============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 12 1.000 23.454 31.482 18.884 -99.200 -91.000 PHE 13 1.000 25.754 34.129 13.410 -99.200 -91.000 HIS 18 0.900 27.088 28.784 9.494 -99.200 -91.000 HIS 25 0.900 24.405 38.518 11.878 -99.200 -91.000 PHE 28 1.000 26.561 35.855 19.932 -99.200 -91.000 HIS 42 0.900 24.953 20.601 26.359 -99.200 -91.000 TYR 50 0.840 19.501 21.743 14.587 -99.200 -91.000 PHE 69 1.000 13.425 26.021 23.336 -99.200 -91.000 HIS 79 0.900 25.749 28.390 33.013 -99.200 -91.000 TRP 93 1.040 14.787 12.728 31.167 -99.200 -91.000 TRP6 93 1.020 12.853 11.896 30.168 -99.200 -91.000 TYR 99 0.840 11.433 24.837 27.665 -99.200 -91.000 TYR 102 0.840 7.910 25.437 22.579 -99.200 -91.000 TYR 103 0.840 11.830 16.247 21.693 -99.200 -91.000 HIS 105 0.900 8.868 13.937 27.686 -99.200 -91.000 PHE 113 1.000 22.810 -0.974 37.647 -99.200 -91.000 PHE 116 1.000 18.612 3.919 44.069 -99.200 -91.000 PHE 124 1.000 21.978 8.184 43.825 -99.200 -91.000 PHE 126 1.000 28.394 8.297 40.302 -99.200 -91.000 TRP 135 1.040 50.422 -6.163 39.897 -99.200 -91.000 TRP6 135 1.020 49.432 -6.746 37.821 -99.200 -91.000 PHE 136 1.000 45.159 -8.026 45.529 -99.200 -91.000 PHE 143 1.000 57.294 -2.250 42.206 -99.200 -91.000 TYR 159 0.840 45.502 12.669 30.833 -99.200 -91.000 TYR 168 0.840 51.086 -3.090 49.134 -99.200 -91.000 PHE 184 1.000 55.412 2.735 40.734 -99.200 -91.000 TYR 205 0.840 40.065 -8.334 54.874 -99.200 -91.000 TRP 230 1.040 31.761 -5.705 43.523 -99.200 -91.000 TRP6 230 1.020 30.191 -4.164 42.733 -99.200 -91.000 PHE 235 1.000 37.706 -0.170 44.978 -99.200 -91.000 PHE 239 1.000 34.988 7.044 37.359 -99.200 -91.000 TYR 240 0.840 38.970 -1.618 39.269 -99.200 -91.000 HIS 256 0.900 39.234 17.206 37.453 -99.200 -91.000 HIS 279 0.900 5.183 -11.731 17.942 -99.200 -91.000 HIS 280 0.900 12.864 -13.732 11.276 -99.200 -91.000 TYR 295 0.840 33.112 1.826 43.602 -99.200 -91.000 HIS 311 0.900 24.331 -13.180 42.893 -99.200 -91.000 TYR 316 0.840 34.621 -16.787 45.822 -99.200 -91.000 TYR 320 0.840 30.186 -27.553 42.825 -99.200 -91.000 PHE 333 1.000 37.565 -31.823 38.807 -99.200 -91.000 PHE 334 1.000 29.916 -28.497 37.489 -99.200 -91.000 PHE 345 1.000 39.769 -20.795 47.129 -99.200 -91.000 PHE 355 1.000 42.357 -29.611 29.840 -99.200 -91.000 TYR 364 0.840 37.010 -42.159 28.918 -99.200 -91.000 PHE 366 1.000 38.847 -32.270 34.038 -99.200 -91.000 PHE 372 1.000 38.383 -39.219 25.354 -99.200 -91.000 PHE 376 1.000 40.330 -36.242 22.284 -99.200 -91.000 TYR 385 0.840 35.434 -51.886 22.131 -99.200 -91.000 HIS 389 0.900 35.548 -53.625 26.093 -99.200 -91.000 PHE 393 1.000 40.655 -49.252 26.091 -99.200 -91.000 HIS 396 0.900 50.450 -48.091 21.800 -99.200 -91.000 HIS 401 0.900 40.210 -49.073 21.288 -99.200 -91.000 PHE 413 1.000 52.367 -46.600 17.841 -99.200 -91.000 TYR 420 0.840 44.067 -38.245 18.322 -99.200 -91.000 HIS 427 0.900 37.251 -28.207 23.455 -99.200 -91.000 TYR 428 0.840 43.391 -24.637 31.458 -99.200 -91.000 PHE 431 1.000 36.525 -28.072 29.555 -99.200 -91.000 TYR 432 0.840 41.449 -20.885 35.600 -99.200 -91.000 TYR 446 0.840 23.845 -9.871 32.790 -99.200 -91.000 PHE 455 1.000 20.453 -5.462 34.032 -99.200 -91.000 HIS 459 0.900 17.492 -2.625 18.256 -99.200 -91.000 PHE 478 1.000 18.827 9.340 33.308 -99.200 -91.000 HIS 482 0.900 33.710 3.111 27.693 -99.200 -91.000 PHE 487 1.000 39.425 6.475 34.326 -99.200 -91.000 TRP 495 1.040 25.666 1.780 25.909 -99.200 -91.000 TRP6 495 1.020 23.826 0.668 26.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jt1A1 ARG 5 HA 0.01 0.01 0.17 -0.75 4.34 3.77 3jt1A1 ARG 5 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 3jt1A1 ARG 5 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 3jt1A1 ARG 5 HG2 0.00 -0.05 -0.21 -0.04 1.67 1.37 3jt1A1 ARG 5 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 3jt1A1 ARG 5 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 3jt1A1 ARG 5 HD3 0.01 0.00 0.06 -0.04 3.22 3.24 3jt1A1 SER 6 H 0.01 0.06 -0.03 -0.55 8.46 7.95 3jt1A1 SER 6 HA 0.01 0.14 0.36 -0.75 4.49 4.24 3jt1A1 SER 6 HB2 0.01 0.28 0.15 -0.04 3.95 4.35 3jt1A1 SER 6 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 3jt1A1 ASN 7 H 0.01 0.26 0.12 -0.55 8.53 8.37 3jt1A1 ASN 7 HA -0.00 0.13 0.64 -0.75 4.76 4.78 3jt1A1 GLU 8 H 0.01 0.09 -0.20 -0.55 8.60 7.96 3jt1A1 GLU 8 HA 0.02 0.14 0.60 -0.75 4.29 4.29 3jt1A1 GLU 8 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 3jt1A1 GLU 8 HB3 0.02 0.07 -0.08 -0.04 1.99 1.96 3jt1A1 GLU 8 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 3jt1A1 GLU 8 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 3jt1A1 LEU 9 H 0.03 0.14 -0.10 -0.55 8.37 7.89 3jt1A1 LEU 9 HA 0.08 0.11 0.51 -0.75 4.35 4.30 3jt1A1 LEU 9 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 3jt1A1 LEU 9 HB3 0.04 0.09 0.05 -0.04 1.64 1.79 3jt1A1 LEU 9 HG 0.16 -0.06 -0.05 -0.04 1.64 1.65 3jt1A1 LEU 9 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 3jt1A1 LEU 9 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 3jt1A1 SER 10 H 0.01 0.17 -0.46 -0.55 8.46 7.63 3jt1A1 SER 10 HA -0.05 0.06 0.39 -0.75 4.49 4.13 3jt1A1 SER 10 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 3jt1A1 SER 10 HB3 -0.02 0.11 0.08 -0.04 3.93 4.06 3jt1A1 LYS 11 H 0.00 0.33 -0.16 -0.55 8.42 8.05 3jt1A1 LYS 11 HA -0.01 0.03 0.46 -0.75 4.32 4.06 3jt1A1 LEU 12 H 0.05 0.47 -0.16 -0.55 8.37 8.18 3jt1A1 LEU 12 HA 0.10 -0.01 0.38 -0.75 4.35 4.07 3jt1A1 LEU 12 HB2 0.10 0.11 0.16 -0.04 1.64 1.97 3jt1A1 LEU 12 HB3 0.21 0.12 0.11 -0.04 1.64 2.04 3jt1A1 LEU 12 HG 0.27 0.01 -0.15 -0.04 1.64 1.72 3jt1A1 LEU 12 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.74 3jt1A1 LEU 12 HD23 0.08 0.06 -0.01 -0.04 0.89 0.97 3jt1A1 ARG 13 H -0.08 0.57 -0.12 -0.55 8.46 8.28 3jt1A1 ARG 13 HA -0.75 -0.01 0.40 -0.75 4.34 3.22 3jt1A1 ARG 13 HB2 -0.57 0.07 0.10 -0.04 1.90 1.46 3jt1A1 ARG 13 HB3 -0.31 0.08 0.10 -0.04 1.80 1.63 3jt1A1 ARG 13 HG2 -0.63 -0.02 -0.10 -0.04 1.67 0.87 3jt1A1 ARG 13 HG3 -0.78 -0.05 0.02 -0.04 1.67 0.82 3jt1A1 ARG 13 HD2 -0.28 -0.04 -0.03 -0.04 3.22 2.82 3jt1A1 ARG 13 HD3 -0.33 0.00 -0.02 -0.04 3.22 2.83 3jt1A1 MET 14 H -0.08 0.53 -0.18 -0.55 8.47 8.20 3jt1A1 MET 14 HA -0.08 -0.02 0.36 -0.75 4.52 4.02 3jt1A1 MET 14 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 3jt1A1 MET 14 HB3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 3jt1A1 MET 14 HG2 -0.12 -0.07 0.01 -0.04 2.63 2.41 3jt1A1 MET 14 HG3 -0.09 0.21 0.06 -0.04 2.56 2.70 3jt1A1 MET 14 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 3jt1A1 ARG 15 H 0.04 0.73 -0.02 -0.55 8.46 8.65 3jt1A1 ARG 15 HA 0.04 0.00 0.58 -0.75 4.34 4.20 3jt1A1 ARG 15 HB2 0.08 0.14 0.17 -0.04 1.90 2.25 3jt1A1 ARG 15 HB3 0.08 -0.05 -0.01 -0.04 1.80 1.78 3jt1A1 ARG 15 HG2 0.03 -0.02 0.05 -0.04 1.67 1.68 3jt1A1 ARG 15 HG3 0.04 -0.03 -0.00 -0.04 1.67 1.63 3jt1A1 ARG 15 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 3jt1A1 ARG 15 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3jt1A1 PHE 16 H 0.24 0.55 -0.19 -0.55 8.34 8.39 3jt1A1 PHE 16 HA 0.04 0.02 0.35 -0.75 4.62 4.27 3jt1A1 PHE 16 HB2 0.19 0.09 0.07 -0.04 3.15 3.46 3jt1A1 PHE 16 HB3 0.07 0.07 0.14 -0.04 3.06 3.30 3jt1A1 PHE 16 HD2 -0.05 -0.00 -0.12 -0.04 7.28 7.07 3jt1A1 PHE 16 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.19 3jt1A1 PHE 16 HZ -0.01 -0.01 -0.15 -0.04 7.32 7.11 3jt1A1 PHE 17 H 0.44 0.57 -0.02 -0.55 8.34 8.77 3jt1A1 PHE 17 HA -0.21 -0.01 0.34 -0.75 4.62 3.99 3jt1A1 PHE 17 HB2 -0.09 0.10 0.10 -0.04 3.15 3.22 3jt1A1 PHE 17 HB3 -0.17 -0.04 -0.06 -0.04 3.06 2.75 3jt1A1 PHE 17 HD2 -0.03 0.16 0.04 -0.04 7.28 7.40 3jt1A1 PHE 17 HE2 -0.34 -0.01 -0.06 -0.04 7.38 6.93 3jt1A1 PHE 17 HZ -1.02 -0.10 -0.18 -0.04 7.32 5.98 3jt1A1 SER 18 H -0.03 0.58 -0.16 -0.55 8.46 8.30 3jt1A1 SER 18 HA -0.37 -0.03 0.51 -0.75 4.49 3.84 3jt1A1 SER 18 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 3jt1A1 SER 18 HB3 -0.01 0.13 0.23 -0.04 3.93 4.24 3jt1A1 ALA 19 H -0.09 0.75 -0.03 -0.55 8.40 8.48 3jt1A1 ALA 19 HA -0.07 -0.06 0.34 -0.75 4.34 3.80 3jt1A1 ALA 19 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.24 3jt1A1 LEU 20 H -0.30 0.45 -0.27 -0.55 8.37 7.70 3jt1A1 LEU 20 HA -0.00 0.17 0.62 -0.75 4.35 4.38 3jt1A1 LEU 20 HB2 -0.43 -0.02 0.06 -0.04 1.64 1.21 3jt1A1 LEU 20 HB3 -0.26 -0.08 0.15 -0.04 1.64 1.41 3jt1A1 LEU 20 HG -0.75 0.13 -0.03 -0.04 1.64 0.95 3jt1A1 LEU 20 HD13 -0.50 -0.04 -0.06 -0.04 0.93 0.29 3jt1A1 LEU 20 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.55 3jt1A1 ASN 21 H -0.12 0.57 -0.49 -0.55 8.53 7.95 3jt1A1 ASN 21 HA 0.03 0.07 0.33 -0.75 4.76 4.44 3jt1A1 ASN 21 HB2 0.22 0.02 -0.26 -0.04 2.88 2.82 3jt1A1 ASN 21 HB3 0.05 0.06 -0.11 -0.04 2.79 2.76 3jt1A1 ASN 21 HD21 0.08 -0.03 0.03 -0.04 7.03 7.06 3jt1A1 ASN 21 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 3jt1A1 HIS 22 H -0.37 0.68 0.00 -0.55 8.41 8.18 3jt1A1 HIS 22 HA 0.09 -0.05 0.25 -0.75 4.63 4.16 3jt1A1 HIS 22 HB2 0.05 0.07 -0.08 -0.04 3.26 3.27 3jt1A1 HIS 22 HB3 0.10 -0.06 0.13 -0.04 3.20 3.32 3jt1A1 HIS 22 HD2 0.03 0.01 -0.14 -0.04 6.97 6.83 3jt1A1 HIS 22 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.64 3jt1A1 THR 23 H -0.05 0.24 -0.28 -0.55 8.28 7.64 3jt1A1 THR 23 HA 0.03 0.10 0.36 -0.75 4.39 4.12 3jt1A1 THR 23 HB -0.04 0.18 0.10 -0.04 4.32 4.52 3jt1A1 THR 23 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.06 3jt1A1 SER 24 H 0.02 0.14 0.18 -0.55 8.46 8.27 3jt1A1 SER 24 HA 0.04 0.38 0.89 -0.75 4.49 5.04 3jt1A1 SER 24 HB2 0.04 -0.03 0.23 -0.04 3.95 4.15 3jt1A1 SER 24 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 3jt1A1 GLU 25 H -0.01 0.06 0.06 -0.55 8.60 8.17 3jt1A1 GLU 25 HA -0.00 0.14 0.77 -0.75 4.29 4.44 3jt1A1 GLU 25 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.07 3jt1A1 GLU 25 HB3 -0.03 0.10 0.10 -0.04 1.99 2.12 3jt1A1 GLU 25 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 3jt1A1 GLU 25 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 3jt1A1 ILE 26 H -0.01 0.11 -0.21 -0.55 8.25 7.59 3jt1A1 ILE 26 HA 0.00 0.17 0.40 -0.75 4.18 3.99 3jt1A1 ILE 26 HB 0.00 -0.15 0.05 -0.04 1.89 1.75 3jt1A1 ILE 26 HG12 -0.05 0.04 -0.18 -0.04 1.49 1.25 3jt1A1 ILE 26 HG13 -0.04 0.00 -0.35 -0.04 1.21 0.79 3jt1A1 ILE 26 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 3jt1A1 ILE 26 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.67 3jt1A1 ASP 27 H 0.03 0.19 0.04 -0.55 8.40 8.11 3jt1A1 ASP 27 HA 0.10 0.22 0.70 -0.75 4.63 4.89 3jt1A1 ASP 27 HB2 0.05 0.12 0.02 -0.04 2.71 2.86 3jt1A1 ASP 27 HB3 0.06 -0.03 0.20 -0.04 2.70 2.89 3jt1A1 LEU 28 H 0.06 0.38 0.16 -0.55 8.37 8.42 3jt1A1 LEU 28 HA -0.04 0.09 0.30 -0.75 4.35 3.95 3jt1A1 LEU 28 HB2 -0.64 0.05 0.08 -0.04 1.64 1.09 3jt1A1 LEU 28 HB3 -1.04 0.00 -0.01 -0.04 1.64 0.56 3jt1A1 LEU 28 HG -0.17 0.13 -0.07 -0.04 1.64 1.50 3jt1A1 LEU 28 HD13 -0.37 0.01 -0.05 -0.04 0.93 0.47 3jt1A1 LEU 28 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.55 3jt1A1 HIS 29 H 0.40 0.09 -0.16 -0.55 8.41 8.19 3jt1A1 HIS 29 HA 0.37 0.11 0.40 -0.75 4.63 4.76 3jt1A1 HIS 29 HB2 0.14 -0.01 0.03 -0.04 3.26 3.38 3jt1A1 HIS 29 HB3 0.17 0.06 0.03 -0.04 3.20 3.41 3jt1A1 HIS 29 HD2 0.11 0.02 0.00 -0.04 6.97 7.06 3jt1A1 HIS 29 HE1 0.26 0.06 0.00 -0.04 7.75 8.03 3jt1A1 THR 30 H 0.17 0.16 -0.32 -0.55 8.28 7.74 3jt1A1 THR 30 HA 0.10 0.10 0.30 -0.75 4.39 4.13 3jt1A1 THR 30 HB 0.07 0.06 0.08 -0.04 4.32 4.50 3jt1A1 THR 30 HG23 0.04 0.02 -0.10 -0.04 1.22 1.13 3jt1A1 LEU 31 H 0.08 0.34 -0.08 -0.55 8.37 8.16 3jt1A1 LEU 31 HA 0.03 0.07 0.39 -0.75 4.35 4.08 3jt1A1 LEU 31 HB2 0.07 -0.01 0.08 -0.04 1.64 1.73 3jt1A1 LEU 31 HB3 0.14 0.01 0.13 -0.04 1.64 1.89 3jt1A1 LEU 31 HG 0.21 0.03 -0.20 -0.04 1.64 1.64 3jt1A1 LEU 31 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 3jt1A1 LEU 31 HD23 0.14 0.00 -0.11 -0.04 0.89 0.89 3jt1A1 PHE 32 H 0.13 0.59 -0.17 -0.55 8.34 8.34 3jt1A1 PHE 32 HA -0.67 0.02 0.21 -0.75 4.62 3.42 3jt1A1 PHE 32 HB2 -0.18 0.05 0.08 -0.04 3.15 3.06 3jt1A1 PHE 32 HB3 -0.02 0.04 0.11 -0.04 3.06 3.16 3jt1A1 PHE 32 HD2 -0.63 0.01 -0.11 -0.04 7.28 6.51 3jt1A1 PHE 32 HE2 -0.10 0.01 -0.16 -0.04 7.38 7.10 3jt1A1 PHE 32 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.13 3jt1A1 ASP 33 H 0.15 0.52 -0.07 -0.55 8.40 8.45 3jt1A1 ASP 33 HA -0.15 -0.02 0.53 -0.75 4.63 4.25 3jt1A1 ASP 33 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 3jt1A1 ASP 33 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 3jt1A1 ASN 34 H -0.07 0.68 -0.21 -0.55 8.53 8.38 3jt1A1 ASN 34 HA -0.08 0.02 0.52 -0.75 4.76 4.47 3jt1A1 ASN 34 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 3jt1A1 ASN 34 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.75 3jt1A1 ASN 34 HD21 0.01 -0.09 -0.05 -0.04 7.03 6.86 3jt1A1 ASN 34 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 3jt1A1 LEU 35 H -0.27 0.47 -0.18 -0.55 8.37 7.84 3jt1A1 LEU 35 HA -0.14 0.18 0.87 -0.75 4.35 4.50 3jt1A1 LEU 35 HB2 -0.36 0.04 -0.02 -0.04 1.64 1.26 3jt1A1 LEU 35 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 3jt1A1 LEU 35 HG -0.08 0.10 -0.09 -0.04 1.64 1.53 3jt1A1 LEU 35 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 3jt1A1 LEU 35 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 3jt1A1 LYS 36 H -0.40 0.35 -0.18 -0.55 8.42 7.63 3jt1A1 LYS 36 HA -0.41 0.01 0.06 -0.75 4.32 3.23 3jt1A1 LYS 36 HB2 -0.39 -0.06 0.08 -0.04 1.87 1.45 3jt1A1 LYS 36 HB3 -1.15 0.10 0.07 -0.04 1.79 0.76 3jt1A1 LYS 36 HG2 -0.28 0.26 0.15 -0.04 1.46 1.55 3jt1A1 LYS 36 HG3 -0.19 -0.03 -0.12 -0.04 1.46 1.08 3jt1A1 LYS 36 HD2 -0.10 -0.07 -0.01 -0.04 1.69 1.47 3jt1A1 LYS 36 HD3 -0.26 -0.04 0.02 -0.04 1.68 1.36 3jt1A1 LYS 36 HE2 -0.06 0.03 0.08 -0.04 2.99 3.00 3jt1A1 LYS 36 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 3jt1A1 SER 37 H -0.16 0.17 -0.23 -0.55 8.46 7.70 3jt1A1 SER 37 HA -0.09 0.04 0.52 -0.75 4.49 4.20 3jt1A1 SER 37 HB2 -0.07 -0.02 0.09 -0.04 3.95 3.91 3jt1A1 SER 37 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.87 3jt1A1 ASN 38 H -0.14 0.43 -0.32 -0.55 8.53 7.96 3jt1A1 ASN 38 HA -0.14 0.20 0.90 -0.75 4.76 4.97 3jt1A1 ASN 38 HB2 -0.10 -0.06 -0.13 -0.04 2.88 2.55 3jt1A1 ASN 38 HB3 -0.10 0.04 0.09 -0.04 2.79 2.78 3jt1A1 ASN 38 HD21 -0.24 -0.02 0.01 -0.04 7.03 6.74 3jt1A1 ASN 38 HD22 -0.16 0.09 0.05 -0.04 7.74 7.69 3jt1A1 LEU 39 H -0.12 0.39 -0.17 -0.55 8.37 7.92 3jt1A1 LEU 39 HA -0.04 0.10 0.84 -0.75 4.35 4.50 3jt1A1 LEU 39 HB2 -0.18 0.16 -0.26 -0.04 1.64 1.32 3jt1A1 LEU 39 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.38 3jt1A1 LEU 39 HG 0.05 -0.01 -0.21 -0.04 1.64 1.43 3jt1A1 LEU 39 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3jt1A1 LEU 39 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.51 3jt1A1 THR 40 H 0.05 0.16 0.15 -0.55 8.28 8.09 3jt1A1 THR 40 HA 0.04 0.25 0.85 -0.75 4.39 4.77 3jt1A1 THR 40 HB 0.07 -0.05 0.13 -0.04 4.32 4.44 3jt1A1 THR 40 HG23 0.03 0.06 -0.17 -0.04 1.22 1.10 3jt1A1 LEU 41 H 0.06 0.22 0.13 -0.55 8.37 8.23 3jt1A1 LEU 41 HA 0.08 0.09 0.44 -0.75 4.35 4.21 3jt1A1 LEU 41 HB2 0.04 -0.00 0.14 -0.04 1.64 1.78 3jt1A1 LEU 41 HB3 0.04 0.07 -0.06 -0.04 1.64 1.64 3jt1A1 LEU 41 HG 0.06 -0.02 0.03 -0.04 1.64 1.66 3jt1A1 LEU 41 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3jt1A1 LEU 41 HD23 0.04 0.00 -0.05 -0.04 0.89 0.85 3jt1A1 GLY 42 H 0.07 0.11 -0.15 -0.55 8.43 7.91 3jt1A1 GLY 42 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 3jt1A1 GLY 42 HA3 0.07 0.10 0.26 -0.51 4.01 3.92 3jt1A1 SER 43 H 0.11 0.22 -0.55 -0.55 8.46 7.69 3jt1A1 SER 43 HA 0.23 0.15 0.47 -0.75 4.49 4.58 3jt1A1 SER 43 HB2 0.11 0.08 0.12 -0.04 3.95 4.22 3jt1A1 SER 43 HB3 0.11 0.01 -0.01 -0.04 3.93 4.01 3jt1A1 ILE 44 H 0.09 0.34 -0.22 -0.55 8.25 7.91 3jt1A1 ILE 44 HA 0.11 0.04 0.15 -0.75 4.18 3.73 3jt1A1 ILE 44 HB 0.08 0.12 0.12 -0.04 1.89 2.18 3jt1A1 ILE 44 HG12 0.34 -0.02 -0.09 -0.04 1.49 1.68 3jt1A1 ILE 44 HG13 0.21 -0.02 -0.07 -0.04 1.21 1.29 3jt1A1 ILE 44 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 3jt1A1 ILE 44 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.94 3jt1A1 GLU 45 H -0.04 0.25 -0.16 -0.55 8.60 8.11 3jt1A1 GLU 45 HA -0.13 0.02 0.48 -0.75 4.29 3.90 3jt1A1 GLU 45 HB2 -0.14 0.02 0.08 -0.04 2.09 2.01 3jt1A1 GLU 45 HB3 -0.57 0.10 -0.05 -0.04 1.99 1.43 3jt1A1 GLU 45 HG2 -0.23 -0.02 0.04 -0.04 2.34 2.08 3jt1A1 GLU 45 HG3 -0.13 -0.02 0.05 -0.04 2.34 2.20 3jt1A1 HIS 46 H -0.13 0.41 -0.43 -0.55 8.41 7.71 3jt1A1 HIS 46 HA -0.00 0.08 0.61 -0.75 4.63 4.56 3jt1A1 HIS 46 HB2 0.01 0.12 0.06 -0.04 3.26 3.41 3jt1A1 HIS 46 HB3 -0.00 -0.09 0.13 -0.04 3.20 3.20 3jt1A1 HIS 46 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 3jt1A1 HIS 46 HE1 -0.01 0.07 -0.03 -0.04 7.75 7.74 3jt1A1 LEU 47 H 0.01 0.58 -0.34 -0.55 8.37 8.07 3jt1A1 LEU 47 HA 0.07 0.02 0.81 -0.75 4.35 4.50 3jt1A1 LEU 47 HB2 0.03 0.22 0.13 -0.04 1.64 1.99 3jt1A1 LEU 47 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 3jt1A1 LEU 47 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 3jt1A1 LEU 47 HD13 0.05 0.03 -0.19 -0.04 0.93 0.78 3jt1A1 LEU 47 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.88 3jt1A1 GLN 48 H -0.04 0.25 -0.12 -0.55 8.47 8.02 3jt1A1 GLN 48 HA -0.06 0.17 0.51 -0.75 4.36 4.24 3jt1A1 GLN 48 HB2 -0.11 0.09 0.04 -0.04 2.15 2.14 3jt1A1 GLN 48 HB3 -0.14 0.02 0.07 -0.04 2.02 1.92 3jt1A1 GLN 48 HG2 -0.07 -0.04 0.06 -0.04 2.40 2.30 3jt1A1 GLN 48 HG3 -0.07 0.02 0.06 -0.04 2.39 2.36 3jt1A1 GLN 48 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.86 3jt1A1 GLN 48 HE22 -0.05 -0.03 -0.05 -0.04 7.69 7.52 3jt1A1 GLU 49 H -0.50 0.20 0.23 -0.55 8.60 7.98 3jt1A1 GLU 49 HA -1.36 -0.03 0.46 -0.75 4.29 2.61 3jt1A1 GLU 49 HB2 -0.87 0.07 0.18 -0.04 2.09 1.43 3jt1A1 GLU 49 HB3 -0.36 0.00 0.14 -0.04 1.99 1.73 3jt1A1 GLU 49 HG2 -0.22 0.01 -0.13 -0.04 2.34 1.95 3jt1A1 GLU 49 HG3 -0.36 -0.04 0.06 -0.04 2.34 1.95 3jt1A1 GLY 50 H -0.18 0.10 0.15 -0.55 8.43 7.95 3jt1A1 GLY 50 HA2 -0.05 -0.05 0.37 -0.51 4.01 3.77 3jt1A1 GLY 50 HA3 -0.09 0.19 0.79 -0.51 4.01 4.39 3jt1A1 SER 51 H -0.04 0.38 -0.02 -0.55 8.46 8.24 3jt1A1 SER 51 HA 0.01 0.19 0.74 -0.75 4.49 4.68 3jt1A1 SER 51 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 3jt1A1 SER 51 HB3 0.01 0.12 -0.09 -0.04 3.93 3.93 3jt1A1 VAL 52 H -0.02 0.22 0.17 -0.55 8.24 8.07 3jt1A1 VAL 52 HA -0.11 0.11 0.38 -0.75 4.13 3.75 3jt1A1 VAL 52 HB -0.13 -0.01 0.17 -0.04 2.12 2.11 3jt1A1 VAL 52 HG13 -0.37 0.01 -0.19 -0.04 0.97 0.38 3jt1A1 VAL 52 HG23 -0.43 0.04 -0.03 -0.04 0.95 0.49 3jt1A1 THR 53 H 0.05 0.16 -0.15 -0.55 8.28 7.80 3jt1A1 THR 53 HA 0.23 0.08 0.34 -0.75 4.39 4.29 3jt1A1 THR 53 HB 0.08 0.20 0.21 -0.04 4.32 4.77 3jt1A1 THR 53 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 3jt1A1 TYR 54 H 0.19 0.14 -0.29 -0.55 8.29 7.78 3jt1A1 TYR 54 HA -0.01 0.05 0.37 -0.75 4.56 4.22 3jt1A1 TYR 54 HB2 -0.02 0.25 -0.33 -0.04 3.06 2.91 3jt1A1 TYR 54 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.95 3jt1A1 TYR 54 HD2 -0.04 0.18 -0.12 -0.04 7.15 7.13 3jt1A1 TYR 54 HE2 -0.05 0.06 0.04 -0.04 6.85 6.86 3jt1A1 ALA 55 H 0.17 0.40 -0.35 -0.55 8.40 8.07 3jt1A1 ALA 55 HA 0.11 -0.03 0.21 -0.75 4.34 3.88 3jt1A1 ALA 55 HB3 0.22 0.02 0.06 -0.04 1.41 1.67 3jt1A1 ILE 56 H 0.05 0.49 -0.19 -0.55 8.25 8.04 3jt1A1 ILE 56 HA -0.09 0.11 0.58 -0.75 4.18 4.04 3jt1A1 ILE 56 HB -0.22 0.07 0.12 -0.04 1.89 1.82 3jt1A1 ILE 56 HG12 0.14 0.17 -0.09 -0.04 1.49 1.67 3jt1A1 ILE 56 HG13 0.15 0.11 0.03 -0.04 1.21 1.46 3jt1A1 ILE 56 HG23 -1.04 -0.03 -0.13 -0.04 0.93 -0.30 3jt1A1 ILE 56 HD13 0.14 -0.04 -0.17 -0.04 0.88 0.78 3jt1A1 ILE 57 H -0.11 0.64 -0.07 -0.55 8.25 8.16 3jt1A1 ILE 57 HA -0.21 -0.05 0.42 -0.75 4.18 3.58 3jt1A1 ILE 57 HB -0.25 0.17 0.18 -0.04 1.89 1.95 3jt1A1 ILE 57 HG12 0.04 -0.09 0.00 -0.04 1.49 1.39 3jt1A1 ILE 57 HG13 0.11 0.17 0.03 -0.04 1.21 1.48 3jt1A1 ILE 57 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.60 3jt1A1 ILE 57 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 3jt1A1 GLN 58 H -0.24 0.60 -0.12 -0.55 8.47 8.17 3jt1A1 GLN 58 HA -0.18 -0.04 0.40 -0.75 4.36 3.79 3jt1A1 GLN 58 HB2 -0.07 0.13 0.11 -0.04 2.15 2.27 3jt1A1 GLN 58 HB3 -0.08 -0.06 0.05 -0.04 2.02 1.88 3jt1A1 GLN 58 HG2 -0.40 0.25 -0.00 -0.04 2.40 2.21 3jt1A1 GLN 58 HG3 -0.06 -0.07 -0.01 -0.04 2.39 2.21 3jt1A1 GLN 58 HE21 -0.70 -0.01 -0.05 -0.04 6.97 6.17 3jt1A1 GLN 58 HE22 -1.26 0.18 0.04 -0.04 7.69 6.62 3jt1A1 GLU 59 H -0.12 0.46 -0.23 -0.55 8.60 8.16 3jt1A1 GLU 59 HA -0.08 0.01 0.54 -0.75 4.29 4.01 3jt1A1 GLU 59 HB2 -0.11 0.17 0.22 -0.04 2.09 2.33 3jt1A1 GLU 59 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.85 3jt1A1 GLU 59 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 3jt1A1 GLU 59 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 3jt1A1 LEU 60 H -0.22 0.55 -0.09 -0.55 8.37 8.06 3jt1A1 LEU 60 HA -0.18 0.04 0.48 -0.75 4.35 3.93 3jt1A1 LEU 60 HB2 -0.26 0.06 0.11 -0.04 1.64 1.51 3jt1A1 LEU 60 HB3 -0.19 -0.11 -0.03 -0.04 1.64 1.26 3jt1A1 LEU 60 HG -0.68 0.16 -0.04 -0.04 1.64 1.04 3jt1A1 LEU 60 HD13 -0.62 -0.04 -0.20 -0.04 0.93 0.03 3jt1A1 LEU 60 HD23 -0.42 -0.02 -0.05 -0.04 0.89 0.36 3jt1A1 LEU 61 H -0.13 0.59 -0.14 -0.55 8.37 8.15 3jt1A1 LEU 61 HA -0.07 -0.01 0.60 -0.75 4.35 4.11 3jt1A1 LEU 61 HB2 -0.09 0.19 0.05 -0.04 1.64 1.75 3jt1A1 LEU 61 HB3 -0.06 -0.09 0.01 -0.04 1.64 1.46 