============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 13 0.900 26.942 5.344 34.703 -99.200 -91.000 PHE 16 1.000 28.340 -4.355 26.187 -99.200 -91.000 TYR 24 0.840 37.665 4.662 24.158 -99.200 -91.000 HIS 32 0.900 49.628 -14.408 21.633 -99.200 -91.000 HIS 45 0.900 32.617 -0.754 26.061 -99.200 -91.000 HIS 59 0.900 18.602 18.676 19.509 -99.200 -91.000 PHE 66 1.000 31.713 18.668 16.616 -99.200 -91.000 TRP 68 1.040 34.089 12.167 25.900 -99.200 -91.000 TRP6 68 1.020 35.341 10.514 24.762 -99.200 -91.000 TYR 80 0.840 43.928 17.731 23.591 -99.200 -91.000 TRP 101 1.040 27.377 12.956 35.728 -99.200 -91.000 TRP6 101 1.020 28.033 13.485 37.930 -99.200 -91.000 TRP 129 1.040 25.642 28.503 32.066 -99.200 -91.000 TRP6 129 1.020 26.271 26.456 31.089 -99.200 -91.000 TYR 130 0.840 24.221 26.886 42.284 -99.200 -91.000 TRP 136 1.040 19.552 19.515 32.647 -99.200 -91.000 TRP6 136 1.020 17.505 18.598 31.903 -99.200 -91.000 PHE 161 1.000 36.528 25.512 40.935 -99.200 -91.000 TYR 178 0.840 32.461 35.586 29.376 -99.200 -91.000 PHE 181 1.000 38.113 33.917 33.431 -99.200 -91.000 HIS 184 0.900 38.500 38.862 41.973 -99.200 -91.000 HIS 189 0.900 49.993 31.264 35.995 -99.200 -91.000 HIS 202 0.900 27.637 35.579 20.646 -99.200 -91.000 TYR 212 0.840 40.272 35.643 23.438 -99.200 -91.000 TYR 238 0.840 34.073 36.303 15.994 -99.200 -91.000 PHE 239 1.000 42.813 36.756 12.107 -99.200 -91.000 HIS 243 0.900 46.323 31.058 19.788 -99.200 -91.000 PHE 244 1.000 40.177 29.611 25.143 -99.200 -91.000 PHE 256 1.000 46.090 32.343 14.847 -99.200 -91.000 PHE 260 1.000 46.911 29.533 9.901 -99.200 -91.000 TYR 306 0.840 12.258 17.135 19.908 -99.200 -91.000 TYR 327 0.840 9.974 58.261 15.979 -99.200 -91.000 PHE 330 1.000 14.558 62.877 20.639 -99.200 -91.000 HIS 362 0.900 2.732 54.420 27.783 -99.200 -91.000 TYR 367 0.840 4.984 63.563 32.457 -99.200 -91.000 PHE 377 1.000 12.208 64.045 24.960 -99.200 -91.000 PHE 384 1.000 3.327 62.870 27.774 -99.200 -91.000 TYR 388 0.840 0.877 60.769 31.519 -99.200 -91.000 TYR 406 0.840 -6.711 46.174 21.517 -99.200 -91.000 TYR 425 0.840 14.916 48.736 26.143 -99.200 -91.000 PHE 432 1.000 5.817 44.808 29.368 -99.200 -91.000 TYR 441 0.840 -4.419 40.569 32.504 -99.200 -91.000 TYR 443 0.840 3.066 40.996 38.303 -99.200 -91.000 PHE 462 1.000 4.440 31.022 33.934 -99.200 -91.000 PHE 470 1.000 -2.791 35.753 31.380 -99.200 -91.000 PHE 472 1.000 8.989 33.581 34.713 -99.200 -91.000 PHE 494 1.000 6.019 46.277 24.708 -99.200 -91.000 TRP 498 1.040 20.717 48.671 18.489 -99.200 -91.000 TRP6 498 1.020 20.383 49.449 16.283 -99.200 -91.000 TRP 511 1.040 8.154 24.892 19.360 -99.200 -91.000 TRP6 511 1.020 9.795 24.737 17.655 -99.200 -91.000 TYR 520 0.840 -0.729 30.212 19.025 -99.200 -91.000 TYR 522 0.840 1.330 36.535 20.041 -99.200 -91.000 HIS 540 0.900 23.194 44.168 6.094 -99.200 -91.000 HIS 558 0.900 28.908 50.272 13.518 -99.200 -91.000 PHE 559 1.000 24.272 52.535 11.934 -99.200 -91.000 PHE 568 1.000 18.996 58.967 14.736 -99.200 -91.000 HIS 579 0.900 5.402 43.588 1.926 -99.200 -91.000 PHE 582 1.000 11.103 41.645 3.230 -99.200 -91.000 TRP 609 1.040 9.189 34.416 8.487 -99.200 -91.000 TRP6 609 1.020 8.630 34.855 10.740 -99.200 -91.000 HIS 610 0.900 2.094 31.960 4.839 -99.200 -91.000 HIS 611 0.900 5.812 38.913 2.705 -99.200 -91.000 TRP 627 1.040 -5.120 43.858 11.754 -99.200 -91.000 TRP6 627 1.020 -3.576 42.500 10.586 -99.200 -91.000 PHE 633 1.000 2.953 43.277 6.135 -99.200 -91.000 PHE 635 1.000 6.955 41.370 7.773 -99.200 -91.000 HIS 636 0.900 0.878 34.152 9.018 -99.200 -91.000 HIS 640 0.900 5.892 20.945 13.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3iX1 LEU 92 HA 0.02 -0.12 0.20 -0.75 4.35 3.70 1z3iX1 GLY 93 H 0.01 0.10 0.08 -0.55 8.43 8.08 1z3iX1 GLY 93 HA2 0.01 0.16 0.72 -0.51 4.01 4.39 1z3iX1 GLY 93 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1z3iX1 LEU 94 H 0.02 0.05 -0.14 -0.55 8.37 7.76 1z3iX1 LEU 94 HA 0.01 0.14 0.59 -0.75 4.35 4.34 1z3iX1 LEU 94 HB2 0.03 0.01 0.13 -0.04 1.64 1.76 1z3iX1 LEU 94 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 1z3iX1 LEU 94 HG 0.01 -0.11 0.01 -0.04 1.64 1.51 1z3iX1 LEU 94 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1z3iX1 LEU 94 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 1z3iX1 ARG 95 H 0.02 0.31 -0.69 -0.55 8.46 7.54 1z3iX1 ARG 95 HA 0.02 0.17 0.66 -0.75 4.34 4.44 1z3iX1 ARG 95 HB2 0.02 0.01 -0.37 -0.04 1.90 1.51 1z3iX1 ARG 95 HB3 0.01 -0.19 0.05 -0.04 1.80 1.63 1z3iX1 ARG 95 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 1z3iX1 ARG 95 HG3 0.01 0.09 -0.09 -0.04 1.67 1.63 1z3iX1 ARG 95 HD2 0.03 0.01 -0.12 -0.04 3.22 3.10 1z3iX1 ARG 95 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 1z3iX1 ARG 96 H 0.01 0.08 0.02 -0.55 8.46 8.02 1z3iX1 ARG 96 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 1z3iX1 ARG 96 HB2 0.01 0.21 -0.32 -0.04 1.90 1.76 1z3iX1 ARG 96 HB3 0.00 0.01 -0.12 -0.04 1.80 1.65 1z3iX1 ARG 96 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 1z3iX1 ARG 96 HG3 0.01 -0.01 -0.19 -0.04 1.67 1.44 1z3iX1 ARG 96 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 1z3iX1 ARG 96 HD3 0.00 0.02 -0.08 -0.04 3.22 3.13 1z3iX1 ALA 97 H 0.00 0.13 0.07 -0.55 8.40 8.05 1z3iX1 ALA 97 HA -0.00 0.20 0.87 -0.75 4.34 4.65 1z3iX1 ALA 97 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1z3iX1 GLY 98 H -0.01 0.20 0.06 -0.55 8.43 8.13 1z3iX1 GLY 98 HA2 -0.01 0.03 0.25 -0.51 4.01 3.78 1z3iX1 GLY 98 HA3 -0.00 0.15 0.88 -0.51 4.01 4.52 1z3iX1 VAL 99 H -0.00 0.19 0.11 -0.55 8.24 7.99 1z3iX1 VAL 99 HA 0.00 0.09 0.66 -0.75 4.13 4.13 1z3iX1 VAL 99 HB 0.01 0.26 -0.02 -0.04 2.12 2.33 1z3iX1 VAL 99 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 1z3iX1 VAL 99 HG23 0.00 -0.05 -0.28 -0.04 0.95 0.58 1z3iX1 ARG 100 H 0.00 0.09 0.07 -0.55 8.46 8.07 1z3iX1 ARG 100 HA -0.01 0.10 0.65 -0.75 4.34 4.33 1z3iX1 ARG 100 HB2 -0.00 -0.09 0.10 -0.04 1.90 1.87 1z3iX1 ARG 100 HB3 0.01 0.02 0.14 -0.04 1.80 1.93 1z3iX1 ARG 100 HG2 0.00 0.08 -0.11 -0.04 1.67 1.59 1z3iX1 ARG 100 HG3 -0.01 0.02 0.01 -0.04 1.67 1.66 1z3iX1 ARG 100 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 1z3iX1 ARG 100 HD3 -0.00 -0.10 0.02 -0.04 3.22 3.10 1z3iX1 LYS 101 H -0.01 0.35 0.25 -0.55 8.42 8.45 1z3iX1 LYS 101 HA 0.03 0.04 0.67 -0.75 4.32 4.31 1z3iX1 LYS 101 HB2 0.02 -0.05 0.03 -0.04 1.87 1.82 1z3iX1 LYS 101 HB3 0.02 0.04 -0.29 -0.04 1.79 1.52 1z3iX1 LYS 101 HG2 -0.01 0.14 -0.03 -0.04 1.46 1.52 1z3iX1 LYS 101 HG3 -0.03 0.07 -0.29 -0.04 1.46 1.17 1z3iX1 LYS 101 HD2 0.00 -0.11 -0.08 -0.04 1.69 1.46 1z3iX1 LYS 101 HD3 0.00 0.27 -0.08 -0.04 1.68 1.83 1z3iX1 LYS 101 HE2 -0.04 0.04 -0.11 -0.04 2.99 2.84 1z3iX1 LYS 101 HE3 -0.01 -0.10 -0.14 -0.04 2.99 2.70 1z3iX1 ALA 102 H 0.04 0.04 0.13 -0.55 8.40 8.07 1z3iX1 ALA 102 HA -0.01 0.15 0.54 -0.75 4.34 4.27 1z3iX1 ALA 102 HB3 0.02 -0.05 0.09 -0.04 1.41 1.43 1z3iX1 LEU 103 H -0.10 0.15 0.18 -0.55 8.37 8.06 1z3iX1 LEU 103 HA -0.19 0.11 0.26 -0.75 4.35 3.77 1z3iX1 LEU 103 HB2 -0.18 0.09 0.15 -0.04 1.64 1.65 1z3iX1 LEU 103 HB3 -0.25 -0.06 0.10 -0.04 1.64 1.39 1z3iX1 LEU 103 HG -0.93 -0.07 -0.09 -0.04 1.64 0.51 1z3iX1 LEU 103 HD13 -0.20 0.01 0.08 -0.04 0.93 0.78 1z3iX1 LEU 103 HD23 -0.19 0.04 -0.03 -0.04 0.89 0.67 1z3iX1 HIS 104 H -0.08 0.13 -0.36 -0.55 8.41 7.56 1z3iX1 HIS 104 HA -0.03 0.13 0.69 -0.75 4.63 4.67 1z3iX1 HIS 104 HB2 -0.06 0.02 -0.21 -0.04 3.26 2.97 1z3iX1 HIS 104 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.03 1z3iX1 HIS 104 HD2 -0.04 0.21 -0.13 -0.04 6.97 6.97 1z3iX1 HIS 104 HE1 0.08 -0.01 0.00 -0.04 7.75 7.78 1z3iX1 ASP 105 H 0.04 0.12 0.05 -0.55 8.40 8.06 1z3iX1 ASP 105 HA -0.09 0.15 0.31 -0.75 4.63 4.25 1z3iX1 ASP 105 HB2 0.02 0.10 0.11 -0.04 2.71 2.90 1z3iX1 ASP 105 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 1z3iX1 PRO 106 HA -0.37 0.11 0.46 -0.51 4.44 4.12 1z3iX1 PRO 106 HB2 -1.32 0.03 0.09 -0.04 2.28 1.03 1z3iX1 PRO 106 HB3 -0.72 0.03 0.07 -0.04 2.02 1.36 1z3iX1 PRO 106 HG2 -2.23 0.02 -0.00 -0.04 2.03 -0.22 1z3iX1 PRO 106 HG3 -0.93 0.01 0.09 -0.04 2.03 1.16 1z3iX1 PRO 106 HD2 -0.40 0.04 0.17 -0.04 3.68 3.46 1z3iX1 PRO 106 HD3 -0.28 0.25 0.17 -0.04 3.65 3.75 1z3iX1 PHE 107 H -0.25 -0.03 -0.55 -0.55 8.34 6.96 1z3iX1 PHE 107 HA -0.08 0.29 0.85 -0.75 4.62 4.93 1z3iX1 PHE 107 HB2 -0.05 -0.03 -0.05 -0.04 3.15 2.99 1z3iX1 PHE 107 HB3 -0.05 0.01 0.09 -0.04 3.06 3.07 1z3iX1 PHE 107 HD2 -0.07 0.03 -0.07 -0.04 7.28 7.13 1z3iX1 PHE 107 HE2 -0.05 0.02 -0.04 -0.04 7.38 7.28 1z3iX1 PHE 107 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1z3iX1 GLU 108 H -0.03 0.18 -0.15 -0.55 8.60 8.05 1z3iX1 GLU 108 HA 0.03 0.08 0.58 -0.75 4.29 4.22 1z3iX1 GLU 108 HB2 -0.03 0.12 0.05 -0.04 2.09 2.20 1z3iX1 GLU 108 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.83 1z3iX1 GLU 108 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1z3iX1 GLU 108 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1z3iX1 ASP 109 H 0.00 0.09 0.10 -0.55 8.40 8.05 1z3iX1 ASP 109 HA 0.00 0.08 0.21 -0.75 4.63 4.17 1z3iX1 ASP 109 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1z3iX1 ASP 109 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1z3iX1 GLY 110 H -0.03 0.03 -0.21 -0.55 8.43 7.68 1z3iX1 GLY 110 HA2 -0.04 0.22 0.73 -0.51 4.01 4.42 1z3iX1 GLY 110 HA3 -0.04 -0.03 0.26 -0.51 4.01 3.70 1z3iX1 ALA 111 H -0.04 0.48 -0.35 -0.55 8.40 7.94 1z3iX1 ALA 111 HA -0.07 -0.01 0.29 -0.75 4.34 3.79 1z3iX1 ALA 111 HB3 -0.10 0.00 -0.10 -0.04 1.41 1.17 1z3iX1 LEU 112 H -0.09 0.17 0.06 -0.55 8.37 7.96 1z3iX1 LEU 112 HA -0.08 0.19 0.82 -0.75 4.35 4.53 1z3iX1 LEU 112 HB2 -0.08 0.11 -0.00 -0.04 1.64 1.63 1z3iX1 LEU 112 HB3 -0.09 -0.09 0.18 -0.04 1.64 1.60 1z3iX1 LEU 112 HG -0.10 -0.07 -0.19 -0.04 1.64 1.24 1z3iX1 LEU 112 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.77 1z3iX1 LEU 112 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 1z3iX1 VAL 113 H -0.09 0.26 -0.06 -0.55 8.24 7.81 1z3iX1 VAL 113 HA -0.13 0.17 0.82 -0.75 4.13 4.23 1z3iX1 VAL 113 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 1z3iX1 VAL 113 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1z3iX1 VAL 113 HG23 -0.16 0.02 -0.10 -0.04 0.95 0.66 1z3iX1 LEU 114 H -0.27 0.43 0.26 -0.55 8.37 8.25 1z3iX1 LEU 114 HA -0.20 0.09 0.53 -0.75 4.35 4.01 1z3iX1 LEU 114 HB2 -1.05 0.01 -0.06 -0.04 1.64 0.50 1z3iX1 LEU 114 HB3 -1.03 0.00 0.01 -0.04 1.64 0.58 1z3iX1 LEU 114 HG -0.32 0.01 -0.11 -0.04 1.64 1.18 1z3iX1 LEU 114 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.27 1z3iX1 LEU 114 HD23 -0.12 -0.00 -0.24 -0.04 0.89 0.49 1z3iX1 TYR 115 H -0.15 0.31 0.05 -0.55 8.29 7.95 1z3iX1 TYR 115 HA -0.06 0.15 0.65 -0.75 4.56 4.54 1z3iX1 TYR 115 HB2 -0.25 0.10 -0.18 -0.04 3.06 2.69 1z3iX1 TYR 115 HB3 -0.22 -0.18 0.05 -0.04 2.98 2.59 1z3iX1 TYR 115 HD2 0.11 0.00 -0.12 -0.04 7.15 7.10 1z3iX1 TYR 115 HE2 0.03 -0.02 -0.16 -0.04 6.85 6.66 1z3iX1 GLU 116 H -0.48 0.23 0.08 -0.55 8.60 7.88 1z3iX1 GLU 116 HA -0.39 0.15 0.57 -0.75 4.29 3.86 1z3iX1 GLU 116 HB2 -0.12 0.05 0.09 -0.04 2.09 2.07 1z3iX1 GLU 116 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 1z3iX1 GLU 116 HG2 -0.10 -0.05 -0.04 -0.04 2.34 2.11 1z3iX1 GLU 116 HG3 -0.19 0.06 -0.15 -0.04 2.34 2.03 1z3iX1 PRO 117 HA -0.13 0.08 0.36 -0.51 4.44 4.24 1z3iX1 PRO 117 HB2 -0.11 0.02 -0.11 -0.04 2.28 2.04 1z3iX1 PRO 117 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.97 1z3iX1 PRO 117 HG2 -0.25 0.04 -0.07 -0.04 2.03 1.71 1z3iX1 PRO 117 HG3 -0.09 0.01 -0.62 -0.04 2.03 1.30 1z3iX1 PRO 117 HD2 -0.72 0.06 0.09 -0.04 3.68 3.08 1z3iX1 PRO 117 HD3 -0.80 0.07 -0.05 -0.04 3.65 2.82 1z3iX1 PRO 118 HA -0.06 0.01 0.42 -0.51 4.44 4.29 1z3iX1 PRO 118 HB2 0.00 0.11 -0.02 -0.04 2.28 2.32 1z3iX1 PRO 118 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1z3iX1 PRO 118 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1z3iX1 PRO 118 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 1z3iX1 PRO 118 HD2 0.07 0.08 0.20 -0.04 3.68 3.98 1z3iX1 PRO 118 HD3 0.07 0.15 0.18 -0.04 3.65 4.02 1z3iX1 ALA 119 H -0.02 0.04 0.14 -0.55 8.40 8.01 1z3iX1 ALA 119 HA -0.01 0.08 0.49 -0.75 4.34 4.14 1z3iX1 ALA 119 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1z3iX1 ILE 120 H 0.00 0.21 0.20 -0.55 8.25 8.11 1z3iX1 ILE 120 HA 0.01 0.12 0.72 -0.75 4.18 4.28 1z3iX1 ILE 120 HB 0.01 0.15 -0.09 -0.04 1.89 1.91 1z3iX1 ILE 120 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 1z3iX1 ILE 120 HG13 0.02 -0.07 0.08 -0.04 1.21 1.19 1z3iX1 ILE 120 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1z3iX1 ILE 120 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1z3iX1 SER 121 H 0.03 0.11 0.11 -0.55 8.46 8.17 1z3iX1 SER 121 HA 0.02 0.18 0.70 -0.75 4.49 4.64 1z3iX1 SER 121 HB2 0.04 0.02 0.14 -0.04 3.95 4.10 1z3iX1 SER 121 HB3 0.03 0.11 0.11 -0.04 3.93 4.14 1z3iX1 ALA 122 H 0.03 0.18 0.16 -0.55 8.40 8.23 1z3iX1 ALA 122 HA 0.02 0.15 0.37 -0.75 4.34 4.13 1z3iX1 ALA 122 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1z3iX1 HIS 123 H 0.13 0.05 -0.15 -0.55 8.41 7.89 1z3iX1 HIS 123 HA 0.00 0.10 0.33 -0.75 4.63 4.31 1z3iX1 HIS 123 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 1z3iX1 HIS 123 HB3 0.00 -0.06 0.07 -0.04 3.20 3.16 1z3iX1 HIS 123 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 1z3iX1 HIS 123 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1z3iX1 ASP 124 H 0.10 0.01 -0.19 -0.55 8.40 7.77 1z3iX1 ASP 124 HA -0.03 0.04 0.39 -0.75 4.63 4.28 1z3iX1 ASP 124 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1z3iX1 ASP 124 HB3 0.02 0.07 0.00 -0.04 2.70 2.75 1z3iX1 