============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 -42.229 10.000 48.042 -99.200 -91.000 PHE 17 1.000 -34.098 -2.042 44.732 -99.200 -91.000 TRP 22 1.040 -39.518 -0.633 45.034 -99.200 -91.000 TRP6 22 1.020 -38.175 -0.375 46.960 -99.200 -91.000 HIS 23 0.900 -39.975 -8.682 44.489 -99.200 -91.000 PHE 31 1.000 -40.441 -3.639 59.736 -99.200 -91.000 PHE 64 1.000 -19.570 -12.324 41.777 -99.200 -91.000 TRP 70 1.040 -21.789 -5.841 39.626 -99.200 -91.000 TRP6 70 1.020 -21.673 -3.476 39.640 -99.200 -91.000 HIS 77 0.900 -20.728 2.371 33.056 -99.200 -91.000 TYR 95 0.840 -37.883 12.394 50.582 -99.200 -91.000 TYR 108 0.840 -33.321 19.538 57.614 -99.200 -91.000 TYR 112 0.840 -28.659 20.097 53.698 -99.200 -91.000 TYR 125 0.840 -11.623 7.099 49.742 -99.200 -91.000 TYR 126 0.840 -14.705 3.069 49.912 -99.200 -91.000 TRP 129 1.040 -9.787 3.543 47.084 -99.200 -91.000 TRP6 129 1.020 -7.567 3.009 46.468 -99.200 -91.000 TYR 133 0.840 -7.640 -3.222 46.808 -99.200 -91.000 HIS 134 0.900 -3.279 -0.173 40.372 -99.200 -91.000 PHE 144 1.000 7.559 -21.900 37.320 -99.200 -91.000 PHE 145 1.000 3.017 -12.615 34.011 -99.200 -91.000 TYR 147 0.840 -1.533 -12.985 35.991 -99.200 -91.000 HIS 150 0.900 -5.771 -7.084 44.558 -99.200 -91.000 TRP 162 1.040 -30.687 1.021 66.360 -99.200 -91.000 TRP6 162 1.020 -30.125 2.748 67.871 -99.200 -91.000 PHE 164 1.000 -23.835 8.184 63.233 -99.200 -91.000 TRP 171 1.040 -19.127 4.818 56.699 -99.200 -91.000 TRP6 171 1.020 -18.341 4.600 58.918 -99.200 -91.000 TYR 197 0.840 -36.031 8.641 47.775 -99.200 -91.000 PHE 207 1.000 -24.963 1.187 41.116 -99.200 -91.000 PHE 218 1.000 -39.461 -7.848 63.245 -99.200 -91.000 HIS 229 0.900 -28.572 -18.251 51.229 -99.200 -91.000 PHE 237 1.000 -23.979 -7.422 63.648 -99.200 -91.000 TRP 279 1.040 -9.948 21.746 70.888 -99.200 -91.000 TRP6 279 1.020 -11.510 22.320 69.220 -99.200 -91.000 HIS 285 0.900 -22.055 18.728 75.597 -99.200 -91.000 PHE 286 1.000 -18.421 16.259 67.935 -99.200 -91.000 PHE 289 1.000 -23.982 14.742 77.033 -99.200 -91.000 PHE 290 1.000 -22.551 13.694 65.979 -99.200 -91.000 PHE 303 1.000 -9.969 6.883 82.198 -99.200 -91.000 TYR 309 0.840 -12.884 15.325 88.735 -99.200 -91.000 PHE 312 1.000 -13.176 18.082 81.169 -99.200 -91.000 PHE 329 1.000 -38.118 17.362 60.735 -99.200 -91.000 PHE 344 1.000 -37.843 7.300 77.381 -99.200 -91.000 TYR 350 0.840 -26.547 0.487 80.855 -99.200 -91.000 TYR 373 0.840 -39.828 6.434 72.251 -99.200 -91.000 PHE 374 1.000 -37.609 14.502 72.319 -99.200 -91.000 PHE 380 1.000 -24.650 8.951 86.537 -99.200 -91.000 PHE 395 1.000 -25.383 3.124 70.507 -99.200 -91.000 PHE 404 1.000 -5.271 11.166 83.801 -99.200 -91.000 TYR 419 0.840 -17.230 -2.720 74.624 -99.200 -91.000 PHE 426 1.000 -9.388 16.684 73.354 -99.200 -91.000 TYR 435 0.840 3.645 6.855 77.523 -99.200 -91.000 TRP 446 1.040 -10.605 10.808 66.224 -99.200 -91.000 TRP6 446 1.020 -12.391 9.468 67.009 -99.200 -91.000 TYR 450 0.840 -14.010 10.976 70.977 -99.200 -91.000 PHE 453 1.000 -15.863 8.510 62.767 -99.200 -91.000 PHE 459 1.000 -14.638 3.994 63.731 -99.200 -91.000 TYR 462 0.840 -5.948 -1.944 68.006 -99.200 -91.000 TYR 474 0.840 -5.314 0.561 55.841 -99.200 -91.000 TYR 479 0.840 -17.061 -5.370 51.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3injB1 ALA 7 HA 0.00 -0.09 0.18 -0.75 4.34 3.67 3injB1 ALA 7 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 3injB1 VAL 8 H -0.03 0.11 0.06 -0.55 8.24 7.84 3injB1 VAL 8 HA -0.27 0.26 0.92 -0.75 4.13 4.28 3injB1 VAL 8 HB -0.04 -0.07 0.02 -0.04 2.12 1.99 3injB1 VAL 8 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.48 3injB1 VAL 8 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.64 3injB1 PRO 9 HA -0.03 -0.01 0.45 -0.51 4.44 4.34 3injB1 PRO 9 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 3injB1 PRO 9 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 3injB1 PRO 9 HG2 -0.05 0.00 0.06 -0.04 2.03 2.00 3injB1 PRO 9 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 3injB1 PRO 9 HD2 -1.22 0.07 0.17 -0.04 3.68 2.66 3injB1 PRO 9 HD3 -0.32 0.27 0.24 -0.04 3.65 3.79 3injB1 ALA 10 H -0.00 0.04 0.17 -0.55 8.40 8.06 3injB1 ALA 10 HA -0.02 0.11 0.47 -0.75 4.34 4.14 3injB1 ALA 10 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 3injB1 PRO 11 HA -0.29 0.09 0.44 -0.51 4.44 4.16 3injB1 PRO 11 HB2 -0.51 0.01 -0.23 -0.04 2.28 1.51 3injB1 PRO 11 HB3 -1.84 0.02 0.04 -0.04 2.02 0.19 3injB1 PRO 11 HG2 -0.17 0.05 0.08 -0.04 2.03 1.95 3injB1 PRO 11 HG3 -0.84 0.04 0.06 -0.04 2.03 1.25 3injB1 PRO 11 HD2 -0.17 0.04 0.20 -0.04 3.68 3.71 3injB1 PRO 11 HD3 -0.10 0.13 0.25 -0.04 3.65 3.90 3injB1 ASN 12 H -0.10 0.15 0.11 -0.55 8.53 8.14 3injB1 ASN 12 HA -0.17 0.11 0.77 -0.75 4.76 4.71 3injB1 ASN 12 HB2 -0.02 0.05 0.07 -0.04 2.88 2.95 3injB1 ASN 12 HB3 0.00 -0.01 0.12 -0.04 2.79 2.87 3injB1 ASN 12 HD21 0.01 0.14 -0.09 -0.04 7.03 7.04 3injB1 ASN 12 HD22 0.07 -0.02 -0.02 -0.04 7.74 7.73 3injB1 GLN 13 H -0.32 0.18 0.04 -0.55 8.47 7.82 3injB1 GLN 13 HA -1.60 0.13 0.32 -0.75 4.36 2.45 3injB1 GLN 13 HB2 -0.34 -0.00 0.05 -0.04 2.15 1.81 3injB1 GLN 13 HB3 -0.57 -0.01 0.09 -0.04 2.02 1.49 3injB1 GLN 13 HG2 -0.97 -0.01 -0.08 -0.04 2.40 1.30 3injB1 GLN 13 HG3 -0.45 0.13 -0.08 -0.04 2.39 1.96 3injB1 GLN 13 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 3injB1 GLN 13 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.49 3injB1 GLN 14 H -0.20 -0.01 -0.45 -0.55 8.47 7.26 3injB1 GLN 14 HA -0.09 0.22 0.63 -0.75 4.36 4.37 3injB1 GLN 14 HB2 -0.09 -0.07 0.08 -0.04 2.15 2.03 3injB1 GLN 14 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 3injB1 GLN 14 HG2 -0.12 -0.09 -0.44 -0.04 2.40 1.71 3injB1 GLN 14 HG3 -0.07 -0.03 -0.06 -0.04 2.39 2.19 3injB1 GLN 14 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 3injB1 GLN 14 HE22 -0.05 -0.06 -0.03 -0.04 7.69 7.51 3injB1 PRO 15 HA 0.08 -0.03 0.40 -0.51 4.44 4.38 3injB1 PRO 15 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 3injB1 PRO 15 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 3injB1 PRO 15 HG2 -0.01 -0.01 -0.24 -0.04 2.03 1.74 3injB1 PRO 15 HG3 -0.01 0.17 -0.08 -0.04 2.03 2.07 3injB1 PRO 15 HD2 -0.01 0.08 0.02 -0.04 3.68 3.73 3injB1 PRO 15 HD3 -0.08 0.19 -0.39 -0.04 3.65 3.33 3injB1 GLU 16 H 0.07 0.04 0.17 -0.55 8.60 8.33 3injB1 GLU 16 HA -0.18 0.12 0.52 -0.75 4.29 4.00 3injB1 GLU 16 HB2 -0.08 -0.00 0.12 -0.04 2.09 2.09 3injB1 GLU 16 HB3 -0.72 -0.03 -0.06 -0.04 1.99 1.15 3injB1 GLU 16 HG2 -0.43 0.08 -0.03 -0.04 2.34 1.92 3injB1 GLU 16 HG3 -0.22 -0.02 0.11 -0.04 2.34 2.17 3injB1 VAL 17 H -0.34 0.20 0.14 -0.55 8.24 7.69 3injB1 VAL 17 HA -0.21 0.11 0.79 -0.75 4.13 4.06 3injB1 VAL 17 HB -0.17 0.02 0.06 -0.04 2.12 1.99 3injB1 VAL 17 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 3injB1 VAL 17 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 3injB1 PHE 18 H 0.06 0.07 0.12 -0.55 8.34 8.04 3injB1 PHE 18 HA -0.05 0.25 0.91 -0.75 4.62 4.97 3injB1 PHE 18 HB2 0.11 0.00 -0.03 -0.04 3.15 3.18 3injB1 PHE 18 HB3 -0.02 0.03 0.05 -0.04 3.06 3.07 3injB1 PHE 18 HD2 0.09 0.01 -0.07 -0.04 7.28 7.26 3injB1 PHE 18 HE2 -0.34 0.01 -0.08 -0.04 7.38 6.93 3injB1 PHE 18 HZ -0.13 -0.03 -0.06 -0.04 7.32 7.06 3injB1 CYS 19 H 0.02 0.06 0.08 -0.55 8.50 8.11 3injB1 CYS 19 HA -0.64 0.17 0.86 -0.75 4.58 4.22 3injB1 CYS 19 HB2 -0.06 -0.05 -0.14 -0.04 2.97 2.68 3injB1 CYS 19 HB3 -0.97 0.04 -0.11 -0.04 2.97 1.89 3injB1 ASN 20 H -0.35 0.15 0.04 -0.55 8.53 7.82 3injB1 ASN 20 HA -0.05 0.13 0.50 -0.75 4.76 4.58 3injB1 ASN 20 HB2 -0.11 0.05 0.24 -0.04 2.88 3.01 3injB1 ASN 20 HB3 -0.11 0.04 -0.22 -0.04 2.79 2.46 3injB1 ASN 20 HD21 -0.09 -0.06 -0.03 -0.04 7.03 6.81 3injB1 ASN 20 HD22 -0.10 0.12 0.05 -0.04 7.74 7.76 3injB1 GLN 21 H -0.03 0.10 0.07 -0.55 8.47 8.06 3injB1 GLN 21 HA 0.13 0.09 1.00 -0.75 4.36 4.82 3injB1 GLN 21 HB2 0.38 -0.03 0.03 -0.04 2.15 2.49 3injB1 GLN 21 HB3 0.32 0.26 0.25 -0.04 2.02 2.81 3injB1 GLN 21 HG2 0.08 0.01 -0.08 -0.04 2.40 2.36 3injB1 GLN 21 HG3 -0.01 -0.09 -0.34 -0.04 2.39 1.90 3injB1 GLN 21 HE21 0.06 0.06 -0.16 -0.04 6.97 6.89 3injB1 GLN 21 HE22 0.07 -0.05 -0.26 -0.04 7.69 7.41 3injB1 ILE 22 H 0.30 0.67 0.34 -0.55 8.25 9.02 3injB1 ILE 22 HA 0.25 0.22 0.89 -0.75 4.18 4.79 3injB1 ILE 22 HB 0.19 0.01 0.06 -0.04 1.89 2.12 3injB1 ILE 22 HG12 0.11 0.05 0.01 -0.04 1.49 1.62 3injB1 ILE 22 HG13 0.15 -0.07 -0.14 -0.04 1.21 1.11 3injB1 ILE 22 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 3injB1 ILE 22 HD13 0.07 -0.02 -0.30 -0.04 0.88 0.60 3injB1 PHE 23 H 0.18 0.69 0.35 -0.55 8.34 9.00 3injB1 PHE 23 HA -0.57 0.37 0.91 -0.75 4.62 4.57 3injB1 PHE 23 HB2 -0.83 -0.00 0.00 -0.04 3.15 2.28 3injB1 PHE 23 HB3 -0.26 -0.15 0.30 -0.04 3.06 2.90 3injB1 PHE 23 HD2 -1.52 -0.05 -0.11 -0.04 7.28 5.56 3injB1 PHE 23 HE2 -0.34 0.10 -0.11 -0.04 7.38 6.99 3injB1 PHE 23 HZ -0.19 0.06 -0.04 -0.04 7.32 7.10 3injB1 ILE 24 H -0.30 0.77 0.27 -0.55 8.25 8.44 3injB1 ILE 24 HA -0.20 0.11 0.86 -0.75 4.18 4.18 3injB1 ILE 24 HB -0.30 0.02 -0.04 -0.04 1.89 1.53 3injB1 ILE 24 HG12 -0.10 0.02 -0.06 -0.04 1.49 1.31 3injB1 ILE 24 HG13 -0.07 -0.04 -0.72 -0.04 1.21 0.34 3injB1 ILE 24 HG23 -0.16 0.01 -0.19 -0.04 0.93 0.55 3injB1 ILE 24 HD13 -0.20 -0.02 -0.16 -0.04 0.88 0.47 3injB1 ASN 25 H -0.21 0.18 0.12 -0.55 8.53 8.07 3injB1 ASN 25 HA -0.16 -0.07 0.33 -0.75 4.76 4.11 3injB1 ASN 25 HB2 -0.08 0.05 -0.43 -0.04 2.88 2.38 3injB1 ASN 25 HB3 -0.09 0.06 0.22 -0.04 2.79 2.94 3injB1 ASN 25 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 3injB1 ASN 25 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.54 3injB1 ASN 26 H -0.71 0.07 -0.19 -0.55 8.53 7.16 3injB1 ASN 26 HA -0.98 0.01 0.22 -0.75 4.76 3.25 3injB1 ASN 26 HB2 -0.15 0.16 -0.15 -0.04 2.88 2.70 3injB1 ASN 26 HB3 -0.10 0.01 0.21 -0.04 2.79 2.87 3injB1 ASN 26 HD21 0.06 0.51 -0.15 -0.04 7.03 7.40 3injB1 ASN 26 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 3injB1 GLU 27 H -0.68 0.38 -0.46 -0.55 8.60 7.29 3injB1 GLU 27 HA -0.35 0.17 0.86 -0.75 4.29 4.21 3injB1 GLU 27 HB2 -0.27 0.04 -0.03 -0.04 2.09 1.79 3injB1 GLU 27 HB3 -0.27 -0.06 0.09 -0.04 1.99 1.71 3injB1 GLU 27 HG2 -0.12 -0.03 -0.02 -0.04 2.34 2.13 3injB1 GLU 27 HG3 -0.19 0.17 -0.41 -0.04 2.34 1.87 3injB1 TRP 28 H -0.02 0.17 0.17 -0.55 7.97 7.74 3injB1 TRP 28 HA 0.02 0.40 0.95 -0.75 4.62 5.23 3injB1 TRP 28 HB2 -0.03 0.00 0.12 -0.04 3.23 3.28 3injB1 TRP 28 HB3 0.03 -0.07 -0.01 -0.04 3.23 3.14 3injB1 TRP 28 HD1 0.03 0.04 0.00 -0.04 7.22 7.25 3injB1 TRP 28 HE1 0.14 0.04 -0.07 -0.04 10.20 10.27 3injB1 TRP 28 HE3 0.15 -0.03 -0.41 -0.04 7.59 7.25 3injB1 TRP 28 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 3injB1 TRP 28 HZ3 0.14 0.15 -0.17 -0.04 7.13 7.21 3injB1 TRP 28 HH2 -0.03 0.24 0.05 -0.04 7.19 7.41 3injB1 HIS 29 H 0.34 0.62 0.42 -0.55 8.41 9.24 3injB1 HIS 29 HA 0.09 0.17 0.95 -0.75 4.63 5.08 3injB1 HIS 29 HB2 0.05 -0.10 0.01 -0.04 3.26 3.18 3injB1 HIS 29 HB3 0.04 0.11 0.07 -0.04 3.20 3.37 3injB1 HIS 29 HD2 -0.12 0.08 -0.12 -0.04 6.97 6.76 3injB1 HIS 29 HE1 -0.05 0.01 -0.09 -0.04 7.75 7.58 3injB1 ASP 30 H 0.13 0.17 0.14 -0.55 8.40 8.29 3injB1 ASP 30 HA 0.10 0.06 0.79 -0.75 4.63 4.82 3injB1 ASP 30 HB2 0.07 0.05 0.07 -0.04 2.71 2.86 3injB1 ASP 30 HB3 0.05 0.01 0.12 -0.04 2.70 2.84 3injB1 ALA 31 H 0.06 0.13 0.09 -0.55 8.40 8.13 3injB1 ALA 31 HA 0.05 0.08 0.53 -0.75 4.34 4.25 3injB1 ALA 31 HB3 0.04 -0.03 0.02 -0.04 1.41 1.40 3injB1 VAL 32 H 0.02 0.07 0.14 -0.55 8.24 7.93 3injB1 VAL 32 HA 0.03 0.19 0.38 -0.75 4.13 3.98 3injB1 VAL 32 HB 0.02 -0.15 0.07 -0.04 2.12 2.02 3injB1 VAL 32 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 3injB1 VAL 32 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 3injB1 SER 33 H 0.03 -0.04 -0.26 -0.55 8.46 7.64 3injB1 SER 33 HA 0.03 0.21 0.56 -0.75 4.49 4.53 3injB1 SER 33 HB2 0.03 0.09 0.10 -0.04 3.95 4.12 3injB1 SER 33 HB3 0.03 -0.04 0.06 -0.04 3.93 3.93 3injB1 ARG 34 H 0.04 0.22 -0.51 -0.55 8.46 7.65 3injB1 ARG 34 HA 0.03 0.02 0.27 -0.75 4.34 3.91 3injB1 ARG 34 HB2 0.03 0.25 0.11 -0.04 1.90 2.25 3injB1 ARG 34 HB3 0.02 -0.05 0.16 -0.04 1.80 1.89 3injB1 ARG 34 HG2 0.03 0.08 -0.11 -0.04 1.67 1.62 3injB1 ARG 34 HG3 0.03 0.07 -0.34 -0.04 1.67 1.38 3injB1 ARG 34 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 3injB1 ARG 34 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 3injB1 LYS 35 H 0.04 -0.11 -0.49 -0.55 8.42 7.30 3injB1 LYS 35 HA 0.04 0.16 0.55 -0.75 4.32 4.31 3injB1 LYS 35 HB2 0.05 -0.06 0.05 -0.04 1.87 1.86 3injB1 LYS 35 HB3 0.07 0.08 0.03 -0.04 1.79 1.94 3injB1 LYS 35 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 3injB1 LYS 35 HG3 0.04 0.09 -0.10 -0.04 1.46 1.46 3injB1 LYS 35 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.63 3injB1 LYS 35 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 3injB1 LYS 35 HE2 0.07 0.04 0.01 -0.04 2.99 3.06 3injB1 LYS 35 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 3injB1 THR 36 H 0.05 0.24 0.23 -0.55 8.28 8.25 3injB1 THR 36 HA 0.01 0.17 0.86 -0.75 4.39 4.68 3injB1 THR 36 HB -0.11 -0.04 -0.04 -0.04 4.32 4.08 3injB1 THR 36 HG23 -0.02 0.01 -0.31 -0.04 1.22 0.86 3injB1 PHE 37 H -0.36 0.60 0.33 -0.55 8.34 8.35 3injB1 PHE 37 HA 0.08 0.20 0.85 -0.75 4.62 5.00 3injB1 PHE 37 HB2 0.24 0.07 0.10 -0.04 3.15 3.52 3injB1 PHE 37 HB3 0.09 -0.05 -0.09 -0.04 3.06 2.96 3injB1 PHE 37 HD2 -0.04 0.11 -0.28 -0.04 7.28 7.02 3injB1 PHE 37 HE2 -0.02 0.20 -0.14 -0.04 7.38 7.38 3injB1 PHE 37 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 3injB1 PRO 38 HA -0.03 0.25 0.83 -0.51 4.44 4.98 3injB1 PRO 38 HB2 0.05 0.03 -0.05 -0.04 2.28 2.28 3injB1 PRO 38 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 3injB1 PRO 38 HG2 0.12 0.01 0.10 -0.04 2.03 2.23 3injB1 PRO 38 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3injB1 PRO 38 HD2 0.30 0.06 0.25 -0.04 3.68 4.25 3injB1 PRO 38 HD3 0.16 0.14 0.21 -0.04 3.65 4.12 3injB1 THR 39 H -0.01 0.44 0.38 -0.55 8.28 8.55 3injB1 THR 39 HA 0.13 0.17 0.89 -0.75 4.39 4.83 3injB1 THR 39 HB 0.16 0.07 0.11 -0.04 4.32 4.62 3injB1 THR 39 HG23 -0.02 -0.02 0.08 -0.04 1.22 1.21 3injB1 VAL 40 H 0.03 0.23 0.22 -0.55 8.24 8.17 3injB1 VAL 40 HA 0.01 0.07 0.86 -0.75 4.13 4.31 3injB1 VAL 40 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 3injB1 VAL 40 HG13 0.02 0.06 -0.43 -0.04 0.97 0.58 3injB1 VAL 40 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.66 3injB1 ASN 41 H -0.01 0.51 0.26 -0.55 8.53 8.74 3injB1 ASN 41 HA -0.02 0.49 0.94 -0.75 4.76 5.42 3injB1 ASN 41 HB2 -0.01 0.06 0.17 -0.04 2.88 3.06 3injB1 ASN 41 HB3 -0.02 -0.18 0.27 -0.04 2.79 2.81 3injB1 ASN 41 HD21 0.08 0.00 0.09 -0.04 7.03 7.16 3injB1 ASN 41 HD22 0.03 0.02 0.08 -0.04 7.74 7.82 3injB1 PRO 42 HA -0.02 -0.02 0.31 -0.51 4.44 4.20 3injB1 PRO 42 HB2 -0.11 0.04 -0.10 -0.04 2.28 2.07 3injB1 PRO 42 HB3 0.00 0.24 0.05 -0.04 2.02 2.27 3injB1 PRO 42 HG2 -0.11 -0.09 -0.09 -0.04 2.03 1.70 3injB1 PRO 42 HG3 -0.08 0.21 -0.58 -0.04 2.03 1.54 3injB1 PRO 42 HD2 -0.04 0.32 0.23 -0.04 3.68 4.14 3injB1 PRO 42 HD3 -0.03 0.47 0.19 -0.04 3.65 4.24 3injB1 SER 43 H -0.09 0.16 -0.31 -0.55 8.46 7.67 3injB1 SER 43 HA -0.19 0.12 0.58 -0.75 4.49 4.25 3injB1 SER 43 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 3injB1 SER 43 HB3 0.16 -0.02 0.08 -0.04 3.93 4.11 3injB1 THR 44 H -0.10 0.13 -0.14 -0.55 8.28 7.63 3injB1 THR 44 HA -0.07 0.23 0.84 -0.75 4.39 4.64 3injB1 THR 44 HB -0.04 0.02 0.07 -0.04 4.32 4.32 3injB1 THR 44 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 3injB1 GLY 45 H -0.17 0.69 0.22 -0.55 8.43 8.63 3injB1 GLY 45 HA2 -0.16 0.01 0.29 -0.51 4.01 3.64 3injB1 GLY 45 HA3 -0.22 0.07 0.55 -0.51 4.01 3.90 3injB1 GLU 46 H -0.06 -0.00 -0.23 -0.55 8.60 7.77 3injB1 GLU 46 HA -0.02 0.15 0.74 -0.75 4.29 4.40 3injB1 GLU 46 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.00 3injB1 GLU 46 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 3injB1 GLU 46 HG2 -0.04 0.06 -0.17 -0.04 2.34 2.14 3injB1 GLU 46 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 3injB1 VAL 47 H -0.01 0.12 0.13 -0.55 8.24 7.93 3injB1 VAL 47 HA -0.00 0.06 0.46 -0.75 4.13 3.90 3injB1 VAL 47 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 3injB1 VAL 47 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.66 3injB1 VAL 47 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 3injB1 ILE 48 H -0.01 0.64 0.47 -0.55 8.25 8.79 3injB1 ILE 48 HA -0.03 0.11 0.71 -0.75 4.18 4.21 3injB1 ILE 48 HB -0.02 0.04 0.17 -0.04 1.89 2.04 3injB1 ILE 48 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.42 3injB1 ILE 48 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.04 3injB1 ILE 48 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.69 3injB1 ILE 48 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 3injB1 CYS 49 H -0.04 0.32 0.29 -0.55 8.50 8.52 3injB1 CYS 49 HA -0.05 0.09 0.42 -0.75 4.58 4.28 3injB1 CYS 49 HB2 -0.08 -0.01 0.14 -0.04 2.97 2.98 3injB1 CYS 49 HB3 -0.07 0.17 -0.16 -0.04 2.97 2.87 3injB1 GLN 50 H -0.08 0.14 0.13 -0.55 8.47 8.12 3injB1 GLN 50 HA -0.15 0.19 0.79 -0.75 4.36 4.43 3injB1 GLN 50 HB2 -0.08 0.00 0.04 -0.04 2.15 2.07 3injB1 GLN 50 HB3 -0.10 -0.03 -0.06 -0.04 2.02 1.79 3injB1 GLN 50 HG2 -0.04 -0.05 -0.11 -0.04 2.40 2.16 3injB1 GLN 50 HG3 -0.03 0.03 -0.06 -0.04 2.39 2.28 3injB1 GLN 50 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 3injB1 GLN 50 HE22 -0.01 0.00 -0.13 -0.04 7.69 7.51 3injB1 VAL 51 H -0.57 0.59 0.37 -0.55 8.24 8.09 3injB1 VAL 51 HA -0.23 0.33 1.03 -0.75 4.13 4.50 3injB1 VAL 51 HB -1.50 -0.02 0.04 -0.04 2.12 0.59 3injB1 VAL 51 HG13 -0.08 0.04 -0.14 -0.04 0.97 0.75 3injB1 VAL 51 HG23 -0.20 -0.01 -0.18 -0.04 0.95 0.52 3injB1 ALA 52 H -0.07 0.62 0.30 -0.55 8.40 8.70 3injB1 ALA 52 HA -0.00 0.09 0.51 -0.75 4.34 4.18 3injB1 ALA 52 HB3 0.08 -0.02 0.12 -0.04 1.41 1.56 3injB1 GLU 53 H 0.06 0.59 0.25 -0.55 8.60 8.95 3injB1 GLU 53 HA 0.21 0.09 0.57 -0.75 4.29 4.41 3injB1 GLU 53 HB2 0.23 0.00 -0.26 -0.04 2.09 2.02 3injB1 GLU 53 HB3 0.06 -0.05 -0.10 -0.04 1.99 1.86 3injB1 GLU 53 HG2 -0.19 -0.00 -0.19 -0.04 2.34 1.92 3injB1 GLU 53 HG3 -0.62 -0.05 -0.07 -0.04 2.34 1.56 3injB1 GLY 54 H 0.04 0.55 0.11 -0.55 8.43 8.59 3injB1 GLY 54 HA2 0.02 -0.12 0.49 -0.51 4.01 3.89 3injB1 GLY 54 HA3 0.03 0.20 0.32 -0.51 4.01 4.04 3injB1 ASP 55 H 0.01 0.01 0.23 -0.55 8.40 8.10 3injB1 ASP 55 HA 0.01 0.18 0.66 -0.75 4.63 4.73 3injB1 ASP 55 HB2 0.01 0.11 -0.11 -0.04 2.71 2.68 3injB1 ASP 55 HB3 0.02 -0.12 0.08 -0.04 2.70 2.64 3injB1 LYS 56 H 0.02 0.23 0.09 -0.55 8.42 8.20 3injB1 LYS 56 HA 0.04 0.15 0.34 -0.75 4.32 4.10 3injB1 LYS 56 HB2 0.02 0.10 0.11 -0.04 1.87 2.06 3injB1 LYS 56 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 3injB1 LYS 56 HG2 0.02 -0.01 -0.26 -0.04 1.46 1.17 3injB1 LYS 56 HG3 0.04 0.03 -0.01 -0.04 1.46 1.47 3injB1 LYS 56 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3injB1 LYS 56 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3injB1 LYS 56 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3injB1 LYS 56 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 3injB1 GLU 57 H 0.02 0.07 -0.14 -0.55 8.60 8.00 3injB1 GLU 57 HA 0.02 0.17 0.38 -0.75 4.29 4.11 3injB1 GLU 57 HB2 0.01 -0.12 0.08 -0.04 2.09 2.02 3injB1 GLU 57 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 3injB1 GLU 57 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 3injB1 GLU 57 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 3injB1 ASP 58 H 0.01 0.02 -0.23 -0.55 8.40 7.66 3injB1 ASP 58 HA -0.03 0.12 0.51 -0.75 4.63 4.48 3injB1 ASP 58 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 3injB1 ASP 58 HB3 -0.00 0.11 0.05 -0.04 2.70 2.82 3injB1 VAL 59 H 0.02 0.52 -0.03 -0.55 8.24 