqtG1 SER 444 H -0.17 0.09 0.25 -0.55 8.46 8.08 1nqtG1 SER 444 HA -0.11 0.21 0.69 -0.75 4.49 4.54 1nqtG1 SER 444 HB2 0.11 -0.28 0.13 -0.04 3.95 3.87 1nqtG1 SER 444 HB3 0.01 0.16 0.07 -0.04 3.93 4.13 1nqtG1 GLU 445 H 0.18 0.20 0.18 -0.55 8.60 8.62 1nqtG1 GLU 445 HA 0.19 0.17 0.44 -0.75 4.29 4.33 1nqtG1 GLU 445 HB2 0.01 0.13 0.23 -0.04 2.09 2.42 1nqtG1 GLU 445 HB3 0.02 -0.13 0.25 -0.04 1.99 2.09 1nqtG1 GLU 445 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 1nqtG1 GLU 445 HG3 0.15 -0.00 0.17 -0.04 2.34 2.62 1nqtG1 LYS 446 H 0.12 0.10 0.00 -0.55 8.42 8.08 1nqtG1 LYS 446 HA -0.16 0.27 0.36 -0.75 4.32 4.03 1nqtG1 LYS 446 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 1nqtG1 LYS 446 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.70 1nqtG1 LYS 446 HG2 -0.53 0.07 -0.22 -0.04 1.46 0.74 1nqtG1 LYS 446 HG3 -0.47 -0.07 -0.08 -0.04 1.46 0.81 1nqtG1 LYS 446 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.69 1nqtG1 LYS 446 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 1nqtG1 LYS 446 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1nqtG1 LYS 446 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1nqtG1 ASP 447 H 0.00 0.13 -0.58 -0.55 8.40 7.41 1nqtG1 ASP 447 HA 0.02 0.03 0.34 -0.75 4.63 4.27 1nqtG1 ASP 447 HB2 0.11 0.31 0.17 -0.04 2.71 3.26 1nqtG1 ASP 447 HB3 0.09 0.03 -0.03 -0.04 2.70 2.75 1nqtG1 ILE 448 H 0.08 0.39 0.07 -0.55 8.25 8.24 1nqtG1 ILE 448 HA -0.02 0.05 0.45 -0.75 4.18 3.91 1nqtG1 ILE 448 HB -0.06 0.03 0.19 -0.04 1.89 2.00 1nqtG1 ILE 448 HG12 0.17 0.11 0.04 -0.04 1.49 1.76 1nqtG1 ILE 448 HG13 -0.04 -0.10 -0.09 -0.04 1.21 0.94 1nqtG1 ILE 448 HG23 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1nqtG1 ILE 448 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1nqtG1 VAL 449 H -0.06 0.47 -0.09 -0.55 8.24 8.01 1nqtG1 VAL 449 HA -0.12 0.04 0.34 -0.75 4.13 3.64 1nqtG1 VAL 449 HB 0.00 0.08 0.12 -0.04 2.12 2.28 1nqtG1 VAL 449 HG13 0.29 -0.01 -0.19 -0.04 0.97 1.02 1nqtG1 VAL 449 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 1nqtG1 HIS 450 H 0.05 0.84 -0.01 -0.55 8.41 8.75 1nqtG1 HIS 450 HA 0.05 -0.04 0.27 -0.75 4.63 4.15 1nqtG1 HIS 450 HB2 0.06 0.12 0.10 -0.04 3.26 3.50 1nqtG1 HIS 450 HB3 0.06 -0.03 0.02 -0.04 3.20 3.20 1nqtG1 HIS 450 HD2 