LEU 125 H 0.00 0.52 -0.21 -0.55 8.37 8.13 1z3iX1 LEU 125 HA -0.01 0.03 0.31 -0.75 4.35 3.92 1z3iX1 LEU 125 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1z3iX1 LEU 125 HB3 -0.00 0.11 0.12 -0.04 1.64 1.83 1z3iX1 LEU 125 HG -0.00 0.04 -0.25 -0.04 1.64 1.39 1z3iX1 LEU 125 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1z3iX1 LEU 125 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1z3iX1 ILE 126 H -0.05 0.36 -0.18 -0.55 8.25 7.83 1z3iX1 ILE 126 HA -0.03 0.05 0.39 -0.75 4.18 3.84 1z3iX1 ILE 126 HB -0.10 0.04 0.13 -0.04 1.89 1.92 1z3iX1 ILE 126 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 1z3iX1 ILE 126 HG13 -0.02 0.15 0.07 -0.04 1.21 1.37 1z3iX1 ILE 126 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1z3iX1 ILE 126 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.77 1z3iX1 LYS 127 H -0.14 0.26 -0.10 -0.55 8.42 7.89 1z3iX1 LYS 127 HA -0.07 0.03 0.53 -0.75 4.32 4.06 1z3iX1 LYS 127 HB2 -0.06 -0.06 0.03 -0.04 1.87 1.74 1z3iX1 LYS 127 HB3 -0.15 -0.07 0.08 -0.04 1.79 1.61 1z3iX1 LYS 127 HG2 -0.19 0.11 0.16 -0.04 1.46 1.49 1z3iX1 LYS 127 HG3 -0.06 0.11 0.08 -0.04 1.46 1.55 1z3iX1 LYS 127 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 1z3iX1 LYS 127 HD3 -0.03 -0.09 -0.04 -0.04 1.68 1.48 1z3iX1 LYS 127 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1z3iX1 LYS 127 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 1z3iX1 ALA 128 H -0.04 0.59 -0.08 -0.55 8.40 8.32 1z3iX1 ALA 128 HA -0.02 -0.11 0.29 -0.75 4.34 3.75 1z3iX1 ALA 128 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 1z3iX1 ASP 129 H -0.01 0.05 0.15 -0.55 8.40 8.04 1z3iX1 ASP 129 HA -0.01 0.13 0.73 -0.75 4.63 4.73 1z3iX1 ASP 129 HB2 -0.01 -0.09 0.01 -0.04 2.71 2.59 1z3iX1 ASP 129 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1z3iX1 LYS 130 H -0.01 0.19 0.20 -0.55 8.42 8.25 1z3iX1 LYS 130 HA 0.00 0.11 0.24 -0.75 4.32 3.92 1z3iX1 LYS 130 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 1z3iX1 LYS 130 HB3 0.00 0.02 0.06 -0.04 1.79 1.84 1z3iX1 LYS 130 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1z3iX1 LYS 130 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 1z3iX1 LYS 130 HD2 -0.01 0.10 0.11 -0.04 1.69 1.85 1z3iX1 LYS 130 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.64 1z3iX1 LYS 130 HE2 -0.00 -0.12 0.01 -0.04 2.99 2.83 1z3iX1 LYS 130 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1z3iX1 GLU 131 H -0.00 0.01 -0.44 -0.55 8.60 7.63 1z3iX1 GLU 131 HA -0.00 0.20 0.62 -0.75 4.29 4.36 1z3iX1 GLU 131 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 1z3iX1 GLU 131 HB3 -0.01 0.07 0.16 -0.04 1.99 2.17 1z3iX1 GLU 131 HG2 -0.00 -0.09 -0.01 -0.04 2.34 2.20 1z3iX1 GLU 131 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1z3iX1 LYS 132 H -0.00 0.22 -0.39 -0.55 8.42 7.70 1z3iX1 LYS 132 HA -0.00 0.20 0.78 -0.75 4.32 4.54 1z3iX1 LYS 132 HB2 -0.00 -0.12 -0.11 -0.04 1.87 1.60 1z3iX1 LYS 132 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1z3iX1 LYS 132 HG2 -0.00 0.02 0.10 -0.04 1.46 1.54 1z3iX1 LYS 132 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1z3iX1 LYS 132 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 1z3iX1 LYS 132 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1z3iX1 LYS 132 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1z3iX1 LYS 132 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1z3iX1 LEU 133 H 0.00 0.06 -0.07 -0.55 8.37 7.82 1z3iX1 LEU 133 HA 0.01 0.02 0.42 -0.75 4.35 4.05 1z3iX1 LEU 133 HB2 0.01 0.08 0.11 -0.04 1.64 1.79 1z3iX1 LEU 133 HB3 0.01 0.10 0.01 -0.04 1.64 1.72 1z3iX1 LEU 133 HG 0.00 -0.04 -0.06 -0.04 1.64 1.50 1z3iX1 LEU 133 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1z3iX1 LEU 133 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1z3iX1 PRO 134 HA 0.04 0.28 0.50 -0.51 4.44 4.74 1z3iX1 PRO 134 HB2 0.14 -0.08 -0.02 -0.04 2.28 2.28 1z3iX1 PRO 134 HB3 0.18 -0.01 0.07 -0.04 2.02 2.22 1z3iX1 PRO 134 HG2 0.08 -0.02 0.08 -0.04 2.03 2.14 1z3iX1 PRO 134 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 1z3iX1 PRO 134 HD2 0.03 0.04 0.18 -0.04 3.68 3.88 1z3iX1 PRO 134 HD3 0.03 0.14 0.24 -0.04 3.65 4.02 1z3iX1 VAL 135 H 0.07 0.49 0.34 -0.55 8.24 8.59 1z3iX1 VAL 135 HA 0.01 0.06 0.78 -0.75 4.13 4.22 1z3iX1 VAL 135 HB 0.02 0.14 -0.15 -0.04 2.12 2.08 1z3iX1 VAL 135 HG13 0.01 0.07 -0.11 -0.04 0.97 0.89 1z3iX1 VAL 135 HG23 0.03 -0.03 -0.23 -0.04 0.95 0.68 1z3iX1 HIS 136 H 0.05 0.05 0.15 -0.55 8.41 8.11 1z3iX1 HIS 136 HA 0.11 0.16 0.45 -0.75 4.63 4.59 1z3iX1 HIS 136 HB2 -0.10 -0.09 0.10 -0.04 3.26 3.13 1z3iX1 HIS 136 HB3 -0.11 0.07 0.04 -0.04 3.20 3.15 1z3iX1 HIS 136 HD2 -0.13 0.11 0.16 -0.04 6.97 7.06 1z3iX1 HIS 136 HE1 0.15 -0.01 0.03 -0.04 7.75 7.87 1z3iX1 VAL 137 H 0.12 0.38 0.26 -0.55 8.24 8.45 1z3iX1 VAL 137 HA -0.05 0.14 0.79 -0.75 4.13 4.26 1z3iX1 VAL 137 HB -0.40 -0.07 0.04 -0.04 2.12 1.64 1z3iX1 VAL 137 HG13 -0.33 0.00 -0.21 -0.04 0.97 0.40 1z3iX1 VAL 137 HG23 0.01 0.05 -0.25 -0.04 0.95 0.71 1z3iX1 VAL 138 H -0.06 0.26 0.02 -0.55 8.24 7.91 1z3iX1 VAL 138 HA -0.12 0.21 0.95 -0.75 4.13 4.42 1z3iX1 VAL 138 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 1z3iX1 VAL 138 HG13 -0.07 0.03 -0.42 -0.04 0.97 0.48 1z3iX1 VAL 138 HG23 -0.14 -0.02 -0.39 -0.04 0.95 0.36 1z3iX1 VAL 139 H -0.11 0.54 0.22 -0.55 8.24 8.35 1z3iX1 VAL 139 HA -0.02 0.02 0.32 -0.75 4.13 3.69 1z3iX1 VAL 139 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 1z3iX1 VAL 139 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1z3iX1 VAL 139 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 1z3iX1 ASP 140 H 0.07 0.14 0.15 -0.55 8.40 8.21 1z3iX1 ASP 140 HA -0.83 0.16 0.46 -0.75 4.63 3.66 1z3iX1 ASP 140 HB2 0.35 0.13 0.13 -0.04 2.71 3.27 1z3iX1 ASP 140 HB3 0.22 -0.12 0.08 -0.04 2.70 2.84 1z3iX1 PRO 141 HA -0.10 0.06 0.42 -0.51 4.44 4.30 1z3iX1 PRO 141 HB2 -0.08 0.03 -0.00 -0.04 2.28 2.19 1z3iX1 PRO 141 HB3 -0.07 0.03 0.04 -0.04 2.02 1.98 1z3iX1 PRO 141 HG2 -0.09 0.04 0.06 -0.04 2.03 2.00 1z3iX1 PRO 141 HG3 -0.11 0.07 0.04 -0.04 2.03 1.99 1z3iX1 PRO 141 HD2 -0.55 0.10 0.19 -0.04 3.68 3.38 1z3iX1 PRO 141 HD3 -0.61 0.23 0.15 -0.04 3.65 3.38 1z3iX1 VAL 142 H -0.07 0.11 -0.32 -0.55 8.24 7.42 1z3iX1 VAL 142 HA -0.03 0.07 0.30 -0.75 4.13 3.72 1z3iX1 VAL 142 HB -0.05 -0.01 -0.04 -0.04 2.12 1.97 1z3iX1 VAL 142 HG13 -0.03 0.03 -0.00 -0.04 0.97 0.93 1z3iX1 VAL 142 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 1z3iX1 LEU 143 H -0.05 0.27 -0.39 -0.55 8.37 7.65 1z3iX1 LEU 143 HA -0.12 0.19 0.65 -0.75 4.35 4.31 1z3iX1 LEU 143 HB2 -0.04 0.06 -0.00 -0.04 1.64 1.62 1z3iX1 LEU 143 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1z3iX1 LEU 143 HG -0.05 -0.06 -0.11 -0.04 1.64 1.39 1z3iX1 LEU 143 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1z3iX1 LEU 143 HD23 -0.12 0.03 -0.26 -0.04 0.89 0.49 1z3iX1 SER 144 H -0.08 0.52 -0.00 -0.55 8.46 8.35 1z3iX1 SER 144 HA -0.12 0.01 0.28 -0.75 4.49 3.90 1z3iX1 SER 144 HB2 -0.09 0.04 0.03 -0.04 3.95 3.90 1z3iX1 SER 144 HB3 -0.09 -0.03 -0.03 -0.04 3.93 3.75 1z3iX1 LYS 145 H -0.08 0.49 -0.37 -0.55 8.42 7.91 1z3iX1 LYS 145 HA -0.07 0.02 0.34 -0.75 4.32 3.85 1z3iX1 LYS 145 HB2 -0.04 -0.09 0.05 -0.04 1.87 1.75 1z3iX1 LYS 145 HB3 -0.05 0.13 0.06 -0.04 1.79 1.89 1z3iX1 LYS 145 HG2 -0.04 0.19 -0.18 -0.04 1.46 1.39 1z3iX1 LYS 145 HG3 -0.03 -0.04 -0.49 -0.04 1.46 0.86 1z3iX1 LYS 145 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 1z3iX1 LYS 145 HD3 -0.02 -0.09 -0.05 -0.04 1.68 1.48 1z3iX1 LYS 145 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1z3iX1 LYS 145 HE3 0.01 0.11 0.06 -0.04 2.99 3.13 1z3iX1 VAL 146 H -0.13 0.41 -0.72 -0.55 8.24 7.24 1z3iX1 VAL 146 HA -0.09 0.15 0.59 -0.75 4.13 4.03 1z3iX1 VAL 146 HB -0.06 0.08 -0.07 -0.04 2.12 2.03 1z3iX1 VAL 146 HG13 -0.43 0.02 -0.06 -0.04 0.97 0.47 1z3iX1 VAL 146 HG23 0.10 -0.02 -0.01 -0.04 0.95 0.98 1z3iX1 LEU 147 H -0.17 0.33 -0.15 -0.55 8.37 7.83 1z3iX1 LEU 147 HA -0.27 0.01 0.68 -0.75 4.35 4.01 1z3iX1 LEU 147 HB2 -0.17 0.08 0.01 -0.04 1.64 1.53 1z3iX1 LEU 147 HB3 -0.21 -0.12 -0.17 -0.04 1.64 1.10 1z3iX1 LEU 147 HG -0.21 0.29 -0.13 -0.04 1.64 1.55 1z3iX1 LEU 147 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1z3iX1 LEU 147 HD23 -0.28 -0.02 -0.20 -0.04 0.89 0.35 1z3iX1 ARG 148 H -0.29 0.07 0.13 -0.55 8.46 7.82 1z3iX1 ARG 148 HA -0.27 0.25 0.54 -0.75 4.34 4.10 1z3iX1 ARG 148 HB2 -0.34 -0.15 0.07 -0.04 1.90 1.45 1z3iX1 ARG 148 HB3 -0.31 0.03 0.11 -0.04 1.80 1.59 1z3iX1 ARG 148 HG2 -0.28 0.06 0.03 -0.04 1.67 1.44 1z3iX1 ARG 148 HG3 -0.33 -0.03 0.02 -0.04 1.67 1.29 1z3iX1 ARG 148 HD2 -1.40 -0.00 0.01 -0.04 3.22 1.79 1z3iX1 ARG 148 HD3 -0.46 0.08 -0.03 -0.04 3.22 2.76 1z3iX1 PRO 149 HA -0.08 0.13 0.40 -0.51 4.44 4.39 1z3iX1 PRO 149 HB2 0.04 -0.06 0.10 -0.04 2.28 2.32 1z3iX1 PRO 149 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1z3iX1 PRO 149 HG2 -0.03 0.09 0.08 -0.04 2.03 2.13 1z3iX1 PRO 149 HG3 -0.07 0.11 0.09 -0.04 2.03 2.12 1z3iX1 PRO 149 HD2 -0.17 0.08 0.18 -0.04 3.68 3.74 1z3iX1 PRO 149 HD3 -0.19 0.23 0.19 -0.04 3.65 3.84 1z3iX1 HIS 150 H 0.14 0.18 -0.14 -0.55 8.41 8.05 1z3iX1 HIS 150 HA -0.01 0.08 0.32 -0.75 4.63 4.26 1z3iX1 HIS 150 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 1z3iX1 HIS 150 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 1z3iX1 HIS 150 HD2 -0.01 -0.04 -0.18 -0.04 6.97 6.69 1z3iX1 HIS 150 HE1 0.12 0.05 -0.03 -0.04 7.75 7.84 1z3iX1 GLN 151 H -0.65 0.14 -0.48 -0.55 8.47 6.92 1z3iX1 GLN 151 HA -0.21 -0.01 0.40 -0.75 4.36 3.78 1z3iX1 GLN 151 HB2 -0.35 0.12 0.06 -0.04 2.15 1.94 1z3iX1 GLN 151 HB3 -0.26 -0.01 0.02 -0.04 2.02 1.73 1z3iX1 GLN 151 HG2 -0.30 0.09 0.06 -0.04 2.40 2.21 1z3iX1 GLN 151 HG3 -1.29 -0.12 -0.00 -0.04 2.39 0.94 1z3iX1 GLN 151 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1z3iX1 GLN 151 HE22 -0.07 0.21 0.10 -0.04 7.69 7.89 1z3iX1 ARG 152 H -0.15 0.53 -0.19 -0.55 8.46 8.09 1z3iX1 ARG 152 HA -0.08 0.03 0.45 -0.75 4.34 3.98 1z3iX1 ARG 152 HB2 -0.06 0.11 0.12 -0.04 1.90 2.03 1z3iX1 ARG 152 HB3 -0.05 -0.03 -0.05 -0.04 1.80 1.63 1z3iX1 ARG 152 HG2 -0.10 -0.04 -0.05 -0.04 1.67 1.44 1z3iX1 ARG 152 HG3 -0.12 0.13 -0.20 -0.04 1.67 1.44 1z3iX1 ARG 152 HD2 -0.08 -0.04 -0.09 -0.04 3.22 2.97 1z3iX1 ARG 152 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.02 1z3iX1 GLU 153 H -0.02 0.50 -0.13 -0.55 8.60 8.40 1z3iX1 GLU 153 HA 0.04 0.07 0.43 -0.75 4.29 4.08 1z3iX1 GLU 153 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1z3iX1 GLU 153 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 1z3iX1 GLU 153 HG2 0.02 0.06 -0.03 -0.04 2.34 2.34 1z3iX1 GLU 153 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1z3iX1 GLY 154 H 0.01 0.49 -0.19 -0.55 8.43 8.19 1z3iX1 GLY 154 HA2 0.10 -0.00 0.36 -0.51 4.01 3.95 1z3iX1 GLY 154 HA3 0.05 0.02 0.28 -0.51 4.01 3.85 1z3iX1 VAL 155 H 0.02 0.57 -0.05 -0.55 8.24 8.24 1z3iX1 VAL 155 HA 0.11 -0.02 0.40 -0.75 4.13 3.86 1z3iX1 VAL 155 HB 0.00 0.13 0.07 -0.04 2.12 2.28 1z3iX1 VAL 155 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1z3iX1 VAL 155 HG23 -0.01 0.06 0.08 -0.04 0.95 1.04 1z3iX1 LYS 156 H 0.08 0.41 -0.44 -0.55 8.42 7.91 1z3iX1 LYS 156 HA 0.12 0.03 0.39 -0.75 4.32 4.10 1z3iX1 LYS 156 HB2 0.09 0.12 0.15 -0.04 1.87 2.20 1z3iX1 LYS 156 HB3 0.10 -0.02 -0.04 -0.04 1.79 1.79 1z3iX1 LYS 156 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 1z3iX1 LYS 156 HG3 0.01 0.13 -0.04 -0.04 1.46 1.53 1z3iX1 LYS 156 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1z3iX1 LYS 156 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1z3iX1 LYS 156 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1z3iX1 LYS 156 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1z3iX1 PHE 157 H 0.26 0.54 -0.08 -0.55 8.34 8.51 1z3iX1 PHE 157 HA 0.07 0.04 0.38 -0.75 4.62 4.36 1z3iX1 PHE 157 HB2 0.05 0.05 0.11 -0.04 3.15 3.31 1z3iX1 PHE 157 HB3 0.05 0.01 0.15 -0.04 3.06 3.22 1z3iX1 PHE 157 HD2 0.04 -0.03 -0.16 -0.04 7.28 7.09 1z3iX1 PHE 157 HE2 0.02 0.08 -0.13 -0.04 7.38 7.30 1z3iX1 PHE 157 HZ 0.01 0.07 -0.39 -0.04 7.32 6.96 1z3iX1 LEU 158 H 0.27 0.72 -0.05 -0.55 8.37 8.76 1z3iX1 LEU 158 HA 0.14 -0.01 0.35 -0.75 4.35 4.08 1z3iX1 LEU 158 HB2 0.18 0.09 0.11 -0.04 1.64 1.98 1z3iX1 LEU 158 HB3 0.14 -0.03 -0.07 -0.04 1.64 1.64 1z3iX1 LEU 158 HG 0.20 0.10 -0.05 -0.04 1.64 1.85 1z3iX1 LEU 158 HD13 0.13 -0.03 -0.19 -0.04 0.93 0.80 1z3iX1 LEU 158 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.91 1z3iX1 TRP 159 H 0.29 0.64 -0.14 -0.55 7.97 8.22 1z3iX1 TRP 159 HA 0.00 -0.01 0.26 -0.75 4.62 4.11 1z3iX1 TRP 159 HB2 0.02 0.02 0.10 -0.04 3.23 3.33 1z3iX1 TRP 159 HB3 0.01 0.09 0.11 -0.04 3.23 3.39 1z3iX1 TRP 159 HD1 0.01 -0.02 -0.03 -0.04 7.22 7.13 1z3iX1 TRP 159 HE1 -0.03 0.05 -0.12 -0.04 10.20 10.06 1z3iX1 TRP 159 HE3 0.02 0.07 -0.26 -0.04 7.59 7.38 1z3iX1 TRP 159 HZ2 -0.12 -0.02 -0.07 -0.04 7.44 7.19 1z3iX1 TRP 159 HZ3 0.11 0.04 -0.05 -0.04 7.13 7.19 1z3iX1 TRP 159 HH2 -0.14 -0.02 -0.06 -0.04 7.19 6.93 1z3iX1 ASP 160 H 0.21 0.67 -0.17 -0.55 8.40 8.56 1z3iX1 ASP 160 HA 0.03 0.01 0.38 -0.75 4.63 4.31 1z3iX1 ASP 160 HB2 -0.11 0.16 0.17 -0.04 2.71 2.89 1z3iX1 ASP 160 HB3 -0.12 -0.11 -0.09 -0.04 2.70 2.34 1z3iX1 CYS 161 H -0.22 0.56 -0.21 -0.55 8.50 8.08 1z3iX1 CYS 161 HA -0.26 -0.11 0.43 -0.75 4.58 3.87 1z3iX1 CYS 161 HB2 -0.16 0.07 0.18 -0.04 2.97 3.02 1z3iX1 CYS 161 HB3 -0.14 0.10 -0.18 -0.04 2.97 2.70 1z3iX1 VAL 162 H -0.16 0.66 -0.03 -0.55 8.24 8.16 1z3iX1 VAL 162 HA -0.06 0.09 0.20 -0.75 4.13 3.60 1z3iX1 VAL 162 HB -0.08 0.22 0.06 -0.04 2.12 2.27 1z3iX1 VAL 162 