8.20 3injB1 VAL 59 HA -0.01 0.03 0.33 -0.75 4.13 3.72 3injB1 VAL 59 HB 0.06 0.07 0.05 -0.04 2.12 2.25 3injB1 VAL 59 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 3injB1 VAL 59 HG23 0.03 0.05 -0.09 -0.04 0.95 0.90 3injB1 ASP 60 H 0.04 0.42 -0.39 -0.55 8.40 7.93 3injB1 ASP 60 HA 0.14 0.04 0.39 -0.75 4.63 4.44 3injB1 ASP 60 HB2 0.04 0.11 0.18 -0.04 2.71 3.01 3injB1 ASP 60 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 3injB1 LYS 61 H -0.02 0.35 -0.12 -0.55 8.42 8.07 3injB1 LYS 61 HA -0.04 0.04 0.47 -0.75 4.32 4.04 3injB1 LYS 61 HB2 -0.12 0.07 0.13 -0.04 1.87 1.91 3injB1 LYS 61 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 3injB1 LYS 61 HG2 -0.04 -0.02 0.05 -0.04 1.46 1.42 3injB1 LYS 61 HG3 -0.05 0.14 0.17 -0.04 1.46 1.68 3injB1 LYS 61 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.57 3injB1 LYS 61 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 3injB1 LYS 61 HE2 -0.11 -0.12 0.01 -0.04 2.99 2.73 3injB1 LYS 61 HE3 -0.30 0.03 -0.03 -0.04 2.99 2.65 3injB1 ALA 62 H -0.06 0.51 -0.16 -0.55 8.40 8.14 3injB1 ALA 62 HA -0.09 -0.03 0.39 -0.75 4.34 3.85 3injB1 ALA 62 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 3injB1 VAL 63 H -0.11 0.60 -0.15 -0.55 8.24 8.03 3injB1 VAL 63 HA -0.14 0.05 0.38 -0.75 4.13 3.67 3injB1 VAL 63 HB -0.30 0.06 0.09 -0.04 2.12 1.93 3injB1 VAL 63 HG13 -0.39 -0.02 -0.21 -0.04 0.97 0.31 3injB1 VAL 63 HG23 -0.49 0.06 -0.04 -0.04 0.95 0.44 3injB1 LYS 64 H -0.05 0.47 -0.18 -0.55 8.42 8.11 3injB1 LYS 64 HA -0.00 0.05 0.46 -0.75 4.32 4.07 3injB1 LYS 64 HB2 -0.02 0.09 0.17 -0.04 1.87 2.08 3injB1 LYS 64 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 3injB1 LYS 64 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 3injB1 LYS 64 HG3 0.04 0.05 0.05 -0.04 1.46 1.56 3injB1 LYS 64 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 3injB1 LYS 64 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3injB1 LYS 64 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 3injB1 LYS 64 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.88 3injB1 ALA 65 H -0.05 0.49 -0.17 -0.55 8.40 8.12 3injB1 ALA 65 HA -0.03 0.02 0.43 -0.75 4.34 4.01 3injB1 ALA 65 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.40 3injB1 ALA 66 H -0.05 0.55 -0.11 -0.55 8.40 8.25 3injB1 ALA 66 HA -0.02 0.30 0.52 -0.75 4.34 4.39 3injB1 ALA 66 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.30 3injB1 ARG 67 H -0.00 0.60 -0.13 -0.55 8.46 8.37 3injB1 ARG 67 HA 0.10 0.02 0.36 -0.75 4.34 4.07 3injB1 ARG 67 HB2 0.02 0.06 0.13 -0.04 1.90 2.06 3injB1 ARG 67 HB3 0.03 0.04 0.16 -0.04 1.80 1.99 3injB1 ARG 67 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.62 3injB1 ARG 67 HG3 0.08 -0.02 -0.20 -0.04 1.67 1.49 3injB1 ARG 67 HD2 0.11 -0.03 -0.00 -0.04 3.22 3.26 3injB1 ARG 67 HD3 0.17 -0.01 0.06 -0.04 3.22 3.40 3injB1 ALA 68 H 0.04 0.50 -0.28 -0.55 8.40 8.11 3injB1 ALA 68 HA 0.06 -0.02 0.40 -0.75 4.34 4.03 3injB1 ALA 68 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 3injB1 ALA 69 H 0.06 0.43 -0.22 -0.55 8.40 8.13 3injB1 ALA 69 HA 0.10 -0.04 0.40 -0.75 4.34 4.04 3injB1 ALA 69 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 3injB1 PHE 70 H 0.25 0.34 -0.60 -0.55 8.34 7.78 3injB1 PHE 70 HA 0.21 0.09 0.48 -0.75 4.62 4.65 3injB1 PHE 70 HB2 0.11 0.03 -0.04 -0.04 3.15 3.21 3injB1 PHE 70 HB3 0.07 0.05 0.04 -0.04 3.06 3.18 3injB1 PHE 70 HD2 0.17 0.03 -0.05 -0.04 7.28 7.38 3injB1 PHE 70 HE2 0.10 0.11 0.00 -0.04 7.38 7.55 3injB1 PHE 70 HZ 0.07 0.13 -0.10 -0.04 7.32 7.39 3injB1 GLN 71 H 0.10 0.37 -0.39 -0.55 8.47 8.01 3injB1 GLN 71 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 3injB1 GLN 71 HB2 0.04 0.07 0.12 -0.04 2.15 2.34 3injB1 GLN 71 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 3injB1 GLN 71 HG2 0.08 0.17 0.18 -0.04 2.40 2.78 3injB1 GLN 71 HG3 0.05 -0.11 0.05 -0.04 2.39 2.34 3injB1 GLN 71 HE21 0.13 -0.08 -0.05 -0.04 6.97 6.93 3injB1 GLN 71 HE22 0.14 0.55 -0.03 -0.04 7.69 8.31 3injB1 LEU 72 H -0.05 0.07 0.20 -0.55 8.37 8.03 3injB1 LEU 72 HA -0.11 0.05 0.44 -0.75 4.35 3.97 3injB1 LEU 72 HB2 -0.05 0.03 0.19 -0.04 1.64 1.77 3injB1 LEU 72 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 3injB1 LEU 72 HG -0.04 -0.01 -0.01 -0.04 1.64 1.54 3injB1 LEU 72 HD13 -0.06 0.02 0.06 -0.04 0.93 0.90 3injB1 LEU 72 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 3injB1 GLY 73 H -0.05 0.13 0.17 -0.55 8.43 8.13 3injB1 GLY 73 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 3injB1 GLY 73 HA3 -0.01 0.07 0.48 -0.51 4.01 4.03 3injB1 SER 74 H -0.01 0.55 -0.17 -0.55 8.46 8.28 3injB1 SER 74 HA 0.04 0.10 0.59 -0.75 4.49 4.46 3injB1 SER 74 HB2 0.09 -0.04 0.18 -0.04 3.95 4.14 3injB1 SER 74 HB3 0.05 0.19 0.06 -0.04 3.93 4.19 3injB1 PRO 75 HA 0.06 0.05 0.46 -0.51 4.44 4.50 3injB1 PRO 75 HB2 0.16 0.04 0.12 -0.04 2.28 2.56 3injB1 PRO 75 HB3 0.09 0.02 0.12 -0.04 2.02 2.21 3injB1 PRO 75 HG2 0.07 0.05 0.13 -0.04 2.03 2.23 3injB1 PRO 75 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 3injB1 PRO 75 HD2 0.09 0.15 0.26 -0.04 3.68 4.14 3injB1 PRO 75 HD3 0.05 0.17 0.24 -0.04 3.65 4.07 3injB1 TRP 76 H 0.31 0.20 -0.13 -0.55 7.97 7.80 3injB1 TRP 76 HA 0.07 0.04 0.42 -0.75 4.62 4.39 3injB1 TRP 76 HB2 0.09 -0.08 0.08 -0.04 3.23 3.28 3injB1 TRP 76 HB3 0.08 0.24 0.05 -0.04 3.23 3.55 3injB1 TRP 76 HD1 0.21 0.02 -0.23 -0.04 7.22 7.19 3injB1 TRP 76 HE1 0.17 0.32 -0.49 -0.04 10.20 10.16 3injB1 TRP 76 HE3 0.12 -0.06 0.04 -0.04 7.59 7.65 3injB1 TRP 76 HZ2 0.14 0.03 0.11 -0.04 7.44 7.67 3injB1 TRP 76 HZ3 0.10 -0.07 0.02 -0.04 7.13 7.14 3injB1 TRP 76 HH2 0.31 -0.04 0.04 -0.04 7.19 7.47 3injB1 ARG 77 H 0.08 0.09 -0.25 -0.55 8.46 7.83 3injB1 ARG 77 HA -0.23 0.20 0.54 -0.75 4.34 4.09 3injB1 ARG 77 HB2 -0.08 -0.11 0.07 -0.04 1.90 1.74 3injB1 ARG 77 HB3 -0.16 -0.07 0.03 -0.04 1.80 1.57 3injB1 ARG 77 HG2 -0.06 0.02 -0.10 -0.04 1.67 1.49 3injB1 ARG 77 HG3 -0.25 0.06 -0.49 -0.04 1.67 0.95 3injB1 ARG 77 HD2 -0.28 0.08 -0.01 -0.04 3.22 2.96 3injB1 ARG 77 HD3 -1.33 0.12 0.03 -0.04 3.22 2.00 3injB1 ARG 78 H -0.03 0.45 -0.23 -0.55 8.46 8.10 3injB1 ARG 78 HA -0.06 0.07 0.47 -0.75 4.34 4.06 3injB1 ARG 78 HB2 -0.01 0.07 0.00 -0.04 1.90 1.92 3injB1 ARG 78 HB3 -0.03 -0.11 -0.00 -0.04 1.80 1.62 3injB1 ARG 78 HG2 -0.03 -0.07 -0.03 -0.04 1.67 1.50 3injB1 ARG 78 HG3 -0.02 0.07 -0.18 -0.04 1.67 1.50 3injB1 ARG 78 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3injB1 ARG 78 HD3 -0.00 0.04 -0.13 -0.04 3.22 3.09 3injB1 MET 79 H -0.08 0.30 -0.28 -0.55 8.47 7.87 3injB1 MET 79 HA -0.06 0.00 0.37 -0.75 4.52 4.08 3injB1 MET 79 HB2 -0.19 0.00 0.09 -0.04 2.15 2.02 3injB1 MET 79 HB3 -0.05 0.00 -0.08 -0.04 2.03 1.87 3injB1 MET 79 HG2 0.02 -0.14 0.05 -0.04 2.63 2.51 3injB1 MET 79 HG3 0.07 0.38 0.12 -0.04 2.56 3.08 3injB1 MET 79 HE3 0.16 0.03 -0.12 -0.04 2.10 2.13 3injB1 ASP 80 H -0.05 0.05 0.20 -0.55 8.40 8.05 3injB1 ASP 80 HA -0.04 0.15 0.55 -0.75 4.63 4.55 3injB1 ASP 80 HB2 0.02 -0.05 0.18 -0.04 2.71 2.82 3injB1 ASP 80 HB3 0.01 -0.12 0.08 -0.04 2.70 2.63 3injB1 ALA 81 H -0.03 0.20 0.23 -0.55 8.40 8.25 3injB1 ALA 81 HA -0.07 0.22 0.45 -0.75 4.34 4.18 3injB1 ALA 81 HB3 -0.00 0.11 0.11 -0.04 1.41 1.59 3injB1 SER 82 H 0.01 0.09 -0.13 -0.55 8.46 7.89 3injB1 SER 82 HA 0.02 0.12 0.41 -0.75 4.49 4.27 3injB1 SER 82 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 3injB1 SER 82 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 3injB1 HIS 83 H 0.09 0.19 -0.46 -0.55 8.41 7.68 3injB1 HIS 83 HA -0.01 0.04 0.59 -0.75 4.63 4.50 3injB1 HIS 83 HB2 -0.02 -0.09 0.10 -0.04 3.26 3.21 3injB1 HIS 83 HB3 -0.04 0.17 0.05 -0.04 3.20 3.34 3injB1 HIS 83 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 3injB1 HIS 83 HE1 -0.02 0.09 -0.00 -0.04 7.75 7.78 3injB1 ARG 84 H -0.01 0.44 -0.15 -0.55 8.46 8.20 3injB1 ARG 84 HA 0.08 0.00 0.54 -0.75 4.34 4.21 3injB1 ARG 84 HB2 -0.02 0.00 0.22 -0.04 1.90 2.06 3injB1 ARG 84 HB3 0.12 0.00 0.04 -0.04 1.80 1.91 3injB1 ARG 84 HG2 -0.65 0.00 0.06 -0.04 1.67 1.04 3injB1 ARG 84 HG3 -0.32 0.00 -0.00 -0.04 1.67 1.31 3injB1 ARG 84 HD2 -0.12 0.00 0.05 -0.04 3.22 3.11 3injB1 ARG 84 HD3 -0.78 0.00 0.10 -0.04 3.22 2.50 3injB1 GLY 85 H 0.01 0.37 -0.26 -0.55 8.43 8.01 3injB1 GLY 85 HA2 0.07 0.03 0.57 -0.51 4.01 4.17 3injB1 GLY 85 HA3 0.02 0.18 0.37 -0.51 4.01 4.07 3injB1 ARG 86 H -0.09 0.34 -0.12 -0.55 8.46 8.04 3injB1 ARG 86 HA -0.07 -0.00 0.50 -0.75 4.34 4.02 3injB1 ARG 86 HB2 -0.53 0.19 0.21 -0.04 1.90 1.73 3injB1 ARG 86 HB3 -0.21 -0.03 0.03 -0.04 1.80 1.54 3injB1 ARG 86 HG2 -0.04 0.21 0.08 -0.04 1.67 1.88 3injB1 ARG 86 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 3injB1 ARG 86 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 3injB1 ARG 86 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3injB1 LEU 87 H -0.23 0.51 -0.21 -0.55 8.37 7.89 3injB1 LEU 87 HA -0.24 0.07 0.44 -0.75 4.35 3.87 3injB1 LEU 87 HB2 -0.28 0.10 0.14 -0.04 1.64 1.56 3injB1 LEU 87 HB3 -1.32 -0.06 -0.08 -0.04 1.64 0.14 3injB1 LEU 87 HG -0.42 0.07 0.02 -0.04 1.64 1.28 3injB1 LEU 87 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 3injB1 LEU 87 HD23 -0.27 -0.03 -0.12 -0.04 0.89 0.43 3injB1 LEU 88 H 0.10 0.61 -0.09 -0.55 8.37 8.44 3injB1 LEU 88 HA 0.34 0.00 0.52 -0.75 4.35 4.46 3injB1 LEU 88 HB2 0.16 0.10 0.19 -0.04 1.64 2.04 3injB1 LEU 88 HB3 0.17 -0.00 -0.01 -0.04 1.64 1.75 3injB1 LEU 88 HG 0.39 0.05 -0.04 -0.04 1.64 2.00 3injB1 LEU 88 HD13 0.21 0.00 -0.18 -0.04 0.93 0.92 3injB1 LEU 88 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.95 3injB1 ASN 89 H 0.04 0.58 -0.23 -0.55 8.53 8.37 3injB1 ASN 89 HA 0.06 -0.03 0.39 -0.75 4.76 4.43 3injB1 ASN 89 HB2 0.00 0.19 0.20 -0.04 2.88 3.22 3injB1 ASN 89 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.69 3injB1 ASN 89 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 3injB1 ASN 89 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 3injB1 ARG 90 H 0.01 0.50 -0.23 -0.55 8.46 8.19 3injB1 ARG 90 HA 0.03 -0.02 0.49 -0.75 4.34 4.08 3injB1 ARG 90 HB2 -0.03 0.03 0.14 -0.04 1.90 2.00 3injB1 ARG 90 HB3 -0.02 0.17 0.20 -0.04 1.80 2.11 3injB1 ARG 90 HG2 -0.01 0.19 0.08 -0.04 1.67 1.90 3injB1 ARG 90 HG3 0.03 -0.07 -0.15 -0.04 1.67 1.45 3injB1 ARG 90 HD2 0.03 -0.12 0.10 -0.04 3.22 3.19 3injB1 ARG 90 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 3injB1 LEU 91 H 0.13 0.57 -0.18 -0.55 8.37 8.35 3injB1 LEU 91 HA 0.13 0.03 0.45 -0.75 4.35 4.20 3injB1 LEU 91 HB2 0.36 0.09 0.10 -0.04 1.64 2.15 3injB1 LEU 91 HB3 0.20 0.17 0.14 -0.04 1.64 2.11 3injB1 LEU 91 HG 0.09 -0.07 -0.26 -0.04 1.64 1.36 3injB1 LEU 91 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 3injB1 LEU 91 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 3injB1 ALA 92 H 0.10 0.58 -0.16 -0.55 8.40 8.37 3injB1 ALA 92 HA 0.08 -0.03 0.43 -0.75 4.34 4.06 3injB1 ALA 92 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 3injB1 ASP 93 H 0.06 0.57 -0.23 -0.55 8.40 8.26 3injB1 ASP 93 HA 0.05 -0.03 0.43 -0.75 4.63 4.32 3injB1 ASP 93 HB2 0.04 0.18 0.23 -0.04 2.71 3.12 3injB1 ASP 93 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 3injB1 LEU 94 H 0.07 0.62 -0.12 -0.55 8.37 8.39 3injB1 LEU 94 HA 0.07 -0.01 0.42 -0.75 4.35 4.07 3injB1 LEU 94 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 3injB1 LEU 94 HB3 0.07 -0.10 0.01 -0.04 1.64 1.59 3injB1 LEU 94 HG 0.06 0.31 0.08 -0.04 1.64 2.04 3injB1 LEU 94 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 3injB1 LEU 94 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.83 3injB1 ILE 95 H 0.09 0.62 -0.20 -0.55 8.25 8.20 3injB1 ILE 95 HA 0.13 -0.03 0.42 -0.75 4.18 3.95 3injB1 ILE 95 HB 0.07 0.14 0.12 -0.04 1.89 2.18 3injB1 ILE 95 HG12 0.12 -0.11 -0.03 -0.04 1.49 1.43 3injB1 ILE 95 HG13 0.10 0.13 0.00 -0.04 1.21 1.40 3injB1 ILE 95 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.75 3injB1 ILE 95 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 3injB1 GLU 96 H 0.06 0.67 -0.14 -0.55 8.60 8.65 3injB1 GLU 96 HA 0.03 -0.02 0.46 -0.75 4.29 4.00 3injB1 GLU 96 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 3injB1 GLU 96 HB3 0.05 0.11 0.14 -0.04 1.99 2.25 3injB1 GLU 96 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.24 3injB1 GLU 96 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 3injB1 ARG 97 H 0.07 0.69 -0.04 -0.55 8.46 8.63 3injB1 ARG 97 HA 0.07 -0.02 0.38 -0.75 4.34 4.01 3injB1 ARG 97 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 3injB1 ARG 97 HB3 0.08 0.19 0.16 -0.04 1.80 2.19 3injB1 ARG 97 HG2 0.06 -0.05 -0.09 -0.04 1.67 1.55 3injB1 ARG 97 HG3 0.05 -0.04 0.06 -0.04 1.67 1.69 3injB1 ARG 97 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3injB1 ARG 97 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 3injB1 ASP 98 H 0.11 0.41 -0.59 -0.55 8.40 7.78 3injB1 ASP 98 HA 0.13 0.09 0.74 -0.75 4.63 4.84 3injB1 ASP 98 HB2 0.24 0.12 0.08 -0.04 2.71 3.10 3injB1 ASP 98 HB3 0.23 -0.17 0.16 -0.04 2.70 2.88 3injB1 ARG 99 H 0.10 0.67 -0.27 -0.55 8.46 8.41 3injB1 ARG 99 HA 0.04 -0.00 0.33 -0.75 4.34 3.96 3injB1 ARG 99 HB2 -0.01 0.08 0.23 -0.04 1.90 2.15 3injB1 ARG 99 HB3 0.05 0.02 0.16 -0.04 1.80 1.99 3injB1 ARG 99 HG2 -0.47 -0.06 -0.23 -0.04 1.67 0.87 3injB1 ARG 99 HG3 -0.25 -0.08 0.01 -0.04 1.67 1.31 3injB1 ARG 99 HD2 -0.18 0.00 -0.02 -0.04 3.22 2.99 3injB1 ARG 99 HD3 -0.26 0.01 -0.01 -0.04 3.22 2.92 3injB1 THR 100 H 0.21 0.23 -0.10 -0.55 8.28 8.07 3injB1 THR 100 HA 0.49 0.09 0.36 -0.75 4.39 4.59 3injB1 THR 100 HB 0.21 -0.02 0.03 -0.04 4.32 4.51 3injB1 THR 100 HG23 0.24 0.00 -0.09 -0.04 1.22 1.32 3injB1 TYR 101 H 0.26 0.17 -0.21 -0.55 8.29 7.96 3injB1 TYR 101 HA 0.07 0.03 0.53 -0.75 4.56 4.44 3injB1 TYR 101 HB2 0.03 -0.00 0.10 -0.04 3.06 3.15 3injB1 TYR 101 HB3 -0.00 0.16 0.16 -0.04 2.98 3.25 3injB1 TYR 101 HD2 -0.18 0.02 0.00 -0.04 7.15 6.95 3injB1 TYR 101 HE2 -0.60 -0.02 -0.01 -0.04 6.85 6.18 3injB1 LEU 102 H 0.09 0.69 0.00 -0.55 8.37 8.60 3injB1 LEU 102 HA -0.31 -0.03 0.44 -0.75 4.35 3.69 3injB1 LEU 102 HB2 0.04 0.17 0.10 -0.04 1.64 1.91 3injB1 LEU 102 HB3 -0.00 -0.09 -0.04 -0.04 1.64 1.47 3injB1 LEU 102 HG 0.08 0.07 0.02 -0.04 1.64 1.77 3injB1 LEU 102 HD13 0.17 0.02 -0.06 -0.04 0.93 1.02 3injB1 LEU 102 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 3injB1 ALA 103 H 0.08 0.71 -0.14 -0.55 8.40 8.50 3injB1 ALA 103 HA 0.02 -0.05 0.38 -0.75 4.34 3.95 3injB1 ALA 103 HB3 0.10 0.05 -0.01 -0.04 1.41 1.51 3injB1 ALA 104 H 0.22 0.44 -0.22 -0.55 8.40 8.31 3injB1 ALA 104 HA 0.45 0.02 0.51 -0.75 4.34 4.57 3injB1 ALA 104 HB3 0.12 0.06 0.17 -0.04 1.41 1.73 3injB1 LEU 105 H -0.20 0.63 -0.00 -0.55 8.37 8.25 3injB1 LEU 105 HA -0.08 0.07 0.45 -0.75 4.35 4.03 3injB1 LEU 105 HB2 -0.65 0.10 0.10 -0.04 1.64 1.14 3injB1 LEU 105 HB3 -0.33 0.03 0.13 -0.04 1.64 1.43 3injB1 LEU 105 HG -0.10 -0.13 -0.17 -0.04 1.64 1.20 3injB1 LEU 105 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 3injB1 LEU 105 HD23 -0.15 0.00 -0.08 -0.04 0.89 0.62 3injB1 GLU 106 H -0.05 0.70 -0.17 -0.55 8.60 8.53 3injB1 GLU 106 HA -0.02 -0.08 0.48 -0.75 4.29 3.91 3injB1 GLU 106 HB2 -0.02 0.11 0.15 -0.04 2.09 2.28 3injB1 GLU 106 HB3 -0.01 0.20 0.16 -0.04 1.99 2.30 3injB1 GLU 106 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3injB1 GLU 106 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 3injB1 THR 107 H 0.01 0.53 -0.16 -0.55 8.28 8.12 3injB1 THR 107 HA -0.12 -0.02 0.47 -0.75 4.39 3.96 3injB1 THR 107 HB -0.17 0.10 0.19 -0.04 4.32 4.40 3injB1 THR 107 HG23 -0.78 0.02 -0.19 -0.04 1.22 0.23 3injB1 LEU 108 H 0.03 0.48 -0.24 -0.55 8.37 8.10 3injB1 LEU 108 HA 0.07 -0.01 0.39 -0.75 4.35 4.05 3injB1 LEU 108 HB2 0.16 0.11 0.14 -0.04 1.64 2.00 3injB1 LEU 108 HB3 0.02 0.05 0.16 -0.04 1.64 1.83 3injB1 LEU 108 HG 0.03 -0.07 -0.03 -0.04 1.64 1.54 3injB1 LEU 108 HD13 0.13 -0.01 0.06 -0.04 0.93 1.08 3injB1 LEU 108 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 3injB1 ASP 109 H -0.01 0.41 -0.07 -0.55 8.40 8.18 3injB1 ASP 109 HA -0.01 0.11 0.49 -0.75 4.63 4.46 3injB1 ASP 109 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 3injB1 ASP 109 HB3 0.01 -0.02 0.12 -0.04 2.70 2.76 3injB1 ASN 110 H -0.04 0.27 -0.11 -0.55 8.53 8.11 3injB1 ASN 110 HA -0.02 0.19 0.86 -0.75 4.76 5.04 3injB1 ASN 110 HB2 -0.00 -0.10 0.10 -0.04 2.88 2.83 3injB1 ASN 110 HB3 -0.05 0.19 0.21 -0.04 2.79 3.10 3injB1 ASN 110 HD21 -0.03 0.03 0.14 -0.04 7.03 7.13 3injB1 ASN 110 HD22 0.07 0.10 0.14 -0.04 7.74 8.00 3injB1 GLY 111 H -0.09 0.41 0.15 -0.55 8.43 8.36 3injB1 GLY 111 HA2 -0.11 -0.03 0.38 -0.51 4.01 3.75 3injB1 GLY 111 HA3 -0.12 0.25 0.77 -0.51 4.01 4.41 3injB1 LYS 112 H -0.11 0.02 -0.14 -0.55 8.42 7.63 3injB1 LYS 112 HA -0.13 0.09 0.45 -0.75 4.32 3.99 3injB1 LYS 112 HB2 -0.18 -0.01 0.09 -0.04 1.87 1.72 3injB1 LYS 112 HB3 -0.19 0.07 0.06 -0.04 1.79 1.68 3injB1 LYS 112 HG2 -0.11 -0.01 -0.03 -0.04 1.46 1.27 3injB1 LYS 112 HG3 -0.10 0.00 -0.21 -0.04 1.46 1.12 3injB1 LYS 112 HD2 -0.06 -0.10 -0.04 -0.04 1.69 1.45 3injB1 LYS 112 HD3 -0.11 -0.03 -0.05 -0.04 1.68 1.45 3injB1 LYS 112 HE2 -0.27 0.08 0.05 -0.04 2.99 2.81 3injB1 LYS 112 HE3 -0.15 -0.03 0.03 -0.04 2.99 2.79 3injB1 PRO 113 HA -0.08 0.15 0.55 -0.51 4.44 4.56 3injB1 PRO 113 HB2 -0.01 -0.24 0.10 -0.04 2.28 2.09 3injB1 PRO 113 HB3 0.00 0.25 0.08 -0.04 2.02 2.31 3injB1 PRO 113 HG2 -0.03 0.21 -0.07 -0.04 2.03 2.10 3injB1 PRO 113 HG3 -0.02 0.03 -0.22 -0.04 2.03 1.79 3injB1 PRO 113 HD2 -0.12 0.00 0.22 -0.04 3.68 3.74 3injB1 PRO 113 HD3 -0.09 0.07 0.25 -0.04 3.65 3.84 3injB1 TYR 114 H -0.02 0.85 0.32 -0.55 8.29 8.89 3injB1 TYR 114 HA -0.07 0.04 0.37 -0.75 4.56 4.14 3injB1 TYR 114 HB2 -0.21 0.01 0.08 -0.04 3.06 2.90 3injB1 TYR 114 HB3 0.02 0.09 0.17 -0.04 2.98 3.21 3injB1 TYR 114 HD2 0.11 0.01 -0.23 -0.04 7.15 7.00 3injB1 TYR 114 HE2 0.08 0.13 -0.05 -0.04 6.85 6.97 3injB1 VAL 115 H 0.08 0.22 -0.17 -0.55 8.24 7.82 3injB1 VAL 115 HA -0.13 0.08 0.38 -0.75 4.13 3.70 3injB1 VAL 115 HB 0.04 0.04 0.03 -0.04 2.12 2.19 3injB1 VAL 115 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3injB1 VAL 115 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 3injB1 ILE 116 H -0.01 0.24 -0.33 -0.55 8.25 7.60 3injB1 ILE 116 HA 0.08 0.05 0.46 -0.75 4.18 4.01 3injB1 ILE 116 HB -0.03 0.17 0.11 -0.04 1.89 2.11 3injB1 ILE 116 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 3injB1 ILE 116 HG13 0.03 0.03 0.07 -0.04 1.21 1.31 3injB1 ILE 116 HG23 0.11 -0.03 -0.06 -0.04 0.93 0.91 3injB1 ILE 116 HD13 0.17 0.00 -0.05 -0.04 0.88 0.96 3injB1 SER 117 H -0.05 0.62 -0.05 -0.55 8.46 8.43 3injB1 SER 117 HA -0.01 -0.11 0.44 -0.75 4.49 4.05 3injB1 SER 117 HB2 -0.07 0.16 0.15 -0.04 3.95 4.14 3injB1 SER 117 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.86 3injB1 TYR 118 H -0.15 0.65 -0.30 -0.55 8.29 7.94 3injB1 TYR 118 HA -0.12 -0.01 0.38 -0.75 4.56 4.05 3injB1 TYR 118 HB2 -0.72 0.02 0.05 -0.04 3.06 2.36 3injB1 TYR 118 HB3 -0.32 0.09 0.11 -0.04 2.98 2.82 3injB1 TYR 118 HD2 -0.04 0.02 -0.22 -0.04 7.15 6.87 3injB1 TYR 118 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.76 3injB1 LEU 119 H 0.08 0.59 0.02 -0.55 8.37 8.50 3injB1 LEU 119 HA 0.10 0.10 0.41 -0.75 4.35 4.21 3injB1 LEU 119 HB2 0.08 0.05 0.10 -0.04 1.64 1.84 3injB1 LEU 119 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 3injB1 LEU 119 HG 0.14 0.01 0.02 -0.04 1.64 1.77 3injB1 LEU 119 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 3injB1 LEU 119 HD23 0.20 0.02 -0.07 -0.04 0.89 1.00 3injB1 VAL 120 H 0.06 0.56 -0.06 -0.55 8.24 8.25 3injB1 VAL 120 HA 0.07 0.16 0.76 -0.75 4.13 4.36 3injB1 VAL 120 HB 0.18 -0.01 0.20 -0.04 2.12 2.46 3injB1 VAL 120 HG13 0.20 -0.01 -0.06 -0.04 0.97 1.06 3injB1 VAL 120 HG23 0.19 0.00 0.01 -0.04 0.95 1.11 3injB1 ASP 121 H 0.07 0.35 