0.08 0.03 -0.08 -0.04 6.97 6.95 1nqtG1 HIS 450 HE1 0.07 -0.18 0.05 -0.04 7.75 7.65 1nqtG1 SER 451 H 0.07 0.37 -0.65 -0.55 8.46 7.71 1nqtG1 SER 451 HA 0.05 0.04 0.54 -0.75 4.49 4.36 1nqtG1 SER 451 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1nqtG1 SER 451 HB3 0.02 0.22 0.23 -0.04 3.93 4.35 1nqtG1 GLY 452 H -0.07 0.61 0.19 -0.55 8.43 8.61 1nqtG1 GLY 452 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1nqtG1 GLY 452 HA3 -0.18 0.05 0.34 -0.51 4.01 3.72 1nqtG1 LEU 453 H 0.16 0.34 -0.77 -0.55 8.37 7.56 1nqtG1 LEU 453 HA 0.10 0.07 0.51 -0.75 4.35 4.28 1nqtG1 LEU 453 HB2 0.12 0.02 -0.06 -0.04 1.64 1.68 1nqtG1 LEU 453 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 1nqtG1 LEU 453 HG -0.10 0.00 -0.03 -0.04 1.64 1.47 1nqtG1 LEU 453 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 1nqtG1 LEU 453 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.55 1nqtG1 ALA 454 H -0.07 0.46 0.01 -0.55 8.40 8.26 1nqtG1 ALA 454 HA -0.54 -0.03 0.43 -0.75 4.34 3.45 1nqtG1 ALA 454 HB3 -0.12 0.02 0.17 -0.04 1.41 1.44 1nqtG1 TYR 455 H 0.12 0.57 -0.11 -0.55 8.29 8.32 1nqtG1 TYR 455 HA -0.05 0.00 0.37 -0.75 4.56 4.13 1nqtG1 TYR 455 HB2 -0.03 -0.02 0.01 -0.04 3.06 2.97 1nqtG1 TYR 455 HB3 -0.01 0.08 -0.01 -0.04 2.98 3.00 1nqtG1 TYR 455 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.05 1nqtG1 TYR 455 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1nqtG1 THR 456 H 0.10 0.34 -0.44 -0.55 8.28 7.73 1nqtG1 THR 456 HA -0.04 0.06 0.50 -0.75 4.39 4.15 1nqtG1 THR 456 HB 0.05 0.11 0.22 -0.04 4.32 4.65 1nqtG1 THR 456 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 1nqtG1 MET 457 H -0.09 0.53 -0.05 -0.55 8.47 8.31 1nqtG1 MET 457 HA -0.03 0.05 0.30 -0.75 4.52 4.09 1nqtG1 MET 457 HB2 -0.17 0.09 0.10 -0.04 2.15 2.13 1nqtG1 MET 457 HB3 -0.05 -0.07 0.00 -0.04 2.03 1.87 1nqtG1 MET 457 HG2 -0.15 0.16 0.07 -0.04 2.63 2.68 1nqtG1 MET 457 HG3 -0.15 -0.09 0.03 -0.04 2.56 2.30 1nqtG1 MET 457 HE3 -0.38 0.02 0.04 -0.04 2.10 1.74 1nqtG1 GLU 458 H -0.11 0.34 -0.51 -0.55 8.60 7.77 1nqtG1 GLU 458 HA -0.10 0.07 0.59 -0.75 4.29 4.10 1nqtG1 GLU 458 HB2 -0.09 0.05 0.04 -0.04 2.09 2.05 1nqtG1 GLU 458 HB3 -0.16 0.04 0.16 -0.04 1.99 1.98 1nqtG1 GLU 458 HG2 -0.14 -0.05 -0.06 -0.04 2.34 2.05 1nqtG1 GLU 458 HG3 -0.09 0.00 -0.02 -0.04 2.34 2.18 1nqtG1 ARG 459 H -0.26 0.53 0.09 -0.55 8.46 8.26 1nqtG1 ARG 459 HA -0.20 -0.03 0.38 -0.75 4.34 3.74 1nqtG1 ARG 459 HB2 -0.53 -0.01 0.19 -0.04 1.90 1.51 1nqtG1 ARG 459 HB3 -0.26 0.13 0.21 -0.04 1.80 1.83 1nqtG1 ARG 459 HG2 -0.12 0.04 -0.12 -0.04 1.67 1.43 1nqtG1 ARG 459 HG3 -0.16 -0.07 0.06 -0.04 1.67 1.46 1nqtG1 ARG 459 HD2 -0.08 -0.02 -0.00 -0.04 3.22 3.08 1nqtG1 ARG 459 HD3 -0.26 -0.04 0.01 -0.04 3.22 2.89 1nqtG1 SER 460 H -0.07 0.67 -0.27 -0.55 8.46 8.25 1nqtG1 SER 460 HA -0.03 0.07 0.41 -0.75 4.49 4.18 1nqtG1 SER 460 HB2 0.11 0.02 -0.00 -0.04 3.95 4.04 1nqtG1 SER 460 HB3 0.17 -0.06 -0.08 -0.04 3.93 3.93 1nqtG1 ALA 461 H -0.03 0.33 -0.43 -0.55 8.40 7.72 1nqtG1 ALA 461 HA -0.30 0.00 0.52 -0.75 4.34 3.81 1nqtG1 ALA 461 HB3 -0.27 0.03 0.14 -0.04 1.41 1.26 1nqtG1 ARG 462 H -0.17 0.65 -0.04 -0.55 8.46 8.35 1nqtG1 ARG 462 HA -0.22 -0.03 0.41 -0.75 4.34 3.74 1nqtG1 ARG 462 HB2 -0.14 0.16 0.12 -0.04 1.90 2.01 1nqtG1 ARG 462 HB3 -0.12 -0.06 0.04 -0.04 1.80 1.61 1nqtG1 ARG 462 HG2 -0.20 0.04 0.04 -0.04 1.67 1.51 1nqtG1 ARG 462 HG3 -0.14 -0.01 -0.00 -0.04 1.67 1.47 1nqtG1 ARG 462 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.05 1nqtG1 ARG 462 HD3 -0.19 -0.06 0.04 -0.04 3.22 2.97 1nqtG1 GLN 463 H -0.10 0.52 -0.24 -0.55 8.47 8.10 1nqtG1 GLN 463 HA -0.07 -0.02 0.43 -0.75 4.36 3.94 1nqtG1 GLN 463 HB2 -0.05 0.16 0.11 -0.04 2.15 2.33 1nqtG1 GLN 463 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1nqtG1 GLN 463 HG2 -0.06 -0.12 0.04 -0.04 2.40 2.22 1nqtG1 GLN 463 HG3 -0.07 0.42 0.01 -0.04 2.39 2.71 1nqtG1 GLN 463 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1nqtG1 GLN 463 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.53 1nqtG1 ILE 464 H -0.11 0.43 -0.39 -0.55 8.25 7.63 1nqtG1 ILE 464 HA -0.04 0.05 0.39 -0.75 4.18 3.82 1nqtG1 ILE 464 HB -0.14 0.19 0.20 -0.04 1.89 2.09 1nqtG1 ILE 464 HG12 -0.07 -0.08 -0.03 -0.04 1.49 1.27 1nqtG1 ILE 464 HG13 -0.10 0.26 0.06 -0.04 1.21 1.39 1nqtG1 ILE 464 HG23 -0.03 -0.05 -0.13 -0.04 0.93 0.67 1nqtG1 ILE 464 HD13 -0.41 -0.04 -0.06 -0.04 0.88 0.33 1nqtG1 MET 465 H -0.11 0.49 -0.11 -0.55 8.47 8.20 1nqtG1 MET 465 HA 0.08 0.00 0.38 -0.75 4.52 4.23 1nqtG1 MET 465 HB2 -0.16 0.06 0.21 -0.04 2.15 2.22 1nqtG1 MET 465 