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.62 1z3iX1 VAL 162 HG23 -0.03 -0.04 -0.08 -0.04 0.95 0.77 1z3iX1 THR 163 H -0.37 0.31 -0.48 -0.55 8.28 7.20 1z3iX1 THR 163 HA -0.11 0.19 0.96 -0.75 4.39 4.67 1z3iX1 THR 163 HB -0.50 -0.05 0.18 -0.04 4.32 3.91 1z3iX1 THR 163 HG23 -1.19 0.02 -0.04 -0.04 1.22 -0.03 1z3iX1 GLY 164 H -0.25 0.48 -0.09 -0.55 8.43 8.02 1z3iX1 GLY 164 HA2 -0.47 0.40 0.49 -0.51 4.01 3.92 1z3iX1 GLY 164 HA3 -0.44 -0.11 0.34 -0.51 4.01 3.29 1z3iX1 ARG 165 H -0.20 0.44 -0.08 -0.55 8.46 8.06 1z3iX1 ARG 165 HA -0.07 0.12 0.80 -0.75 4.34 4.44 1z3iX1 ARG 165 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 1z3iX1 ARG 165 HB3 0.04 -0.06 0.08 -0.04 1.80 1.82 1z3iX1 ARG 165 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.52 1z3iX1 ARG 165 HG3 -0.19 0.06 -0.13 -0.04 1.67 1.37 1z3iX1 ARG 165 HD2 0.33 0.01 -0.02 -0.04 3.22 3.51 1z3iX1 ARG 165 HD3 0.24 -0.04 0.02 -0.04 3.22 3.40 1z3iX1 ARG 166 H -0.17 0.26 -0.06 -0.55 8.46 7.93 1z3iX1 ARG 166 HA -0.09 0.14 0.75 -0.75 4.34 4.39 1z3iX1 ARG 166 HB2 -0.25 -0.04 -0.11 -0.04 1.90 1.46 1z3iX1 ARG 166 HB3 -0.24 -0.04 0.05 -0.04 1.80 1.53 1z3iX1 ARG 166 HG2 -0.12 0.03 -0.22 -0.04 1.67 1.32 1z3iX1 ARG 166 HG3 -0.09 -0.05 0.00 -0.04 1.67 1.49 1z3iX1 ARG 166 HD2 -0.50 -0.07 -0.01 -0.04 3.22 2.60 1z3iX1 ARG 166 HD3 -0.60 0.01 0.03 -0.04 3.22 2.62 1z3iX1 ILE 167 H -0.17 0.19 0.04 -0.55 8.25 7.75 1z3iX1 ILE 167 HA -0.08 0.13 0.78 -0.75 4.18 4.25 1z3iX1 ILE 167 HB -0.16 -0.02 0.13 -0.04 1.89 1.80 1z3iX1 ILE 167 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.36 1z3iX1 ILE 167 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 1z3iX1 ILE 167 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 1z3iX1 ILE 167 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1z3iX1 GLU 168 H -0.09 0.12 -0.08 -0.55 8.60 8.01 1z3iX1 GLU 168 HA -0.18 0.37 0.51 -0.75 4.29 4.24 1z3iX1 GLU 168 HB2 -0.07 0.01 0.11 -0.04 2.09 2.09 1z3iX1 GLU 168 HB3 -0.06 0.06 0.07 -0.04 1.99 2.02 1z3iX1 GLU 168 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1z3iX1 GLU 168 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.21 1z3iX1 ASN 169 H -0.27 0.24 0.26 -0.55 8.53 8.21 1z3iX1 ASN 169 HA -0.11 0.00 0.34 -0.75 4.76 4.23 1z3iX1 ASN 169 HB2 -0.07 0.30 0.17 -0.04 2.88 3.24 1z3iX1 ASN 169 HB3 -0.02 0.04 0.20 -0.04 2.79 2.96 1z3iX1 ASN 169 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 1z3iX1 ASN 169 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.66 1z3iX1 SER 170 H -0.47 0.51 -0.16 -0.55 8.46 7.79 1z3iX1 SER 170 HA -0.22 0.03 0.84 -0.75 4.49 4.38 1z3iX1 SER 170 HB2 -0.14 -0.06 -0.13 -0.04 3.95 3.57 1z3iX1 SER 170 HB3 -0.20 0.10 -0.03 -0.04 3.93 3.76 1z3iX1 TYR 171 H -0.07 0.12 0.19 -0.55 8.29 7.97 1z3iX1 TYR 171 HA -0.15 0.33 0.90 -0.75 4.56 4.88 1z3iX1 TYR 171 HB2 -0.14 0.18 0.08 -0.04 3.06 3.14 1z3iX1 TYR 171 HB3 -0.15 0.10 0.19 -0.04 2.98 3.08 1z3iX1 TYR 171 HD2 -0.14 0.09 -0.17 -0.04 7.15 6.88 1z3iX1 TYR 171 HE2 -0.11 0.08 -0.23 -0.04 6.85 6.55 1z3iX1 GLY 172 H -0.14 0.11 0.02 -0.55 8.43 7.88 1z3iX1 GLY 172 HA2 -0.09 0.26 1.14 -0.51 4.01 4.82 1z3iX1 GLY 172 HA3 -0.12 0.36 0.47 -0.51 4.01 4.21 1z3iX1 CYS 173 H -0.00 0.44 0.41 -0.55 8.50 8.80 1z3iX1 CYS 173 HA 0.07 0.28 0.89 -0.75 4.58 5.06 1z3iX1 CYS 173 HB2 0.01 0.08 -0.17 -0.04 2.97 2.86 1z3iX1 CYS 173 HB3 0.06 -0.05 0.11 -0.04 2.97 3.05 1z3iX1 ILE 174 H 0.12 0.64 0.25 -0.55 8.25 8.71 1z3iX1 ILE 174 HA 0.08 0.27 1.11 -0.75 4.18 4.90 1z3iX1 ILE 174 HB 0.05 0.01 0.12 -0.04 1.89 2.02 1z3iX1 ILE 174 HG12 0.05 -0.04 -0.10 -0.04 1.49 1.37 1z3iX1 ILE 174 HG13 0.05 -0.01 -0.22 -0.04 1.21 0.99 1z3iX1 ILE 174 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.64 1z3iX1 ILE 174 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1z3iX1 MET 175 H 0.09 0.64 0.23 -0.55 8.47 8.89 1z3iX1 MET 175 HA 0.04 0.14 0.90 -0.75 4.52 4.84 1z3iX1 MET 175 HB2 0.11 0.05 0.03 -0.04 2.15 2.30 1z3iX1 MET 175 HB3 0.10 -0.13 0.15 -0.04 2.03 2.11 1z3iX1 MET 175 HG2 0.06 0.05 0.05 -0.04 2.63 2.75 1z3iX1 MET 175 HG3 0.13 0.06 -0.06 -0.04 2.56 2.65 1z3iX1 MET 175 HE3 0.07 -0.03 -0.09 -0.04 2.10 2.00 1z3iX1 ALA 176 H -0.03 0.87 0.31 -0.55 8.40 9.01 1z3iX1 ALA 176 HA 0.02 0.34 0.97 -0.75 4.34 4.92 1z3iX1 ALA 176 HB3 -0.03 -0.02 -0.15 -0.04 1.41 1.17 1z3iX1 ASP 177 H 0.01 -0.00 -0.13 -0.55 8.40 7.73 1z3iX1 ASP 177 HA -0.01 -0.06 0.66 -0.75 4.63 4.46 1z3iX1 ASP 177 HB2 0.04 -0.09 0.01 -0.04 2.71 2.62 1z3iX1 ASP 177 HB3 0.02 0.13 0.01 -0.04 2.70 2.81 1z3iX1 GLU 178 H -0.00 0.42 0.29 -0.55 8.60 8.76 1z3iX1 GLU 178 HA 0.01 0.11 0.55 -0.75 4.29 4.21 1z3iX1 GLU 178 HB2 0.01 0.03 0.26 -0.04 2.09 2.34 1z3iX1 GLU 178 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1z3iX1 GLU 178 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 1z3iX1 GLU 178 HG3 0.02 0.08 0.10 -0.04 2.34 2.51 1z3iX1 MET 179 H 0.04 0.10 0.10 -0.55 8.47 8.16 1z3iX1 MET 179 HA 0.05 -0.02 0.46 -0.75 4.52 4.25 1z3iX1 MET 179 HB2 0.06 0.09 -0.13 -0.04 2.15 2.12 1z3iX1 MET 179 HB3 0.06 -0.00 0.05 -0.04 2.03 2.09 1z3iX1 MET 179 HG2 0.04 0.03 0.05 -0.04 2.63 2.72 1z3iX1 MET 179 HG3 0.05 0.00 0.01 -0.04 2.56 2.58 1z3iX1 MET 179 HE3 0.08 0.02 -0.08 -0.04 2.10 2.08 1z3iX1 GLY 180 H 0.04 -0.05 0.19 -0.55 8.43 8.07 1z3iX1 GLY 180 HA2 0.05 0.08 0.35 -0.51 4.01 3.98 1z3iX1 GLY 180 HA3 0.07 0.29 0.78 -0.51 4.01 4.64 1z3iX1 LEU 181 H 0.04 0.18 -0.10 -0.55 8.37 7.94 1z3iX1 LEU 181 HA 0.06 0.28 0.77 -0.75 4.35 4.70 1z3iX1 LEU 181 HB2 0.09 -0.02 -0.09 -0.04 1.64 1.57 1z3iX1 LEU 181 HB3 -0.09 0.00 0.02 -0.04 1.64 1.53 1z3iX1 LEU 181 HG -0.00 0.26 -0.21 -0.04 1.64 1.64 1z3iX1 LEU 181 HD13 -0.13 -0.01 -0.29 -0.04 0.93 0.46 1z3iX1 LEU 181 HD23 -0.07 -0.05 -0.48 -0.04 0.89 0.24 1z3iX1 GLY 182 H 0.05 -0.03 -0.35 -0.55 8.43 7.55 1z3iX1 GLY 182 HA2 0.03 -0.04 0.29 -0.51 4.01 3.77 1z3iX1 GLY 182 HA3 0.03 0.21 0.31 -0.51 4.01 4.05 1z3iX1 LYS 183 H 0.01 0.03 0.07 -0.55 8.42 7.97 1z3iX1 LYS 183 HA 0.05 0.22 0.48 -0.75 4.32 4.31 1z3iX1 LYS 183 HB2 0.10 0.10 0.03 -0.04 1.87 2.06 1z3iX1 LYS 183 HB3 0.06 0.00 0.05 -0.04 1.79 1.86 1z3iX1 LYS 183 HG2 -0.06 -0.18 0.05 -0.04 1.46 1.23 1z3iX1 LYS 183 HG3 0.09 0.08 -0.26 -0.04 1.46 1.34 1z3iX1 LYS 183 HD2 0.17 0.05 -0.03 -0.04 1.69 1.84 1z3iX1 LYS 183 HD3 0.09 0.03 -0.00 -0.04 1.68 1.75 1z3iX1 LYS 183 HE2 0.17 0.07 -0.03 -0.04 2.99 3.15 1z3iX1 LYS 183 HE3 0.21 -0.05 0.00 -0.04 2.99 3.11 1z3iX1 THR 184 H -0.13 0.00 -0.09 -0.55 8.28 7.51 1z3iX1 THR 184 HA -0.34 0.10 0.26 -0.75 4.39 3.66 1z3iX1 THR 184 HB -0.33 0.16 -0.13 -0.04 4.32 3.97 1z3iX1 THR 184 HG23 -1.53 0.02 -0.07 -0.04 1.22 -0.40 1z3iX1 LEU 185 H -0.05 0.01 -0.33 -0.55 8.37 7.45 1z3iX1 LEU 185 HA -0.36 0.13 0.34 -0.75 4.35 3.71 1z3iX1 LEU 185 HB2 -0.44 0.02 0.02 -0.04 1.64 1.19 1z3iX1 LEU 185 HB3 -0.26 0.04 0.03 -0.04 1.64 1.41 1z3iX1 LEU 185 HG -0.51 -0.00 -0.28 -0.04 1.64 0.80 1z3iX1 LEU 185 HD13 -1.64 0.01 -0.04 -0.04 0.93 -0.78 1z3iX1 LEU 185 HD23 -0.81 0.03 -0.07 -0.04 0.89 -0.00 1z3iX1 GLN 186 H -0.07 0.30 -0.25 -0.55 8.47 7.91 1z3iX1 GLN 186 HA -0.07 0.10 0.39 -0.75 4.36 4.03 1z3iX1 GLN 186 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1z3iX1 GLN 186 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 1z3iX1 GLN 186 HG2 -0.06 0.08 0.11 -0.04 2.40 2.49 1z3iX1 GLN 186 HG3 -0.10 0.04 0.08 -0.04 2.39 2.38 1z3iX1 GLN 186 HE21 0.09 -0.12 -0.17 -0.04 6.97 6.73 1z3iX1 GLN 186 HE22 0.03 0.35 -0.10 -0.04 7.69 7.92 1z3iX1 CYS 187 H 0.10 0.43 -0.29 -0.55 8.50 8.19 1z3iX1 CYS 187 HA 0.16 0.05 0.34 -0.75 4.58 4.38 1z3iX1 CYS 187 HB2 0.40 0.06 0.11 -0.04 2.97 3.51 1z3iX1 CYS 187 HB3 0.37 -0.01 -0.11 -0.04 2.97 3.19 1z3iX1 ILE 188 H 0.15 0.68 -0.07 -0.55 8.25 8.46 1z3iX1 ILE 188 HA 0.22 0.01 0.40 -0.75 4.18 4.06 1z3iX1 ILE 188 HB 0.08 0.08 0.06 -0.04 1.89 2.07 1z3iX1 ILE 188 HG12 0.31 -0.02 -0.07 -0.04 1.49 1.67 1z3iX1 ILE 188 HG13 0.38 -0.03 0.00 -0.04 1.21 1.52 1z3iX1 ILE 188 HG23 0.14 0.01 -0.11 -0.04 0.93 0.93 1z3iX1 ILE 188 HD13 0.28 -0.01 -0.32 -0.04 0.88 0.79 1z3iX1 THR 189 H 0.03 0.41 -0.47 -0.55 8.28 7.70 1z3iX1 THR 189 HA 0.12 0.03 0.40 -0.75 4.39 4.19 1z3iX1 THR 189 HB 0.01 0.13 0.09 -0.04 4.32 4.50 1z3iX1 THR 189 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1z3iX1 LEU 190 H 0.12 0.46 -0.11 -0.55 8.37 8.29 1z3iX1 LEU 190 HA 0.20 0.03 0.42 -0.75 4.35 4.24 1z3iX1 LEU 190 HB2 0.14 0.06 0.16 -0.04 1.64 1.96 1z3iX1 LEU 190 HB3 0.14 0.11 0.08 -0.04 1.64 1.93 1z3iX1 LEU 190 HG 0.16 -0.07 -0.08 -0.04 1.64 1.61 1z3iX1 LEU 190 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.83 1z3iX1 LEU 190 HD23 0.22 0.01 -0.09 -0.04 0.89 0.99 1z3iX1 ILE 191 H 0.18 0.58 -0.21 -0.55 8.25 8.25 1z3iX1 ILE 191 HA 0.13 0.01 0.22 -0.75 4.18 3.78 1z3iX1 ILE 191 HB 0.21 0.05 0.12 -0.04 1.89 2.23 1z3iX1 ILE 191 HG12 0.09 -0.03 -0.10 -0.04 1.49 1.41 1z3iX1 ILE 191 HG13 0.13 0.08 -0.04 -0.04 1.21 1.34 1z3iX1 ILE 191 HG23 0.20 -0.00 -0.21 -0.04 0.93 0.87 1z3iX1 ILE 191 HD13 0.13 -0.04 -0.19 -0.04 0.88 0.73 1z3iX1 TRP 192 H 0.36 0.64 -0.17 -0.55 7.97 8.25 1z3iX1 TRP 192 HA 0.06 0.04 0.20 -0.75 4.62 4.16 1z3iX1 TRP 192 HB2 0.06 0.05 0.08 -0.04 3.23 3.38 1z3iX1 TRP 192 HB3 0.04 0.01 0.08 -0.04 3.23 3.32 1z3iX1 TRP 192 HD1 0.01 -0.09 -0.07 -0.04 7.22 7.03 1z3iX1 TRP 192 HE1 0.06 -0.07 -0.02 -0.04 10.20 10.13 1z3iX1 TRP 192 HE3 0.05 -0.03 -0.09 -0.04 7.59 7.48 1z3iX1 TRP 192 HZ2 0.06 -0.03 -0.02 -0.04 7.44 7.41 1z3iX1 TRP 192 HZ3 0.04 0.04 -0.12 -0.04 7.13 7.05 1z3iX1 TRP 192 HH2 0.04 0.15 -0.07 -0.04 7.19 7.27 1z3iX1 THR 193 H 0.19 0.50 -0.36 -0.55 8.28 8.05 1z3iX1 THR 193 HA -0.07 -0.01 0.48 -0.75 4.39 4.04 1z3iX1 THR 193 HB 0.18 0.12 0.13 -0.04 4.32 4.71 1z3iX1 THR 193 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.94 1z3iX1 LEU 194 H 0.13 0.60 -0.01 -0.55 8.37 8.54 1z3iX1 LEU 194 HA 0.11 0.10 0.48 -0.75 4.35 4.29 1z3iX1 LEU 194 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1z3iX1 LEU 194 HB3 0.02 -0.10 0.03 -0.04 1.64 1.56 1z3iX1 LEU 194 HG 0.21 0.07 0.05 -0.04 1.64 1.93 1z3iX1 LEU 194 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1z3iX1 LEU 194 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 1z3iX1 LEU 195 H -0.01 0.66 -0.14 -0.55 8.37 8.33 1z3iX1 LEU 195 HA -0.05 0.13 0.34 -0.75 4.35 4.02 1z3iX1 LEU 195 HB2 -0.07 0.05 0.01 -0.04 1.64 1.59 1z3iX1 LEU 195 HB3 -0.14 0.01 -0.05 -0.04 1.64 1.42 1z3iX1 LEU 195 HG 0.08 -0.08 -0.17 -0.04 1.64 1.44 1z3iX1 LEU 195 HD13 0.26 -0.04 -0.20 -0.04 0.93 0.91 1z3iX1 LEU 195 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 1z3iX1 LYS 196 H -0.21 0.24 -0.45 -0.55 8.42 7.44 1z3iX1 LYS 196 HA -0.22 0.21 0.99 -0.75 4.32 4.55 1z3iX1 LYS 196 HB2 -0.59 0.10 0.07 -0.04 1.87 1.41 1z3iX1 LYS 196 HB3 -0.36 -0.09 0.08 -0.04 1.79 1.38 1z3iX1 LYS 196 HG2 -0.82 -0.04 -0.36 -0.04 1.46 0.20 1z3iX1 LYS 196 HG3 -1.47 -0.08 -0.04 -0.04 1.46 -0.17 1z3iX1 LYS 196 HD2 -0.27 -0.06 0.06 -0.04 1.69 1.39 1z3iX1 LYS 196 HD3 -0.26 0.16 0.02 -0.04 1.68 1.57 1z3iX1 LYS 196 HE2 -0.30 -0.06 -0.00 -0.04 2.99 2.58 1z3iX1 LYS 196 HE3 -0.07 -0.05 0.03 -0.04 2.99 2.86 1z3iX1 GLN 197 H -0.09 0.36 0.19 -0.55 8.47 8.38 1z3iX1 GLN 197 HA -0.07 0.16 0.87 -0.75 4.36 4.57 1z3iX1 GLN 197 HB2 -0.04 0.14 0.08 -0.04 2.15 2.28 1z3iX1 GLN 197 HB3 -0.03 -0.07 -0.00 -0.04 2.02 1.87 1z3iX1 GLN 197 HG2 -0.10 -0.00 0.01 -0.04 2.40 2.27 1z3iX1 GLN 197 HG3 -0.14 0.01 -0.39 -0.04 2.39 1.83 1z3iX1 GLN 197 HE21 0.09 0.22 0.03 -0.04 6.97 7.26 1z3iX1 GLN 197 HE22 -0.07 0.03 -0.02 -0.04 7.69 7.59 1z3iX1 SER 198 H -0.02 0.28 0.23 -0.55 8.46 8.41 1z3iX1 SER 198 HA 0.11 0.08 0.36 -0.75 4.49 4.29 1z3iX1 SER 198 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.03 1z3iX1 SER 198 HB3 -0.01 0.24 -0.27 -0.04 3.93 3.85 1z3iX1 PRO 199 HA -0.14 0.31 0.49 -0.51 4.44 4.59 1z3iX1 PRO 199 HB2 -0.19 0.04 0.02 -0.04 2.28 2.10 1z3iX1 PRO 199 HB3 -0.55 0.02 0.08 -0.04 2.02 1.53 1z3iX1 PRO 199 HG2 -0.36 0.07 0.07 -0.04 2.03 1.77 1z3iX1 PRO 199 HG3 -1.04 0.04 0.04 -0.04 2.03 1.02 1z3iX1 PRO 199 HD2 -0.08 0.14 0.20 -0.04 3.68 3.90 1z3iX1 PRO 199 HD3 0.11 0.12 0.14 -0.04 3.65 3.98 1z3iX1 ASP 200 H -0.06 0.10 -0.33 -0.55 8.40 7.56 1z3iX1 ASP 200 HA -0.02 0.19 0.48 -0.75 4.63 4.53 1z3iX1 ASP 200 HB2 -0.04 -0.05 -0.00 -0.04 2.71 2.58 1z3iX1 ASP 200 HB3 -0.04 0.02 -0.05 -0.04 2.70 2.59 1z3iX1 CYS 201 H -0.03 0.47 -0.47 -0.55 8.50 7.92 1z3iX1 CYS 201 HA -0.03 0.01 0.30 -0.75 4.58 4.10 1z3iX1 CYS 201 HB2 -0.01 0.02 -0.29 -0.04 2.97 2.65 1z3iX1 CYS 201 HB3 -0.02 0.17 -0.08 -0.04 2.97 3.00 1z3iX1 LYS 202 H -0.04 0.23 -0.03 -0.55 8.42 8.03 1z3iX1 LYS 202 HA -0.05 0.10 0.43 -0.75 4.32 4.05 1z3iX1 LYS 202 HB2 -0.04 0.01 0.05 -0.04 1.87 1.84 1z3iX1 LYS 202 HB3 -0.04 0.09 -0.10 -0.04 1.79 1.70 1z3iX1 LYS 202 HG2 -0.04 -0.18 -0.42 -0.04 1.46 0.78 1z3iX1 LYS 202 HG3 -0.04 0.20 -0.29 -0.04 1.46 1.29 1z3iX1 LYS 202 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 1z3iX1 LYS 202 HD3 -0.03 0.09 -0.16 -0.04 1.68 1.53 1z3iX1 LYS 202 HE2 -0.04 -0.06 -0.10 -0.04 2.99 2.75 1z3iX1 LYS 202 HE3 -0.04 0.06 -0.09 -0.04 2.99 2.89 1z3iX1 PRO 203 HA -0.07 -0.05 -0.05 -0.51 4.44 3.76 1z3iX1 PRO 203 HB2 -0.06 -0.02 -0.13 -0.04 2.28 2.03 1z3iX1 PRO 203 HB3 -0.08 0.29 -0.17 -0.04 2.02 2.02 1z3iX1 PRO 203 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.02 1z3iX1 PRO 203 HG3 -0.10 0.07 0.11 -0.04 2.03 2.07 1z3iX1 PRO 203 HD2 -0.05 0.03 0.11 -0.04 3.68 3.73 1z3iX1 PRO 203 HD3 -0.06 0.08 0.15 -0.04 3.65 3.78 1z3iX1 GLU 204 H -0.02 0.42 0.28 -0.55 8.60 8.74 1z3iX1 GLU 204 HA -0.05 0.00 0.69 -0.75 4.29 4.18 1z3iX1 GLU 204 HB2 0.01 0.07 0.37 -0.04 2.09 2.50 1z3iX1 GLU 204 HB3 -0.06 -0.08 