0.12 -0.55 8.40 8.39 3injB1 ASP 121 HA 0.03 -0.01 0.24 -0.75 4.63 4.13 3injB1 ASP 121 HB2 0.02 0.18 0.25 -0.04 2.71 3.12 3injB1 ASP 121 HB3 0.03 -0.13 0.01 -0.04 2.70 2.56 3injB1 LEU 122 H -0.06 0.75 0.02 -0.55 8.37 8.54 3injB1 LEU 122 HA -0.03 -0.05 0.38 -0.75 4.35 3.90 3injB1 LEU 122 HB2 -0.19 0.20 0.16 -0.04 1.64 1.77 3injB1 LEU 122 HB3 -0.16 0.02 -0.01 -0.04 1.64 1.45 3injB1 LEU 122 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 3injB1 LEU 122 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.71 3injB1 LEU 122 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 3injB1 ASP 123 H -0.06 0.25 -0.51 -0.55 8.40 7.53 3injB1 ASP 123 HA -0.03 0.03 0.50 -0.75 4.63 4.38 3injB1 ASP 123 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 3injB1 ASP 123 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 3injB1 MET 124 H 0.02 0.65 -0.12 -0.55 8.47 8.47 3injB1 MET 124 HA 0.07 -0.00 0.41 -0.75 4.52 4.24 3injB1 MET 124 HB2 0.01 0.10 0.07 -0.04 2.15 2.29 3injB1 MET 124 HB3 0.09 -0.08 -0.04 -0.04 2.03 1.96 3injB1 MET 124 HG2 0.07 -0.04 -0.02 -0.04 2.63 2.60 3injB1 MET 124 HG3 0.04 0.16 0.03 -0.04 2.56 2.75 3injB1 MET 124 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 3injB1 VAL 125 H 0.03 0.50 -0.21 -0.55 8.24 8.01 3injB1 VAL 125 HA 0.10 0.00 0.43 -0.75 4.13 3.91 3injB1 VAL 125 HB 0.02 0.14 0.10 -0.04 2.12 2.35 3injB1 VAL 125 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.79 3injB1 VAL 125 HG23 0.01 0.04 -0.21 -0.04 0.95 0.75 3injB1 LEU 126 H 0.04 0.53 -0.18 -0.55 8.37 8.20 3injB1 LEU 126 HA 0.07 0.01 0.44 -0.75 4.35 4.11 3injB1 LEU 126 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 3injB1 LEU 126 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3injB1 LEU 126 HG 0.01 0.27 0.11 -0.04 1.64 1.99 3injB1 LEU 126 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 3injB1 LEU 126 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.82 3injB1 LYS 127 H 0.07 0.58 -0.13 -0.55 8.42 8.39 3injB1 LYS 127 HA 0.08 0.03 0.38 -0.75 4.32 4.06 3injB1 LYS 127 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 3injB1 LYS 127 HB3 0.05 -0.11 0.02 -0.04 1.79 1.71 3injB1 LYS 127 HG2 0.05 -0.04 0.01 -0.04 1.46 1.43 3injB1 LYS 127 HG3 0.04 0.25 0.08 -0.04 1.46 1.79 3injB1 LYS 127 HD2 0.04 0.01 -0.13 -0.04 1.69 1.58 3injB1 LYS 127 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.58 3injB1 LYS 127 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3injB1 LYS 127 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 3injB1 CYS 128 H 0.14 0.66 -0.18 -0.55 8.50 8.58 3injB1 CYS 128 HA 0.17 -0.03 0.50 -0.75 4.58 4.46 3injB1 CYS 128 HB2 0.30 0.01 0.08 -0.04 2.97 3.32 3injB1 CYS 128 HB3 0.25 0.07 0.13 -0.04 2.97 3.38 3injB1 LEU 129 H 0.17 0.58 -0.08 -0.55 8.37 8.50 3injB1 LEU 129 HA 0.23 0.02 0.33 -0.75 4.35 4.17 3injB1 LEU 129 HB2 0.12 0.06 0.12 -0.04 1.64 1.91 3injB1 LEU 129 HB3 0.14 0.03 -0.01 -0.04 1.64 1.76 3injB1 LEU 129 HG 0.13 0.14 0.08 -0.04 1.64 1.95 3injB1 LEU 129 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 3injB1 LEU 129 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 3injB1 ARG 130 H 0.12 0.57 -0.20 -0.55 8.46 8.40 3injB1 ARG 130 HA 0.08 0.03 0.44 -0.75 4.34 4.14 3injB1 ARG 130 HB2 0.08 0.10 0.09 -0.04 1.90 2.13 3injB1 ARG 130 HB3 0.05 -0.05 0.01 -0.04 1.80 1.77 3injB1 ARG 130 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 3injB1 ARG 130 HG3 0.07 -0.01 0.03 -0.04 1.67 1.73 3injB1 ARG 130 HD2 0.05 0.02 -0.11 -0.04 3.22 3.15 3injB1 ARG 130 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 3injB1 TYR 131 H 0.19 0.46 -0.31 -0.55 8.29 8.07 3injB1 TYR 131 HA -0.09 0.01 0.49 -0.75 4.56 4.22 3injB1 TYR 131 HB2 -0.07 -0.01 0.11 -0.04 3.06 3.06 3injB1 TYR 131 HB3 -0.14 0.15 0.22 -0.04 2.98 3.16 3injB1 TYR 131 HD2 -0.67 0.01 -0.11 -0.04 7.15 6.34 3injB1 TYR 131 HE2 -0.12 0.02 -0.15 -0.04 6.85 6.57 3injB1 TYR 132 H 0.25 0.57 -0.07 -0.55 8.29 8.49 3injB1 TYR 132 HA 0.14 0.02 0.30 -0.75 4.56 4.26 3injB1 TYR 132 HB2 0.15 0.05 0.03 -0.04 3.06 3.25 3injB1 TYR 132 HB3 0.12 0.19 -0.22 -0.04 2.98 3.03 3injB1 TYR 132 HD2 0.18 0.04 -0.09 -0.04 7.15 7.24 3injB1 TYR 132 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 3injB1 ALA 133 H 0.15 0.52 -0.24 -0.55 8.40 8.28 3injB1 ALA 133 HA 0.12 0.02 0.48 -0.75 4.34 4.20 3injB1 ALA 133 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 3injB1 GLY 134 H -0.09 0.40 -0.44 -0.55 8.43 7.76 3injB1 GLY 134 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.77 3injB1 GLY 134 HA3 -0.26 0.05 0.27 -0.51 4.01 3.56 3injB1 TRP 135 H 0.01 0.32 -0.29 -0.55 7.97 7.47 3injB1 TRP 135 HA -0.10 0.02 0.47 -0.75 4.62 4.25 3injB1 TRP 135 HB2 -0.01 0.11 0.07 -0.04 3.23 3.35 3injB1 TRP 135 HB3 -0.00 0.02 -0.08 -0.04 3.23 3.12 3injB1 TRP 135 HD1 -0.72 0.01 -0.20 -0.04 7.22 6.26 3injB1 TRP 135 HE1 -0.01 -0.11 -0.24 -0.04 10.20 9.80 3injB1 TRP 135 HE3 -0.00 -0.10 -0.12 -0.04 7.59 7.32 3injB1 TRP 135 HZ2 0.04 -0.09 -0.00 -0.04 7.44 7.34 3injB1 TRP 135 HZ3 0.03 0.22 -0.11 -0.04 7.13 7.23 3injB1 TRP 135 HH2 0.05 -0.02 -0.00 -0.04 7.19 7.19 3injB1 ALA 136 H 0.13 0.34 -0.39 -0.55 8.40 7.94 3injB1 ALA 136 HA 0.14 0.26 0.27 -0.75 4.34 4.26 3injB1 ALA 136 HB3 0.07 0.00 0.13 -0.04 1.41 1.58 3injB1 ASP 137 H 0.06 0.17 -0.43 -0.55 8.40 7.64 3injB1 ASP 137 HA 0.05 0.26 0.96 -0.75 4.63 5.15 3injB1 ASP 137 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 3injB1 ASP 137 HB3 0.02 -0.16 -0.25 -0.04 2.70 2.27 3injB1 LYS 138 H 0.17 0.63 -0.15 -0.55 8.42 8.52 3injB1 LYS 138 HA -0.24 0.17 0.96 -0.75 4.32 4.45 3injB1 LYS 138 HB2 0.08 0.06 0.04 -0.04 1.87 2.01 3injB1 LYS 138 HB3 -0.02 -0.07 0.16 -0.04 1.79 1.82 3injB1 LYS 138 HG2 -0.02 -0.00 -0.08 -0.04 1.46 1.31 3injB1 LYS 138 HG3 -0.03 -0.13 -0.49 -0.04 1.46 0.77 3injB1 LYS 138 HD2 -0.34 0.17 -0.02 -0.04 1.69 1.46 3injB1 LYS 138 HD3 -0.23 -0.09 -0.01 -0.04 1.68 1.31 3injB1 LYS 138 HE2 -0.16 -0.08 0.00 -0.04 2.99 2.71 3injB1 LYS 138 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.80 3injB1 TYR 139 H 0.19 0.24 -0.04 -0.55 8.29 8.13 3injB1 TYR 139 HA -0.01 0.09 0.72 -0.75 4.56 4.60 3injB1 TYR 139 HB2 -0.02 0.02 0.05 -0.04 3.06 3.07 3injB1 TYR 139 HB3 0.04 0.07 0.16 -0.04 2.98 3.21 3injB1 TYR 139 HD2 -0.19 0.01 -0.02 -0.04 7.15 6.90 3injB1 TYR 139 HE2 -0.21 -0.02 -0.11 -0.04 6.85 6.47 3injB1 HIS 140 H -0.35 0.27 -0.05 -0.55 8.41 7.74 3injB1 HIS 140 HA -0.13 -0.02 0.19 -0.75 4.63 3.91 3injB1 HIS 140 HB2 -0.11 -0.01 0.07 -0.04 3.26 3.17 3injB1 HIS 140 HB3 -0.10 0.03 0.10 -0.04 3.20 3.18 3injB1 HIS 140 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 3injB1 HIS 140 HE1 0.06 -0.06 0.09 -0.04 7.75 7.80 3injB1 GLY 141 H -0.23 0.04 0.16 -0.55 8.43 7.85 3injB1 GLY 141 HA2 -1.03 0.13 0.67 -0.51 4.01 3.27 3injB1 GLY 141 HA3 -0.30 0.15 0.33 -0.51 4.01 3.68 3injB1 LYS 142 H -0.03 0.09 0.21 -0.55 8.42 8.14 3injB1 LYS 142 HA -0.03 0.23 0.98 -0.75 4.32 4.75 3injB1 LYS 142 HB2 0.01 -0.07 -0.08 -0.04 1.87 1.70 3injB1 LYS 142 HB3 0.00 0.07 -0.01 -0.04 1.79 1.82 3injB1 LYS 142 HG2 -0.03 0.12 -0.28 -0.04 1.46 1.23 3injB1 LYS 142 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.16 3injB1 LYS 142 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 3injB1 LYS 142 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 3injB1 LYS 142 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 3injB1 LYS 142 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 3injB1 THR 143 H 0.03 0.20 0.21 -0.55 8.28 8.17 3injB1 THR 143 HA 0.11 0.21 1.01 -0.75 4.39 4.97 3injB1 THR 143 HB 0.27 0.03 0.10 -0.04 4.32 4.68 3injB1 THR 143 HG23 0.12 0.00 -0.02 -0.04 1.22 1.28 3injB1 ILE 144 H 0.07 0.77 0.33 -0.55 8.25 8.87 3injB1 ILE 144 HA 0.04 0.21 0.70 -0.75 4.18 4.37 3injB1 ILE 144 HB -0.01 -0.00 -0.02 -0.04 1.89 1.82 3injB1 ILE 144 HG12 0.01 0.05 -0.31 -0.04 1.49 1.21 3injB1 ILE 144 HG13 0.02 -0.07 -0.51 -0.04 1.21 0.61 3injB1 ILE 144 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3injB1 ILE 144 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.61 3injB1 PRO 145 HA 0.08 0.15 0.42 -0.51 4.44 4.58 3injB1 PRO 145 HB2 0.04 -0.00 0.23 -0.04 2.28 2.51 3injB1 PRO 145 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 3injB1 PRO 145 HG2 0.03 0.01 0.09 -0.04 2.03 2.11 3injB1 PRO 145 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 3injB1 PRO 145 HD2 0.02 0.08 0.04 -0.04 3.68 3.77 3injB1 PRO 145 HD3 0.03 0.20 0.29 -0.04 3.65 4.13 3injB1 ILE 146 H 0.06 0.46 -0.04 -0.55 8.25 8.17 3injB1 ILE 146 HA 0.03 -0.03 0.37 -0.75 4.18 3.79 3injB1 ILE 146 HB 0.00 -0.03 0.01 -0.04 1.89 1.82 3injB1 ILE 146 HG12 0.01 0.13 0.03 -0.04 1.49 1.62 3injB1 ILE 146 HG13 -0.02 -0.07 0.05 -0.04 1.21 1.13 3injB1 ILE 146 HG23 0.10 0.05 -0.14 -0.04 0.93 0.90 3injB1 ILE 146 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.63 3injB1 ASP 147 H 0.04 0.02 0.14 -0.55 8.40 8.05 3injB1 ASP 147 HA 0.07 0.07 0.49 -0.75 4.63 4.50 3injB1 ASP 147 HB2 0.05 -0.03 0.07 -0.04 2.71 2.77 3injB1 ASP 147 HB3 0.07 -0.03 0.03 -0.04 2.70 2.73 3injB1 GLY 148 H 0.08 0.06 0.15 -0.55 8.43 8.18 3injB1 GLY 148 HA2 0.06 -0.01 0.33 -0.51 4.01 3.87 3injB1 GLY 148 HA3 0.29 0.12 0.35 -0.51 4.01 4.26 3injB1 ASP 149 H -0.33 0.13 0.10 -0.55 8.40 7.75 3injB1 ASP 149 HA -0.13 0.05 0.70 -0.75 4.63 4.49 3injB1 ASP 149 HB2 -0.36 -0.00 0.25 -0.04 2.71 2.55 3injB1 ASP 149 HB3 -0.21 0.23 0.09 -0.04 2.70 2.78 3injB1 PHE 150 H 0.07 0.63 -0.10 -0.55 8.34 8.39 3injB1 PHE 150 HA 0.07 0.27 0.88 -0.75 4.62 5.08 3injB1 PHE 150 HB2 0.02 0.08 -0.19 -0.04 3.15 3.01 3injB1 PHE 150 HB3 0.01 -0.05 -0.17 -0.04 3.06 2.81 3injB1 PHE 150 HD2 0.01 0.17 -0.29 -0.04 7.28 7.13 3injB1 PHE 150 HE2 0.00 -0.04 -0.08 -0.04 7.38 7.22 3injB1 PHE 150 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 3injB1 PHE 151 H 0.32 0.67 0.26 -0.55 8.34 9.03 3injB1 PHE 151 HA 0.10 0.15 0.83 -0.75 4.62 4.95 3injB1 PHE 151 HB2 0.08 -0.00 0.04 -0.04 3.15 3.22 3injB1 PHE 151 HB3 0.11 0.00 0.16 -0.04 3.06 3.29 3injB1 PHE 151 HD2 0.13 0.00 0.02 -0.04 7.28 7.39 3injB1 PHE 151 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 3injB1 PHE 151 HZ -0.14 0.00 -0.06 -0.04 7.32 7.09 3injB1 SER 152 H 0.06 0.31 0.20 -0.55 8.46 8.48 3injB1 SER 152 HA -0.34 0.40 1.29 -0.75 4.49 5.08 3injB1 SER 152 HB2 -0.07 -0.06 -0.07 -0.04 3.95 3.71 3injB1 SER 152 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 3injB1 TYR 153 H -0.63 0.67 0.45 -0.55 8.29 8.23 3injB1 TYR 153 HA -0.14 0.12 0.83 -0.75 4.56 4.62 3injB1 TYR 153 HB2 -0.11 0.16 0.27 -0.04 3.06 3.34 3injB1 TYR 153 HB3 -0.31 -0.07 0.04 -0.04 2.98 2.60 3injB1 TYR 153 HD2 -0.89 0.02 -0.31 -0.04 7.15 5.93 3injB1 TYR 153 HE2 -0.07 -0.01 -0.10 -0.04 6.85 6.63 3injB1 THR 154 H 0.11 0.55 0.41 -0.55 8.28 8.80 3injB1 THR 154 HA -0.01 0.38 1.22 -0.75 4.39 5.22 3injB1 THR 154 HB 0.10 0.09 -0.00 -0.04 4.32 4.47 3injB1 THR 154 HG23 -0.00 -0.01 -0.17 -0.04 1.22 0.99 3injB1 ARG 155 H 0.09 0.69 0.40 -0.55 8.46 9.09 3injB1 ARG 155 HA 0.11 0.10 0.90 -0.75 4.34 4.70 3injB1 ARG 155 HB2 0.09 -0.02 0.18 -0.04 1.90 2.12 3injB1 ARG 155 HB3 0.10 0.09 -0.04 -0.04 1.80 1.91 3injB1 ARG 155 HG2 0.14 0.02 0.01 -0.04 1.67 1.80 3injB1 ARG 155 HG3 0.29 -0.05 -0.14 -0.04 1.67 1.74 3injB1 ARG 155 HD2 0.15 -0.03 -0.03 -0.04 3.22 3.27 3injB1 ARG 155 HD3 0.11 -0.02 -0.04 -0.04 3.22 3.22 3injB1 HIS 156 H 0.14 0.15 0.11 -0.55 8.41 8.26 3injB1 HIS 156 HA 0.04 0.13 0.88 -0.75 4.63 4.92 3injB1 HIS 156 HB2 0.02 -0.01 0.17 -0.04 3.26 3.40 3injB1 HIS 156 HB3 0.10 0.09 0.02 -0.04 3.20 3.37 3injB1 HIS 156 HD2 -0.03 -0.10 -0.46 -0.04 6.97 6.35 3injB1 HIS 156 HE1 -0.53 -0.05 -0.07 -0.04 7.75 7.05 3injB1 GLU 157 H 0.10 0.63 0.24 -0.55 8.60 9.02 3injB1 GLU 157 HA 0.11 0.17 0.82 -0.75 4.29 4.64 3injB1 GLU 157 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 3injB1 GLU 157 HB3 0.11 0.07 0.12 -0.04 1.99 2.26 3injB1 GLU 157 HG2 0.07 -0.00 -0.12 -0.04 2.34 2.25 3injB1 GLU 157 HG3 0.08 -0.07 -0.16 -0.04 2.34 2.15 3injB1 PRO 158 HA 0.16 0.29 0.63 -0.51 4.44 5.01 3injB1 PRO 158 HB2 0.52 -0.12 -0.08 -0.04 2.28 2.56 3injB1 PRO 158 HB3 0.29 0.03 -0.25 -0.04 2.02 2.06 3injB1 PRO 158 HG2 0.27 0.03 0.09 -0.04 2.03 2.39 3injB1 PRO 158 HG3 0.15 0.27 0.19 -0.04 2.03 2.60 3injB1 PRO 158 HD2 0.20 0.01 0.21 -0.04 3.68 4.06 3injB1 PRO 158 HD3 0.10 0.09 0.29 -0.04 3.65 4.09 3injB1 VAL 159 H 0.10 0.38 0.00 -0.55 8.24 8.18 3injB1 VAL 159 HA 0.04 0.05 0.35 -0.75 4.13 3.81 3injB1 VAL 159 HB 0.01 0.02 -0.29 -0.04 2.12 1.82 3injB1 VAL 159 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 3injB1 VAL 159 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 3injB1 GLY 160 H -0.11 0.12 -0.18 -0.55 8.43 7.71 3injB1 GLY 160 HA2 -1.66 0.09 0.19 -0.51 4.01 2.11 3injB1 GLY 160 HA3 -0.42 0.15 0.89 -0.51 4.01 4.12 3injB1 VAL 161 H -0.27 0.18 0.14 -0.55 8.24 7.74 3injB1 VAL 161 HA -0.16 0.19 0.65 -0.75 4.13 4.06 3injB1 VAL 161 HB -0.10 -0.03 0.32 -0.04 2.12 2.27 3injB1 VAL 161 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 3injB1 VAL 161 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 3injB1 CYS 162 H -0.04 0.83 0.44 -0.55 8.50 9.19 3injB1 CYS 162 HA 0.01 0.20 0.91 -0.75 4.58 4.94 3injB1 CYS 162 HB2 0.08 -0.01 0.09 -0.04 2.97 3.09 3injB1 CYS 162 HB3 0.19 -0.01 -0.13 -0.04 2.97 2.98 3injB1 GLY 163 H 0.01 0.90 0.42 -0.55 8.43 9.21 3injB1 GLY 163 HA2 0.01 0.19 0.92 -0.51 4.01 4.62 3injB1 GLY 163 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 3injB1 GLN 164 H 0.04 0.67 0.39 -0.55 8.47 9.01 3injB1 GLN 164 HA 0.08 0.26 1.08 -0.75 4.36 5.03 3injB1 GLN 164 HB2 0.03 -0.08 0.02 -0.04 2.15 2.08 3injB1 GLN 164 HB3 0.06 -0.02 -0.08 -0.04 2.02 1.94 3injB1 GLN 164 HG2 0.14 0.07 -0.27 -0.04 2.40 2.30 3injB1 GLN 164 HG3 0.07 0.05 -0.58 -0.04 2.39 1.89 3injB1 GLN 164 HE21 -0.12 0.27 -0.16 -0.04 6.97 6.92 3injB1 GLN 164 HE22 0.30 0.01 -0.15 -0.04 7.69 7.81 3injB1 ILE 165 H 0.09 0.77 0.36 -0.55 8.25 8.92 3injB1 ILE 165 HA 0.07 0.20 1.07 -0.75 4.18 4.77 3injB1 ILE 165 HB 0.29 -0.00 0.20 -0.04 1.89 2.34 3injB1 ILE 165 HG12 0.13 -0.05 -0.06 -0.04 1.49 1.48 3injB1 ILE 165 HG13 0.13 -0.00 -0.30 -0.04 1.21 0.99 3injB1 ILE 165 HG23 0.20 -0.02 -0.16 -0.04 0.93 0.92 3injB1 ILE 165 HD13 0.19 0.01 -0.09 -0.04 0.88 0.95 3injB1 ILE 166 H 0.02 0.58 0.34 -0.55 8.25 8.63 3injB1 ILE 166 HA -0.10 0.23 1.09 -0.75 4.18 4.65 3injB1 ILE 166 HB -0.04 -0.01 0.00 -0.04 1.89 1.79 3injB1 ILE 166 HG12 0.02 0.09 -0.05 -0.04 1.49 1.52 3injB1 ILE 166 HG13 0.02 -0.14 0.03 -0.04 1.21 1.08 3injB1 ILE 166 HG23 0.01 0.02 -0.36 -0.04 0.93 0.55 3injB1 ILE 166 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 3injB1 PRO 167 HA -0.11 0.09 0.47 -0.51 4.44 4.38 3injB1 PRO 167 HB2 -0.39 -0.23 0.02 -0.04 2.28 1.64 3injB1 PRO 167 HB3 -0.34 0.08 0.05 -0.04 2.02 1.77 3injB1 PRO 167 HG2 -0.17 -0.02 -0.02 -0.04 2.03 1.78 3injB1 PRO 167 HG3 -0.21 0.15 -0.04 -0.04 2.03 1.89 3injB1 PRO 167 HD2 -0.11 0.05 0.07 -0.04 3.68 3.65 3injB1 PRO 167 HD3 -0.12 0.21 0.27 -0.04 3.65 3.97 3injB1 TRP 168 H -0.67 0.13 0.17 -0.55 7.97 7.05 3injB1 TRP 168 HA -0.02 0.21 0.71 -0.75 4.62 4.77 3injB1 TRP 168 HB2 -0.01 0.17 0.07 -0.04 3.23 3.41 3injB1 TRP 168 HB3 0.01 -0.16 0.04 -0.04 3.23 3.07 3injB1 TRP 168 HD1 0.01 -0.07 0.09 -0.04 7.22 7.20 3injB1 TRP 168 HE1 0.00 -0.01 0.04 -0.04 10.20 10.20 3injB1 TRP 168 HE3 -0.05 0.10 -0.36 -0.04 7.59 7.25 3injB1 TRP 168 HZ2 0.12 0.00 0.02 -0.04 7.44 7.54 3injB1 TRP 168 HZ3 -0.05 0.14 0.06 -0.04 7.13 7.23 3injB1 TRP 168 HH2 0.34 0.14 0.06 -0.04 7.19 7.69 3injB1 ASN 169 H -0.52 -0.00 -0.08 -0.55 8.53 7.38 3injB1 ASN 169 HA -0.08 0.20 0.44 -0.75 4.76 4.57 3injB1 ASN 169 HB2 -0.53 0.36 0.17 -0.04 2.88 2.84 3injB1 ASN 169 HB3 -0.74 -0.09 0.09 -0.04 2.79 2.01 3injB1 ASN 169 HD21 0.17 -0.11 -0.02 -0.04 7.03 7.04 3injB1 ASN 169 HD22 -0.02 0.42 0.08 -0.04 7.74 8.18 3injB1 PHE 170 H -0.09 0.04 -0.31 -0.55 8.34 7.43 3injB1 PHE 170 HA -0.13 0.24 0.69 -0.75 4.62 4.67 3injB1 PHE 170 HB2 -0.37 -0.02 0.07 -0.04 3.15 2.79 3injB1 PHE 170 HB3 -0.31 -0.13 0.09 -0.04 3.06 2.67 3injB1 PHE 170 HD2 -0.21 -0.09 -0.07 -0.04 7.28 6.88 3injB1 PHE 170 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.22 3injB1 PHE 170 HZ 0.16 0.01 -0.14 -0.04 7.32 7.32 3injB1 PRO 171 HA 0.00 0.18 0.21 -0.51 4.44 4.32 3injB1 PRO 171 HB2 0.02 -0.08 0.06 -0.04 2.28 2.25 3injB1 PRO 171 HB3 0.05 0.16 0.11 -0.04 2.02 2.30 3injB1 PRO 171 HG2 0.03 0.07 0.07 -0.04 2.03 2.16 3injB1 PRO 171 HG3 0.08 0.13 0.06 -0.04 2.03 2.26 3injB1 PRO 171 HD2 -0.02 0.05 0.04 -0.04 3.68 3.70 3injB1 PRO 171 HD3 -0.06 0.33 -0.46 -0.04 3.65 3.43 3injB1 LEU 172 H 0.00 0.15 -0.10 -0.55 8.37 7.88 3injB1 LEU 172 HA 0.01 0.12 0.45 -0.75 4.35 4.18 3injB1 LEU 172 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.58 3injB1 LEU 172 HB3 0.01 0.07 -0.11 -0.04 1.64 1.58 3injB1 LEU 172 HG 0.02 -0.10 -0.08 -0.04 1.64 1.44 3injB1 LEU 172 HD13 0.01 0.02 -0.08 -0.04 0.93 0.85 3injB1 LEU 172 HD23 0.06 0.03 -0.16 -0.04 0.89 0.77 3injB1 LEU 173 H -0.05 0.06 -0.23 -0.55 8.37 7.60 3injB1 LEU 173 HA -0.11 0.09 0.38 -0.75 4.35 3.96 3injB1 LEU 173 HB2 -0.15 0.00 0.03 -0.04 1.64 1.48 3injB1 LEU 173 HB3 -0.36 0.02 0.02 -0.04 1.64 1.29 3injB1 LEU 173 HG -1.32 0.01 -0.24 -0.04 1.64 0.06 3injB1 LEU 173 HD13 0.07 -0.00 -0.14 -0.04 0.93 0.82 3injB1 LEU 173 HD23 -0.55 0.01 -0.10 -0.04 0.89 0.21 3injB1 MET 174 H -0.21 0.68 -0.14 -0.55 8.47 8.25 3injB1 MET 174 HA -0.37 0.05 0.42 -0.75 4.52 3.86 3injB1 MET 174 HB2 -0.11 0.10 0.02 -0.04 2.15 2.13 3injB1 MET 174 HB3 -0.10 0.00 -0.01 -0.04 2.03 1.88 3injB1 MET 174 HG2 -0.23 0.08 0.03 -0.04 2.63 2.46 3injB1 MET 174 HG3 -0.16 -0.09 -0.04 -0.04 2.56 2.23 3injB1 MET 174 HE3 -1.63 -0.01 -0.17 -0.04 2.10 0.24 3injB1 GLN 175 H -0.04 0.38 -0.24 -0.55 8.47 8.02 3injB1 GLN 175 HA 0.01 0.03 0.40 -0.75 4.36 4.04 3injB1 GLN 175 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 3injB1 GLN 175 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 3injB1 GLN 175 HG2 -0.01 0.01 -0.23 -0.04 2.40 2.14 3injB1 GLN 175 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 3injB1 GLN 175 HE21 -0.02 0.21 0.05 -0.04 6.97 7.17 3injB1 GLN 175 HE22 -0.04 0.00 -0.09 -0.04 7.69 7.53 3injB1 ALA 176 H 0.02 0.41 -0.36 -0.55 8.40 7.92 3injB1 ALA 176 HA 0.08 0.02 0.43 -0.75 4.34 4.12 3injB1 ALA 176 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 3injB1 TRP 177 H 0.27 0.55 -0.04 -0.55 7.97 8.20 3injB1 TRP 177 HA 0.07 -0.00 0.41 -0.75 4.62 4.34 3injB1 TRP 177 HB2 0.00 0.06 0.12 -0.04 3.23 3.38 3injB1 TRP 177 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.17 3injB1 TRP 177 HD1 0.03 -0.05 -0.08 -0.04 7.22 7.08 3injB1 TRP 177 HE1 -0.08 -0.03 -0.12 -0.04 10.20 9.92 3injB1 TRP 177 HE3 0.02 0.03 -0.08 -0.04 7.59 7.52 3injB1 TRP 177 HZ2 -0.44 -0.03 -0.14 -0.04 7.44 6.79 3injB1 TRP 177 HZ3 -0.02 0.00 -0.11 -0.04 7.13 6.97 3injB1 TRP 177 HH2 -0.76 -0.02 -0.12 -0.04 7.19 6.25 3injB1 LYS 178 H 0.15 0.30 -0.50 -0.55 8.42 7.82 3injB1 LYS 178 HA 0.06 0.12 0.55 -0.75 4.32 4.29 3injB1 LYS 178 HB2 0.04 0.07 0.06 -0.04 1.87 1.99 3injB1 LYS 178 HB3 0.05 -0.02 -0.09 -0.04 1.79 1.69 3injB1 LYS 178 HG2 0.14 0.03 -0.09 -0.04 1.46 1.50 3injB1 LYS 178 HG3 0.07 -0.08 -0.16 -0.04 1.46 1.25 3injB1 LYS 178 HD2 0.14 0.01 -0.10 -0.04 1.69 1.70 3injB1 LYS 178 HD3 0.18 0.03 -0.16 -0.04 1.68 1.69 3injB1 LYS 178 HE2 0.06 0.03 -0.20 -0.04 2.99 2.83 3injB1 LYS 178 HE3 0.11 -0.04 -0.29 -0.04 2.99 2.73 3injB1 LEU 179 H 0.00 0.53 0.04 -0.55 8.37 8.39 3injB1 LEU 179 HA -0.12 0.04 0.33 -0.75 4.35 3.84 3injB1 LEU 179 HB2 -0.02 0.00 0.08 -0.04 1.64 1.66 3injB1 LEU 179 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.42 3injB1 LEU 179 HG -0.04 0.26 0.06 -0.04 1.64 