HB3 -0.14 -0.07 0.05 -0.04 2.03 1.82 1nqtG1 MET 465 HG2 -0.31 -0.08 -0.00 -0.04 2.63 2.20 1nqtG1 MET 465 HG3 -0.32 0.47 0.02 -0.04 2.56 2.69 1nqtG1 MET 465 HE3 -1.18 -0.00 -0.05 -0.04 2.10 0.83 1nqtG1 ARG 466 H -0.07 0.69 0.05 -0.55 8.46 8.57 1nqtG1 ARG 466 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 1nqtG1 ARG 466 HB2 -0.07 0.10 0.12 -0.04 1.90 2.01 1nqtG1 ARG 466 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1nqtG1 ARG 466 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 1nqtG1 ARG 466 HG3 -0.07 0.02 0.12 -0.04 1.67 1.69 1nqtG1 ARG 466 HD2 -0.07 0.08 -0.13 -0.04 3.22 3.05 1nqtG1 ARG 466 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1nqtG1 THR 467 H -0.07 0.53 -0.32 -0.55 8.28 7.88 1nqtG1 THR 467 HA -0.21 -0.01 0.42 -0.75 4.39 3.84 1nqtG1 THR 467 HB -0.06 0.33 0.18 -0.04 4.32 4.73 1nqtG1 THR 467 HG23 -0.02 -0.07 0.01 -0.04 1.22 1.09 1nqtG1 ALA 468 H -0.01 0.52 -0.56 -0.55 8.40 7.81 1nqtG1 ALA 468 HA 0.04 0.03 0.74 -0.75 4.34 4.40 1nqtG1 ALA 468 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1nqtG1 MET 469 H 0.03 0.50 0.13 -0.55 8.47 8.59 1nqtG1 MET 469 HA 0.03 0.04 0.32 -0.75 4.52 4.16 1nqtG1 MET 469 HB2 0.02 0.07 0.15 -0.04 2.15 2.36 1nqtG1 MET 469 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.96 1nqtG1 MET 469 HG2 0.04 -0.04 0.04 -0.04 2.63 2.62 1nqtG1 MET 469 HG3 0.05 0.02 0.07 -0.04 2.56 2.65 1nqtG1 MET 469 HE3 0.02 0.03 -0.17 -0.04 2.10 1.94 1nqtG1 LYS 470 H -0.08 0.30 -0.57 -0.55 8.42 7.52 1nqtG1 LYS 470 HA -0.05 0.01 0.48 -0.75 4.32 4.01 1nqtG1 LYS 470 HB2 -0.19 0.07 0.05 -0.04 1.87 1.76 1nqtG1 LYS 470 HB3 -0.42 0.01 0.07 -0.04 1.79 1.40 1nqtG1 LYS 470 HG2 -0.43 -0.00 -0.24 -0.04 1.46 0.74 1nqtG1 LYS 470 HG3 -0.15 -0.05 -0.01 -0.04 1.46 1.21 1nqtG1 LYS 470 HD2 -0.36 -0.01 -0.03 -0.04 1.69 1.26 1nqtG1 LYS 470 HD3 -1.04 0.02 -0.02 -0.04 1.68 0.59 1nqtG1 LYS 470 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1nqtG1 LYS 470 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.79 1nqtG1 TYR 471 H -0.11 0.31 -0.18 -0.55 8.29 7.75 1nqtG1 TYR 471 HA -0.00 0.10 0.65 -0.75 4.56 4.55 1nqtG1 TYR 471 HB2 0.01 0.05 0.23 -0.04 3.06 3.31 1nqtG1 TYR 471 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.06 1nqtG1 TYR 471 