3jt1A1 LEU 61 HG -0.13 0.21 -0.00 -0.04 1.64 1.68 3jt1A1 LEU 61 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 3jt1A1 LEU 61 HD23 -0.07 -0.05 -0.13 -0.04 0.89 0.60 3jt1A1 LYS 62 H -0.07 0.39 -0.36 -0.55 8.42 7.82 3jt1A1 LYS 62 HA -0.03 0.05 0.64 -0.75 4.32 4.22 3jt1A1 LYS 62 HB2 -0.04 0.16 0.13 -0.04 1.87 2.07 3jt1A1 LYS 62 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.76 3jt1A1 LYS 62 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 3jt1A1 LYS 62 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.41 3jt1A1 LYS 62 HD2 -0.04 0.10 0.04 -0.04 1.69 1.74 3jt1A1 LYS 62 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 3jt1A1 LYS 62 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 3jt1A1 LYS 62 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3jt1A1 GLY 63 H -0.06 0.25 -0.54 -0.55 8.43 7.53 3jt1A1 GLY 63 HA2 -0.02 0.00 0.52 -0.51 4.01 4.00 3jt1A1 GLY 63 HA3 -0.04 0.08 0.26 -0.51 4.01 3.80 3jt1A1 ALA 64 H -0.01 0.11 0.16 -0.55 8.40 8.11 3jt1A1 ALA 64 HA -0.01 0.01 0.61 -0.75 4.34 4.20 3jt1A1 ALA 64 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3jt1A1 ASP 65 H -0.00 0.13 0.22 -0.55 8.40 8.19 3jt1A1 ASP 65 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 3jt1A1 ASP 65 HB2 0.01 -0.02 -0.34 -0.04 2.71 2.32 3jt1A1 ASP 65 HB3 0.01 0.24 0.09 -0.04 2.70 2.99 3jt1A1 ALA 66 H -0.01 0.21 -0.06 -0.55 8.40 7.98 3jt1A1 ALA 66 HA -0.04 0.19 0.19 -0.75 4.34 3.93 3jt1A1 ALA 66 HB3 -0.03 0.08 0.09 -0.04 1.41 1.51 3jt1A1 GLN 67 H -0.00 0.09 -0.14 -0.55 8.47 7.87 3jt1A1 GLN 67 HA 0.00 0.04 0.24 -0.75 4.36 3.89 3jt1A1 GLN 67 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 3jt1A1 GLN 67 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 3jt1A1 GLN 67 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 3jt1A1 GLN 67 HG3 0.02 0.04 -0.12 -0.04 2.39 2.28 3jt1A1 GLN 67 HE21 0.04 0.10 0.17 -0.04 6.97 7.24 3jt1A1 GLN 67 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 3jt1A1 LYS 68 H 0.01 0.15 -0.19 -0.55 8.42 7.84 3jt1A1 LYS 68 HA 0.02 0.09 0.56 -0.75 4.32 4.24 3jt1A1 LYS 68 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 3jt1A1 LYS 68 HB3 0.02 0.09 0.10 -0.04 1.79 1.95 3jt1A1 LYS 68 HG2 0.02 0.01 -0.03 -0.04 1.46 1.43 3jt1A1 LYS 68 HG3 0.03 0.03 -0.24 -0.04 1.46 1.25 3jt1A1 LYS 68 HD2 0.02 -0.03 0.11 -0.04 1.69 1.75 3jt1A1 LYS 68 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 3jt1A1 LYS 68 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 3jt1A1 LYS 68 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 3jt1A1 LYS 69 H 0.01 0.57 0.00 -0.55 8.42 8.45 3jt1A1 LYS 69 HA 0.07 0.02 0.53 -0.75 4.32 4.19 3jt1A1 LYS 69 HB2 -0.02 0.12 0.06 -0.04 1.87 1.99 3jt1A1 LYS 69 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.67 3jt1A1 LYS 69 HG2 0.05 -0.08 0.02 -0.04 1.46 1.42 3jt1A1 LYS 69 HG3 0.02 0.09 0.04 -0.04 1.46 1.57 3jt1A1 LYS 69 HD2 -0.00 0.08 -0.04 -0.04 1.69 1.69 3jt1A1 LYS 69 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 3jt1A1 LYS 69 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 3jt1A1 LYS 69 HE3 0.02 0.06 -0.01 -0.04 2.99 3.01 3jt1A1 ILE 70 H -0.00 0.69 -0.09 -0.55 8.25 8.30 3jt1A1 ILE 70 HA 0.05 0.04 0.41 -0.75 4.18 3.93 3jt1A1 ILE 70 HB 0.00 0.08 0.05 -0.04 1.89 1.98 3jt1A1 ILE 70 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.34 3jt1A1 ILE 70 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.04 3jt1A1 ILE 70 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3jt1A1 ILE 70 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 3jt1A1 GLU 71 H 0.04 0.36 -0.30 -0.55 8.60 8.15 3jt1A1 GLU 71 HA 0.04 0.01 0.27 -0.75 4.29 3.85 3jt1A1 GLU 71 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 3jt1A1 GLU 71 HB3 0.03 0.06 0.15 -0.04 1.99 2.19 3jt1A1 GLU 71 HG2 0.01 -0.00 -0.19 -0.04 2.34 2.11 3jt1A1 GLU 71 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3jt1A1 SER 72 H 0.07 0.51 -0.17 -0.55 8.46 8.33 3jt1A1 SER 72 HA 0.06 0.01 0.38 -0.75 4.49 4.18 3jt1A1 SER 72 HB2 0.14 0.07 0.13 -0.04 3.95 4.25 3jt1A1 SER 72 HB3 0.10 -0.03 0.01 -0.04 3.93 3.97 3jt1A1 PHE 73 H 0.24 0.60 -0.06 -0.55 8.34 8.57 3jt1A1 PHE 73 HA 0.08 0.01 0.44 -0.75 4.62 4.40 3jt1A1 PHE 73 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 3jt1A1 PHE 73 HB3 -0.06 0.11 0.18 -0.04 3.06 3.25 3jt1A1 PHE 73 HD2 -0.32 0.01 -0.02 -0.04 7.28 6.91 3jt1A1 PHE 73 HE2 -0.58 0.04 -0.06 -0.04 7.38 6.74 3jt1A1 PHE 73 HZ -0.20 -0.02 -0.07 -0.04 7.32 7.00 3jt1A1 LEU 74 H 0.03 0.62 -0.18 -0.55 8.37 8.30 3jt1A1 LEU 74 HA -0.48 -0.03 0.33 -0.75 4.35 3.42 3jt1A1 LEU 74 HB2 0.00 0.14 0.08 -0.04 1.64 1.83 3jt1A1 LEU 74 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 3jt1A1 LEU 74 HG 0.08 0.06 0.01 -0.04 1.64 1.75 3jt1A1 LEU 74 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.89 3jt1A1 LEU 74 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.57 3jt1A1 LYS 75 H -0.03 0.66 -0.06 -0.55 8.42 8.44 3jt1A1 LYS 75 HA -0.05 0.02 0.49 -0.75 4.32 4.03 3jt1A1 LYS 75 HB2 -0.00 0.14 0.21 -0.04 1.87 2.17 3jt1A1 LYS 75 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 3jt1A1 LYS 75 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 3jt1A1 LYS 75 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 3jt1A1 LYS 75 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 3jt1A1 LYS 75 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 3jt1A1 LYS 75 HE2 -0.04 0.06 0.03 -0.04 2.99 3.01 3jt1A1 LYS 75 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3jt1A1 GLY 76 H -0.01 0.51 -0.20 -0.55 8.43 8.20 3jt1A1 GLY 76 HA2 0.03 -0.01 0.44 -0.51 4.01 3.97 3jt1A1 GLY 76 HA3 0.10 0.10 0.31 -0.51 4.01 4.00 3jt1A1 ALA 77 H -0.24 0.79 0.10 -0.55 8.40 8.51 3jt1A1 ALA 77 HA 0.02 0.04 0.43 -0.75 4.34 4.08 3jt1A1 ALA 77 HB3 -0.57 -0.00 0.06 -0.04 1.41 0.86 3jt1A1 ILE 78 H -0.12 0.73 -0.06 -0.55 8.25 8.26 3jt1A1 ILE 78 HA -0.01 -0.10 0.42 -0.75 4.18 3.73 3jt1A1 ILE 78 HB -0.04 0.18 0.16 -0.04 1.89 2.15 3jt1A1 ILE 78 HG12 0.02 -0.10 0.01 -0.04 1.49 1.38 3jt1A1 ILE 78 HG13 -0.06 -0.04 0.07 -0.04 1.21 1.14 3jt1A1 ILE 78 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 3jt1A1 ILE 78 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 3jt1A1 LYS 79 H -0.02 0.45 -0.27 -0.55 8.42 8.02 3jt1A1 LYS 79 HA 0.00 0.03 0.25 -0.75 4.32 3.85 3jt1A1 LYS 79 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 3jt1A1 LYS 79 HB3 -0.00 0.00 0.19 -0.04 1.79 1.94 3jt1A1 LYS 79 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 3jt1A1 LYS 79 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 3jt1A1 LYS 79 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 3jt1A1 LYS 79 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 3jt1A1 LYS 79 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3jt1A1 LYS 79 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3jt1A1 ASN 80 H 0.02 0.56 -0.03 -0.55 8.53 8.53 3jt1A1 ASN 80 HA 0.02 0.13 0.47 -0.75 4.76 4.62 3jt1A1 ASN 80 HB2 0.03 0.11 0.04 -0.04 2.88 3.02 3jt1A1 ASN 80 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.80 3jt1A1 ASN 80 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 3jt1A1 ASN 80 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 3jt1A1 VAL 81 H 0.02 0.19 -0.11 -0.55 8.24 7.78 3jt1A1 VAL 81 HA -0.00 0.20 0.87 -0.75 4.13 4.44 3jt1A1 VAL 81 HB 0.02 0.03 0.11 -0.04 2.12 2.24 3jt1A1 VAL 81 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.65 3jt1A1 VAL 81 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 3jt1A1 ILE 82 H -0.01 0.53 0.24 -0.55 8.25 8.46 3jt1A1 ILE 82 HA -0.10 0.08 0.28 -0.75 4.18 3.69 3jt1A1 ILE 82 HB 0.01 0.01 0.17 -0.04 1.89 2.03 3jt1A1 ILE 82 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 3jt1A1 ILE 82 HG13 -0.04 0.01 -0.06 -0.04 1.21 1.08 3jt1A1 ILE 82 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 3jt1A1 ILE 82 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 3jt1A1 HIS 83 H 0.09 0.60 0.21 -0.55 8.41 8.77 3jt1A1 HIS 83 HA -0.01 -0.05 0.44 -0.75 4.63 4.25 3jt1A1 HIS 83 HB2 -0.01 -0.08 0.14 -0.04 3.26 3.27 3jt1A1 HIS 83 HB3 -0.02 0.31 0.20 -0.04 3.20 3.65 3jt1A1 HIS 83 HD2 -0.01 0.09 -0.16 -0.04 6.97 6.85 3jt1A1 HIS 83 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 3jt1A1 PRO 84 HA -0.10 0.03 0.46 -0.51 4.44 4.31 3jt1A1 PRO 84 HB2 -0.01 0.10 -0.11 -0.04 2.28 2.21 3jt1A1 PRO 84 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 3jt1A1 PRO 84 HG2 0.02 0.08 -0.08 -0.04 2.03 2.01 3jt1A1 PRO 84 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 3jt1A1 PRO 84 HD2 0.02 -0.10 -0.59 -0.04 3.68 2.98 3jt1A1 PRO 84 HD3 0.12 0.34 0.02 -0.04 3.65 4.08 3jt1A1 GLY 85 H -0.07 0.27 -0.68 -0.55 8.43 7.41 3jt1A1 GLY 85 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.83 3jt1A1 GLY 85 HA3 -0.09 0.09 0.32 -0.51 4.01 3.82 3jt1A1 VAL 86 H -0.14 0.58 0.04 -0.55 8.24 8.16 3jt1A1 VAL 86 HA -0.06 0.10 0.44 -0.75 4.13 3.86 3jt1A1 VAL 86 HB -0.15 0.04 0.13 -0.04 2.12 2.09 3jt1A1 VAL 86 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.76 3jt1A1 VAL 86 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 3jt1A1 ILE 87 H -0.22 0.50 -0.18 -0.55 8.25 7.80 3jt1A1 ILE 87 HA -0.09 -0.04 0.27 -0.75 4.18 3.56 3jt1A1 ILE 87 HB -0.14 0.13 0.11 -0.04 1.89 1.95 3jt1A1 ILE 87 HG12 -0.69 0.23 0.03 -0.04 1.49 1.02 3jt1A1 ILE 87 HG13 -0.14 -0.05 -0.00 -0.04 1.21 0.98 3jt1A1 ILE 87 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3jt1A1 ILE 87 HD13 -0.14 -0.05 -0.05 -0.04 0.88 0.59 3jt1A1 LYS 88 H -0.06 0.30 -0.49 -0.55 8.42 7.62 3jt1A1 LYS 88 HA 0.00 0.04 0.40 -0.75 4.32 4.01 3jt1A1 LYS 88 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 3jt1A1 LYS 88 HB3 -0.01 0.03 0.09 -0.04 1.79 1.87 3jt1A1 LYS 88 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 3jt1A1 LYS 88 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 3jt1A1 LYS 88 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 3jt1A1 LYS 88 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3jt1A1 LYS 88 HE2 0.01 0.16 0.01 -0.04 2.99 3.13 3jt1A1 LYS 88 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 3jt1A1 GLY 89 H -0.01 0.36 -0.30 -0.55 8.43 7.93 3jt1A1 GLY 89 HA2 0.01 -0.04 0.38 -0.51 4.01 3.86 3jt1A1 GLY 89 HA3 0.04 0.26 0.71 -0.51 4.01 4.51 3jt1A1 LEU 90 H 0.00 0.34 -0.02 -0.55 8.37 8.15 3jt1A1 LEU 90 HA 0.05 -0.02 0.52 -0.75 4.35 4.15 3jt1A1 LEU 90 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.52 3jt1A1 LEU 90 HB3 0.00 -0.11 -0.04 -0.04 1.64 1.45 3jt1A1 LEU 90 HG 0.00 0.12 0.09 -0.04 1.64 1.82 3jt1A1 LEU 90 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 3jt1A1 LEU 90 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 3jt1A1 THR 91 H 0.02 0.04 0.22 -0.55 8.28 8.01 3jt1A1 THR 91 HA 0.03 0.29 0.66 -0.75 4.39 4.62 3jt1A1 THR 91 HB -0.03 0.04 0.21 -0.04 4.32 4.50 3jt1A1 THR 91 HG23 -0.02 0.06 0.12 -0.04 1.22 1.34 3jt1A1 PRO 92 HA 0.27 0.08 0.54 -0.51 4.44 4.82 3jt1A1 PRO 92 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 3jt1A1 PRO 92 HB3 0.05 0.05 0.07 -0.04 2.02 2.14 3jt1A1 PRO 92 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 3jt1A1 PRO 92 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 3jt1A1 PRO 92 HD2 0.01 0.13 0.25 -0.04 3.68 4.04 3jt1A1 PRO 92 HD3 0.10 0.24 0.14 -0.04 3.65 4.08 3jt1A1 ASN 93 H -0.05 0.16 -0.22 -0.55 8.53 7.88 3jt1A1 ASN 93 HA -0.04 0.14 0.38 -0.75 4.76 4.48 3jt1A1 ASN 93 HB2 -0.18 0.04 0.08 -0.04 2.88 2.78 3jt1A1 ASN 93 HB3 -0.21 0.04 0.00 -0.04 2.79 2.58 3jt1A1 ASN 93 HD21 -0.16 -0.01 -0.02 -0.04 7.03 6.81 3jt1A1 ASN 93 HD22 -0.20 0.09 0.00 -0.04 7.74 7.59 3jt1A1 GLU 94 H -0.04 0.12 -0.19 -0.55 8.60 7.94 3jt1A1 GLU 94 HA 0.02 0.08 0.38 -0.75 4.29 4.01 3jt1A1 GLU 94 HB2 0.02 -0.07 0.20 -0.04 2.09 2.20 3jt1A1 GLU 94 HB3 0.12 0.06 0.03 -0.04 1.99 2.16 3jt1A1 GLU 94 HG2 0.11 0.01 -0.01 -0.04 2.34 2.41 3jt1A1 GLU 94 HG3 -0.19 -0.00 0.04 -0.04 2.34 2.14 3jt1A1 ILE 95 H -0.01 0.50 -0.24 -0.55 8.25 7.95 3jt1A1 ILE 95 HA -0.02 0.07 0.34 -0.75 4.18 3.81 3jt1A1 ILE 95 HB -0.15 0.07 0.09 -0.04 1.89 1.86 3jt1A1 ILE 95 HG12 -0.20 0.03 -0.01 -0.04 1.49 1.26 3jt1A1 ILE 95 HG13 -0.13 -0.02 -0.15 -0.04 1.21 0.87 3jt1A1 ILE 95 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.53 3jt1A1 ILE 95 HD13 -0.74 -0.01 -0.20 -0.04 0.88 -0.11 3jt1A1 ASN 96 H 0.03 0.53 -0.16 -0.55 8.53 8.39 3jt1A1 ASN 96 HA -0.00 -0.08 0.44 -0.75 4.76 4.36 3jt1A1 ASN 96 HB2 0.02 0.16 0.17 -0.04 2.88 3.20 3jt1A1 ASN 96 HB3 -0.01 -0.01 -0.07 -0.04 2.79 2.66 3jt1A1 ASN 96 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 3jt1A1 ASN 96 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 3jt1A1 TRP 97 H 0.21 0.55 -0.14 -0.55 7.97 8.05 3jt1A1 TRP 97 HA -0.09 0.03 0.60 -0.75 4.62 4.40 3jt1A1 TRP 97 HB2 -0.04 -0.01 0.15 -0.04 3.23 3.29 3jt1A1 TRP 97 HB3 0.02 0.12 0.17 -0.04 3.23 3.50 3jt1A1 TRP 97 HD1 0.24 0.07 -0.04 -0.04 7.22 7.45 3jt1A1 TRP 97 HE1 0.10 -0.05 -0.01 -0.04 10.20 10.20 3jt1A1 TRP 97 HE3 -0.08 -0.03 -0.01 -0.04 7.59 7.44 3jt1A1 TRP 97 HZ2 0.09 -0.10 0.00 -0.04 7.44 7.39 3jt1A1 TRP 97 HZ3 0.02 0.02 -0.15 -0.04 7.13 6.98 3jt1A1 TRP 97 HH2 0.18 0.11 -0.10 -0.04 7.19 7.34 3jt1A1 ASN 98 H 0.12 0.48 -0.17 -0.55 8.53 8.41 3jt1A1 ASN 98 HA -0.21 0.01 0.43 -0.75 4.76 4.24 3jt1A1 ASN 98 HB2 0.02 0.11 0.18 -0.04 2.88 3.14 3jt1A1 ASN 98 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 3jt1A1 ASN 98 HD21 0.09 0.01 -0.04 -0.04 7.03 7.04 3jt1A1 ASN 98 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3jt1A1 VAL 99 H -0.03 0.50 -0.20 -0.55 8.24 7.97 3jt1A1 VAL 99 HA 0.12 0.01 0.36 -0.75 4.13 3.85 3jt1A1 VAL 99 HB -0.02 0.08 0.07 -0.04 2.12 2.21 3jt1A1 VAL 99 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 3jt1A1 VAL 99 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 3jt1A1 ALA 100 H -0.14 0.46 -0.16 -0.55 8.40 8.01 3jt1A1 ALA 100 HA 0.00 -0.01 0.27 -0.75 4.34 3.84 3jt1A1 ALA 100 HB3 -0.38 0.05 0.05 -0.04 1.41 1.08 3jt1A1 LYS 101 H -0.48 0.45 -0.28 -0.55 8.42 7.55 3jt1A1 LYS 101 HA -0.26 0.01 0.31 -0.75 4.32 3.62 3jt1A1 LYS 101 HB2 -0.37 0.09 0.11 -0.04 1.87 1.65 3jt1A1 LYS 101 HB3 -0.25 -0.07 -0.05 -0.04 1.79 1.38 3jt1A1 LYS 101 HG2 -0.80 -0.04 -0.01 -0.04 1.46 0.58 3jt1A1 LYS 101 HG3 -1.56 0.16 -0.02 -0.04 1.46 -0.01 3jt1A1 LYS 101 HD2 -0.19 -0.05 -0.02 -0.04 1.69 1.39 3jt1A1 LYS 101 HD3 -0.28 -0.06 -0.03 -0.04 1.68 1.27 3jt1A1 LYS 101 HE2 -0.34 -0.00 -0.10 -0.04 2.99 2.51 3jt1A1 LYS 101 HE3 -0.24 0.04 -0.01 -0.04 2.99 2.74 3jt1A1 ALA 102 H -0.11 0.48 -0.12 -0.55 8.40 8.11 3jt1A1 ALA 102 HA -0.20 -0.01 0.51 -0.75 4.34 3.88 3jt1A1 ALA 102 HB3 -0.13 -0.02 0.08 -0.04 1.41 1.30 3jt1A1 TYR 103 H 0.15 0.45 -0.43 -0.55 8.29 7.91 3jt1A1 TYR 103 HA -0.01 0.13 0.97 -0.75 4.56 4.89 3jt1A1 TYR 103 HB2 0.23 0.08 0.06 -0.04 3.06 3.38 3jt1A1 TYR 103 HB3 0.15 -0.17 0.08 -0.04 2.98 2.99 3jt1A1 TYR 103 HD2 0.11 0.11 -0.06 -0.04 7.15 7.27 3jt1A1 TYR 103 HE2 0.12 -0.04 -0.06 -0.04 6.85 6.83 3jt1A1 PRO 104 HA 0.15 0.30 0.47 -0.51 4.44 4.86 3jt1A1 PRO 104 HB2 -0.03 -0.06 -0.02 -0.04 2.28 2.14 3jt1A1 PRO 104 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 3jt1A1 PRO 104 HG2 -0.06 -0.09 0.03 -0.04 2.03 1.88 3jt1A1 PRO 104 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 3jt1A1 PRO 104 HD2 -0.12 0.16 -0.08 -0.04 3.68 3.59 3jt1A1 PRO 104 HD3 -0.04 0.47 -0.33 -0.04 3.65 3.71 3jt1A1 GLU 105 H -0.08 0.13 -0.23 -0.55 8.60 7.88 3jt1A1 GLU 105 HA -0.05 0.09 0.49 -0.75 4.29 4.06 3jt1A1 GLU 105 HB2 -0.17 -0.01 0.06 -0.04 2.09 1.93 3jt1A1 GLU 105 HB3 -0.15 -0.01 0.06 -0.04 1.99 1.85 3jt1A1 GLU 105 HG2 -1.06 0.05 -0.21 -0.04 2.34 1.08 3jt1A1 GLU 105 HG3 -0.58 -0.03 -0.06 -0.04 2.34 1.64 3jt1A1 TYR 106 H 0.11 0.38 -0.46 -0.55 8.29 7.76 3jt1A1 TYR 106 HA -0.00 0.16 0.82 -0.75 4.56 4.79 3jt1A1 TYR 106 HB2 0.05 0.10 -0.01 -0.04 3.06 3.16 3jt1A1 TYR 106 HB3 -0.11 -0.05 0.05 -0.04 2.98 2.83 3jt1A1 TYR 106 HD2 -0.19 0.09 -0.12 -0.04 7.15 6.88 3jt1A1 TYR 106 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 3jt1A1 TYR 107 H 0.26 0.36 -0.03 -0.55 8.29 8.32 3jt1A1 TYR 107 HA 0.10 0.08 0.78 -0.75 4.56 4.77 3jt1A1 TYR 107 HB2 0.14 -0.05 -0.20 -0.04 3.06 2.91 3jt1A1 TYR 107 HB3 0.16 0.04 0.06 -0.04 2.98 3.21 3jt1A1 TYR 107 HD2 0.11 0.03 -0.15 -0.04 7.15 7.10 3jt1A1 TYR 107 HE2 0.09 -0.04 -0.04 -0.04 6.85 6.82 3jt1A1 GLU 108 H -0.19 0.10 0.02 -0.55 8.60 7.98 3jt1A1 GLU 108 HA -0.01 0.11 0.53 -0.75 4.29 4.18 3jt1A1 GLU 108 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 3jt1A1 GLU 108 HB3 -0.10 -0.03 0.12 -0.04 1.99 1.93 3jt1A1 GLU 108 HG2 -0.02 0.01 -0.30 -0.04 2.34 1.99 3jt1A1 GLU 108 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 3jt1A1 HIS 109 H -0.17 0.26 0.23 -0.55 8.41 8.18 3jt1A1 HIS 109 HA 0.12 0.02 0.47 -0.75 4.63 4.49 3jt1A1 HIS 109 HB2 0.35 -0.04 -0.01 -0.04 3.26 3.53 3jt1A1 HIS 109 HB3 0.34 0.07 -0.35 -0.04 3.20 3.21 3jt1A1 HIS 109 HD2 0.16 0.40 -0.08 -0.04 6.97 7.40 3jt1A1 HIS 109 HE1 -0.19 -0.09 -0.12 -0.04 7.75 7.30 3jt1A1 GLU 110 H 0.25 0.08 0.08 -0.55 8.60 8.46 3jt1A1 GLU 110 HA 0.07 0.03 0.43 -0.75 4.29 4.07 3jt1A1 GLU 110 HB2 0.16 0.17 -0.03 -0.04 2.09 2.34 3jt1A1 GLU 110 HB3 0.09 -0.05 0.14 -0.04 1.99 2.13 3jt1A1 GLU 110 HG2 0.09 -0.09 0.03 -0.04 2.34 2.33 3jt1A1 GLU 110 HG3 0.12 0.01 0.05 -0.04 2.34 2.48 3jt1A1 LYS 111 H 0.12 0.03 0.13 -0.55 8.42 8.15 3jt1A1 LYS 111 HA 0.35 0.09 0.54 -0.75 4.32 4.54 3jt1A1 LYS 111 HB2 0.11 -0.01 0.10 -0.04 1.87 2.03 3jt1A1 LYS 111 HB3 0.10 -0.05 0.06 -0.04 1.79 1.86 3jt1A1 LYS 111 HG2 0.15 0.20 -0.07 -0.04 1.46 1.70 3jt1A1 LYS 111 HG3 0.12 -0.04 0.05 -0.04 1.46 1.54 3jt1A1 LYS 111 HD2 0.06 -0.07 -0.03 -0.04 1.69 1.61 3jt1A1 LYS 111 HD3 0.07 0.01 -0.15 -0.04 1.68 1.57 3jt1A1 LYS 111 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 3jt1A1 LYS 111 HE3 0.06 0.09 -0.01 -0.04 2.99 3.08 3jt1A1 LEU 112 H 0.38 0.06 0.12 -0.55 8.37 8.39 3jt1A1 LEU 112 HA -0.01 0.27 0.60 -0.75 4.35 4.45 3jt1A1 LEU 112 HB2 0.36 -0.02 0.13 -0.04 1.64 2.07 3jt1A1 LEU 112 HB3 0.16 -0.09 0.14 -0.04 1.64 1.81 3jt1A1 LEU 112 HG -0.00 0.23 -0.20 -0.04 1.64 1.63 3jt1A1 LEU 112 HD13 -0.18 0.04 -0.01 -0.04 0.93 0.75 3jt1A1 LEU 112 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3jt1A1 PRO 113 HA 0.04 0.05 0.43 -0.51 4.44 4.45 3jt1A1 PRO 113 HB2 0.03 0.00 -0.29 -0.04 2.28 1.98 3jt1A1 PRO 113 HB3 0.03 0.02 -0.00 -0.04 2.02 2.03 3jt1A1 PRO 113 HG2 0.00 -0.07 -0.42 -0.04 2.03 1.50 3jt1A1 PRO 113 HG3 0.01 0.18 -0.51 -0.04 2.03 1.68 3jt1A1 PRO 113 HD2 -0.06 0.25 0.18 -0.04 3.68 4.01 3jt1A1 PRO 113 HD3 0.02 0.40 0.25 -0.04 3.65 4.28 3jt1A1 ASP 114 H 0.03 0.11 0.10 -0.55 8.40 8.09 3jt1A1 ASP 114 HA 0.02 0.12 0.62 -0.75 4.63 4.63 3jt1A1 ASP 114 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 3jt1A1 ASP 114 HB3 0.02 -0.02 0.20 -0.04 2.70 2.85 3jt1A1 VAL 115 H 0.04 0.31 0.19 -0.55 8.24 8.22 3jt1A1 VAL 115 HA 0.06 0.17 0.89 -0.75 4.13 4.49 3jt1A1 VAL 115 HB 0.09 0.00 0.05 -0.04 2.12 2.21 3jt1A1 VAL 115 HG13 0.18 0.01 -0.17 -0.04 0.97 0.95 3jt1A1 VAL 115 HG23 0.07 0.00 -0.35 -0.04 0.95 0.63 3jt1A1 THR 116 H 0.05 0.20 0.16 -0.55 8.28 8.15 3jt1A1 THR 116 HA 0.11 0.29 0.83 -0.75 4.39 4.86 3jt1A1 THR 116 HB -0.02 0.02 0.05 -0.04 4.32 4.34 3jt1A1 THR 116 HG23 0.02 -0.04 -0.24 -0.04 1.22 0.92 3jt1A1 PHE 117 H 0.28 0.65 0.22 -0.55 8.34 8.94 3jt1A1 PHE 117 HA 0.19 0.23 0.80 -0.75 4.62 5.08 3jt1A1 PHE 117 HB2 0.21 0.01 -0.22 -0.04 3.15 3.11 3jt1A1 PHE 117 HB3 0.18 0.01 0.10 -0.04 3.06 3.31 3jt1A1 PHE 117 HD2 0.18 -0.01 -0.05 -0.04 7.28 7.36 3jt1A1 PHE 117 HE2 -0.00 0.06 -0.03 -0.04 7.38 7.36 3jt1A1 PHE 117 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.23 3jt1A1 GLY 118 H -0.25 0.59 0.26 -0.55 8.43 8.47 3jt1A1 GLY 118 HA2 -0.17 0.13 0.40 -0.51 4.01 3.86 3jt1A1 GLY 118 HA3 -0.14 0.04 0.49 -0.51 4.01 3.88 3jt1A1 GLY 119 H -0.01 0.11 -0.20 -0.55 8.43 7.79 3jt1A1 GLY 119 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 3jt1A1 GLY 119 HA3 0.04 0.10 0.34 -0.51 4.01 3.99 3jt1A1 PHE 120 H 0.23 0.25 -0.48 -0.55 8.34 7.80 3jt1A1 PHE 120 HA 0.06 0.10 0.81 -0.75 4.62 4.84 3jt1A1 PHE 120 HB2 0.07 0.05 -0.08 -0.04 3.15 3.14 3jt1A1 PHE 120 HB3 0.13 0.11 0.07 -0.04 3.06 3.33 3jt1A1 PHE 120 HD2 0.09 0.00 -0.15 -0.04 7.28 7.18 3jt1A1 PHE 120 HE2 0.23 0.01 0.06 -0.04 7.38 7.64 3jt1A1 PHE 120 HZ 0.42 -0.07 0.00 -0.04 7.32 7.64 3jt1A1 LYS 121 H -0.56 0.12 0.14 -0.55 8.42 7.57 3jt1A1 LYS 121 HA 0.00 0.19 0.68 -0.75 4.32 4.44 3jt1A1 LYS 121 HB2 -0.14 -0.05 0.08 -0.04 1.87 1.72 3jt1A1 LYS 121 HB3 -0.22 -0.03 0.11 -0.04 1.79 1.61 3jt1A1 LYS 121 HG2 -0.02 0.18 -0.01 -0.04 1.46 1.57 3jt1A1 LYS 121 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.29 3jt1A1 LYS 121 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 3jt1A1 LYS 121 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.52 3jt1A1 LYS 121 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 3jt1A1 LYS 121 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 3jt1A1 VAL 122 H 0.11 0.57 0.32 -0.55 8.24 8.70 3jt1A1 VAL 122 HA 0.23 0.10 0.41 -0.75 4.13 4.12 3jt1A1 VAL 122 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 3jt1A1 VAL 122 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.73 3jt1A1 VAL 122 HG23 0.14 0.04 -0.10 -0.04 0.95 0.98 3jt1A1 ARG 123 H 0.15 0.43 0.38 -0.55 8.46 8.88 3jt1A1 ARG 123 HA -0.05 0.20 0.89 -0.75 4.34 4.62 3jt1A1 ARG 123 HB2 0.13 -0.01 0.19 -0.04 1.90 2.17 3jt1A1 ARG 123 HB3 0.00 -0.21 0.15 -0.04 1.80 1.69 3jt1A1 ARG 123 HG2 0.03 -0.02 0.01 -0.04 1.67 1.66 3jt1A1 ARG 123 HG3 0.17 0.28 -0.01 -0.04 1.67 2.07 3jt1A1 ARG 123 HD2 0.54 0.02 0.04 -0.04 3.22 3.77 3jt1A1 ARG 123 HD3 0.08 -0.08 0.03 -0.04 3.22 3.22 3jt1A1 ASP 124 H -0.10 0.19 0.15 -0.55 8.40 8.09 3jt1A1 ASP 124 HA -0.93 0.22 0.89 -0.75 4.63 4.05 3jt1A1 ASP 124 HB2 0.41 0.03 0.16 -0.04 2.71 3.27 3jt1A1 ASP 124 HB3 -0.21 0.05 0.02 -0.04 2.70 2.52 3jt1A1 SER 125 H -0.06 0.03 -0.11 -0.55 8.46 7.78 3jt1A1 SER 125 HA 0.02 0.19 0.47 -0.75 4.49 4.41 3jt1A1 SER 125 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 3jt1A1 SER 125 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 3jt1A1 ASN 126 H 0.02 0.07 -0.43 -0.55 8.53 7.64 3jt1A1 ASN 126 HA 0.13 0.05 0.15 -0.75 4.76 4.32 3jt1A1 ASN 126 HB2 0.06 0.16 0.14 -0.04 2.88 3.20 3jt1A1 ASN 126 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 3jt1A1 ASN 126 HD21 0.36 0.01 -0.09 -0.04 7.03 7.27 3jt1A1 ASN 126 HD22 0.29 -0.02 -0.12 -0.04 7.74 7.84 3jt1A1 GLU 127 H -0.10 -0.06 -0.17 -0.55 8.60 7.73 3jt1A1 GLU 127 HA -0.11 0.22 0.24 -0.75 4.29 3.89 3jt1A1 GLU 127 HB2 -0.25 -0.01 0.03 -0.04 2.09 1.82 3jt1A1 GLU 127 HB3 -0.16 0.03 -0.08 -0.04 1.99 1.74 3jt1A1 GLU 127 HG2 -0.43 -0.08 0.02 -0.04 2.34 1.81 3jt1A1 GLU 127 HG3 -1.15 0.00 -0.13 -0.04 2.34 1.01 3jt1A1 PHE 128 H -0.10 0.15 -0.02 -0.55 8.34 7.82 3jt1A1 PHE 128 HA -0.15 0.02 0.55 -0.75 4.62 4.29 3jt1A1 PHE 128 HB2 0.01 0.07 -0.10 -0.04 3.15 3.09 3jt1A1 PHE 128 HB3 -0.37 0.01 -0.06 -0.04 3.06 2.59 3jt1A1 PHE 128 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 3jt1A1 PHE 128 HE2 0.07 0.01 -0.14 -0.04 7.38 7.29 3jt1A1 PHE 128 HZ 0.12 0.00 -0.07 -0.04 7.32 7.33 3jt1A1 LYS 129 H -0.15 0.10 0.28 -0.55 8.42 8.08 3jt1A1 LYS 129 HA 0.04 0.39 1.10 -0.75 4.32 5.10 3jt1A1 LYS 129 HB2 -0.04 -0.10 0.14 -0.04 1.87 1.83 3jt1A1 LYS 129 HB3 0.02 0.01 0.00 -0.04 1.79 1.79 3jt1A1 LYS 129 HG2 0.03 0.08 -0.03 -0.04 1.46 1.50 3jt1A1 LYS 129 HG3 -0.00 0.11 -0.31 -0.04 1.46 1.22 3jt1A1 LYS 129 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.62 3jt1A1 LYS 129 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3jt1A1 LYS 129 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 3jt1A1 LYS 129 HE3 -0.03 0.11 0.02 -0.04 2.99 3.05 3jt1A1 PHE 130 H 0.24 0.67 0.33 -0.55 8.34 9.03 3jt1A1 PHE 130 HA 0.09 0.10 0.93 -0.75 4.62 4.98 3jt1A1 PHE 130 HB2 0.12 -0.00 -0.13 -0.04 3.15 3.10 3jt1A1 PHE 130 HB3 0.03 0.04 -0.21 -0.04 3.06 2.88 3jt1A1 PHE 130 HD2 0.01 0.11 -0.63 -0.04 7.28 6.73 3jt1A1 PHE 130 HE2 0.01 0.05 -0.42 -0.04 7.38 6.97 3jt1A1 PHE 130 HZ -0.06 0.20 -0.27 -0.04 7.32 7.15 3jt1A1 LYS 131 H 0.23 0.04 0.27 -0.55 8.42 8.40 3jt1A1 LYS 131 HA 0.21 0.40 1.03 -0.75 4.32 5.20 3jt1A1 LYS 131 HB2 0.19 -0.09 0.24 -0.04 1.87 2.17 3jt1A1 LYS 131 HB3 0.14 -0.06 0.11 -0.04 1.79 1.93 3jt1A1 LYS 131 HG2 0.11 0.14 0.08 -0.04 1.46 1.74 3jt1A1 LYS 131 HG3 0.11 -0.06 0.08 -0.04 1.46 1.55 3jt1A1 LYS 131 HD2 0.09 -0.05 0.04 -0.04 1.69 1.73 3jt1A1 LYS 131 HD3 0.07 0.03 0.02 -0.04 1.68 1.76 3jt1A1 LYS 131 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 3jt1A1 LYS 131 HE3 0.06 -0.00 0.04 -0.04 2.99 3.04 3jt1A1 THR 132 H 0.20 0.51 0.21 -0.55 8.28 8.65 3jt1A1 THR 132 HA 0.17 0.18 0.86 -0.75 4.39 4.85 3jt1A1 THR 132 HB -0.19 0.01 0.12 -0.04 4.32 4.22 3jt1A1 THR 132 HG23 0.08 0.02 -0.14 -0.04 1.22 1.14 3jt1A1 ASN 133 H 0.09 0.09 -0.02 -0.55 8.53 8.14 3jt1A1 ASN 133 HA -0.05 0.23 0.59 -0.75 4.76 4.78 3jt1A1 ASN 133 HB2 -0.27 0.04 0.22 -0.04 2.88 2.82 3jt1A1 ASN 133 HB3 -0.54 0.02 0.09 -0.04 2.79 2.32 3jt1A1 ASN 133 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 3jt1A1 ASN 133 HD22 -0.09 0.06 0.10 -0.04 7.74 7.76 3jt1A1 VAL 134 H 0.17 0.22 -0.52 -0.55 8.24 7.56 3jt1A1 VAL 134 HA 0.07 0.18 0.86 -0.75 4.13 4.49 3jt1A1 VAL 134 HB 0.15 -0.09 0.08 -0.04 2.12 2.22 3jt1A1 VAL 134 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 3jt1A1 VAL 134 HG23 0.05 -0.03 -0.17 -0.04 0.95 0.76 3jt1A1 GLN 135 H 0.08 0.61 0.21 -0.55 8.47 8.83 3jt1A1 GLN 135 HA 0.16 0.17 1.03 -0.75 4.36 4.97 3jt1A1 GLN 135 HB2 0.07 0.07 0.10 -0.04 2.15 2.35 3jt1A1 GLN 135 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 3jt1A1 GLN 135 HG2 0.22 -0.02 -0.11 -0.04 2.40 2.45 3jt1A1 GLN 135 HG3 0.18 -0.11 -0.61 -0.04 2.39 1.82 3jt1A1 GLN 135 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 3jt1A1 GLN 135 HE22 0.11 0.41 0.09 -0.04 7.69 8.26 3jt1A1 THR 136 H 0.14 0.61 0.41 -0.55 8.28 8.90 3jt1A1 THR 136 HA 0.06 0.28 1.20 -0.75 4.39 5.18 3jt1A1 THR 136 HB 0.39 0.03 0.16 -0.04 4.32 4.87 3jt1A1 THR 136 HG23 -0.16 -0.02 -0.09 -0.04 1.22 0.92 3jt1A1 SER 137 H 0.09 0.56 0.45 -0.55 8.46 9.02 3jt1A1 SER 137 HA 0.12 0.18 0.79 -0.75 4.49 4.83 3jt1A1 SER 137 HB2 0.07 0.00 0.04 -0.04 3.95 4.02 3jt1A1 SER 137 HB3 0.07 -0.16 0.14 -0.04 3.93 3.94 3jt1A1 ILE 138 H 0.23 0.20 0.22 -0.55 8.25 8.35 3jt1A1 ILE 138 HA -0.01 0.31 1.02 -0.75 4.18 4.75 3jt1A1 ILE 138 HB 0.06 -0.05 0.13 -0.04 1.89 1.99 3jt1A1 ILE 138 HG12 0.15 0.04 -0.18 -0.04 1.49 1.46 3jt1A1 ILE 138 HG13 0.40 -0.04 -0.43 -0.04 1.21 1.10 3jt1A1 ILE 138 HG23 -0.63 -0.03 -0.11 -0.04 0.93 0.11 3jt1A1 ILE 138 HD13 0.12 0.00 -0.09 -0.04 0.88 0.88 3jt1A1 TRP 139 H 0.03 0.74 0.23 -0.55 7.97 8.43 3jt1A1 TRP 139 HA -0.07 0.06 0.54 -0.75 4.62 4.40 3jt1A1 TRP 139 HB2 0.01 0.01 -0.01 -0.04 3.23 3.20 3jt1A1 TRP 139 HB3 0.05 0.03 0.14 -0.04 3.23 3.41 3jt1A1 TRP 139 HD1 0.07 0.25 -0.02 -0.04 7.22 7.47 3jt1A1 TRP 139 HE1 -0.01 -0.05 -0.10 -0.04 10.20 10.00 3jt1A1 TRP 139 HE3 0.01 0.14 0.17 -0.04 7.59 7.87 3jt1A1 TRP 139 HZ2 -0.01 -0.05 0.01 -0.04 7.44 7.35 3jt1A1 TRP 139 HZ3 0.02 -0.03 0.04 -0.04 7.13 7.12 3jt1A1 TRP 139 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15 3jt1A1 PHE 140 H -0.61 0.18 -0.01 -0.55 8.34 7.34 3jt1A1 PHE 140 HA -0.05 0.08 0.95 -0.75 4.62 4.84 3jt1A1 PHE 140 HB2 -0.22 -0.03 0.10 -0.04 3.15 2.97 3jt1A1 PHE 140 HB3 -0.11 0.07 -0.02 -0.04 3.06 2.96 3jt1A1 PHE 140 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 3jt1A1 PHE 140 HE2 0.03 0.01 -0.43 -0.04 7.38 6.96 3jt1A1 PHE 140 HZ 0.06 0.05 -0.20 -0.04 7.32 7.20 3jt1A1 SER 141 H 0.15 0.17 0.09 -0.55 8.46 8.33 3jt1A1 SER 141 HA -0.02 0.04 0.54 -0.75 4.49 4.29 3jt1A1 SER 141 HB2 0.39 0.20 0.03 -0.04 3.95 4.53 3jt1A1 SER 141 HB3 0.20 0.01 0.00 -0.04 3.93 4.10 3jt1A1 ILE 142 H 0.04 0.12 0.16 -0.55 8.25 8.02 3jt1A1 ILE 142 HA 0.01 0.22 0.73 -0.75 4.18 4.39 3jt1A1 ILE 142 HB 0.01 0.02 0.19 -0.04 1.89 2.07 3jt1A1 ILE 142 HG12 0.06 -0.04 0.05 -0.04 1.49 1.51 3jt1A1 ILE 142 HG13 0.04 0.01 -0.08 -0.04 1.21 1.14 3jt1A1 ILE 142 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 3jt1A1 ILE 142 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 3jt1A1 LYS 143 H 0.09 0.16 -0.32 -0.55 8.42 7.80 3jt1A1 LYS 143 HA 0.05 0.24 0.88 -0.75 4.32 4.73 3jt1A1 LYS 143 HB2 0.08 0.02 0.12 -0.04 1.87 2.05 3jt1A1 LYS 143 HB3 0.05 -0.10 0.03 -0.04 1.79 1.74 3jt1A1 LYS 143 HG2 0.04 0.10 -0.04 -0.04 1.46 1.52 3jt1A1 LYS 143 HG3 0.06 -0.06 -0.33 -0.04 1.46 1.09 3jt1A1 LYS 143 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 3jt1A1 LYS 143 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3jt1A1 LYS 143 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 3jt1A1 LYS 143 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 3jt1A1 PRO 144 HA 0.08 0.36 0.45 -0.51 4.44 4.81 3jt1A1 PRO 144 HB2 0.04 -0.05 0.05 -0.04 2.28 2.27 3jt1A1 PRO 144 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 3jt1A1 PRO 144 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 3jt1A1 PRO 144 HG3 0.03 0.22 0.01 -0.04 2.03 2.25 3jt1A1 PRO 144 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 3jt1A1 PRO 144 HD3 0.03 0.27 0.05 -0.04 3.65 3.97 3jt1A1 GLU 145 H 0.05 0.10 -0.39 -0.55 8.60 7.82 3jt1A1 GLU 145 HA 0.07 0.00 0.44 -0.75 4.29 4.04 3jt1A1 GLU 145 HB2 0.04 0.04 -0.07 -0.04 2.09 2.05 3jt1A1 GLU 145 HB3 0.04 -0.00 0.08 -0.04 1.99 2.07 3jt1A1 GLU 145 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 3jt1A1 GLU 145 HG3 0.04 -0.02 0.00 -0.04 2.34 2.32 3jt1A1 LEU 146 H 0.08 0.50 -0.28 -0.55 8.37 8.12 3jt1A1 LEU 146 HA 0.04 0.12 0.78 -0.75 4.35 4.54 3jt1A1 LEU 146 HB2 0.01 -0.02 -0.11 -0.04 1.64 1.48 3jt1A1 LEU 146 HB3 0.05 0.02 0.10 -0.04 1.64 1.77 3jt1A1 LEU 146 HG -0.09 -0.06 -0.46 -0.04 1.64 0.99 3jt1A1 LEU 146 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.63 3jt1A1 LEU 146 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3jt1A1 PHE 147 H 0.24 0.18 0.09 -0.55 8.34 8.29 3jt1A1 PHE 147 HA 0.15 0.07 0.29 -0.75 4.62 4.38 3jt1A1 PHE 147 HB2 0.07 -0.01 0.02 -0.04 3.15 3.19 3jt1A1 PHE 147 HB3 0.05 0.11 0.05 -0.04 3.06 3.23 3jt1A1 PHE 147 HD2 -0.08 -0.03 -0.08 -0.04 7.28 7.06 3jt1A1 PHE 147 HE2 -0.55 -0.01 -0.05 -0.04 7.38 6.73 3jt1A1 PHE 147 HZ -0.45 -0.01 -0.02 -0.04 7.32 6.80 3jt1A1 MET 148 H -0.81 0.12 -0.26 -0.55 8.47 6.97 3jt1A1 MET 148 HA -0.46 0.10 0.50 -0.75 4.52 3.90 3jt1A1 MET 148 HB2 -0.30 0.16 -0.32 -0.04 2.15 1.65 3jt1A1 MET 148 HB3 -1.04 -0.05 -0.14 -0.04 2.03 0.77 3jt1A1 MET 148 HG2 -0.71 0.04 -0.23 -0.04 2.63 1.69 3jt1A1 MET 148 HG3 -1.25 -0.01 -0.02 -0.04 2.56 1.23 3jt1A1 MET 148 HE3 0.03 0.01 -0.12 -0.04 2.10 1.99 3jt1A1 PRO 149 HA -0.25 0.11 0.53 -0.51 4.44 4.32 3jt1A1 PRO 149 HB2 -0.22 -0.11 0.00 -0.04 2.28 1.91 3jt1A1 PRO 149 HB3 -0.11 0.08 0.12 -0.04 2.02 2.07 3jt1A1 PRO 149 HG2 -0.11 0.07 0.06 -0.04 2.03 2.01 3jt1A1 PRO 149 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 3jt1A1 PRO 149 HD2 -1.03 0.07 0.15 -0.04 3.68 2.83 3jt1A1 PRO 149 HD3 -0.21 0.20 0.13 -0.04 3.65 3.74 3jt1A1 SER 150 H -0.18 0.17 0.17 -0.55 8.46 8.08 3jt1A1 SER 150 HA -0.21 0.13 0.32 -0.75 4.49 3.97 3jt1A1 SER 150 HB2 -0.08 0.07 0.06 -0.04 3.95 3.96 3jt1A1 SER 150 HB3 -0.11 0.04 0.15 -0.04 3.93 3.97 3jt1A1 LYS 151 H -0.15 0.06 -0.21 -0.55 8.42 7.57 3jt1A1 LYS 151 HA -0.09 0.10 0.37 -0.75 4.32 3.95 3jt1A1 LYS 151 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 3jt1A1 LYS 151 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 3jt1A1 LYS 151 HG2 -0.09 0.04 -0.28 -0.04 1.46 1.09 3jt1A1 LYS 151 HG3 -0.05 0.05 -0.01 -0.04 1.46 1.40 3jt1A1 LYS 151 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 3jt1A1 LYS 151 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 3jt1A1 LYS 151 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3jt1A1 LYS 151 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3jt1A1 GLN 152 H -0.34 0.13 -0.22 -0.55 8.47 7.49 3jt1A1 GLN 152 HA -0.21 0.13 0.53 -0.75 4.36 4.05 3jt1A1 GLN 152 HB2 -0.80 0.05 0.04 -0.04 2.15 1.40 3jt1A1 GLN 152 HB3 -0.57 0.06 -0.08 -0.04 2.02 1.38 3jt1A1 GLN 152 HG2 -1.43 0.02 0.01 -0.04 2.40 0.96 3jt1A1 GLN 152 HG3 -0.34 0.02 -0.05 -0.04 2.39 1.98 3jt1A1 GLN 152 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.83 3jt1A1 GLN 152 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 3jt1A1 GLN 153 H -0.34 0.40 -0.18 -0.55 8.47 7.81 3jt1A1 GLN 153 HA -0.11 0.07 0.48 -0.75 4.36 4.05 3jt1A1 GLN 153 HB2 -0.22 0.04 0.10 -0.04 2.15 2.03 3jt1A1 GLN 153 HB3 -0.04 0.00 -0.08 -0.04 2.02 1.86 3jt1A1 GLN 153 HG2 -1.21 0.01 -0.03 -0.04 2.40 1.12 3jt1A1 GLN 153 HG3 -0.68 -0.01 -0.14 -0.04 2.39 1.53 3jt1A1 GLN 153 HE21 -0.38 -0.09 -0.04 -0.04 6.97 6.41 3jt1A1 GLN 153 HE22 -0.76 0.36 -0.18 -0.04 7.69 7.07 3jt1A1 GLU 154 H -0.07 0.62 -0.10 -0.55 8.60 8.49 3jt1A1 GLU 154 HA 0.04 0.03 0.36 -0.75 4.29 3.97 3jt1A1 GLU 154 HB2 -0.03 0.04 0.09 -0.04 2.09 2.16 3jt1A1 GLU 154 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 3jt1A1 GLU 154 HG2 -0.03 0.11 0.03 -0.04 2.34 2.41 3jt1A1 GLU 154 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 3jt1A1 ALA 155 H -0.04 0.44 -0.16 -0.55 8.40 8.10 3jt1A1 ALA 155 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 3jt1A1 ALA 155 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 3jt1A1 LEU 156 H 0.04 0.44 -0.30 -0.55 8.37 7.99 3jt1A1 LEU 156 HA 0.06 0.06 0.45 -0.75 4.35 4.16 3jt1A1 LEU 156 HB2 0.26 0.07 0.15 -0.04 1.64 2.08 3jt1A1 LEU 156 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 3jt1A1 LEU 156 HG 0.04 0.08 0.01 -0.04 1.64 1.73 3jt1A1 LEU 156 HD13 0.20 -0.04 -0.11 -0.04 0.93 0.94 3jt1A1 LEU 156 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 3jt1A1 LYS 157 H 0.12 0.63 0.00 -0.55 8.42 8.62 3jt1A1 LYS 157 HA -0.00 0.00 0.42 -0.75 4.32 3.98 3jt1A1 LYS 157 HB2 0.05 0.05 0.18 -0.04 1.87 2.11 3jt1A1 LYS 157 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 3jt1A1 LYS 157 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3jt1A1 LYS 157 HG3 0.15 0.04 0.02 -0.04 1.46 1.63 3jt1A1 LYS 157 HD2 0.09 -0.04 -0.10 -0.04 1.69 1.59 3jt1A1 LYS 157 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 3jt1A1 LYS 157 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.98 3jt1A1 LYS 157 HE3 0.20 0.03 -0.04 -0.04 2.99 3.14 3jt1A1 ARG 158 H 0.03 0.78 -0.21 -0.55 8.46 8.50 3jt1A1 ARG 158 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 3jt1A1 ARG 158 HB2 0.02 0.10 0.08 -0.04 1.90 2.06 3jt1A1 ARG 158 HB3 0.05 0.05 0.02 -0.04 1.80 1.87 3jt1A1 ARG 158 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.60 3jt1A1 ARG 158 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 3jt1A1 ARG 158 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 3jt1A1 ARG 158 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 3jt1A1 ARG 159 H 0.07 0.59 0.02 -0.55 8.46 8.59 3jt1A1 ARG 159 HA 0.23 -0.05 0.43 -0.75 4.34 4.20 3jt1A1 ARG 159 HB2 0.09 0.11 0.15 -0.04 1.90 2.21 3jt1A1 ARG 159 HB3 0.12 0.02 -0.09 -0.04 1.80 1.81 3jt1A1 ARG 159 HG2 0.20 -0.07 0.07 -0.04 1.67 1.82 3jt1A1 ARG 159 HG3 0.14 0.02 0.07 -0.04 1.67 1.85 3jt1A1 ARG 159 HD2 0.20 -0.01 -0.07 -0.04 3.22 3.31 3jt1A1 ARG 159 HD3 0.30 -0.03 -0.08 -0.04 3.22 3.36 3jt1A1 ARG 160 H 0.04 0.46 -0.26 -0.55 8.46 8.14 3jt1A1 ARG 160 HA 0.03 0.07 0.32 -0.75 4.34 4.02 3jt1A1 ARG 160 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3jt1A1 ARG 160 HB3 -0.01 0.12 0.17 -0.04 1.80 2.03 3jt1A1 ARG 160 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 3jt1A1 ARG 160 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.47 3jt1A1 ARG 160 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 3jt1A1 ARG 160 HD3 -0.02 -0.06 -0.10 -0.04 3.22 3.00 3jt1A1 GLU 161 H -0.02 0.56 0.09 -0.55 8.60 8.68 3jt1A1 GLU 161 HA -0.05 -0.03 0.07 -0.75 4.29 3.53 3jt1A1 GLU 161 HB2 -0.04 -0.10 0.09 -0.04 2.09 2.00 3jt1A1 GLU 161 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 3jt1A1 GLU 161 HG2 -0.05 0.08 -0.11 -0.04 2.34 2.22 3jt1A1 GLU 161 HG3 -0.06 -0.06 -0.18 -0.04 2.34 2.00 3jt1A1 GLN 162 H -0.11 0.57 -0.38 -0.55 8.47 8.00 3jt1A1 GLN 162 HA -0.34 -0.04 0.80 -0.75 4.36 4.03 3jt1A1 GLN 162 HB2 -0.35 0.21 0.16 -0.04 2.15 2.13 3jt1A1 GLN 162 HB3 -1.94 -0.09 0.01 -0.04 2.02 -0.04 3jt1A1 GLN 162 HG2 -0.26 -0.07 0.06 -0.04 2.40 2.09 3jt1A1 GLN 162 HG3 -0.13 0.01 0.03 -0.04 2.39 2.26 3jt1A1 GLN 162 HE21 0.04 -0.07 0.03 -0.04 6.97 6.93 3jt1A1 GLN 162 HE22 -0.13 -0.01 0.03 -0.04 7.69 7.54 3jt1A1 TYR 163 H -0.03 0.53 -0.04 -0.55 8.29 8.20 3jt1A1 TYR 163 HA 0.00 0.11 0.66 -0.75 4.56 4.57 3jt1A1 TYR 163 HB2 0.00 0.16 0.27 -0.04 3.06 3.45 3jt1A1 TYR 163 HB3 0.00 -0.07 0.15 -0.04 2.98 3.02 3jt1A1 TYR 163 HD2 0.00 0.10 0.02 -0.04 7.15 7.23 3jt1A1 TYR 163 HE2 -0.01 -0.06 -0.00 -0.04 6.85 6.74 3jt1A1 PRO 164 HA 0.03 0.02 0.85 -0.51 4.44 4.82 3jt1A1 PRO 164 HB2 0.00 -0.05 0.09 -0.04 2.28 2.28 3jt1A1 PRO 164 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 3jt1A1 PRO 164 HG2 -0.01 -0.06 -0.01 -0.04 2.03 1.90 3jt1A1 PRO 164 HG3 -0.02 0.01 -0.12 -0.04 2.03 1.86 3jt1A1 PRO 164 HD2 -0.01 0.02 0.12 -0.04 3.68 3.77 3jt1A1 PRO 164 HD3 -0.05 0.24 -0.61 -0.04 3.65 3.18 3jt1A1 GLY 165 H 0.01 0.08 -0.01 -0.55 8.43 7.96 3jt1A1 GLY 165 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 3jt1A1 GLY 165 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.84 3jt1A1 CYS 166 H 0.00 0.35 0.10 -0.55 8.50 8.40 3jt1A1 CYS 166 HA -0.08 0.06 0.77 -0.75 4.58 4.57 3jt1A1 CYS 166 HB2 0.01 -0.05 0.01 -0.04 2.97 2.91 3jt1A1 CYS 166 HB3 -0.01 0.04 0.13 -0.04 2.97 3.09 3jt1A1 LYS 167 H -0.00 0.70 0.43 -0.55 8.42 9.00 3jt1A1 LYS 167 HA -0.00 0.13 0.76 -0.75 4.32 4.46 3jt1A1 LYS 167 HB2 -0.00 0.03 0.16 -0.04 1.87 2.01 3jt1A1 LYS 167 HB3 0.02 -0.07 0.24 -0.04 1.79 1.93 3jt1A1 LYS 167 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 3jt1A1 LYS 167 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 3jt1A1 LYS 167 HD2 0.00 -0.00 0.00 -0.04 1.69 1.66 3jt1A1 LYS 167 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3jt1A1 LYS 167 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 3jt1A1 LYS 167 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3jt1A1 ILE 168 H 0.00 0.27 0.23 -0.55 8.25 8.20 3jt1A1 ILE 168 HA 0.03 0.28 1.02 -0.75 4.18 4.75 3jt1A1 ILE 168 HB -0.00 0.02 0.13 -0.04 1.89 2.00 3jt1A1 ILE 168 HG12 0.04 0.03 -0.18 -0.04 1.49 1.34 3jt1A1 ILE 168 HG13 0.02 0.09 -0.29 -0.04 1.21 0.99 3jt1A1 ILE 168 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.68 3jt1A1 ILE 168 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.76 3jt1A1 ARG 169 H 0.03 0.89 0.47 -0.55 8.46 9.30 3jt1A1 ARG 169 HA 0.00 0.22 1.05 -0.75 4.34 4.86 3jt1A1 ARG 169 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 3jt1A1 ARG 169 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 3jt1A1 ARG 169 HG2 -0.02 -0.04 -0.10 -0.04 1.67 1.47 3jt1A1 ARG 169 HG3 0.00 -0.05 -0.30 -0.04 1.67 1.27 3jt1A1 ARG 169 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.01 3jt1A1 ARG 169 HD3 -0.05 0.05 -0.13 -0.04 3.22 3.04 3jt1A1 LEU 170 H 0.03 0.67 0.29 -0.55 8.37 8.81 3jt1A1 LEU 170 HA 0.08 0.23 1.05 -0.75 4.35 4.96 3jt1A1 LEU 170 HB2 0.08 0.04 -0.19 -0.04 1.64 1.54 3jt1A1 LEU 170 HB3 0.06 -0.06 0.02 -0.04 1.64 1.61 3jt1A1 LEU 170 HG 0.15 -0.02 -0.44 -0.04 1.64 1.28 3jt1A1 LEU 170 HD13 0.17 0.03 -0.19 -0.04 0.93 0.90 3jt1A1 LEU 170 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.84 3jt1A1 ILE 171 H 0.09 0.71 0.38 -0.55 8.25 8.87 3jt1A1 ILE 171 HA 0.18 0.22 0.98 -0.75 4.18 4.80 3jt1A1 ILE 171 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 3jt1A1 ILE 171 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.39 3jt1A1 ILE 171 HG13 -0.01 0.08 -0.01 -0.04 1.21 1.23 3jt1A1 ILE 171 HG23 0.20 -0.01 -0.04 -0.04 0.93 1.04 3jt1A1 ILE 171 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 3jt1A1 TYR 172 H 0.40 0.55 0.40 -0.55 8.29 9.09 3jt1A1 TYR 172 HA 0.14 0.20 0.53 -0.75 4.56 4.67 3jt1A1 TYR 172 HB2 0.23 0.06 0.19 -0.04 3.06 3.50 3jt1A1 TYR 172 HB3 0.18 0.07 -0.15 -0.04 2.98 3.03 3jt1A1 TYR 172 HD2 0.14 0.15 -0.14 -0.04 7.15 7.27 3jt1A1 TYR 172 HE2 0.08 -0.00 -0.25 -0.04 6.85 6.63 3jt1A1 SER 173 H 0.30 0.31 0.19 -0.55 8.46 8.72 3jt1A1 SER 173 HA -0.25 0.00 0.86 -0.75 4.49 4.34 3jt1A1 SER 173 HB2 -0.16 0.08 -0.01 -0.04 3.95 3.82 3jt1A1 SER 173 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 3jt1A1 SER 174 H -0.41 0.11 0.09 -0.55 8.46 7.70 3jt1A1 SER 174 HA 0.06 0.13 0.50 -0.75 4.49 4.42 3jt1A1 SER 174 HB2 0.04 0.09 0.04 -0.04 3.95 4.07 3jt1A1 SER 174 HB3 -0.07 0.02 0.09 -0.04 3.93 3.93 3jt1A1 SER 175 H -0.08 0.00 -0.06 -0.55 8.46 7.78 3jt1A1 SER 175 HA -0.01 0.13 0.29 -0.75 4.49 4.14 3jt1A1 SER 175 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 3jt1A1 SER 175 HB3 -0.07 -0.11 0.07 -0.04 3.93 3.77 3jt1A1 LEU 176 H -0.01 0.05 -0.61 -0.55 8.37 7.25 3jt1A1 LEU 176 HA 0.00 0.15 0.67 -0.75 4.35 4.42 3jt1A1 LEU 176 HB2 0.07 0.04 0.04 -0.04 1.64 1.74 3jt1A1 LEU 176 HB3 0.04 0.17 0.07 -0.04 1.64 1.87 3jt1A1 LEU 176 HG -0.08 -0.17 -0.06 -0.04 1.64 1.29 3jt1A1 LEU 176 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 3jt1A1 LEU 176 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 3jt1A1 LEU 177 H 0.07 0.59 -0.15 -0.55 8.37 8.34 3jt1A1 LEU 177 HA 0.10 0.14 0.96 -0.75 4.35 4.79 3jt1A1 LEU 177 HB2 0.16 -0.02 0.03 -0.04 1.64 1.77 3jt1A1 LEU 177 HB3 0.16 -0.09 -0.05 -0.04 1.64 1.63 3jt1A1 LEU 177 HG 0.21 -0.00 -0.16 -0.04 1.64 1.64 3jt1A1 LEU 177 HD13 0.36 -0.02 -0.12 -0.04 0.93 1.11 3jt1A1 LEU 177 HD23 0.23 -0.00 -0.29 -0.04 0.89 0.79 3jt1A1 ASN 178 H 0.08 0.55 0.25 -0.55 8.53 8.86 3jt1A1 ASN 178 HA 0.04 0.20 0.60 -0.75 4.76 4.86 3jt1A1 ASN 178 HB2 0.04 0.03 0.14 -0.04 2.88 3.04 3jt1A1 ASN 178 HB3 0.04 0.03 0.04 -0.04 2.79 2.86 3jt1A1 ASN 178 HD21 0.05 0.00 -0.00 -0.04 7.03 7.04 3jt1A1 ASN 178 HD22 0.04 0.05 -0.07 -0.04 7.74 7.72 3jt1A1 PRO 179 HA 0.05 0.08 0.46 -0.51 4.44 4.52 3jt1A1 PRO 179 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 3jt1A1 PRO 179 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3jt1A1 PRO 179 HG2 0.02 0.04 0.10 -0.04 2.03 2.16 3jt1A1 PRO 179 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 3jt1A1 PRO 179 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 3jt1A1 PRO 179 HD3 0.03 0.24 0.17 -0.04 3.65 4.05 3jt1A1 GLU 180 H 0.04 0.09 -0.29 -0.55 8.60 7.90 3jt1A1 GLU 180 HA 0.03 0.10 0.49 -0.75 4.29 4.16 3jt1A1 GLU 180 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 3jt1A1 GLU 180 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 3jt1A1 GLU 180 