1.89 3injB1 LEU 179 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 3injB1 LEU 179 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 3injB1 GLY 180 H -0.01 0.53 -0.16 -0.55 8.43 8.25 3injB1 GLY 180 HA2 0.08 -0.02 0.27 -0.51 4.01 3.82 3injB1 GLY 180 HA3 0.04 0.07 0.21 -0.51 4.01 3.82 3injB1 PRO 181 HA -0.55 0.04 0.31 -0.51 4.44 3.73 3injB1 PRO 181 HB2 -0.38 0.16 -0.13 -0.04 2.28 1.89 3injB1 PRO 181 HB3 -0.83 -0.08 -0.11 -0.04 2.02 0.96 3injB1 PRO 181 HG2 -0.54 0.09 0.03 -0.04 2.03 1.57 3injB1 PRO 181 HG3 -0.27 0.07 0.10 -0.04 2.03 1.89 3injB1 PRO 181 HD2 -0.27 -0.03 -0.59 -0.04 3.68 2.75 3injB1 PRO 181 HD3 -0.75 0.02 0.01 -0.04 3.65 2.89 3injB1 ALA 182 H -0.56 0.37 -0.28 -0.55 8.40 7.37 3injB1 ALA 182 HA -0.65 0.05 0.37 -0.75 4.34 3.35 3injB1 ALA 182 HB3 -0.38 0.00 0.00 -0.04 1.41 1.00 3injB1 LEU 183 H -0.07 0.66 -0.07 -0.55 8.37 8.34 3injB1 LEU 183 HA 0.41 0.14 0.36 -0.75 4.35 4.50 3injB1 LEU 183 HB2 0.15 0.06 0.02 -0.04 1.64 1.83 3injB1 LEU 183 HB3 0.46 -0.05 0.02 -0.04 1.64 2.02 3injB1 LEU 183 HG -0.09 0.05 0.05 -0.04 1.64 1.61 3injB1 LEU 183 HD13 -0.40 -0.04 -0.09 -0.04 0.93 0.36 3injB1 LEU 183 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.57 3injB1 ALA 184 H 0.04 0.41 -0.31 -0.55 8.40 8.00 3injB1 ALA 184 HA 0.16 -0.05 0.41 -0.75 4.34 4.10 3injB1 ALA 184 HB3 0.14 -0.00 -0.00 -0.04 1.41 1.51 3injB1 THR 185 H 0.04 0.35 -0.41 -0.55 8.28 7.72 3injB1 THR 185 HA 0.07 0.17 0.74 -0.75 4.39 4.62 3injB1 THR 185 HB 0.10 0.01 0.11 -0.04 4.32 4.51 3injB1 THR 185 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 3injB1 GLY 186 H 0.17 0.27 -0.38 -0.55 8.43 7.94 3injB1 GLY 186 HA2 -0.12 0.02 0.32 -0.51 4.01 3.73 3injB1 GLY 186 HA3 -0.07 0.06 0.41 -0.51 4.01 3.90 3injB1 ASN 187 H 0.27 0.34 -0.08 -0.55 8.53 8.51 3injB1 ASN 187 HA 0.30 0.08 0.67 -0.75 4.76 5.05 3injB1 ASN 187 HB2 0.10 -0.03 0.00 -0.04 2.88 2.91 3injB1 ASN 187 HB3 0.08 0.08 0.19 -0.04 2.79 3.09 3injB1 ASN 187 HD21 0.20 0.46 0.24 -0.04 7.03 7.89 3injB1 ASN 187 HD22 0.10 0.17 0.15 -0.04 7.74 8.12 3injB1 VAL 188 H -0.00 0.46 0.30 -0.55 8.24 8.45 3injB1 VAL 188 HA -0.07 0.26 0.86 -0.75 4.13 4.42 3injB1 VAL 188 HB -0.05 0.08 0.15 -0.04 2.12 2.27 3injB1 VAL 188 HG13 0.20 0.00 -0.25 -0.04 0.97 0.88 3injB1 VAL 188 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 3injB1 VAL 189 H -0.10 0.69 0.32 -0.55 8.24 8.60 3injB1 VAL 189 HA -0.03 0.30 1.37 -0.75 4.13 5.01 3injB1 VAL 189 HB -0.02 0.08 -0.00 -0.04 2.12 2.14 3injB1 VAL 189 HG13 -0.08 0.04 -0.21 -0.04 0.97 0.67 3injB1 VAL 189 HG23 -0.06 -0.07 -0.21 -0.04 0.95 0.57 3injB1 VAL 190 H -0.02 0.80 0.32 -0.55 8.24 8.78 3injB1 VAL 190 HA -0.03 0.17 0.89 -0.75 4.13 4.41 3injB1 VAL 190 HB -0.04 0.01 0.10 -0.04 2.12 2.15 3injB1 VAL 190 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 3injB1 VAL 190 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 3injB1 MET 191 H 0.00 0.83 0.37 -0.55 8.47 9.13 3injB1 MET 191 HA 0.02 0.28 1.06 -0.75 4.52 5.13 3injB1 MET 191 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.04 3injB1 MET 191 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 3injB1 MET 191 HG2 0.03 -0.15 -0.44 -0.04 2.63 2.02 3injB1 MET 191 HG3 0.02 0.19 -0.07 -0.04 2.56 2.66 3injB1 MET 191 HE3 -0.00 0.03 -0.09 -0.04 2.10 2.00 3injB1 LYS 192 H 0.05 0.84 0.42 -0.55 8.42 9.17 3injB1 LYS 192 HA 0.06 0.26 0.88 -0.75 4.32 4.77 3injB1 LYS 192 HB2 0.06 0.03 -0.02 -0.04 1.87 1.90 3injB1 LYS 192 HB3 0.08 -0.11 0.08 -0.04 1.79 1.80 3injB1 LYS 192 HG2 0.05 0.17 -0.07 -0.04 1.46 1.57 3injB1 LYS 192 HG3 0.06 -0.17 -0.29 -0.04 1.46 1.02 3injB1 LYS 192 HD2 0.06 0.15 -0.08 -0.04 1.69 1.78 3injB1 LYS 192 HD3 0.03 -0.09 -0.24 -0.04 1.68 1.34 3injB1 LYS 192 HE2 0.08 -0.17 -0.26 -0.04 2.99 2.60 3injB1 LYS 192 HE3 0.09 -0.02 -0.30 -0.04 2.99 2.73 3injB1 VAL 193 H 0.08 0.18 0.02 -0.55 8.24 7.96 3injB1 VAL 193 HA 0.06 0.20 0.87 -0.75 4.13 4.50 3injB1 VAL 193 HB 0.09 0.04 0.04 -0.04 2.12 2.24 3injB1 VAL 193 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 3injB1 VAL 193 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 3injB1 ALA 194 H 0.10 0.23 0.03 -0.55 8.40 8.21 3injB1 ALA 194 HA 0.13 0.07 0.40 -0.75 4.34 4.19 3injB1 ALA 194 HB3 0.25 0.02 0.00 -0.04 1.41 1.64 3injB1 GLU 195 H 0.09 0.12 0.24 -0.55 8.60 8.51 3injB1 GLU 195 HA 0.08 0.00 0.46 -0.75 4.29 4.07 3injB1 GLU 195 HB2 -0.10 0.00 0.07 -0.04 2.09 2.02 3injB1 GLU 195 HB3 -0.23 0.00 0.09 -0.04 1.99 1.80 3injB1 GLU 195 HG2 0.04 0.00 0.12 -0.04 2.34 2.46 3injB1 GLU 195 HG3 0.03 0.00 0.04 -0.04 2.34 2.36 3injB1 GLN 196 H 0.09 -0.02 -0.25 -0.55 8.47 7.75 3injB1 GLN 196 HA 0.01 0.15 0.60 -0.75 4.36 4.37 3injB1 GLN 196 HB2 -0.08 -0.10 0.06 -0.04 2.15 1.99 3injB1 GLN 196 HB3 -0.21 0.22 0.12 -0.04 2.02 2.11 3injB1 GLN 196 HG2 -0.54 0.02 0.01 -0.04 2.40 1.84 3injB1 GLN 196 HG3 -0.18 0.03 0.03 -0.04 2.39 2.23 3injB1 GLN 196 HE21 -0.07 -0.02 0.04 -0.04 6.97 6.89 3injB1 GLN 196 HE22 -0.34 -0.01 0.02 -0.04 7.69 7.33 3injB1 THR 197 H 0.14 0.17 -0.47 -0.55 8.28 7.58 3injB1 THR 197 HA 0.08 0.21 0.74 -0.75 4.39 4.66 3injB1 THR 197 HB 0.08 -0.09 0.15 -0.04 4.32 4.42 3injB1 THR 197 HG23 0.10 0.07 -0.24 -0.04 1.22 1.11 3injB1 PRO 198 HA 0.13 0.07 0.46 -0.51 4.44 4.58 3injB1 PRO 198 HB2 0.16 0.01 -0.06 -0.04 2.28 2.36 3injB1 PRO 198 HB3 0.25 0.04 -0.01 -0.04 2.02 2.26 3injB1 PRO 198 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 3injB1 PRO 198 HG3 0.27 0.08 0.00 -0.04 2.03 2.35 3injB1 PRO 198 HD2 0.13 0.18 -0.12 -0.04 3.68 3.83 3injB1 PRO 198 HD3 0.21 0.10 -0.22 -0.04 3.65 3.70 3injB1 LEU 199 H 0.07 0.18 -0.19 -0.55 8.37 7.88 3injB1 LEU 199 HA 0.07 0.13 0.13 -0.75 4.35 3.91 3injB1 LEU 199 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 3injB1 LEU 199 HB3 0.02 0.03 -0.00 -0.04 1.64 1.65 3injB1 LEU 199 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 3injB1 LEU 199 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.86 3injB1 LEU 199 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3injB1 THR 200 H 0.05 0.17 -0.13 -0.55 8.28 7.82 3injB1 THR 200 HA 0.09 0.10 0.36 -0.75 4.39 4.18 3injB1 THR 200 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 3injB1 THR 200 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.09 3injB1 ALA 201 H 0.08 0.21 -0.28 -0.55 8.40 7.87 3injB1 ALA 201 HA 0.06 0.08 0.45 -0.75 4.34 4.18 3injB1 ALA 201 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 3injB1 LEU 202 H 0.13 0.37 -0.20 -0.55 8.37 8.13 3injB1 LEU 202 HA 0.27 0.05 0.45 -0.75 4.35 4.36 3injB1 LEU 202 HB2 0.14 0.14 0.09 -0.04 1.64 1.97 3injB1 LEU 202 HB3 0.13 -0.04 -0.16 -0.04 1.64 1.53 3injB1 LEU 202 HG 0.38 -0.11 -0.11 -0.04 1.64 1.76 3injB1 LEU 202 HD13 0.27 0.02 -0.03 -0.04 0.93 1.15 3injB1 LEU 202 HD23 0.11 0.03 -0.18 -0.04 0.89 0.81 3injB1 TYR 203 H 0.26 0.46 -0.13 -0.55 8.29 8.32 3injB1 TYR 203 HA 0.16 0.02 0.44 -0.75 4.56 4.43 3injB1 TYR 203 HB2 0.18 -0.01 0.11 -0.04 3.06 3.30 3injB1 TYR 203 HB3 0.14 0.09 0.12 -0.04 2.98 3.30 3injB1 TYR 203 HD2 0.25 -0.03 -0.14 -0.04 7.15 7.18 3injB1 TYR 203 HE2 0.01 0.03 -0.07 -0.04 6.85 6.79 3injB1 VAL 204 H 0.20 0.49 -0.16 -0.55 8.24 8.22 3injB1 VAL 204 HA 0.09 0.02 0.35 -0.75 4.13 3.83 3injB1 VAL 204 HB 0.04 0.09 0.11 -0.04 2.12 2.32 3injB1 VAL 204 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 3injB1 VAL 204 HG23 0.12 0.02 0.01 -0.04 0.95 1.06 3injB1 ALA 205 H -0.04 0.36 -0.56 -0.55 8.40 7.61 3injB1 ALA 205 HA -0.51 0.03 0.41 -0.75 4.34 3.50 3injB1 ALA 205 HB3 -0.96 0.07 0.07 -0.04 1.41 0.54 3injB1 ASN 206 H 0.05 0.38 -0.18 -0.55 8.53 8.24 3injB1 ASN 206 HA 0.21 0.02 0.41 -0.75 4.76 4.64 3injB1 ASN 206 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 3injB1 ASN 206 HB3 -0.25 0.02 -0.03 -0.04 2.79 2.49 3injB1 ASN 206 HD21 0.06 0.00 -0.02 -0.04 7.03 7.02 3injB1 ASN 206 HD22 -0.13 -0.00 -0.05 -0.04 7.74 7.52 3injB1 LEU 207 H -0.13 0.32 -0.32 -0.55 8.37 7.69 3injB1 LEU 207 HA -0.02 0.03 0.50 -0.75 4.35 4.11 3injB1 LEU 207 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 3injB1 LEU 207 HB3 0.05 -0.02 0.00 -0.04 1.64 1.63 3injB1 LEU 207 HG -0.17 0.06 -0.08 -0.04 1.64 1.41 3injB1 LEU 207 HD13 0.23 -0.02 -0.21 -0.04 0.93 0.88 3injB1 LEU 207 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3injB1 ILE 208 H -0.10 0.50 -0.17 -0.55 8.25 7.94 3injB1 ILE 208 HA 0.13 0.03 0.52 -0.75 4.18 4.10 3injB1 ILE 208 HB -0.23 0.16 0.18 -0.04 1.89 1.96 3injB1 ILE 208 HG12 -0.35 -0.02 -0.03 -0.04 1.49 1.06 3injB1 ILE 208 HG13 -0.13 0.08 -0.02 -0.04 1.21 1.10 3injB1 ILE 208 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 3injB1 ILE 208 HD13 -0.27 -0.04 -0.12 -0.04 0.88 0.41 3injB1 LYS 209 H 0.05 0.45 -0.16 -0.55 8.42 8.21 3injB1 LYS 209 HA 0.15 0.09 0.50 -0.75 4.32 4.30 3injB1 LYS 209 HB2 0.29 -0.06 0.11 -0.04 1.87 2.18 3injB1 LYS 209 HB3 0.14 0.20 0.20 -0.04 1.79 2.29 3injB1 LYS 209 HG2 0.09 -0.01 -0.22 -0.04 1.46 1.28 3injB1 LYS 209 HG3 0.08 -0.00 0.05 -0.04 1.46 1.55 3injB1 LYS 209 HD2 0.16 -0.02 0.03 -0.04 1.69 1.82 3injB1 LYS 209 HD3 0.15 -0.05 0.02 -0.04 1.68 1.75 3injB1 LYS 209 HE2 0.06 -0.07 0.02 -0.04 2.99 2.95 3injB1 LYS 209 HE3 0.01 0.06 0.10 -0.04 2.99 3.11 3injB1 GLU 210 H 0.07 0.44 -0.09 -0.55 8.60 8.47 3injB1 GLU 210 HA 0.05 0.01 0.32 -0.75 4.29 3.92 3injB1 GLU 210 HB2 0.02 0.06 0.14 -0.04 2.09 2.28 3injB1 GLU 210 HB3 0.04 0.06 0.09 -0.04 1.99 2.13 3injB1 GLU 210 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3injB1 GLU 210 HG3 0.02 -0.04 0.04 -0.04 2.34 2.33 3injB1 ALA 211 H 0.12 0.39 -0.45 -0.55 8.40 7.91 3injB1 ALA 211 HA 0.04 -0.01 0.34 -0.75 4.34 3.97 3injB1 ALA 211 HB3 0.18 0.00 0.04 -0.04 1.41 1.59 3injB1 GLY 212 H 0.10 0.36 -0.36 -0.55 8.43 7.98 3injB1 GLY 212 HA2 0.05 0.04 0.21 -0.51 4.01 3.79 3injB1 GLY 212 HA3 -0.00 0.08 0.69 -0.51 4.01 4.27 3injB1 PHE 213 H 0.24 0.26 0.04 -0.55 8.34 8.33 3injB1 PHE 213 HA 0.04 0.09 0.54 -0.75 4.62 4.53 3injB1 PHE 213 HB2 -0.07 -0.01 0.04 -0.04 3.15 3.07 3injB1 PHE 213 HB3 -0.25 0.02 -0.02 -0.04 3.06 2.76 3injB1 PHE 213 HD2 -0.25 0.14 0.04 -0.04 7.28 7.17 3injB1 PHE 213 HE2 0.12 0.02 -0.06 -0.04 7.38 7.41 3injB1 PHE 213 HZ 0.07 -0.04 -0.33 -0.04 7.32 6.98 3injB1 PRO 214 HA 0.06 0.11 0.39 -0.51 4.44 4.48 3injB1 PRO 214 HB2 0.08 0.02 -0.01 -0.04 2.28 2.33 3injB1 PRO 214 HB3 0.11 0.01 0.12 -0.04 2.02 2.22 3injB1 PRO 214 HG2 0.42 -0.02 -0.02 -0.04 2.03 2.36 3injB1 PRO 214 HG3 0.20 0.06 0.05 -0.04 2.03 2.30 3injB1 PRO 214 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 3injB1 PRO 214 HD3 0.23 0.20 0.25 -0.04 3.65 4.29 3injB1 PRO 215 HA -0.07 -0.05 0.33 -0.51 4.44 4.14 3injB1 PRO 215 HB2 -0.06 -0.01 -0.04 -0.04 2.28 2.13 3injB1 PRO 215 HB3 -0.06 0.15 -0.04 -0.04 2.02 2.01 3injB1 PRO 215 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 3injB1 PRO 215 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 3injB1 PRO 215 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 3injB1 PRO 215 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 3injB1 GLY 216 H -0.12 -0.01 0.14 -0.55 8.43 7.90 3injB1 GLY 216 HA2 -0.09 -0.17 0.20 -0.51 4.01 3.44 3injB1 GLY 216 HA3 -0.05 0.33 0.48 -0.51 4.01 4.25 3injB1 VAL 217 H -0.16 0.38 -0.33 -0.55 8.24 7.58 3injB1 VAL 217 HA -0.31 0.13 0.49 -0.75 4.13 3.69 3injB1 VAL 217 HB -0.43 0.04 0.03 -0.04 2.12 1.71 3injB1 VAL 217 HG13 -1.21 0.03 -0.05 -0.04 0.97 -0.30 3injB1 VAL 217 HG23 -0.73 0.02 -0.07 -0.04 0.95 0.13 3injB1 VAL 218 H -0.13 0.09 -0.07 -0.55 8.24 7.58 3injB1 VAL 218 HA -0.13 0.23 0.88 -0.75 4.13 4.35 3injB1 VAL 218 HB -0.16 -0.05 0.04 -0.04 2.12 1.91 3injB1 VAL 218 HG13 -0.14 -0.02 -0.22 -0.04 0.97 0.56 3injB1 VAL 218 HG23 -0.38 0.01 -0.18 -0.04 0.95 0.37 3injB1 ASN 219 H -0.04 0.67 0.21 -0.55 8.53 8.83 3injB1 ASN 219 HA 0.12 0.17 0.98 -0.75 4.76 5.28 3injB1 ASN 219 HB2 -0.04 0.02 0.22 -0.04 2.88 3.05 3injB1 ASN 219 HB3 -0.04 -0.03 0.17 -0.04 2.79 2.85 3injB1 ASN 219 HD21 -0.07 0.37 -0.10 -0.04 7.03 7.18 3injB1 ASN 219 HD22 -0.06 0.27 -0.06 -0.04 7.74 7.84 3injB1 ILE 220 H 0.15 0.56 0.36 -0.55 8.25 8.78 3injB1 ILE 220 HA 0.04 0.27 1.16 -0.75 4.18 4.90 3injB1 ILE 220 HB 0.08 -0.06 0.13 -0.04 1.89 2.00 3injB1 ILE 220 HG12 -0.02 0.08 -0.44 -0.04 1.49 1.07 3injB1 ILE 220 HG13 -0.11 0.01 -0.21 -0.04 1.21 0.87 3injB1 ILE 220 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.77 3injB1 ILE 220 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.62 3injB1 VAL 221 H 0.06 0.84 0.28 -0.55 8.24 8.87 3injB1 VAL 221 HA 0.09 0.13 1.00 -0.75 4.13 4.60 3injB1 VAL 221 HB 0.04 0.02 0.07 -0.04 2.12 2.20 3injB1 VAL 221 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 3injB1 VAL 221 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 3injB1 PRO 222 HA 0.12 0.07 0.59 -0.51 4.44 4.71 3injB1 PRO 222 HB2 0.37 0.07 -0.02 -0.04 2.28 2.67 3injB1 PRO 222 HB3 0.22 -0.01 0.05 -0.04 2.02 2.24 3injB1 PRO 222 HG2 0.18 0.09 -0.03 -0.04 2.03 2.22 3injB1 PRO 222 HG3 0.19 0.12 -0.10 -0.04 2.03 2.19 3injB1 PRO 222 HD2 0.16 0.07 0.21 -0.04 3.68 4.08 3injB1 PRO 222 HD3 0.18 0.13 -0.07 -0.04 3.65 3.85 3injB1 GLY 223 H -0.03 0.29 0.21 -0.55 8.43 8.36 3injB1 GLY 223 HA2 -0.54 0.01 0.31 -0.51 4.01 3.28 3injB1 GLY 223 HA3 -0.19 0.21 0.81 -0.51 4.01 4.32 3injB1 PHE 224 H -0.43 0.17 0.20 -0.55 8.34 7.73 3injB1 PHE 224 HA -0.11 0.19 0.89 -0.75 4.62 4.83 3injB1 PHE 224 HB2 -0.05 -0.05 0.05 -0.04 3.15 3.06 3injB1 PHE 224 HB3 -0.06 -0.02 0.18 -0.04 3.06 3.12 3injB1 PHE 224 HD2 -0.17 0.00 -0.04 -0.04 7.28 7.03 3injB1 PHE 224 HE2 -0.23 0.06 -0.02 -0.04 7.38 7.14 3injB1 PHE 224 HZ -0.01 0.07 -0.00 -0.04 7.32 7.34 3injB1 GLY 225 H 0.15 0.19 0.19 -0.55 8.43 8.41 3injB1 GLY 225 HA2 0.10 0.06 0.46 -0.51 4.01 4.12 3injB1 GLY 225 HA3 0.10 0.13 0.32 -0.51 4.01 4.05 3injB1 PRO 226 HA 0.03 0.14 0.34 -0.51 4.44 4.44 3injB1 PRO 226 HB2 0.05 0.03 -0.05 -0.04 2.28 2.27 3injB1 PRO 226 HB3 0.02 0.11 0.10 -0.04 2.02 2.20 3injB1 PRO 226 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 3injB1 PRO 226 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3injB1 PRO 226 HD2 0.11 0.02 0.09 -0.04 3.68 3.87 3injB1 PRO 226 HD3 0.06 0.06 0.23 -0.04 3.65 3.95 3injB1 THR 227 H 0.10 -0.07 -1.11 -0.55 8.28 6.65 3injB1 THR 227 HA 0.05 0.27 0.88 -0.75 4.39 4.83 3injB1 THR 227 HB 0.05 -0.05 0.07 -0.04 4.32 4.34 3injB1 THR 227 HG23 0.12 0.01 -0.14 -0.04 1.22 1.17 3injB1 ALA 228 H 0.03 0.25 0.11 -0.55 8.40 8.25 3injB1 ALA 228 HA 0.03 -0.03 0.16 -0.75 4.34 3.74 3injB1 ALA 228 HB3 0.01 0.08 -0.09 -0.04 1.41 1.37 3injB1 GLY 229 H 0.06 0.24 0.03 -0.55 8.43 8.22 3injB1 GLY 229 HA2 0.07 0.08 0.31 -0.51 4.01 3.96 3injB1 GLY 229 HA3 0.08 -0.01 0.27 -0.51 4.01 3.85 3injB1 ALA 230 H 0.04 0.49 -0.25 -0.55 8.40 8.14 3injB1 ALA 230 HA 0.00 0.03 0.34 -0.75 4.34 3.96 3injB1 ALA 230 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 3injB1 ALA 231 H 0.04 0.47 -0.35 -0.55 8.40 8.01 3injB1 ALA 231 HA 0.04 0.03 0.35 -0.75 4.34 4.00 3injB1 ALA 231 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3injB1 ILE 232 H 0.05 0.35 -0.39 -0.55 8.25 7.71 3injB1 ILE 232 HA 0.06 0.04 0.47 -0.75 4.18 4.00 3injB1 ILE 232 HB 0.05 0.09 0.09 -0.04 1.89 2.08 3injB1 ILE 232 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.32 3injB1 ILE 232 HG13 0.04 0.28 -0.00 -0.04 1.21 1.48 3injB1 ILE 232 HG23 0.03 0.00 -0.11 -0.04 0.93 0.80 3injB1 ILE 232 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 3injB1 ALA 233 H 0.03 0.37 -0.04 -0.55 8.40 8.22 3injB1 ALA 233 HA 0.02 0.07 0.27 -0.75 4.34 3.94 3injB1 ALA 233 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 3injB1 SER 234 H 0.03 0.24 -0.53 -0.55 8.46 7.66 3injB1 SER 234 HA 0.00 0.28 0.60 -0.75 4.49 4.61 3injB1 SER 234 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 3injB1 SER 234 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 3injB1 HIS 235 H 0.12 0.30 -0.40 -0.55 8.41 7.89 3injB1 HIS 235 HA -0.00 -0.05 0.37 -0.75 4.63 4.20 3injB1 HIS 235 HB2 -0.00 0.29 0.22 -0.04 3.26 3.74 3injB1 HIS 235 HB3 -0.00 -0.00 0.08 -0.04 3.20 3.23 3injB1 HIS 235 HD2 -0.00 -0.01 -0.10 -0.04 6.97 6.81 3injB1 HIS 235 HE1 -0.00 0.07 -0.06 -0.04 7.75 7.71 3injB1 GLU 236 H -0.35 0.07 0.18 -0.55 8.60 7.95 3injB1 GLU 236 HA 0.01 0.19 0.34 -0.75 4.29 4.08 3injB1 GLU 236 HB2 -0.09 -0.08 0.08 -0.04 2.09 1.95 3injB1 GLU 236 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 3injB1 GLU 236 HG2 -0.10 0.03 0.07 -0.04 2.34 2.31 3injB1 GLU 236 HG3 -0.07 -0.06 0.03 -0.04 2.34 2.21 3injB1 ASP 237 H 0.74 -0.03 -0.37 -0.55 8.40 8.19 3injB1 ASP 237 HA 0.08 0.31 0.90 -0.75 4.63 5.17 3injB1 ASP 237 HB2 0.18 -0.07 -0.11 -0.04 2.71 2.67 3injB1 ASP 237 HB3 0.12 -0.05 -0.03 -0.04 2.70 2.71 3injB1 VAL 238 H 0.13 0.30 -0.27 -0.55 8.24 7.86 3injB1 VAL 238 HA -0.05 0.09 0.82 -0.75 4.13 4.25 3injB1 VAL 238 HB 0.05 0.18 0.10 -0.04 2.12 2.41 3injB1 VAL 238 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 3injB1 VAL 238 HG23 -0.12 -0.06 -0.07 -0.04 0.95 0.66 3injB1 ASP 239 H -0.05 0.40 0.24 -0.55 8.40 8.45 3injB1 ASP 239 HA -0.01 0.12 0.45 -0.75 4.63 4.44 3injB1 ASP 239 HB2 -0.08 -0.02 -0.10 -0.04 2.71 2.47 3injB1 ASP 239 HB3 -0.04 0.07 0.03 -0.04 2.70 2.73 3injB1 LYS 240 H -0.03 0.25 0.04 -0.55 8.42 8.13 3injB1 LYS 240 HA -0.04 0.27 0.86 -0.75 4.32 4.66 3injB1 LYS 240 HB2 -0.06 0.04 -0.40 -0.04 1.87 1.40 3injB1 LYS 240 HB3 -0.03 -0.11 -0.11 -0.04 1.79 1.50 3injB1 LYS 240 HG2 -0.12 0.07 -0.08 -0.04 1.46 1.29 3injB1 LYS 240 HG3 -0.20 0.19 -0.07 -0.04 1.46 1.35 3injB1 LYS 240 HD2 -0.14 -0.08 -0.25 -0.04 1.69 1.18 3injB1 LYS 240 HD3 -0.08 -0.07 -0.60 -0.04 1.68 0.90 3injB1 LYS 240 HE2 -0.70 0.22 -0.20 -0.04 2.99 2.26 3injB1 LYS 240 HE3 -0.52 -0.11 -0.25 -0.04 2.99 2.08 3injB1 VAL 241 H -0.02 0.74 0.28 -0.55 8.24 8.69 3injB1 VAL 241 HA 0.03 0.30 0.99 -0.75 4.13 4.70 3injB1 VAL 241 HB 0.02 0.05 -0.11 -0.04 2.12 2.04 3injB1 VAL 241 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 3injB1 VAL 241 HG23 0.07 -0.05 -0.18 -0.04 0.95 0.75 3injB1 ALA 242 H 0.08 0.67 0.31 -0.55 8.40 8.91 3injB1 ALA 242 HA 0.07 0.26 0.97 -0.75 4.34 4.89 3injB1 ALA 242 HB3 0.10 -0.00 0.01 -0.04 1.41 1.47 3injB1 PHE 243 H 0.19 0.63 0.27 -0.55 8.34 8.89 3injB1 PHE 243 HA 0.04 0.21 1.11 -0.75 4.62 5.23 3injB1 PHE 243 HB2 0.02 0.00 -0.13 -0.04 3.15 3.01 3injB1 PHE 243 HB3 0.02 0.06 0.08 -0.04 3.06 3.17 3injB1 PHE 243 HD2 0.02 0.00 -0.17 -0.04 7.28 7.10 3injB1 PHE 243 HE2 0.02 0.01 -0.27 -0.04 7.38 7.10 3injB1 PHE 243 HZ 0.01 -0.21 -0.18 -0.04 7.32 6.90 3injB1 THR 244 H -0.43 0.61 0.28 -0.55 8.28 8.18 3injB1 THR 244 HA -0.24 0.36 1.11 -0.75 4.39 4.86 3injB1 THR 244 HB -0.17 -0.05 0.22 -0.04 4.32 4.28 3injB1 THR 244 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 3injB1 GLY 245 H -0.24 0.77 0.31 -0.55 8.43 8.72 3injB1 GLY 245 HA2 -0.26 -0.04 0.33 -0.51 4.01 3.53 3injB1 GLY 245 HA3 -0.33 -0.00 0.40 -0.51 4.01 3.56 3injB1 SER 246 H 0.10 0.08 0.12 -0.55 8.46 8.22 3injB1 SER 246 HA -0.00 0.12 0.41 -0.75 4.49 4.26 3injB1 SER 246 HB2 0.05 0.00 0.16 -0.04 3.95 4.11 3injB1 SER 246 HB3 0.02 0.10 0.15 -0.04 3.93 4.16 3injB1 THR 247 H 0.12 0.17 0.27 -0.55 8.28 8.29 3injB1 THR 247 HA 0.12 0.19 0.53 -0.75 4.39 4.47 3injB1 THR 247 HB 0.12 -0.06 0.18 -0.04 4.32 4.52 3injB1 THR 247 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 3injB1 GLU 248 H 0.07 0.04 -0.12 -0.55 8.60 8.04 3injB1 GLU 248 HA 0.01 0.16 0.33 -0.75 4.29 4.04 3injB1 GLU 248 HB2 0.03 0.07 0.08 -0.04 2.09 2.24 3injB1 GLU 248 HB3 0.04 -0.09 0.07 -0.04 1.99 1.97 3injB1 GLU 248 HG2 0.01 -0.02 -0.38 -0.04 2.34 1.91 3injB1 GLU 248 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 3injB1 ILE 249 H 0.07 0.08 -0.33 -0.55 8.25 7.52 3injB1 ILE 249 HA -0.08 0.12 0.58 -0.75 4.18 4.04 