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 1nqtG1 TYR 471 HE2 0.00 -0.05 -0.06 -0.04 6.85 6.70 1nqtG1 ASN 472 H 0.08 0.39 -0.97 -0.55 8.53 7.48 1nqtG1 ASN 472 HA 0.04 0.08 0.19 -0.75 4.76 4.32 1nqtG1 ASN 472 HB2 0.05 -0.04 -0.01 -0.04 2.88 2.84 1nqtG1 ASN 472 HB3 0.03 -0.08 0.17 -0.04 2.79 2.86 1nqtG1 ASN 472 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1nqtG1 ASN 472 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 1nqtG1 LEU 473 H 0.07 0.33 -0.29 -0.55 8.37 7.93 1nqtG1 LEU 473 HA 0.03 0.01 0.69 -0.75 4.35 4.32 1nqtG1 LEU 473 HB2 0.05 -0.05 -0.04 -0.04 1.64 1.55 1nqtG1 LEU 473 HB3 0.03 -0.21 0.11 -0.04 1.64 1.53 1nqtG1 LEU 473 HG 0.14 0.19 0.14 -0.04 1.64 2.07 1nqtG1 LEU 473 HD13 0.11 -0.06 -0.02 -0.04 0.93 0.91 1nqtG1 LEU 473 HD23 0.05 -0.05 -0.01 -0.04 0.89 0.85 1nqtG1 GLY 474 H -0.01 -0.00 0.14 -0.55 8.43 8.01 1nqtG1 GLY 474 HA2 -0.07 0.31 0.66 -0.51 4.01 4.40 1nqtG1 GLY 474 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 1nqtG1 LEU 475 H -0.05 0.15 0.16 -0.55 8.37 8.08 1nqtG1 LEU 475 HA -0.15 0.25 0.84 -0.75 4.35 4.54 1nqtG1 LEU 475 HB2 -0.08 0.02 0.06 -0.04 1.64 1.61 1nqtG1 LEU 475 HB3 -0.06 0.09 0.13 -0.04 1.64 1.76 1nqtG1 LEU 475 HG -0.10 -0.12 0.05 -0.04 1.64 1.43 1nqtG1 LEU 475 HD13 -0.26 0.03 -0.02 -0.04 0.93 0.64 1nqtG1 LEU 475 HD23 -0.06 0.05 -0.21 -0.04 0.89 0.62 1nqtG1 ASP 476 H -0.02 0.06 -0.19 -0.55 8.40 7.70 1nqtG1 ASP 476 HA -0.01 0.17 0.71 -0.75 4.63 4.75 1nqtG1 ASP 476 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1nqtG1 ASP 476 HB3 0.02 0.06 0.18 -0.04 2.70 2.92 1nqtG1 LEU 477 H -0.06 0.62 -0.48 -0.55 8.37 7.91 1nqtG1 LEU 477 HA -0.00 0.13 0.26 -0.75 4.35 3.98 1nqtG1 LEU 477 HB2 -0.14 0.21 0.21 -0.04 1.64 1.87 1nqtG1 LEU 477 HB3 -0.15 -0.05 0.02 -0.04 1.64 1.41 1nqtG1 LEU 477 HG -0.16 0.02 -0.03 -0.04 1.64 1.44 1nqtG1 LEU 477 HD13 0.14 0.00 -0.12 -0.04 0.93 0.91 1nqtG1 LEU 477 HD23 -0.64 -0.01 -0.07 -0.04 0.89 0.14 1nqtG1 ARG 478 H -0.04 0.13 -0.23 -0.55 8.46 7.77 1nqtG1 ARG 478 HA -0.04 0.06 0.34 -0.75 4.34 3.94 1nqtG1 ARG 478 HB2 -0.08 -0.00 0.10 -0.04 1.90 1.88 1nqtG1 ARG 478 HB3 -0.06 0.00 0.08 -0.04 1.80 1.78 1nqtG1 ARG 478 HG2 0.04 0.06 -0.36 -0.04 1.67 1.37 1nqtG1 ARG 478 HG3 -0.08 -0.10 0.04 -0.04 1.67 1.50 1nqtG1 ARG 478 HD2 -0.54 