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 3jt1A1 GLU 180 HG3 0.06 0.03 -0.20 -0.04 2.34 2.18 3jt1A1 ALA 181 H 0.08 0.12 -0.05 -0.55 8.40 8.01 3jt1A1 ALA 181 HA 0.17 0.03 0.56 -0.75 4.34 4.35 3jt1A1 ALA 181 HB3 0.17 0.03 -0.06 -0.04 1.41 1.50 3jt1A1 ASN 182 H 0.09 0.58 -0.26 -0.55 8.53 8.39 3jt1A1 ASN 182 HA 0.12 0.02 0.48 -0.75 4.76 4.62 3jt1A1 ASN 182 HB2 0.07 0.11 0.10 -0.04 2.88 3.12 3jt1A1 ASN 182 HB3 0.08 -0.03 -0.07 -0.04 2.79 2.73 3jt1A1 ASN 182 HD21 0.09 0.28 0.01 -0.04 7.03 7.37 3jt1A1 ASN 182 HD22 0.08 -0.04 -0.38 -0.04 7.74 7.36 3jt1A1 ARG 183 H 0.02 0.59 -0.01 -0.55 8.46 8.51 3jt1A1 ARG 183 HA -0.01 0.00 0.38 -0.75 4.34 3.96 3jt1A1 ARG 183 HB2 0.01 0.09 0.17 -0.04 1.90 2.12 3jt1A1 ARG 183 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 3jt1A1 ARG 183 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 3jt1A1 ARG 183 HG3 0.02 0.19 0.11 -0.04 1.67 1.96 3jt1A1 ARG 183 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3jt1A1 ARG 183 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3jt1A1 GLN 184 H -0.04 0.49 -0.26 -0.55 8.47 8.12 3jt1A1 GLN 184 HA -0.12 0.01 0.51 -0.75 4.36 4.01 3jt1A1 GLN 184 HB2 -0.04 0.12 0.14 -0.04 2.15 2.33 3jt1A1 GLN 184 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.79 3jt1A1 GLN 184 HG2 0.02 -0.05 0.04 -0.04 2.40 2.36 3jt1A1 GLN 184 HG3 0.04 0.29 0.09 -0.04 2.39 2.77 3jt1A1 GLN 184 HE21 0.10 -0.02 -0.00 -0.04 6.97 7.00 3jt1A1 GLN 184 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.64 3jt1A1 MET 185 H -0.24 0.44 -0.26 -0.55 8.47 7.86 3jt1A1 MET 185 HA -0.91 0.02 0.61 -0.75 4.52 3.49 3jt1A1 MET 185 HB2 -0.10 -0.00 0.11 -0.04 2.15 2.11 3jt1A1 MET 185 HB3 -0.13 0.12 0.24 -0.04 2.03 2.22 3jt1A1 MET 185 HG2 -0.63 -0.05 -0.06 -0.04 2.63 1.84 3jt1A1 MET 185 HG3 -0.45 -0.01 -0.22 -0.04 2.56 1.83 3jt1A1 MET 185 HE3 0.26 0.01 -0.06 -0.04 2.10 2.27 3jt1A1 LYS 186 H -0.13 0.55 0.03 -0.55 8.42 8.32 3jt1A1 LYS 186 HA -0.11 0.00 0.27 -0.75 4.32 3.73 3jt1A1 LYS 186 HB2 -0.04 0.10 0.18 -0.04 1.87 2.06 3jt1A1 LYS 186 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.73 3jt1A1 LYS 186 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 3jt1A1 LYS 186 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 3jt1A1 LYS 186 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 3jt1A1 LYS 186 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3jt1A1 LYS 186 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.02 3jt1A1 LYS 186 HE3 0.09 -0.03 -0.03 -0.04 2.99 2.97 3jt1A1 ALA 187 H -0.10 0.45 -0.25 -0.55 8.40 7.95 3jt1A1 ALA 187 HA -0.05 0.03 0.49 -0.75 4.34 4.05 3jt1A1 ALA 187 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3jt1A1 PHE 188 H -0.08 0.51 -0.12 -0.55 8.34 8.09 3jt1A1 PHE 188 HA -0.07 0.00 0.56 -0.75 4.62 4.36 3jt1A1 PHE 188 HB2 -0.24 0.00 0.17 -0.04 3.15 3.04 3jt1A1 PHE 188 HB3 -0.34 0.13 0.22 -0.04 3.06 3.03 3jt1A1 PHE 188 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.21 3jt1A1 PHE 188 HE2 0.04 -0.00 -0.08 -0.04 7.38 7.30 3jt1A1 PHE 188 HZ 0.01 0.08 0.03 -0.04 7.32 7.40 3jt1A1 ALA 189 H -0.02 0.59 -0.15 -0.55 8.40 8.28 3jt1A1 ALA 189 HA -0.18 0.02 0.31 -0.75 4.34 3.73 3jt1A1 ALA 189 HB3 -0.06 0.06 0.03 -0.04 1.41 1.40 3jt1A1 LYS 190 H -0.08 0.60 -0.02 -0.55 8.42 8.36 3jt1A1 LYS 190 HA -0.07 0.02 0.42 -0.75 4.32 3.94 3jt1A1 LYS 190 HB2 -0.05 0.06 0.16 -0.04 1.87 2.00 3jt1A1 LYS 190 HB3 -0.05 0.00 0.16 -0.04 1.79 1.86 3jt1A1 LYS 190 HG2 -0.04 0.01 -0.10 -0.04 1.46 1.29 3jt1A1 LYS 190 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 3jt1A1 LYS 190 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 3jt1A1 LYS 190 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 3jt1A1 LYS 190 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3jt1A1 LYS 190 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 3jt1A1 LYS 191 H -0.11 0.62 -0.08 -0.55 8.42 8.30 3jt1A1 LYS 191 HA -0.08 -0.03 0.43 -0.75 4.32 3.89 3jt1A1 LYS 191 HB2 -0.07 0.09 0.19 -0.04 1.87 2.05 3jt1A1 LYS 191 HB3 -0.16 0.08 0.10 -0.04 1.79 1.77 3jt1A1 LYS 191 HG2 -0.07 0.02 0.02 -0.04 1.46 1.38 3jt1A1 LYS 191 HG3 -0.04 -0.07 0.06 -0.04 1.46 1.38 3jt1A1 LYS 191 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 3jt1A1 LYS 191 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3jt1A1 LYS 191 HE2 0.01 0.12 -0.04 -0.04 2.99 3.04 3jt1A1 LYS 191 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.94 3jt1A1 GLN 192 H -0.30 0.52 -0.27 -0.55 8.47 7.88 3jt1A1 GLN 192 HA -0.17 0.13 0.77 -0.75 4.36 4.33 3jt1A1 GLN 192 HB2 -0.47 -0.00 0.00 -0.04 2.15 1.64 3jt1A1 GLN 192 HB3 -0.25 -0.02 0.08 -0.04 2.02 1.78 3jt1A1 GLN 192 HG2 -0.70 0.10 -0.00 -0.04 2.40 1.75 3jt1A1 GLN 192 HG3 -0.95 -0.10 -0.05 -0.04 2.39 1.25 3jt1A1 GLN 192 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 3jt1A1 GLN 192 HE22 -0.16 -0.05 -0.06 -0.04 7.69 7.38 3jt1A1 ASN 193 H -0.11 0.39 -0.43 -0.55 8.53 7.84 3jt1A1 ASN 193 HA -0.06 -0.04 0.31 -0.75 4.76 4.22 3jt1A1 ASN 193 HB2 -0.05 -0.01 -0.05 -0.04 2.88 2.73 3jt1A1 ASN 193 HB3 -0.05 0.13 -0.03 -0.04 2.79 2.79 3jt1A1 ASN 193 HD21 -0.02 -0.06 0.05 -0.04 7.03 6.96 3jt1A1 ASN 193 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 3jt1A1 ILE 194 H -0.10 0.64 -0.10 -0.55 8.25 8.14 3jt1A1 ILE 194 HA -0.03 0.29 0.84 -0.75 4.18 4.53 3jt1A1 ILE 194 HB -0.09 -0.10 0.05 -0.04 1.89 1.70 3jt1A1 ILE 194 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.30 3jt1A1 ILE 194 HG13 -0.09 0.26 -0.32 -0.04 1.21 1.02 3jt1A1 ILE 194 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.54 3jt1A1 ILE 194 HD13 -0.11 -0.03 -0.15 -0.04 0.88 0.55 3jt1A1 SER 195 H -0.02 0.49 0.27 -0.55 8.46 8.66 3jt1A1 SER 195 HA -0.01 0.00 0.66 -0.75 4.49 4.39 3jt1A1 SER 195 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.06 3jt1A1 SER 195 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 3jt1A1 LEU 196 H -0.00 0.19 0.14 -0.55 8.37 8.16 3jt1A1 LEU 196 HA 0.03 0.26 0.72 -0.75 4.35 4.61 3jt1A1 LEU 196 HB2 -0.05 0.08 0.05 -0.04 1.64 1.68 3jt1A1 LEU 196 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 3jt1A1 LEU 196 HG -0.48 -0.04 -0.11 -0.04 1.64 0.96 3jt1A1 LEU 196 HD13 -0.13 0.04 -0.11 -0.04 0.93 0.69 3jt1A1 LEU 196 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 3jt1A1 ILE 197 H 0.15 0.63 0.26 -0.55 8.25 8.74 3jt1A1 ILE 197 HA 0.11 0.18 0.87 -0.75 4.18 4.59 3jt1A1 ILE 197 HB 0.07 -0.06 0.09 -0.04 1.89 1.95 3jt1A1 ILE 197 HG12 -0.04 0.07 -0.07 -0.04 1.49 1.41 3jt1A1 ILE 197 HG13 0.01 0.06 -0.23 -0.04 1.21 1.02 3jt1A1 ILE 197 HG23 0.02 0.00 -0.21 -0.04 0.93 0.71 3jt1A1 ILE 197 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.61 3jt1A1 ASP 198 H 0.13 0.24 0.05 -0.55 8.40 8.28 3jt1A1 ASP 198 HA -0.24 0.14 0.75 -0.75 4.63 4.53 3jt1A1 ASP 198 HB2 0.07 0.08 0.08 -0.04 2.71 2.89 3jt1A1 ASP 198 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 3jt1A1 ILE 199 H 0.03 0.68 0.34 -0.55 8.25 8.76 3jt1A1 ILE 199 HA 0.15 0.10 0.29 -0.75 4.18 3.96 3jt1A1 ILE 199 HB 0.29 0.07 0.05 -0.04 1.89 2.26 3jt1A1 ILE 199 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.40 3jt1A1 ILE 199 HG13 0.13 -0.00 -0.12 -0.04 1.21 1.18 3jt1A1 ILE 199 HG23 -0.06 0.03 0.01 -0.04 0.93 0.87 3jt1A1 ILE 199 HD13 0.30 0.01 -0.03 -0.04 0.88 1.11 3jt1A1 ASP 200 H -0.04 -0.06 -0.28 -0.55 8.40 7.47 3jt1A1 ASP 200 HA 0.01 0.14 0.41 -0.75 4.63 4.43 3jt1A1 ASP 200 HB2 -0.04 -0.01 -0.01 -0.04 2.71 2.61 3jt1A1 ASP 200 HB3 -0.03 0.09 0.06 -0.04 2.70 2.77 3jt1A1 SER 201 H 0.04 0.32 -0.43 -0.55 8.46 7.85 3jt1A1 SER 201 HA 0.06 0.17 0.73 -0.75 4.49 4.70 3jt1A1 SER 201 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 3jt1A1 SER 201 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 3jt1A1 VAL 202 H 0.09 0.33 -0.07 -0.55 8.24 8.04 3jt1A1 VAL 202 HA -0.05 0.16 0.76 -0.75 4.13 4.24 3jt1A1 VAL 202 HB -0.05 0.10 -0.02 -0.04 2.12 2.11 3jt1A1 VAL 202 HG13 -0.38 -0.03 -0.42 -0.04 0.97 0.10 3jt1A1 VAL 202 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 3jt1A1 LYS 203 H -0.11 0.21 0.08 -0.55 8.42 8.05 3jt1A1 LYS 203 HA -0.13 0.18 0.84 -0.75 4.32 4.46 3jt1A1 LYS 203 HB2 -0.04 0.01 -0.07 -0.04 1.87 1.73 3jt1A1 LYS 203 HB3 -0.06 0.01 0.13 -0.04 1.79 1.83 3jt1A1 LYS 203 HG2 -0.05 -0.01 -0.29 -0.04 1.46 1.07 3jt1A1 LYS 203 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 3jt1A1 LYS 203 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 3jt1A1 LYS 203 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.56 3jt1A1 LYS 203 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 3jt1A1 LYS 203 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 3jt1A1 THR 204 H -0.18 0.38 0.20 -0.55 8.28 8.13 3jt1A1 THR 204 HA -0.08 0.11 0.67 -0.75 4.39 4.34 3jt1A1 THR 204 HB -0.16 0.12 -0.16 -0.04 4.32 4.09 3jt1A1 THR 204 HG23 -0.41 0.03 -0.16 -0.04 1.22 0.64 3jt1A1 ASP 205 H -0.02 0.16 0.11 -0.55 8.40 8.11 3jt1A1 ASP 205 HA 0.01 0.20 0.81 -0.75 4.63 4.90 3jt1A1 ASP 205 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 3jt1A1 ASP 205 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 3jt1A1 SER 206 H -0.00 -0.02 -0.22 -0.55 8.46 7.67 3jt1A1 SER 206 HA 0.04 0.17 0.42 -0.75 4.49 4.38 3jt1A1 SER 206 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 3jt1A1 SER 206 HB3 0.07 -0.05 0.06 -0.04 3.93 3.96 3jt1A1 PRO 207 HA 0.04 0.12 0.60 -0.51 4.44 4.69 3jt1A1 PRO 207 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 3jt1A1 PRO 207 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 3jt1A1 PRO 207 HG2 0.04 0.05 0.00 -0.04 2.03 2.08 3jt1A1 PRO 207 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 3jt1A1 PRO 207 HD2 0.05 0.05 0.24 -0.04 3.68 3.98 3jt1A1 PRO 207 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 3jt1A1 LEU 208 H 0.07 0.06 -0.46 -0.55 8.37 7.49 3jt1A1 LEU 208 HA -0.03 0.14 0.33 -0.75 4.35 4.03 3jt1A1 LEU 208 HB2 0.11 0.00 -0.12 -0.04 1.64 1.59 3jt1A1 LEU 208 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 3jt1A1 LEU 208 HG 0.07 -0.06 -0.02 -0.04 1.64 1.59 3jt1A1 LEU 208 HD13 0.19 0.04 -0.06 -0.04 0.93 1.06 3jt1A1 LEU 208 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 3jt1A1 TYR 209 H 0.17 0.37 -0.34 -0.55 8.29 7.94 3jt1A1 TYR 209 HA -0.00 0.01 0.34 -0.75 4.56 4.16 3jt1A1 TYR 209 HB2 0.01 -0.08 0.02 -0.04 3.06 2.97 3jt1A1 TYR 209 HB3 -0.00 0.16 0.06 -0.04 2.98 3.15 3jt1A1 TYR 209 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 3jt1A1 TYR 209 HE2 -0.01 0.04 0.03 -0.04 6.85 6.87 3jt1A1 PRO 210 HA -0.17 0.03 0.51 -0.51 4.44 4.30 3jt1A1 PRO 210 HB2 -0.02 0.08 -0.01 -0.04 2.28 2.28 3jt1A1 PRO 210 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 3jt1A1 PRO 210 HG2 0.02 0.09 0.04 -0.04 2.03 2.14 3jt1A1 PRO 210 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 3jt1A1 PRO 210 HD2 0.04 0.33 -0.22 -0.04 3.68 3.78 3jt1A1 PRO 210 HD3 0.14 0.16 0.06 -0.04 3.65 3.97 3jt1A1 LEU 211 H -0.08 0.29 -0.38 -0.55 8.37 7.66 3jt1A1 LEU 211 HA -0.05 0.02 0.37 -0.75 4.35 3.94 3jt1A1 LEU 211 HB2 -0.29 0.11 0.07 -0.04 1.64 1.48 3jt1A1 LEU 211 HB3 -0.67 -0.04 0.04 -0.04 1.64 0.93 3jt1A1 LEU 211 HG -0.12 0.16 0.08 -0.04 1.64 1.72 3jt1A1 LEU 211 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 3jt1A1 LEU 211 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 3jt1A1 ILE 212 H -0.09 0.54 -0.13 -0.55 8.25 8.02 3jt1A1 ILE 212 HA -0.06 -0.03 0.45 -0.75 4.18 3.78 3jt1A1 ILE 212 HB -0.07 0.16 0.12 -0.04 1.89 2.05 3jt1A1 ILE 212 HG12 0.06 -0.03 0.01 -0.04 1.49 1.50 3jt1A1 ILE 212 HG13 0.02 0.24 0.01 -0.04 1.21 1.44 3jt1A1 ILE 212 HG23 -0.07 -0.04 -0.18 -0.04 0.93 0.60 3jt1A1 ILE 212 HD13 0.19 -0.02 -0.23 -0.04 0.88 0.78 3jt1A1 LYS 213 H -0.27 0.55 -0.10 -0.55 8.42 8.06 3jt1A1 LYS 213 HA -0.25 -0.03 0.41 -0.75 4.32 3.70 3jt1A1 LYS 213 HB2 -0.26 0.09 0.13 -0.04 1.87 1.79 3jt1A1 LYS 213 HB3 -0.21 -0.04 0.01 -0.04 1.79 1.51 3jt1A1 LYS 213 HG2 -0.33 -0.08 -0.01 -0.04 1.46 1.00 3jt1A1 LYS 213 HG3 -0.68 0.08 0.01 -0.04 1.46 0.83 3jt1A1 LYS 213 HD2 -0.24 -0.03 -0.00 -0.04 1.69 1.38 3jt1A1 LYS 213 HD3 -0.41 0.05 0.00 -0.04 1.68 1.28 3jt1A1 LYS 213 HE2 -1.05 -0.01 -0.22 -0.04 2.99 1.67 3jt1A1 LYS 213 HE3 -0.34 -0.01 -0.06 -0.04 2.99 2.54 3jt1A1 ALA 214 H -0.13 0.66 -0.16 -0.55 8.40 8.23 3jt1A1 ALA 214 HA -0.21 0.01 0.44 -0.75 4.34 3.83 3jt1A1 ALA 214 HB3 -0.11 0.01 0.06 -0.04 1.41 1.34 3jt1A1 GLU 215 H -0.00 0.67 -0.06 -0.55 8.60 8.65 3jt1A1 GLU 215 HA 0.13 -0.03 0.35 -0.75 4.29 3.98 3jt1A1 GLU 215 HB2 0.02 0.12 0.16 -0.04 2.09 2.34 3jt1A1 GLU 215 HB3 0.09 -0.04 0.00 -0.04 1.99 2.00 3jt1A1 GLU 215 HG2 0.35 0.15 0.04 -0.04 2.34 2.84 3jt1A1 GLU 215 HG3 0.18 -0.03 -0.12 -0.04 2.34 2.33 3jt1A1 LEU 216 H -0.16 0.46 -0.35 -0.55 8.37 7.78 3jt1A1 LEU 216 HA -0.13 0.01 0.40 -0.75 4.35 3.87 3jt1A1 LEU 216 HB2 -0.24 0.11 0.10 -0.04 1.64 1.57 3jt1A1 LEU 216 HB3 -0.23 -0.05 -0.02 -0.04 1.64 1.30 3jt1A1 LEU 216 HG -0.35 0.23 0.03 -0.04 1.64 1.51 3jt1A1 LEU 216 HD13 -0.93 -0.03 -0.10 -0.04 0.93 -0.17 3jt1A1 LEU 216 HD23 -0.36 -0.02 -0.10 -0.04 0.89 0.36 3jt1A1 ALA 217 H -0.17 0.75 0.05 -0.55 8.40 8.48 3jt1A1 ALA 217 HA -0.11 0.03 0.38 -0.75 4.34 3.89 3jt1A1 ALA 217 HB3 -0.14 -0.02 0.08 -0.04 1.41 1.29 3jt1A1 ASN 218 H -0.20 0.32 -0.68 -0.55 8.53 7.42 3jt1A1 ASN 218 HA -0.14 0.16 0.53 -0.75 4.76 4.56 3jt1A1 ASN 218 HB2 -0.55 0.18 0.02 -0.04 2.88 2.48 3jt1A1 ASN 218 HB3 -0.26 -0.12 -0.02 -0.04 2.79 2.35 3jt1A1 ASN 218 HD21 -0.46 -0.06 -0.06 -0.04 7.03 6.41 3jt1A1 ASN 218 HD22 -0.87 0.20 -0.05 -0.04 7.74 6.98 3jt1A1 LEU 219 H -0.07 0.44 -0.43 -0.55 8.37 7.76 3jt1A1 LEU 219 HA 0.01 0.03 0.51 -0.75 4.35 4.15 3jt1A1 LEU 219 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 3jt1A1 LEU 219 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3jt1A1 LEU 219 HG -0.05 0.19 0.09 -0.04 1.64 1.83 3jt1A1 LEU 219 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3jt1A1 LEU 219 HD23 0.01 -0.04 -0.21 -0.04 0.89 0.61 3jt1A1 GLY 220 H 0.03 0.12 0.21 -0.55 8.43 8.24 3jt1A1 GLY 220 HA2 0.02 -0.02 0.41 -0.51 4.01 3.91 3jt1A1 GLY 220 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 3jt1A1 MET 221 H 0.03 0.60 -0.20 -0.55 8.47 8.34 3jt1A1 MET 221 HA 0.06 0.14 0.78 -0.75 4.52 4.74 3jt1A1 MET 221 HB2 -0.02 0.08 -0.00 -0.04 2.15 2.17 3jt1A1 MET 221 HB3 0.03 -0.07 0.17 -0.04 2.03 2.12 3jt1A1 MET 221 HG2 0.01 0.02 -0.37 -0.04 2.63 2.25 3jt1A1 MET 221 HG3 -0.00 -0.01 -0.07 -0.04 2.56 2.44 3jt1A1 MET 221 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 3jt1A1 GLY 222 H 0.11 0.07 0.00 -0.55 8.43 8.07 3jt1A1 GLY 222 HA2 0.20 -0.04 0.24 -0.51 4.01 3.90 3jt1A1 GLY 222 HA3 0.21 0.30 0.75 -0.51 4.01 4.77 3jt1A1 GLY 223 H 0.11 0.33 -0.15 -0.55 8.43 8.17 3jt1A1 GLY 223 HA2 0.37 0.04 0.61 -0.51 4.01 4.52 3jt1A1 GLY 223 HA3 0.07 0.21 0.09 -0.51 4.01 3.86 3jt1A1 ASN 224 H 0.17 0.20 0.15 -0.55 8.53 8.50 3jt1A1 ASN 224 HA 0.11 0.22 0.82 -0.75 4.76 5.16 3jt1A1 ASN 224 HB2 0.18 0.18 -0.17 -0.04 2.88 3.02 3jt1A1 ASN 224 HB3 0.12 -0.11 0.10 -0.04 2.79 2.86 3jt1A1 ASN 224 HD21 0.25 -0.01 -0.01 -0.04 7.03 7.22 3jt1A1 ASN 224 HD22 0.43 0.10 -0.07 -0.04 7.74 8.16 3jt1A1 PRO 225 HA 0.05 0.11 0.56 -0.51 4.44 4.65 3jt1A1 PRO 225 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.24 3jt1A1 PRO 225 HB3 -0.01 0.11 -0.00 -0.04 2.02 2.07 3jt1A1 PRO 225 HG2 -0.06 0.01 0.05 -0.04 2.03 2.00 3jt1A1 PRO 225 HG3 -0.04 0.10 0.03 -0.04 2.03 2.08 3jt1A1 PRO 225 HD2 0.05 0.07 0.23 -0.04 3.68 4.00 3jt1A1 PRO 225 HD3 0.03 0.26 0.14 -0.04 3.65 4.04 3jt1A1 ALA 226 H 0.05 0.18 -0.08 -0.55 8.40 8.01 3jt1A1 ALA 226 HA 0.04 0.13 0.60 -0.75 4.34 4.36 3jt1A1 ALA 226 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3jt1A1 ALA 227 H 0.10 0.07 -0.44 -0.55 8.40 7.58 3jt1A1 ALA 227 HA 0.10 0.10 0.40 -0.75 4.34 4.19 3jt1A1 ALA 227 HB3 0.13 0.06 0.06 -0.04 1.41 1.62 3jt1A1 ALA 228 H 0.11 0.32 -0.04 -0.55 8.40 8.24 3jt1A1 ALA 228 HA 0.08 0.07 0.56 -0.75 4.34 4.30 3jt1A1 ALA 228 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3jt1A1 SER 229 H 0.27 0.55 -0.15 -0.55 8.46 8.59 3jt1A1 SER 229 HA 0.19 -0.01 0.35 -0.75 4.49 4.26 3jt1A1 SER 229 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 3jt1A1 SER 229 HB3 0.06 0.07 0.09 -0.04 3.93 4.11 3jt1A1 ASP 230 H 0.10 0.28 -0.52 -0.55 8.40 7.71 3jt1A1 ASP 230 HA -0.00 0.01 0.24 -0.75 4.63 4.13 3jt1A1 ASP 230 HB2 0.11 0.13 0.09 -0.04 2.71 3.01 3jt1A1 ASP 230 HB3 0.13 0.24 -0.13 -0.04 2.70 2.89 3jt1A1 LEU 231 H 0.13 0.36 -0.19 -0.55 8.37 8.12 3jt1A1 LEU 231 HA 0.25 0.09 0.43 -0.75 4.35 4.36 3jt1A1 LEU 231 HB2 0.09 0.06 0.14 -0.04 1.64 1.89 3jt1A1 LEU 231 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 3jt1A1 LEU 231 HG 0.10 0.16 0.06 -0.04 1.64 1.91 3jt1A1 LEU 231 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.50 3jt1A1 LEU 231 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 3jt1A1 CYS 232 H 0.16 0.52 -0.19 -0.55 8.50 8.44 3jt1A1 CYS 232 HA 0.19 -0.06 0.24 -0.75 4.58 4.20 3jt1A1 CYS 232 HB2 0.18 0.20 0.00 -0.04 2.97 3.32 3jt1A1 CYS 232 HB3 0.31 -0.02 -0.09 -0.04 2.97 3.13 3jt1A1 ARG 233 H -0.09 0.35 -0.71 -0.55 8.46 7.45 3jt1A1 ARG 233 HA -1.04 0.03 0.18 -0.75 4.34 2.75 3jt1A1 ARG 233 HB2 -0.48 0.29 0.04 -0.04 1.90 1.71 3jt1A1 ARG 233 HB3 -1.06 -0.05 0.04 -0.04 1.80 0.69 3jt1A1 ARG 233 HG2 -1.23 -0.04 -0.05 -0.04 1.67 0.31 3jt1A1 ARG 233 HG3 -0.58 0.03 -0.05 -0.04 1.67 1.03 3jt1A1 ARG 233 HD2 -0.41 0.02 -0.01 -0.04 3.22 2.78 3jt1A1 ARG 233 HD3 -1.26 0.04 -0.06 -0.04 3.22 1.90 3jt1A1 TRP 234 H 0.09 0.44 -0.54 -0.55 7.97 7.40 3jt1A1 TRP 234 HA 0.06 0.18 0.76 -0.75 4.62 4.86 3jt1A1 TRP 234 HB2 0.02 0.02 0.02 -0.04 3.23 3.25 3jt1A1 TRP 234 HB3 0.03 -0.01 0.12 -0.04 3.23 3.34 3jt1A1 TRP 234 HD1 -0.02 0.14 -0.03 -0.04 7.22 7.26 3jt1A1 TRP 234 HE1 -0.06 -0.01 -0.10 -0.04 10.20 9.99 3jt1A1 TRP 234 HE3 0.05 -0.03 0.02 -0.04 7.59 7.58 3jt1A1 TRP 234 HZ2 -0.06 -0.06 -0.13 -0.04 7.44 7.15 3jt1A1 TRP 234 HZ3 0.01 -0.03 -0.11 -0.04 7.13 6.95 3jt1A1 TRP 234 HH2 -0.05 -0.02 -0.13 -0.04 7.19 6.95 3jt1A1 ILE 235 H 0.11 0.46 -0.21 -0.55 8.25 8.07 3jt1A1 ILE 235 HA 0.12 0.15 0.82 -0.75 4.18 4.51 3jt1A1 ILE 235 HB 0.13 0.15 0.17 -0.04 1.89 2.31 3jt1A1 ILE 235 HG12 0.13 -0.06 -0.14 -0.04 1.49 1.39 3jt1A1 ILE 235 HG13 0.16 0.14 -0.16 -0.04 1.21 1.31 3jt1A1 ILE 235 HG23 0.01 -0.08 -0.09 -0.04 0.93 0.72 3jt1A1 ILE 235 HD13 0.16 -0.02 -0.16 -0.04 0.88 0.82 3jt1A1 PRO 236 HA 0.01 0.38 0.27 -0.51 4.44 4.59 3jt1A1 PRO 236 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 3jt1A1 PRO 236 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 3jt1A1 PRO 236 HG2 0.04 -0.04 0.08 -0.04 2.03 2.06 3jt1A1 PRO 236 HG3 0.07 0.12 0.07 -0.04 2.03 2.26 3jt1A1 PRO 236 HD2 0.05 -0.07 0.22 -0.04 3.68 3.84 3jt1A1 PRO 236 HD3 0.10 0.42 0.26 -0.04 3.65 4.39 3jt1A1 GLU 237 H -0.02 0.01 -0.29 -0.55 8.60 7.76 3jt1A1 GLU 237 HA -0.04 0.11 0.36 -0.75 4.29 3.96 3jt1A1 GLU 237 HB2 -0.07 -0.07 -0.05 -0.04 2.09 1.85 3jt1A1 GLU 237 HB3 -0.07 0.03 0.02 -0.04 1.99 1.93 3jt1A1 GLU 237 HG2 -0.06 0.27 0.17 -0.04 2.34 2.68 3jt1A1 GLU 237 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 3jt1A1 LEU 238 H -0.03 0.34 -0.36 -0.55 8.37 7.78 3jt1A1 LEU 238 HA -0.19 0.11 0.73 -0.75 4.35 4.24 3jt1A1 LEU 238 HB2 0.06 0.20 0.05 -0.04 1.64 1.91 3jt1A1 LEU 238 HB3 -0.33 -0.04 -0.08 -0.04 1.64 1.15 3jt1A1 LEU 238 HG -0.02 -0.12 -0.13 -0.04 1.64 1.32 3jt1A1 LEU 238 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 3jt1A1 LEU 238 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.66 3jt1A1 PHE 239 H 0.02 0.46 -0.02 -0.55 8.34 8.24 3jt1A1 PHE 239 HA -0.29 0.13 0.80 -0.75 4.62 4.50 3jt1A1 PHE 239 HB2 -0.71 0.03 -0.03 -0.04 3.15 2.40 3jt1A1 PHE 239 HB3 -1.65 0.02 -0.11 -0.04 3.06 1.28 3jt1A1 PHE 239 HD2 -0.14 0.07 -0.16 -0.04 7.28 7.00 3jt1A1 PHE 239 HE2 0.10 -0.02 -0.25 -0.04 7.38 7.17 3jt1A1 PHE 239 HZ 0.13 -0.07 -0.23 -0.04 7.32 7.10 3jt1A1 ASN 240 H -0.13 0.04 0.05 -0.55 8.53 7.94 3jt1A1 ASN 240 HA -0.06 0.13 0.58 -0.75 4.76 4.65 3jt1A1 ASN 240 HB2 -0.01 -0.09 0.10 -0.04 2.88 2.84 3jt1A1 ASN 240 HB3 -0.03 0.11 0.02 -0.04 2.79 2.84 3jt1A1 ASN 240 HD21 -0.07 0.02 -0.22 -0.04 7.03 6.72 3jt1A1 ASN 240 HD22 -0.06 0.41 -0.23 -0.04 7.74 7.82 3jt1A1 GLU 241 H -0.02 0.11 0.16 -0.55 8.60 8.29 3jt1A1 GLU 241 HA 0.13 0.37 0.35 -0.75 4.29 4.38 3jt1A1 GLU 241 HB2 0.09 -0.08 0.14 -0.04 2.09 2.20 3jt1A1 GLU 241 HB3 0.04 0.14 0.07 -0.04 1.99 2.20 3jt1A1 GLU 241 HG2 0.00 -0.09 -0.26 -0.04 2.34 1.95 3jt1A1 GLU 241 HG3 0.04 0.03 -0.17 -0.04 2.34 2.20 3jt1A1 GLY 242 H 0.20 0.03 0.29 -0.55 8.43 8.41 3jt1A1 GLY 242 HA2 0.35 0.18 0.55 -0.51 4.01 4.58 3jt1A1 GLY 242 HA3 0.26 0.10 0.61 -0.51 4.01 4.47 3jt1A1 PHE 243 H 0.43 0.66 0.49 -0.55 8.34 9.37 3jt1A1 PHE 243 HA 0.21 0.26 1.07 -0.75 4.62 5.41 3jt1A1 PHE 243 HB2 0.16 0.05 0.15 -0.04 3.15 3.47 3jt1A1 PHE 243 HB3 -0.03 0.00 -0.15 -0.04 3.06 2.84 3jt1A1 PHE 243 HD2 0.15 0.03 -0.07 -0.04 7.28 7.35 3jt1A1 PHE 243 HE2 0.13 0.02 -0.23 -0.04 7.38 7.25 3jt1A1 PHE 243 HZ 0.02 0.01 -0.17 -0.04 7.32 7.13 3jt1A1 TYR 244 H 0.20 0.68 0.42 -0.55 8.29 9.04 3jt1A1 TYR 244 HA 0.27 0.27 1.01 -0.75 4.56 5.35 3jt1A1 TYR 244 HB2 -0.27 0.00 0.06 -0.04 3.06 2.81 3jt1A1 TYR 244 HB3 -0.17 -0.06 0.13 -0.04 2.98 2.84 3jt1A1 TYR 244 HD2 0.08 -0.04 -0.24 -0.04 7.15 6.91 3jt1A1 TYR 244 HE2 0.03 -0.14 -0.06 -0.04 6.85 6.65 3jt1A1 VAL 245 H -0.70 0.63 0.26 -0.55 8.24 7.88 3jt1A1 