0.01 -0.04 1.99 1.82 1z3iX1 GLU 204 HG2 0.01 0.03 0.23 -0.04 2.34 2.58 1z3iX1 GLU 204 HG3 -0.07 -0.06 0.10 -0.04 2.34 2.27 1z3iX1 ILE 205 H -0.03 0.47 0.06 -0.55 8.25 8.20 1z3iX1 ILE 205 HA -0.05 0.17 0.81 -0.75 4.18 4.36 1z3iX1 ILE 205 HB -0.02 -0.14 0.13 -0.04 1.89 1.82 1z3iX1 ILE 205 HG12 -0.00 -0.01 -0.32 -0.04 1.49 1.11 1z3iX1 ILE 205 HG13 -0.00 0.08 -0.50 -0.04 1.21 0.75 1z3iX1 ILE 205 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 1z3iX1 ILE 205 HD13 0.03 0.01 -0.21 -0.04 0.88 0.67 1z3iX1 ASP 206 H -0.04 -0.01 0.23 -0.55 8.40 8.03 1z3iX1 ASP 206 HA -0.03 0.27 1.01 -0.75 4.63 5.12 1z3iX1 ASP 206 HB2 -0.06 0.01 0.14 -0.04 2.71 2.76 1z3iX1 ASP 206 HB3 -0.06 0.07 0.07 -0.04 2.70 2.75 1z3iX1 LYS 207 H -0.02 -0.07 0.31 -0.55 8.42 8.08 1z3iX1 LYS 207 HA 0.06 0.33 0.80 -0.75 4.32 4.76 1z3iX1 LYS 207 HB2 0.02 -0.10 0.05 -0.04 1.87 1.81 1z3iX1 LYS 207 HB3 -0.21 0.14 0.25 -0.04 1.79 1.93 1z3iX1 LYS 207 HG2 -0.13 -0.19 -0.11 -0.04 1.46 0.99 1z3iX1 LYS 207 HG3 -0.14 0.05 0.21 -0.04 1.46 1.54 1z3iX1 LYS 207 HD2 -0.78 -0.03 0.08 -0.04 1.69 0.93 1z3iX1 LYS 207 HD3 -0.48 0.02 0.05 -0.04 1.68 1.23 1z3iX1 LYS 207 HE2 -0.25 0.11 0.21 -0.04 2.99 3.03 1z3iX1 LYS 207 HE3 -0.16 -0.10 0.10 -0.04 2.99 2.79 1z3iX1 VAL 208 H 0.20 0.73 0.45 -0.55 8.24 9.07 1z3iX1 VAL 208 HA 0.07 0.13 1.07 -0.75 4.13 4.64 1z3iX1 VAL 208 HB 0.06 -0.08 -0.01 -0.04 2.12 2.05 1z3iX1 VAL 208 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 1z3iX1 VAL 208 HG23 0.08 0.02 -0.18 -0.04 0.95 0.84 1z3iX1 ILE 209 H 0.01 0.71 0.36 -0.55 8.25 8.78 1z3iX1 ILE 209 HA -0.14 0.27 1.06 -0.75 4.18 4.63 1z3iX1 ILE 209 HB -0.03 0.01 0.14 -0.04 1.89 1.97 1z3iX1 ILE 209 HG12 -0.16 -0.00 -0.01 -0.04 1.49 1.27 1z3iX1 ILE 209 HG13 0.22 0.04 -0.34 -0.04 1.21 1.09 1z3iX1 ILE 209 HG23 -0.21 -0.05 -0.26 -0.04 0.93 0.37 1z3iX1 ILE 209 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 1z3iX1 VAL 210 H -0.26 0.93 0.36 -0.55 8.24 8.72 1z3iX1 VAL 210 HA -0.39 0.14 1.06 -0.75 4.13 4.18 1z3iX1 VAL 210 HB -0.51 0.00 0.20 -0.04 2.12 1.77 1z3iX1 VAL 210 HG13 -1.50 -0.03 -0.15 -0.04 0.97 -0.75 1z3iX1 VAL 210 HG23 -0.44 0.01 -0.12 -0.04 0.95 0.36 1z3iX1 VAL 211 H -0.44 0.51 0.24 -0.55 8.24 8.00 1z3iX1 VAL 211 HA -0.54 0.27 0.93 -0.75 4.13 4.03 1z3iX1 VAL 211 HB -0.80 -0.07 0.12 -0.04 2.12 1.34 1z3iX1 VAL 211 HG13 -1.32 -0.02 -0.17 -0.04 0.97 -0.58 1z3iX1 VAL 211 HG23 -0.90 0.03 -0.12 -0.04 0.95 -0.08 1z3iX1 SER 212 H -0.42 0.40 0.28 -0.55 8.46 8.18 1z3iX1 SER 212 HA 0.03 0.15 0.86 -0.75 4.49 4.78 1z3iX1 SER 212 HB2 -0.32 0.07 -0.34 -0.04 3.95 3.31 1z3iX1 SER 212 HB3 -0.12 0.07 -0.14 -0.04 3.93 3.69 1z3iX1 PRO 213 HA 0.21 -0.02 0.65 -0.51 4.44 4.77 1z3iX1 PRO 213 HB2 0.13 -0.02 -0.03 -0.04 2.28 2.32 1z3iX1 PRO 213 HB3 0.09 0.03 0.13 -0.04 2.02 2.23 1z3iX1 PRO 213 HG2 0.14 0.08 0.02 -0.04 2.03 2.22 1z3iX1 PRO 213 HG3 0.10 0.09 0.05 -0.04 2.03 2.23 1z3iX1 PRO 213 HD2 0.25 0.12 0.11 -0.04 3.68 4.11 1z3iX1 PRO 213 HD3 0.32 0.28 0.00 -0.04 3.65 4.22 1z3iX1 SER 214 H 0.10 0.12 0.24 -0.55 8.46 8.38 1z3iX1 SER 214 HA 0.06 0.10 0.41 -0.75 4.49 4.31 1z3iX1 SER 214 HB2 0.07 -0.07 0.23 -0.04 3.95 4.14 1z3iX1 SER 214 HB3 0.06 0.02 0.15 -0.04 3.93 4.12 1z3iX1 SER 215 H 0.07 0.04 -0.10 -0.55 8.46 7.93 1z3iX1 SER 215 HA 0.06 0.09 0.28 -0.75 4.49 4.15 1z3iX1 SER 215 HB2 0.06 -0.11 0.03 -0.04 3.95 3.90 1z3iX1 SER 215 HB3 0.06 0.32 -0.25 -0.04 3.93 4.03 1z3iX1 LEU 216 H 0.12 0.25 -0.72 -0.55 8.37 7.48 1z3iX1 LEU 216 HA 0.12 0.23 0.78 -0.75 4.35 4.72 1z3iX1 LEU 216 HB2 0.23 0.01 -0.06 -0.04 1.64 1.77 1z3iX1 LEU 216 HB3 0.24 -0.02 -0.02 -0.04 1.64 1.80 1z3iX1 LEU 216 HG 0.11 0.04 -0.26 -0.04 1.64 1.48 1z3iX1 LEU 216 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.89 1z3iX1 LEU 216 HD23 0.06 0.02 -0.31 -0.04 0.89 0.62 1z3iX1 VAL 217 H 0.12 0.45 -0.12 -0.55 8.24 8.14 1z3iX1 VAL 217 HA 0.18 0.07 0.30 -0.75 4.13 3.92 1z3iX1 VAL 217 HB 0.06 0.10 0.13 -0.04 2.12 2.37 1z3iX1 VAL 217 HG13 0.04 0.01 -0.24 -0.04 0.97 0.75 1z3iX1 VAL 217 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 1z3iX1 ARG 218 H 0.09 0.20 -0.16 -0.55 8.46 8.03 1z3iX1 ARG 218 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1z3iX1 ARG 218 HB2 0.04 0.05 0.02 -0.04 1.90 1.97 1z3iX1 ARG 218 HB3 0.02 0.04 -0.06 -0.04 1.80 1.76 1z3iX1 ARG 218 HG2 -0.08 -0.05 -0.00 -0.04 1.67 1.49 1z3iX1 ARG 218 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.53 1z3iX1 ARG 218 HD2 0.00 0.01 -0.04 -0.04 3.22 3.16 1z3iX1 ARG 218 HD3 -0.02 0.13 -0.10 -0.04 3.22 3.20 1z3iX1 ASN 219 H 0.11 0.10 -0.39 -0.55 8.53 7.81 1z3iX1 ASN 219 HA 0.05 0.06 0.47 -0.75 4.76 4.58 1z3iX1 ASN 219 HB2 0.05 0.04 0.09 -0.04 2.88 3.02 1z3iX1 ASN 219 HB3 -0.06 0.20 0.06 -0.04 2.79 2.95 1z3iX1 ASN 219 HD21 0.03 0.22 0.15 -0.04 7.03 7.38 1z3iX1 ASN 219 HD22 -0.00 0.26 0.07 -0.04 7.74 8.03 1z3iX1 TRP 220 H 0.35 0.41 -0.25 -0.55 7.97 7.94 1z3iX1 TRP 220 HA 0.07 0.04 0.42 -0.75 4.62 4.40 1z3iX1 TRP 220 HB2 0.05 0.16 0.16 -0.04 3.23 3.57 1z3iX1 TRP 220 HB3 0.05 0.02 -0.10 -0.04 3.23 3.16 1z3iX1 TRP 220 HD1 0.04 0.10 -0.15 -0.04 7.22 7.17 1z3iX1 TRP 220 HE1 0.05 -0.12 -0.06 -0.04 10.20 10.03 1z3iX1 TRP 220 HE3 0.06 0.05 -0.06 -0.04 7.59 7.60 1z3iX1 TRP 220 HZ2 0.06 -0.08 -0.08 -0.04 7.44 7.29 1z3iX1 TRP 220 HZ3 0.07 0.07 -0.08 -0.04 7.13 7.14 1z3iX1 TRP 220 HH2 0.06 0.03 -0.10 -0.04 7.19 7.13 1z3iX1 TYR 221 H 0.37 0.38 -0.11 -0.55 8.29 8.37 1z3iX1 TYR 221 HA 0.12 0.07 0.34 -0.75 4.56 4.34 1z3iX1 TYR 221 HB2 0.08 0.01 0.04 -0.04 3.06 3.14 1z3iX1 TYR 221 HB3 0.06 0.07 0.14 -0.04 2.98 3.22 1z3iX1 TYR 221 HD2 0.02 0.00 -0.37 -0.04 7.15 6.77 1z3iX1 TYR 221 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1z3iX1 ASN 222 H 0.23 0.56 -0.15 -0.55 8.53 8.62 1z3iX1 ASN 222 HA 0.14 0.00 0.37 -0.75 4.76 4.52 1z3iX1 ASN 222 HB2 0.05 0.11 0.10 -0.04 2.88 3.10 1z3iX1 ASN 222 HB3 -0.01 0.00 -0.05 -0.04 2.79 2.69 1z3iX1 ASN 222 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.93 1z3iX1 ASN 222 HD22 0.04 -0.01 -0.15 -0.04 7.74 7.59 1z3iX1 GLU 223 H 0.05 0.30 -0.55 -0.55 8.60 7.86 1z3iX1 GLU 223 HA -0.19 0.03 0.32 -0.75 4.29 3.70 1z3iX1 GLU 223 HB2 -0.09 0.30 0.19 -0.04 2.09 2.45 1z3iX1 GLU 223 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 1z3iX1 GLU 223 HG2 -0.11 -0.18 -0.17 -0.04 2.34 1.84 1z3iX1 GLU 223 HG3 0.29 -0.05 -0.12 -0.04 2.34 2.42 1z3iX1 VAL 224 H 0.07 0.44 -0.20 -0.55 8.24 8.00 1z3iX1 VAL 224 HA 0.09 -0.01 0.43 -0.75 4.13 3.89 1z3iX1 VAL 224 HB -0.12 0.17 0.16 -0.04 2.12 2.30 1z3iX1 VAL 224 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 1z3iX1 VAL 224 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 1z3iX1 GLY 225 H -0.09 0.36 -0.08 -0.55 8.43 8.07 1z3iX1 GLY 225 HA2 -0.09 0.12 0.35 -0.51 4.01 3.88 1z3iX1 GLY 225 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 1z3iX1 LYS 226 H -0.19 0.57 -0.24 -0.55 8.42 8.01 1z3iX1 LYS 226 HA -0.26 -0.02 0.31 -0.75 4.32 3.60 1z3iX1 LYS 226 HB2 -0.37 -0.06 0.06 -0.04 1.87 1.45 1z3iX1 LYS 226 HB3 -0.59 0.05 0.14 -0.04 1.79 1.35 1z3iX1 LYS 226 HG2 -2.01 0.01 -0.27 -0.04 1.46 -0.85 1z3iX1 LYS 226 HG3 -0.76 -0.01 -0.06 -0.04 1.46 0.59 1z3iX1 LYS 226 HD2 -0.46 -0.03 -0.03 -0.04 1.69 1.13 1z3iX1 LYS 226 HD3 -0.73 -0.04 -0.04 -0.04 1.68 0.83 1z3iX1 LYS 226 HE2 -1.08 -0.05 -0.04 -0.04 2.99 1.78 1z3iX1 LYS 226 HE3 -0.89 0.03 -0.05 -0.04 2.99 2.03 1z3iX1 TRP 227 H -0.16 0.44 -0.15 -0.55 7.97 7.56 1z3iX1 TRP 227 HA -0.09 0.09 0.48 -0.75 4.62 4.35 1z3iX1 TRP 227 HB2 -0.10 0.05 0.10 -0.04 3.23 3.24 1z3iX1 TRP 227 HB3 -0.11 -0.05 -0.05 -0.04 3.23 2.99 1z3iX1 TRP 227 HD1 -0.06 0.02 -0.11 -0.04 7.22 7.03 1z3iX1 TRP 227 HE1 -0.09 -0.19 -0.09 -0.04 10.20 9.79 1z3iX1 TRP 227 HE3 -0.07 0.09 0.02 -0.04 7.59 7.58 1z3iX1 TRP 227 HZ2 -0.06 -0.09 -0.03 -0.04 7.44 7.21 1z3iX1 TRP 227 HZ3 -0.06 0.04 -0.02 -0.04 7.13 7.06 1z3iX1 TRP 227 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.09 1z3iX1 LEU 228 H -0.03 0.55 -0.00 -0.55 8.37 8.33 1z3iX1 LEU 228 HA -0.13 0.25 1.02 -0.75 4.35 4.73 1z3iX1 LEU 228 HB2 -0.63 -0.06 0.12 -0.04 1.64 1.02 1z3iX1 LEU 228 HB3 -0.41 -0.02 -0.22 -0.04 1.64 0.96 1z3iX1 LEU 228 HG -0.83 -0.01 -0.08 -0.04 1.64 0.68 1z3iX1 LEU 228 HD13 -1.13 -0.02 -0.10 -0.04 0.93 -0.36 1z3iX1 LEU 228 HD23 -0.14 0.03 -0.04 -0.04 0.89 0.71 1z3iX1 GLY 229 H -0.09 0.45 -0.09 -0.55 8.43 8.16 1z3iX1 GLY 229 HA2 -0.07 0.12 0.35 -0.51 4.01 3.90 1z3iX1 GLY 229 HA3 -0.06 -0.08 0.23 -0.51 4.01 3.59 1z3iX1 GLY 230 H -0.03 0.09 0.16 -0.55 8.43 8.10 1z3iX1 GLY 230 HA2 -0.02 0.09 0.40 -0.51 4.01 3.98 1z3iX1 GLY 230 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.80 1z3iX1 ARG 231 H -0.09 0.34 -0.33 -0.55 8.46 7.84 1z3iX1 ARG 231 HA 0.06 -0.02 0.27 -0.75 4.34 3.90 1z3iX1 ARG 231 HB2 -0.40 0.19 0.08 -0.04 1.90 1.73 1z3iX1 ARG 231 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.73 1z3iX1 ARG 231 HG2 0.06 -0.06 0.03 -0.04 1.67 1.66 1z3iX1 ARG 231 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.58 1z3iX1 ARG 231 HD2 -0.28 0.03 0.02 -0.04 3.22 2.96 1z3iX1 ARG 231 HD3 0.18 -0.02 0.01 -0.04 3.22 3.34 1z3iX1 VAL 232 H -0.08 0.33 -0.29 -0.55 8.24 7.64 1z3iX1 VAL 232 HA 0.13 0.18 0.76 -0.75 4.13 4.44 1z3iX1 VAL 232 HB 0.15 0.00 -0.29 -0.04 2.12 1.94 1z3iX1 VAL 232 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1z3iX1 VAL 232 HG23 0.26 0.01 -0.06 -0.04 0.95 1.12 1z3iX1 GLN 233 H 0.07 0.29 0.14 -0.55 8.47 8.43 1z3iX1 GLN 233 HA -0.03 0.18 1.03 -0.75 4.36 4.78 1z3iX1 GLN 233 HB2 0.04 -0.05 0.04 -0.04 2.15 2.14 1z3iX1 GLN 233 HB3 0.06 0.41 0.34 -0.04 2.02 2.80 1z3iX1 GLN 233 HG2 0.06 -0.10 -0.00 -0.04 2.40 2.32 1z3iX1 GLN 233 HG3 0.06 0.08 -0.17 -0.04 2.39 2.32 1z3iX1 GLN 233 HE21 0.10 -0.20 0.05 -0.04 6.97 6.88 1z3iX1 GLN 233 HE22 0.03 0.64 0.08 -0.04 7.69 8.39 1z3iX1 PRO 234 HA -0.00 0.20 0.74 -0.51 4.44 4.87 1z3iX1 PRO 234 HB2 -0.23 -0.05 -0.04 -0.04 2.28 1.92 1z3iX1 PRO 234 HB3 -0.13 -0.01 0.01 -0.04 2.02 1.86 1z3iX1 PRO 234 HG2 -1.37 -0.08 -0.04 -0.04 2.03 0.50 1z3iX1 PRO 234 HG3 -0.57 0.04 0.05 -0.04 2.03 1.51 1z3iX1 PRO 234 HD2 -0.24 0.05 0.21 -0.04 3.68 3.67 1z3iX1 PRO 234 HD3 -0.17 0.25 -0.00 -0.04 3.65 3.69 1z3iX1 VAL 235 H 0.00 0.72 0.37 -0.55 8.24 8.79 1z3iX1 VAL 235 HA 0.21 0.08 0.79 -0.75 4.13 4.45 1z3iX1 VAL 235 HB 0.02 0.14 0.04 -0.04 2.12 2.28 1z3iX1 VAL 235 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 1z3iX1 VAL 235 HG23 0.11 0.03 -0.12 -0.04 0.95 0.92 1z3iX1 ALA 236 H 0.17 0.18 0.13 -0.55 8.40 8.33 1z3iX1 ALA 236 HA 0.04 0.30 1.12 -0.75 4.34 5.05 1z3iX1 ALA 236 HB3 0.06 -0.03 0.01 -0.04 1.41 1.41 1z3iX1 ILE 237 H -0.05 0.79 0.34 -0.55 8.25 8.79 1z3iX1 ILE 237 HA -0.04 0.18 0.83 -0.75 4.18 4.40 1z3iX1 ILE 237 HB -0.07 -0.02 0.07 -0.04 1.89 1.83 1z3iX1 ILE 237 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.42 1z3iX1 ILE 237 HG13 -0.06 0.02 -0.45 -0.04 1.21 0.68 1z3iX1 ILE 237 HG23 -0.08 -0.03 -0.15 -0.04 0.93 0.62 1z3iX1 ILE 237 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.60 1z3iX1 ASP 238 H -0.03 0.37 -0.03 -0.55 8.40 8.17 1z3iX1 ASP 238 HA -0.01 -0.15 0.61 -0.75 4.63 4.33 1z3iX1 ASP 238 HB2 0.00 0.11 -0.07 -0.04 2.71 2.71 1z3iX1 ASP 238 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.70 1z3iX1 GLY 239 H -0.01 0.01 0.08 -0.55 8.43 7.97 1z3iX1 GLY 239 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 1z3iX1 GLY 239 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 1z3iX1 GLY 240 H 0.00 0.07 0.15 -0.55 8.43 8.11 1z3iX1 GLY 240 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 1z3iX1 GLY 240 HA3 -0.01 0.24 0.70 -0.51 4.01 4.43 1z3iX1 SER 241 H -0.00 0.16 0.13 -0.55 8.46 8.20 1z3iX1 SER 241 HA 0.02 0.12 0.47 -0.75 4.49 4.34 1z3iX1 SER 241 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 1z3iX1 SER 241 HB3 0.01 -0.04 0.20 -0.04 3.93 4.06 1z3iX1 LYS 242 H 0.05 0.20 0.21 -0.55 8.42 8.32 1z3iX1 LYS 242 HA 0.17 0.12 0.42 -0.75 4.32 4.27 1z3iX1 LYS 242 HB2 0.06 -0.03 0.12 -0.04 1.87 1.99 1z3iX1 LYS 242 HB3 0.12 0.09 0.06 -0.04 1.79 2.02 1z3iX1 LYS 242 HG2 0.07 0.07 0.07 -0.04 1.46 1.63 1z3iX1 LYS 242 HG3 0.10 -0.02 0.11 -0.04 1.46 1.60 1z3iX1 LYS 242 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1z3iX1 LYS 242 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 1z3iX1 LYS 242 HE2 0.02 0.04 0.04 -0.04 2.99 3.06 1z3iX1 LYS 242 HE3 0.04 0.00 0.07 -0.04 2.99 3.06 1z3iX1 ASP 243 H 0.04 -0.03 -0.34 -0.55 8.40 7.51 1z3iX1 ASP 243 HA 0.05 0.23 0.81 -0.75 4.63 4.96 1z3iX1 ASP 243 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1z3iX1 ASP 243 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 1z3iX1 GLU 244 H 0.01 -0.05 -0.08 -0.55 8.60 7.93 1z3iX1 GLU 244 HA 0.00 0.13 0.53 -0.75 4.29 4.21 1z3iX1 GLU 244 HB2 -0.01 -0.08 0.14 -0.04 2.09 2.10 1z3iX1 GLU 244 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 1z3iX1 GLU 244 HG2 0.00 0.11 0.07 -0.04 2.34 2.48 1z3iX1 GLU 244 HG3 0.01 -0.06 0.06 -0.04 2.34 2.30 1z3iX1 ILE 245 H -0.04 0.53 -0.31 -0.55 8.25 7.88 1z3iX1 ILE 245 HA -0.09 0.08 0.45 -0.75 4.18 3.88 1z3iX1 ILE 245 HB -0.29 0.07 -0.05 -0.04 1.89 1.58 1z3iX1 ILE 245 HG12 -0.14 -0.06 -0.15 -0.04 1.49 1.10 1z3iX1 ILE 245 HG13 -0.09 -0.02 -0.29 -0.04 1.21 0.77 1z3iX1 ILE 245 HG23 -0.55 0.00 -0.26 -0.04 0.93 0.09 1z3iX1 ILE 245 HD13 -0.12 -0.05 -0.33 -0.04 0.88 0.34 1z3iX1 ASP 246 H -0.02 0.20 -0.29 -0.55 8.40 7.75 1z3iX1 ASP 246 HA 0.04 0.05 0.40 -0.75 4.63 4.37 1z3iX1 ASP 246 HB2 0.06 0.00 0.24 -0.04 2.71 2.97 1z3iX1 ASP 246 HB3 0.05 0.03 -0.01 -0.04 2.70 2.73 1z3iX1 SER 247 H 0.01 0.50 -0.16 -0.55 8.46 8.27 1z3iX1 SER 247 HA 0.03 0.04 0.45 -0.75 4.49 4.26 