3injB1 ILE 249 HB 0.20 0.05 -0.02 -0.04 1.89 2.09 3injB1 ILE 249 HG12 0.09 -0.08 -0.01 -0.04 1.49 1.44 3injB1 ILE 249 HG13 0.11 -0.00 -0.01 -0.04 1.21 1.26 3injB1 ILE 249 HG23 -0.28 0.01 -0.12 -0.04 0.93 0.50 3injB1 ILE 249 HD13 0.00 0.02 -0.13 -0.04 0.88 0.74 3injB1 GLY 250 H 0.04 0.41 -0.24 -0.55 8.43 8.10 3injB1 GLY 250 HA2 -0.36 0.03 0.33 -0.51 4.01 3.50 3injB1 GLY 250 HA3 0.03 0.12 0.19 -0.51 4.01 3.85 3injB1 ARG 251 H -0.05 0.23 -0.61 -0.55 8.46 7.47 3injB1 ARG 251 HA -0.05 0.10 0.52 -0.75 4.34 4.16 3injB1 ARG 251 HB2 -0.04 0.21 0.12 -0.04 1.90 2.15 3injB1 ARG 251 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.67 3injB1 ARG 251 HG2 -0.03 0.00 0.01 -0.04 1.67 1.61 3injB1 ARG 251 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.63 3injB1 ARG 251 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 3injB1 ARG 251 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.07 3injB1 VAL 252 H -0.10 0.18 -0.14 -0.55 8.24 7.63 3injB1 VAL 252 HA -0.07 0.04 0.37 -0.75 4.13 3.72 3injB1 VAL 252 HB -0.14 0.08 0.10 -0.04 2.12 2.12 3injB1 VAL 252 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 3injB1 VAL 252 HG23 -0.06 0.02 0.10 -0.04 0.95 0.97 3injB1 ILE 253 H -0.25 0.46 -0.22 -0.55 8.25 7.70 3injB1 ILE 253 HA -0.13 0.01 0.28 -0.75 4.18 3.59 3injB1 ILE 253 HB -0.26 0.08 0.03 -0.04 1.89 1.70 3injB1 ILE 253 HG12 -0.64 0.10 -0.08 -0.04 1.49 0.83 3injB1 ILE 253 HG13 -1.02 -0.04 -0.14 -0.04 1.21 -0.03 3injB1 ILE 253 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.62 3injB1 ILE 253 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.53 3injB1 GLN 254 H -0.09 0.40 -0.23 -0.55 8.47 8.01 3injB1 GLN 254 HA -0.04 0.10 0.34 -0.75 4.36 4.01 3injB1 GLN 254 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 3injB1 GLN 254 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 3injB1 GLN 254 HG2 -0.03 -0.02 -0.09 -0.04 2.40 2.22 3injB1 GLN 254 HG3 -0.03 0.03 0.02 -0.04 2.39 2.38 3injB1 GLN 254 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 3injB1 GLN 254 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 3injB1 VAL 255 H -0.05 0.42 -0.20 -0.55 8.24 7.87 3injB1 VAL 255 HA -0.03 0.05 0.51 -0.75 4.13 3.91 3injB1 VAL 255 HB -0.04 0.09 0.12 -0.04 2.12 2.25 3injB1 VAL 255 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 3injB1 VAL 255 HG23 -0.03 0.02 0.03 -0.04 0.95 0.92 3injB1 ALA 256 H -0.05 0.53 -0.15 -0.55 8.40 8.19 3injB1 ALA 256 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 3injB1 ALA 256 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.31 3injB1 ALA 257 H -0.03 0.30 -0.42 -0.55 8.40 7.71 3injB1 ALA 257 HA -0.01 0.16 0.64 -0.75 4.34 4.37 3injB1 ALA 257 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 3injB1 GLY 258 H -0.02 0.37 -0.15 -0.55 8.43 8.08 3injB1 GLY 258 HA2 -0.02 0.05 0.56 -0.51 4.01 4.10 3injB1 GLY 258 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 3injB1 SER 259 H -0.02 0.56 -0.05 -0.55 8.46 8.41 3injB1 SER 259 HA -0.02 0.01 0.41 -0.75 4.49 4.14 3injB1 SER 259 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 3injB1 SER 259 HB3 -0.02 -0.08 0.05 -0.04 3.93 3.84 3injB1 SER 260 H -0.01 0.16 -0.56 -0.55 8.46 7.50 3injB1 SER 260 HA -0.02 0.08 0.65 -0.75 4.49 4.45 3injB1 SER 260 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.88 3injB1 SER 260 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 3injB1 ASN 261 H -0.00 0.18 0.09 -0.55 8.53 8.26 3injB1 ASN 261 HA -0.00 0.22 0.94 -0.75 4.76 5.16 3injB1 ASN 261 HB2 0.01 -0.01 0.15 -0.04 2.88 2.98 3injB1 ASN 261 HB3 0.01 -0.07 -0.01 -0.04 2.79 2.68 3injB1 ASN 261 HD21 0.02 0.43 -0.13 -0.04 7.03 7.31 3injB1 ASN 261 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 3injB1 LEU 262 H -0.01 0.30 -0.07 -0.55 8.37 8.04 3injB1 LEU 262 HA -0.01 0.10 0.32 -0.75 4.35 4.01 3injB1 LEU 262 HB2 -0.01 0.18 0.07 -0.04 1.64 1.84 3injB1 LEU 262 HB3 -0.01 -0.08 0.18 -0.04 1.64 1.68 3injB1 LEU 262 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 3injB1 LEU 262 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3injB1 LEU 262 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 3injB1 LYS 263 H -0.01 -0.01 -0.09 -0.55 8.42 7.76 3injB1 LYS 263 HA -0.01 0.18 0.54 -0.75 4.32 4.27 3injB1 LYS 263 HB2 -0.01 -0.04 -0.36 -0.04 1.87 1.41 3injB1 LYS 263 HB3 0.00 0.25 -0.05 -0.04 1.79 1.95 3injB1 LYS 263 HG2 -0.00 -0.08 0.10 -0.04 1.46 1.44 3injB1 LYS 263 HG3 -0.01 -0.09 -0.11 -0.04 1.46 1.21 3injB1 LYS 263 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 3injB1 LYS 263 HD3 0.01 -0.12 -0.25 -0.04 1.68 1.27 3injB1 LYS 263 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.88 3injB1 LYS 263 HE3 0.02 0.32 -0.07 -0.04 2.99 3.23 3injB1 ARG 264 H -0.03 0.44 0.33 -0.55 8.46 8.65 3injB1 ARG 264 HA -0.03 0.03 0.56 -0.75 4.34 4.14 3injB1 ARG 264 HB2 -0.07 0.00 0.17 -0.04 1.90 1.97 3injB1 ARG 264 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.73 3injB1 ARG 264 HG2 -0.05 -0.00 0.07 -0.04 1.67 1.65 3injB1 ARG 264 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 3injB1 ARG 264 HD2 -0.03 0.04 0.21 -0.04 3.22 3.41 3injB1 ARG 264 HD3 -0.04 0.09 0.15 -0.04 3.22 3.38 3injB1 VAL 265 H -0.04 0.17 0.20 -0.55 8.24 8.03 3injB1 VAL 265 HA -0.02 0.32 1.12 -0.75 4.13 4.79 3injB1 VAL 265 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 3injB1 VAL 265 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 3injB1 VAL 265 HG23 -0.02 0.05 -0.25 -0.04 0.95 0.69 3injB1 THR 266 H -0.01 0.62 0.40 -0.55 8.28 8.74 3injB1 THR 266 HA -0.00 0.16 0.63 -0.75 4.39 4.42 3injB1 THR 266 HB 0.00 0.09 0.11 -0.04 4.32 4.48 3injB1 THR 266 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 3injB1 LEU 267 H 0.04 0.52 0.33 -0.55 8.37 8.71 3injB1 LEU 267 HA 0.17 0.28 1.07 -0.75 4.35 5.12 3injB1 LEU 267 HB2 0.08 -0.11 0.06 -0.04 1.64 1.63 3injB1 LEU 267 HB3 0.19 -0.02 -0.03 -0.04 1.64 1.73 3injB1 LEU 267 HG 0.05 -0.02 -0.40 -0.04 1.64 1.23 3injB1 LEU 267 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 3injB1 LEU 267 HD23 0.16 0.04 -0.04 -0.04 0.89 1.00 3injB1 GLU 268 H 0.10 0.67 0.37 -0.55 8.60 9.20 3injB1 GLU 268 HA 0.10 0.19 0.94 -0.75 4.29 4.76 3injB1 GLU 268 HB2 0.10 -0.10 0.22 -0.04 2.09 2.26 3injB1 GLU 268 HB3 0.20 -0.01 0.09 -0.04 1.99 2.23 3injB1 GLU 268 HG2 0.12 0.08 -0.42 -0.04 2.34 2.08 3injB1 GLU 268 HG3 0.20 -0.04 -0.13 -0.04 2.34 2.33 3injB1 LEU 269 H 0.10 0.74 0.12 -0.55 8.37 8.78 3injB1 LEU 269 HA 0.08 0.43 0.94 -0.75 4.35 5.04 3injB1 LEU 269 HB2 0.14 0.12 0.01 -0.04 1.64 1.87 3injB1 LEU 269 HB3 0.15 -0.29 0.05 -0.04 1.64 1.50 3injB1 LEU 269 HG 0.13 -0.02 -0.48 -0.04 1.64 1.22 3injB1 LEU 269 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 3injB1 LEU 269 HD23 0.28 0.06 -0.37 -0.04 0.89 0.81 3injB1 GLY 270 H 0.16 -0.02 0.22 -0.55 8.43 8.24 3injB1 GLY 270 HA2 -0.04 0.09 0.51 -0.51 4.01 4.07 3injB1 GLY 270 HA3 -0.01 -0.09 0.46 -0.51 4.01 3.86 3injB1 GLY 271 H -0.37 0.23 0.35 -0.55 8.43 8.10 3injB1 GLY 271 HA2 -0.72 -0.02 0.54 -0.51 4.01 3.31 3injB1 GLY 271 HA3 -0.19 0.10 0.52 -0.51 4.01 3.93 3injB1 LYS 272 H -0.12 0.10 0.02 -0.55 8.42 7.86 3injB1 LYS 272 HA -0.08 0.12 0.35 -0.75 4.32 3.95 3injB1 LYS 272 HB2 -0.03 -0.00 -0.15 -0.04 1.87 1.65 3injB1 LYS 272 HB3 0.14 -0.00 0.11 -0.04 1.79 1.99 3injB1 LYS 272 HG2 0.06 0.17 -0.24 -0.04 1.46 1.42 3injB1 LYS 272 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 3injB1 LYS 272 HD2 -0.06 -0.09 -0.08 -0.04 1.69 1.42 3injB1 LYS 272 HD3 -0.03 -0.09 -0.64 -0.04 1.68 0.89 3injB1 LYS 272 HE2 -0.03 -0.15 -0.54 -0.04 2.99 2.24 3injB1 LYS 272 HE3 -0.04 0.06 -0.20 -0.04 2.99 2.77 3injB1 SER 273 H 0.05 0.21 0.01 -0.55 8.46 8.18 3injB1 SER 273 HA 0.09 0.16 0.30 -0.75 4.49 4.29 3injB1 SER 273 HB2 0.28 0.10 -0.16 -0.04 3.95 4.13 3injB1 SER 273 HB3 0.20 0.14 -0.30 -0.04 3.93 3.93 3injB1 PRO 274 HA 0.25 0.24 0.78 -0.51 4.44 5.21 3injB1 PRO 274 HB2 0.12 -0.09 0.01 -0.04 2.28 2.28 3injB1 PRO 274 HB3 0.24 0.11 0.15 -0.04 2.02 2.48 3injB1 PRO 274 HG2 0.07 -0.14 0.26 -0.04 2.03 2.18 3injB1 PRO 274 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 3injB1 PRO 274 HD2 0.07 0.28 0.38 -0.04 3.68 4.37 3injB1 PRO 274 HD3 0.10 0.29 0.22 -0.04 3.65 4.22 3injB1 ASN 275 H 0.21 0.91 0.36 -0.55 8.53 9.46 3injB1 ASN 275 HA 0.32 0.07 0.97 -0.75 4.76 5.37 3injB1 ASN 275 HB2 0.08 0.02 -0.07 -0.04 2.88 2.87 3injB1 ASN 275 HB3 0.06 -0.01 0.13 -0.04 2.79 2.92 3injB1 ASN 275 HD21 -0.09 -0.05 -0.18 -0.04 7.03 6.66 3injB1 ASN 275 HD22 -0.11 0.10 -0.04 -0.04 7.74 7.65 3injB1 ILE 276 H 0.25 0.78 0.21 -0.55 8.25 8.94 3injB1 ILE 276 HA 0.20 0.21 0.75 -0.75 4.18 4.58 3injB1 ILE 276 HB 0.10 0.04 0.26 -0.04 1.89 2.25 3injB1 ILE 276 HG12 -0.19 -0.03 -0.14 -0.04 1.49 1.09 3injB1 ILE 276 HG13 0.07 0.02 -0.21 -0.04 1.21 1.05 3injB1 ILE 276 HG23 -0.07 -0.05 -0.22 -0.04 0.93 0.56 3injB1 ILE 276 HD13 -0.14 0.00 -0.10 -0.04 0.88 0.61 3injB1 ILE 277 H 0.22 0.93 0.38 -0.55 8.25 9.24 3injB1 ILE 277 HA 0.22 0.08 1.02 -0.75 4.18 4.75 3injB1 ILE 277 HB -0.14 -0.11 0.24 -0.04 1.89 1.84 3injB1 ILE 277 HG12 -0.10 0.25 -0.07 -0.04 1.49 1.53 3injB1 ILE 277 HG13 -0.62 -0.00 -0.13 -0.04 1.21 0.41 3injB1 ILE 277 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 3injB1 ILE 277 HD13 -0.12 -0.01 -0.34 -0.04 0.88 0.38 3injB1 MET 278 H 0.22 0.52 0.27 -0.55 8.47 8.93 3injB1 MET 278 HA 0.22 0.08 0.59 -0.75 4.52 4.65 3injB1 MET 278 HB2 0.14 0.02 0.16 -0.04 2.15 2.43 3injB1 MET 278 HB3 0.12 -0.12 0.14 -0.04 2.03 2.13 3injB1 MET 278 HG2 0.18 0.15 -0.03 -0.04 2.63 2.89 3injB1 MET 278 HG3 0.12 -0.05 -0.04 -0.04 2.56 2.55 3injB1 MET 278 HE3 0.15 -0.04 -0.01 -0.04 2.10 2.16 3injB1 SER 279 H 0.04 0.15 0.19 -0.55 8.46 8.29 3injB1 SER 279 HA 0.03 0.15 0.34 -0.75 4.49 4.25 3injB1 SER 279 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 3injB1 SER 279 HB3 -0.04 -0.06 0.15 -0.04 3.93 3.94 3injB1 ASP 280 H 0.07 -0.03 -0.34 -0.55 8.40 7.56 3injB1 ASP 280 HA 0.06 0.29 0.78 -0.75 4.63 5.01 3injB1 ASP 280 HB2 0.05 0.07 0.16 -0.04 2.71 2.95 3injB1 ASP 280 HB3 0.05 0.03 0.04 -0.04 2.70 2.77 3injB1 ALA 281 H 0.12 0.38 -0.45 -0.55 8.40 7.90 3injB1 ALA 281 HA 0.19 -0.06 0.31 -0.75 4.34 4.03 3injB1 ALA 281 HB3 0.23 0.06 -0.10 -0.04 1.41 1.56 3injB1 ASP 282 H 0.25 0.13 0.03 -0.55 8.40 8.26 3injB1 ASP 282 HA 0.14 0.11 0.60 -0.75 4.63 4.73 3injB1 ASP 282 HB2 0.15 0.10 0.11 -0.04 2.71 3.03 3injB1 ASP 282 HB3 0.34 -0.01 0.16 -0.04 2.70 3.15 3injB1 MET 283 H 0.12 0.24 0.14 -0.55 8.47 8.42 3injB1 MET 283 HA 0.15 0.08 0.10 -0.75 4.52 4.09 3injB1 MET 283 HB2 0.09 0.10 0.09 -0.04 2.15 2.38 3injB1 MET 283 HB3 0.07 -0.05 0.13 -0.04 2.03 2.14 3injB1 MET 283 HG2 0.03 0.03 -0.07 -0.04 2.63 2.58 3injB1 MET 283 HG3 0.01 0.02 -0.34 -0.04 2.56 2.21 3injB1 MET 283 HE3 0.12 0.01 -0.01 -0.04 2.10 2.18 3injB1 ASP 284 H 0.10 0.10 -0.08 -0.55 8.40 7.97 3injB1 ASP 284 HA 0.01 0.12 0.32 -0.75 4.63 4.33 3injB1 ASP 284 HB2 0.11 -0.06 0.08 -0.04 2.71 2.80 3injB1 ASP 284 HB3 0.09 0.09 -0.04 -0.04 2.70 2.80 3injB1 TRP 285 H 0.33 0.05 -0.22 -0.55 7.97 7.58 3injB1 TRP 285 HA 0.05 0.09 0.38 -0.75 4.62 4.38 3injB1 TRP 285 HB2 0.08 -0.01 0.07 -0.04 3.23 3.33 3injB1 TRP 285 HB3 0.14 0.01 0.06 -0.04 3.23 3.40 3injB1 TRP 285 HD1 0.35 -0.11 -0.08 -0.04 7.22 7.35 3injB1 TRP 285 HE1 0.15 0.73 0.11 -0.04 10.20 11.14 3injB1 TRP 285 HE3 0.04 -0.04 0.00 -0.04 7.59 7.55 3injB1 TRP 285 HZ2 0.05 0.06 0.06 -0.04 7.44 7.57 3injB1 TRP 285 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.09 3injB1 TRP 285 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.15 3injB1 ALA 286 H 0.19 0.60 -0.22 -0.55 8.40 8.42 3injB1 ALA 286 HA -0.65 0.01 0.28 -0.75 4.34 3.23 3injB1 ALA 286 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 3injB1 VAL 287 H -0.09 0.58 -0.17 -0.55 8.24 8.01 3injB1 VAL 287 HA -0.52 0.04 0.39 -0.75 4.13 3.28 3injB1 VAL 287 HB -0.20 0.08 0.10 -0.04 2.12 2.06 3injB1 VAL 287 HG13 -0.36 -0.01 -0.28 -0.04 0.97 0.28 3injB1 VAL 287 HG23 -0.56 0.07 0.00 -0.04 0.95 0.42 3injB1 GLU 288 H -0.15 0.49 -0.13 -0.55 8.60 8.26 3injB1 GLU 288 HA -0.09 0.07 0.35 -0.75 4.29 3.86 3injB1 GLU 288 HB2 -0.08 0.03 0.08 -0.04 2.09 2.08 3injB1 GLU 288 HB3 -0.20 0.05 0.08 -0.04 1.99 1.87 3injB1 GLU 288 HG2 -0.05 -0.00 -0.04 -0.04 2.34 2.20 3injB1 GLU 288 HG3 -0.13 -0.02 -0.14 -0.04 2.34 2.01 3injB1 GLN 289 H -0.39 0.58 -0.17 -0.55 8.47 7.94 3injB1 GLN 289 HA -0.15 0.03 0.40 -0.75 4.36 3.89 3injB1 GLN 289 HB2 -0.53 0.06 0.01 -0.04 2.15 1.65 3injB1 GLN 289 HB3 0.08 -0.07 -0.21 -0.04 2.02 1.78 3injB1 GLN 289 HG2 -1.62 0.13 0.01 -0.04 2.40 0.88 3injB1 GLN 289 HG3 -0.87 -0.01 -0.17 -0.04 2.39 1.30 3injB1 GLN 289 HE21 -0.04 0.08 0.00 -0.04 6.97 6.98 3injB1 GLN 289 HE22 0.09 -0.12 -0.14 -0.04 7.69 7.48 3injB1 ALA 290 H -0.19 0.60 -0.27 -0.55 8.40 8.00 3injB1 ALA 290 HA -0.14 0.00 0.41 -0.75 4.34 3.86 3injB1 ALA 290 HB3 0.08 0.02 0.02 -0.04 1.41 1.48 3injB1 HIS 291 H 0.07 0.42 -0.34 -0.55 8.41 8.01 3injB1 HIS 291 HA 0.19 0.05 0.45 -0.75 4.63 4.56 3injB1 HIS 291 HB2 -0.02 0.05 0.07 -0.04 3.26 3.32 3injB1 HIS 291 HB3 0.01 0.15 0.13 -0.04 3.20 3.45 3injB1 HIS 291 HD2 0.07 -0.01 -0.23 -0.04 6.97 6.76 3injB1 HIS 291 HE1 -0.69 0.04 -0.12 -0.04 7.75 6.93 3injB1 PHE 292 H 0.23 0.57 -0.11 -0.55 8.34 8.47 3injB1 PHE 292 HA 0.07 -0.00 0.38 -0.75 4.62 4.32 3injB1 PHE 292 HB2 -0.01 0.02 0.06 -0.04 3.15 3.19 3injB1 PHE 292 HB3 -0.09 0.07 0.15 -0.04 3.06 3.15 3injB1 PHE 292 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.16 3injB1 PHE 292 HE2 -0.29 0.14 -0.07 -0.04 7.38 7.11 3injB1 PHE 292 HZ -0.49 0.02 -0.05 -0.04 7.32 6.76 3injB1 ALA 293 H -0.10 0.81 -0.14 -0.55 8.40 8.43 3injB1 ALA 293 HA -0.52 -0.06 0.20 -0.75 4.34 3.20 3injB1 ALA 293 HB3 -0.98 0.00 0.03 -0.04 1.41 0.42 3injB1 LEU 294 H -0.22 0.31 -0.60 -0.55 8.37 7.32 3injB1 LEU 294 HA -0.25 0.01 0.68 -0.75 4.35 4.03 3injB1 LEU 294 HB2 -0.27 0.14 0.00 -0.04 1.64 1.47 3injB1 LEU 294 HB3 -0.45 0.01 0.07 -0.04 1.64 1.23 3injB1 LEU 294 HG -0.42 -0.03 -0.10 -0.04 1.64 1.05 3injB1 LEU 294 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 3injB1 LEU 294 HD23 -1.28 -0.03 -0.39 -0.04 0.89 -0.85 3injB1 PHE 295 H -0.11 0.66 0.08 -0.55 8.34 8.42 3injB1 PHE 295 HA -0.14 0.08 0.26 -0.75 4.62 4.06 3injB1 PHE 295 HB2 -0.49 0.12 0.02 -0.04 3.15 2.77 3injB1 PHE 295 HB3 -0.17 -0.06 0.00 -0.04 3.06 2.78 3injB1 PHE 295 HD2 -0.42 0.07 0.02 -0.04 7.28 6.91 3injB1 PHE 295 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.29 3injB1 PHE 295 HZ -0.03 0.05 -0.25 -0.04 7.32 7.06 3injB1 PHE 296 H -0.00 0.47 -0.30 -0.55 8.34 7.95 3injB1 PHE 296 HA 0.00 -0.02 0.32 -0.75 4.62 4.18 3injB1 PHE 296 HB2 -0.53 0.13 0.04 -0.04 3.15 2.75 3injB1 PHE 296 HB3 -0.30 -0.00 -0.10 -0.04 3.06 2.62 3injB1 PHE 296 HD2 0.16 0.00 -0.13 -0.04 7.28 7.26 3injB1 PHE 296 HE2 0.27 -0.02 -0.05 -0.04 7.38 7.54 3injB1 PHE 296 HZ 0.16 -0.05 -0.03 -0.04 7.32 7.36 3injB1 ASN 297 H -0.86 0.14 0.19 -0.55 8.53 7.45 3injB1 ASN 297 HA -0.54 0.02 0.36 -0.75 4.76 3.85 3injB1 ASN 297 HB2 -0.81 -0.06 -0.19 -0.04 2.88 1.78 3injB1 ASN 297 HB3 -0.36 0.08 -0.14 -0.04 2.79 2.33 3injB1 ASN 297 HD21 -0.85 0.22 0.17 -0.04 7.03 6.53 3injB1 ASN 297 HD22 -0.70 0.15 0.01 -0.04 7.74 7.15 3injB1 GLN 298 H -0.15 0.20 -0.04 -0.55 8.47 7.93 3injB1 GLN 298 HA -0.02 0.07 0.25 -0.75 4.36 3.91 3injB1 GLN 298 HB2 -0.11 0.13 -0.07 -0.04 2.15 2.05 3injB1 GLN 298 HB3 -0.04 -0.04 0.13 -0.04 2.02 2.03 3injB1 GLN 298 HG2 -0.06 0.27 -0.46 -0.04 2.40 2.11 3injB1 GLN 298 HG3 -0.02 0.06 -0.09 -0.04 2.39 2.30 3injB1 GLN 298 HE21 -0.19 -0.14 -0.14 -0.04 6.97 6.46 3injB1 GLN 298 HE22 -0.14 0.13 -0.26 -0.04 7.69 7.39 3injB1 GLY 299 H -0.14 0.45 -0.85 -0.55 8.43 7.35 3injB1 GLY 299 HA2 -0.18 0.34 0.18 -0.51 4.01 3.83 3injB1 GLY 299 HA3 -0.17 0.03 0.10 -0.51 4.01 3.47 3injB1 GLN 300 H -0.32 0.55 -0.56 -0.55 8.47 7.58 3injB1 GLN 300 HA -1.73 0.06 0.45 -0.75 4.36 2.39 3injB1 GLN 300 HB2 -0.34 0.21 0.22 -0.04 2.15 2.20 3injB1 GLN 300 HB3 -0.55 -0.21 0.16 -0.04 2.02 1.38 3injB1 GLN 300 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 3injB1 GLN 300 HG3 -0.17 0.20 -0.20 -0.04 2.39 2.19 3injB1 GLN 300 HE21 0.09 0.04 0.09 -0.04 6.97 7.14 3injB1 GLN 300 HE22 -0.05 0.12 0.10 -0.04 7.69 7.82 3injB1 CYS 301 H -0.44 0.59 -0.31 -0.55 8.50 7.80 3injB1 CYS 301 HA 0.08 0.00 0.76 -0.75 4.58 4.67 3injB1 CYS 301 HB2 0.17 0.00 -0.27 -0.04 2.97 2.82 3injB1 CYS 301 HB3 0.07 0.00 -0.10 -0.04 2.97 2.90 3injB1 CYS 302 H 0.26 0.21 0.05 -0.55 8.50 8.47 3injB1 CYS 302 HA 0.29 0.05 0.39 -0.75 4.58 4.55 3injB1 CYS 302 HB2 0.25 -0.01 0.04 -0.04 2.97 3.21 3injB1 CYS 302 HB3 0.14 0.21 0.10 -0.04 2.97 3.37 3injB1 CYS 303 H 0.31 0.01 -0.37 -0.55 8.50 7.91 3injB1 CYS 303 HA 0.26 0.13 0.62 -0.75 4.58 4.84 3injB1 CYS 303 HB2 0.57 0.00 0.02 -0.04 2.97 3.52 3injB1 CYS 303 HB3 0.71 0.03 -0.11 -0.04 2.97 3.55 3injB1 ALA 304 H 0.17 0.37 -0.51 -0.55 8.40 7.87 3injB1 ALA 304 HA 0.11 0.17 0.35 -0.75 4.34 4.20 3injB1 ALA 304 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 3injB1 GLY 305 H -0.21 0.46 -0.05 -0.55 8.43 8.08 3injB1 GLY 305 HA2 0.11 0.15 0.43 -0.51 4.01 4.20 3injB1 GLY 305 HA3 -0.35 -0.08 0.20 -0.51 4.01 3.27 3injB1 SER 306 H 0.01 0.42 0.03 -0.55 8.46 8.38 3injB1 SER 306 HA -0.10 0.09 0.44 -0.75 4.49 4.16 3injB1 SER 306 HB2 -0.07 0.03 0.14 -0.04 3.95 4.01 3injB1 SER 306 HB3 -0.07 -0.04 -0.02 -0.04 3.93 3.76 3injB1 ARG 307 H 0.02 0.39 -0.20 -0.55 8.46 8.11 3injB1 ARG 307 HA -0.13 0.17 0.67 -0.75 4.34 4.29 3injB1 ARG 307 HB2 0.10 0.09 -0.08 -0.04 1.90 1.96 3injB1 ARG 307 HB3 -0.12 -0.13 -0.02 -0.04 1.80 1.49 3injB1 ARG 307 HG2 -0.11 -0.06 0.01 -0.04 1.67 1.47 3injB1 ARG 307 HG3 -0.01 0.02 -0.25 -0.04 1.67 1.40 3injB1 ARG 307 HD2 0.12 -0.16 -0.05 -0.04 3.22 3.09 3injB1 ARG 307 HD3 0.06 0.37 0.07 -0.04 3.22 3.68 3injB1 THR 308 H -0.12 0.73 0.11 -0.55 8.28 8.45 3injB1 THR 308 HA 0.01 0.15 0.89 -0.75 4.39 4.69 3injB1 THR 308 HB -0.03 -0.07 0.25 -0.04 4.32 4.44 3injB1 THR 308 HG23 -0.05 -0.03 -0.11 -0.04 1.22 0.99 3injB1 PHE 309 H 0.24 0.47 0.22 -0.55 8.34 8.72 3injB1 PHE 309 HA 0.13 0.13 0.65 -0.75 4.62 4.78 3injB1 PHE 309 HB2 -0.06 -0.02 0.04 -0.04 3.15 3.07 3injB1 PHE 309 HB3 -0.06 -0.11 -0.16 -0.04 3.06 2.68 3injB1 PHE 309 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.06 3injB1 PHE 309 HE2 0.00 0.05 -0.11 -0.04 7.38 7.28 3injB1 PHE 309 HZ -0.00 0.16 -0.20 -0.04 7.32 7.24 3injB1 VAL 310 H 0.29 0.72 0.34 -0.55 8.24 9.04 3injB1 VAL 310 HA 0.04 0.17 1.03 -0.75 4.13 4.62 3injB1 VAL 310 HB 0.09 -0.00 0.09 -0.04 2.12 2.26 3injB1 VAL 310 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.49 3injB1 VAL 310 HG23 -0.58 0.05 -0.23 -0.04 0.95 0.15 3injB1 GLN 311 H -0.11 0.58 0.24 -0.55 8.47 8.63 3injB1 GLN 311 HA -1.16 0.21 0.50 -0.75 4.36 3.15 3injB1 GLN 311 HB2 -0.27 0.14 0.25 -0.04 2.15 2.23 3injB1 GLN 311 HB3 -0.18 -0.13 0.10 -0.04 2.02 1.77 3injB1 GLN 311 HG2 -0.78 0.14 0.04 -0.04 2.40 1.76 3injB1 GLN 311 HG3 -0.18 -0.16 0.11 -0.04 2.39 2.12 3injB1 GLN 311 HE21 -0.10 -0.04 0.15 -0.04 6.97 6.94 3injB1 GLN 311 HE22 -0.16 0.65 0.31 -0.04 7.69 8.45 3injB1 GLU 312 H -0.29 0.53 0.44 -0.55 8.60 8.73 3injB1 GLU 312 HA -0.01 0.07 0.31 -0.75 4.29 3.90 3injB1 GLU 312 HB2 -0.07 0.02 0.09 -0.04 2.09 2.10 3injB1 GLU 312 HB3 -0.11 0.04 0.11 -0.04 1.99 1.99 3injB1 GLU 312 HG2 -0.14 0.08 0.25 -0.04 2.34 2.50 3injB1 GLU 312 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.24 3injB1 ASP 313 H -0.08 0.06 -0.25 -0.55 8.40 7.59 3injB1 ASP 313 HA 0.00 0.12 0.47 -0.75 4.63 4.46 3injB1 ASP 313 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.66 3injB1 ASP 313 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 3injB1 ILE 314 H 0.01 0.46 -0.17 -0.55 8.25 8.00 3injB1 ILE 314 HA 0.06 0.21 0.92 -0.75 4.18 4.62 3injB1 ILE 314 HB 0.09 -0.05 0.12 -0.04 1.89 2.01 3injB1 ILE 314 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.41 3injB1 ILE 314 HG13 0.02 0.03 -0.26 -0.04 1.21 0.96 3injB1 ILE 314 HG23 0.05 0.01 -0.05 -0.04 0.93 0.89 3injB1 ILE 314 HD13 0.06 0.00 -0.15 -0.04 0.88 0.76 3injB1 TYR 315 H 0.14 0.27 -0.25 -0.55 8.29 7.90 3injB1 TYR 315 HA 0.02 0.05 0.18 -0.75 4.56 4.06 3injB1 TYR 315 HB2 -0.04 0.05 -0.04 -0.04 3.06 3.00 3injB1 TYR 315 HB3 -0.00 0.05 0.11 -0.04 2.98 3.10 3injB1 TYR 315 HD2 0.01 0.06 -0.18 -0.04 7.15 6.99 3injB1 TYR 315 HE2 0.03 0.04 -0.22 -0.04 6.85 6.66 3injB1 ASP 316 H 0.19 0.20 -0.15 -0.55 8.40 8.08 3injB1 ASP 316 HA 0.12 0.10 0.29 -0.75 4.63 4.38 3injB1 ASP 316 HB2 0.09 -0.00 0.08 -0.04 2.71 2.83 3injB1 ASP 316 HB3 0.07 0.05 -0.02 -0.04 2.70 2.75 3injB1 GLU 317 H 0.06 0.13 -0.23 -0.55 8.60 8.01 3injB1 GLU 317 HA 0.01 0.09 0.42 -0.75 4.29 4.05 3injB1 GLU 317 HB2 0.03 0.01 0.07 -0.04 2.09 2.17 3injB1 GLU 317 HB3 0.05 0.06 0.08 -0.04 1.99 2.14 3injB1 GLU 317 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.08 3injB1 GLU 317 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3injB1 PHE 318 H 0.13 0.61 -0.09 -0.55 8.34 8.44 3injB1 PHE 318 HA -0.06 -0.01 0.34 -0.75 4.62 4.14 3injB1 PHE 318 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.08 3injB1 PHE 318 HB3 -0.16 0.09 0.04 -0.04 3.06 3.00 3injB1 PHE 318 HD2 -0.10 -0.00 -0.29 -0.04 7.28 6.85 3injB1 PHE 318 HE2 -0.10 -0.00 -0.27 -0.04 7.38 6.96 3injB1 PHE 318 HZ -0.11 0.05 -0.13 -0.04 7.32 7.09 3injB1 VAL 319 H -0.05 0.59 -0.24 -0.55 8.24 7.99 3injB1 VAL 319 HA -0.01 0.02 0.35 -0.75 4.13 3.74 3injB1 VAL 319 HB -0.19 0.14 0.13 -0.04 2.12 2.16 3injB1 VAL 319 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 3injB1 VAL 319 HG23 -0.71 0.00 -0.01 -0.04 0.95 0.20 3injB1 GLU 320 H -0.05 0.45 -0.13 -0.55 8.60 8.32 3injB1 GLU 320 HA -0.04 0.04 0.41 -0.75 4.29 3.95 3injB1 GLU 320 HB2 -0.03 0.04 0.20 -0.04 2.09 2.26 3injB1 GLU 320 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 3injB1 GLU 320 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 3injB1 GLU 320 HG3 -0.00 0.11 0.09 -0.04 2.34 2.50 3injB1 ARG 321 H -0.12 0.58 -0.15 -0.55 8.46 8.21 3injB1 ARG 321 HA -0.11 0.03 0.41 -0.75 4.34 3.92 3injB1 ARG 321 HB2 -0.25 0.12 0.10 -0.04 1.90 1.82 3injB1 ARG 321 HB3 -0.19 -0.05 -0.03 -0.04 1.80 1.49 3injB1 ARG 321 HG2 -0.08 -0.02 -0.01 -0.04 1.67 1.52 3injB1 ARG 321 HG3 -0.08 0.06 0.02 -0.04 1.67 1.63 3injB1 ARG 321 HD2 -0.09 0.00 -0.14 -0.04 3.22 2.96 3injB1 ARG 321 HD3 -0.10 -0.03 -0.10 -0.04 3.22 2.95 3injB1 SER 322 H -0.24 0.47 -0.25 -0.55 8.46 7.89 3injB1 SER 322 HA -0.18 0.02 0.44 -0.75 4.49 4.01 3injB1 SER 322 HB2 -0.09 0.09 0.09 -0.04 3.95 4.00 3injB1 SER 322 HB3 -0.02 -0.04 -0.07 -0.04 3.93 3.76 3injB1 VAL 323 H -0.07 0.53 -0.16 -0.55 8.24 7.99 3injB1 VAL 323 HA -0.03 0.03 0.46 -0.75 4.13 3.84 3injB1 VAL 323 HB -0.04 0.10 0.15 -0.04 2.12 2.28 3injB1 VAL 323 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 3injB1 VAL 323 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 3injB1 ALA 324 H -0.08 0.47 -0.12 -0.55 8.40 8.13 3injB1 ALA 324 HA -0.07 0.03 0.38 -0.75 4.34 3.92 3injB1 ALA 324 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 3injB1 ARG 325 H -0.14 0.43 -0.29 -0.55 8.46 7.91 3injB1 ARG 325 HA -0.20 0.04 0.44 -0.75 4.34 3.86 3injB1 ARG 325 HB2 -0.23 -0.01 0.04 -0.04 1.90 1.66 3injB1 ARG 325 HB3 -0.24 0.09 0.09 -0.04 1.80 1.69 3injB1 ARG 325 HG2 -0.57 -0.04 -0.08 -0.04 1.67 0.93 3injB1 ARG 325 HG3 -1.18 0.03 -0.29 -0.04 1.67 0.18 3injB1 ARG 325 HD2 -0.33 0.02 -0.01 -0.04 3.22 2.86 3injB1 ARG 325 HD3 -0.25 -0.03 -0.03 -0.04 3.22 2.87 3injB1 ALA 326 H -0.11 0.53 -0.16 -0.55 8.40 8.11 3injB1 ALA 326 HA -0.16 0.00 0.38 -0.75 4.34 3.81 3injB1 ALA 326 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.30 3injB1 LYS 327 H -0.09 0.57 -0.28 -0.55 8.42 8.07 3injB1 LYS 327 HA -0.07 0.02 0.43 -0.75 4.32 3.95 3injB1 LYS 327 HB2 -0.07 0.10 0.08 -0.04 1.87 1.95 3injB1 LYS 327 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.67 3injB1 LYS 327 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.35 3injB1 LYS 327 HG3 -0.05 0.14 -0.02 -0.04 1.46 1.49 3injB1 LYS 327 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.52 3injB1 LYS 327 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 3injB1 LYS 327 HE2 -0.03 -0.03 0.07 -0.04 2.99 2.95 3injB1 LYS 327 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 3injB1 SER 328 H -0.12 0.32 -0.63 -0.55 8.46 7.48 3injB1 SER 328 HA -0.07 0.15 0.81 -0.75 4.49 4.63 3injB1 SER 328 HB2 -0.07 -0.10 0.12 -0.04 3.95 3.86 3injB1 SER 328 HB3 -0.08 0.02 -0.02 -0.04 3.93 3.82 3injB1 ARG 329 H -0.12 0.34 -0.23 -0.55 8.46 7.89 3injB1 ARG 329 HA -0.07 0.00 0.68 -0.75 4.34 4.20 3injB1 ARG 329 HB2 -0.10 0.01 0.07 -0.04 1.90 1.84 3injB1 ARG 329 HB3 -0.14 0.12 0.17 -0.04 1.80 1.91 3injB1 ARG 329 HG2 -0.04 0.02 -0.35 -0.04 1.67 1.26 3injB1 ARG 329 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.56 3injB1 ARG 329 HD2 -0.21 -0.03 -0.06 -0.04 3.22 2.88 3injB1 ARG 329 HD3 -0.28 0.02 -0.04 -0.04 3.22 2.88 3injB1 VAL 330 H -0.03 0.12 0.21 -0.55 8.24 7.99 3injB1 VAL 330 HA -0.04 0.12 0.37 -0.75 4.13 3.83 3injB1 VAL 330 HB -0.01 -0.08 0.25 -0.04 2.12 2.24 3injB1 VAL 330 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 3injB1 VAL 330 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 3injB1 VAL 331 H -0.04 0.24 0.27 -0.55 8.24 8.16 3injB1 VAL 331 HA 0.02 0.26 1.05 -0.75 4.13 4.71 3injB1 VAL 331 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 3injB1 VAL 331 HG13 0.10 0.02 -0.12 -0.04 0.97 0.94 3injB1 VAL 331 HG23 0.02 0.06 -0.01 -0.04 0.95 0.97 3injB1 GLY 332 H 0.00 0.56 0.20 -0.55 8.43 8.65 3injB1 GLY 332 HA2 -0.43 0.07 0.33 -0.51 4.01 3.46 3injB1 GLY 332 HA3 -0.14 -0.00 0.40 -0.51 4.01 3.75 3injB1 ASN 333 H -0.10 0.10 0.14 -0.55 8.53 8.12 3injB1 ASN 333 HA 0.09 0.16 0.52 -0.75 4.76 4.78 3injB1 ASN 333 HB2 -0.00 0.07 0.17 -0.04 2.88 3.08 3injB1 ASN 333 HB3 0.03 -0.08 0.18 -0.04 2.79 2.88 3injB1 ASN 333 HD21 0.12 0.05 0.01 -0.04 7.03 7.17 3injB1 ASN 333 HD22 0.04 0.03 0.04 -0.04 7.74 7.81 3injB1 PRO 334 HA -0.02 0.11 0.36 -0.51 4.44 4.39 3injB1 PRO 334 HB2 -0.29 0.03 -0.12 -0.04 2.28 1.87 3injB1 PRO 334 HB3 -0.08 0.24 -0.14 -0.04 2.02 2.00 3injB1 PRO 334 HG2 -0.20 -0.04 0.04 -0.04 2.03 1.79 3injB1 PRO 334 HG3 -0.08 0.12 0.10 -0.04 2.03 2.12 3injB1 PRO 334 HD2 0.13 -0.01 0.30 -0.04 3.68 4.05 3injB1 PRO 334 HD3 0.19 0.30 0.31 -0.04 3.65 4.40 3injB1 PHE 335 H 0.09 0.05 -0.46 -0.55 8.34 7.47 3injB1 PHE 335 HA 0.05 0.11 0.72 -0.75 4.62 4.75 3injB1 PHE 335 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.09 3injB1 PHE 335 HB3 -0.07 0.01 0.04 -0.04 3.06 3.00 3injB1 PHE 335 HD2 -0.13 -0.02 0.01 -0.04 7.28 7.09 3injB1 PHE 335 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.23 3injB1 PHE 335 HZ -0.04 0.14 0.03 -0.04 7.32 7.41 3injB1 ASP 336 H 0.09 0.36 -0.20 -0.55 8.40 8.10 3injB1 ASP 336 HA 0.06 0.08 0.67 -0.75 4.63 4.68 3injB1 ASP 336 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 3injB1 ASP 336 HB3 0.02 0.20 0.15 -0.04 2.70 3.04 3injB1 SER 337 H 0.05 0.17 0.15 -0.55 8.46 8.29 3injB1 SER 337 HA 0.08 0.07 0.18 -0.75 4.49 4.07 3injB1 SER 337 HB2 0.05 0.04 0.09 -0.04 3.95 4.08 3injB1 SER 337 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 3injB1 LYS 338 H 0.02 -0.04 -0.44 -0.55 8.42 7.41 3injB1 LYS 338 HA 0.01 0.15 0.54 -0.75 4.32 4.27 3injB1 LYS 338 HB2 -0.00 -0.02 -0.07 -0.04 1.87 1.73 3injB1 LYS 338 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 3injB1 LYS 338 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 3injB1 LYS 338 HG3 0.01 -0.09 -0.03 -0.04 1.46 1.30 3injB1 LYS 338 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3injB1 LYS 338 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3injB1 LYS 338 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3injB1 LYS 338 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3injB1 THR 339 H 0.02 0.44 -0.31 -0.55 8.28 7.89 3injB1 THR 339 HA -0.00 -0.02 0.27 -0.75 4.39 3.88 3injB1 THR 339 HB 0.02 0.06 0.00 -0.04 4.32 4.37 3injB1 THR 339 HG23 0.03 -0.02 -0.50 -0.04 1.22 0.69 3injB1 GLU 340 H 0.01 0.41 0.30 -0.55 8.60 8.78 3injB1 GLU 340 HA 0.03 0.10 0.79 -0.75 4.29 4.45 3injB1 GLU 340 HB2 0.01 0.08 0.22 -0.04 2.09 2.36 3injB1 GLU 340 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 3injB1 GLU 340 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 3injB1 GLU 340 HG3 0.01 0.12 0.04 -0.04 2.34 2.47 3injB1 GLN 341 H 0.03 0.39 0.22 -0.55 8.47 8.55 3injB1 GLN 341 HA 0.00 0.02 0.93 -0.75 4.36 4.55 3injB1 GLN 341 HB2 0.03 -0.02 -0.15 -0.04 2.15 1.97 3injB1 GLN 341 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 3injB1 GLN 341 HG2 0.10 0.26 -0.17 -0.04 2.40 2.55 3injB1 GLN 341 HG3 0.04 -0.12 0.04 -0.04 2.39 2.31 3injB1 GLN 341 HE21 0.12 0.14 0.01 -0.04 6.97 7.20 3injB1 GLN 341 HE22 0.14 -0.07 0.07 -0.04 7.69 7.78 3injB1 GLY 342 H -0.00 0.03 0.10 -0.55 8.43 8.01 3injB1 GLY 342 HA2 0.29 0.19 0.67 -0.51 4.01 4.64 3injB1 GLY 342 HA3 0.02 0.36 0.46 -0.51 4.01 4.34 3injB1 PRO 343 HA -0.65 0.05 0.38 -0.51 4.44 3.72 3injB1 PRO 343 HB2 -0.46 0.17 -0.06 -0.04 2.28 1.88 3injB1 PRO 343 HB3 -1.63 -0.07 -0.08 -0.04 2.02 0.20 3injB1 PRO 343 HG2 -0.24 0.10 -0.04 -0.04 2.03 1.81 3injB1 PRO 343 HG3 -0.32 -0.14 -0.29 -0.04 2.03 1.24 3injB1 PRO 343 HD2 -0.10 0.42 0.36 -0.04 3.68 4.32 3injB1 PRO 343 HD3 -0.10 0.08 0.18 -0.04 3.65 3.76 3injB1 GLN 344 H -0.06 0.73 0.34 -0.55 8.47 8.93 3injB1 GLN 344 HA -0.03 0.14 0.68 -0.75 4.36 4.39 3injB1 GLN 344 HB2 0.09 -0.08 0.09 -0.04 2.15 2.20 3injB1 GLN 344 HB3 0.03 -0.11 0.14 -0.04 2.02 2.03 3injB1 GLN 344 HG2 0.16 0.19 0.19 -0.04 2.40 2.89 3injB1 GLN 344 HG3 0.15 -0.06 0.02 -0.04 2.39 2.46 3injB1 GLN 344 HE21 0.00 0.43 0.18 -0.04 6.97 7.54 3injB1 GLN 344 HE22 0.06 -0.15 0.15 -0.04 7.69 7.71 3injB1 VAL 345 H -0.15 0.08 0.20 -0.55 8.24 7.81 3injB1 VAL 345 HA -0.17 0.35 0.21 -0.75 4.13 3.77 3injB1 VAL 345 HB -0.37 0.06 0.18 -0.04 2.12 1.95 3injB1 VAL 345 HG13 -1.66 -0.06 0.01 -0.04 0.97 -0.78 3injB1 VAL 345 HG23 -0.33 0.01 0.10 -0.04 0.95 0.69 3injB1 ASP 346 H -0.37 0.05 -0.01 -0.55 8.40 7.53 3injB1 ASP 346 HA -0.53 0.27 0.49 -0.75 4.63 4.10 3injB1 ASP 346 HB2 -0.32 -0.11 0.24 -0.04 2.71 2.48 3injB1 ASP 346 HB3 -0.33 0.29 0.01 -0.04 2.70 2.63 3injB1 GLU 347 H -0.61 0.23 0.17 -0.55 8.60 7.84 3injB1 GLU 347 HA -0.64 0.15 0.36 -0.75 4.29 3.41 3injB1 GLU 347 HB2 -0.28 0.10 0.10 -0.04 2.09 1.97 3injB1 GLU 347 HB3 -0.20 -0.02 0.13 -0.04 1.99 1.85 3injB1 GLU 347 HG2 -0.02 -0.04 -0.22 -0.04 2.34 2.02 3injB1 GLU 347 HG3 0.08 0.06 0.04 -0.04 2.34 2.47 3injB1 THR 348 H -0.23 0.06 -0.11 -0.55 8.28 7.46 3injB1 THR 348 HA -0.07 0.15 0.53 -0.75 4.39 4.25 3injB1 THR 348 HB -0.14 -0.06 0.07 -0.04 4.32 4.15 3injB1 THR 348 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.09 3injB1 GLN 349 H -0.17 0.05 -0.17 -0.55 8.47 7.63 3injB1 GLN 349 HA 0.05 0.10 0.50 -0.75 4.36 4.27 3injB1 GLN 349 HB2 -0.14 -0.07 0.15 -0.04 2.15 2.04 3injB1 GLN 349 HB3 0.09 0.19 0.05 -0.04 2.02 2.30 3injB1 GLN 349 HG2 -0.24 -0.12 0.05 -0.04 2.40 2.05 3injB1 GLN 349 HG3 -0.07 0.05 0.08 -0.04 2.39 2.40 3injB1 GLN 349 HE21 0.28 0.04 0.00 -0.04 6.97 7.25 3injB1 GLN 349 HE22 0.38 0.18 0.07 -0.04 7.69 8.27 3injB1 PHE 350 H -0.02 0.54 -0.05 -0.55 8.34 8.25 3injB1 PHE 350 HA -0.02 0.07 0.39 -0.75 4.62 4.31 3injB1 PHE 350 HB2 -0.23 0.10 0.07 -0.04 3.15 3.05 3injB1 PHE 350 HB3 -0.19 0.05 0.17 -0.04 3.06 3.04 3injB1 PHE 350 HD2 0.05 0.03 -0.10 -0.04 7.28 7.22 3injB1 PHE 350 HE2 0.09 0.08 -0.17 -0.04 7.38 7.34 3injB1 PHE 350 HZ 0.09 0.03 0.01 -0.04 7.32 7.40 3injB1 LYS 351 H 0.03 0.47 -0.30 -0.55 8.42 8.07 3injB1 LYS 351 HA -0.16 0.05 0.45 -0.75 4.32 3.90 3injB1 LYS 351 HB2 -0.02 0.05 0.17 -0.04 1.87 2.04 3injB1 LYS 351 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 3injB1 LYS 351 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 3injB1 LYS 351 HG3 0.11 0.21 0.10 -0.04 1.46 1.84 3injB1 LYS 351 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3injB1 LYS 351 HD3 0.07 -0.00 -0.00 -0.04 1.68 1.70 3injB1 LYS 351 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.90 3injB1 LYS 351 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3injB1 LYS 352 H -0.01 0.48 -0.07 -0.55 8.42 8.26 3injB1 LYS 352 HA -0.06 -0.00 0.49 -0.75 4.32 4.00 3injB1 LYS 352 HB2 0.03 0.10 0.19 -0.04 1.87 2.16 3injB1 LYS 352 HB3 0.12 0.09 0.10 -0.04 1.79 2.06 3injB1 LYS 352 HG2 0.06 0.01 0.04 -0.04 1.46 1.52 3injB1 LYS 352 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.41 3injB1 LYS 352 HD2 0.07 -0.07 -0.00 -0.04 1.69 1.64 3injB1 LYS 352 HD3 0.17 0.05 -0.01 -0.04 1.68 1.85 3injB1 LYS 352 HE2 0.20 0.04 0.00 -0.04 2.99 3.19 3injB1 LYS 352 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 3injB1 ILE 353 H 0.05 0.73 -0.09 -0.55 8.25 8.39 3injB1 ILE 353 HA 0.25 0.04 0.47 -0.75 4.18 4.18 3injB1 ILE 353 HB 0.02 0.09 0.09 -0.04 1.89 2.05 3injB1 ILE 353 HG12 0.13 0.02 -0.19 -0.04 1.49 1.42 3injB1 ILE 353 HG13 0.15 -0.03 0.02 -0.04 1.21 1.32 3injB1 ILE 353 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 3injB1 ILE 353 HD13 0.11 0.03 -0.04 -0.04 0.88 0.93 3injB1 LEU 354 H -0.12 0.50 -0.11 -0.55 8.37 8.09 3injB1 LEU 354 HA -0.04 0.03 0.41 -0.75 4.35 3.99 3injB1 LEU 354 HB2 -0.18 0.09 0.15 -0.04 1.64 1.66 3injB1 LEU 354 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.43 3injB1 LEU 354 HG -0.47 0.16 0.06 -0.04 1.64 1.35 3injB1 LEU 354 HD13 -0.55 -0.03 -0.05 -0.04 0.93 0.26 3injB1 LEU 354 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 3injB1 GLY 355 H -0.07 0.51 -0.29 -0.55 8.43 8.03 3injB1 GLY 355 HA2 -0.07 -0.01 0.45 -0.51 4.01 3.88 3injB1 GLY 355 HA3 -0.14 0.08 0.31 -0.51 4.01 3.74 3injB1 TYR 356 H 0.02 0.53 -0.09 -0.55 8.29 8.20 3injB1 TYR 356 HA -0.01 -0.05 0.38 -0.75 4.56 4.13 3injB1 TYR 356 HB2 0.03 0.17 0.17 -0.04 3.06 3.39 3injB1 TYR 356 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.86 3injB1 TYR 356 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.07 3injB1 TYR 356 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 3injB1 ILE 357 H 0.16 0.61 -0.17 -0.55 8.25 8.30 3injB1 ILE 357 HA 0.38 -0.02 0.46 -0.75 4.18 4.25 3injB1 ILE 357 HB 0.09 0.17 0.16 -0.04 1.89 2.27 3injB1 ILE 357 HG12 0.19 -0.06 -0.02 -0.04 1.49 1.55 3injB1 ILE 357 HG13 0.17 0.08 -0.01 -0.04 1.21 1.40 3injB1 ILE 357 HG23 0.14 0.01 -0.08 -0.04 0.93 0.96 3injB1 ILE 357 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.68 3injB1 ASN 358 H 0.05 0.61 -0.14 -0.55 8.53 8.50 3injB1 ASN 358 HA 0.06 0.01 0.41 -0.75 4.76 4.48 3injB1 ASN 358 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 3injB1 ASN 358 HB3 -0.01 0.13 0.19 -0.04 2.79 3.06 3injB1 ASN 358 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3injB1 ASN 358 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 3injB1 THR 359 H 0.01 0.53 -0.17 -0.55 8.28 8.10 3injB1 THR 359 HA -0.02 0.02 0.52 -0.75 4.39 4.16 3injB1 THR 359 HB 0.03 0.11 0.17 -0.04 4.32 4.59 3injB1 THR 359 HG23 -0.00 -0.04 -0.04 -0.04 1.22 1.09 3injB1 GLY 360 H -0.07 0.75 -0.02 -0.55 8.43 8.54 3injB1 GLY 360 HA2 -0.29 -0.12 0.37 -0.51 4.01 3.46 3injB1 GLY 360 HA3 -0.76 0.09 0.29 -0.51 4.01 3.11 3injB1 LYS 361 H 0.06 0.47 -0.25 -0.55 8.42 8.14 3injB1 LYS 361 HA 0.16 0.15 0.53 -0.75 4.32 4.40 3injB1 LYS 361 HB2 0.08 0.10 0.11 -0.04 1.87 2.12 3injB1 LYS 361 HB3 0.10 -0.05 0.05 -0.04 1.79 1.85 3injB1 LYS 361 HG2 0.23 -0.07 0.02 -0.04 1.46 1.61 3injB1 LYS 361 HG3 0.34 0.19 0.08 -0.04 1.46 2.03 3injB1 LYS 361 HD2 0.12 -0.00 -0.07 -0.04 1.69 1.70 3injB1 LYS 361 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.70 3injB1 LYS 361 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 3injB1 LYS 361 HE3 0.07 -0.02 0.00 -0.04 2.99 3.00 3injB1 GLN 362 H 0.01 0.36 -0.17 -0.55 8.47 8.13 3injB1 GLN 362 HA 0.01 0.04 0.44 -0.75 4.36 4.10 3injB1 GLN 362 HB2 0.01 0.12 0.19 -0.04 2.15 2.43 3injB1 GLN 362 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 3injB1 GLN 362 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 3injB1 GLN 362 HG3 0.00 -0.03 0.08 -0.04 2.39 2.41 3injB1 GLN 362 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 3injB1 GLN 362 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 3injB1 GLU 363 H -0.03 0.49 -0.13 -0.55 8.60 8.38 3injB1 GLU 363 HA -0.01 0.12 0.64 -0.75 4.29 4.28 3injB1 GLU 363 HB2 -0.02 -0.07 0.21 -0.04 2.09 2.17 3injB1 GLU 363 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 3injB1 GLU 363 HG2 -0.08 0.34 0.14 -0.04 2.34 2.69 3injB1 GLU 363 HG3 -0.08 -0.01 -0.03 -0.04 2.34 2.18 3injB1 GLY 364 H 0.00 0.34 -0.71 -0.55 8.43 7.52 3injB1 GLY 364 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 3injB1 GLY 364 HA3 0.01 -0.00 0.23 -0.51 4.01 3.74 3injB1 ALA 365 H -0.04 0.29 -0.14 -0.55 8.40 7.97 3injB1 ALA 365 HA 0.04 0.14 0.60 -0.75 4.34 4.37 3injB1 ALA 365 HB3 -0.13 -0.02 -0.03 -0.04 1.41 1.20 3injB1 LYS 366 H 0.16 0.49 0.18 -0.55 8.42 8.70 3injB1 LYS 366 HA 0.13 0.13 0.63 -0.75 4.32 4.46 3injB1 LYS 366 HB2 0.09 0.06 0.03 -0.04 1.87 2.00 3injB1 LYS 366 HB3 0.12 -0.13 0.09 -0.04 1.79 1.83 3injB1 LYS 366 HG2 0.07 0.06 -0.30 -0.04 1.46 1.25 3injB1 LYS 366 HG3 0.06 0.03 -0.04 -0.04 1.46 1.48 3injB1 LYS 366 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 3injB1 LYS 366 HD3 0.09 -0.09 -0.08 -0.04 1.68 1.56 3injB1 LYS 366 HE2 0.05 0.04 -0.09 -0.04 2.99 2.95 3injB1 LYS 366 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 3injB1 LEU 367 H 0.13 0.22 0.16 -0.55 8.37 8.33 3injB1 LEU 367 HA -0.25 0.06 0.56 -0.75 4.35 3.97 3injB1 LEU 367 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 3injB1 LEU 367 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 3injB1 LEU 367 HG -0.11 -0.02 -0.30 -0.04 1.64 1.18 3injB1 LEU 367 HD13 -0.47 0.00 -0.14 -0.04 0.93 0.29 3injB1 LEU 367 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 3injB1 LEU 368 H -0.14 0.69 0.48 -0.55 8.37 8.86 3injB1 LEU 368 HA -0.01 0.11 0.67 -0.75 4.35 4.36 3injB1 LEU 368 HB2 -0.02 0.09 0.07 -0.04 1.64 1.73 3injB1 LEU 368 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 3injB1 LEU 368 HG 0.04 0.12 -0.00 -0.04 1.64 1.76 3injB1 LEU 368 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.78 3injB1 LEU 368 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 3injB1 CYS 369 H -0.12 0.24 0.23 -0.55 8.50 8.30 3injB1 CYS 369 HA -0.05 0.11 0.30 -0.75 4.58 4.19 3injB1 CYS 369 HB2 -0.04 -0.02 0.15 -0.04 2.97 3.02 3injB1 CYS 369 HB3 -0.04 0.15 0.05 -0.04 2.97 3.09 3injB1 GLY 370 H -0.04 0.10 0.12 -0.55 8.43 8.07 3injB1 GLY 370 HA2 -0.02 0.00 0.29 -0.51 4.01 3.77 3injB1 GLY 370 HA3 -0.03 0.32 0.33 -0.51 4.01 4.12 3injB1 GLY 371 H -0.02 0.26 0.08 -0.55 8.43 8.21 3injB1 GLY 371 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.76 3injB1 GLY 371 HA3 -0.05 0.15 0.59 -0.51 4.01 4.20 3injB1 GLY 372 H 0.01 0.08 -0.07 -0.55 8.43 7.90 3injB1 GLY 372 HA2 0.01 0.18 0.85 -0.51 4.01 4.54 3injB1 GLY 372 HA3 0.02 0.07 0.23 -0.51 4.01 3.82 3injB1 ILE 373 H 0.04 0.11 0.16 -0.55 8.25 8.01 3injB1 ILE 373 HA 0.16 0.17 0.79 -0.75 4.18 4.55 3injB1 ILE 373 HB 0.12 -0.04 0.11 -0.04 1.89 2.04 3injB1 ILE 373 HG12 0.12 0.05 0.05 -0.04 1.49 1.67 3injB1 ILE 373 HG13 0.03 -0.09 0.10 -0.04 1.21 1.20 3injB1 ILE 373 HG23 0.31 -0.02 0.10 -0.04 0.93 1.29 3injB1 ILE 373 HD13 0.18 0.00 0.03 -0.04 0.88 1.05 3injB1 ALA 374 H 0.21 0.59 0.08 -0.55 8.40 8.74 3injB1 ALA 374 HA 0.05 0.20 0.76 -0.75 4.34 4.60 3injB1 ALA 374 HB3 