VAL 245 HA -0.53 0.25 0.96 -0.75 4.13 4.05 3jt1A1 VAL 245 HB -0.54 0.04 -0.00 -0.04 2.12 1.58 3jt1A1 VAL 245 HG13 -1.49 -0.02 -0.14 -0.04 0.97 -0.72 3jt1A1 VAL 245 HG23 -0.40 -0.01 -0.17 -0.04 0.95 0.32 3jt1A1 ASP 246 H -0.23 0.46 0.27 -0.55 8.40 8.34 3jt1A1 ASP 246 HA 0.05 -0.00 0.56 -0.75 4.63 4.48 3jt1A1 ASP 246 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 3jt1A1 ASP 246 HB3 0.05 -0.20 -0.03 -0.04 2.70 2.48 3jt1A1 ILE 247 H 0.10 0.09 0.27 -0.55 8.25 8.15 3jt1A1 ILE 247 HA -0.01 0.18 0.29 -0.75 4.18 3.88 3jt1A1 ILE 247 HB 0.17 0.02 0.18 -0.04 1.89 2.23 3jt1A1 ILE 247 HG12 -0.04 0.00 -0.03 -0.04 1.49 1.38 3jt1A1 ILE 247 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 3jt1A1 ILE 247 HG23 0.20 -0.02 0.07 -0.04 0.93 1.13 3jt1A1 ILE 247 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 3jt1A1 ASP 248 H 0.04 -0.06 -0.30 -0.55 8.40 7.54 3jt1A1 ASP 248 HA -0.01 0.18 0.35 -0.75 4.63 4.39 3jt1A1 ASP 248 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 3jt1A1 ASP 248 HB3 0.03 -0.09 0.01 -0.04 2.70 2.60 3jt1A1 LEU 249 H -0.03 0.49 -0.40 -0.55 8.37 7.89 3jt1A1 LEU 249 HA 0.02 0.07 0.47 -0.75 4.35 4.16 3jt1A1 LEU 249 HB2 -0.07 0.06 0.05 -0.04 1.64 1.63 3jt1A1 LEU 249 HB3 0.05 0.15 0.06 -0.04 1.64 1.86 3jt1A1 LEU 249 HG -0.03 -0.17 -0.00 -0.04 1.64 1.40 3jt1A1 LEU 249 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3jt1A1 LEU 249 HD23 0.00 0.06 0.04 -0.04 0.89 0.96 3jt1A1 PRO 250 HA 0.09 0.14 0.70 -0.51 4.44 4.86 3jt1A1 PRO 250 HB2 0.05 0.09 -0.07 -0.04 2.28 2.31 3jt1A1 PRO 250 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 3jt1A1 PRO 250 HG2 0.05 -0.06 0.05 -0.04 2.03 2.03 3jt1A1 PRO 250 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 3jt1A1 PRO 250 HD2 0.05 0.20 0.30 -0.04 3.68 4.19 3jt1A1 PRO 250 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 3jt1A1 VAL 251 H 0.09 0.15 0.19 -0.55 8.24 8.12 3jt1A1 VAL 251 HA -0.12 0.29 0.94 -0.75 4.13 4.49 3jt1A1 VAL 251 HB -0.19 -0.06 0.09 -0.04 2.12 1.92 3jt1A1 VAL 251 HG13 -0.79 0.02 -0.24 -0.04 0.97 -0.08 3jt1A1 VAL 251 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 3jt1A1 ASP 252 H -0.18 0.63 0.16 -0.55 8.40 8.46 3jt1A1 ASP 252 HA -0.04 0.04 0.78 -0.75 4.63 4.66 3jt1A1 ASP 252 HB2 -0.04 0.02 -0.05 -0.04 2.71 2.59 3jt1A1 ASP 252 HB3 -0.11 0.12 0.09 -0.04 2.70 2.76 3jt1A1 SER 253 H -0.00 0.19 0.04 -0.55 8.46 8.15 3jt1A1 SER 253 HA -0.19 0.14 0.38 -0.75 4.49 4.07 3jt1A1 SER 253 HB2 0.11 0.04 -0.03 -0.04 3.95 4.03 3jt1A1 SER 253 HB3 0.33 0.08 0.09 -0.04 3.93 4.40 3jt1A1 SER 254 H -0.03 0.04 -0.12 -0.55 8.46 7.81 3jt1A1 SER 254 HA -0.03 0.09 0.38 -0.75 4.49 4.19 3jt1A1 SER 254 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 3jt1A1 SER 254 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89 3jt1A1 LYS 255 H -0.11 0.21 -0.50 -0.55 8.42 7.47 3jt1A1 LYS 255 HA -0.08 0.10 0.68 -0.75 4.32 4.27 3jt1A1 LYS 255 HB2 -0.16 0.12 0.09 -0.04 1.87 1.88 3jt1A1 LYS 255 HB3 -0.15 0.12 -0.07 -0.04 1.79 1.65 3jt1A1 LYS 255 HG2 -0.08 0.04 -0.00 -0.04 1.46 1.37 3jt1A1 LYS 255 HG3 -0.08 -0.19 -0.11 -0.04 1.46 1.04 3jt1A1 LYS 255 HD2 -0.07 -0.16 -0.05 -0.04 1.69 1.37 3jt1A1 LYS 255 HD3 -0.11 -0.01 -0.06 -0.04 1.68 1.46 3jt1A1 LYS 255 HE2 -0.12 0.27 0.01 -0.04 2.99 3.11 3jt1A1 LYS 255 HE3 -0.11 -0.13 0.05 -0.04 2.99 2.75 3jt1A1 ILE 256 H -0.15 0.28 -0.13 -0.55 8.25 7.71 3jt1A1 ILE 256 HA -0.16 -0.02 0.43 -0.75 4.18 3.68 3jt1A1 ILE 256 HB -0.08 0.05 0.11 -0.04 1.89 1.92 3jt1A1 ILE 256 HG12 -0.29 -0.02 0.03 -0.04 1.49 1.17 3jt1A1 ILE 256 HG13 -0.29 0.03 0.11 -0.04 1.21 1.03 3jt1A1 ILE 256 HG23 -0.05 -0.00 -0.09 -0.04 0.93 0.75 3jt1A1 ILE 256 HD13 -0.17 -0.01 0.00 -0.04 0.88 0.67 3jt1A1 VAL 257 H -0.10 0.08 0.22 -0.55 8.24 7.90 3jt1A1 VAL 257 HA -0.08 0.14 0.71 -0.75 4.13 4.16 3jt1A1 VAL 257 HB -0.04 -0.05 0.13 -0.04 2.12 2.13 3jt1A1 VAL 257 HG13 -0.03 -0.04 0.05 -0.04 0.97 0.91 3jt1A1 VAL 257 HG23 -0.03 0.09 0.04 -0.04 0.95 1.01 3jt1A1 GLU 258 H -0.08 0.17 0.19 -0.55 8.60 8.32 3jt1A1 GLU 258 HA -0.26 0.19 0.33 -0.75 4.29 3.79 3jt1A1 GLU 258 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 3jt1A1 GLU 258 HB3 -0.07 0.01 0.11 -0.04 1.99 2.00 3jt1A1 GLU 258 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.28 3jt1A1 GLU 258 HG3 -0.04 0.05 -0.27 -0.04 2.34 2.04 3jt1A1 GLY 259 H -0.07 0.10 -0.01 -0.55 8.43 7.90 3jt1A1 GLY 259 HA2 -0.00 0.12 0.68 -0.51 4.01 4.29 3jt1A1 GLY 259 HA3 0.00 0.11 0.33 -0.51 4.01 3.95 3jt1A1 HIS 260 H -0.19 0.22 -0.60 -0.55 8.41 7.30 3jt1A1 HIS 260 HA 0.01 0.06 0.28 -0.75 4.63 4.23 3jt1A1 HIS 260 HB2 0.04 0.20 -0.00 -0.04 3.26 3.45 3jt1A1 HIS 260 HB3 0.04 -0.25 0.29 -0.04 3.20 3.25 3jt1A1 HIS 260 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.84 3jt1A1 HIS 260 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.71 3jt1A1 GLN 261 H 0.07 0.12 -0.22 -0.55 8.47 7.89 3jt1A1 GLN 261 HA 0.17 0.28 1.06 -0.75 4.36 5.11 3jt1A1 GLN 261 HB2 0.10 0.00 -0.13 -0.04 2.15 2.08 3jt1A1 GLN 261 HB3 0.07 -0.06 -0.12 -0.04 2.02 1.87 3jt1A1 GLN 261 HG2 0.09 0.15 -0.31 -0.04 2.40 2.28 3jt1A1 GLN 261 HG3 0.13 0.03 0.04 -0.04 2.39 2.55 3jt1A1 GLN 261 HE21 0.03 -0.11 -0.01 -0.04 6.97 6.85 3jt1A1 GLN 261 HE22 0.05 0.37 0.01 -0.04 7.69 8.08 3jt1A1 ILE 262 H 0.24 0.44 0.30 -0.55 8.25 8.69 3jt1A1 ILE 262 HA 0.12 0.27 0.80 -0.75 4.18 4.62 3jt1A1 ILE 262 HB 0.11 -0.00 0.12 -0.04 1.89 2.07 3jt1A1 ILE 262 HG12 0.27 -0.03 -0.13 -0.04 1.49 1.55 3jt1A1 ILE 262 HG13 0.22 -0.04 -0.31 -0.04 1.21 1.03 3jt1A1 ILE 262 HG23 0.07 0.06 -0.08 -0.04 0.93 0.94 3jt1A1 ILE 262 HD13 0.16 0.02 -0.28 -0.04 0.88 0.73 3jt1A1 THR 263 H 0.17 0.18 0.14 -0.55 8.28 8.22 3jt1A1 THR 263 HA 0.38 0.35 1.11 -0.75 4.39 5.47 3jt1A1 THR 263 HB 0.18 0.01 0.01 -0.04 4.32 4.48 3jt1A1 THR 263 HG23 0.10 0.01 -0.20 -0.04 1.22 1.09 3jt1A1 GLY 264 H 0.41 0.45 0.20 -0.55 8.43 8.94 3jt1A1 GLY 264 HA2 0.27 0.17 0.60 -0.51 4.01 4.54 3jt1A1 GLY 264 HA3 0.37 0.04 0.32 -0.51 4.01 4.24 3jt1A1 GLY 265 H 0.22 0.58 0.30 -0.55 8.43 8.98 3jt1A1 GLY 265 HA2 0.23 -0.02 0.88 -0.51 4.01 4.59 3jt1A1 GLY 265 HA3 0.04 0.20 0.46 -0.51 4.01 4.20 3jt1A1 VAL 266 H 0.14 0.25 0.06 -0.55 8.24 8.13 3jt1A1 VAL 266 HA -0.37 0.15 0.53 -0.75 4.13 3.69 3jt1A1 VAL 266 HB -0.02 0.03 0.09 -0.04 2.12 2.18 3jt1A1 VAL 266 HG13 0.23 -0.00 -0.15 -0.04 0.97 1.00 3jt1A1 VAL 266 HG23 -0.24 -0.01 -0.08 -0.04 0.95 0.59 3jt1A1 PRO 267 HA -0.54 0.12 0.49 -0.51 4.44 4.01 3jt1A1 PRO 267 HB2 -0.30 0.01 -0.14 -0.04 2.28 1.81 3jt1A1 PRO 267 HB3 -0.94 -0.06 -0.10 -0.04 2.02 0.87 3jt1A1 PRO 267 HG2 -0.34 0.11 -0.11 -0.04 2.03 1.66 3jt1A1 PRO 267 HG3 -0.72 -0.01 -0.22 -0.04 2.03 1.04 3jt1A1 PRO 267 HD2 -0.59 0.19 0.17 -0.04 3.68 3.41 3jt1A1 PRO 267 HD3 -1.66 0.13 0.05 -0.04 3.65 2.12 3jt1A1 ILE 268 H -0.03 0.19 -0.13 -0.55 8.25 7.73 3jt1A1 ILE 268 HA 0.03 0.36 0.93 -0.75 4.18 4.74 3jt1A1 ILE 268 HB 0.17 -0.06 0.10 -0.04 1.89 2.05 3jt1A1 ILE 268 HG12 0.14 0.09 -0.00 -0.04 1.49 1.68 3jt1A1 ILE 268 HG13 0.07 -0.15 -0.27 -0.04 1.21 0.82 3jt1A1 ILE 268 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 3jt1A1 ILE 268 HD13 0.29 0.01 -0.05 -0.04 0.88 1.09 3jt1A1 MET 269 H -0.19 0.50 0.15 -0.55 8.47 8.37 3jt1A1 MET 269 HA -0.07 0.24 0.98 -0.75 4.52 4.93 3jt1A1 MET 269 HB2 -0.43 -0.07 -0.14 -0.04 2.15 1.47 3jt1A1 MET 269 HB3 -0.17 0.00 -0.29 -0.04 2.03 1.54 3jt1A1 MET 269 HG2 -0.14 0.00 -0.09 -0.04 2.63 2.36 3jt1A1 MET 269 HG3 -0.29 -0.01 -0.34 -0.04 2.56 1.88 3jt1A1 MET 269 HE3 -0.89 0.01 -0.36 -0.04 2.10 0.81 3jt1A1 LEU 270 H 0.01 0.47 0.33 -0.55 8.37 8.64 3jt1A1 LEU 270 HA -0.00 0.28 1.10 -0.75 4.35 4.98 3jt1A1 LEU 270 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.71 3jt1A1 LEU 270 HB3 0.08 0.15 0.15 -0.04 1.64 1.99 3jt1A1 LEU 270 HG 0.11 0.06 -0.09 -0.04 1.64 1.68 3jt1A1 LEU 270 HD13 0.32 -0.06 -0.39 -0.04 0.93 0.76 3jt1A1 LEU 270 HD23 0.20 -0.01 -0.17 -0.04 0.89 0.87 3jt1A1 ASN 271 H 0.05 0.50 0.33 -0.55 8.53 8.86 3jt1A1 ASN 271 HA 0.12 -0.11 0.67 -0.75 4.76 4.69 3jt1A1 ASN 271 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 3jt1A1 ASN 271 HB3 -0.00 -0.06 0.17 -0.04 2.79 2.86 3jt1A1 ASN 271 HD21 -0.27 0.00 -0.13 -0.04 7.03 6.60 3jt1A1 ASN 271 HD22 -0.10 -0.12 -0.09 -0.04 7.74 7.39 3jt1A1 MET 272 H 0.09 0.10 0.32 -0.55 8.47 8.44 3jt1A1 MET 272 HA -0.19 0.32 1.03 -0.75 4.52 4.93 3jt1A1 MET 272 HB2 0.27 -0.10 0.07 -0.04 2.15 2.35 3jt1A1 MET 272 HB3 -0.19 0.06 0.10 -0.04 2.03 1.96 3jt1A1 MET 272 HG2 0.02 0.03 -0.19 -0.04 2.63 2.45 3jt1A1 MET 272 HG3 0.09 0.20 -0.22 -0.04 2.56 2.59 3jt1A1 MET 272 HE3 -0.03 0.02 -0.06 -0.04 2.10 2.00 3jt1A1 GLY 273 H -0.69 0.63 0.32 -0.55 8.43 8.15 3jt1A1 GLY 273 HA2 -1.78 -0.05 0.20 -0.51 4.01 1.86 3jt1A1 GLY 273 HA3 -0.58 0.44 0.16 -0.51 4.01 3.51 3jt1A1 SER 274 H -0.32 0.50 0.09 -0.55 8.46 8.19 3jt1A1 SER 274 HA -0.25 0.16 0.48 -0.75 4.49 4.13 3jt1A1 SER 274 HB2 0.03 0.06 -0.14 -0.04 3.95 3.86 3jt1A1 SER 274 HB3 -0.13 0.11 -0.06 -0.04 3.93 3.81 3jt1A1 ILE 275 H -0.06 0.57 0.25 -0.55 8.25 8.46 3jt1A1 ILE 275 HA -0.06 0.41 0.89 -0.75 4.18 4.67 3jt1A1 ILE 275 HB -0.05 -0.00 0.12 -0.04 1.89 1.92 3jt1A1 ILE 275 HG12 -0.08 0.12 -0.21 -0.04 1.49 1.28 3jt1A1 ILE 275 HG13 -0.11 -0.10 -0.24 -0.04 1.21 0.71 3jt1A1 ILE 275 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.67 3jt1A1 ILE 275 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.68 3jt1A1 ILE 276 H -0.07 0.66 0.10 -0.55 8.25 8.39 3jt1A1 ILE 276 HA -0.11 0.23 0.90 -0.75 4.18 4.45 3jt1A1 ILE 276 HB -0.15 -0.11 0.02 -0.04 1.89 1.60 3jt1A1 ILE 276 HG12 -0.15 -0.02 -0.40 -0.04 1.49 0.89 3jt1A1 ILE 276 HG13 -0.47 0.03 -0.18 -0.04 1.21 0.55 3jt1A1 ILE 276 HG23 -0.34 0.03 -0.14 -0.04 0.93 0.45 3jt1A1 ILE 276 HD13 -0.29 -0.01 -0.21 -0.04 0.88 0.33 3jt1A1 SER 277 H -0.03 0.53 0.28 -0.55 8.46 8.69 3jt1A1 SER 277 HA -0.03 -0.00 0.38 -0.75 4.49 4.09 3jt1A1 SER 277 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 3jt1A1 SER 277 HB3 -0.01 0.01 0.13 -0.04 3.93 4.01 3jt1A1 GLU 278 H -0.03 0.08 0.14 -0.55 8.60 8.24 3jt1A1 GLU 278 HA -0.04 0.09 0.63 -0.75 4.29 4.21 3jt1A1 GLU 278 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.07 3jt1A1 GLU 278 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 3jt1A1 GLU 278 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3jt1A1 GLU 278 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 3jt1A1 PRO 279 HA -0.12 0.06 -0.14 -0.51 4.44 3.73 3jt1A1 PRO 279 HB2 -0.71 -0.02 -0.08 -0.04 2.28 1.44 3jt1A1 PRO 279 HB3 -0.68 0.13 -0.23 -0.04 2.02 1.21 3jt1A1 PRO 279 HG2 -0.24 0.03 0.03 -0.04 2.03 1.81 3jt1A1 PRO 279 HG3 -0.16 0.05 0.00 -0.04 2.03 1.87 3jt1A1 PRO 279 HD2 -0.09 0.08 0.13 -0.04 3.68 3.76 3jt1A1 PRO 279 HD3 -0.07 0.10 0.20 -0.04 3.65 3.84 3jt1A1 ILE 280 H -0.05 0.48 0.12 -0.55 8.25 8.26 3jt1A1 ILE 280 HA -0.01 0.18 0.90 -0.75 4.18 4.49 3jt1A1 ILE 280 HB 0.01 -0.06 0.15 -0.04 1.89 1.95 3jt1A1 ILE 280 HG12 0.01 0.07 0.08 -0.04 1.49 1.61 3jt1A1 ILE 280 HG13 0.03 -0.04 -0.05 -0.04 1.21 1.11 3jt1A1 ILE 280 HG23 -0.00 0.05 -0.08 -0.04 0.93 0.85 3jt1A1 ILE 280 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 3jt1A1 ALA 281 H 0.01 0.14 0.14 -0.55 8.40 8.14 3jt1A1 ALA 281 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 3jt1A1 ALA 281 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3jt1A1 PRO 282 HA -0.06 0.03 0.40 -0.51 4.44 4.30 3jt1A1 PRO 282 HB2 -0.26 0.05 0.04 -0.04 2.28 2.08 3jt1A1 PRO 282 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 3jt1A1 PRO 282 HG2 -0.94 0.04 -0.02 -0.04 2.03 1.08 3jt1A1 PRO 282 HG3 -0.22 0.04 0.05 -0.04 2.03 1.86 3jt1A1 PRO 282 HD2 -0.10 0.09 0.37 -0.04 3.68 4.00 3jt1A1 PRO 282 HD3 -0.07 0.14 0.09 -0.04 3.65 3.76 3jt1A1 HIS 283 H -0.01 0.23 -0.06 -0.55 8.41 8.03 3jt1A1 HIS 283 HA 0.05 0.21 0.78 -0.75 4.63 4.92 3jt1A1 HIS 283 HB2 0.04 0.00 0.03 -0.04 3.26 3.29 3jt1A1 HIS 283 HB3 0.04 0.03 0.13 -0.04 3.20 3.36 3jt1A1 HIS 283 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 3jt1A1 HIS 283 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.70 3jt1A1 HIS 284 H 0.14 0.06 -0.28 -0.55 8.41 7.78 3jt1A1 HIS 284 HA 0.04 0.03 0.14 -0.75 4.63 4.08 3jt1A1 HIS 284 HB2 0.03 -0.03 -0.19 -0.04 3.26 3.03 3jt1A1 HIS 284 HB3 0.04 0.11 0.19 -0.04 3.20 3.49 3jt1A1 HIS 284 HD2 0.03 0.00 0.06 -0.04 6.97 7.01 3jt1A1 HIS 284 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 3jt1A1 ARG 285 H 0.06 0.20 -0.12 -0.55 8.46 8.05 3jt1A1 ARG 285 HA 0.02 0.25 1.10 -0.75 4.34 4.95 3jt1A1 ARG 285 HB2 0.08 -0.07 -0.01 -0.04 1.90 1.87 3jt1A1 ARG 285 HB3 0.06 0.12 0.03 -0.04 1.80 1.96 3jt1A1 ARG 285 HG2 0.06 0.07 -0.03 -0.04 1.67 1.74 3jt1A1 ARG 285 HG3 0.11 0.04 -0.20 -0.04 1.67 1.57 3jt1A1 ARG 285 HD2 0.03 0.06 0.01 -0.04 3.22 3.28 3jt1A1 ARG 285 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 3jt1A1 ARG 286 H 0.03 0.16 0.12 -0.55 8.46 8.22 3jt1A1 ARG 286 HA -0.00 0.16 0.51 -0.75 4.34 4.26 3jt1A1 ARG 286 HB2 0.11 -0.02 0.07 -0.04 1.90 2.02 3jt1A1 ARG 286 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 3jt1A1 ARG 286 HG2 -0.04 0.15 -0.20 -0.04 1.67 1.55 3jt1A1 ARG 286 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.51 3jt1A1 ARG 286 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.18 3jt1A1 ARG 286 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.15 3jt1A1 GLN 287 H 0.02 0.20 0.19 -0.55 8.47 8.33 3jt1A1 GLN 287 HA 0.09 0.05 0.85 -0.75 4.36 4.59 3jt1A1 GLN 287 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 3jt1A1 GLN 287 HB3 0.05 0.04 -0.14 -0.04 2.02 1.93 3jt1A1 GLN 287 HG2 0.04 0.00 -0.08 -0.04 2.40 2.32 3jt1A1 GLN 287 HG3 0.06 0.03 -0.20 -0.04 2.39 2.24 3jt1A1 GLN 287 HE21 0.06 -0.00 -0.28 -0.04 6.97 6.70 3jt1A1 GLN 287 HE22 0.04 0.02 -0.21 -0.04 7.69 7.49 3jt1A1 GLU 288 H 0.12 0.52 0.25 -0.55 8.60 8.95 3jt1A1 GLU 288 HA 0.03 0.29 1.15 -0.75 4.29 5.00 3jt1A1 GLU 288 HB2 0.19 -0.05 -0.03 -0.04 2.09 2.15 3jt1A1 GLU 288 HB3 0.18 0.02 0.04 -0.04 1.99 2.19 3jt1A1 GLU 288 HG2 0.19 0.02 -0.38 -0.04 2.34 2.12 3jt1A1 GLU 288 HG3 0.12 -0.01 -0.22 -0.04 2.34 2.20 3jt1A1 ALA 289 H 0.03 0.58 0.28 -0.55 8.40 8.75 3jt1A1 ALA 289 HA 0.12 0.31 1.15 -0.75 4.34 5.17 3jt1A1 ALA 289 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 3jt1A1 VAL 290 H 0.16 0.69 0.30 -0.55 8.24 8.85 3jt1A1 VAL 290 HA -0.13 0.04 0.74 -0.75 4.13 4.03 3jt1A1 VAL 290 HB -0.04 -0.00 0.11 -0.04 2.12 2.14 3jt1A1 VAL 290 HG13 -0.22 0.02 -0.06 -0.04 0.97 0.67 3jt1A1 VAL 290 HG23 0.27 0.01 0.03 -0.04 0.95 1.22 3jt1A1 CYS 291 H -0.32 0.48 0.27 -0.55 8.50 8.38 3jt1A1 CYS 291 HA -0.16 0.19 0.84 -0.75 4.58 4.69 3jt1A1 CYS 291 HB2 -0.19 -0.01 -0.00 -0.04 2.97 2.73 3jt1A1 CYS 291 HB3 -0.18 0.04 -0.05 -0.04 2.97 2.74 3jt1A1 MET 292 H -0.13 0.27 0.18 -0.55 8.47 8.24 3jt1A1 MET 292 HA -0.09 0.35 1.07 -0.75 4.52 5.10 3jt1A1 MET 292 HB2 0.05 -0.06 -0.07 -0.04 2.15 2.04 3jt1A1 MET 292 HB3 0.04 0.07 0.02 -0.04 2.03 2.12 3jt1A1 MET 292 HG2 -0.07 0.07 -0.27 -0.04 2.63 2.32 3jt1A1 MET 292 HG3 -0.06 -0.11 -0.59 -0.04 2.56 1.76 3jt1A1 MET 292 HE3 0.11 -0.00 -0.14 -0.04 2.10 2.03 3jt1A1 ASN 293 H -0.01 0.75 0.35 -0.55 8.53 9.07 3jt1A1 ASN 293 HA 0.00 0.13 0.83 -0.75 4.76 4.97 3jt1A1 ASN 293 HB2 -0.06 0.07 -0.25 -0.04 2.88 2.59 3jt1A1 ASN 293 HB3 -0.03 -0.05 -0.07 -0.04 2.79 2.60 3jt1A1 ASN 293 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.01 3jt1A1 ASN 293 HD22 -0.04 -0.02 -0.10 -0.04 7.74 7.54 3jt1A1 THR 294 H 0.05 0.12 0.13 -0.55 8.28 8.03 3jt1A1 THR 294 HA 0.08 0.31 0.67 -0.75 4.39 4.70 3jt1A1 THR 294 HB 0.04 0.10 0.07 -0.04 4.32 4.48 3jt1A1 THR 294 HG23 0.22 0.02 -0.21 -0.04 1.22 1.22 3jt1A1 ASP 295 H 0.06 -0.01 -0.10 -0.55 8.40 7.80 3jt1A1 ASP 295 HA 0.23 0.12 0.65 -0.75 4.63 4.88 3jt1A1 ASP 295 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 3jt1A1 ASP 295 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 3jt1A1 ILE 296 H 0.07 0.12 -0.17 -0.55 8.25 7.73 3jt1A1 ILE 296 HA 0.03 0.41 0.83 -0.75 4.18 4.69 3jt1A1 ILE 296 HB 0.11 -0.20 0.02 -0.04 1.89 1.78 3jt1A1 ILE 296 HG12 0.02 0.13 -0.08 -0.04 1.49 1.52 3jt1A1 ILE 296 HG13 0.02 -0.19 -0.43 -0.04 1.21 0.57 3jt1A1 ILE 296 HG23 0.31 0.05 -0.25 -0.04 0.93 1.00 3jt1A1 ILE 296 HD13 0.21 0.00 -0.22 -0.04 0.88 0.83 3jt1A1 ILE 297 H 0.09 0.69 0.25 -0.55 8.25 8.74 3jt1A1 ILE 297 HA -0.15 0.20 0.93 -0.75 4.18 4.41 3jt1A1 ILE 297 HB -0.27 -0.06 0.09 -0.04 1.89 1.60 3jt1A1 ILE 297 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.35 3jt1A1 ILE 297 HG13 0.05 -0.06 -0.47 -0.04 1.21 0.68 3jt1A1 ILE 297 HG23 -0.80 0.03 -0.11 -0.04 0.93 0.00 3jt1A1 ILE 297 HD13 -0.38 -0.01 -0.05 -0.04 0.88 0.40 3jt1A1 ALA 298 H -0.43 0.59 0.27 -0.55 8.40 8.28 3jt1A1 ALA 298 HA -0.74 0.30 0.99 -0.75 4.34 4.13 3jt1A1 ALA 298 HB3 -0.99 -0.03 -0.15 -0.04 1.41 0.20 3jt1A1 TYR 299 H 0.15 0.61 0.15 -0.55 8.29 8.64 3jt1A1 TYR 299 HA 0.12 0.15 0.89 -0.75 4.56 4.96 3jt1A1 TYR 299 HB2 0.07 -0.06 -0.15 -0.04 3.06 2.88 3jt1A1 TYR 299 HB3 0.04 0.05 -0.24 -0.04 2.98 2.78 3jt1A1 TYR 299 HD2 0.01 0.12 -0.23 -0.04 7.15 7.01 3jt1A1 TYR 299 HE2 -0.34 0.01 -0.13 -0.04 6.85 6.35 3jt1A1 ALA 300 H 0.08 0.79 0.32 -0.55 8.40 9.04 3jt1A1 ALA 300 HA -0.57 0.20 0.53 -0.75 4.34 3.75 3jt1A1 ALA 300 HB3 -0.51 -0.07 0.08 -0.04 1.41 0.87 3jt1A1 ASN 301 H -0.13 0.44 0.33 -0.55 8.53 8.62 3jt1A1 ASN 301 HA 0.01 0.21 0.71 -0.75 4.76 4.94 3jt1A1 ASN 301 HB2 -0.02 -0.01 0.34 -0.04 2.88 3.14 3jt1A1 ASN 301 HB3 0.01 -0.03 0.21 -0.04 2.79 2.93 3jt1A1 ASN 301 HD21 0.05 -0.17 0.03 -0.04 7.03 6.91 3jt1A1 ASN 301 HD22 -0.03 0.13 -0.01 -0.04 7.74 7.78 3jt1A1 ASP 302 H 0.01 0.42 0.15 -0.55 8.40 8.43 3jt1A1 ASP 302 HA 0.04 0.10 0.73 -0.75 4.63 4.74 3jt1A1 ASP 302 HB2 0.08 0.16 -0.53 -0.04 2.71 2.38 3jt1A1 ASP 302 HB3 0.08 -0.09 -0.19 -0.04 2.70 2.46 3jt1A1 ARG 303 H 0.06 0.20 0.17 -0.55 8.46 8.33 3jt1A1 ARG 303 HA 0.04 0.11 0.44 -0.75 4.34 4.17 3jt1A1 ARG 303 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 3jt1A1 ARG 303 HB3 0.04 0.04 0.16 -0.04 1.80 2.00 3jt1A1 ARG 303 HG2 0.08 -0.03 0.08 -0.04 1.67 1.76 3jt1A1 ARG 303 HG3 0.08 0.02 -0.20 -0.04 1.67 1.53 3jt1A1 ARG 303 HD2 0.06 0.01 -0.02 -0.04 3.22 3.22 3jt1A1 ARG 303 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 3jt1A1 GLU 304 H 0.10 0.11 -0.16 -0.55 8.60 8.10 3jt1A1 GLU 304 HA 0.05 0.05 0.44 -0.75 4.29 4.08 3jt1A1 GLU 304 HB2 0.04 0.00 0.01 -0.04 2.09 2.10 3jt1A1 GLU 304 HB3 -0.29 0.05 0.02 -0.04 1.99 1.74 3jt1A1 GLU 304 HG2 0.21 -0.07 0.04 -0.04 2.34 2.47 3jt1A1 GLU 304 HG3 0.42 0.06 0.01 -0.04 2.34 2.79 3jt1A1 THR 305 H -0.03 0.28 -0.38 -0.55 8.28 7.60 3jt1A1 THR 305 HA -0.04 0.01 0.47 -0.75 4.39 4.08 3jt1A1 THR 305 HB 0.03 0.11 0.15 -0.04 4.32 4.57 3jt1A1 THR 305 HG23 0.14 0.01 -0.12 -0.04 1.22 1.21 3jt1A1 GLN 306 H 0.04 0.32 -0.04 -0.55 8.47 8.24 3jt1A1 GLN 306 HA 0.07 0.09 0.45 -0.75 4.36 4.22 3jt1A1 GLN 306 HB2 0.04 0.09 0.17 -0.04 2.15 2.41 3jt1A1 GLN 306 HB3 0.04 -0.05 0.05 -0.04 2.02 2.02 3jt1A1 GLN 306 HG2 0.03 -0.03 0.04 -0.04 2.40 2.39 3jt1A1 GLN 306 HG3 0.03 -0.00 0.06 -0.04 2.39 2.44 3jt1A1 GLN 306 HE21 0.03 0.12 0.07 -0.04 6.97 7.14 3jt1A1 GLN 306 HE22 0.03 0.06 0.00 -0.04 7.69 7.74 3jt1A1 VAL 307 H 0.05 0.28 -0.28 -0.55 8.24 7.74 3jt1A1 VAL 307 HA 0.06 0.02 0.44 -0.75 4.13 3.90 3jt1A1 VAL 307 HB 0.07 0.09 0.17 -0.04 2.12 2.41 3jt1A1 VAL 307 HG13 0.09 0.01 -0.05 -0.04 0.97 0.97 3jt1A1 VAL 307 HG23 0.06 0.01 0.00 -0.04 0.95 0.98 3jt1A1 MET 308 H 0.04 0.47 -0.01 -0.55 8.47 8.42 3jt1A1 MET 308 HA 0.06 0.10 0.54 -0.75 4.52 4.46 3jt1A1 MET 308 HB2 -0.01 0.01 0.17 -0.04 2.15 2.27 3jt1A1 MET 308 HB3 0.04 0.04 0.18 -0.04 2.03 2.25 3jt1A1 MET 308 HG2 0.12 -0.03 -0.05 -0.04 2.63 2.63 3jt1A1 MET 308 HG3 0.04 0.11 0.18 -0.04 2.56 2.85 3jt1A1 MET 308 HE3 -0.02 0.02 0.08 -0.04 2.10 2.14 3jt1A1 MET 309 H 0.14 0.63 -0.09 -0.55 8.47 8.61 3jt1A1 MET 309 HA 0.43 0.01 0.34 -0.75 4.52 4.54 3jt1A1 MET 309 HB2 0.16 0.10 0.18 -0.04 2.15 2.54 3jt1A1 MET 309 HB3 0.21 0.00 -0.06 -0.04 2.03 2.14 3jt1A1 MET 309 HG2 0.44 -0.03 0.01 -0.04 2.63 3.01 3jt1A1 MET 309 HG3 0.23 0.05 -0.03 -0.04 2.56 2.78 3jt1A1 MET 309 HE3 -0.02 0.01 -0.12 -0.04 2.10 1.93 3jt1A1 ASP 310 H 0.10 0.42 -0.34 -0.55 8.40 8.03 3jt1A1 ASP 310 HA 0.08 0.02 0.66 -0.75 4.63 4.63 3jt1A1 ASP 310 HB2 0.06 0.05 0.16 -0.04 2.71 2.95 3jt1A1 ASP 310 HB3 0.05 0.10 0.18 -0.04 2.70 2.99 3jt1A1 THR 311 H 0.04 0.53 0.02 -0.55 8.28 8.33 3jt1A1 THR 311 HA 0.01 -0.02 0.47 -0.75 4.39 4.10 3jt1A1 THR 311 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 3jt1A1 THR 311 HG23 0.03 0.08 0.10 -0.04 1.22 1.39 3jt1A1 VAL 312 H -0.02 0.47 -0.22 -0.55 8.24 7.91 3jt1A1 VAL 312 HA -0.21 0.03 0.28 -0.75 4.13 3.47 3jt1A1 VAL 312 HB -0.26 0.12 0.09 -0.04 2.12 2.03 3jt1A1 VAL 312 HG13 -1.28 -0.02 -0.11 -0.04 0.97 -0.48 3jt1A1 VAL 312 HG23 -0.38 0.04 -0.04 -0.04 0.95 0.52 3jt1A1 ALA 313 H 0.03 0.41 -0.27 -0.55 8.40 8.02 3jt1A1 ALA 313 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 3jt1A1 ALA 313 HB3 0.10 0.02 0.20 -0.04 1.41 1.70 3jt1A1 LEU 314 H 0.02 0.60 -0.11 -0.55 8.37 8.32 3jt1A1 LEU 314 HA 0.01 -0.04 0.40 -0.75 4.35 3.97 3jt1A1 LEU 314 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 3jt1A1 LEU 314 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 3jt1A1 LEU 314 HG 0.03 0.21 0.13 -0.04 1.64 1.97 3jt1A1 LEU 314 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3jt1A1 