1z3iX1 SER 247 HB2 0.01 0.03 0.15 -0.04 3.95 4.11 1z3iX1 SER 247 HB3 0.02 0.03 -0.05 -0.04 3.93 3.89 1z3iX1 LYS 248 H 0.00 0.35 -0.25 -0.55 8.42 7.96 1z3iX1 LYS 248 HA 0.04 0.04 0.35 -0.75 4.32 4.00 1z3iX1 LYS 248 HB2 -0.02 0.05 0.16 -0.04 1.87 2.01 1z3iX1 LYS 248 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.71 1z3iX1 LYS 248 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1z3iX1 LYS 248 HG3 -0.01 0.10 0.09 -0.04 1.46 1.60 1z3iX1 LYS 248 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1z3iX1 LYS 248 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1z3iX1 LYS 248 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1z3iX1 LYS 248 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 1z3iX1 LEU 249 H 0.01 0.55 -0.14 -0.55 8.37 8.25 1z3iX1 LEU 249 HA 0.12 0.02 0.33 -0.75 4.35 4.06 1z3iX1 LEU 249 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 1z3iX1 LEU 249 HB3 0.09 0.02 -0.13 -0.04 1.64 1.58 1z3iX1 LEU 249 HG -0.03 -0.04 -0.06 -0.04 1.64 1.47 1z3iX1 LEU 249 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 1z3iX1 LEU 249 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 1z3iX1 VAL 250 H 0.06 0.60 -0.12 -0.55 8.24 8.23 1z3iX1 VAL 250 HA 0.06 0.05 0.44 -0.75 4.13 3.92 1z3iX1 VAL 250 HB 0.04 0.05 0.17 -0.04 2.12 2.34 1z3iX1 VAL 250 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1z3iX1 VAL 250 HG23 0.04 -0.00 0.01 -0.04 0.95 0.95 1z3iX1 ASN 251 H 0.07 0.53 -0.17 -0.55 8.53 8.41 1z3iX1 ASN 251 HA 0.04 0.04 0.41 -0.75 4.76 4.50 1z3iX1 ASN 251 HB2 0.08 0.10 0.12 -0.04 2.88 3.13 1z3iX1 ASN 251 HB3 0.06 -0.03 -0.00 -0.04 2.79 2.78 1z3iX1 ASN 251 HD21 0.03 -0.13 -0.08 -0.04 7.03 6.81 1z3iX1 ASN 251 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 1z3iX1 PHE 252 H 0.21 0.32 -0.31 -0.55 8.34 8.01 1z3iX1 PHE 252 HA 0.02 0.05 0.28 -0.75 4.62 4.22 1z3iX1 PHE 252 HB2 0.02 -0.09 0.00 -0.04 3.15 3.04 1z3iX1 PHE 252 HB3 0.02 0.06 0.07 -0.04 3.06 3.17 1z3iX1 PHE 252 HD2 0.02 0.05 -0.11 -0.04 7.28 7.19 1z3iX1 PHE 252 HE2 0.02 -0.05 -0.29 -0.04 7.38 7.01 1z3iX1 PHE 252 HZ 0.00 0.01 -0.10 -0.04 7.32 7.20 1z3iX1 ILE 253 H 0.06 0.24 -0.33 -0.55 8.25 7.67 1z3iX1 ILE 253 HA -0.30 0.18 0.66 -0.75 4.18 3.96 1z3iX1 ILE 253 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 1z3iX1 ILE 253 HG12 0.03 0.10 -0.05 -0.04 1.49 1.53 1z3iX1 ILE 253 HG13 0.20 -0.09 -0.17 -0.04 1.21 1.10 1z3iX1 ILE 253 HG23 -0.02 0.05 -0.09 -0.04 0.93 0.83 1z3iX1 ILE 253 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 1z3iX1 SER 254 H -0.01 0.45 0.03 -0.55 8.46 8.38 1z3iX1 SER 254 HA -0.03 0.06 0.48 -0.75 4.49 4.24 1z3iX1 SER 254 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.91 1z3iX1 SER 254 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.93 1z3iX1 GLN 255 H -0.09 0.88 0.16 -0.55 8.47 8.87 1z3iX1 GLN 255 HA -0.04 -0.03 0.67 -0.75 4.36 4.21 1z3iX1 GLN 255 HB2 -0.14 0.18 -0.02 -0.04 2.15 2.13 1z3iX1 GLN 255 HB3 -0.06 -0.07 -0.06 -0.04 2.02 1.79 1z3iX1 GLN 255 HG2 -0.02 -0.14 0.03 -0.04 2.40 2.23 1z3iX1 GLN 255 HG3 -0.05 0.26 -0.37 -0.04 2.39 2.19 1z3iX1 GLN 255 HE21 -0.03 0.14 -0.09 -0.04 6.97 6.95 1z3iX1 GLN 255 HE22 -0.27 0.33 -0.03 -0.04 7.69 7.68 1z3iX1 GLN 256 H -0.03 0.04 0.03 -0.55 8.47 7.97 1z3iX1 GLN 256 HA -0.03 0.10 0.30 -0.75 4.36 3.97 1z3iX1 GLN 256 HB2 -0.02 0.06 0.17 -0.04 2.15 2.33 1z3iX1 GLN 256 HB3 -0.02 -0.15 0.23 -0.04 2.02 2.05 1z3iX1 GLN 256 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 1z3iX1 GLN 256 HG3 -0.02 0.01 -0.06 -0.04 2.39 2.29 1z3iX1 GLN 256 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 1z3iX1 GLN 256 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1z3iX1 GLY 257 H -0.02 0.06 0.14 -0.55 8.43 8.07 1z3iX1 GLY 257 HA2 -0.03 0.26 0.76 -0.51 4.01 4.50 1z3iX1 GLY 257 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 1z3iX1 MET 258 H -0.03 0.21 0.09 -0.55 8.47 8.20 1z3iX1 MET 258 HA -0.02 0.08 0.41 -0.75 4.52 4.23 1z3iX1 ARG 259 H -0.00 0.22 0.21 -0.55 8.46 8.33 1z3iX1 ARG 259 HA 0.01 0.15 0.77 -0.75 4.34 4.51 1z3iX1 ARG 259 HB2 0.01 -0.04 0.19 -0.04 1.90 2.02 1z3iX1 ARG 259 HB3 0.01 -0.02 0.01 -0.04 1.80 1.77 1z3iX1 ARG 259 HG2 0.02 -0.03 0.00 -0.04 1.67 1.63 1z3iX1 ARG 259 HG3 0.02 0.09 0.01 -0.04 1.67 1.75 1z3iX1 ARG 259 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 1z3iX1 ARG 259 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 1z3iX1 ILE 260 H 0.02 0.31 0.03 -0.55 8.25 8.05 1z3iX1 ILE 260 HA -0.00 0.12 0.68 -0.75 4.18 4.23 1z3iX1 ILE 260 HB -0.00 0.06 0.10 -0.04 1.89 2.01 1z3iX1 ILE 260 HG12 -0.04 0.04 -0.36 -0.04 1.49 1.09 1z3iX1 ILE 260 HG13 -0.02 -0.15 -0.88 -0.04 1.21 0.12 1z3iX1 ILE 260 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 1z3iX1 ILE 260 HD13 -0.04 0.06 -0.05 -0.04 0.88 0.80 1z3iX1 PRO 261 HA 0.05 0.05 0.24 -0.51 4.44 4.27 1z3iX1 PRO 261 HB2 0.05 0.01 -0.02 -0.04 2.28 2.27 1z3iX1 PRO 261 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1z3iX1 PRO 261 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 1z3iX1 PRO 261 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 1z3iX1 PRO 261 HD2 0.01 0.13 0.16 -0.04 3.68 3.95 1z3iX1 PRO 261 HD3 0.02 0.16 0.02 -0.04 3.65 3.80 1z3iX1 THR 262 H 0.06 0.09 -0.46 -0.55 8.28 7.42 1z3iX1 THR 262 HA 0.11 0.41 0.98 -0.75 4.39 5.14 1z3iX1 THR 262 HB 0.11 -0.03 -0.04 -0.04 4.32 4.32 1z3iX1 THR 262 HG23 0.29 -0.01 -0.02 -0.04 1.22 1.45 1z3iX1 PRO 263 HA 0.10 0.20 0.43 -0.51 4.44 4.65 1z3iX1 PRO 263 HB2 0.10 -0.09 0.08 -0.04 2.28 2.34 1z3iX1 PRO 263 HB3 0.05 0.19 0.19 -0.04 2.02 2.42 1z3iX1 PRO 263 HG2 0.17 -0.10 -0.01 -0.04 2.03 2.05 1z3iX1 PRO 263 HG3 0.12 0.11 0.09 -0.04 2.03 2.31 1z3iX1 PRO 263 HD2 0.12 0.06 0.13 -0.04 3.68 3.95 1z3iX1 PRO 263 HD3 0.10 0.25 -0.13 -0.04 3.65 3.83 1z3iX1 ILE 264 H 0.17 0.24 -0.18 -0.55 8.25 7.93 1z3iX1 ILE 264 HA 0.15 0.22 1.10 -0.75 4.18 4.90 1z3iX1 ILE 264 HB 0.06 -0.06 0.05 -0.04 1.89 1.89 1z3iX1 ILE 264 HG12 0.13 -0.00 -0.14 -0.04 1.49 1.43 1z3iX1 ILE 264 HG13 0.15 0.03 -0.31 -0.04 1.21 1.04 1z3iX1 ILE 264 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.63 1z3iX1 ILE 264 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.83 1z3iX1 LEU 265 H -0.11 0.76 0.38 -0.55 8.37 8.86 1z3iX1 LEU 265 HA -0.29 0.26 1.08 -0.75 4.35 4.65 1z3iX1 LEU 265 HB2 -1.88 0.11 -0.02 -0.04 1.64 -0.19 1z3iX1 LEU 265 HB3 -0.91 0.05 0.17 -0.04 1.64 0.90 1z3iX1 LEU 265 HG -0.33 -0.15 -0.41 -0.04 1.64 0.70 1z3iX1 LEU 265 HD13 -0.27 0.01 -0.17 -0.04 0.93 0.45 1z3iX1 LEU 265 HD23 -0.40 -0.00 -0.13 -0.04 0.89 0.31 1z3iX1 ILE 266 H -0.12 0.78 0.38 -0.55 8.25 8.74 1z3iX1 ILE 266 HA -0.24 0.33 1.03 -0.75 4.18 4.55 1z3iX1 ILE 266 HB 0.04 -0.03 0.18 -0.04 1.89 2.04 1z3iX1 ILE 266 HG12 -0.21 -0.04 -0.06 -0.04 1.49 1.14 1z3iX1 ILE 266 HG13 -0.12 0.05 -0.52 -0.04 1.21 0.58 1z3iX1 ILE 266 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1z3iX1 ILE 266 HD13 0.14 -0.00 -0.25 -0.04 0.88 0.73 1z3iX1 ILE 267 H -0.22 0.48 0.24 -0.55 8.25 8.19 1z3iX1 ILE 267 HA -0.07 0.39 1.11 -0.75 4.18 4.85 1z3iX1 ILE 267 HB -0.03 0.00 -0.11 -0.04 1.89 1.71 1z3iX1 ILE 267 HG12 0.02 0.05 -0.12 -0.04 1.49 1.40 1z3iX1 ILE 267 HG13 -0.16 -0.02 -0.20 -0.04 1.21 0.79 1z3iX1 ILE 267 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1z3iX1 ILE 267 HD13 -0.29 0.03 -0.12 -0.04 0.88 0.47 1z3iX1 SER 268 H -0.02 0.25 0.31 -0.55 8.46 8.46 1z3iX1 SER 268 HA -0.03 0.49 0.76 -0.75 4.49 4.96 1z3iX1 SER 268 HB2 0.07 -0.16 0.21 -0.04 3.95 4.03 1z3iX1 SER 268 HB3 0.03 0.14 0.20 -0.04 3.93 4.26 1z3iX1 TYR 269 H 0.16 0.37 0.17 -0.55 8.29 8.44 1z3iX1 TYR 269 HA 0.07 0.16 0.46 -0.75 4.56 4.49 1z3iX1 TYR 269 HB2 0.00 -0.09 0.08 -0.04 3.06 3.01 1z3iX1 TYR 269 HB3 0.02 0.02 -0.05 -0.04 2.98 2.93 1z3iX1 TYR 269 HD2 -0.04 -0.06 -0.26 -0.04 7.15 6.74 1z3iX1 TYR 269 HE2 -0.13 0.06 -0.14 -0.04 6.85 6.59 1z3iX1 GLU 270 H 0.14 0.02 -0.15 -0.55 8.60 8.07 1z3iX1 GLU 270 HA 0.10 0.12 0.31 -0.75 4.29 4.07 1z3iX1 GLU 270 HB2 0.08 -0.04 0.13 -0.04 2.09 2.22 1z3iX1 GLU 270 HB3 0.07 -0.06 0.10 -0.04 1.99 2.06 1z3iX1 GLU 270 HG2 0.06 0.06 -0.11 -0.04 2.34 2.31 1z3iX1 GLU 270 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 1z3iX1 THR 271 H 0.08 0.01 -0.12 -0.55 8.28 7.70 1z3iX1 THR 271 HA 0.14 0.10 0.39 -0.75 4.39 4.27 1z3iX1 THR 271 HB 0.03 0.07 0.06 -0.04 4.32 4.44 1z3iX1 THR 271 HG23 -0.10 0.04 -0.15 -0.04 1.22 0.97 1z3iX1 PHE 272 H 0.17 0.51 -0.23 -0.55 8.34 8.24 1z3iX1 PHE 272 HA -0.00 0.07 0.28 -0.75 4.62 4.21 1z3iX1 PHE 272 HB2 -0.13 0.03 -0.04 -0.04 3.15 2.97 1z3iX1 PHE 272 HB3 -0.09 -0.03 0.09 -0.04 3.06 2.99 1z3iX1 PHE 272 HD2 -0.06 -0.02 -0.13 -0.04 7.28 7.04 1z3iX1 PHE 272 HE2 -0.06 0.07 -0.12 -0.04 7.38 7.23 1z3iX1 PHE 272 HZ -0.05 0.10 -0.36 -0.04 7.32 6.97 1z3iX1 ARG 273 H 0.14 0.54 -0.23 -0.55 8.46 8.36 1z3iX1 ARG 273 HA -0.26 0.06 0.35 -0.75 4.34 3.74 1z3iX1 ARG 273 HB2 0.01 -0.09 -0.05 -0.04 1.90 1.73 1z3iX1 ARG 273 HB3 0.14 0.05 0.07 -0.04 1.80 2.02 1z3iX1 ARG 273 HG2 0.07 0.16 0.10 -0.04 1.67 1.95 1z3iX1 ARG 273 HG3 0.01 0.04 -0.24 -0.04 1.67 1.43 1z3iX1 ARG 273 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1z3iX1 ARG 273 HD3 0.03 -0.11 -0.05 -0.04 3.22 3.04 1z3iX1 LEU 274 H 0.03 0.29 -0.33 -0.55 8.37 7.82 1z3iX1 LEU 274 HA -0.10 0.10 0.58 -0.75 4.35 4.17 1z3iX1 LEU 274 HB2 0.12 0.04 0.08 -0.04 1.64 1.84 1z3iX1 LEU 274 HB3 -0.14 -0.04 0.14 -0.04 1.64 1.57 1z3iX1 LEU 274 HG 0.04 0.29 0.10 -0.04 1.64 2.03 1z3iX1 LEU 274 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.88 1z3iX1 LEU 274 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 1z3iX1 HIS 275 H -0.06 0.34 -0.40 -0.55 8.41 7.74 1z3iX1 HIS 275 HA -0.05 0.17 0.94 -0.75 4.63 4.93 1z3iX1 HIS 275 HB2 -0.04 0.16 -0.04 -0.04 3.26 3.30 1z3iX1 HIS 275 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.17 1z3iX1 HIS 275 HD2 -0.01 0.07 -0.12 -0.04 6.97 6.86 1z3iX1 HIS 275 HE1 -0.00 0.10 0.14 -0.04 7.75 7.94 1z3iX1 ALA 276 H -0.22 0.24 -0.04 -0.55 8.40 7.83 1z3iX1 ALA 276 HA -0.17 0.07 0.18 -0.75 4.34 3.66 1z3iX1 ALA 276 HB3 -0.57 0.07 0.10 -0.04 1.41 0.97 1z3iX1 GLU 277 H -0.06 0.06 -0.52 -0.55 8.60 7.54 1z3iX1 GLU 277 HA 0.04 0.10 0.41 -0.75 4.29 4.08 1z3iX1 GLU 277 HB2 -0.01 0.06 -0.00 -0.04 2.09 2.09 1z3iX1 GLU 277 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1z3iX1 GLU 277 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.22 1z3iX1 GLU 277 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.23 1z3iX1 VAL 278 H 0.03 0.27 -0.14 -0.55 8.24 7.85 1z3iX1 VAL 278 HA 0.05 0.05 0.39 -0.75 4.13 3.86 1z3iX1 VAL 278 HB 0.08 0.04 0.01 -0.04 2.12 2.20 1z3iX1 VAL 278 HG13 0.07 0.01 -0.16 -0.04 0.97 0.85 1z3iX1 VAL 278 HG23 0.08 -0.03 0.06 -0.04 0.95 1.01 1z3iX1 LEU 279 H 0.06 0.11 -0.49 -0.55 8.37 7.50 1z3iX1 LEU 279 HA 0.10 0.13 0.27 -0.75 4.35 4.09 1z3iX1 LEU 279 HB2 0.08 0.11 -0.03 -0.04 1.64 1.76 1z3iX1 LEU 279 HB3 0.13 -0.02 -0.01 -0.04 1.64 1.69 1z3iX1 LEU 279 HG 0.09 -0.08 -0.09 -0.04 1.64 1.52 1z3iX1 LEU 279 HD13 0.20 -0.03 -0.07 -0.04 0.93 0.98 1z3iX1 LEU 279 HD23 0.19 0.01 -0.14 -0.04 0.89 0.91 1z3iX1 HIS 280 H 0.15 0.22 -0.49 -0.55 8.41 7.74 1z3iX1 HIS 280 HA 0.03 0.33 0.22 -0.75 4.63 4.46 1z3iX1 HIS 280 HB2 0.01 -0.11 0.09 -0.04 3.26 3.22 1z3iX1 HIS 280 HB3 0.01 0.03 0.07 -0.04 3.20 3.27 1z3iX1 HIS 280 HD2 0.01 -0.13 0.03 -0.04 6.97 6.84 1z3iX1 HIS 280 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 1z3iX1 LYS 281 H -0.11 0.32 0.28 -0.55 8.42 8.35 1z3iX1 LYS 281 HA 0.02 0.01 0.41 -0.75 4.32 4.01 1z3iX1 LYS 281 HB2 0.25 0.09 -0.23 -0.04 1.87 1.94 1z3iX1 LYS 281 HB3 0.09 -0.03 0.25 -0.04 1.79 2.06 1z3iX1 LYS 281 HG2 0.13 0.03 0.07 -0.04 1.46 1.65 1z3iX1 LYS 281 HG3 0.24 -0.06 -0.01 -0.04 1.46 1.58 1z3iX1 LYS 281 HD2 0.06 -0.03 0.06 -0.04 1.69 1.73 1z3iX1 LYS 281 HD3 0.03 0.04 0.10 -0.04 1.68 1.81 1z3iX1 LYS 281 HE2 0.10 -0.05 0.03 -0.04 2.99 3.02 1z3iX1 LYS 281 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 1z3iX1 GLY 282 H 0.04 0.44 -0.17 -0.55 8.43 8.19 1z3iX1 GLY 282 HA2 0.02 0.12 0.54 -0.51 4.01 4.18 1z3iX1 GLY 282 HA3 0.04 0.03 0.20 -0.51 4.01 3.77 1z3iX1 LYS 283 H -0.00 0.05 -0.36 -0.55 8.42 7.55 1z3iX1 LYS 283 HA -0.02 0.01 0.31 -0.75 4.32 3.86 1z3iX1 LYS 283 HB2 -0.04 0.16 -0.03 -0.04 1.87 1.91 1z3iX1 LYS 283 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 1z3iX1 LYS 283 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1z3iX1 LYS 283 HG3 -0.01 0.05 -0.10 -0.04 1.46 1.35 1z3iX1 LYS 283 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 1z3iX1 LYS 283 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1z3iX1 LYS 283 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1z3iX1 LYS 283 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1z3iX1 VAL 284 H 0.01 0.16 -0.06 -0.55 8.24 7.80 1z3iX1 VAL 284 HA 0.00 0.20 0.88 -0.75 4.13 4.46 1z3iX1 VAL 284 HB 0.06 -0.04 -0.05 -0.04 2.12 2.05 1z3iX1 VAL 284 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.74 1z3iX1 VAL 284 HG23 0.14 0.03 -0.20 -0.04 0.95 0.88 1z3iX1 GLY 285 H -0.00 0.40 0.30 -0.55 8.43 8.57 1z3iX1 GLY 285 HA2 -0.05 0.06 0.52 -0.51 4.01 4.03 1z3iX1 GLY 285 HA3 -0.03 -0.00 0.41 -0.51 4.01 3.88 1z3iX1 LEU 286 H 0.01 0.26 0.20 -0.55 8.37 8.29 1z3iX1 LEU 286 HA -0.02 0.49 1.03 -0.75 4.35 5.10 1z3iX1 LEU 286 HB2 -0.01 0.06 -0.20 -0.04 1.64 1.46 1z3iX1 LEU 286 HB3 0.01 -0.08 0.03 -0.04 1.64 1.57 1z3iX1 LEU 286 HG 0.00 -0.06 -0.35 -0.04 1.64 1.20 1z3iX1 LEU 286 HD13 -0.00 0.06 -0.17 -0.04 0.93 0.78 1z3iX1 LEU 286 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 1z3iX1 VAL 287 H 0.01 0.61 0.38 -0.55 8.24 8.68 1z3iX1 VAL 287 HA -0.05 0.29 