0.09 -0.01 -0.24 -0.04 1.41 1.20 3injB1 ALA 375 H 0.14 0.29 0.05 -0.55 8.40 8.34 3injB1 ALA 375 HA -0.02 0.10 0.48 -0.75 4.34 4.14 3injB1 ALA 375 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 3injB1 ASP 376 H -0.01 0.14 0.14 -0.55 8.40 8.13 3injB1 ASP 376 HA 0.04 0.19 0.67 -0.75 4.63 4.78 3injB1 ASP 376 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 3injB1 ASP 376 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3injB1 ARG 377 H 0.01 0.10 -0.08 -0.55 8.46 7.93 3injB1 ARG 377 HA -0.09 0.14 0.73 -0.75 4.34 4.37 3injB1 ARG 377 HB2 -0.04 -0.01 -0.08 -0.04 1.90 1.74 3injB1 ARG 377 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 3injB1 ARG 377 HG2 -0.07 0.04 -0.02 -0.04 1.67 1.58 3injB1 ARG 377 HG3 -0.10 -0.01 0.11 -0.04 1.67 1.63 3injB1 ARG 377 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 3injB1 ARG 377 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.10 3injB1 GLY 378 H -0.31 0.08 -0.06 -0.55 8.43 7.59 3injB1 GLY 378 HA2 -0.69 -0.01 0.01 -0.51 4.01 2.81 3injB1 GLY 378 HA3 -0.18 0.27 0.66 -0.51 4.01 4.24 3injB1 TYR 379 H -0.71 0.50 0.13 -0.55 8.29 7.65 3injB1 TYR 379 HA -1.08 0.19 0.75 -0.75 4.56 3.66 3injB1 TYR 379 HB2 -0.33 0.23 0.19 -0.04 3.06 3.11 3injB1 TYR 379 HB3 -0.31 -0.09 0.07 -0.04 2.98 2.61 3injB1 TYR 379 HD2 -0.70 0.19 -0.13 -0.04 7.15 6.46 3injB1 TYR 379 HE2 -0.20 0.04 -0.06 -0.04 6.85 6.59 3injB1 PHE 380 H 0.11 0.31 -0.27 -0.55 8.34 7.93 3injB1 PHE 380 HA 0.10 0.17 0.69 -0.75 4.62 4.82 3injB1 PHE 380 HB2 0.03 -0.07 -0.07 -0.04 3.15 2.99 3injB1 PHE 380 HB3 0.04 0.08 -0.18 -0.04 3.06 2.96 3injB1 PHE 380 HD2 -0.05 0.16 -0.21 -0.04 7.28 7.14 3injB1 PHE 380 HE2 -0.07 0.20 0.05 -0.04 7.38 7.51 3injB1 PHE 380 HZ -0.06 -0.08 -0.03 -0.04 7.32 7.11 3injB1 ILE 381 H 0.23 0.33 0.20 -0.55 8.25 8.46 3injB1 ILE 381 HA 0.18 0.10 1.03 -0.75 4.18 4.74 3injB1 ILE 381 HB 0.13 0.01 0.05 -0.04 1.89 2.05 3injB1 ILE 381 HG12 0.02 0.02 -0.15 -0.04 1.49 1.33 3injB1 ILE 381 HG13 0.35 -0.07 -0.44 -0.04 1.21 1.00 3injB1 ILE 381 HG23 0.06 0.07 -0.16 -0.04 0.93 0.87 3injB1 ILE 381 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3injB1 GLN 382 H 0.08 0.67 0.21 -0.55 8.47 8.89 3injB1 GLN 382 HA 0.05 0.11 0.47 -0.75 4.36 4.24 3injB1 GLN 382 HB2 0.03 -0.32 0.11 -0.04 2.15 1.93 3injB1 GLN 382 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 3injB1 GLN 382 HG2 0.02 0.04 -0.06 -0.04 2.40 2.37 3injB1 GLN 382 HG3 0.05 0.06 -0.42 -0.04 2.39 2.03 3injB1 GLN 382 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 3injB1 GLN 382 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 3injB1 PRO 383 HA 0.26 0.11 0.59 -0.51 4.44 4.90 3injB1 PRO 383 HB2 -0.17 0.05 0.08 -0.04 2.28 2.19 3injB1 PRO 383 HB3 -0.66 -0.04 0.08 -0.04 2.02 1.36 3injB1 PRO 383 HG2 -0.13 0.17 0.15 -0.04 2.03 2.18 3injB1 PRO 383 HG3 -0.11 -0.00 0.09 -0.04 2.03 1.96 3injB1 PRO 383 HD2 -0.02 0.06 0.26 -0.04 3.68 3.93 3injB1 PRO 383 HD3 0.02 0.16 0.26 -0.04 3.65 4.04 3injB1 THR 384 H 0.35 0.61 0.32 -0.55 8.28 9.01 3injB1 THR 384 HA -0.02 0.21 0.82 -0.75 4.39 4.65 3injB1 THR 384 HB 0.04 0.02 0.23 -0.04 4.32 4.56 3injB1 THR 384 HG23 -0.32 0.02 -0.11 -0.04 1.22 0.78 3injB1 VAL 385 H -0.12 0.35 0.15 -0.55 8.24 8.07 3injB1 VAL 385 HA 0.04 0.16 1.08 -0.75 4.13 4.66 3injB1 VAL 385 HB -0.00 -0.07 0.02 -0.04 2.12 2.02 3injB1 VAL 385 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 3injB1 VAL 385 HG23 0.17 0.02 -0.31 -0.04 0.95 0.79 3injB1 PHE 386 H 0.15 0.89 0.29 -0.55 8.34 9.11 3injB1 PHE 386 HA 0.04 0.24 0.91 -0.75 4.62 5.06 3injB1 PHE 386 HB2 0.01 0.12 0.17 -0.04 3.15 3.41 3injB1 PHE 386 HB3 0.02 -0.02 -0.09 -0.04 3.06 2.93 3injB1 PHE 386 HD2 0.02 0.04 -0.37 -0.04 7.28 6.93 3injB1 PHE 386 HE2 0.03 0.02 -0.20 -0.04 7.38 7.19 3injB1 PHE 386 HZ 0.03 0.13 0.03 -0.04 7.32 7.47 3injB1 GLY 387 H 0.17 0.67 0.30 -0.55 8.43 9.02 3injB1 GLY 387 HA2 0.16 0.15 0.98 -0.51 4.01 4.79 3injB1 GLY 387 HA3 0.16 0.01 0.34 -0.51 4.01 4.01 3injB1 ASP 388 H 0.29 0.12 0.17 -0.55 8.40 8.44 3injB1 ASP 388 HA 0.04 -0.03 0.38 -0.75 4.63 4.26 3injB1 ASP 388 HB2 0.09 0.11 -0.12 -0.04 2.71 2.74 3injB1 ASP 388 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 3injB1 VAL 389 H 0.07 0.47 -0.09 -0.55 8.24 8.14 3injB1 VAL 389 HA 0.00 0.10 0.54 -0.75 4.13 4.01 3injB1 VAL 389 HB -0.03 -0.02 -0.28 -0.04 2.12 1.75 3injB1 VAL 389 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.61 3injB1 VAL 389 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.75 3injB1 GLN 390 H -0.02 0.17 0.17 -0.55 8.47 8.25 3injB1 GLN 390 HA 0.01 0.16 0.85 -0.75 4.36 4.63 3injB1 GLN 390 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 3injB1 GLN 390 HB3 0.01 -0.05 0.07 -0.04 2.02 2.02 3injB1 GLN 390 HG2 0.00 0.15 -0.12 -0.04 2.40 2.40 3injB1 GLN 390 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 3injB1 GLN 390 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.83 3injB1 GLN 390 HE22 0.00 0.10 -0.03 -0.04 7.69 7.72 3injB1 ASP 391 H 0.05 0.15 0.13 -0.55 8.40 8.18 3injB1 ASP 391 HA 0.04 0.15 0.19 -0.75 4.63 4.26 3injB1 ASP 391 HB2 0.06 -0.08 0.07 -0.04 2.71 2.72 3injB1 ASP 391 HB3 0.07 0.14 0.06 -0.04 2.70 2.93 3injB1 GLY 392 H 0.02 -0.07 -0.52 -0.55 8.43 7.31 3injB1 GLY 392 HA2 0.02 0.14 0.41 -0.51 4.01 4.06 3injB1 GLY 392 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 3injB1 MET 393 H -0.00 0.38 -0.10 -0.55 8.47 8.19 3injB1 MET 393 HA -0.01 0.05 0.41 -0.75 4.52 4.22 3injB1 MET 393 HB2 -0.04 0.09 0.09 -0.04 2.15 2.25 3injB1 MET 393 HB3 -0.06 -0.13 0.05 -0.04 2.03 1.85 3injB1 MET 393 HG2 -0.03 0.15 0.10 -0.04 2.63 2.80 3injB1 MET 393 HG3 -0.02 -0.08 0.10 -0.04 2.56 2.52 3injB1 MET 393 HE3 -0.01 0.06 -0.03 -0.04 2.10 2.08 3injB1 THR 394 H -0.01 0.16 0.18 -0.55 8.28 8.06 3injB1 THR 394 HA 0.04 0.13 0.49 -0.75 4.39 4.28 3injB1 THR 394 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 3injB1 THR 394 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 3injB1 ILE 395 H -0.05 0.08 -0.17 -0.55 8.25 7.57 3injB1 ILE 395 HA -0.08 0.13 0.33 -0.75 4.18 3.81 3injB1 ILE 395 HB -0.14 0.08 0.02 -0.04 1.89 1.80 3injB1 ILE 395 HG12 -0.18 -0.11 -0.03 -0.04 1.49 1.13 3injB1 ILE 395 HG13 -0.14 0.08 -0.30 -0.04 1.21 0.81 3injB1 ILE 395 HG23 -0.13 -0.02 -0.01 -0.04 0.93 0.73 3injB1 ILE 395 HD13 -0.57 0.00 -0.07 -0.04 0.88 0.20 3injB1 ALA 396 H -0.03 0.21 -0.71 -0.55 8.40 7.32 3injB1 ALA 396 HA -0.04 0.19 0.70 -0.75 4.34 4.43 3injB1 ALA 396 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 3injB1 LYS 397 H 0.01 0.25 -0.22 -0.55 8.42 7.91 3injB1 LYS 397 HA 0.07 0.21 0.95 -0.75 4.32 4.81 3injB1 LYS 397 HB2 0.05 -0.05 0.07 -0.04 1.87 1.89 3injB1 LYS 397 HB3 0.05 -0.11 0.04 -0.04 1.79 1.73 3injB1 LYS 397 HG2 0.04 0.14 -0.18 -0.04 1.46 1.42 3injB1 LYS 397 HG3 0.02 0.30 -0.23 -0.04 1.46 1.51 3injB1 LYS 397 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 3injB1 LYS 397 HD3 0.02 -0.11 -0.07 -0.04 1.68 1.48 3injB1 LYS 397 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.87 3injB1 LYS 397 HE3 0.03 -0.09 0.01 -0.04 2.99 2.90 3injB1 GLU 398 H 0.02 0.51 0.21 -0.55 8.60 8.79 3injB1 GLU 398 HA 0.14 0.06 0.81 -0.75 4.29 4.54 3injB1 GLU 398 HB2 0.08 0.06 0.05 -0.04 2.09 2.24 3injB1 GLU 398 HB3 0.12 0.00 -0.03 -0.04 1.99 2.04 3injB1 GLU 398 HG2 0.11 -0.02 -0.03 -0.04 2.34 2.36 3injB1 GLU 398 HG3 0.09 0.00 -0.03 -0.04 2.34 2.37 3injB1 GLU 399 H 0.07 0.04 0.17 -0.55 8.60 8.33 3injB1 GLU 399 HA -0.10 0.11 0.59 -0.75 4.29 4.14 3injB1 GLU 399 HB2 -0.18 0.12 0.26 -0.04 2.09 2.25 3injB1 GLU 399 HB3 -0.03 -0.11 0.22 -0.04 1.99 2.03 3injB1 GLU 399 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.11 3injB1 GLU 399 HG3 0.03 0.10 0.13 -0.04 2.34 2.56 3injB1 ILE 400 H -0.15 0.18 0.28 -0.55 8.25 8.01 3injB1 ILE 400 HA -0.53 0.12 0.61 -0.75 4.18 3.63 3injB1 ILE 400 HB -0.12 0.03 0.14 -0.04 1.89 1.89 3injB1 ILE 400 HG12 -0.96 -0.08 -0.05 -0.04 1.49 0.36 3injB1 ILE 400 HG13 -0.41 0.22 0.06 -0.04 1.21 1.05 3injB1 ILE 400 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 3injB1 ILE 400 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.74 3injB1 PHE 401 H 0.09 0.07 0.12 -0.55 8.34 8.07 3injB1 PHE 401 HA -0.03 0.19 0.35 -0.75 4.62 4.39 3injB1 PHE 401 HB2 0.03 -0.05 -0.47 -0.04 3.15 2.62 3injB1 PHE 401 HB3 0.12 0.03 0.17 -0.04 3.06 3.34 3injB1 PHE 401 HD2 0.15 0.03 0.00 -0.04 7.28 7.42 3injB1 PHE 401 HE2 -0.57 -0.08 -0.33 -0.04 7.38 6.36 3injB1 PHE 401 HZ -0.35 -0.05 -0.22 -0.04 7.32 6.66 3injB1 GLY 402 H -0.03 0.12 -0.01 -0.55 8.43 7.97 3injB1 GLY 402 HA2 -0.01 0.35 0.65 -0.51 4.01 4.49 3injB1 GLY 402 HA3 0.04 -0.02 0.18 -0.51 4.01 3.70 3injB1 PRO 403 HA -0.18 0.12 0.34 -0.51 4.44 4.21 3injB1 PRO 403 HB2 0.32 -0.04 0.17 -0.04 2.28 2.69 3injB1 PRO 403 HB3 0.39 0.02 0.00 -0.04 2.02 2.39 3injB1 PRO 403 HG2 0.13 0.08 -0.07 -0.04 2.03 2.12 3injB1 PRO 403 HG3 0.10 0.07 0.01 -0.04 2.03 2.16 3injB1 PRO 403 HD2 0.07 0.05 -0.04 -0.04 3.68 3.72 3injB1 PRO 403 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 3injB1 VAL 404 H -0.16 0.56 -0.22 -0.55 8.24 7.87 3injB1 VAL 404 HA 0.03 0.20 0.92 -0.75 4.13 4.53 3injB1 VAL 404 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 3injB1 VAL 404 HG13 0.30 -0.01 -0.21 -0.04 0.97 1.01 3injB1 VAL 404 HG23 0.10 -0.01 -0.29 -0.04 0.95 0.71 3injB1 MET 405 H -0.00 0.81 0.33 -0.55 8.47 9.06 3injB1 MET 405 HA -0.16 0.18 0.83 -0.75 4.52 4.61 3injB1 MET 405 HB2 -0.25 0.01 -0.03 -0.04 2.15 1.84 3injB1 MET 405 HB3 0.07 -0.07 0.15 -0.04 2.03 2.13 3injB1 MET 405 HG2 0.03 -0.03 -0.34 -0.04 2.63 2.24 3injB1 MET 405 HG3 -0.07 0.07 -0.03 -0.04 2.56 2.49 3injB1 MET 405 HE3 0.12 0.02 -0.17 -0.04 2.10 2.02 3injB1 GLN 406 H -0.05 0.25 0.15 -0.55 8.47 8.28 3injB1 GLN 406 HA 0.09 0.18 0.98 -0.75 4.36 4.85 3injB1 GLN 406 HB2 -0.06 0.37 0.22 -0.04 2.15 2.64 3injB1 GLN 406 HB3 -0.06 -0.11 -0.08 -0.04 2.02 1.73 3injB1 GLN 406 HG2 -0.06 0.14 -0.18 -0.04 2.40 2.26 3injB1 GLN 406 HG3 -0.01 -0.11 -0.14 -0.04 2.39 2.08 3injB1 GLN 406 HE21 -0.07 0.08 0.07 -0.04 6.97 7.01 3injB1 GLN 406 HE22 -0.06 0.47 0.21 -0.04 7.69 8.26 3injB1 ILE 407 H 0.08 0.66 0.26 -0.55 8.25 8.71 3injB1 ILE 407 HA -0.02 0.32 1.19 -0.75 4.18 4.91 3injB1 ILE 407 HB 0.10 -0.13 0.18 -0.04 1.89 2.00 3injB1 ILE 407 HG12 0.08 0.06 -0.25 -0.04 1.49 1.35 3injB1 ILE 407 HG13 0.08 0.10 -0.22 -0.04 1.21 1.13 3injB1 ILE 407 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 3injB1 ILE 407 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.80 3injB1 LEU 408 H -0.07 0.84 0.33 -0.55 8.37 8.91 3injB1 LEU 408 HA 0.04 0.17 0.96 -0.75 4.35 4.76 3injB1 LEU 408 HB2 -0.55 -0.06 -0.14 -0.04 1.64 0.85 3injB1 LEU 408 HB3 -0.08 0.01 0.02 -0.04 1.64 1.54 3injB1 LEU 408 HG -0.13 0.01 -0.39 -0.04 1.64 1.09 3injB1 LEU 408 HD13 -0.47 0.01 -0.37 -0.04 0.93 0.06 3injB1 LEU 408 HD23 -0.22 0.01 -0.26 -0.04 0.89 0.38 3injB1 LYS 409 H 0.05 0.27 0.21 -0.55 8.42 8.39 3injB1 LYS 409 HA 0.16 0.33 0.99 -0.75 4.32 5.04 3injB1 LYS 409 HB2 -0.52 -0.01 0.02 -0.04 1.87 1.31 3injB1 LYS 409 HB3 -0.15 0.00 0.11 -0.04 1.79 1.71 3injB1 LYS 409 HG2 -0.13 -0.04 -0.02 -0.04 1.46 1.24 3injB1 LYS 409 HG3 -0.22 0.03 0.06 -0.04 1.46 1.29 3injB1 LYS 409 HD2 -0.21 0.00 -0.01 -0.04 1.69 1.43 3injB1 LYS 409 HD3 -0.23 -0.03 0.04 -0.04 1.68 1.42 3injB1 LYS 409 HE2 -1.80 -0.02 -0.01 -0.04 2.99 1.12 3injB1 LYS 409 HE3 -0.66 0.02 0.01 -0.04 2.99 2.32 3injB1 PHE 410 H -0.00 0.45 0.18 -0.55 8.34 8.42 3injB1 PHE 410 HA 0.06 0.20 0.70 -0.75 4.62 4.82 3injB1 PHE 410 HB2 0.06 -0.08 0.03 -0.04 3.15 3.11 3injB1 PHE 410 HB3 0.21 0.12 -0.28 -0.04 3.06 3.07 3injB1 PHE 410 HD2 0.11 -0.01 -0.41 -0.04 7.28 6.93 3injB1 PHE 410 HE2 0.04 0.05 -0.47 -0.04 7.38 6.97 3injB1 PHE 410 HZ 0.04 -0.05 -0.28 -0.04 7.32 6.99 3injB1 LYS 411 H 0.18 0.11 0.16 -0.55 8.42 8.32 3injB1 LYS 411 HA -0.14 0.12 1.11 -0.75 4.32 4.66 3injB1 LYS 411 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 3injB1 LYS 411 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 3injB1 LYS 411 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 3injB1 LYS 411 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.40 3injB1 LYS 411 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 3injB1 LYS 411 HD3 0.00 0.04 0.02 -0.04 1.68 1.69 3injB1 LYS 411 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3injB1 LYS 411 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.89 3injB1 THR 412 H 0.18 0.07 0.19 -0.55 8.28 8.16 3injB1 THR 412 HA 0.10 0.33 1.02 -0.75 4.39 5.08 3injB1 THR 412 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 3injB1 THR 412 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 3injB1 ILE 413 H 0.03 0.21 0.19 -0.55 8.25 8.13 3injB1 ILE 413 HA 0.04 0.14 0.46 -0.75 4.18 4.06 3injB1 ILE 413 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 3injB1 ILE 413 HG12 -0.12 0.06 -0.02 -0.04 1.49 1.37 3injB1 ILE 413 HG13 -0.03 -0.00 0.03 -0.04 1.21 1.17 3injB1 ILE 413 HG23 -0.30 0.02 -0.03 -0.04 0.93 0.58 3injB1 ILE 413 HD13 -0.34 0.02 -0.00 -0.04 0.88 0.52 3injB1 GLU 414 H -0.01 0.05 -0.04 -0.55 8.60 8.04 3injB1 GLU 414 HA 0.07 0.19 0.46 -0.75 4.29 4.26 3injB1 GLU 414 HB2 0.02 -0.08 0.07 -0.04 2.09 2.06 3injB1 GLU 414 HB3 0.04 0.12 -0.01 -0.04 1.99 2.09 3injB1 GLU 414 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 3injB1 GLU 414 HG3 0.07 0.08 0.00 -0.04 2.34 2.45 3injB1 GLU 415 H 0.03 -0.05 -0.24 -0.55 8.60 7.79 3injB1 GLU 415 HA 0.00 0.14 0.38 -0.75 4.29 4.06 3injB1 GLU 415 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 3injB1 GLU 415 HB3 0.11 -0.10 0.16 -0.04 1.99 2.12 3injB1 GLU 415 HG2 0.04 0.09 -0.34 -0.04 2.34 2.09 3injB1 GLU 415 HG3 0.05 0.09 0.03 -0.04 2.34 2.48 3injB1 VAL 416 H -0.10 0.28 -0.37 -0.55 8.24 7.50 3injB1 VAL 416 HA -0.44 0.05 0.18 -0.75 4.13 3.17 3injB1 VAL 416 HB -1.01 0.02 0.00 -0.04 2.12 1.09 3injB1 VAL 416 HG13 -0.36 0.06 -0.10 -0.04 0.97 0.53 3injB1 VAL 416 HG23 -1.26 0.00 -0.12 -0.04 0.95 -0.46 3injB1 VAL 417 H -0.12 0.39 -0.17 -0.55 8.24 7.80 3injB1 VAL 417 HA -0.13 0.05 0.40 -0.75 4.13 3.69 3injB1 VAL 417 HB 0.03 0.05 0.13 -0.04 2.12 2.29 3injB1 VAL 417 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 3injB1 VAL 417 HG23 0.17 0.04 0.01 -0.04 0.95 1.13 3injB1 GLY 418 H -0.06 0.35 -0.25 -0.55 8.43 7.93 3injB1 GLY 418 HA2 -0.04 0.08 0.39 -0.51 4.01 3.93 3injB1 GLY 418 HA3 -0.03 0.01 0.28 -0.51 4.01 3.76 3injB1 ARG 419 H -0.13 0.40 -0.06 -0.55 8.46 8.12 3injB1 ARG 419 HA -0.01 0.06 0.45 -0.75 4.34 4.09 3injB1 ARG 419 HB2 -0.30 -0.01 0.08 -0.04 1.90 1.63 3injB1 ARG 419 HB3 0.10 0.00 0.02 -0.04 1.80 1.88 3injB1 ARG 419 HG2 0.04 -0.01 0.03 -0.04 1.67 1.70 3injB1 ARG 419 HG3 -0.03 0.15 0.09 -0.04 1.67 1.84 3injB1 ARG 419 HD2 0.08 -0.08 -0.01 -0.04 3.22 3.18 3injB1 ARG 419 HD3 0.04 -0.10 -0.12 -0.04 3.22 3.00 3injB1 ALA 420 H -0.32 0.60 -0.17 -0.55 8.40 7.97 3injB1 ALA 420 HA -0.10 0.04 0.40 -0.75 4.34 3.92 3injB1 ALA 420 HB3 -0.27 -0.02 0.07 -0.04 1.41 1.14 3injB1 ASN 421 H -0.08 0.42 -0.18 -0.55 8.53 8.14 3injB1 ASN 421 HA -0.02 0.10 0.58 -0.75 4.76 4.67 3injB1 ASN 421 HB2 -0.04 0.08 0.16 -0.04 2.88 3.04 3injB1 ASN 421 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.84 3injB1 ASN 421 HD21 -0.07 0.37 0.16 -0.04 7.03 7.45 3injB1 ASN 421 HD22 -0.05 -0.09 0.02 -0.04 7.74 7.59 3injB1 ASN 422 H -0.01 0.24 -0.55 -0.55 8.53 7.67 3injB1 ASN 422 HA 0.01 0.03 0.63 -0.75 4.76 4.67 3injB1 ASN 422 HB2 0.00 0.08 0.14 -0.04 2.88 3.06 3injB1 ASN 422 HB3 0.03 0.06 0.26 -0.04 2.79 3.10 3injB1 ASN 422 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.94 3injB1 ASN 422 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3injB1 SER 423 H 0.02 0.70 0.09 -0.55 8.46 8.73 3injB1 SER 423 HA 0.04 0.06 0.70 -0.75 4.49 4.53 3injB1 SER 423 HB2 0.09 0.19 -0.21 -0.04 3.95 3.98 3injB1 SER 423 HB3 0.08 0.18 -0.03 -0.04 3.93 4.12 3injB1 THR 424 H -0.06 0.15 0.18 -0.55 8.28 7.99 3injB1 THR 424 HA -0.05 0.22 0.87 -0.75 4.39 4.68 3injB1 THR 424 HB -0.15 -0.05 0.17 -0.04 4.32 4.25 3injB1 THR 424 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 3injB1 TYR 425 H 0.07 0.05 -0.09 -0.55 8.29 7.76 3injB1 TYR 425 HA 0.02 0.07 0.69 -0.75 4.56 4.58 3injB1 TYR 425 HB2 0.03 0.14 0.03 -0.04 3.06 3.21 3injB1 TYR 425 HB3 0.03 -0.19 0.13 -0.04 2.98 2.91 3injB1 TYR 425 HD2 0.03 0.15 -0.14 -0.04 7.15 7.14 3injB1 TYR 425 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 3injB1 GLY 426 H 0.17 0.01 0.20 -0.55 8.43 8.26 3injB1 GLY 426 HA2 0.01 0.23 0.51 -0.51 4.01 4.24 3injB1 GLY 426 HA3 0.06 0.13 0.29 -0.51 4.01 3.98 3injB1 LEU 427 H 0.03 0.04 0.25 -0.55 8.37 8.14 3injB1 LEU 427 HA -0.12 0.11 0.56 -0.75 4.35 4.14 3injB1 LEU 427 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 3injB1 LEU 427 HB3 0.03 -0.06 0.17 -0.04 1.64 1.74 3injB1 LEU 427 HG 0.05 -0.03 -0.26 -0.04 1.64 1.35 3injB1 LEU 427 HD13 -0.28 0.05 -0.15 -0.04 0.93 0.50 3injB1 LEU 427 HD23 0.23 0.07 -0.36 -0.04 0.89 0.79 3injB1 ALA 428 H -0.03 0.15 0.18 -0.55 8.40 8.15 3injB1 ALA 428 HA -0.36 0.19 0.82 -0.75 4.34 4.23 3injB1 ALA 428 HB3 -0.19 0.00 -0.02 -0.04 1.41 1.16 3injB1 ALA 429 H -0.32 0.53 0.38 -0.55 8.40 8.45 3injB1 ALA 429 HA 0.14 0.19 0.53 -0.75 4.34 4.45 3injB1 ALA 429 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 3injB1 ALA 430 H 0.25 0.63 0.44 -0.55 8.40 9.18 3injB1 ALA 430 HA 0.18 0.29 0.93 -0.75 4.34 4.99 3injB1 ALA 430 HB3 0.57 -0.03 0.05 -0.04 1.41 1.96 3injB1 VAL 431 H 0.10 0.62 0.38 -0.55 8.24 8.79 3injB1 VAL 431 HA 0.21 0.23 1.00 -0.75 4.13 4.81 3injB1 VAL 431 HB 0.04 0.03 0.14 -0.04 2.12 2.30 3injB1 VAL 431 HG13 0.09 -0.04 -0.22 -0.04 0.97 0.77 3injB1 VAL 431 HG23 0.05 0.01 -0.26 -0.04 0.95 0.70 3injB1 PHE 432 H 0.41 0.81 0.37 -0.55 8.34 9.38 3injB1 PHE 432 HA 0.18 0.10 1.05 -0.75 4.62 5.19 3injB1 PHE 432 HB2 0.15 0.05 0.20 -0.04 3.15 3.51 3injB1 PHE 432 HB3 0.19 -0.07 0.02 -0.04 3.06 3.15 3injB1 PHE 432 HD2 0.23 -0.00 -0.21 -0.04 7.28 7.26 3injB1 PHE 432 HE2 -0.01 0.09 -0.30 -0.04 7.38 7.13 3injB1 PHE 432 HZ 0.00 0.01 -0.41 -0.04 7.32 6.88 3injB1 THR 433 H 0.14 0.42 0.15 -0.55 8.28 8.45 3injB1 THR 433 HA 0.15 0.03 0.40 -0.75 4.39 4.22 3injB1 THR 433 HB 0.13 0.10 -0.24 -0.04 4.32 4.27 3injB1 THR 433 HG23 0.07 0.03 -0.30 -0.04 1.22 0.99 3injB1 LYS 434 H 0.09 0.17 0.06 -0.55 8.42 8.18 3injB1 LYS 434 HA 0.06 0.24 0.81 -0.75 4.32 4.68 3injB1 LYS 434 HB2 0.06 -0.00 0.09 -0.04 1.87 1.98 3injB1 LYS 434 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 3injB1 LYS 434 HG2 0.07 0.00 -0.01 -0.04 1.46 1.48 3injB1 LYS 434 HG3 0.09 0.14 0.04 -0.04 1.46 1.70 3injB1 LYS 434 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 3injB1 LYS 434 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 3injB1 LYS 434 HE2 0.08 -0.12 -0.06 -0.04 2.99 2.86 3injB1 LYS 434 HE3 0.08 0.12 -0.18 -0.04 2.99 2.97 3injB1 ASP 435 H 0.06 -0.05 -0.10 -0.55 8.40 7.76 3injB1 ASP 435 HA 0.03 0.17 0.57 -0.75 4.63 4.65 3injB1 ASP 435 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 3injB1 ASP 435 HB3 0.04 -0.08 0.10 -0.04 2.70 2.72 3injB1 LEU 436 H 0.03 0.25 0.20 -0.55 8.37 8.30 3injB1 LEU 436 HA 0.03 0.15 0.41 -0.75 4.35 4.18 3injB1 LEU 436 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3injB1 LEU 436 HB3 0.02 -0.09 0.17 -0.04 1.64 1.70 3injB1 LEU 436 HG 0.02 -0.02 -0.23 -0.04 1.64 1.38 3injB1 LEU 436 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 3injB1 LEU 436 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 3injB1 ASP 437 H 0.03 0.12 -0.04 -0.55 8.40 7.96 3injB1 ASP 437 HA 0.05 0.14 0.33 -0.75 4.63 4.40 3injB1 ASP 437 HB2 0.02 -0.06 0.07 -0.04 2.71 2.71 3injB1 ASP 437 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 3injB1 LYS 438 H 0.03 0.03 -0.40 -0.55 8.42 7.53 3injB1 LYS 438 HA 0.03 0.08 0.42 -0.75 4.32 4.10 3injB1 LYS 438 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 3injB1 LYS 438 HB3 0.04 0.02 -0.04 -0.04 1.79 1.77 3injB1 LYS 438 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 3injB1 LYS 438 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 3injB1 LYS 438 HD2 0.04 -0.07 0.02 -0.04 1.69 1.65 3injB1 LYS 438 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 3injB1 LYS 438 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 3injB1 LYS 438 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3injB1 ALA 439 H 0.05 0.48 -0.17 -0.55 8.40 8.21 3injB1 ALA 439 HA 0.06 0.02 0.40 -0.75 4.34 4.06 3injB1 ALA 439 HB3 0.03 0.03 0.01 -0.04 1.41 1.45 3injB1 ASN 440 H 0.05 0.50 -0.11 -0.55 8.53 8.43 3injB1 ASN 440 HA 0.02 0.11 0.57 -0.75 4.76 4.70 3injB1 ASN 440 HB2 0.05 -0.00 0.08 -0.04 2.88 2.97 3injB1 ASN 440 HB3 0.02 0.02 -0.02 -0.04 2.79 2.77 3injB1 ASN 440 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 3injB1 ASN 440 HD22 0.02 -0.06 -0.09 -0.04 7.74 7.58 3injB1 TYR 441 H 0.16 0.49 -0.14 -0.55 8.29 8.25 3injB1 TYR 441 HA -0.01 0.06 0.44 -0.75 4.56 4.29 3injB1 TYR 441 HB2 0.00 0.02 0.11 -0.04 3.06 3.15 3injB1 TYR 441 HB3 0.00 -0.00 0.19 -0.04 2.98 3.13 3injB1 TYR 441 HD2 -0.01 0.03 -0.22 -0.04 7.15 6.91 3injB1 TYR 441 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 3injB1 LEU 442 H 0.20 0.51 -0.14 -0.55 8.37 8.39 3injB1 LEU 442 HA 0.11 0.03 0.35 -0.75 4.35 4.08 3injB1 LEU 442 HB2 0.08 0.07 0.08 -0.04 1.64 1.84 3injB1 LEU 442 HB3 0.05 0.02 -0.06 -0.04 1.64 1.60 3injB1 LEU 442 HG 0.23 -0.03 0.03 -0.04 1.64 1.83 3injB1 LEU 442 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.85 3injB1 LEU 442 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 3injB1 SER 443 H 0.01 0.47 -0.19 -0.55 8.46 8.21 3injB1 SER 443 HA -0.06 0.03 0.33 -0.75 4.49 4.03 3injB1 SER 443 HB2 -0.06 0.01 0.01 -0.04 3.95 3.87 3injB1 SER 443 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.90 3injB1 GLN 444 H -0.06 0.33 -0.30 -0.55 8.47 7.90 3injB1 GLN 444 HA -0.07 0.08 0.54 -0.75 4.36 4.15 3injB1 GLN 444 HB2 -0.07 -0.05 0.10 -0.04 2.15 2.08 3injB1 GLN 444 HB3 -0.13 0.11 0.14 -0.04 2.02 2.10 3injB1 GLN 444 HG2 -0.13 0.01 -0.32 -0.04 2.40 1.92 3injB1 GLN 444 HG3 -0.07 -0.00 0.01 -0.04 2.39 2.28 3injB1 GLN 444 HE21 -0.08 -0.08 -0.03 -0.04 6.97 6.74 3injB1 GLN 444 HE22 -0.18 0.03 -0.04 -0.04 7.69 7.45 3injB1 ALA 445 H -0.16 0.28 -0.19 -0.55 8.40 7.79 3injB1 ALA 445 HA -0.14 0.05 0.28 -0.75 4.34 3.78 3injB1 ALA 445 HB3 -0.27 -0.05 0.05 -0.04 1.41 1.10 3injB1 LEU 446 H -0.10 0.42 -0.24 -0.55 8.37 7.91 3injB1 LEU 446 HA -0.09 -0.02 0.48 -0.75 4.35 3.96 3injB1 LEU 446 HB2 -0.12 0.10 0.04 -0.04 1.64 1.62 3injB1 LEU 446 HB3 -0.13 -0.03 -0.16 -0.04 1.64 1.29 3injB1 LEU 446 HG -0.06 -0.01 -0.01 -0.04 1.64 1.51 3injB1 LEU 446 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 3injB1 LEU 446 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.69 3injB1 GLN 447 H -0.09 0.12 0.10 -0.55 8.47 8.05 3injB1 GLN 447 HA -0.15 0.16 0.58 -0.75 4.36 4.19 3injB1 GLN 447 HB2 -0.02 0.02 0.27 -0.04 2.15 2.38 3injB1 GLN 447 HB3 0.10 -0.04 0.15 -0.04 2.02 2.19 3injB1 GLN 447 HG2 0.06 -0.02 0.01 -0.04 2.40 2.42 3injB1 GLN 447 HG3 -0.02 0.12 0.00 -0.04 2.39 2.45 3injB1 GLN 447 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.90 3injB1 GLN 447 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 3injB1 ALA 448 H -0.65 0.54 -0.03 -0.55 8.40 7.71 3injB1 ALA 448 HA -0.45 0.19 0.64 -0.75 4.34 3.96 3injB1 ALA 448 HB3 -0.27 -0.02 -0.50 -0.04 1.41 0.57 3injB1 GLY 449 H -0.35 0.35 0.10 -0.55 8.43 7.99 3injB1 GLY 449 HA2 -0.18 -0.02 0.35 -0.51 4.01 3.64 3injB1 GLY 449 HA3 -0.28 0.43 0.53 -0.51 4.01 4.17 3injB1 THR 450 H -0.48 0.24 0.10 -0.55 8.28 7.60 3injB1 THR 450 HA -0.46 0.22 0.86 -0.75 4.39 4.26 3injB1 THR 450 HB -0.88 -0.11 0.13 -0.04 4.32 3.41 3injB1 THR 450 HG23 -1.37 -0.02 -0.18 -0.04 1.22 -0.40 3injB1 VAL 451 H -0.43 0.25 0.06 -0.55 8.24 7.57 3injB1 VAL 451 HA -0.35 0.31 0.96 -0.75 4.13 4.30 3injB1 VAL 451 HB -0.19 -0.02 0.11 -0.04 2.12 1.98 3injB1 VAL 451 HG13 -0.08 -0.04 -0.27 -0.04 0.97 0.54 3injB1 VAL 451 HG23 -0.22 0.06 -0.18 -0.04 0.95 0.56 3injB1 TRP 452 H -0.11 0.63 0.36 -0.55 7.97 8.31 3injB1 TRP 452 HA -0.11 0.15 0.79 -0.75 4.62 4.69 3injB1 TRP 452 HB2 -0.19 0.04 0.14 -0.04 3.23 3.18 3injB1 TRP 452 HB3 -0.10 -0.03 -0.25 -0.04 3.23 2.80 3injB1 TRP 452 HD1 -0.13 0.06 -0.07 -0.04 7.22 7.05 3injB1 TRP 452 HE1 -0.31 0.53 -0.01 -0.04 10.20 10.36 3injB1 TRP 452 HE3 -1.02 0.11 -0.07 -0.04 7.59 6.57 3injB1 TRP 452 HZ2 -1.12 0.12 -0.25 -0.04 7.44 6.15 3injB1 TRP 452 HZ3 -0.69 0.17 -0.07 -0.04 7.13 6.50 3injB1 TRP 452 HH2 -0.07 0.04 -0.10 -0.04 7.19 7.02 3injB1 VAL 453 H 0.11 0.24 0.10 -0.55 8.24 8.15 3injB1 VAL 453 HA -0.05 0.25 1.15 -0.75 4.13 4.73 3injB1 VAL 453 HB 0.01 0.01 0.14 -0.04 2.12 2.24 3injB1 VAL 453 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 3injB1 VAL 453 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 3injB1 ASN 454 H -0.54 0.63 0.31 -0.55 8.53 8.38 3injB1 ASN 454 HA -1.03 -0.08 0.35 -0.75 4.76 3.25 3injB1 ASN 454 HB2 0.02 0.25 0.10 -0.04 2.88 3.21 3injB1 ASN 454 HB3 0.20 -0.04 0.26 -0.04 2.79 3.17 3injB1 ASN 454 HD21 0.06 0.36 0.12 -0.04 7.03 7.52 3injB1 ASN 454 HD22 0.02 0.04 -0.02 -0.04 7.74 7.75 3injB1 CYS 455 H -0.27 0.19 -0.34 -0.55 8.50 7.53 3injB1 CYS 455 HA 0.19 0.11 0.32 -0.75 4.58 4.44 3injB1 CYS 455 HB2 0.03 -0.03 0.07 -0.04 2.97 3.01 3injB1 CYS 455 HB3 0.21 0.16 -0.06 -0.04 2.97 3.23 3injB1 TYR 456 H -0.05 0.35 0.07 -0.55 8.29 8.11 3injB1 TYR 456 HA -0.72 0.07 0.42 -0.75 4.56 3.58 3injB1 TYR 456 HB2 0.12 -0.00 -0.37 -0.04 3.06 2.76 3injB1 TYR 456 HB3 -0.07 0.05 -0.14 -0.04 2.98 2.77 3injB1 TYR 456 HD2 -0.05 0.02 -0.12 -0.04 7.15 6.96 3injB1 TYR 456 HE2 0.21 0.07 -0.14 -0.04 6.85 6.95 3injB1 ASP 457 H -3.30 0.19 0.01 -0.55 8.40 4.75 3injB1 ASP 457 HA -0.83 0.04 0.18 -0.75 4.63 3.27 3injB1 ASP 457 HB2 -0.22 0.15 -0.37 -0.04 2.71 2.23 3injB1 ASP 457 HB3 -0.17 -0.02 0.13 -0.04 2.70 2.60 3injB1 VAL 458 H -1.68 0.01 -0.44 -0.55 8.24 5.58 3injB1 VAL 458 HA -0.06 0.17 0.71 -0.75 4.13 4.20 3injB1 VAL 458 HB -0.03 -0.04 0.02 -0.04 2.12 2.03 3injB1 VAL 458 HG13 0.06 0.01 -0.18 -0.04 0.97 0.83 3injB1 VAL 458 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.58 3injB1 PHE 459 H 0.29 0.27 0.09 -0.55 8.34 8.44 3injB1 PHE 459 HA 0.15 0.22 0.83 -0.75 4.62 5.06 3injB1 PHE 459 HB2 0.05 -0.02 -0.03 -0.04 3.15 3.11 3injB1 PHE 459 HB3 0.07 0.03 -0.11 -0.04 3.06 3.01 3injB1 PHE 459 HD2 -0.09 0.17 -0.19 -0.04 7.28 7.12 3injB1 PHE 459 HE2 -1.10 -0.01 -0.14 -0.04 7.38 6.09 3injB1 PHE 459 HZ -0.06 -0.06 -0.14 -0.04 7.32 7.02 3injB1 GLY 460 H 0.10 0.42 0.16 -0.55 8.43 8.56 3injB1 GLY 460 HA2 0.05 0.16 0.59 -0.51 4.01 4.29 3injB1 GLY 460 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 3injB1 ALA 461 H -0.08 0.21 0.07 -0.55 8.40 8.05 3injB1 ALA 461 HA -0.25 0.11 0.40 -0.75 4.34 3.84 3injB1 ALA 461 HB3 -0.25 0.03 0.01 -0.04 1.41 1.15 3injB1 GLN 462 H -0.25 -0.04 -0.52 -0.55 8.47 7.12 3injB1 GLN 462 HA -0.57 0.11 0.54 -0.75 4.36 3.68 3injB1 GLN 462 HB2 -0.06 -0.00 -0.03 -0.04 2.15 2.02 3injB1 GLN 462 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 3injB1 GLN 462 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 3injB1 GLN 462 HG3 -0.06 0.05 -0.07 -0.04 2.39 2.28 3injB1 GLN 462 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3injB1 GLN 462 HE22 0.05 0.08 -0.04 -0.04 7.69 7.73 3injB1 SER 463 H -0.10 0.33 -0.22 -0.55 8.46 7.93 3injB1 SER 463 HA 0.03 0.18 0.76 -0.75 4.49 4.70 3injB1 SER 463 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.91 3injB1 SER 463 HB3 -0.02 0.15 -0.02 -0.04 3.93 4.00 3injB1 PRO 464 HA -0.02 0.36 0.30 -0.51 4.44 4.58 3injB1 PRO 464 HB2 -0.23 0.03 -0.09 -0.04 2.28 1.94 3injB1 PRO 464 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.89 3injB1 PRO 464 HG2 -0.24 0.06 0.05 -0.04 2.03 1.87 3injB1 PRO 464 HG3 -0.63 -0.01 0.05 -0.04 2.03 1.40 3injB1 PRO 464 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 3injB1 PRO 464 HD3 0.18 0.09 0.19 -0.04 3.65 4.06 3injB1 PHE 465 H 0.02 0.66 0.34 -0.55 8.34 8.80 3injB1 PHE 465 HA -0.11 0.16 0.73 -0.75 4.62 4.65 3injB1 PHE 465 HB2 0.01 0.07 -0.15 -0.04 3.15 3.03 3injB1 PHE 465 HB3 -0.11 -0.07 0.01 -0.04 3.06 2.85 3injB1 PHE 465 HD2 0.09 0.03 -0.14 -0.04 7.28 7.22 3injB1 PHE 465 HE2 0.15 -0.04 -0.11 -0.04 7.38 7.34 3injB1 PHE 465 HZ 0.32 -0.11 -0.15 -0.04 7.32 7.34 3injB1 GLY 466 H -0.71 0.32 0.15 -0.55 8.43 7.64 3injB1 GLY 466 HA2 -0.17 -0.04 0.34 -0.51 4.01 3.63 3injB1 GLY 466 HA3 -0.11 0.28 0.56 -0.51 4.01 4.23 3injB1 GLY 467 H -0.05 0.18 0.00 -0.55 8.43 8.02 3injB1 GLY 467 HA2 -0.08 0.05 0.48 -0.51 4.01 3.96 3injB1 GLY 467 HA3 0.00 -0.04 -0.09 -0.51 4.01 3.37 3injB1 TYR 468 H 0.13 0.55 0.16 -0.55 8.29 8.58 3injB1 TYR 468 HA -0.06 0.15 0.69 -0.75 4.56 4.59 3injB1 TYR 468 HB2 -0.06 0.13 0.07 -0.04 3.06 3.15 3injB1 TYR 468 HB3 -0.05 -0.03 -0.04 -0.04 2.98 2.83 3injB1 TYR 468 HD2 -0.09 -0.02 -0.25 -0.04 7.15 6.74 3injB1 TYR 468 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.62 3injB1 LYS 469 H 0.00 0.12 0.08 -0.55 8.42 8.06 3injB1 LYS 469 HA -0.00 0.02 0.33 -0.75 4.32 3.92 3injB1 LYS 469 HB2 0.07 -0.01 -0.48 -0.04 1.87 1.41 3injB1 LYS 469 HB3 0.01 0.09 0.15 -0.04 1.79 2.00 3injB1 LYS 469 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 3injB1 LYS 469 HG3 0.12 -0.06 -0.20 -0.04 1.46 1.28 3injB1 LYS 469 HD2 0.05 0.27 -0.20 -0.04 1.69 1.76 3injB1 LYS 469 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 3injB1 LYS 469 HE2 0.03 -0.12 0.07 -0.04 2.99 2.93 3injB1 LYS 469 HE3 0.08 -0.05 0.06 -0.04 2.99 3.04 3injB1 MET 470 H -0.00 0.72 0.35 -0.55 8.47 8.99 3injB1 MET 470 HA 0.00 0.15 0.63 -0.75 4.52 4.55 3injB1 MET 470 HB2 -0.16 0.08 0.08 -0.04 2.15 2.10 3injB1 MET 470 HB3 -0.07 -0.12 0.18 -0.04 2.03 1.99 3injB1 MET 470 HG2 -0.04 0.01 -0.08 -0.04 2.63 2.48 3injB1 MET 470 HG3 -0.08 0.08 0.12 -0.04 2.56 2.64 3injB1 MET 470 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 3injB1 SER 471 H 0.09 0.56 -0.30 -0.55 8.46 8.26 3injB1 SER 471 HA 0.21 0.08 0.68 -0.75 4.49 4.71 3injB1 SER 471 HB2 0.08 0.24 -0.04 -0.04 3.95 4.19 3injB1 SER 471 HB3 0.07 -0.02 0.13 -0.04 3.93 4.07 3injB1 GLY 472 H 0.05 0.28 -0.40 -0.55 8.43 7.82 3injB1 GLY 472 HA2 0.06 -0.07 0.09 -0.51 4.01 3.58 3injB1 GLY 472 HA3 0.06 0.21 0.88 -0.51 4.01 4.64 3injB1 SER 473 H 0.03 0.43 0.40 -0.55 8.46 8.78 3injB1 SER 473 HA -0.03 0.21 0.57 -0.75 4.49 4.49 3injB1 SER 473 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 3injB1 SER 473 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.86 3injB1 GLY 474 H -0.04 0.10 0.13 -0.55 8.43 8.08 3injB1 GLY 474 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 3injB1 GLY 474 HA3 -0.01 0.14 0.76 -0.51 4.01 4.39 3injB1 ARG 475 H 0.00 0.20 0.13 -0.55 8.46 8.24 3injB1 ARG 475 HA -0.02 0.27 0.86 -0.75 4.34 4.70 3injB1 ARG 475 HB2 0.01 -0.04 -0.06 -0.04 1.90 1.77 3injB1 ARG 475 HB3 -0.05 0.04 -0.10 -0.04 1.80 1.65 3injB1 ARG 475 HG2 -0.08 -0.11 -0.36 -0.04 1.67 1.09 3injB1 ARG 475 HG3 -0.23 -0.02 -0.15 -0.04 1.67 1.23 3injB1 ARG 475 HD2 -0.15 -0.06 -0.43 -0.04 3.22 2.54 3injB1 ARG 475 HD3 -0.09 0.16 -0.27 -0.04 3.22 2.97 3injB1 GLU 476 H 0.03 0.65 0.32 -0.55 8.60 9.05 3injB1 GLU 476 HA 0.04 0.21 0.86 -0.75 4.29 4.65 3injB1 GLU 476 HB2 0.07 0.01 0.07 -0.04 2.09 2.21 3injB1 GLU 476 HB3 -0.19 -0.06 0.04 -0.04 1.99 1.74 3injB1 GLU 476 HG2 0.11 0.11 0.03 -0.04 2.34 2.55 3injB1 GLU 476 HG3 0.11 0.07 -0.13 -0.04 2.34 2.35 3injB1 LEU 477 H -0.02 0.15 0.10 -0.55 8.37 8.05 3injB1 LEU 477 HA 0.08 0.04 0.34 -0.75 4.35 4.05 3injB1 LEU 477 HB2 -0.16 0.19 0.11 -0.04 1.64 1.74 3injB1 LEU 477 HB3 -0.22 0.02 -0.05 -0.04 1.64 1.36 3injB1 LEU 477 HG -0.98 -0.10 -0.39 -0.04 1.64 0.12 3injB1 LEU 477 HD13 -0.48 0.01 -0.15 -0.04 0.93 0.27 3injB1 LEU 477 HD23 -0.92 -0.02 0.00 -0.04 0.89 -0.09 3injB1 GLY 478 H -0.14 0.56 0.04 -0.55 8.43 8.34 3injB1 GLY 478 HA2 0.16 0.12 0.29 -0.51 4.01 4.07 3injB1 GLY 478 HA3 0.21 0.06 0.24 -0.51 4.01 4.01 3injB1 GLU 479 H 0.27 0.20 0.16 -0.55 8.60 8.68 3injB1 GLU 479 HA -0.73 0.13 0.48 -0.75 4.29 3.41 3injB1 GLU 479 HB2 0.26 0.01 0.13 -0.04 2.09 2.45 3injB1 GLU 479 HB3 -0.22 -0.02 0.08 -0.04 1.99 1.79 3injB1 GLU 479 HG2 -0.26 0.00 -0.14 -0.04 2.34 1.90 3injB1 GLU 479 HG3 -0.99 0.04 0.04 -0.04 2.34 1.39 3injB1 TYR 480 H 0.17 0.09 -0.20 -0.55 8.29 7.80 3injB1 TYR 480 HA -0.03 0.04 0.27 -0.75 4.56 4.07 3injB1 TYR 480 HB2 -0.00 0.18 -0.06 -0.04 3.06 3.13 3injB1 TYR 480 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 3injB1 TYR 480 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 3injB1 TYR 480 HE2 0.02 0.00 0.02 -0.04 6.85 6.86 3injB1 GLY 481 H 0.13 0.38 -0.76 -0.55 8.43 7.62 3injB1 GLY 481 HA2 0.07 0.24 0.30 -0.51 4.01 4.11 3injB1 GLY 481 HA3 0.12 -0.08 0.12 -0.51 4.01 3.66 3injB1 LEU 482 H -0.21 0.44 -0.55 -0.55 8.37 7.50 3injB1 LEU 482 HA -0.14 0.13 0.55 -0.75 4.35 4.13 3injB1 LEU 482 HB2 -1.18 0.09 -0.01 -0.04 1.64 0.49 3injB1 LEU 482 HB3 -0.90 0.03 -0.02 -0.04 1.64 0.71 3injB1 LEU 482 HG -0.53 0.00 -0.04 -0.04 1.64 1.03 3injB1 LEU 482 HD13 -1.45 -0.01 -0.03 -0.04 0.93 -0.60 3injB1 LEU 482 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 3injB1 GLN 483 H -0.09 0.39 -0.18 -0.55 8.47 8.04 3injB1 GLN 483 HA 0.03 0.07 0.28 -0.75 4.36 3.98 3injB1 GLN 483 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 3injB1 GLN 483 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 3injB1 GLN 483 HG2 0.09 -0.00 0.01 -0.04 2.40 2.45 3injB1 GLN 483 HG3 -0.00 0.03 0.07 -0.04 2.39 2.44 3injB1 GLN 483 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.93 3injB1 GLN 483 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 3injB1 ALA 484 H -0.06 0.20 -0.24 -0.55 8.40 7.74 3injB1 ALA 484 HA -0.14 0.09 0.39 -0.75 4.34 3.93 3injB1 ALA 484 HB3 -0.27 -0.00 0.00 -0.04 1.41 1.10 3injB1 TYR 485 H 0.00 0.40 -0.69 -0.55 8.29 7.46 3injB1 TYR 485 HA -0.02 0.09 0.73 -0.75 4.56 4.60 3injB1 TYR 485 HB2 -0.09 0.12 -0.03 -0.04 3.06 3.02 3injB1 TYR 485 HB3 -0.02 -0.03 0.12 -0.04 2.98 3.01 3injB1 TYR 485 HD2 -0.06 0.11 -0.07 -0.04 7.15 7.09 3injB1 TYR 485 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.65 3injB1 THR 486 H 0.00 0.35 -0.21 -0.55 8.28 7.87 3injB1 THR 486 HA 0.08 0.35 0.97 -0.75 4.39 5.04 3injB1 THR 486 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 3injB1 THR 486 HG23 -0.12 -0.01 -0.20 -0.04 1.22 0.84 3injB1 GLU 487 H 0.06 0.76 0.01 -0.55 8.60 8.88 3injB1 GLU 487 HA -0.01 0.10 0.83 -0.75 4.29 4.46 3injB1 GLU 487 HB2 0.04 0.02 -0.10 -0.04 2.09 2.00 3injB1 GLU 487 HB3 0.06 0.00 -0.08 -0.04 1.99 1.93 3injB1 GLU 487 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 3injB1 GLU 487 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.22 3injB1 VAL 488 H -0.03 0.15 0.12 -0.55 8.24 7.93 3injB1 VAL 488 HA 0.00 0.27 0.82 -0.75 4.13 4.47 3injB1 VAL 488 HB -0.04 -0.03 0.11 -0.04 2.12 2.12 3injB1 VAL 488 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.75 3injB1 VAL 488 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.65 3injB1 LYS 489 H 0.05 0.60 0.38 -0.55 8.42 8.90 3injB1 LYS 489 HA -0.01 0.17 1.02 -0.75 4.32 4.74 3injB1 LYS 489 HB2 0.02 0.07 -0.01 -0.04 1.87 1.90 3injB1 LYS 489 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 3injB1 LYS 489 HG2 -0.05 -0.05 -0.48 -0.04 1.46 0.84 3injB1 LYS 489 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 3injB1 LYS 489 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 3injB1 LYS 489 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 3injB1 LYS 489 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3injB1 LYS 489 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 3injB1 THR 490 H -0.06 0.18 0.16 -0.55 8.28 8.01 3injB1 THR 490 HA -0.13 0.23 0.99 -0.75 4.39 4.73 3injB1 THR 490 HB -0.10 -0.03 0.12 -0.04 4.32 4.28 3injB1 THR 490 HG23 -0.15 -0.01 -0.16 -0.04 1.22 0.86 3injB1 VAL 491 H -0.48 0.83 0.40 -0.55 8.24 8.44 3injB1 VAL 491 HA -0.26 0.16 0.94 -0.75 4.13 4.22 3injB1 VAL 491 HB -1.53 -0.03 0.11 -0.04 2.12 0.63 3injB1 VAL 491 HG13 -0.21 -0.00 -0.11 -0.04 0.97 0.61 3injB1 VAL 491 HG23 -0.16 0.02 -0.18 -0.04 0.95 0.59 3injB1 THR 492 H -0.19 0.23 0.12 -0.55 8.28 7.89 3injB1 THR 492 HA -0.20 0.28 1.10 -0.75 4.39 4.82 3injB1 THR 492 HB -0.17 -0.01 0.07 -0.04 4.32 4.17 3injB1 THR 492 HG23 -0.22 -0.01 -0.23 -0.04 1.22 0.72 3injB1 VAL 493 H 0.06 0.55 0.25 -0.55 8.24 8.55 3injB1 VAL 493 HA 0.10 0.12 0.78 -0.75 4.13 4.37 3injB1 VAL 493 HB 0.27 -0.02 0.16 -0.04 2.12 2.48 3injB1 VAL 493 HG13 0.16 0.06 -0.09 -0.04 0.97 1.06 3injB1 VAL 493 HG23 0.08 0.01 -0.18 -0.04 0.95 0.82 3injB1 LYS 494 H 0.17 0.12 0.20 -0.55 8.42 8.35 3injB1 LYS 494 HA 0.05 0.19 0.71 -0.75 4.32 4.51 3injB1 LYS 494 HB2 0.16 -0.02 0.15 -0.04 1.87 2.12 3injB1 LYS 494 HB3 0.07 -0.05 0.15 -0.04 1.79 1.93 3injB1 LYS 494 HG2 -0.04 0.04 -0.30 -0.04 1.46 1.12 3injB1 LYS 494 HG3 -0.11 0.04 0.06 -0.04 1.46 1.42 3injB1 LYS 494 HD2 0.04 -0.03 0.01 -0.04 1.69 1.68 3injB1 LYS 494 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 3injB1 LYS 494 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3injB1 LYS 494 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.88 3injB1 VAL 495 H -0.15 0.67 0.24 -0.55 8.24 8.45 3injB1 VAL 495 HA 0.01 0.21 0.80 -0.75 4.13 4.40 3injB1 VAL 495 HB -0.00 -0.02 -0.04 -0.04 2.12 2.01 3injB1 VAL 495 HG13 0.12 0.04 -0.28 -0.04 0.97 0.80 3injB1 VAL 495 HG23 -0.02 -0.02 -0.49 -0.04 0.95 0.38 3injB1 PRO 496 HA -0.04 0.06 0.41 -0.51 4.44 4.37 3injB1 PRO 496 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 3injB1 PRO 496 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 3injB1 PRO 496 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3injB1 PRO 496 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 3injB1 PRO 496 HD2 -0.02 0.09 0.14 -0.04 3.68 3.86 3injB1 PRO 496 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 3injB1 GLN 497 H -0.04 0.14 -0.26 -0.55 8.47 7.76 3injB1 GLN 497 HA -0.06 0.08 0.61 -0.75 4.36 4.24 3injB1 GLN 497 HB2 -0.03 0.10 -0.19 -0.04 2.15 1.99 3injB1 GLN 497 HB3 -0.03 -0.06 -0.02 -0.04 2.02 1.87 3injB1 GLN 497 HG2 -0.02 0.10 -0.42 -0.04 2.40 2.02 3injB1 GLN 497 HG3 -0.03 -0.00 -0.03 -0.04 2.39 2.29 3injB1 GLN 497 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3injB1 GLN 497 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 3injB1 LYS 498 H -0.05 0.09 0.04 -0.55 8.42 7.94 3injB1 LYS 498 HA -0.00 0.04 0.47 -0.75 4.32 4.07 3injB1 LYS 498 HB2 -0.01 -0.09 0.21 -0.04 1.87 1.94 3injB1 LYS 498 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 3injB1 LYS 498 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 3injB1 LYS 498 HG3 0.07 0.23 0.09 -0.04 1.46 1.81 3injB1 LYS 498 HD2 0.02 -0.10 -0.73 -0.04 1.69 0.84 3injB1 LYS 498 HD3 0.04 -0.01 -0.22 -0.04 1.68 1.45 3injB1 LYS 498 HE2 0.01 -0.10 -0.10 -0.04 2.99 2.77 3injB1 LYS 498 HE3 0.02 -0.11 -0.10 -0.04 2.99 2.76 3injB1 ASN 499 H -0.01 0.20 0.24 -0.55 8.53 8.43 3injB1 ASN 499 HA -0.00 0.13 0.74 -0.75 4.76 4.88 3injB1 ASN 499 HB2 -0.01 -0.00 0.07 -0.04 2.88 2.89 3injB1 ASN 499 HB3 -0.01 0.05 0.03 -0.04 2.79 2.82 3injB1 ASN 499 HD21 -0.02 -0.06 -0.18 -0.04 7.03 6.73 3injB1 ASN 499 HD22 -0.02 0.16 -0.25 -0.04 7.74 7.58 3injB1 SER 500 H 0.00 0.09 0.03 -0.55 8.46 8.03 3injB1 SER 500 HA 0.01 0.15 0.30 -0.75 4.49 4.20 3injB1 SER 500 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 3injB1 SER 500 HB3 0.01 0.02 0.07 -0.04 3.93 3.99