0.05 -0.05 -0.04 3.22 2.64 1nqtG1 ARG 478 HD3 -1.84 -0.00 -0.02 -0.04 3.22 1.32 1nqtG1 THR 479 H 0.03 0.17 -0.09 -0.55 8.28 7.84 1nqtG1 THR 479 HA 0.14 0.04 0.47 -0.75 4.39 4.29 1nqtG1 THR 479 HB 0.05 0.05 0.04 -0.04 4.32 4.42 1nqtG1 THR 479 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 1nqtG1 ALA 480 H 0.05 0.43 -0.25 -0.55 8.40 8.08 1nqtG1 ALA 480 HA 0.11 0.09 0.33 -0.75 4.34 4.12 1nqtG1 ALA 480 HB3 0.04 0.03 -0.04 -0.04 1.41 1.41 1nqtG1 ALA 481 H 0.02 0.54 -0.24 -0.55 8.40 8.17 1nqtG1 ALA 481 HA -0.01 0.07 0.39 -0.75 4.34 4.04 1nqtG1 ALA 481 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1nqtG1 TYR 482 H 0.12 0.58 0.12 -0.55 8.29 8.55 1nqtG1 TYR 482 HA 0.04 -0.04 0.33 -0.75 4.56 4.14 1nqtG1 TYR 482 HB2 -0.01 0.03 0.20 -0.04 3.06 3.23 1nqtG1 TYR 482 HB3 0.01 0.01 0.02 -0.04 2.98 2.98 1nqtG1 TYR 482 HD2 -0.25 0.09 -0.03 -0.04 7.15 6.92 1nqtG1 TYR 482 HE2 -0.34 -0.05 -0.01 -0.04 6.85 6.41 1nqtG1 VAL 483 H 0.16 0.73 -0.45 -0.55 8.24 8.13 1nqtG1 VAL 483 HA 0.17 -0.09 0.42 -0.75 4.13 3.87 1nqtG1 VAL 483 HB 0.17 0.27 0.24 -0.04 2.12 2.76 1nqtG1 VAL 483 HG13 0.33 -0.01 -0.09 -0.04 0.97 1.16 1nqtG1 VAL 483 HG23 0.16 -0.03 0.04 -0.04 0.95 1.08 1nqtG1 ASN 484 H 0.09 0.64 0.08 -0.55 8.53 8.79 1nqtG1 ASN 484 HA 0.06 -0.05 0.30 -0.75 4.76 4.33 1nqtG1 ASN 484 HB2 0.01 0.06 0.13 -0.04 2.88 3.04 1nqtG1 ASN 484 HB3 0.02 0.07 0.10 -0.04 2.79 2.94 1nqtG1 ASN 484 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1nqtG1 ASN 484 HD22 -0.01 -0.04 -0.15 -0.04 7.74 7.50 1nqtG1 ALA 485 H 0.11 0.38 -0.60 -0.55 8.40 7.75 1nqtG1 ALA 485 HA 0.11 0.08 0.56 -0.75 4.34 4.33 1nqtG1 ALA 485 HB3 0.20 -0.00 0.10 -0.04 1.41 1.67 1nqtG1 ILE 486 H 0.29 0.53 0.17 -0.55 8.25 8.69 1nqtG1 ILE 486 HA 0.39 -0.08 0.28 -0.75 4.18 4.02 1nqtG1 ILE 486 HB 0.21 0.07 0.06 -0.04 1.89 2.19 1nqtG1 ILE 486 HG12 0.28 0.89 0.40 -0.04 1.49 3.02 1nqtG1 ILE 486 HG13 0.26 -0.18 0.00 -0.04 1.21 1.25 1nqtG1 ILE 486 HG23 0.39 -0.04 -0.03 -0.04 0.93 1.21 1nqtG1 ILE 486 HD13 0.60 -0.07 0.08 -0.04 0.88 1.45 1nqtG1 GLU 487 H 0.18 0.71 -0.37 -0.55 8.60 8.57 1nqtG1 GLU 487 HA 0.16 -0.04 0.37 -0.75 4.29 4.03 1nqtG1 GLU 487 HB2 0.13 0.06 -0.09 -0.04 2.09 2.16 1nqtG1 GLU 487 HB3 0.11 0.09 0.08 -0.04 1.99 2.23 1nqtG1 GLU 487 HG2 0.10 -0.01 -0.05 -0.04 2.34 2.35 1nqtG1 GLU 487 HG3 0.11 -0.03 -0.01 -0.04 2.34 2.37 1nqtG1 LYS 488 H 0.13 0.42 -0.01 -0.55 8.42 8.41 1nqtG1 LYS 488 HA 0.10 -0.06 0.32 -0.75 4.32 3.93 1nqtG1 LYS 488 HB2 0.08 0.01 0.20 -0.04 1.87 2.12 1nqtG1 LYS 488 HB3 0.04 -0.06 0.01 -0.04 1.79 1.75 1nqtG1 LYS 488 HG2 0.04 -0.11 0.10 -0.04 1.46 1.45 1nqtG1 LYS 488 HG3 0.06 0.40 0.28 -0.04 1.46 2.16 1nqtG1 LYS 488 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1nqtG1 LYS 488 HD3 0.01 -0.08 0.06 -0.04 1.68 1.62 1nqtG1 LYS 488 HE2 0.00 -0.12 0.04 -0.04 2.99 2.87 1nqtG1 LYS 488 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1nqtG1 VAL 489 H 0.17 0.45 -0.18 -0.55 8.24 8.13 1nqtG1 VAL 489 HA 0.08 0.04 0.38 -0.75 4.13 3.87 1nqtG1 VAL 489 HB 0.24 0.05 -0.06 -0.04 2.12 2.31 1nqtG1 VAL 489 HG13 0.19 -0.02 -0.03 -0.04 0.97 1.07 1nqtG1 VAL 489 HG23 0.07 0.01 -0.09 -0.04 0.95 0.90 1nqtG1 PHE 490 H 0.34 0.63 -0.32 -0.55 8.34 8.45 1nqtG1 PHE 490 HA 0.22 -0.06 0.47 -0.75 4.62 4.49 1nqtG1 PHE 490 HB2 0.15 -0.02 0.13 -0.04 3.15 3.37 1nqtG1 PHE 490 HB3 0.12 0.34 0.37 -0.04 3.06 3.85 1nqtG1 PHE 490 HD2 0.09 -0.04 -0.06 -0.04 7.28 7.23 1nqtG1 PHE 490 HE2 0.05 0.02 0.01 -0.04 7.38 7.43 1nqtG1 PHE 490 HZ 0.05 0.01 -0.00 -0.04 7.32 7.34 1nqtG1 LYS 491 H 0.32 0.62 0.13 -0.55 8.42 8.94 1nqtG1 LYS 491 HA 0.04 -0.03 0.39 -0.75 4.32 3.97 1nqtG1 LYS 491 HB2 0.18 0.02 0.09 -0.04 1.87 2.12 1nqtG1 LYS 491 HB3 0.09 0.11 0.10 -0.04 1.79 2.04 1nqtG1 LYS 491 HG2 0.05 0.01 -0.07 -0.04 1.46 1.40 1nqtG1 LYS 491 HG3 0.08 -0.03 0.07 -0.04 1.46 1.54 1nqtG1 LYS 491 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 1nqtG1 LYS 491 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 1nqtG1 LYS 491 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1nqtG1 LYS 491 HE3 0.05 -0.02 0.01 -0.04 2.99 2.98 1nqtG1 VAL 492 H 0.03 0.40 -0.48 -0.55 8.24 7.65 1nqtG1 VAL 492 HA -0.04 0.01 0.36 -0.75 4.13 3.71 1nqtG1 VAL 492 HB -0.04 0.12 0.08 -0.04 2.12 2.24 1nqtG1 VAL 492 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.58 1nqtG1 VAL 492 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1nqtG1 TYR 493 H 0.01 0.39 -0.02 -0.55 8.29 8.12 1nqtG1 TYR 493 HA -0.07 -0.03 0.37 -0.75 4.56 4.08 1nqtG1 TYR 493 HB2 -0.16 0.09 0.27 -0.04 3.06 3.22 