1.04 -0.75 4.13 4.66 1z3iX1 VAL 287 HB 0.11 -0.12 -0.13 -0.04 2.12 1.93 1z3iX1 VAL 287 HG13 -0.08 -0.03 -0.03 -0.04 0.97 0.80 1z3iX1 VAL 287 HG23 0.13 0.06 -0.02 -0.04 0.95 1.08 1z3iX1 ILE 288 H -0.16 0.56 0.34 -0.55 8.25 8.45 1z3iX1 ILE 288 HA -0.01 0.40 1.00 -0.75 4.18 4.82 1z3iX1 ILE 288 HB -0.27 -0.08 0.21 -0.04 1.89 1.71 1z3iX1 ILE 288 HG12 0.02 0.08 0.00 -0.04 1.49 1.55 1z3iX1 ILE 288 HG13 -0.04 0.00 -0.41 -0.04 1.21 0.72 1z3iX1 ILE 288 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 1z3iX1 ILE 288 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1z3iX1 CYS 289 H 0.03 0.45 0.15 -0.55 8.50 8.58 1z3iX1 CYS 289 HA -0.19 0.08 0.87 -0.75 4.58 4.58 1z3iX1 CYS 289 HB2 0.08 -0.05 0.25 -0.04 2.97 3.21 1z3iX1 CYS 289 HB3 0.08 -0.02 0.05 -0.04 2.97 3.04 1z3iX1 ASP 290 H -0.09 0.89 0.35 -0.55 8.40 9.00 1z3iX1 ASP 290 HA 0.18 0.04 0.67 -0.75 4.63 4.77 1z3iX1 ASP 290 HB2 0.13 0.09 0.06 -0.04 2.71 2.96 1z3iX1 ASP 290 HB3 0.18 -0.03 0.18 -0.04 2.70 3.00 1z3iX1 GLU 291 H 0.20 0.13 0.13 -0.55 8.60 8.51 1z3iX1 GLU 291 HA 0.14 -0.02 0.32 -0.75 4.29 3.97 1z3iX1 GLU 291 HB2 0.13 -0.00 -0.04 -0.04 2.09 2.14 1z3iX1 GLU 291 HB3 0.04 0.10 -0.07 -0.04 1.99 2.03 1z3iX1 GLU 291 HG2 -0.30 -0.07 0.15 -0.04 2.34 2.08 1z3iX1 GLU 291 HG3 0.03 -0.01 0.05 -0.04 2.34 2.38 1z3iX1 GLY 292 H 0.12 0.85 0.01 -0.55 8.43 8.85 1z3iX1 GLY 292 HA2 -0.01 0.04 0.11 -0.51 4.01 3.65 1z3iX1 GLY 292 HA3 0.08 0.12 0.21 -0.51 4.01 3.91 1z3iX1 HIS 293 H -0.03 0.05 -0.47 -0.55 8.41 7.42 1z3iX1 HIS 293 HA 0.14 0.21 0.55 -0.75 4.63 4.78 1z3iX1 HIS 293 HB2 0.12 0.04 0.04 -0.04 3.26 3.42 1z3iX1 HIS 293 HB3 0.01 0.06 0.02 -0.04 3.20 3.24 1z3iX1 HIS 293 HD2 0.07 -0.01 -0.20 -0.04 6.97 6.79 1z3iX1 HIS 293 HE1 0.06 0.05 -0.01 -0.04 7.75 7.81 1z3iX1 ARG 294 H -0.30 0.40 -0.17 -0.55 8.46 7.84 1z3iX1 ARG 294 HA -0.05 0.05 0.58 -0.75 4.34 4.17 1z3iX1 ARG 294 HB2 -0.17 -0.08 0.12 -0.04 1.90 1.74 1z3iX1 ARG 294 HB3 -0.25 -0.03 0.09 -0.04 1.80 1.57 1z3iX1 ARG 294 HG2 -0.37 0.13 0.05 -0.04 1.67 1.44 1z3iX1 ARG 294 HG3 -0.44 -0.07 -0.16 -0.04 1.67 0.96 1z3iX1 ARG 294 HD2 -0.28 -0.07 0.07 -0.04 3.22 2.90 1z3iX1 ARG 294 HD3 -0.51 0.15 0.02 -0.04 3.22 2.84 1z3iX1 LEU 295 H 0.01 0.32 -0.57 -0.55 8.37 7.59 1z3iX1 LEU 295 HA -0.03 0.04 0.61 -0.75 4.35 4.22 1z3iX1 LEU 295 HB2 0.09 0.18 0.18 -0.04 1.64 2.05 1z3iX1 LEU 295 HB3 -0.20 -0.01 0.06 -0.04 1.64 1.44 1z3iX1 LEU 295 HG -0.16 -0.08 -0.05 -0.04 1.64 1.32 1z3iX1 LEU 295 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.75 1z3iX1 LEU 295 HD23 -0.28 -0.02 -0.14 -0.04 0.89 0.42 1z3iX1 LYS 296 H 0.04 0.30 -0.09 -0.55 8.42 8.11 1z3iX1 LYS 296 HA -0.06 0.27 0.67 -0.75 4.32 4.45 1z3iX1 LYS 296 HB2 -0.03 -0.09 0.11 -0.04 1.87 1.81 1z3iX1 LYS 296 HB3 -0.13 -0.02 0.21 -0.04 1.79 1.80 1z3iX1 LYS 296 HG2 -0.28 0.11 -0.05 -0.04 1.46 1.20 1z3iX1 LYS 296 HG3 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1z3iX1 LYS 296 HD2 -0.08 -0.10 0.08 -0.04 1.69 1.55 1z3iX1 LYS 296 HD3 -0.25 -0.01 0.12 -0.04 1.68 1.50 1z3iX1 LYS 296 HE2 -0.27 -0.01 0.04 -0.04 2.99 2.71 1z3iX1 LYS 296 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1z3iX1 ASN 297 H -0.07 0.43 0.21 -0.55 8.53 8.56 1z3iX1 ASN 297 HA 0.05 0.01 0.23 -0.75 4.76 4.30 1z3iX1 ASN 297 HB2 0.01 0.03 0.13 -0.04 2.88 3.00 1z3iX1 ASN 297 HB3 0.06 0.05 0.01 -0.04 2.79 2.87 1z3iX1 ASN 297 HD21 0.12 -0.18 -0.00 -0.04 7.03 6.93 1z3iX1 ASN 297 HD22 0.09 0.14 0.10 -0.04 7.74 8.02 1z3iX1 SER 298 H 0.02 0.03 -0.39 -0.55 8.46 7.58 1z3iX1 SER 298 HA 0.05 0.16 0.50 -0.75 4.49 4.45 1z3iX1 SER 298 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1z3iX1 SER 298 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 1z3iX1 ASP 299 H 0.10 0.55 -0.20 -0.55 8.40 8.30 1z3iX1 ASP 299 HA 0.05 0.03 0.63 -0.75 4.63 4.59 1z3iX1 ASP 299 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 1z3iX1 ASP 299 HB3 0.08 0.09 0.18 -0.04 2.70 3.01 1z3iX1 ASN 300 H 0.07 0.51 0.13 -0.55 8.53 8.70 1z3iX1 ASN 300 HA 0.17 0.12 0.33 -0.75 4.76 4.63 1z3iX1 ASN 300 HB2 0.07 0.02 0.06 -0.04 2.88 2.99 1z3iX1 ASN 300 HB3 0.07 0.10 0.05 -0.04 2.79 2.97 1z3iX1 ASN 300 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1z3iX1 ASN 300 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 1z3iX1 GLN 301 H 0.05 0.09 -0.06 -0.55 8.47 8.00 1z3iX1 GLN 301 HA 0.03 0.14 0.51 -0.75 4.36 4.29 1z3iX1 GLN 301 HB2 0.03 -0.07 0.05 -0.04 2.15 2.12 1z3iX1 GLN 301 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1z3iX1 GLN 301 HG2 0.03 -0.07 0.11 -0.04 2.40 2.43 1z3iX1 GLN 301 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 1z3iX1 GLN 301 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1z3iX1 GLN 301 HE22 0.02 -0.02 0.03 -0.04 7.69 7.67 1z3iX1 THR 302 H 0.02 0.13 -0.21 -0.55 8.28 7.66 1z3iX1 THR 302 HA 0.09 0.07 0.21 -0.75 4.39 4.00 1z3iX1 THR 302 HB -0.29 0.12 -0.01 -0.04 4.32 4.09 1z3iX1 THR 302 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1z3iX1 TYR 303 H 0.07 0.26 -0.30 -0.55 8.29 7.77 1z3iX1 TYR 303 HA -0.05 0.09 0.33 -0.75 4.56 4.18 1z3iX1 TYR 303 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 1z3iX1 TYR 303 HB3 0.06 0.03 -0.05 -0.04 2.98 2.98 1z3iX1 TYR 303 HD2 -0.03 0.14 -0.07 -0.04 7.15 7.15 1z3iX1 TYR 303 HE2 -0.03 0.08 -0.23 -0.04 6.85 6.63 1z3iX1 LEU 304 H 0.13 0.38 -0.20 -0.55 8.37 8.13 1z3iX1 LEU 304 HA 0.10 0.04 0.45 -0.75 4.35 4.19 1z3iX1 LEU 304 HB2 0.06 0.28 0.27 -0.04 1.64 2.21 1z3iX1 LEU 304 HB3 0.03 0.02 0.04 -0.04 1.64 1.68 1z3iX1 LEU 304 HG 0.05 0.00 0.01 -0.04 1.64 1.65 1z3iX1 LEU 304 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1z3iX1 LEU 304 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1z3iX1 ALA 305 H 0.01 0.60 -0.05 -0.55 8.40 8.41 1z3iX1 ALA 305 HA -0.10 0.01 0.38 -0.75 4.34 3.87 1z3iX1 ALA 305 HB3 -0.35 0.02 0.07 -0.04 1.41 1.11 1z3iX1 LEU 306 H 0.10 0.61 -0.24 -0.55 8.37 8.29 1z3iX1 LEU 306 HA 0.30 -0.01 0.37 -0.75 4.35 4.25 1z3iX1 LEU 306 HB2 -0.07 0.04 0.15 -0.04 1.64 1.71 1z3iX1 LEU 306 HB3 -0.13 0.01 -0.04 -0.04 1.64 1.44 1z3iX1 LEU 306 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 1z3iX1 LEU 306 HD13 -0.87 -0.05 -0.16 -0.04 0.93 -0.18 1z3iX1 LEU 306 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.54 1z3iX1 ASN 307 H 0.13 0.52 -0.18 -0.55 8.53 8.45 1z3iX1 ASN 307 HA 0.15 0.04 0.51 -0.75 4.76 4.70 1z3iX1 ASN 307 HB2 0.10 0.09 0.22 -0.04 2.88 3.25 1z3iX1 ASN 307 HB3 0.09 -0.05 -0.03 -0.04 2.79 2.76 1z3iX1 ASN 307 HD21 0.16 -0.10 -0.05 -0.04 7.03 7.00 1z3iX1 ASN 307 HD22 0.12 -0.03 -0.02 -0.04 7.74 7.76 1z3iX1 SER 308 H 0.05 0.61 -0.05 -0.55 8.46 8.52 1z3iX1 SER 308 HA -0.07 -0.03 0.36 -0.75 4.49 3.99 1z3iX1 SER 308 HB2 0.04 -0.05 0.04 -0.04 3.95 3.95 1z3iX1 SER 308 HB3 0.00 0.14 0.08 -0.04 3.93 4.10 1z3iX1 MET 309 H 0.06 0.36 -0.29 -0.55 8.47 8.06 1z3iX1 MET 309 HA 0.04 0.07 0.13 -0.75 4.52 4.00 1z3iX1 MET 309 HB2 0.19 -0.01 0.04 -0.04 2.15 2.33 1z3iX1 MET 309 HB3 0.16 0.03 0.06 -0.04 2.03 2.24 1z3iX1 MET 309 HG2 0.09 0.04 -0.26 -0.04 2.63 2.46 1z3iX1 MET 309 HG3 0.14 0.01 -0.09 -0.04 2.56 2.58 1z3iX1 MET 309 HE3 0.11 -0.02 -0.06 -0.04 2.10 2.09 1z3iX1 ASN 310 H 0.09 0.39 -0.13 -0.55 8.53 8.33 1z3iX1 ASN 310 HA 0.06 0.01 0.33 -0.75 4.76 4.40 1z3iX1 ASN 310 HB2 -0.05 0.24 -0.08 -0.04 2.88 2.95 1z3iX1 ASN 310 HB3 -0.06 0.06 0.20 -0.04 2.79 2.95 1z3iX1 ASN 310 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.89 1z3iX1 ASN 310 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1z3iX1 ALA 311 H 0.08 0.00 -0.06 -0.55 8.40 7.87 1z3iX1 ALA 311 HA -0.01 0.31 0.74 -0.75 4.34 4.63 1z3iX1 ALA 311 HB3 0.03 -0.03 -0.25 -0.04 1.41 1.12 1z3iX1 GLN 312 H -0.08 0.22 0.19 -0.55 8.47 8.25 1z3iX1 GLN 312 HA -0.12 0.01 0.38 -0.75 4.36 3.88 1z3iX1 GLN 312 HB2 -0.17 -0.01 0.17 -0.04 2.15 2.09 1z3iX1 GLN 312 HB3 -0.21 0.04 0.23 -0.04 2.02 2.04 1z3iX1 GLN 312 HG2 -0.51 0.01 -0.13 -0.04 2.40 1.72 1z3iX1 GLN 312 HG3 -0.32 -0.06 0.04 -0.04 2.39 2.01 1z3iX1 GLN 312 HE21 -0.93 -0.00 -0.02 -0.04 6.97 5.98 1z3iX1 GLN 312 HE22 -2.74 -0.01 -0.08 -0.04 7.69 4.82 1z3iX1 ARG 313 H -0.10 0.36 0.21 -0.55 8.46 8.38 1z3iX1 ARG 313 HA -0.03 0.31 1.06 -0.75 4.34 4.92 1z3iX1 ARG 313 HB2 -0.04 -0.05 0.20 -0.04 1.90 1.96 1z3iX1 ARG 313 HB3 -0.05 0.14 0.22 -0.04 1.80 2.07 1z3iX1 ARG 313 HG2 -0.07 0.36 0.32 -0.04 1.67 2.23 1z3iX1 ARG 313 HG3 -0.05 -0.17 0.00 -0.04 1.67 1.42 1z3iX1 ARG 313 HD2 -0.10 -0.11 -0.04 -0.04 3.22 2.93 1z3iX1 ARG 313 HD3 -0.13 0.20 0.05 -0.04 3.22 3.31 1z3iX1 ARG 314 H -0.07 0.68 0.43 -0.55 8.46 8.95 1z3iX1 ARG 314 HA -0.01 0.10 0.96 -0.75 4.34 4.63 1z3iX1 ARG 314 HB2 -0.30 0.01 0.17 -0.04 1.90 1.75 1z3iX1 ARG 314 HB3 -0.24 -0.15 -0.08 -0.04 1.80 1.30 1z3iX1 ARG 314 HG2 -0.50 -0.13 -0.16 -0.04 1.67 0.84 1z3iX1 ARG 314 HG3 -0.19 0.04 -0.79 -0.04 1.67 0.69 1z3iX1 ARG 314 HD2 -0.33 0.03 0.01 -0.04 3.22 2.89 1z3iX1 ARG 314 HD3 -0.99 0.07 -0.04 -0.04 3.22 2.22 1z3iX1 VAL 315 H 0.04 0.73 0.41 -0.55 8.24 8.87 1z3iX1 VAL 315 HA 0.06 0.31 1.19 -0.75 4.13 4.93 1z3iX1 VAL 315 HB 0.06 -0.06 0.24 -0.04 2.12 2.32 1z3iX1 VAL 315 HG13 0.11 -0.03 -0.17 -0.04 0.97 0.84 1z3iX1 VAL 315 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 1z3iX1 LEU 316 H 0.10 0.77 0.36 -0.55 8.37 9.05 1z3iX1 LEU 316 HA 0.13 0.14 1.09 -0.75 4.35 4.95 1z3iX1 LEU 316 HB2 0.23 0.02 -0.01 -0.04 1.64 1.84 1z3iX1 LEU 316 HB3 0.13 0.02 0.12 -0.04 1.64 1.87 1z3iX1 LEU 316 HG 0.12 0.01 0.01 -0.04 1.64 1.74 1z3iX1 LEU 316 HD13 0.18 0.02 -0.02 -0.04 0.93 1.08 1z3iX1 LEU 316 HD23 0.09 -0.03 -0.41 -0.04 0.89 0.50 1z3iX1 ILE 317 H 0.12 0.61 0.31 -0.55 8.25 8.75 1z3iX1 ILE 317 HA 0.12 0.33 0.92 -0.75 4.18 4.78 1z3iX1 ILE 317 HB 0.18 -0.12 0.29 -0.04 1.89 2.20 1z3iX1 ILE 317 HG12 0.17 0.03 -0.01 -0.04 1.49 1.64 1z3iX1 ILE 317 HG13 0.15 0.03 -0.26 -0.04 1.21 1.09 1z3iX1 ILE 317 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1z3iX1 ILE 317 HD13 0.29 -0.00 -0.12 -0.04 0.88 1.01 1z3iX1 SER 318 H 0.09 0.74 0.23 -0.55 8.46 8.97 1z3iX1 SER 318 HA 0.32 -0.15 0.57 -0.75 4.49 4.48 1z3iX1 SER 318 HB2 0.09 -0.14 -0.03 -0.04 3.95 3.83 1z3iX1 SER 318 HB3 0.10 -0.01 -0.33 -0.04 3.93 3.65 1z3iX1 GLY 319 H -0.22 -0.06 0.06 -0.55 8.43 7.67 1z3iX1 GLY 319 HA2 -0.03 0.13 0.40 -0.51 4.01 4.00 1z3iX1 GLY 319 HA3 -0.23 -0.12 0.30 -0.51 4.01 3.45 1z3iX1 THR 320 H -0.28 -0.11 -0.04 -0.55 8.28 7.29 1z3iX1 THR 320 HA -0.07 0.22 0.56 -0.75 4.39 4.35 1z3iX1 THR 320 HB -0.05 0.24 0.09 -0.04 4.32 4.56 1z3iX1 THR 320 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.07 1z3iX1 PRO 321 HA -0.06 0.12 0.56 -0.51 4.44 4.56 1z3iX1 PRO 321 HB2 -0.03 -0.15 -0.10 -0.04 2.28 1.95 1z3iX1 PRO 321 HB3 -0.04 0.11 0.04 -0.04 2.02 2.09 1z3iX1 PRO 321 HG2 -0.03 -0.04 -0.18 -0.04 2.03 1.74 1z3iX1 PRO 321 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 1z3iX1 PRO 321 HD2 -0.04 0.23 0.16 -0.04 3.68 3.98 1z3iX1 PRO 321 HD3 -0.04 0.21 0.06 -0.04 3.65 3.84 1z3iX1 ILE 322 H -0.08 0.16 0.05 -0.55 8.25 7.83 1z3iX1 ILE 322 HA -0.20 0.15 0.46 -0.75 4.18 3.84 1z3iX1 ILE 322 HB -0.16 0.05 -0.02 -0.04 1.89 1.73 1z3iX1 ILE 322 HG12 -0.60 0.03 -0.13 -0.04 1.49 0.74 1z3iX1 ILE 322 HG13 -1.30 -0.04 -0.12 -0.04 1.21 -0.28 1z3iX1 ILE 322 HG23 -0.08 0.00 -0.22 -0.04 0.93 0.59 1z3iX1 ILE 322 HD13 -0.33 0.02 -0.33 -0.04 0.88 0.20 1z3iX1 GLN 323 H -0.03 0.13 -0.02 -0.55 8.47 8.00 1z3iX1 GLN 323 HA 0.01 0.06 -0.01 -0.75 4.36 3.66 1z3iX1 GLN 323 HB2 0.01 0.07 0.00 -0.04 2.15 2.19 1z3iX1 GLN 323 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 1z3iX1 GLN 323 HG2 -0.01 -0.08 -0.01 -0.04 2.40 2.26 1z3iX1 GLN 323 HG3 0.00 0.11 -0.03 -0.04 2.39 2.43 1z3iX1 GLN 323 HE21 -0.01 0.10 -0.14 -0.04 6.97 6.88 1z3iX1 GLN 323 HE22 0.00 0.08 -0.05 -0.04 7.69 7.68 1z3iX1 ASN 324 H -0.00 0.07 -0.41 -0.55 8.53 7.65 1z3iX1 ASN 324 HA 0.01 0.13 0.44 -0.75 4.76 4.58 1z3iX1 ASN 324 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.84 1z3iX1 ASN 324 HB3 0.00 -0.08 0.04 -0.04 2.79 2.72 1z3iX1 ASN 324 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.91 1z3iX1 ASN 324 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.58 1z3iX1 ASP 325 H 0.05 0.41 -0.22 -0.55 8.40 8.09 1z3iX1 ASP 325 HA 0.02 0.20 0.84 -0.75 4.63 4.94 1z3iX1 ASP 325 HB2 0.08 -0.10 0.07 -0.04 2.71 2.72 1z3iX1 ASP 325 HB3 0.21 -0.00 0.20 -0.04 2.70 3.07 1z3iX1 LEU 326 H 0.01 0.40 -0.31 -0.55 8.37 7.93 1z3iX1 LEU 326 HA 0.07 0.07 0.15 -0.75 4.35 3.88 1z3iX1 LEU 326 HB2 0.00 0.17 0.06 -0.04 1.64 1.83 1z3iX1 LEU 326 HB3 -0.07 -0.01 -0.16 -0.04 1.64 1.36 1z3iX1 LEU 326 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 1z3iX1 LEU 326 HD13 0.07 0.02 -0.13 -0.04 0.93 0.85 1z3iX1 LEU 326 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1z3iX1 LEU 327 H -0.12 0.17 -0.31 -0.55 8.37 7.57 1z3iX1 LEU 327 HA -0.98 0.08 0.23 -0.75 4.35 2.93 1z3iX1 LEU 327 HB2 -0.09 0.02 -0.01 -0.04 1.64 1.52 1z3iX1 LEU 327 HB3 -0.06 0.02 0.05 -0.04 1.64 1.61 1z3iX1 LEU 327 HG -0.03 0.02 0.01 -0.04 1.64 1.59 1z3iX1 LEU 327 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 1z3iX1 LEU 327 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1z3iX1 GLU 328 H -0.18 0.42 -0.37 -0.55 8.60 7.93 1z3iX1 GLU 328 HA -0.19 0.07 0.68 -0.75 4.29 4.09 1z3iX1 GLU 328 HB2 -0.35 0.22 0.11 -0.04 2.09 2.03 1z3iX1 GLU 328 HB3 -0.41 -0.10 0.20 -0.04 1.99 1.64 1z3iX1 GLU 328 HG2 -0.11 -0.05 -0.05 -0.04 2.34 2.08 1z3iX1 GLU 328 HG3 -0.11 0.04 0.06 -0.04 2.34 2.29 1z3iX1 TYR 329 H -0.24 0.68 -0.33 -0.55 8.29 7.85 1z3iX1 TYR 329 HA 0.01 0.11 0.92 -0.75 4.56 4.85 1z3iX1 TYR 329 HB2 -0.06 0.12 0.01 -0.04 3.06 3.08 1z3iX1 TYR 329 HB3 0.02 -0.09 0.13 -0.04 2.98 