LEU 314 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 3jt1A1 HIS 315 H 0.05 0.46 -0.25 -0.55 8.41 8.13 3jt1A1 HIS 315 HA -0.05 -0.01 0.45 -0.75 4.63 4.27 3jt1A1 HIS 315 HB2 -0.09 0.05 0.13 -0.04 3.26 3.32 3jt1A1 HIS 315 HB3 -0.14 0.13 0.18 -0.04 3.20 3.33 3jt1A1 HIS 315 HD2 -0.11 0.04 -0.16 -0.04 6.97 6.69 3jt1A1 HIS 315 HE1 -0.05 -0.04 -0.09 -0.04 7.75 7.53 3jt1A1 LEU 316 H -0.01 0.51 -0.07 -0.55 8.37 8.26 3jt1A1 LEU 316 HA -0.02 0.08 0.39 -0.75 4.35 4.05 3jt1A1 LEU 316 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 3jt1A1 LEU 316 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 3jt1A1 LEU 316 HG -0.14 0.24 0.07 -0.04 1.64 1.77 3jt1A1 LEU 316 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 3jt1A1 LEU 316 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3jt1A1 LYS 317 H -0.01 0.57 -0.17 -0.55 8.42 8.27 3jt1A1 LYS 317 HA -0.00 -0.02 0.39 -0.75 4.32 3.93 3jt1A1 LYS 317 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 3jt1A1 LYS 317 HB3 -0.00 0.16 0.17 -0.04 1.79 2.08 3jt1A1 LYS 317 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 3jt1A1 LYS 317 HG3 0.00 0.01 -0.17 -0.04 1.46 1.26 3jt1A1 LYS 317 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 3jt1A1 LYS 317 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3jt1A1 LYS 317 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3jt1A1 LYS 317 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3jt1A1 ASN 318 H -0.06 0.51 -0.20 -0.55 8.53 8.24 3jt1A1 ASN 318 HA -0.04 -0.04 0.35 -0.75 4.76 4.28 3jt1A1 ASN 318 HB2 -0.16 0.19 0.24 -0.04 2.88 3.11 3jt1A1 ASN 318 HB3 -0.13 -0.05 0.04 -0.04 2.79 2.61 3jt1A1 ASN 318 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 3jt1A1 ASN 318 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 3jt1A1 ILE 319 H -0.14 0.50 -0.16 -0.55 8.25 7.91 3jt1A1 ILE 319 HA -0.14 0.04 0.26 -0.75 4.18 3.59 3jt1A1 ILE 319 HB -0.07 0.16 0.18 -0.04 1.89 2.12 3jt1A1 ILE 319 HG12 -0.19 -0.10 0.05 -0.04 1.49 1.20 3jt1A1 ILE 319 HG13 -0.43 0.06 0.07 -0.04 1.21 0.87 3jt1A1 ILE 319 HG23 -0.18 -0.03 -0.14 -0.04 0.93 0.54 3jt1A1 ILE 319 HD13 -0.09 0.02 0.00 -0.04 0.88 0.77 3jt1A1 TYR 320 H 0.16 0.63 -0.09 -0.55 8.29 8.44 3jt1A1 TYR 320 HA -0.14 -0.05 0.44 -0.75 4.56 4.05 3jt1A1 TYR 320 HB2 -0.05 0.14 0.16 -0.04 3.06 3.27 3jt1A1 TYR 320 HB3 -0.06 -0.07 0.03 -0.04 2.98 2.84 3jt1A1 TYR 320 HD2 -0.09 0.12 0.02 -0.04 7.15 7.15 3jt1A1 TYR 320 HE2 -0.05 -0.02 -0.13 -0.04 6.85 6.61 3jt1A1 ASP 321 H 0.02 0.33 -0.52 -0.55 8.40 7.68 3jt1A1 ASP 321 HA 0.02 -0.01 0.41 -0.75 4.63 4.29 3jt1A1 ASP 321 HB2 -0.01 0.10 0.14 -0.04 2.71 2.91 3jt1A1 ASP 321 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 3jt1A1 ASP 322 H -0.05 0.63 0.05 -0.55 8.40 8.48 3jt1A1 ASP 322 HA 0.01 0.18 0.65 -0.75 4.63 4.72 3jt1A1 ASP 322 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 3jt1A1 ASP 322 HB3 -0.02 0.03 0.20 -0.04 2.70 2.86 3jt1A1 PRO 323 HA -0.22 0.13 0.49 -0.51 4.44 4.33 3jt1A1 PRO 323 HB2 -0.53 -0.05 -0.09 -0.04 2.28 1.57 3jt1A1 PRO 323 HB3 -0.39 0.04 0.05 -0.04 2.02 1.68 3jt1A1 PRO 323 HG2 -0.73 0.03 -0.04 -0.04 2.03 1.25 3jt1A1 PRO 323 HG3 -0.38 -0.05 0.04 -0.04 2.03 1.60 3jt1A1 PRO 323 HD2 -0.11 0.13 0.07 -0.04 3.68 3.73 3jt1A1 PRO 323 HD3 -0.16 0.34 -0.31 -0.04 3.65 3.48 3jt1A1 TYR 324 H -0.12 0.19 -0.34 -0.55 8.29 7.47 3jt1A1 TYR 324 HA -0.05 0.06 0.23 -0.75 4.56 4.05 3jt1A1 TYR 324 HB2 -0.12 0.02 0.01 -0.04 3.06 2.93 3jt1A1 TYR 324 HB3 -0.15 0.03 -0.02 -0.04 2.98 2.80 3jt1A1 TYR 324 HD2 -0.74 -0.00 -0.03 -0.04 7.15 6.33 3jt1A1 TYR 324 HE2 -0.44 0.09 -0.09 -0.04 6.85 6.38 3jt1A1 THR 325 H 0.02 0.23 -0.26 -0.55 8.28 7.72 3jt1A1 THR 325 HA 0.06 0.07 0.31 -0.75 4.39 4.08 3jt1A1 THR 325 HB -0.01 0.12 0.09 -0.04 4.32 4.48 3jt1A1 THR 325 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 3jt1A1 ALA 326 H -0.05 0.18 -0.21 -0.55 8.40 7.77 3jt1A1 ALA 326 HA -0.01 0.04 0.39 -0.75 4.34 4.01 3jt1A1 ALA 326 HB3 -0.08 0.07 0.06 -0.04 1.41 1.41 3jt1A1 LEU 327 H -0.00 0.44 -0.27 -0.55 8.37 7.99 3jt1A1 LEU 327 HA -0.01 0.06 0.58 -0.75 4.35 4.23 3jt1A1 LEU 327 HB2 0.25 0.08 -0.02 -0.04 1.64 1.91 3jt1A1 LEU 327 HB3 0.09 -0.13 0.07 -0.04 1.64 1.63 3jt1A1 LEU 327 HG -0.10 0.20 -0.06 -0.04 1.64 1.64 3jt1A1 LEU 327 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.58 3jt1A1 LEU 327 HD23 -0.07 -0.02 -0.26 -0.04 0.89 0.50 3jt1A1 LYS 328 H 0.04 0.35 -0.56 -0.55 8.42 7.70 3jt1A1 LYS 328 HA 0.07 0.06 0.10 -0.75 4.32 3.80 3jt1A1 LYS 328 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 3jt1A1 LYS 328 HB3 0.08 0.13 0.16 -0.04 1.79 2.12 3jt1A1 LYS 328 HG2 0.02 0.06 0.05 -0.04 1.46 1.55 3jt1A1 LYS 328 HG3 0.01 -0.05 -0.20 -0.04 1.46 1.18 3jt1A1 LYS 328 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 3jt1A1 LYS 328 HD3 0.03 0.07 0.06 -0.04 1.68 1.80 3jt1A1 LYS 328 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3jt1A1 LYS 328 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3jt1A1 ASP 329 H -0.01 0.13 -0.21 -0.55 8.40 7.76 3jt1A1 ASP 329 HA -0.04 0.18 0.76 -0.75 4.63 4.78 3jt1A1 ASP 329 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.66 3jt1A1 ASP 329 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 3jt1A1 THR 330 H -0.08 0.43 -0.31 -0.55 8.28 7.76 3jt1A1 THR 330 HA -0.04 0.17 0.70 -0.75 4.39 4.47 3jt1A1 THR 330 HB -0.02 0.02 0.16 -0.04 4.32 4.43 3jt1A1 THR 330 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 3jt1A1 PRO 331 HA 0.02 0.13 0.39 -0.51 4.44 4.48 3jt1A1 PRO 331 HB2 0.03 0.03 -0.06 -0.04 2.28 2.25 3jt1A1 PRO 331 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 3jt1A1 PRO 331 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 3jt1A1 PRO 331 HG3 -0.05 0.04 0.04 -0.04 2.03 2.03 3jt1A1 PRO 331 HD2 -0.01 0.23 0.27 -0.04 3.68 4.12 3jt1A1 PRO 331 HD3 -0.03 0.13 0.23 -0.04 3.65 3.94 3jt1A1 LEU 332 H 0.11 0.18 -0.13 -0.55 8.37 7.99 3jt1A1 LEU 332 HA 0.07 0.05 0.40 -0.75 4.35 4.11 3jt1A1 LEU 332 HB2 0.20 0.10 0.15 -0.04 1.64 2.05 3jt1A1 LEU 332 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 3jt1A1 LEU 332 HG 0.19 -0.06 -0.05 -0.04 1.64 1.68 3jt1A1 LEU 332 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 3jt1A1 LEU 332 HD23 0.27 0.02 -0.07 -0.04 0.89 1.07 3jt1A1 ALA 333 H -0.34 0.24 -0.44 -0.55 8.40 7.31 3jt1A1 ALA 333 HA -2.38 -0.02 0.36 -0.75 4.34 1.55 3jt1A1 ALA 333 HB3 -0.56 0.09 0.03 -0.04 1.41 0.92 3jt1A1 GLN 334 H -0.12 0.45 -0.49 -0.55 8.47 7.76 3jt1A1 GLN 334 HA -0.08 0.12 0.67 -0.75 4.36 4.31 3jt1A1 GLN 334 HB2 0.01 0.13 0.11 -0.04 2.15 2.36 3jt1A1 GLN 334 HB3 -0.01 -0.12 0.10 -0.04 2.02 1.95 3jt1A1 GLN 334 HG2 -0.05 0.10 -0.08 -0.04 2.40 2.33 3jt1A1 GLN 334 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 3jt1A1 GLN 334 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 3jt1A1 GLN 334 HE22 -0.02 -0.07 0.03 -0.04 7.69 7.59 3jt1A1 THR 335 H -0.12 0.37 -0.24 -0.55 8.28 7.75 3jt1A1 THR 335 HA -0.09 0.32 0.80 -0.75 4.39 4.66 3jt1A1 THR 335 HB -0.43 0.14 0.26 -0.04 4.32 4.24 3jt1A1 THR 335 HG23 -0.24 -0.00 0.06 -0.04 1.22 1.00 3jt1A1 ALA 336 H -0.13 0.48 0.00 -0.55 8.40 8.21 3jt1A1 ALA 336 HA -0.04 0.03 0.53 -0.75 4.34 4.10 3jt1A1 ALA 336 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 3jt1A1 PHE 337 H -0.18 0.59 0.02 -0.55 8.34 8.21 3jt1A1 PHE 337 HA -0.09 0.03 0.39 -0.75 4.62 4.20 3jt1A1 PHE 337 HB2 -0.38 0.01 0.11 -0.04 3.15 2.85 3jt1A1 PHE 337 HB3 -0.85 0.02 0.07 -0.04 3.06 2.25 3jt1A1 PHE 337 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 3jt1A1 PHE 337 HE2 0.16 0.06 -0.02 -0.04 7.38 7.53 3jt1A1 PHE 337 HZ 0.14 0.09 -0.01 -0.04 7.32 7.50 3jt1A1 PHE 338 H 0.04 0.21 -0.30 -0.55 8.34 7.74 3jt1A1 PHE 338 HA -0.24 0.00 0.43 -0.75 4.62 4.06 3jt1A1 PHE 338 HB2 -0.02 -0.03 -0.01 -0.04 3.15 3.04 3jt1A1 PHE 338 HB3 -0.07 0.22 0.12 -0.04 3.06 3.29 3jt1A1 PHE 338 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.01 3jt1A1 PHE 338 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 3jt1A1 PHE 338 HZ 0.08 0.13 -0.14 -0.04 7.32 7.35 3jt1A1 ASN 339 H 0.11 0.48 -0.10 -0.55 8.53 8.47 3jt1A1 ASN 339 HA -0.01 0.03 0.46 -0.75 4.76 4.48 3jt1A1 ASN 339 HB2 -0.02 0.14 0.20 -0.04 2.88 3.15 3jt1A1 ASN 339 HB3 -0.05 -0.07 -0.01 -0.04 2.79 2.63 3jt1A1 ASN 339 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 3jt1A1 ASN 339 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 3jt1A1 ARG 340 H -0.15 0.44 -0.35 -0.55 8.46 7.85 3jt1A1 ARG 340 HA -0.13 0.02 0.30 -0.75 4.34 3.78 3jt1A1 ARG 340 HB2 -0.14 0.13 0.13 -0.04 1.90 1.97 3jt1A1 ARG 340 HB3 -0.11 -0.05 -0.14 -0.04 1.80 1.46 3jt1A1 ARG 340 HG2 -0.06 -0.05 0.00 -0.04 1.67 1.53 3jt1A1 ARG 340 HG3 -0.05 0.12 0.01 -0.04 1.67 1.71 3jt1A1 ARG 340 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 3jt1A1 ARG 340 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 3jt1A1 CYS 341 H -0.42 0.63 -0.01 -0.55 8.50 8.15 3jt1A1 CYS 341 HA -0.24 -0.03 0.52 -0.75 4.58 4.07 3jt1A1 CYS 341 HB2 -0.44 0.15 0.15 -0.04 2.97 2.78 3jt1A1 CYS 341 HB3 -0.17 -0.05 -0.05 -0.04 2.97 2.65 3jt1A1 GLU 342 H -0.50 0.46 -0.46 -0.55 8.60 7.56 3jt1A1 GLU 342 HA -1.60 0.01 0.40 -0.75 4.29 2.35 3jt1A1 GLU 342 HB2 -0.89 0.05 0.07 -0.04 2.09 1.28 3jt1A1 GLU 342 HB3 -0.41 0.17 0.19 -0.04 1.99 1.90 3jt1A1 GLU 342 HG2 -0.37 0.00 -0.17 -0.04 2.34 1.76 3jt1A1 GLU 342 HG3 -0.74 -0.08 0.00 -0.04 2.34 1.49 3jt1A1 GLU 343 H -0.27 0.47 0.07 -0.55 8.60 8.32 3jt1A1 GLU 343 HA -0.18 0.02 0.54 -0.75 4.29 3.91 3jt1A1 GLU 343 HB2 -0.14 0.08 0.19 -0.04 2.09 2.18 3jt1A1 GLU 343 HB3 -0.11 -0.05 0.02 -0.04 1.99 1.81 3jt1A1 GLU 343 HG2 -0.11 -0.03 0.07 -0.04 2.34 2.23 3jt1A1 GLU 343 HG3 -0.14 0.11 0.12 -0.04 2.34 2.40 3jt1A1 GLU 344 H -0.20 0.44 -0.35 -0.55 8.60 7.94 3jt1A1 GLU 344 HA -0.09 0.05 0.28 -0.75 4.29 3.77 3jt1A1 GLU 344 HB2 -0.11 -0.05 0.07 -0.04 2.09 1.96 3jt1A1 GLU 344 HB3 -0.06 -0.07 0.10 -0.04 1.99 1.91 3jt1A1 GLU 344 HG2 -0.06 -0.07 -0.01 -0.04 2.34 2.15 3jt1A1 GLU 344 HG3 -0.11 0.23 0.10 -0.04 2.34 2.52 3jt1A1 GLY 345 H -0.24 0.33 -0.50 -0.55 8.43 7.49 3jt1A1 GLY 345 HA2 -0.12 0.04 0.32 -0.51 4.01 3.74 3jt1A1 GLY 345 HA3 -0.07 -0.00 0.53 -0.51 4.01 3.96 3jt1A1 LYS 346 H -0.09 0.33 -0.03 -0.55 8.42 8.08 3jt1A1 LYS 346 HA 0.02 -0.01 0.44 -0.75 4.32 4.01 3jt1A1 LYS 346 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 3jt1A1 LYS 346 HB3 0.03 -0.11 0.03 -0.04 1.79 1.70 3jt1A1 LYS 346 HG2 -0.06 0.06 0.00 -0.04 1.46 1.42 3jt1A1 LYS 346 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.35 3jt1A1 LYS 346 HD2 0.05 -0.09 0.02 -0.04 1.69 1.63 3jt1A1 LYS 346 HD3 0.02 0.07 -0.03 -0.04 1.68 1.69 3jt1A1 LYS 346 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 3jt1A1 LYS 346 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3jt1A1 ASN 347 H 0.04 -0.01 0.21 -0.55 8.53 8.22 3jt1A1 ASN 347 HA -0.06 0.33 0.72 -0.75 4.76 4.99 3jt1A1 ASN 347 HB2 -0.04 0.02 0.21 -0.04 2.88 3.03 3jt1A1 ASN 347 HB3 0.04 0.17 0.13 -0.04 2.79 3.09 3jt1A1 ASN 347 HD21 0.25 0.01 0.03 -0.04 7.03 7.28 3jt1A1 ASN 347 HD22 0.15 0.11 0.06 -0.04 7.74 8.02 3jt1A1 ILE 348 H -0.37 0.30 0.18 -0.55 8.25 7.81 3jt1A1 ILE 348 HA -0.31 0.08 0.29 -0.75 4.18 3.49 3jt1A1 ILE 348 HB -0.55 0.12 0.15 -0.04 1.89 1.57 3jt1A1 ILE 348 HG12 -0.51 0.06 0.06 -0.04 1.49 1.05 3jt1A1 ILE 348 HG13 -0.35 -0.03 0.03 -0.04 1.21 0.82 3jt1A1 ILE 348 HG23 -1.00 0.01 0.03 -0.04 0.93 -0.08 3jt1A1 ILE 348 HD13 -0.32 -0.00 0.04 -0.04 0.88 0.56 3jt1A1 PHE 349 H -0.60 0.07 -0.26 -0.55 8.34 6.99 3jt1A1 PHE 349 HA 0.03 0.19 0.36 -0.75 4.62 4.45 3jt1A1 PHE 349 HB2 0.03 -0.03 0.04 -0.04 3.15 3.15 3jt1A1 PHE 349 HB3 0.04 0.25 0.04 -0.04 3.06 3.34 3jt1A1 PHE 349 HD2 0.04 0.05 -0.16 -0.04 7.28 7.17 3jt1A1 PHE 349 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 3jt1A1 PHE 349 HZ 0.13 0.03 -0.08 -0.04 7.32 7.36 3jt1A1 GLU 350 H 0.10 0.14 -0.18 -0.55 8.60 8.11 3jt1A1 GLU 350 HA 0.16 0.08 0.39 -0.75 4.29 4.17 3jt1A1 GLU 350 HB2 0.08 0.03 0.13 -0.04 2.09 2.30 3jt1A1 GLU 350 HB3 0.13 0.02 0.02 -0.04 1.99 2.12 3jt1A1 GLU 350 HG2 0.11 0.04 0.01 -0.04 2.34 2.46 3jt1A1 GLU 350 HG3 0.15 -0.04 -0.00 -0.04 2.34 2.40 3jt1A1 LEU 351 H 0.04 0.56 -0.11 -0.55 8.37 8.30 3jt1A1 LEU 351 HA 0.29 0.00 0.45 -0.75 4.35 4.34 3jt1A1 LEU 351 HB2 -0.09 0.07 0.07 -0.04 1.64 1.65 3jt1A1 LEU 351 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.52 3jt1A1 LEU 351 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 3jt1A1 LEU 351 HD13 -0.44 -0.00 -0.17 -0.04 0.93 0.28 3jt1A1 LEU 351 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3jt1A1 ARG 352 H 0.06 0.62 -0.22 -0.55 8.46 8.36 3jt1A1 ARG 352 HA 0.12 0.02 0.33 -0.75 4.34 4.05 3jt1A1 ARG 352 HB2 0.12 0.16 0.24 -0.04 1.90 2.38 3jt1A1 ARG 352 HB3 0.24 -0.12 -0.01 -0.04 1.80 1.87 3jt1A1 ARG 352 HG2 -0.33 -0.08 0.01 -0.04 1.67 1.23 3jt1A1 ARG 352 HG3 -0.14 0.12 0.08 -0.04 1.67 1.70 3jt1A1 ARG 352 HD2 0.04 0.44 0.07 -0.04 3.22 3.74 3jt1A1 ARG 352 HD3 -0.16 -0.15 -0.08 -0.04 3.22 2.79 3jt1A1 LYS 353 H 0.17 0.75 0.01 -0.55 8.42 8.79 3jt1A1 LYS 353 HA 0.14 -0.03 0.49 -0.75 4.32 4.17 3jt1A1 LYS 353 HB2 0.14 0.05 -0.27 -0.04 1.87 1.76 3jt1A1 LYS 353 HB3 0.15 0.05 0.08 -0.04 1.79 2.02 3jt1A1 LYS 353 HG2 0.09 0.03 -0.07 -0.04 1.46 1.46 3jt1A1 LYS 353 HG3 0.09 -0.04 -0.21 -0.04 1.46 1.26 3jt1A1 LYS 353 HD2 0.08 -0.09 0.07 -0.04 1.69 1.70 3jt1A1 LYS 353 HD3 0.08 -0.08 -0.06 -0.04 1.68 1.58 3jt1A1 LYS 353 HE2 0.05 0.06 0.06 -0.04 2.99 3.11 3jt1A1 LYS 353 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 3jt1A1 GLY 354 H 0.24 0.77 -0.20 -0.55 8.43 8.69 3jt1A1 GLY 354 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 3jt1A1 GLY 354 HA3 0.10 0.10 0.27 -0.51 4.01 3.96 3jt1A1 LEU 355 H 0.14 0.46 -0.25 -0.55 8.37 8.17 3jt1A1 LEU 355 HA -0.18 -0.00 0.47 -0.75 4.35 3.87 3jt1A1 LEU 355 HB2 0.29 0.02 0.09 -0.04 1.64 2.00 3jt1A1 LEU 355 HB3 0.23 0.20 0.21 -0.04 1.64 2.24 3jt1A1 LEU 355 HG 0.31 -0.02 -0.21 -0.04 1.64 1.67 3jt1A1 LEU 355 HD13 0.20 -0.02 -0.01 -0.04 0.93 1.06 3jt1A1 LEU 355 HD23 0.13 -0.00 -0.16 -0.04 0.89 0.82 3jt1A1 GLN 356 H 0.18 0.64 -0.04 -0.55 8.47 8.71 3jt1A1 GLN 356 HA 0.18 -0.02 0.31 -0.75 4.36 4.09 3jt1A1 GLN 356 HB2 0.10 0.14 0.17 -0.04 2.15 2.51 3jt1A1 GLN 356 HB3 0.05 -0.04 -0.10 -0.04 2.02 1.88 3jt1A1 GLN 356 HG2 0.17 -0.06 0.02 -0.04 2.40 2.48 3jt1A1 GLN 356 HG3 0.26 0.22 0.05 -0.04 2.39 2.88 3jt1A1 GLN 356 HE21 0.11 -0.10 -0.05 -0.04 6.97 6.88 3jt1A1 GLN 356 HE22 0.22 0.04 -0.14 -0.04 7.69 7.77 3jt1A1 ASP 357 H -0.00 0.63 -0.18 -0.55 8.40 8.31 3jt1A1 ASP 357 HA -0.03 -0.00 0.45 -0.75 4.63 4.29 3jt1A1 ASP 357 HB2 -0.06 0.11 0.11 -0.04 2.71 2.83 3jt1A1 ASP 357 HB3 -0.03 -0.08 0.00 -0.04 2.70 2.55 3jt1A1 ALA 358 H -0.25 0.56 -0.23 -0.55 8.40 7.93 3jt1A1 ALA 358 HA -0.25 -0.03 0.38 -0.75 4.34 3.68 3jt1A1 ALA 358 HB3 -0.95 0.03 0.09 -0.04 1.41 0.54 3jt1A1 PHE 359 H 0.08 0.48 -0.17 -0.55 8.34 8.18 3jt1A1 PHE 359 HA -0.10 0.04 0.52 -0.75 4.62 4.33 3jt1A1 PHE 359 HB2 -0.24 0.10 0.09 -0.04 3.15 3.05 3jt1A1 PHE 359 HB3 -0.22 -0.04 0.11 -0.04 3.06 2.87 3jt1A1 PHE 359 HD2 -0.06 0.10 -0.00 -0.04 7.28 7.27 3jt1A1 PHE 359 HE2 0.08 0.08 -0.35 -0.04 7.38 7.15 3jt1A1 PHE 359 HZ 0.48 0.03 -0.11 -0.04 7.32 7.67 3jt1A1 ARG 360 H -0.04 0.35 -0.37 -0.55 8.46 7.84 3jt1A1 ARG 360 HA -0.03 0.12 0.90 -0.75 4.34 4.58 3jt1A1 ARG 360 HB2 -0.03 0.15 0.13 -0.04 1.90 2.11 3jt1A1 ARG 360 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 3jt1A1 ARG 360 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 3jt1A1 ARG 360 HG3 -0.06 0.01 -0.00 -0.04 1.67 1.58 3jt1A1 ARG 360 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 3jt1A1 ARG 360 HD3 -0.04 0.09 -0.09 -0.04 3.22 3.14 3jt1A1 SER 361 H -0.08 0.40 -0.16 -0.55 8.46 8.08 3jt1A1 SER 361 HA -0.02 0.06 0.29 -0.75 4.49 4.06 3jt1A1 SER 361 HB2 -0.03 -0.09 0.10 -0.04 3.95 3.90 3jt1A1 SER 361 HB3 -0.07 0.19 0.16 -0.04 3.93 4.17 3jt1A1 ASP 362 H -0.03 0.19 -0.54 -0.55 8.40 7.47 3jt1A1 ASP 362 HA 0.01 0.01 0.22 -0.75 4.63 4.12 3jt1A1 ASP 362 HB2 0.00 0.10 -0.16 -0.04 2.71 2.62 3jt1A1 ASP 362 HB3 0.01 0.12 0.01 -0.04 2.70 2.80 3jt1A1 SER 363 H -0.02 0.18 -0.37 -0.55 8.46 7.70 3jt1A1 SER 363 HA 0.03 0.15 0.96 -0.75 4.49 4.87 3jt1A1 SER 363 HB2 0.01 0.20 -0.02 -0.04 3.95 4.10 3jt1A1 SER 363 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 3jt1A1 LEU 364 H 0.05 0.23 0.10 -0.55 8.37 8.19 3jt1A1 LEU 364 HA 0.14 0.15 0.57 -0.75 4.35 4.45 3jt1A1 LEU 364 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 3jt1A1 LEU 364 HB3 0.09 0.07 -0.05 -0.04 1.64 1.71 3jt1A1 LEU 364 HG 0.07 -0.00 0.01 -0.04 1.64 1.67 3jt1A1 LEU 364 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 3jt1A1 LEU 364 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 3jt1A1 LEU 365 H 0.04 0.08 -0.11 -0.55 8.37 7.83 3jt1A1 LEU 365 HA 0.02 0.14 0.48 -0.75 4.35 4.23 3jt1A1 LEU 365 HB2 0.02 -0.08 0.06 -0.04 1.64 1.60 3jt1A1 LEU 365 HB3 0.02 0.10 -0.11 -0.04 1.64 1.61 3jt1A1 LEU 365 HG 0.01 -0.11 -0.20 -0.04 1.64 1.29 3jt1A1 LEU 365 HD13 0.02 0.03 -0.08 -0.04 0.93 0.85 3jt1A1 LEU 365 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 3jt1A1 GLU 366 H 0.04 0.04 -0.27 -0.55 8.60 7.86 3jt1A1 GLU 366 HA 0.06 0.08 0.45 -0.75 4.29 4.13 3jt1A1 GLU 366 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 3jt1A1 GLU 366 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 3jt1A1 GLU 366 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 3jt1A1 GLU 366 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.21 3jt1A1 LEU 367 H 0.06 0.48 -0.09 -0.55 8.37 8.28 3jt1A1 LEU 367 HA 0.01 0.06 0.49 -0.75 4.35 4.15 3jt1A1 LEU 367 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 3jt1A1 LEU 367 HB3 0.29 0.09 0.07 -0.04 1.64 2.04 3jt1A1 LEU 367 HG 0.15 -0.04 -0.05 -0.04 1.64 1.66 3jt1A1 LEU 367 HD13 -0.52 0.00 -0.05 -0.04 0.93 0.32 3jt1A1 LEU 367 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.04 3jt1A1 TYR 368 H 0.24 0.41 -0.36 -0.55 8.29 8.04 3jt1A1 TYR 368 HA 0.08 0.01 0.36 -0.75 4.56 4.25 3jt1A1 TYR 368 HB2 -0.36 0.05 0.09 -0.04 3.06 2.80 3jt1A1 TYR 368 HB3 -0.14 0.14 0.11 -0.04 2.98 3.06 3jt1A1 TYR 368 HD2 -1.26 0.04 -0.20 -0.04 7.15 5.69 3jt1A1 TYR 368 HE2 -0.31 0.01 -0.09 -0.04 6.85 6.42 3jt1A1 VAL 369 H 0.17 0.42 -0.14 -0.55 8.24 8.14 3jt1A1 VAL 369 HA 0.09 0.01 0.34 -0.75 4.13 3.81 3jt1A1 VAL 369 HB 0.11 0.07 0.14 -0.04 2.12 2.39 3jt1A1 VAL 369 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 3jt1A1 VAL 369 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 3jt1A1 PHE 370 H 0.22 0.47 -0.28 -0.55 8.34 8.19 3jt1A1 PHE 370 HA 0.06 -0.02 0.26 -0.75 4.62 4.16 3jt1A1 PHE 370 HB2 -0.08 0.04 0.10 -0.04 3.15 3.17 3jt1A1 PHE 370 HB3 -0.05 0.13 0.20 -0.04 3.06 3.30 3jt1A1 PHE 370 HD2 -0.24 0.02 -0.07 -0.04 7.28 6.95 3jt1A1 PHE 370 HE2 -0.80 0.00 -0.15 -0.04 7.38 6.40 3jt1A1 PHE 370 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.15 3jt1A1 LEU 371 H 0.17 0.70 0.03 -0.55 8.37 8.72 3jt1A1 LEU 371 HA -0.14 -0.00 0.50 -0.75 4.35 3.96 3jt1A1 LEU 371 HB2 0.18 0.06 0.11 -0.04 1.64 1.94 3jt1A1 LEU 371 HB3 0.10 -0.10 -0.10 -0.04 1.64 1.50 3jt1A1 LEU 371 HG 0.31 0.10 0.05 -0.04 1.64 2.06 3jt1A1 LEU 371 HD13 0.21 -0.00 -0.14 -0.04 0.93 0.95 3jt1A1 LEU 371 HD23 0.28 -0.01 -0.06 -0.04 0.89 1.05 3jt1A1 GLY 372 H -0.19 0.63 -0.15 -0.55 8.43 8.17 3jt1A1 GLY 372 HA2 -0.29 0.13 0.38 -0.51 4.01 3.72 3jt1A1 GLY 372 HA3 -0.13 0.07 0.76 -0.51 4.01 4.19 3jt1A1 PRO 373 HA -0.11 0.06 0.26 -0.51 4.44 4.14 3jt1A1 PRO 373 HB2 0.02 0.05 0.02 -0.04 2.28 2.32 3jt1A1 PRO 373 HB3 0.05 0.06 0.07 -0.04 2.02 2.15 3jt1A1 PRO 373 HG2 -0.03 0.04 0.13 -0.04 2.03 2.12 3jt1A1 PRO 373 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 3jt1A1 PRO 373 HD2 -0.12 0.16 0.25 -0.04 3.68 3.93 3jt1A1 PRO 373 HD3 -0.22 0.17 0.16 -0.04 3.65 3.73 3jt1A1 ALA 374 H -0.02 0.18 -0.06 -0.55 8.40 7.96 3jt1A1 ALA 374 HA 0.04 0.03 0.32 -0.75 4.34 3.98 3jt1A1 ALA 374 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 3jt1A1 LYS 375 H 0.01 0.24 -0.17 -0.55 8.42 7.94 3jt1A1 LYS 375 HA 0.03 0.07 0.63 -0.75 4.32 4.29 3jt1A1 LYS 375 HB2 0.02 0.15 -0.02 -0.04 1.87 1.98 3jt1A1 LYS 375 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 3jt1A1 LYS 375 HG2 0.21 0.02 -0.05 -0.04 1.46 1.60 3jt1A1 LYS 375 HG3 0.09 -0.07 0.00 -0.04 1.46 1.45 3jt1A1 LYS 375 HD2 0.04 -0.06 0.04 -0.04 1.69 1.67 3jt1A1 LYS 375 HD3 0.07 0.05 -0.03 -0.04 1.68 1.73 3jt1A1 LYS 375 HE2 0.36 0.04 -0.03 -0.04 2.99 3.32 3jt1A1 LYS 375 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.96 3jt1A1 PHE 376 H 0.14 0.77 -0.18 -0.55 8.34 8.52 3jt1A1 PHE 376 HA 0.07 0.02 0.54 -0.75 4.62 4.50 3jt1A1 PHE 376 HB2 -0.15 0.08 -0.01 -0.04 3.15 3.03 3jt1A1 PHE 376 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.02 3jt1A1 PHE 376 HD2 0.23 0.02 -0.22 -0.04 7.28 7.28 3jt1A1 PHE 376 HE2 0.18 -0.01 -0.10 -0.04 7.38 7.41 3jt1A1 PHE 376 HZ -0.14 -0.04 -0.09 -0.04 7.32 7.00 3jt1A1 LYS 377 H 0.18 0.56 -0.24 -0.55 8.42 8.37 3jt1A1 LYS 377 HA 0.21 -0.06 0.28 -0.75 4.32 4.00 3jt1A1 LYS 377 HB2 0.15 -0.05 0.04 -0.04 1.87 1.96 3jt1A1 LYS 377 HB3 0.09 0.20 0.16 -0.04 1.79 2.20 3jt1A1 LYS 377 HG2 0.07 0.05 -0.33 -0.04 1.46 1.22 3jt1A1 LYS 377 HG3 0.11 -0.04 -0.17 -0.04 1.46 1.31 3jt1A1 LYS 377 HD2 0.08 -0.10 -0.13 -0.04 1.69 1.50 3jt1A1 LYS 377 HD3 0.06 0.02 -0.06 -0.04 1.68 1.66 