1nqtG1 TYR 493 HB3 -0.16 -0.07 -0.10 -0.04 2.98 2.61 1nqtG1 TYR 493 HD2 -0.02 0.17 0.08 -0.04 7.15 7.34 1nqtG1 TYR 493 HE2 -0.03 -0.04 0.02 -0.04 6.85 6.76 1nqtG1 ASN 494 H -0.24 0.75 -0.27 -0.55 8.53 8.23 1nqtG1 ASN 494 HA -0.17 -0.04 0.41 -0.75 4.76 4.20 1nqtG1 ASN 494 HB2 -0.95 -0.04 -0.03 -0.04 2.88 1.82 1nqtG1 ASN 494 HB3 -0.22 0.08 0.14 -0.04 2.79 2.75 1nqtG1 ASN 494 HD21 0.09 -0.05 -0.01 -0.04 7.03 7.02 1nqtG1 ASN 494 HD22 0.09 0.03 -0.01 -0.04 7.74 7.80 1nqtG1 GLU 495 H -0.07 0.68 0.05 -0.55 8.60 8.72 1nqtG1 GLU 495 HA -0.01 -0.03 0.41 -0.75 4.29 3.90 1nqtG1 GLU 495 HB2 -0.01 0.07 0.22 -0.04 2.09 2.33 1nqtG1 GLU 495 HB3 -0.00 -0.09 0.19 -0.04 1.99 2.05 1nqtG1 GLU 495 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1nqtG1 GLU 495 HG3 -0.01 0.15 0.17 -0.04 2.34 2.62 1nqtG1 ALA 496 H -0.01 0.94 -0.02 -0.55 8.40 8.77 1nqtG1 ALA 496 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1nqtG1 ALA 496 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 1nqtG1 GLY 497 H 0.04 0.48 0.16 -0.55 8.43 8.57 1nqtG1 GLY 497 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 1nqtG1 GLY 497 HA3 0.08 0.13 0.60 -0.51 4.01 4.31 1nqtG1 VAL 498 H 0.12 -0.25 -0.15 -0.55 8.24 7.41 1nqtG1 VAL 498 HA 0.12 0.22 0.46 -0.75 4.13 4.18 1nqtG1 VAL 498 HB 0.07 -0.00 -0.09 -0.04 2.12 2.06 1nqtG1 VAL 498 HG13 0.08 0.10 0.12 -0.04 0.97 1.24 1nqtG1 VAL 498 HG23 0.08 -0.02 -0.31 -0.04 0.95 0.66 1nqtG1 THR 499 H 0.15 -0.37 0.24 -0.55 8.28 7.75 1nqtG1 THR 499 HA -0.03 0.22 0.64 -0.75 4.39 4.46 1nqtG1 THR 499 HB 0.13 -0.01 -0.01 -0.04 4.32 4.39 1nqtG1 THR 499 HG23 -0.15 0.01 0.08 -0.04 1.22 1.11 1nqtG1 PHE 500 H 0.21 -0.52 0.15 -0.55 8.34 7.62 1nqtG1 PHE 500 HA 0.01 0.21 0.64 -0.75 4.62 4.73 1nqtG1 PHE 500 HB2 0.01 -0.05 0.15 -0.04 3.15 3.22 1nqtG1 PHE 500 HB3 0.01 0.11 0.24 -0.04 3.06 3.38 1nqtG1 PHE 500 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 1nqtG1 PHE 500 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1nqtG1 PHE 500 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 1nqtG1 THR 501 H 0.04 0.14 -0.39 -0.55 8.28 7.52 1nqtG1 THR 501 HA 0.06 0.22 -0.33 -0.75 4.39 3.58 1nqtG1 THR 501 HB 0.06 0.00 -0.54 -0.04 4.32 3.81 1nqtG1 THR 501 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.86