2.99 1z3iX1 TYR 329 HD2 0.02 0.12 -0.11 -0.04 7.15 7.14 1z3iX1 TYR 329 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1z3iX1 PHE 330 H -0.08 0.20 -0.10 -0.55 8.34 7.81 1z3iX1 PHE 330 HA 0.24 0.12 0.37 -0.75 4.62 4.60 1z3iX1 PHE 330 HB2 0.11 -0.05 0.11 -0.04 3.15 3.28 1z3iX1 PHE 330 HB3 0.36 0.03 -0.04 -0.04 3.06 3.37 1z3iX1 PHE 330 HD2 0.18 0.00 0.01 -0.04 7.28 7.43 1z3iX1 PHE 330 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 1z3iX1 PHE 330 HZ 0.04 0.01 -0.06 -0.04 7.32 7.27 1z3iX1 SER 331 H 0.12 0.09 -0.13 -0.55 8.46 8.00 1z3iX1 SER 331 HA -0.10 0.08 0.29 -0.75 4.49 4.01 1z3iX1 SER 331 HB2 -0.40 0.01 -0.08 -0.04 3.95 3.44 1z3iX1 SER 331 HB3 -1.43 0.05 -0.08 -0.04 3.93 2.42 1z3iX1 LEU 332 H 0.12 0.07 -0.32 -0.55 8.37 7.70 1z3iX1 LEU 332 HA 0.38 0.03 0.33 -0.75 4.35 4.34 1z3iX1 LEU 332 HB2 0.40 0.13 0.10 -0.04 1.64 2.22 1z3iX1 LEU 332 HB3 0.28 0.07 0.09 -0.04 1.64 2.03 1z3iX1 LEU 332 HG 0.24 -0.03 -0.05 -0.04 1.64 1.75 1z3iX1 LEU 332 HD13 0.12 0.01 -0.10 -0.04 0.93 0.91 1z3iX1 LEU 332 HD23 0.06 -0.00 -0.37 -0.04 0.89 0.53 1z3iX1 VAL 333 H 0.14 0.62 -0.09 -0.55 8.24 8.36 1z3iX1 VAL 333 HA 0.03 0.01 0.32 -0.75 4.13 3.73 1z3iX1 VAL 333 HB 0.13 0.08 0.10 -0.04 2.12 2.39 1z3iX1 VAL 333 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1z3iX1 VAL 333 HG23 0.07 0.00 -0.03 -0.04 0.95 0.95 1z3iX1 HIS 334 H -0.05 0.56 -0.27 -0.55 8.41 8.10 1z3iX1 HIS 334 HA -0.49 0.05 0.33 -0.75 4.63 3.76 1z3iX1 HIS 334 HB2 -1.53 -0.06 -0.02 -0.04 3.26 1.61 1z3iX1 HIS 334 HB3 -0.35 0.03 0.08 -0.04 3.20 2.92 1z3iX1 HIS 334 HD2 -0.46 0.01 -0.16 -0.04 6.97 6.30 1z3iX1 HIS 334 HE1 0.02 -0.12 -0.05 -0.04 7.75 7.55 1z3iX1 PHE 335 H 0.10 0.76 0.03 -0.55 8.34 8.68 1z3iX1 PHE 335 HA -0.19 0.02 0.41 -0.75 4.62 4.10 1z3iX1 PHE 335 HB2 0.22 -0.08 0.05 -0.04 3.15 3.29 1z3iX1 PHE 335 HB3 0.18 0.05 0.15 -0.04 3.06 3.39 1z3iX1 PHE 335 HD2 0.10 -0.01 -0.09 -0.04 7.28 7.24 1z3iX1 PHE 335 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 1z3iX1 PHE 335 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.17 1z3iX1 VAL 336 H 0.08 0.57 -0.13 -0.55 8.24 8.21 1z3iX1 VAL 336 HA -0.29 0.03 0.32 -0.75 4.13 3.44 1z3iX1 VAL 336 HB -0.00 0.08 0.04 -0.04 2.12 2.19 1z3iX1 VAL 336 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 1z3iX1 VAL 336 HG23 0.16 -0.00 -0.06 -0.04 0.95 1.01 1z3iX1 ASN 337 H -0.17 0.42 -0.33 -0.55 8.53 7.90 1z3iX1 ASN 337 HA -0.13 0.13 0.70 -0.75 4.76 4.70 1z3iX1 ASN 337 HB2 -0.13 0.23 0.07 -0.04 2.88 3.01 1z3iX1 ASN 337 HB3 -0.09 -0.10 0.11 -0.04 2.79 2.67 1z3iX1 ASN 337 HD21 -0.02 -0.03 -0.15 -0.04 7.03 6.79 1z3iX1 ASN 337 HD22 -0.05 0.16 0.01 -0.04 7.74 7.82 1z3iX1 SER 338 H -0.30 0.42 -0.27 -0.55 8.46 7.76 1z3iX1 SER 338 HA -0.22 -0.05 0.24 -0.75 4.49 3.70 1z3iX1 SER 338 HB2 -0.25 -0.04 0.07 -0.04 3.95 3.69 1z3iX1 SER 338 HB3 -0.68 0.18 0.12 -0.04 3.93 3.52 1z3iX1 GLY 339 H -0.11 0.09 -0.31 -0.55 8.43 7.56 1z3iX1 GLY 339 HA2 0.01 0.02 0.51 -0.51 4.01 4.04 1z3iX1 GLY 339 HA3 -0.03 0.06 0.54 -0.51 4.01 4.07 1z3iX1 ILE 340 H -0.05 0.41 -0.11 -0.55 8.25 7.94 1z3iX1 ILE 340 HA 0.01 0.25 1.03 -0.75 4.18 4.71 1z3iX1 ILE 340 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 1z3iX1 ILE 340 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.34 1z3iX1 ILE 340 HG13 -0.01 0.05 -0.28 -0.04 1.21 0.93 1z3iX1 ILE 340 HG23 -0.06 -0.00 -0.29 -0.04 0.93 0.53 1z3iX1 ILE 340 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1z3iX1 LEU 341 H -0.01 0.31 0.00 -0.55 8.37 8.13 1z3iX1 LEU 341 HA 0.17 0.13 0.79 -0.75 4.35 4.69 1z3iX1 LEU 341 HB2 -0.02 0.08 -0.16 -0.04 1.64 1.50 1z3iX1 LEU 341 HB3 0.15 -0.13 -0.02 -0.04 1.64 1.61 1z3iX1 LEU 341 HG -0.05 0.09 -0.13 -0.04 1.64 1.51 1z3iX1 LEU 341 HD13 -0.25 -0.02 -0.17 -0.04 0.93 0.45 1z3iX1 LEU 341 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1z3iX1 GLY 342 H 0.07 0.30 -0.20 -0.55 8.43 8.05 1z3iX1 GLY 342 HA2 0.08 0.11 0.25 -0.51 4.01 3.94 1z3iX1 GLY 342 HA3 0.12 -0.03 0.43 -0.51 4.01 4.03 1z3iX1 THR 343 H 0.10 0.07 0.16 -0.55 8.28 8.07 1z3iX1 THR 343 HA 0.15 0.17 0.46 -0.75 4.39 4.42 1z3iX1 THR 343 HB 0.07 -0.06 0.18 -0.04 4.32 4.47 1z3iX1 THR 343 HG23 0.05 -0.15 0.03 -0.04 1.22 1.12 1z3iX1 ALA 344 H 0.12 0.23 0.16 -0.55 8.40 8.36 1z3iX1 ALA 344 HA -0.60 0.14 0.44 -0.75 4.34 3.56 1z3iX1 ALA 344 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1z3iX1 GLN 345 H 0.02 0.10 -0.18 -0.55 8.47 7.87 1z3iX1 GLN 345 HA -0.01 0.10 0.53 -0.75 4.36 4.23 1z3iX1 GLN 345 HB2 0.00 0.05 0.04 -0.04 2.15 2.20 1z3iX1 GLN 345 HB3 0.02 0.01 0.06 -0.04 2.02 2.06 1z3iX1 GLN 345 HG2 0.02 0.06 -0.02 -0.04 2.40 2.41 1z3iX1 GLN 345 HG3 0.03 -0.13 -0.01 -0.04 2.39 2.23 1z3iX1 GLN 345 HE21 0.01 0.04 -0.09 -0.04 6.97 6.89 1z3iX1 GLN 345 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1z3iX1 GLU 346 H 0.05 0.02 -0.21 -0.55 8.60 7.91 1z3iX1 GLU 346 HA 0.03 0.06 0.44 -0.75 4.29 4.07 1z3iX1 GLU 346 HB2 0.10 0.03 0.18 -0.04 2.09 2.36 1z3iX1 GLU 346 HB3 0.10 0.14 -0.00 -0.04 1.99 2.18 1z3iX1 GLU 346 HG2 0.04 0.05 0.05 -0.04 2.34 2.45 1z3iX1 GLU 346 HG3 0.04 -0.08 0.06 -0.04 2.34 2.31 1z3iX1 PHE 347 H 0.16 0.66 -0.24 -0.55 8.34 8.38 1z3iX1 PHE 347 HA 0.16 0.10 0.42 -0.75 4.62 4.53 1z3iX1 PHE 347 HB2 0.03 0.27 -0.06 -0.04 3.15 3.35 1z3iX1 PHE 347 HB3 -0.28 0.02 0.07 -0.04 3.06 2.83 1z3iX1 PHE 347 HD2 -0.11 0.08 -0.06 -0.04 7.28 7.15 1z3iX1 PHE 347 HE2 -0.19 -0.04 -0.12 -0.04 7.38 6.98 1z3iX1 PHE 347 HZ 0.22 -0.04 -0.06 -0.04 7.32 7.40 1z3iX1 LYS 348 H 0.00 0.55 -0.13 -0.55 8.42 8.29 1z3iX1 LYS 348 HA -0.35 -0.12 0.46 -0.75 4.32 3.56 1z3iX1 LYS 348 HB2 -0.05 0.22 0.27 -0.04 1.87 2.27 1z3iX1 LYS 348 HB3 -0.08 0.05 -0.02 -0.04 1.79 1.70 1z3iX1 LYS 348 HG2 -0.06 -0.00 -0.00 -0.04 1.46 1.36 1z3iX1 LYS 348 HG3 -0.14 -0.10 0.06 -0.04 1.46 1.24 1z3iX1 LYS 348 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 1z3iX1 LYS 348 HD3 -0.01 0.25 0.04 -0.04 1.68 1.91 1z3iX1 LYS 348 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1z3iX1 LYS 348 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1z3iX1 LYS 349 H -0.06 0.48 -0.38 -0.55 8.42 7.90 1z3iX1 LYS 349 HA -0.09 -0.02 0.41 -0.75 4.32 3.87 1z3iX1 LYS 349 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 1z3iX1 LYS 349 HB3 -0.04 0.12 0.16 -0.04 1.79 1.99 1z3iX1 LYS 349 HG2 -0.06 0.04 -0.21 -0.04 1.46 1.19 1z3iX1 LYS 349 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1z3iX1 LYS 349 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1z3iX1 LYS 349 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 1z3iX1 LYS 349 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1z3iX1 LYS 349 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1z3iX1 ARG 350 H -0.07 0.62 0.04 -0.55 8.46 8.50 1z3iX1 ARG 350 HA -0.18 0.03 0.47 -0.75 4.34 3.91 1z3iX1 ARG 350 HB2 0.00 0.14 0.18 -0.04 1.90 2.18 1z3iX1 ARG 350 HB3 -0.45 -0.02 -0.04 -0.04 1.80 1.26 1z3iX1 ARG 350 HG2 -0.17 -0.03 0.05 -0.04 1.67 1.47 1z3iX1 ARG 350 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 1z3iX1 ARG 350 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1z3iX1 ARG 350 HD3 0.05 0.04 -0.03 -0.04 3.22 3.24 1z3iX1 PHE 351 H -0.20 0.58 -0.09 -0.55 8.34 8.08 1z3iX1 PHE 351 HA -0.18 0.15 0.65 -0.75 4.62 4.49 1z3iX1 PHE 351 HB2 -0.92 0.13 0.15 -0.04 3.15 2.47 1z3iX1 PHE 351 HB3 -0.43 -0.07 -0.08 -0.04 3.06 2.43 1z3iX1 PHE 351 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.23 1z3iX1 PHE 351 HE2 0.09 0.05 0.00 -0.04 7.38 7.49 1z3iX1 PHE 351 HZ 0.07 0.03 -0.08 -0.04 7.32 7.30 1z3iX1 GLU 352 H -0.69 0.30 0.13 -0.55 8.60 7.80 1z3iX1 GLU 352 HA -0.87 -0.00 0.29 -0.75 4.29 2.95 1z3iX1 GLU 352 HB2 -1.00 -0.00 0.07 -0.04 2.09 1.12 1z3iX1 GLU 352 HB3 -0.47 0.03 0.22 -0.04 1.99 1.72 1z3iX1 GLU 352 HG2 -0.34 0.02 -0.12 -0.04 2.34 1.85 1z3iX1 GLU 352 HG3 -1.25 -0.03 0.03 -0.04 2.34 1.05 1z3iX1 ILE 353 H -0.24 0.76 0.10 -0.55 8.25 8.32 1z3iX1 ILE 353 HA -0.11 -0.05 0.35 -0.75 4.18 3.61 1z3iX1 ILE 353 HB -0.11 0.24 0.12 -0.04 1.89 2.09 1z3iX1 ILE 353 HG12 -0.07 -0.06 -0.00 -0.04 1.49 1.31 1z3iX1 ILE 353 HG13 -0.13 -0.10 0.02 -0.04 1.21 0.96 1z3iX1 ILE 353 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1z3iX1 ILE 353 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 1z3iX1 PRO 354 HA -0.06 -0.02 0.49 -0.51 4.44 4.35 1z3iX1 PRO 354 HB2 -0.10 0.09 0.03 -0.04 2.28 2.26 1z3iX1 PRO 354 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.86 1z3iX1 PRO 354 HG2 -0.17 0.51 -0.09 -0.04 2.03 2.24 1z3iX1 PRO 354 HG3 -0.11 -0.04 0.03 -0.04 2.03 1.87 1z3iX1 PRO 354 HD2 -0.18 0.02 -0.83 -0.04 3.68 2.65 1z3iX1 PRO 354 HD3 -0.14 0.19 -0.06 -0.04 3.65 3.60 1z3iX1 ILE 355 H -0.07 0.65 -0.16 -0.55 8.25 8.11 1z3iX1 ILE 355 HA 0.03 -0.08 0.38 -0.75 4.18 3.76 1z3iX1 ILE 355 HB 0.03 0.12 0.14 -0.04 1.89 2.14 1z3iX1 ILE 355 HG12 0.12 0.04 0.04 -0.04 1.49 1.65 1z3iX1 ILE 355 HG13 0.05 0.15 0.11 -0.04 1.21 1.48 1z3iX1 ILE 355 HG23 0.23 -0.04 -0.15 -0.04 0.93 0.94 1z3iX1 ILE 355 HD13 0.27 -0.04 -0.24 -0.04 0.88 0.83 1z3iX1 LEU 356 H -0.03 0.63 -0.07 -0.55 8.37 8.35 1z3iX1 LEU 356 HA 0.05 0.01 0.45 -0.75 4.35 4.11 1z3iX1 LEU 356 HB2 -0.02 0.12 0.12 -0.04 1.64 1.81 1z3iX1 LEU 356 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 1z3iX1 LEU 356 HG 0.05 0.10 0.06 -0.04 1.64 1.81 1z3iX1 LEU 356 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1z3iX1 LEU 356 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 1z3iX1 LYS 357 H -0.02 0.59 -0.14 -0.55 8.42 8.29 1z3iX1 LYS 357 HA -0.01 -0.01 0.42 -0.75 4.32 3.97 1z3iX1 LYS 357 HB2 -0.03 0.12 0.14 -0.04 1.87 2.06 1z3iX1 LYS 357 HB3 -0.03 0.13 0.22 -0.04 1.79 2.07 1z3iX1 LYS 357 HG2 -0.01 -0.10 -0.11 -0.04 1.46 1.19 1z3iX1 LYS 357 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 1z3iX1 LYS 357 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1z3iX1 LYS 357 HD3 -0.03 0.03 0.00 -0.04 1.68 1.64 1z3iX1 LYS 357 HE2 -0.02 -0.10 -0.01 -0.04 2.99 2.82 1z3iX1 LYS 357 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1z3iX1 GLY 358 H -0.00 0.64 -0.10 -0.55 8.43 8.42 1z3iX1 GLY 358 HA2 0.00 -0.19 0.20 -0.51 4.01 3.52 1z3iX1 GLY 358 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 1z3iX1 ARG 359 H 0.02 0.34 -0.32 -0.55 8.46 7.96 1z3iX1 ARG 359 HA 0.02 0.05 0.53 -0.75 4.34 4.19 1z3iX1 ARG 359 HB2 0.05 0.09 0.11 -0.04 1.90 2.10 1z3iX1 ARG 359 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 1z3iX1 ARG 359 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 1z3iX1 ARG 359 HG3 0.03 -0.01 0.10 -0.04 1.67 1.75 1z3iX1 ARG 359 HD2 0.06 0.01 -0.01 -0.04 3.22 3.24 1z3iX1 ARG 359 HD3 0.03 -0.05 0.00 -0.04 3.22 3.17 1z3iX1 ASP 360 H 0.01 0.25 -0.49 -0.55 8.40 7.63 1z3iX1 ASP 360 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 1z3iX1 ASP 360 HB2 0.00 0.18 0.16 -0.04 2.71 3.02 1z3iX1 ASP 360 HB3 0.00 -0.07 -0.02 -0.04 2.70 2.58 1z3iX1 ALA 361 H 0.01 0.12 0.13 -0.55 8.40 8.11 1z3iX1 ALA 361 HA 0.01 0.10 0.31 -0.75 4.34 4.00 1z3iX1 ALA 361 HB3 0.01 0.01 0.19 -0.04 1.41 1.57 1z3iX1 ASP 362 H 0.00 0.29 0.46 -0.55 8.40 8.61 1z3iX1 ASP 362 HA 0.00 0.03 0.34 -0.75 4.63 4.25 1z3iX1 ASP 362 HB2 0.00 -0.05 0.18 -0.04 2.71 2.80 1z3iX1 ASP 362 HB3 0.00 0.28 0.30 -0.04 2.70 3.23 1z3iX1 ALA 363 H 0.00 0.16 0.31 -0.55 8.40 8.33 1z3iX1 ALA 363 HA -0.00 0.10 0.55 -0.75 4.34 4.23 1z3iX1 ALA 363 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 1z3iX1 SER 364 H -0.00 0.09 0.19 -0.55 8.46 8.20 1z3iX1 SER 364 HA -0.00 0.28 0.08 -0.75 4.49 4.10 1z3iX1 SER 364 HB2 -0.00 0.09 0.23 -0.04 3.95 4.22 1z3iX1 SER 364 HB3 -0.00 0.13 0.17 -0.04 3.93 4.18 1z3iX1 ASP 365 H 0.00 0.16 -0.40 -0.55 8.40 7.61 1z3iX1 ASP 365 HA 0.00 0.09 0.38 -0.75 4.63 4.34 1z3iX1 ASP 365 HB2 0.00 0.11 -0.36 -0.04 2.71 2.42 1z3iX1 ASP 365 HB3 -0.00 0.03 0.20 -0.04 2.70 2.89 1z3iX1 LYS 366 H -0.00 0.63 -0.41 -0.55 8.42 8.08 1z3iX1 LYS 366 HA -0.00 0.16 0.65 -0.75 4.32 4.37 1z3iX1 LYS 366 HB2 -0.01 0.09 0.12 -0.04 1.87 2.04 1z3iX1 LYS 366 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1z3iX1 LYS 366 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1z3iX1 LYS 366 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1z3iX1 LYS 366 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1z3iX1 LYS 366 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.52 1z3iX1 LYS 366 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1z3iX1 LYS 366 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1z3iX1 ASP 367 H -0.01 0.04 -0.16 -0.55 8.40 7.72 1z3iX1 ASP 367 HA -0.01 0.17 0.45 -0.75 4.63 4.48 1z3iX1 ASP 367 HB2 -0.01 -0.43 0.16 -0.04 2.71 2.39 1z3iX1 ASP 367 HB3 -0.01 0.17 -0.11 -0.04 2.70 2.71 1z3iX1 ARG 368 H -0.00 -0.11 -0.34 -0.55 8.46 7.46 1z3iX1 ARG 368 HA 0.01 0.17 0.47 -0.75 4.34 4.23 1z3iX1 ARG 368 HB2 0.00 -0.13 0.10 -0.04 1.90 1.83 1z3iX1 ARG 368 HB3 0.00 0.11 0.07 -0.04 1.80 1.94 1z3iX1 ARG 368 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.56 1z3iX1 ARG 368 HG3 0.01 0.25 0.08 -0.04 1.67 1.97 1z3iX1 ARG 368 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1z3iX1 ARG 368 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1z3iX1 ALA 369 H 0.00 0.33 -0.38 -0.55 8.40 7.81 1z3iX1 ALA 369 HA 0.01 0.02 0.33 -0.75 4.34 3.94 1z3iX1 ALA 369 HB3 0.00 0.05 0.12 -0.04 1.41 1.53 1z3iX1 ALA 370 H -0.01 0.44 -0.17 -0.55 8.40 8.11 1z3iX1 ALA 370 HA -0.02 0.04 0.43 -0.75 4.34 4.03 1z3iX1 ALA 370 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1z3iX1 GLY 371 H -0.01 0.50 -0.14 -0.55 8.43 8.23 1z3iX1 GLY 371 HA2 -0.01 0.00 0.10 -0.51 4.01 3.59 1z3iX1 GLY 371 HA3 0.01 0.11 0.25 -0.51 4.01 3.87 1z3iX1 GLU 