3jt1A1 LYS 377 HE2 0.05 0.05 -0.09 -0.04 2.99 2.95 3jt1A1 LYS 377 HE3 0.06 0.03 -0.18 -0.04 2.99 2.85 3jt1A1 GLU 378 H 0.03 0.36 -0.16 -0.55 8.60 8.28 3jt1A1 GLU 378 HA 0.01 0.06 0.41 -0.75 4.29 4.02 3jt1A1 GLU 378 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 3jt1A1 GLU 378 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 3jt1A1 GLU 378 HG2 -0.01 0.03 -0.26 -0.04 2.34 2.06 3jt1A1 GLU 378 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3jt1A1 VAL 379 H -0.16 0.51 -0.12 -0.55 8.24 7.92 3jt1A1 VAL 379 HA -0.31 0.04 0.37 -0.75 4.13 3.47 3jt1A1 VAL 379 HB -0.55 0.06 0.12 -0.04 2.12 1.71 3jt1A1 VAL 379 HG13 -0.95 -0.01 -0.17 -0.04 0.97 -0.21 3jt1A1 VAL 379 HG23 -0.53 -0.00 0.05 -0.04 0.95 0.42 3jt1A1 PHE 380 H -0.16 0.41 -0.34 -0.55 8.34 7.70 3jt1A1 PHE 380 HA -0.01 0.18 0.88 -0.75 4.62 4.92 3jt1A1 PHE 380 HB2 -0.25 0.05 0.01 -0.04 3.15 2.92 3jt1A1 PHE 380 HB3 -0.08 -0.05 0.12 -0.04 3.06 3.01 3jt1A1 PHE 380 HD2 -0.75 0.08 -0.01 -0.04 7.28 6.56 3jt1A1 PHE 380 HE2 -0.28 0.02 -0.02 -0.04 7.38 7.06 3jt1A1 PHE 380 HZ -0.02 -0.05 -0.11 -0.04 7.32 7.09 3jt1A1 LYS 381 H 0.02 0.32 -0.42 -0.55 8.42 7.78 3jt1A1 LYS 381 HA 0.05 0.06 0.33 -0.75 4.32 4.01 3jt1A1 LYS 381 HB2 0.10 0.04 -0.26 -0.04 1.87 1.70 3jt1A1 LYS 381 HB3 0.06 -0.07 0.15 -0.04 1.79 1.89 3jt1A1 LYS 381 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 3jt1A1 LYS 381 HG3 0.04 0.07 -0.17 -0.04 1.46 1.36 3jt1A1 LYS 381 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 3jt1A1 LYS 381 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 3jt1A1 LYS 381 HE2 0.04 0.06 -0.00 -0.04 2.99 3.05 3jt1A1 LYS 381 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92 3jt1A1 LEU 382 H 0.12 0.30 -0.11 -0.55 8.37 8.13 3jt1A1 LEU 382 HA 0.10 0.11 0.25 -0.75 4.35 4.06 3jt1A1 LEU 382 HB2 0.17 -0.06 0.01 -0.04 1.64 1.72 3jt1A1 LEU 382 HB3 0.15 -0.12 0.03 -0.04 1.64 1.65 3jt1A1 LEU 382 HG 0.21 0.05 -0.16 -0.04 1.64 1.70 3jt1A1 LEU 382 HD13 0.39 -0.03 -0.17 -0.04 0.93 1.07 3jt1A1 LEU 382 HD23 0.11 0.02 -0.12 -0.04 0.89 0.87 3jt1A1 LYS 383 H 0.08 0.11 0.19 -0.55 8.42 8.24 3jt1A1 LYS 383 HA 0.06 0.26 0.80 -0.75 4.32 4.68 3jt1A1 LYS 383 HB2 0.05 -0.14 0.10 -0.04 1.87 1.85 3jt1A1 LYS 383 HB3 0.05 -0.08 0.20 -0.04 1.79 1.92 3jt1A1 LYS 383 HG2 0.05 0.12 0.06 -0.04 1.46 1.64 3jt1A1 LYS 383 HG3 0.05 0.10 0.12 -0.04 1.46 1.69 3jt1A1 LYS 383 HD2 0.03 0.08 0.06 -0.04 1.69 1.81 3jt1A1 LYS 383 HD3 0.03 -0.10 0.06 -0.04 1.68 1.63 3jt1A1 LYS 383 HE2 0.03 0.08 0.04 -0.04 2.99 3.09 3jt1A1 LYS 383 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 3jt1A1 GLU 384 H 0.05 0.21 0.16 -0.55 8.60 8.48 3jt1A1 GLU 384 HA 0.07 0.14 0.27 -0.75 4.29 4.01 3jt1A1 GLU 384 HB2 0.04 0.08 0.12 -0.04 2.09 2.30 3jt1A1 GLU 384 HB3 0.04 -0.03 0.13 -0.04 1.99 2.10 3jt1A1 GLU 384 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 3jt1A1 GLU 384 HG3 0.05 -0.03 -0.20 -0.04 2.34 2.12 3jt1A1 THR 385 H 0.06 0.11 -0.11 -0.55 8.28 7.79 3jt1A1 THR 385 HA 0.08 0.09 0.31 -0.75 4.39 4.12 3jt1A1 THR 385 HB 0.06 0.05 0.03 -0.04 4.32 4.43 3jt1A1 THR 385 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 3jt1A1 GLN 386 H 0.08 0.11 -0.48 -0.55 8.47 7.64 3jt1A1 GLN 386 HA 0.11 0.11 0.54 -0.75 4.36 4.37 3jt1A1 GLN 386 HB2 0.11 0.08 0.11 -0.04 2.15 2.41 3jt1A1 GLN 386 HB3 0.12 0.07 -0.03 -0.04 2.02 2.13 3jt1A1 GLN 386 HG2 0.05 0.06 -0.00 -0.04 2.40 2.47 3jt1A1 GLN 386 HG3 0.06 -0.16 0.00 -0.04 2.39 2.25 3jt1A1 GLN 386 HE21 0.04 0.33 0.15 -0.04 6.97 7.45 3jt1A1 GLN 386 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 3jt1A1 ILE 387 H 0.13 0.49 -0.06 -0.55 8.25 8.26 3jt1A1 ILE 387 HA 0.19 0.07 0.59 -0.75 4.18 4.27 3jt1A1 ILE 387 HB 0.19 0.05 0.03 -0.04 1.89 2.11 3jt1A1 ILE 387 HG12 0.15 0.08 -0.08 -0.04 1.49 1.60 3jt1A1 ILE 387 HG13 0.15 -0.08 -0.12 -0.04 1.21 1.11 3jt1A1 ILE 387 HG23 0.10 0.03 -0.03 -0.04 0.93 0.99 3jt1A1 ILE 387 HD13 0.35 -0.01 -0.03 -0.04 0.88 1.14 3jt1A1 LYS 388 H 0.10 0.65 -0.13 -0.55 8.42 8.49 3jt1A1 LYS 388 HA 0.05 -0.00 0.40 -0.75 4.32 4.01 3jt1A1 LYS 388 HB2 0.06 0.03 0.08 -0.04 1.87 1.99 3jt1A1 LYS 388 HB3 0.09 0.04 0.12 -0.04 1.79 2.01 3jt1A1 LYS 388 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 3jt1A1 LYS 388 HG3 0.06 0.01 -0.23 -0.04 1.46 1.26 3jt1A1 LYS 388 HD2 0.00 -0.06 0.08 -0.04 1.69 1.67 3jt1A1 LYS 388 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 3jt1A1 LYS 388 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3jt1A1 LYS 388 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 3jt1A1 TYR 389 H 0.22 0.43 -0.28 -0.55 8.29 8.11 3jt1A1 TYR 389 HA 0.11 0.02 0.40 -0.75 4.56 4.33 3jt1A1 TYR 389 HB2 0.08 0.03 0.12 -0.04 3.06 3.25 3jt1A1 TYR 389 HB3 0.08 0.11 0.12 -0.04 2.98 3.25 3jt1A1 TYR 389 HD2 0.04 0.02 -0.21 -0.04 7.15 6.95 3jt1A1 TYR 389 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 3jt1A1 ILE 390 H 0.17 0.50 -0.19 -0.55 8.25 8.19 3jt1A1 ILE 390 HA -0.13 0.02 0.46 -0.75 4.18 3.77 3jt1A1 ILE 390 HB 0.07 0.07 0.17 -0.04 1.89 2.15 3jt1A1 ILE 390 HG12 0.07 -0.07 -0.02 -0.04 1.49 1.44 3jt1A1 ILE 390 HG13 0.17 0.04 0.02 -0.04 1.21 1.40 3jt1A1 ILE 390 HG23 -0.33 -0.02 -0.13 -0.04 0.93 0.40 3jt1A1 ILE 390 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.88 3jt1A1 ASP 391 H -0.01 0.56 -0.24 -0.55 8.40 8.16 3jt1A1 ASP 391 HA -0.09 -0.01 0.20 -0.75 4.63 3.97 3jt1A1 ASP 391 HB2 0.08 0.06 0.10 -0.04 2.71 2.90 3jt1A1 ASP 391 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 3jt1A1 ASP 392 H -0.15 0.52 -0.08 -0.55 8.40 8.13 3jt1A1 ASP 392 HA -0.23 0.02 0.45 -0.75 4.63 4.11 3jt1A1 ASP 392 HB2 -0.29 0.12 0.09 -0.04 2.71 2.58 3jt1A1 ASP 392 HB3 -0.50 -0.06 -0.01 -0.04 2.70 2.10 3jt1A1 HIS 393 H -0.39 0.39 -0.50 -0.55 8.41 7.36 3jt1A1 HIS 393 HA -0.35 0.11 0.71 -0.75 4.63 4.34 3jt1A1 HIS 393 HB2 -0.69 0.20 0.06 -0.04 3.26 2.79 3jt1A1 HIS 393 HB3 -0.41 -0.10 0.09 -0.04 3.20 2.73 3jt1A1 HIS 393 HD2 -1.16 0.18 0.03 -0.04 6.97 5.97 3jt1A1 HIS 393 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.53 3jt1A1 ILE 394 H -0.44 0.35 -0.19 -0.55 8.25 7.41 3jt1A1 ILE 394 HA -0.96 0.00 0.21 -0.75 4.18 2.68 3jt1A1 ILE 394 HB -0.56 0.12 0.09 -0.04 1.89 1.50 3jt1A1 ILE 394 HG12 -0.50 -0.01 -0.05 -0.04 1.49 0.89 3jt1A1 ILE 394 HG13 -0.29 -0.02 -0.06 -0.04 1.21 0.80 3jt1A1 ILE 394 HG23 -0.17 0.06 0.01 -0.04 0.93 0.79 3jt1A1 ILE 394 HD13 -0.73 -0.02 -0.02 -0.04 0.88 0.07 3jt1A1 SER 395 H -0.24 0.17 -0.22 -0.55 8.46 7.62 3jt1A1 SER 395 HA -0.10 0.08 0.38 -0.75 4.49 4.09 3jt1A1 SER 395 HB2 -0.07 -0.00 0.09 -0.04 3.95 3.93 3jt1A1 SER 395 HB3 -0.10 0.00 0.07 -0.04 3.93 3.86 3jt1A1 GLU 396 H -0.16 0.34 -0.43 -0.55 8.60 7.80 3jt1A1 GLU 396 HA 0.02 0.11 0.72 -0.75 4.29 4.39 3jt1A1 GLU 396 HB2 0.10 0.14 0.03 -0.04 2.09 2.33 3jt1A1 GLU 396 HB3 0.11 -0.08 0.11 -0.04 1.99 2.08 3jt1A1 GLU 396 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3jt1A1 GLU 396 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.09 3jt1A1 PHE 397 H 0.04 0.51 -0.12 -0.55 8.34 8.21 3jt1A1 PHE 397 HA -0.05 -0.01 0.47 -0.75 4.62 4.28 3jt1A1 PHE 397 HB2 -0.15 0.18 0.17 -0.04 3.15 3.31 3jt1A1 PHE 397 HB3 -0.12 0.01 -0.03 -0.04 3.06 2.89 3jt1A1 PHE 397 HD2 -0.16 -0.06 -0.22 -0.04 7.28 6.80 3jt1A1 PHE 397 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.99 3jt1A1 PHE 397 HZ -0.63 0.01 -0.11 -0.04 7.32 6.54 3jt1A1 ASN 398 H 0.02 0.05 0.22 -0.55 8.53 8.27 3jt1A1 ASN 398 HA 0.03 0.28 0.81 -0.75 4.76 5.12 3jt1A1 ASN 398 HB2 0.01 -0.11 0.23 -0.04 2.88 2.96 3jt1A1 ASN 398 HB3 0.01 0.17 0.14 -0.04 2.79 3.07 3jt1A1 ASN 398 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 3jt1A1 ASN 398 HD22 -0.00 0.14 0.06 -0.04 7.74 7.90 3jt1A1 GLU 399 H 0.01 0.22 0.16 -0.55 8.60 8.44 3jt1A1 GLU 399 HA -0.01 0.07 0.31 -0.75 4.29 3.91 3jt1A1 GLU 399 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3jt1A1 GLU 399 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 3jt1A1 GLU 399 HG2 0.02 0.11 0.03 -0.04 2.34 2.47 3jt1A1 GLU 399 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 3jt1A1 HIS 400 H 0.05 0.11 -0.03 -0.55 8.41 7.99 3jt1A1 HIS 400 HA -0.16 0.10 0.52 -0.75 4.63 4.33 3jt1A1 HIS 400 HB2 -0.13 0.01 0.11 -0.04 3.26 3.22 3jt1A1 HIS 400 HB3 -0.16 0.02 0.04 -0.04 3.20 3.06 3jt1A1 HIS 400 HD2 -0.33 -0.01 0.02 -0.04 6.97 6.61 3jt1A1 HIS 400 HE1 -0.54 0.06 -0.03 -0.04 7.75 7.19 3jt1A1 ASP 401 H -0.12 0.06 -0.22 -0.55 8.40 7.57 3jt1A1 ASP 401 HA -0.31 0.08 0.36 -0.75 4.63 4.01 3jt1A1 ASP 401 HB2 -0.39 0.04 0.18 -0.04 2.71 2.50 3jt1A1 ASP 401 HB3 -0.93 0.10 0.03 -0.04 2.70 1.86 3jt1A1 LEU 402 H -0.22 0.29 -0.31 -0.55 8.37 7.58 3jt1A1 LEU 402 HA -0.16 0.10 0.30 -0.75 4.35 3.83 3jt1A1 LEU 402 HB2 0.02 0.05 0.00 -0.04 1.64 1.67 3jt1A1 LEU 402 HB3 -0.06 0.03 0.03 -0.04 1.64 1.60 3jt1A1 LEU 402 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 3jt1A1 LEU 402 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 3jt1A1 LEU 402 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.52 3jt1A1 LEU 403 H -0.18 0.34 -0.12 -0.55 8.37 7.87 3jt1A1 LEU 403 HA -0.20 0.04 0.48 -0.75 4.35 3.92 3jt1A1 LEU 403 HB2 -0.11 -0.00 0.17 -0.04 1.64 1.66 3jt1A1 LEU 403 HB3 -0.32 0.13 0.22 -0.04 1.64 1.63 3jt1A1 LEU 403 HG -0.15 0.02 -0.13 -0.04 1.64 1.34 3jt1A1 LEU 403 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 3jt1A1 LEU 403 HD23 0.03 -0.00 0.04 -0.04 0.89 0.92 3jt1A1 LEU 404 H -0.33 0.50 -0.28 -0.55 8.37 7.71 3jt1A1 LEU 404 HA -0.25 0.01 0.36 -0.75 4.35 3.72 3jt1A1 LEU 404 HB2 -0.32 0.14 0.11 -0.04 1.64 1.53 3jt1A1 LEU 404 HB3 -0.29 -0.02 -0.02 -0.04 1.64 1.27 3jt1A1 LEU 404 HG -0.89 0.11 -0.05 -0.04 1.64 0.77 3jt1A1 LEU 404 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 3jt1A1 LEU 404 HD23 -0.45 -0.01 -0.04 -0.04 0.89 0.35 3jt1A1 HIS 405 H -0.05 0.38 -0.20 -0.55 8.41 7.99 3jt1A1 HIS 405 HA -0.10 0.06 0.63 -0.75 4.63 4.47 3jt1A1 HIS 405 HB2 -0.05 0.09 0.13 -0.04 3.26 3.39 3jt1A1 HIS 405 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.14 3jt1A1 HIS 405 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3jt1A1 HIS 405 HE1 -0.05 -0.04 -0.06 -0.04 7.75 7.56 3jt1A1 LEU 406 H -0.13 0.37 -0.20 -0.55 8.37 7.86 3jt1A1 LEU 406 HA -0.12 0.05 0.33 -0.75 4.35 3.85 3jt1A1 LEU 406 HB2 -0.60 0.05 0.14 -0.04 1.64 1.19 3jt1A1 LEU 406 HB3 -1.12 -0.00 -0.00 -0.04 1.64 0.47 3jt1A1 LEU 406 HG -0.27 0.14 0.02 -0.04 1.64 1.48 3jt1A1 LEU 406 HD13 -0.96 -0.03 -0.05 -0.04 0.93 -0.15 3jt1A1 LEU 406 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.51 3jt1A1 ILE 407 H -0.08 0.30 -0.32 -0.55 8.25 7.60 3jt1A1 ILE 407 HA 0.14 0.03 0.20 -0.75 4.18 3.80 3jt1A1 ILE 407 HB -0.02 0.04 0.15 -0.04 1.89 2.02 3jt1A1 ILE 407 HG12 0.19 -0.02 -0.03 -0.04 1.49 1.59 3jt1A1 ILE 407 HG13 0.12 0.03 0.04 -0.04 1.21 1.36 3jt1A1 ILE 407 HG23 0.06 0.00 -0.15 -0.04 0.93 0.79 3jt1A1 ILE 407 HD13 0.09 -0.04 -0.09 -0.04 0.88 0.80 3jt1A1 SER 408 H -0.07 0.38 -0.05 -0.55 8.46 8.17 3jt1A1 SER 408 HA -0.03 0.01 0.42 -0.75 4.49 4.14 3jt1A1 SER 408 HB2 -0.13 -0.05 0.11 -0.04 3.95 3.84 3jt1A1 SER 408 HB3 -0.14 0.11 0.10 -0.04 3.93 3.96 3jt1A1 ASP 409 H -0.00 0.25 -0.68 -0.55 8.40 7.41 3jt1A1 ASP 409 HA 0.02 0.01 0.38 -0.75 4.63 4.28 3jt1A1 ASP 409 HB2 0.03 0.16 0.08 -0.04 2.71 2.94 3jt1A1 ASP 409 HB3 0.06 -0.12 0.01 -0.04 2.70 2.61 3jt1A1 ASN 410 H 0.07 0.32 -0.17 -0.55 8.53 8.19 3jt1A1 ASN 410 HA 0.07 0.16 0.98 -0.75 4.76 5.22 3jt1A1 ASN 410 HB2 0.16 0.05 0.05 -0.04 2.88 3.10 3jt1A1 ASN 410 HB3 0.15 -0.15 0.08 -0.04 2.79 2.82 3jt1A1 ASN 410 HD21 0.10 0.01 -0.23 -0.04 7.03 6.87 3jt1A1 ASN 410 HD22 0.08 -0.10 -0.78 -0.04 7.74 6.90 3jt1A1 PRO 411 HA 0.05 -0.32 -0.07 -0.51 4.44 3.60 3jt1A1 PRO 411 HB2 0.06 0.06 0.06 -0.04 2.28 2.41 3jt1A1 PRO 411 HB3 0.01 0.13 -0.12 -0.04 2.02 1.99 3jt1A1 PRO 411 HG2 0.19 -0.01 -0.03 -0.04 2.03 2.14 3jt1A1 PRO 411 HG3 0.12 -0.06 -0.07 -0.04 2.03 1.98 3jt1A1 PRO 411 HD2 0.15 0.26 0.10 -0.04 3.68 4.15 3jt1A1 PRO 411 HD3 0.21 0.17 0.18 -0.04 3.65 4.17 3jt1A1 SER 412 H 0.02 0.03 0.11 -0.55 8.46 8.07 3jt1A1 SER 412 HA 0.02 0.08 0.24 -0.75 4.49 4.06 3jt1A1 SER 412 HB2 0.03 0.09 0.03 -0.04 3.95 4.06 3jt1A1 SER 412 HB3 0.05 0.10 -0.23 -0.04 3.93 3.81 3jt1A1 GLU 413 H 0.04 0.15 0.04 -0.55 8.60 8.29 3jt1A1 GLU 413 HA 0.03 0.02 0.36 -0.75 4.29 3.95 3jt1A1 GLU 413 HB2 0.12 -0.04 -0.01 -0.04 2.09 2.11 3jt1A1 GLU 413 HB3 0.07 0.02 -0.14 -0.04 1.99 1.90 3jt1A1 GLU 413 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 3jt1A1 GLU 413 HG3 0.11 0.02 0.01 -0.04 2.34 2.44 3jt1A1 ILE 414 H -0.06 0.10 -0.03 -0.55 8.25 7.71 3jt1A1 ILE 414 HA -0.06 0.09 0.11 -0.75 4.18 3.56 3jt1A1 ILE 414 HB -0.18 -0.05 0.13 -0.04 1.89 1.75 3jt1A1 ILE 414 HG12 -0.51 0.02 -0.26 -0.04 1.49 0.70 3jt1A1 ILE 414 HG13 -0.39 -0.09 -0.48 -0.04 1.21 0.20 3jt1A1 ILE 414 HG23 -0.08 0.10 0.19 -0.04 0.93 1.10 3jt1A1 ILE 414 HD13 -1.18 0.00 0.01 -0.04 0.88 -0.33 3jt1A1 LEU 419 HA -0.02 -0.01 0.16 -0.75 4.35 3.73 3jt1A1 LEU 419 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 3jt1A1 LEU 419 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 3jt1A1 LEU 419 HG -0.01 -0.00 0.06 -0.04 1.64 1.65 3jt1A1 LEU 419 HD13 0.00 0.01 0.10 -0.04 0.93 1.00 3jt1A1 LEU 419 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3jt1A1 ASP 420 H -0.02 0.25 0.13 -0.55 8.40 8.21 3jt1A1 ASP 420 HA -0.23 0.17 0.76 -0.75 4.63 4.58 3jt1A1 ASP 420 HB2 -0.07 0.13 0.09 -0.04 2.71 2.81 3jt1A1 ASP 420 HB3 -0.03 0.03 0.14 -0.04 2.70 2.80 3jt1A1 PHE 421 H -0.31 0.22 0.10 -0.55 8.34 7.79 3jt1A1 PHE 421 HA 0.06 0.13 0.29 -0.75 4.62 4.35 3jt1A1 PHE 421 HB2 0.08 -0.02 0.09 -0.04 3.15 3.26 3jt1A1 PHE 421 HB3 0.15 0.01 0.02 -0.04 3.06 3.19 3jt1A1 PHE 421 HD2 0.06 -0.00 -0.03 -0.04 7.28 7.27 3jt1A1 PHE 421 HE2 0.04 0.04 -0.02 -0.04 7.38 7.40 3jt1A1 PHE 421 HZ 0.10 0.04 -0.01 -0.04 7.32 7.40 3jt1A1 GLY 422 H 0.13 0.11 -0.04 -0.55 8.43 8.09 3jt1A1 GLY 422 HA2 0.11 0.08 0.48 -0.51 4.01 4.18 3jt1A1 GLY 422 HA3 0.07 0.08 0.31 -0.51 4.01 3.96 3jt1A1 ARG 423 H 0.05 0.11 -0.20 -0.55 8.46 7.86 3jt1A1 ARG 423 HA 0.03 0.09 0.54 -0.75 4.34 4.25 3jt1A1 ARG 423 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 3jt1A1 ARG 423 HB3 0.01 0.07 -0.07 -0.04 1.80 1.77 3jt1A1 ARG 423 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 3jt1A1 ARG 423 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 3jt1A1 ARG 423 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.20 3jt1A1 ARG 423 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3jt1A1 ALA 424 H 0.09 0.41 -0.06 -0.55 8.40 8.28 3jt1A1 ALA 424 HA -0.01 0.06 0.55 -0.75 4.34 4.18 3jt1A1 ALA 424 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 3jt1A1 LYS 425 H 0.13 0.48 -0.11 -0.55 8.42 8.36 3jt1A1 LYS 425 HA 0.18 0.00 0.43 -0.75 4.32 4.18 3jt1A1 LYS 425 HB2 0.11 0.02 0.15 -0.04 1.87 2.11 3jt1A1 LYS 425 HB3 0.09 0.16 0.19 -0.04 1.79 2.18 3jt1A1 LYS 425 HG2 0.08 0.00 -0.27 -0.04 1.46 1.24 3jt1A1 LYS 425 HG3 0.08 -0.09 0.03 -0.04 1.46 1.43 3jt1A1 LYS 425 HD2 0.06 -0.06 0.03 -0.04 1.69 1.69 3jt1A1 LYS 425 HD3 0.06 0.04 0.03 -0.04 1.68 1.77 3jt1A1 LYS 425 HE2 0.04 0.07 0.07 -0.04 2.99 3.14 3jt1A1 LYS 425 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 3jt1A1 VAL 426 H 0.07 0.39 -0.05 -0.55 8.24 8.10 3jt1A1 VAL 426 HA 0.07 0.00 0.51 -0.75 4.13 3.96 3jt1A1 VAL 426 HB 0.03 0.13 0.18 -0.04 2.12 2.42 3jt1A1 VAL 426 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 3jt1A1 VAL 426 HG23 0.04 0.02 0.09 -0.04 0.95 1.05 3jt1A1 MET 427 H 0.00 0.48 -0.24 -0.55 8.47 8.16 3jt1A1 MET 427 HA -0.02 0.00 0.32 -0.75 4.52 4.07 3jt1A1 MET 427 HB2 -0.23 0.09 0.21 -0.04 2.15 2.18 3jt1A1 MET 427 HB3 -0.15 -0.00 0.14 -0.04 2.03 1.98 3jt1A1 MET 427 HG2 -0.03 -0.06 0.05 -0.04 2.63 2.55 3jt1A1 MET 427 HG3 -0.04 0.28 0.10 -0.04 2.56 2.85 3jt1A1 MET 427 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.95 3jt1A1 TYR 428 H 0.10 0.38 -0.25 -0.55 8.29 7.97 3jt1A1 TYR 428 HA 0.22 0.08 0.41 -0.75 4.56 4.52 3jt1A1 TYR 428 HB2 0.01 0.03 0.19 -0.04 3.06 3.24 3jt1A1 TYR 428 HB3 -0.09 -0.05 0.01 -0.04 2.98 2.81 3jt1A1 TYR 428 HD2 0.08 -0.00 -0.07 -0.04 7.15 7.11 3jt1A1 TYR 428 HE2 0.03 0.02 -0.07 -0.04 6.85 6.78 3jt1A1 MET 429 H 0.20 0.70 0.15 -0.55 8.47 8.97 3jt1A1 MET 429 HA 0.21 -0.02 0.54 -0.75 4.52 4.49 3jt1A1 MET 429 HB2 0.10 0.08 0.14 -0.04 2.15 2.43 3jt1A1 MET 429 HB3 0.09 -0.01 -0.02 -0.04 2.03 2.06 3jt1A1 MET 429 HG2 0.11 0.01 -0.02 -0.04 2.63 2.69 3jt1A1 MET 429 HG3 0.07 0.00 -0.10 -0.04 2.56 2.49 3jt1A1 MET 429 HE3 0.00 0.01 -0.02 -0.04 2.10 2.06 3jt1A1 ASP 430 H 0.11 0.64 -0.27 -0.55 8.40 8.33 3jt1A1 ASP 430 HA 0.10 -0.02 0.50 -0.75 4.63 4.46 3jt1A1 ASP 430 HB2 0.05 0.13 0.09 -0.04 2.71 2.95 3jt1A1 ASP 430 HB3 0.05 -0.05 0.03 -0.04 2.70 2.69 3jt1A1 ILE 431 H 0.14 0.49 -0.02 -0.55 8.25 8.32 3jt1A1 ILE 431 HA 0.09 0.01 0.64 -0.75 4.18 4.17 3jt1A1 ILE 431 HB 0.29 0.11 0.23 -0.04 1.89 2.48 3jt1A1 ILE 431 HG12 0.06 -0.06 0.11 -0.04 1.49 1.56 3jt1A1 ILE 431 HG13 0.07 0.14 0.14 -0.04 1.21 1.51 3jt1A1 ILE 431 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3jt1A1 ILE 431 HD13 0.10 0.02 0.01 -0.04 0.88 0.97 3jt1A1 ALA 432 H 0.19 0.39 -0.19 -0.55 8.40 8.24 3jt1A1 ALA 432 HA 0.05 0.04 0.40 -0.75 4.34 4.07 3jt1A1 ALA 432 HB3 0.15 0.01 0.09 -0.04 1.41 1.62 3jt1A1 LYS 433 H 0.25 0.64 0.07 -0.55 8.42 8.83 3jt1A1 LYS 433 HA 0.40 -0.03 0.53 -0.75 4.32 4.46 3jt1A1 LYS 433 HB2 0.13 0.10 0.17 -0.04 1.87 2.23 3jt1A1 LYS 433 HB3 0.10 -0.07 0.06 -0.04 1.79 1.84 3jt1A1 LYS 433 HG2 0.21 -0.02 0.09 -0.04 1.46 1.70 3jt1A1 LYS 433 HG3 0.24 0.08 0.10 -0.04 1.46 1.83 3jt1A1 LYS 433 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.61 3jt1A1 LYS 433 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 3jt1A1 LYS 433 HE2 0.04 0.12 0.07 -0.04 2.99 3.18 3jt1A1 LYS 433 HE3 0.05 -0.05 0.01 -0.04 2.99 2.95 3jt1A1 GLU 434 H 0.13 0.53 -0.28 -0.55 8.60 8.44 3jt1A1 GLU 434 HA 0.00 -0.04 0.45 -0.75 4.29 3.95 3jt1A1 GLU 434 HB2 0.05 0.30 0.12 -0.04 2.09 2.52 3jt1A1 GLU 434 HB3 -0.14 -0.10 0.04 -0.04 1.99 1.75 3jt1A1 GLU 434 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 3jt1A1 GLU 434 HG3 0.04 0.23 0.19 -0.04 2.34 2.77 3jt1A1 HIS 435 H 0.28 0.56 -0.39 -0.55 8.41 8.32 3jt1A1 HIS 435 HA -0.17 0.09 0.70 -0.75 4.63 4.50 3jt1A1 HIS 435 HB2 0.10 0.18 0.09 -0.04 3.26 3.58 3jt1A1 HIS 435 HB3 -0.61 -0.11 0.11 -0.04 3.20 2.54 3jt1A1 HIS 435 HD2 -0.03 0.27 0.09 -0.04 6.97 7.26 3jt1A1 HIS 435 HE1 -0.09 -0.01 -0.03 -0.04 7.75 7.57 3jt1A1 TYR 436 H 0.06 0.63 -0.18 -0.55 8.29 8.26 3jt1A1 TYR 436 HA -0.32 0.03 0.27 -0.75 4.56 3.78 3jt1A1 TYR 436 HB2 -0.58 0.04 0.17 -0.04 3.06 2.65 3jt1A1 TYR 436 HB3 -0.19 0.05 0.15 -0.04 2.98 2.95 3jt1A1 TYR 436 HD2 -0.64 0.01 -0.06 -0.04 7.15 6.42 3jt1A1 TYR 436 HE2 -0.17 -0.00 -0.17 -0.04 6.85 6.48 3jt1A1 SER 437 H -0.03 0.26 -0.17 -0.55 8.46 7.98 3jt1A1 SER 437 HA -0.14 0.02 0.38 -0.75 4.49 3.99 3jt1A1 SER 437 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 3jt1A1 SER 437 HB3 -0.06 0.06 0.08 -0.04 3.93 3.97 3jt1A1 ALA 438 H -0.17 0.20 -0.15 -0.55 8.40 7.74 3jt1A1 ALA 438 HA -0.10 0.02 0.45 -0.75 4.34 3.95 3jt1A1 ALA 438 HB3 -0.24 0.04 0.09 -0.04 1.41 1.26 3jt1A1 PHE 439 H -0.15 0.39 -0.32 -0.55 8.34 7.70 3jt1A1 PHE 439 HA -0.01 -0.03 0.66 -0.75 4.62 4.49 3jt1A1 PHE 439 HB2 -0.16 0.14 0.13 -0.04 3.15 3.22 3jt1A1 PHE 439 HB3 0.07 -0.06 -0.01 -0.04 3.06 3.01 3jt1A1 PHE 439 HD2 0.03 -0.08 -0.18 -0.04 7.28 7.01 3jt1A1 PHE 439 HE2 0.24 0.07 -0.17 -0.04 7.38 7.47 3jt1A1 PHE 439 HZ 0.10 -0.00 -0.06 -0.04 7.32 7.32 3jt1A1 TYR 440 H -0.09 0.44 -0.00 -0.55 8.29 8.08 3jt1A1 TYR 440 HA -0.10 0.08 0.32 -0.75 4.56 4.10 3jt1A1 TYR 440 HB2 -0.77 0.04 0.06 -0.04 3.06 2.35 3jt1A1 TYR 440 HB3 -0.36 0.00 0.13 -0.04 2.98 2.71 3jt1A1 TYR 440 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.93 3jt1A1 TYR 440 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 3jt1A1 LYS 441 H 0.00 0.58 0.09 -0.55 8.42 8.54 3jt1A1 LYS 441 HA 0.07 -0.03 0.16 -0.75 4.32 3.76 3jt1A1 LYS 441 HB2 -0.02 0.08 -0.02 -0.04 1.87 1.86 3jt1A1 LYS 441 HB3 0.00 -0.10 0.05 -0.04 1.79 1.70 3jt1A1 LYS 441 HG2 0.03 -0.03 0.15 -0.04 1.46 1.57 3jt1A1 LYS 441 HG3 -0.03 0.11 -0.02 -0.04 1.46 1.48 3jt1A1 LYS 441 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 3jt1A1 LYS 441 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3jt1A1 LYS 441 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 3jt1A1 LYS 441 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3jt1A1 PRO 442 HA -0.06 -0.08 0.59 -0.51 4.44 4.38 3jt1A1 PRO 442 HB2 -0.05 0.10 0.00 -0.04 2.28 2.30 3jt1A1 PRO 442 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 3jt1A1 PRO 442 HG2 -0.03 0.15 0.08 -0.04 2.03 2.20 3jt1A1 PRO 442 HG3 -0.04 -0.01 0.03 -0.04 2.03 1.96 3jt1A1 PRO 442 HD2 -0.03 0.28 -0.53 -0.04 3.68 3.36 3jt1A1 PRO 442 HD3 -0.04 0.07 0.01 -0.04 3.65 3.64 3jt1A1 LEU 443 H -0.20 0.61 -0.27 -0.55 8.37 7.96 3jt1A1 LEU 443 HA -0.19 0.08 0.31 -0.75 4.35 3.80 3jt1A1 LEU 443 HB2 -0.54 0.08 0.03 -0.04 1.64 1.17 3jt1A1 LEU 443 HB3 -0.27 -0.04 0.11 -0.04 1.64 1.39 3jt1A1 LEU 443 HG -0.17 0.18 0.12 -0.04 1.64 1.73 3jt1A1 LEU 443 HD13 -0.13 -0.03 -0.06 -0.04 0.93 0.67 3jt1A1 LEU 443 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 3jt1A1 VAL 444 H -0.16 0.28 -0.46 -0.55 8.24 7.36 3jt1A1 VAL 444 HA -0.08 0.13 0.70 -0.75 4.13 4.12 3jt1A1 VAL 444 HB -0.02 0.08 0.12 -0.04 2.12 2.27 3jt1A1 VAL 444 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 3jt1A1 VAL 444 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 3jt1A1 GLU 445 H -0.05 0.67 0.25 -0.55 8.60 8.91 3jt1A1 GLU 445 HA -0.01 -0.05 0.32 -0.75 4.29 3.81 3jt1A1 GLU 445 HB2 -0.02 0.11 0.12 -0.04 2.09 2.26 3jt1A1 GLU 445 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 3jt1A1 GLU 445 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 3jt1A1 GLU 445 HG3 -0.02 -0.13 0.12 -0.04 2.34 2.27 3jt1A1 GLU 446 H -0.06 0.67 0.03 -0.55 8.60 8.70 3jt1A1 GLU 446 HA -0.01 0.03 0.67 -0.75 4.29 4.22 3jt1A1 GLU 446 HB2 -0.06 0.14 -0.04 -0.04 2.09 2.10 3jt1A1 GLU 446 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 3jt1A1 GLU 446 HG2 -0.04 -0.15 0.02 -0.04 2.34 2.13 3jt1A1 GLU 446 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.31 3jt1A1 ILE 447 H -0.06 0.15 -0.57 -0.55 8.25 7.21 3jt1A1 ILE 447 HA -0.13 0.15 0.49 -0.75 4.18 3.94 3jt1A1 ILE 447 HB -0.16 -0.08 0.02 -0.04 1.89 1.63 3jt1A1 ILE 447 HG12 -0.18 -0.02 -0.23 -0.04 1.49 1.03 3jt1A1 ILE 447 HG13 -0.31 0.11 -0.04 -0.04 1.21 0.93 3jt1A1 ILE 447 HG23 -0.67 0.01 -0.12 -0.04 0.93 0.10 3jt1A1 ILE 447 HD13 -0.26 0.03 -0.19 -0.04 0.88 0.43 3jt1A1 SER 448 H 0.02 0.29 0.16 -0.55 8.46 8.39 3jt1A1 SER 448 HA 0.11 0.26 0.91 -0.75 4.49 5.02 3jt1A1 SER 448 HB2 0.15 -0.02 0.04 -0.04 3.95 4.07 3jt1A1 SER 448 HB3 0.28 0.00 -0.00 -0.04 3.93 4.17 3jt1A1 GLY 449 H 0.02 0.18 -0.03 -0.55 8.43 8.05 3jt1A1 GLY 449 HA2 0.06 0.15 0.24 -0.51 4.01 3.96 3jt1A1 GLY 449 HA3 0.03 -0.07 0.33 -0.51 4.01 3.79 3jt1A1 PRO 450 HA 0.05 0.08 0.37 -0.51 4.44 4.42 3jt1A1 PRO 450 HB2 -0.03 0.08 0.01 -0.04 2.28 2.31 3jt1A1 PRO 450 HB3 0.00 0.05 0.19 -0.04 2.02 2.22 3jt1A1 PRO 450 HG2 -0.01 0.06 0.11 -0.04 2.03 2.16 3jt1A1 PRO 450 HG3 0.02 -0.09 0.13 -0.04 2.03 2.04 3jt1A1 PRO 450 HD2 0.02 0.06 0.23 -0.04 3.68 3.94 3jt1A1 PRO 450 HD3 0.04 0.16 0.13 -0.04 3.65 3.94 3jt1A1 GLY 451 H -0.01 0.18 -0.13 -0.55 8.43 7.93 3jt1A1 GLY 451 HA2 -0.01 0.03 0.52 -0.51 4.01 4.04 3jt1A1 GLY 451 HA3 -0.01 0.04 0.19 -0.51 4.01 3.73 3jt1A1 ALA 452 H 0.02 0.32 -0.34 -0.55 8.40 7.85 3jt1A1 ALA 452 HA 0.09 0.07 0.29 -0.75 4.34 4.04 3jt1A1 ALA 452 HB3 0.03 0.02 -0.40 -0.04 1.41 1.03 3jt1A1 ILE 453 H -0.01 0.45 -0.22 -0.55 8.25 7.92 3jt1A1 ILE 453 HA -0.27 0.06 0.25 -0.75 4.18 3.47 3jt1A1 ILE 453 HB 0.02 -0.02 0.02 -0.04 1.89 1.86 3jt1A1 ILE 453 HG12 -0.04 0.22 -0.14 -0.04 1.49 1.49 3jt1A1 ILE 453 HG13 0.12 -0.02 -0.13 -0.04 1.21 1.14 3jt1A1 ILE 453 HG23 -0.09 -0.00 -0.27 -0.04 0.93 0.52 3jt1A1 ILE 453 HD13 -0.82 -0.01 -0.13 -0.04 0.88 -0.12 3jt1A1 TYR 454 H 0.12 0.50 -0.13 -0.55 8.29 8.22 3jt1A1 TYR 454 HA -0.00 0.01 0.41 -0.75 4.56 4.22 3jt1A1 TYR 454 HB2 -0.02 0.12 0.15 -0.04 3.06 3.26 3jt1A1 TYR 454 HB3 -0.01 0.13 0.13 -0.04 2.98 3.19 3jt1A1 TYR 454 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.09 3jt1A1 TYR 454 HE2 0.05 0.09 -0.05 -0.04 6.85 6.90 3jt1A1 ASN 455 H 0.10 0.52 -0.20 -0.55 8.53 8.40 3jt1A1 ASN 455 HA -0.20 -0.12 0.51 -0.75 4.76 4.19 3jt1A1 ASN 455 HB2 0.05 0.20 0.13 -0.04 2.88 3.23 3jt1A1 ASN 455 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 3jt1A1 ASN 455 HD21 0.11 -0.08 0.03 -0.04 7.03 7.04 3jt1A1 ASN 455 HD22 0.11 0.07 0.01 -0.04 7.74 7.89 3jt1A1 ALA 456 H -0.35 0.56 -0.16 -0.55 8.40 7.92 3jt1A1 ALA 456 HA -0.97 -0.02 0.29 -0.75 4.34 2.88 3jt1A1 ALA 456 HB3 -0.36 0.00 0.10 -0.04 1.41 1.12 3jt1A1 LEU 457 H -0.27 0.50 -0.25 -0.55 8.37 7.80 3jt1A1 LEU 457 HA -0.29 0.03 0.61 -0.75 4.35 3.94 3jt1A1 LEU 457 HB2 -0.17 0.07 0.04 -0.04 1.64 1.54 3jt1A1 LEU 457 HB3 -0.57 -0.14 0.13 -0.04 1.64 1.01 3jt1A1 LEU 457 HG -0.33 0.10 -0.07 -0.04 1.64 1.30 3jt1A1 LEU 457 HD13 -0.25 -0.01 -0.16 -0.04 0.93 0.46 3jt1A1 LEU 457 HD23 -0.40 -0.00 -0.06 -0.04 0.89 0.38 3jt1A1 GLY 458 H -0.29 0.34 -0.24 -0.55 8.43 7.69 3jt1A1 GLY 458 HA2 -0.30 -0.02 0.25 -0.51 4.01 3.43 3jt1A1 GLY 458 HA3 -0.56 0.13 0.81 -0.51 4.01 3.88 3jt1A1 GLY 459 H -0.42 0.51 0.11 -0.55 8.43 8.08 3jt1A1 GLY 459 HA2 -0.59 0.03 0.14 -0.51 4.01 3.08 3jt1A1 GLY 459 HA3 -0.25 0.06 0.30 -0.51 4.01 3.61 3jt1A1 ALA 460 H -0.02 0.17 0.15 -0.55 8.40 8.15 3jt1A1 ALA 460 HA 0.29 0.08 0.12 -0.75 4.34 4.07 3jt1A1 ALA 460 HB3 0.12 0.02 0.09 -0.04 1.41 1.59 3jt1A1 SER 461 H -0.09 0.11 -0.22 -0.55 8.46 7.71 3jt1A1 SER 461 HA 0.00 0.16 0.64 -0.75 4.49 4.54 3jt1A1 SER 461 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 3jt1A1 SER 461 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.90 3jt1A1 ASN 462 H -0.29 0.30 -0.04 -0.55 8.53 7.95 3jt1A1 ASN 462 HA -0.20 0.06 0.71 -0.75 4.76 4.57 3jt1A1 ASN 462 HB2 -0.48 0.13 0.12 -0.04 2.88 2.60 3jt1A1 ASN 462 HB3 -1.37 0.04 -0.09 -0.04 2.79 1.33 3jt1A1 ASN 462 HD21 -0.20 0.22 0.15 -0.04 7.03 7.16 3jt1A1 ASN 462 HD22 -0.94 -0.02 0.09 -0.04 7.74 6.83 3jt1A1 PHE 463 H -0.04 0.13 -0.50 -0.55 8.34 7.39 3jt1A1 PHE 463 HA 0.08 0.15 0.60 -0.75 4.62 4.70 3jt1A1 PHE 463 HB2 0.02 0.08 -0.14 -0.04 3.15 3.07 3jt1A1 PHE 463 HB3 0.14 -0.08 0.11 -0.04 3.06 3.19 3jt1A1 PHE 463 HD2 -0.24 0.01 -0.21 -0.04 7.28 6.80 3jt1A1 PHE 463 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.19 3jt1A1 PHE 463 HZ -0.09 0.01 -0.05 -0.04 7.32 7.15 3jt1A1 THR 464 H 0.10 0.25 -0.09 -0.55 8.28 7.99 3jt1A1 THR 464 HA 0.14 0.29 1.08 -0.75 4.39 5.15 3jt1A1 THR 464 HB 0.08 -0.03 0.16 -0.04 4.32 4.49 3jt1A1 THR 464 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.10 3jt1A1 THR 465 H 0.11 0.58 0.31 -0.55 8.28 8.73 3jt1A1 THR 465 HA 0.07 0.14 0.61 -0.75 4.39 4.45 3jt1A1 THR 465 HB 0.07 -0.01 0.14 -0.04 4.32 4.48 3jt1A1 THR 465 HG23 0.08 -0.00 -0.20 -0.04 1.22 1.06 3jt1A1 THR 466 H 0.06 0.15 0.15 -0.55 8.28 8.09 3jt1A1 THR 466 HA 0.08 0.05 0.65 -0.75 4.39 4.42 3jt1A1 THR 466 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 3jt1A1 THR 466 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 3jt1A1 HIS 467 H 0.16 0.47 0.39 -0.55 8.41 8.89 3jt1A1 HIS 467 HA 0.05 -0.01 0.43 -0.75 4.63 4.34 3jt1A1 HIS 467 HB2 0.04 -0.08 -0.32 -0.04 3.26 2.87 3jt1A1 HIS 467 HB3 0.03 0.11 -0.09 -0.04 3.20 3.20 3jt1A1 HIS 467 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 3jt1A1 HIS 467 HE1 0.05 0.01 -0.15 -0.04 7.75 7.61 3jt1A1 ARG 468 H -0.13 0.21 0.18 -0.55 8.46 8.17 3jt1A1 ARG 468 HA -0.21 0.10 0.74 -0.75 4.34 4.22 3jt1A1 ARG 468 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.78 3jt1A1 ARG 468 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 3jt1A1 ARG 468 HG2 -0.02 0.02 -0.61 -0.04 1.67 1.02 3jt1A1 ARG 468 HG3 -0.01 0.03 0.00 -0.04 1.67 1.66 3jt1A1 ARG 468 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3jt1A1 ARG 468 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 3jt1A1 ARG 469 H -0.19 0.15 0.11 -0.55 8.46 7.97 3jt1A1 ARG 469 HA -0.10 0.09 0.71 -0.75 4.34 4.28 3jt1A1 ARG 469 HB2 -0.02 0.00 0.03 -0.04 1.90 1.87 3jt1A1 ARG 469 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.66 3jt1A1 ARG 469 HG2 -0.09 -0.02 0.09 -0.04 1.67 1.60 3jt1A1 ARG 469 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 3jt1A1 ARG 469 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3jt1A1 ARG 469 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 3jt1A1 SER 470 H -0.01 0.07 0.09 -0.55 8.46 8.06 3jt1A1 SER 470 HA 0.01 0.07 0.26 -0.75 4.49 4.08 3jt1A1 SER 470 HB2 -0.01 0.01 -0.68 -0.04 3.95 3.24 3jt1A1 SER 470 HB3 0.01 -0.01 -0.05 -0.04 3.93 3.83 3jt1A1 THR 471 H 0.03 0.18 0.10 -0.55 8.28 8.04 3jt1A1 THR 471 HA 0.02 -0.08 0.34 -0.75 4.39 3.92 3jt1A1 THR 471 HB 0.02 -0.03 -0.01 -0.04 4.32 4.26 3jt1A1 THR 471 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 3jt1A1 GLY 472 H 0.03 0.04 0.09 -0.55 8.43 8.04 3jt1A1 GLY 472 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 3jt1A1 GLY 472 HA3 0.08 0.16 0.57 -0.51 4.01 4.31 3jt1A1 PRO 473 HA 0.02 -0.02 0.30 -0.51 4.44 4.22 3jt1A1 PRO 473 HB2 0.05 0.01 -0.09 -0.04 2.28 2.21 3jt1A1 PRO 473 HB3 0.01 0.15 0.01 -0.04 2.02 2.15 3jt1A1 PRO 473 HG2 0.11 0.01 -0.19 -0.04 2.03 1.91 3jt1A1 PRO 473 HG3 0.06 0.04 -0.26 -0.04 2.03 1.83 3jt1A1 PRO 473 HD2 0.20 0.20 0.15 -0.04 3.68 4.19 3jt1A1 PRO 473 HD3 0.10 0.00 0.16 -0.04 3.65 3.87 3jt1A1 MET 474 H -0.02 0.06 0.14 -0.55 8.47 8.11 3jt1A1 MET 474 HA -0.01 0.02 0.30 -0.75 4.52 4.07 3jt1A1 MET 474 HB2 -0.06 -0.02 0.15 -0.04 2.15 2.18 3jt1A1 MET 474 HB3 -0.10 -0.02 0.06 -0.04 2.03 1.93 3jt1A1 MET 474 HG2 -0.11 0.05 -0.04 -0.04 2.63 2.49 3jt1A1 MET 474 HG3 -0.08 -0.03 -0.00 -0.04 2.56 2.40 3jt1A1 MET 474 HE3 -0.23 0.03 -0.31 -0.04 2.10 1.55 3jt1A1 LEU 475 H 0.00 0.16 0.18 -0.55 8.37 8.16 3jt1A1 LEU 475 HA -0.04 0.22 0.77 -0.75 4.35 4.55 3jt1A1 LEU 475 HB2 0.14 -0.04 -0.00 -0.04 1.64 1.70 3jt1A1 LEU 475 HB3 0.17 0.05 -0.07 -0.04 1.64 1.75 3jt1A1 LEU 475 HG 0.17 0.13 -0.28 -0.04 1.64 1.61 3jt1A1 LEU 475 HD13 0.39 0.00 -0.09 -0.04 0.93 1.19 3jt1A1 LEU 475 HD23 0.26 0.03 -0.12 -0.04 0.89 1.02 3jt1A1 PRO 476 HA -0.24 -0.08 0.29 -0.51 4.44 3.90 3jt1A1 PRO 476 HB2 -0.25 0.04 0.09 -0.04 2.28 2.12 3jt1A1 PRO 476 HB3 -0.45 0.04 -0.06 -0.04 2.02 1.51 3jt1A1 PRO 476 HG2 -1.83 0.07 0.05 -0.04 2.03 0.28 3jt1A1 PRO 476 HG3 -0.98 0.05 0.03 -0.04 2.03 1.09 3jt1A1 PRO 476 HD2 -0.39 0.13 0.11 -0.04 3.68 3.50 3jt1A1 PRO 476 HD3 -0.38 0.16 0.10 -0.04 3.65 3.49 3jt1A1 THR 477 H -0.11 0.24 0.13 -0.55 8.28 8.00 3jt1A1 THR 477 HA -0.06 0.33 0.79 -0.75 4.39 4.69 3jt1A1 THR 477 HB 0.07 -0.01 0.04 -0.04 4.32 4.39 3jt1A1 THR 477 HG23 0.12 -0.00 -0.37 -0.04 1.22 0.92 3jt1A1 THR 478 H -0.05 0.00 0.14 -0.55 8.28 7.83 3jt1A1 THR 478 HA 0.02 0.27 0.58 -0.75 4.39 4.50 3jt1A1 THR 478 HB 0.03 0.07 0.16 -0.04 4.32 4.54 3jt1A1 THR 478 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 3jt1A1 PRO 479 HA 0.07 0.07 0.29 -0.51 4.44 4.36 3jt1A1 PRO 479 HB2 0.12 0.06 0.03 -0.04 2.28 2.45 3jt1A1 PRO 479 HB3 0.12 0.10 0.03 -0.04 2.02 2.23 3jt1A1 PRO 479 HG2 0.06 0.09 0.05 -0.04 2.03 2.19 3jt1A1 PRO 479 HG3 0.05 0.05 -0.05 -0.04 2.03 2.05 3jt1A1 PRO 479 HD2 0.06 0.12 0.17 -0.04 3.68 3.99 3jt1A1 PRO 479 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 3jt1A1 PRO 480 HA 0.22 0.13 0.59 -0.51 4.44 4.86 3jt1A1 PRO 480 HB2 0.28 -0.00 -0.10 -0.04 2.28 2.41 3jt1A1 PRO 480 HB3 0.27 0.10 -0.02 -0.04 2.02 2.32 3jt1A1 PRO 480 HG2 0.09 -0.01 -0.04 -0.04 2.03 2.03 3jt1A1 PRO 480 HG3 0.15 0.08 -0.05 -0.04 2.03 2.18 3jt1A1 PRO 480 HD2 0.07 0.04 -0.07 -0.04 3.68 3.68 3jt1A1 PRO 480 HD3 0.13 0.19 0.01 -0.04 3.65 3.93 3jt1A1 ARG 481 H -0.03 0.17 -0.31 -0.55 8.46 7.73 3jt1A1 ARG 481 HA -0.31 0.05 0.41 -0.75 4.34 3.73 3jt1A1 ARG 481 HB2 -0.12 -0.10 0.18 -0.04 1.90 1.82 3jt1A1 ARG 481 HB3 -0.19 0.09 -0.04 -0.04 1.80 1.62 3jt1A1 ARG 481 HG2 -0.05 -0.07 0.00 -0.04 1.67 1.52 3jt1A1 ARG 481 HG3 -0.06 0.08 0.06 -0.04 1.67 1.70 3jt1A1 ARG 481 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.15 3jt1A1 ARG 481 HD3 -0.14 0.02 -0.04 -0.04 3.22 3.03 3jt1A1 VAL 482 H -0.05 0.52 -0.21 -0.55 8.24 7.95 3jt1A1 VAL 482 HA -0.02 0.05 0.25 -0.75 4.13 3.66 3jt1A1 VAL 482 HB 0.05 0.11 0.05 -0.04 2.12 2.30 3jt1A1 VAL 482 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 3jt1A1 VAL 482 HG23 -0.02 0.08 -0.17 -0.04 0.95 0.79 3jt1A1 LEU 483 H 0.01 0.39 -0.33 -0.55 8.37 7.90 3jt1A1 LEU 483 HA 0.01 0.00 0.36 -0.75 4.35 3.97 3jt1A1 LEU 483 HB2 0.24 0.00 0.10 -0.04 1.64 1.94 3jt1A1 LEU 483 HB3 0.16 0.00 -0.01 -0.04 1.64 1.75 3jt1A1 LEU 483 HG 0.15 0.01 -0.03 -0.04 1.64 1.72 3jt1A1 LEU 483 HD13 0.28 0.01 -0.11 -0.04 0.93 1.08 3jt1A1 LEU 483 HD23 0.17 0.02 -0.09 -0.04 0.89 0.94 3jt1A1 GLN 484 H -0.40 0.60 -0.16 -0.55 8.47 7.97 3jt1A1 GLN 484 HA -0.66 0.00 0.40 -0.75 4.36 3.35 3jt1A1 GLN 484 HB2 -2.00 0.01 0.02 -0.04 2.15 0.14 3jt1A1 GLN 484 HB3 -0.76 0.04 0.06 -0.04 2.02 1.32 3jt1A1 GLN 484 HG2 -0.76 0.03 -0.17 -0.04 2.40 1.46 3jt1A1 GLN 484 HG3 -2.23 -0.04 0.02 -0.04 2.39 0.10 3jt1A1 GLN 484 HE21 -0.23 0.00 -0.06 -0.04 6.97 6.65 3jt1A1 GLN 484 HE22 -0.45 0.02 -0.03 -0.04 7.69 7.18 3jt1A1 VAL 485 H -0.39 0.66 -0.17 -0.55 8.24 7.78 3jt1A1 VAL 485 HA -0.40 0.05 0.55 -0.75 4.13 3.58 3jt1A1 VAL 485 HB -0.88 0.09 0.06 -0.04 2.12 1.35 3jt1A1 VAL 485 HG13 -1.00 -0.03 -0.15 -0.04 0.97 -0.25 3jt1A1 VAL 485 HG23 -0.40 0.01 -0.13 -0.04 0.95 0.39 3jt1A1 PHE 486 H -0.12 0.23 -0.21 -0.55 8.34 7.69 3jt1A1 PHE 486 HA -0.03 0.24 0.59 -0.75 4.62 4.67 3jt1A1 PHE 486 HB2 -0.07 0.18 0.04 -0.04 3.15 3.26 3jt1A1 PHE 486 HB3 0.01 -0.18 0.09 -0.04 3.06 2.93 3jt1A1 PHE 486 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.16 3jt1A1 PHE 486 HE2 -0.21 0.02 -0.03 -0.04 7.38 7.13 3jt1A1 PHE 486 HZ -0.29 0.02 0.01 -0.04 7.32 7.01 3jt1A1 CYS 487 H -0.02 0.41 0.08 -0.55 8.50 8.42 3jt1A1 CYS 487 HA -0.08 0.19 1.11 -0.75 4.58 5.05 3jt1A1 CYS 487 HB2 -0.21 0.05 0.08 -0.04 2.97 2.85 3jt1A1 CYS 487 HB3 -0.57 -0.00 0.17 -0.04 2.97 2.53 3jt1A1 ASP 488 H -0.00 0.20 -0.01 -0.55 8.40 8.04 3jt1A1 ASP 488 HA 0.09 0.34 0.75 -0.75 4.63 5.06 3jt1A1 ASP 488 HB2 0.34 0.06 0.10 -0.04 2.71 3.16 3jt1A1 ASP 488 HB3 0.10 0.15 0.22 -0.04 2.70 3.13 3jt1A1 ALA 489 H 0.04 0.46 -0.08 -0.55 8.40 8.27 3jt1A1 ALA 489 HA 0.00 0.17 0.21 -0.75 4.34 3.96 3jt1A1 ALA 489 HB3 0.01 0.01 -0.34 -0.04 1.41 1.05 3jt1A1 HIS 490 H 0.20 0.04 -0.30 -0.55 8.41 7.80 3jt1A1 HIS 490 HA 0.13 0.15 0.35 -0.75 4.63 4.50 3jt1A1 HIS 490 HB2 0.07 -0.08 0.06 -0.04 3.26 3.27 3jt1A1 HIS 490 HB3 0.08 -0.09 0.20 -0.04 3.20 3.34 3jt1A1 HIS 490 HD2 0.05 0.05 0.04 -0.04 6.97 7.06 3jt1A1 HIS 490 HE1 0.03 -0.11 0.11 -0.04 7.75 7.74 3jt1A1 ASP 491 H 0.04 -0.00 -0.04 -0.55 8.40 7.84 3jt1A1 ASP 491 HA -0.30 0.07 0.30 -0.75 4.63 3.94 3jt1A1 ASP 491 HB2 -0.00 -0.06 0.13 -0.04 2.71 2.73 3jt1A1 ASP 491 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 3jt1A1 LYS 492 H 0.01 0.04 -0.36 -0.55 8.42 7.56 3jt1A1 LYS 492 HA -0.03 0.08 0.50 -0.75 4.32 4.12 3jt1A1 LYS 492 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 3jt1A1 LYS 492 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 3jt1A1 LYS 492 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 3jt1A1 LYS 492 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 3jt1A1 LYS 492 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 3jt1A1 LYS 492 HD3 0.03 -0.07 0.09 -0.04 1.68 1.68 3jt1A1 LYS 492 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 3jt1A1 LYS 492 HE3 -0.02 -0.12 -0.16 -0.04 2.99 2.65 3jt1A1 GLY 493 H 0.06 0.19 -0.40 -0.55 8.43 7.72 3jt1A1 GLY 493 HA2 -0.08 0.09 0.63 -0.51 4.01 4.15 3jt1A1 GLY 493 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 3jt1A1 PRO 494 HA -0.30 0.24 0.59 -0.51 4.44 4.46 3jt1A1 PRO 494 HB2 -0.60 -0.05 0.08 -0.04 2.28 1.67 3jt1A1 PRO 494 HB3 -0.37 0.03 -0.14 -0.04 2.02 1.50 3jt1A1 PRO 494 HG2 -1.35 0.04 -0.06 -0.04 2.03 0.62 3jt1A1 PRO 494 HG3 -0.51 0.02 0.03 -0.04 2.03 1.53 3jt1A1 PRO 494 HD2 -1.22 0.06 0.11 -0.04 3.68 2.59 3jt1A1 PRO 494 HD3 -0.52 0.10 0.18 -0.04 3.65 3.36 3jt1A1 PHE 495 H -0.26 0.11 -0.30 -0.55 8.34 7.33 3jt1A1 PHE 495 HA -0.07 0.23 0.91 -0.75 4.62 4.93 3jt1A1 PHE 495 HB2 0.00 -0.08 -0.05 -0.04 3.15 2.97 3jt1A1 PHE 495 HB3 -0.03 0.03 -0.04 -0.04 3.06 2.98 3jt1A1 PHE 495 HD2 -0.15 0.02 -0.15 -0.04 7.28 6.96 3jt1A1 PHE 495 HE2 -0.67 0.02 -0.08 -0.04 7.38 6.61 3jt1A1 PHE 495 HZ -0.25 0.09 -0.07 -0.04 7.32 7.05 3jt1A1 VAL 496 H 0.13 0.72 0.23 -0.55 8.24 8.77 3jt1A1 VAL 496 HA 0.24 0.24 1.01 -0.75 4.13 4.87 3jt1A1 VAL 496 HB 0.06 -0.07 -0.11 -0.04 2.12 1.97 3jt1A1 VAL 496 HG13 0.11 0.00 -0.04 -0.04 0.97 1.00 3jt1A1 VAL 496 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 3jt1A1 SER 497 H 0.06 0.33 0.11 -0.55 8.46 8.41 3jt1A1 SER 497 HA -0.05 0.12 0.82 -0.75 4.49 4.63 3jt1A1 SER 497 HB2 -0.14 0.10 -0.26 -0.04 3.95 3.61 3jt1A1 SER 497 HB3 -0.54 0.05 0.00 -0.04 3.93 3.40 3jt1A1 ASP 498 H -0.04 0.18 0.09 -0.55 8.40 8.08 3jt1A1 ASP 498 HA -0.03 0.26 0.76 -0.75 4.63 4.87 3jt1A1 ASP 498 HB2 -0.01 0.08 0.15 -0.04 2.71 2.88 3jt1A1 ASP 498 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.65 3jt1A1 ASN 499 H -0.09 -0.02 -0.14 -0.55 8.53 7.74 3jt1A1 ASN 499 HA -0.04 0.10 0.26 -0.75 4.76 4.33 3jt1A1 ASN 499 HB2 -0.06 -0.05 0.02 -0.04 2.88 2.76 3jt1A1 ASN 499 HB3 -0.03 0.01 -0.00 -0.04 2.79 2.72 3jt1A1 ASN 499 HD21 0.00 0.05 0.01 -0.04 7.03 7.04 3jt1A1 ASN 499 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 3jt1A1 ILE 500 H -0.11 0.06 -0.23 -0.55 8.25 7.43 3jt1A1 ILE 500 HA -0.08 0.19 0.60 -0.75 4.18 4.13 3jt1A1 ILE 500 HB -0.14 -0.05 -0.06 -0.04 1.89 1.61 3jt1A1 ILE 500 HG12 -0.13 -0.18 -0.25 -0.04 1.49 0.90 3jt1A1 ILE 500 HG13 -0.15 0.26 -0.48 -0.04 1.21 0.79 3jt1A1 ILE 500 HG23 -0.09 -0.01 -0.29 -0.04 0.93 0.50 3jt1A1 ILE 500 HD13 -0.17 -0.03 -0.56 -0.04 0.88 0.08 3jt1A1 ALA 501 H -0.12 0.05 -0.02 -0.55 8.40 7.76 3jt1A1 ALA 501 HA -0.07 0.13 0.40 -0.75 4.34 4.05 3jt1A1 ALA 501 HB3 -0.10 -0.00 -0.02 -0.04 1.41 1.24 3jt1A1 ARG 502 H -0.03 0.13 0.13 -0.55 8.46 8.15 3jt1A1 ARG 502 HA -0.01 0.12 0.59 -0.75 4.34 4.29 3jt1A1 ARG 502 HB2 0.04 0.03 -0.03 -0.04 1.90 1.90 3jt1A1 ARG 502 HB3 0.10 -0.03 0.13 -0.04 1.80 1.96 3jt1A1 ARG 502 HG2 0.06 0.05 0.06 -0.04 1.67 1.79 3jt1A1 ARG 502 HG3 0.02 0.02 0.08 -0.04 1.67 1.76 3jt1A1 ARG 502 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 3jt1A1 ARG 502 HD3 0.08 -0.01 0.05 -0.04 3.22 3.30 3jt1A1 TRP 503 H 0.26 0.16 0.16 -0.55 7.97 8.00 3jt1A1 TRP 503 HA 0.00 -0.18 0.48 -0.75 4.62 4.17 3jt1A1 TRP 503 HB2 0.00 0.03 0.13 -0.04 3.23 3.36 3jt1A1 TRP 503 HB3 0.00 0.03 -0.06 -0.04 3.23 3.16 3jt1A1 TRP 503 HD1 0.01 0.01 0.07 -0.04 7.22 7.27 3jt1A1 TRP 503 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 3jt1A1 TRP 503 HE3 0.01 -0.07 -0.16 -0.04 7.59 7.33 3jt1A1 TRP 503 HZ2 -0.04 0.03 -0.24 -0.04 7.44 7.16 3jt1A1 TRP 503 HZ3 0.01 -0.06 -0.13 -0.04 7.13 6.91 3jt1A1 TRP 503 HH2 -0.02 -0.02 -0.09 -0.04 7.19 7.02 3jt1A1 GLN 504 H 0.22 0.03 0.11 -0.55 8.47 8.28 3jt1A1 GLN 504 HA 0.08 -0.03 0.15 -0.75 4.36 3.79 3jt1A1 GLN 504 HB2 0.14 0.15 -0.12 -0.04 2.15 2.28 3jt1A1 GLN 504 HB3 0.11 -0.02 0.07 -0.04 2.02 2.14 3jt1A1 GLN 504 HG2 0.24 -0.01 -0.09 -0.04 2.40 2.50 3jt1A1 GLN 504 HG3 0.27 -0.05 -0.26 -0.04 2.39 2.31 3jt1A1 GLN 504 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 3jt1A1 GLN 504 HE22 0.04 0.00 -0.10 -0.04 7.69 7.59 3jt1A1 THR 505 H -0.00 0.62 0.04 -0.55 8.28 8.39 3jt1A1 THR 505 HA 0.00 0.11 0.76 -0.75 4.39 4.50 3jt1A1 THR 505 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 3jt1A1 THR 505 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.12 3jt1A1 ASN 506 H -0.02 0.15 0.13 -0.55 8.53 8.25 3jt1A1 ASN 506 HA -0.06 0.14 0.58 -0.75 4.76 4.67 3jt1A1 ASN 506 HB2 -0.02 -0.06 0.15 -0.04 2.88 2.92 3jt1A1 ASN 506 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.79 3jt1A1 ASN 506 HD21 0.00 0.04 0.04 -0.04 7.03 7.07 3jt1A1 ASN 506 HD22 -0.01 -0.02 0.10 -0.04 7.74 7.77 3jt1A1 VAL 507 H -0.05 0.72 0.28 -0.55 8.24 8.65 3jt1A1 VAL 507 HA -0.04 0.08 0.37 -0.75 4.13 3.79 3jt1A1 VAL 507 HB -0.04 0.08 0.03 -0.04 2.12 2.15 3jt1A1 VAL 507 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 3jt1A1 VAL 507 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.87 3jt1A1 ARG 508 H -0.02 0.01 -0.38 -0.55 8.46 7.51 3jt1A1 ARG 508 HA -0.02 0.10 0.45 -0.75 4.34 4.12 3jt1A1 ARG 508 HB2 -0.01 0.02 0.04 -0.04 1.90 1.92 3jt1A1 ARG 508 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 3jt1A1 ARG 508 HG2 -0.01 -0.12 0.05 -0.04 1.67 1.54 3jt1A1 ARG 508 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 3jt1A1 ARG 508 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 3jt1A1 ARG 508 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 3jt1A1 GLU 509 H -0.02 0.07 -0.17 -0.55 8.60 7.94 3jt1A1 GLU 509 HA -0.01 0.07 0.42 -0.75 4.29 4.01 3jt1A1 GLU 509 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3jt1A1 GLU 509 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 3jt1A1 GLU 509 HG2 -0.01 0.04 0.12 -0.04 2.34 2.45 3jt1A1 GLU 509 HG3 -0.01 0.04 0.13 -0.04 2.34 2.46 3jt1A1 LEU 510 H -0.02 0.28 0.09 -0.55 8.37 8.17 3jt1A1 LEU 510 HA -0.03 0.14 0.03 -0.75 4.35 3.74 3jt1A1 LEU 510 HB2 -0.03 0.18 0.04 -0.04 1.64 1.79 3jt1A1 LEU 510 HB3 -0.03 -0.11 0.04 -0.04 1.64 1.50 3jt1A1 LEU 510 HG -0.05 -0.06 -0.07 -0.04 1.64 1.43 3jt1A1 LEU 510 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 3jt1A1 LEU 510 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 3jt1A1 GLY 511 H -0.02 0.06 0.01 -0.55 8.43 7.93 3jt1A1 GLY 511 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.69 3jt1A1 GLY 511 HA3 -0.01 0.12 0.32 -0.51 4.01 3.92 3jt1A1 VAL 512 H -0.03 0.04 -0.21 -0.55 8.24 7.49 3jt1A1 VAL 512 HA -0.02 0.22 0.86 -0.75 4.13 4.43 3jt1A1 VAL 512 HB -0.04 -0.07 -0.09 -0.04 2.12 1.88 3jt1A1 VAL 512 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 3jt1A1 VAL 512 HG23 -0.04 0.06 -0.33 -0.04 0.95 0.59 3jt1A1 LEU 513 H -0.02 0.18 0.03 -0.55 8.37 8.01 3jt1A1 LEU 513 HA -0.02 0.16 0.30 -0.75 4.35 4.04 3jt1A1 LEU 513 HB2 -0.01 0.05 0.03 -0.04 1.64 1.67 3jt1A1 LEU 513 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 3jt1A1 LEU 513 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 3jt1A1 LEU 513 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3jt1A1 LEU 513 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84