372 H 0.02 0.54 -0.06 -0.55 8.60 8.56 1z3iX1 GLU 372 HA 0.05 -0.02 0.42 -0.75 4.29 3.99 1z3iX1 GLU 372 HB2 0.03 0.08 0.12 -0.04 2.09 2.26 1z3iX1 GLU 372 HB3 0.02 0.07 0.10 -0.04 1.99 2.14 1z3iX1 GLU 372 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1z3iX1 GLU 372 HG3 0.03 -0.02 -0.10 -0.04 2.34 2.21 1z3iX1 GLN 373 H 0.02 0.53 -0.20 -0.55 8.47 8.28 1z3iX1 GLN 373 HA 0.03 -0.03 0.44 -0.75 4.36 4.05 1z3iX1 GLN 373 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1z3iX1 GLN 373 HB3 -0.01 0.24 0.19 -0.04 2.02 2.40 1z3iX1 GLN 373 HG2 0.00 -0.01 -0.13 -0.04 2.40 2.23 1z3iX1 GLN 373 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 1z3iX1 GLN 373 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1z3iX1 GLN 373 HE22 -0.03 0.06 0.02 -0.04 7.69 7.71 1z3iX1 LYS 374 H 0.01 0.46 -0.17 -0.55 8.42 8.17 1z3iX1 LYS 374 HA 0.03 0.02 0.51 -0.75 4.32 4.13 1z3iX1 LYS 374 HB2 0.00 0.12 0.21 -0.04 1.87 2.17 1z3iX1 LYS 374 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1z3iX1 LYS 374 HG2 -0.12 0.03 0.06 -0.04 1.46 1.39 1z3iX1 LYS 374 HG3 -0.21 0.11 0.11 -0.04 1.46 1.44 1z3iX1 LYS 374 HD2 -0.81 0.08 -0.03 -0.04 1.69 0.89 1z3iX1 LYS 374 HD3 -0.37 -0.09 0.05 -0.04 1.68 1.23 1z3iX1 LYS 374 HE2 -0.15 -0.04 -0.02 -0.04 2.99 2.74 1z3iX1 LYS 374 HE3 -0.23 0.03 0.03 -0.04 2.99 2.78 1z3iX1 LEU 375 H 0.11 0.57 -0.02 -0.55 8.37 8.49 1z3iX1 LEU 375 HA 0.22 -0.03 0.43 -0.75 4.35 4.21 1z3iX1 LEU 375 HB2 0.13 -0.00 0.10 -0.04 1.64 1.82 1z3iX1 LEU 375 HB3 0.09 0.16 0.19 -0.04 1.64 2.04 1z3iX1 LEU 375 HG 0.08 -0.01 -0.15 -0.04 1.64 1.53 1z3iX1 LEU 375 HD13 0.13 -0.03 -0.00 -0.04 0.93 0.98 1z3iX1 LEU 375 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 1z3iX1 GLN 376 H 0.09 0.64 -0.12 -0.55 8.47 8.53 1z3iX1 GLN 376 HA 0.07 -0.02 0.47 -0.75 4.36 4.13 1z3iX1 GLN 376 HB2 0.06 0.18 0.15 -0.04 2.15 2.51 1z3iX1 GLN 376 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 1z3iX1 GLN 376 HG2 0.05 0.21 0.04 -0.04 2.40 2.65 1z3iX1 GLN 376 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.33 1z3iX1 GLN 376 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.91 1z3iX1 GLN 376 HE22 0.05 0.01 -0.05 -0.04 7.69 7.65 1z3iX1 GLU 377 H 0.15 0.46 -0.17 -0.55 8.60 8.49 1z3iX1 GLU 377 HA 0.13 0.02 0.45 -0.75 4.29 4.13 1z3iX1 GLU 377 HB2 0.39 0.17 0.23 -0.04 2.09 2.84 1z3iX1 GLU 377 HB3 0.36 -0.03 -0.01 -0.04 1.99 2.28 1z3iX1 GLU 377 HG2 0.10 -0.04 0.05 -0.04 2.34 2.41 1z3iX1 GLU 377 HG3 0.09 0.15 0.09 -0.04 2.34 2.62 1z3iX1 LEU 378 H 0.27 0.56 -0.12 -0.55 8.37 8.53 1z3iX1 LEU 378 HA -0.07 0.03 0.37 -0.75 4.35 3.92 1z3iX1 LEU 378 HB2 0.19 0.18 0.18 -0.04 1.64 2.14 1z3iX1 LEU 378 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.65 1z3iX1 LEU 378 HG -0.49 0.02 -0.03 -0.04 1.64 1.09 1z3iX1 LEU 378 HD13 0.37 -0.03 -0.10 -0.04 0.93 1.13 1z3iX1 LEU 378 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1z3iX1 ILE 379 H 0.09 0.67 -0.08 -0.55 8.25 8.38 1z3iX1 ILE 379 HA 0.04 -0.09 0.47 -0.75 4.18 3.85 1z3iX1 ILE 379 HB 0.06 0.16 0.19 -0.04 1.89 2.26 1z3iX1 ILE 379 HG12 0.03 -0.10 0.06 -0.04 1.49 1.44 1z3iX1 ILE 379 HG13 0.06 0.03 0.07 -0.04 1.21 1.32 1z3iX1 ILE 379 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1z3iX1 ILE 379 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 1z3iX1 SER 380 H 0.06 0.59 -0.16 -0.55 8.46 8.40 1z3iX1 SER 380 HA 0.04 -0.02 0.47 -0.75 4.49 4.22 1z3iX1 SER 380 HB2 0.06 0.21 0.20 -0.04 3.95 4.38 1z3iX1 SER 380 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 1z3iX1 ILE 381 H 0.04 0.43 -0.20 -0.55 8.25 7.97 1z3iX1 ILE 381 HA 0.02 0.06 0.45 -0.75 4.18 3.95 1z3iX1 ILE 381 HB -0.02 0.11 0.17 -0.04 1.89 2.11 1z3iX1 ILE 381 HG12 0.01 0.00 -0.01 -0.04 1.49 1.46 1z3iX1 ILE 381 HG13 0.04 0.01 0.00 -0.04 1.21 1.22 1z3iX1 ILE 381 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1z3iX1 ILE 381 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1z3iX1 VAL 382 H 0.02 0.49 -0.09 -0.55 8.24 8.11 1z3iX1 VAL 382 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1z3iX1 VAL 382 HB 0.02 0.07 0.15 -0.04 2.12 2.31 1z3iX1 VAL 382 HG13 -0.00 -0.05 -0.09 -0.04 0.97 0.79 1z3iX1 VAL 382 HG23 0.02 0.07 -0.03 -0.04 0.95 0.97 1z3iX1 ASN 383 H 0.03 0.68 -0.06 -0.55 8.53 8.63 1z3iX1 ASN 383 HA 0.03 -0.06 0.39 -0.75 4.76 4.36 1z3iX1 ASN 383 HB2 0.03 0.13 0.21 -0.04 2.88 3.21 1z3iX1 ASN 383 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1z3iX1 ASN 383 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1z3iX1 ASN 383 HD22 0.03 0.02 -0.04 -0.04 7.74 7.70 1z3iX1 ARG 384 H 0.04 0.48 -0.30 -0.55 8.46 8.13 1z3iX1 ARG 384 HA 0.07 -0.02 0.36 -0.75 4.34 4.00 1z3iX1 ARG 384 HB2 0.03 0.18 0.21 -0.04 1.90 2.28 1z3iX1 ARG 384 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1z3iX1 ARG 384 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1z3iX1 ARG 384 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1z3iX1 ARG 384 HD2 0.05 0.04 0.17 -0.04 3.22 3.43 1z3iX1 ARG 384 HD3 0.04 -0.06 0.04 -0.04 3.22 3.19 1z3iX1 CYS 385 H 0.07 0.36 -0.38 -0.55 8.50 8.00 1z3iX1 CYS 385 HA 0.14 0.18 0.72 -0.75 4.58 4.87 1z3iX1 CYS 385 HB2 0.02 0.07 0.13 -0.04 2.97 3.15 1z3iX1 CYS 385 HB3 0.00 0.02 -0.02 -0.04 2.97 2.93 1z3iX1 LEU 386 H 0.13 0.40 -0.08 -0.55 8.37 8.27 1z3iX1 LEU 386 HA 0.08 0.25 1.05 -0.75 4.35 4.97 1z3iX1 LEU 386 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1z3iX1 LEU 386 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1z3iX1 LEU 386 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 1z3iX1 LEU 386 HD13 -0.03 -0.05 -0.06 -0.04 0.93 0.76 1z3iX1 LEU 386 HD23 -0.05 -0.02 -0.40 -0.04 0.89 0.37 1z3iX1 ILE 387 H -0.14 0.51 0.37 -0.55 8.25 8.45 1z3iX1 ILE 387 HA -0.39 0.24 0.90 -0.75 4.18 4.18 1z3iX1 ILE 387 HB -1.85 0.13 -0.04 -0.04 1.89 0.08 1z3iX1 ILE 387 HG12 -0.22 -0.14 -0.25 -0.04 1.49 0.84 1z3iX1 ILE 387 HG13 -0.37 0.05 0.01 -0.04 1.21 0.86 1z3iX1 ILE 387 HG23 -0.18 -0.01 0.05 -0.04 0.93 0.75 1z3iX1 ILE 387 HD13 -0.26 0.00 -0.09 -0.04 0.88 0.49 1z3iX1 ARG 388 H -0.14 0.30 0.02 -0.55 8.46 8.10 1z3iX1 ARG 388 HA -0.06 0.01 0.33 -0.75 4.34 3.87 1z3iX1 ARG 388 HB2 -0.05 0.17 -0.10 -0.04 1.90 1.88 1z3iX1 ARG 388 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.61 1z3iX1 ARG 388 HG2 -0.03 -0.08 -0.25 -0.04 1.67 1.26 1z3iX1 ARG 388 HG3 -0.03 -0.00 -0.24 -0.04 1.67 1.35 1z3iX1 ARG 388 HD2 -0.03 -0.09 -0.06 -0.04 3.22 3.00 1z3iX1 ARG 388 HD3 -0.02 -0.07 -0.07 -0.04 3.22 3.01 1z3iX1 ARG 389 H -0.04 0.14 0.08 -0.55 8.46 8.09 1z3iX1 ARG 389 HA -0.03 0.20 0.85 -0.75 4.34 4.61 1z3iX1 ARG 389 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 1z3iX1 ARG 389 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 1z3iX1 ARG 389 HG2 0.00 0.02 -0.03 -0.04 1.67 1.63 1z3iX1 ARG 389 HG3 -0.03 0.13 -0.07 -0.04 1.67 1.66 1z3iX1 ARG 389 HD2 -0.08 0.05 -0.28 -0.04 3.22 2.87 1z3iX1 ARG 389 HD3 -0.04 -0.12 -0.20 -0.04 3.22 2.83 1z3iX1 THR 390 H -0.03 0.17 0.15 -0.55 8.28 8.03 1z3iX1 THR 390 HA -0.01 0.16 0.81 -0.75 4.39 4.60 1z3iX1 THR 390 HB 0.01 0.03 0.13 -0.04 4.32 4.46 1z3iX1 THR 390 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.18 1z3iX1 SER 391 H 0.04 0.20 0.13 -0.55 8.46 8.28 1z3iX1 SER 391 HA -0.02 0.13 0.24 -0.75 4.49 4.09 1z3iX1 SER 391 HB2 0.20 0.12 0.06 -0.04 3.95 4.28 1z3iX1 SER 391 HB3 0.10 0.02 0.05 -0.04 3.93 4.06 1z3iX1 ASP 392 H 0.04 0.07 -0.40 -0.55 8.40 7.55 1z3iX1 ASP 392 HA 0.14 0.13 0.49 -0.75 4.63 4.63 1z3iX1 ASP 392 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 1z3iX1 ASP 392 HB3 0.04 -0.06 0.07 -0.04 2.70 2.71 1z3iX1 ILE 393 H -0.05 0.28 -0.31 -0.55 8.25 7.63 1z3iX1 ILE 393 HA -0.04 0.17 0.53 -0.75 4.18 4.09 1z3iX1 ILE 393 HB -0.03 0.02 0.08 -0.04 1.89 1.92 1z3iX1 ILE 393 HG12 -0.18 0.23 0.04 -0.04 1.49 1.54 1z3iX1 ILE 393 HG13 -0.26 0.02 -0.30 -0.04 1.21 0.64 1z3iX1 ILE 393 HG23 -0.03 -0.00 0.02 -0.04 0.93 0.87 1z3iX1 ILE 393 HD13 -0.23 -0.03 -0.04 -0.04 0.88 0.54 1z3iX1 LEU 394 H -0.16 0.31 -0.32 -0.55 8.37 7.65 1z3iX1 LEU 394 HA -0.70 0.07 0.46 -0.75 4.35 3.42 1z3iX1 LEU 394 HB2 -0.85 0.11 0.05 -0.04 1.64 0.91 1z3iX1 LEU 394 HB3 -1.15 0.03 0.02 -0.04 1.64 0.49 1z3iX1 LEU 394 HG -0.24 -0.07 0.04 -0.04 1.64 1.32 1z3iX1 LEU 394 HD13 -0.37 0.04 0.01 -0.04 0.93 0.56 1z3iX1 LEU 394 HD23 -0.22 -0.03 -0.04 -0.04 0.89 0.56 1z3iX1 SER 395 H -0.03 0.24 -0.39 -0.55 8.46 7.73 1z3iX1 SER 395 HA 0.06 0.11 0.25 -0.75 4.49 4.15 1z3iX1 SER 395 HB2 0.14 -0.05 -0.06 -0.04 3.95 3.94 1z3iX1 SER 395 HB3 0.28 -0.07 0.10 -0.04 3.93 4.19 1z3iX1 LYS 396 H -0.21 0.23 -0.82 -0.55 8.42 7.07 1z3iX1 LYS 396 HA -0.15 0.14 0.66 -0.75 4.32 4.21 1z3iX1 LYS 396 HB2 0.03 0.11 0.07 -0.04 1.87 2.03 1z3iX1 LYS 396 HB3 0.01 -0.03 0.16 -0.04 1.79 1.90 1z3iX1 LYS 396 HG2 -0.06 0.02 -0.05 -0.04 1.46 1.33 1z3iX1 LYS 396 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.35 1z3iX1 LYS 396 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1z3iX1 LYS 396 HD3 -0.00 0.00 0.03 -0.04 1.68 1.68 1z3iX1 LYS 396 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1z3iX1 LYS 396 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1z3iX1 TYR 397 H -0.43 0.30 -0.19 -0.55 8.29 7.43 1z3iX1 TYR 397 HA -0.06 0.09 0.26 -0.75 4.56 4.09 1z3iX1 TYR 397 HB2 -0.06 -0.03 0.17 -0.04 3.06 3.10 1z3iX1 TYR 397 HB3 -0.06 0.09 -0.01 -0.04 2.98 2.96 1z3iX1 TYR 397 HD2 -0.08 0.01 -0.21 -0.04 7.15 6.83 1z3iX1 TYR 397 HE2 -0.06 -0.09 -0.06 -0.04 6.85 6.60 1z3iX1 LEU 398 H -0.41 0.16 0.13 -0.55 8.37 7.70 1z3iX1 LEU 398 HA -0.10 0.23 0.90 -0.75 4.35 4.63 1z3iX1 LEU 398 HB2 -0.73 -0.07 -0.11 -0.04 1.64 0.69 1z3iX1 LEU 398 HB3 -0.49 0.09 -0.03 -0.04 1.64 1.17 1z3iX1 LEU 398 HG -1.03 -0.05 -0.15 -0.04 1.64 0.37 1z3iX1 LEU 398 HD13 -1.47 -0.07 -0.27 -0.04 0.93 -0.92 1z3iX1 LEU 398 HD23 -0.16 0.02 -0.25 -0.04 0.89 0.46 1z3iX1 PRO 399 HA 0.16 0.04 0.40 -0.51 4.44 4.53 1z3iX1 PRO 399 HB2 0.18 0.11 -0.23 -0.04 2.28 2.30 1z3iX1 PRO 399 HB3 0.08 -0.08 -0.30 -0.04 2.02 1.69 1z3iX1 PRO 399 HG2 0.10 0.03 -0.41 -0.04 2.03 1.70 1z3iX1 PRO 399 HG3 0.07 0.06 -0.20 -0.04 2.03 1.92 1z3iX1 PRO 399 HD2 0.03 0.01 0.07 -0.04 3.68 3.75 1z3iX1 PRO 399 HD3 0.03 0.22 0.12 -0.04 3.65 3.97 1z3iX1 VAL 400 H -0.01 0.08 0.07 -0.55 8.24 7.84 1z3iX1 VAL 400 HA -0.43 0.00 0.52 -0.75 4.13 3.47 1z3iX1 VAL 400 HB -0.19 -0.04 0.15 -0.04 2.12 2.00 1z3iX1 VAL 400 HG13 -0.32 -0.02 -0.09 -0.04 0.97 0.50 1z3iX1 VAL 400 HG23 -0.40 0.00 -0.04 -0.04 0.95 0.48 1z3iX1 LYS 401 H -0.44 0.04 0.30 -0.55 8.42 7.76 1z3iX1 LYS 401 HA -0.59 0.22 0.96 -0.75 4.32 4.16 1z3iX1 LYS 401 HB2 -2.82 0.13 0.05 -0.04 1.87 -0.82 1z3iX1 LYS 401 HB3 -1.42 -0.15 0.14 -0.04 1.79 0.32 1z3iX1 LYS 401 HG2 -0.60 0.05 -0.18 -0.04 1.46 0.70 1z3iX1 LYS 401 HG3 -0.83 0.03 -0.06 -0.04 1.46 0.55 1z3iX1 LYS 401 HD2 -0.81 -0.11 -0.14 -0.04 1.69 0.59 1z3iX1 LYS 401 HD3 -0.42 -0.03 -0.21 -0.04 1.68 0.98 1z3iX1 LYS 401 HE2 -0.21 0.02 -0.09 -0.04 2.99 2.66 1z3iX1 LYS 401 HE3 -1.12 0.08 -0.04 -0.04 2.99 1.87 1z3iX1 ILE 402 H -0.50 0.76 0.28 -0.55 8.25 8.23 1z3iX1 ILE 402 HA -0.33 0.19 1.17 -0.75 4.18 4.45 1z3iX1 ILE 402 HB -0.44 0.09 0.23 -0.04 1.89 1.73 1z3iX1 ILE 402 HG12 -0.20 -0.00 0.03 -0.04 1.49 1.28 1z3iX1 ILE 402 HG13 -0.35 -0.08 -0.37 -0.04 1.21 0.38 1z3iX1 ILE 402 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1z3iX1 ILE 402 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.65 1z3iX1 GLU 403 H -0.34 0.42 0.25 -0.55 8.60 8.38 1z3iX1 GLU 403 HA -0.09 0.18 1.07 -0.75 4.29 4.69 1z3iX1 GLU 403 HB2 -0.35 -0.03 0.05 -0.04 2.09 1.72 1z3iX1 GLU 403 HB3 0.29 -0.01 -0.04 -0.04 1.99 2.20 1z3iX1 GLU 403 HG2 -0.15 0.02 -0.15 -0.04 2.34 2.02 1z3iX1 GLU 403 HG3 -0.27 -0.05 -0.14 -0.04 2.34 1.84 1z3iX1 GLN 404 H 0.07 0.52 0.24 -0.55 8.47 8.75 1z3iX1 GLN 404 HA 0.38 0.33 1.05 -0.75 4.36 5.37 1z3iX1 GLN 404 HB2 0.02 0.01 0.16 -0.04 2.15 2.30 1z3iX1 GLN 404 HB3 0.18 0.01 -0.02 -0.04 2.02 2.14 1z3iX1 GLN 404 HG2 0.14 0.04 -0.05 -0.04 2.40 2.49 1z3iX1 GLN 404 HG3 0.01 -0.05 -0.69 -0.04 2.39 1.62 1z3iX1 GLN 404 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.82 1z3iX1 GLN 404 HE22 -0.29 0.08 -0.09 -0.04 7.69 7.35 1z3iX1 VAL 405 H 0.51 0.50 0.23 -0.55 8.24 8.93 1z3iX1 VAL 405 HA 0.15 0.09 0.99 -0.75 4.13 4.60 1z3iX1 VAL 405 HB 0.31 -0.07 0.22 -0.04 2.12 2.54 1z3iX1 VAL 405 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 1z3iX1 VAL 405 HG23 -0.13 -0.00 -0.03 -0.04 0.95 0.74 1z3iX1 VAL 406 H 0.10 0.83 0.34 -0.55 8.24 8.97 1z3iX1 VAL 406 HA 0.05 0.23 1.05 -0.75 4.13 4.70 1z3iX1 VAL 406 HB 0.02 -0.06 0.12 -0.04 2.12 2.15 1z3iX1 VAL 406 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 1z3iX1 VAL 406 HG23 0.14 0.03 -0.18 -0.04 0.95 0.90 1z3iX1 CYS 407 H 0.04 0.78 0.40 -0.55 8.50 9.17 1z3iX1 CYS 407 HA -0.02 0.14 0.94 -0.75 4.58 4.89 1z3iX1 CYS 407 HB2 0.07 0.05 0.33 -0.04 2.97 3.37 1z3iX1 CYS 407 HB3 0.00 -0.09 0.08 -0.04 2.97 2.92 1z3iX1 CYS 408 H -0.08 0.79 0.56 -0.55 8.50 9.23 1z3iX1 CYS 408 HA -0.12 0.33 1.10 -0.75 4.58 5.14 1z3iX1 CYS 408 HB2 -0.10 -0.16 0.02 -0.04 2.97 2.69 1z3iX1 CYS 408 HB3 -0.09 0.09 -0.10 -0.04 2.97 2.83 1z3iX1 ASN 409 H -0.07 0.85 0.38 -0.55 8.53 9.15 1z3iX1 ASN 409 HA -0.06 -0.06 0.58 -0.75 4.76 4.47 1z3iX1 ASN 409 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 1z3iX1 ASN 409 HB3 -0.03 0.08 -0.01 -0.04 2.79 2.79 1z3iX1 ASN 409 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 1z3iX1 ASN 409 HD22 -0.04 -0.06 0.02 -0.04 7.74 7.63 1z3iX1 LEU 410 H -0.08 0.15 0.23 -0.55 8.37 8.13 1z3iX1 LEU 410 HA -0.06 -0.14 0.64 -0.75 4.35 4.03 1z3iX1 LEU 410 HB2 -0.10 0.07 0.17 -0.04 1.64 1.74 1z3iX1 LEU 410 HB3 -0.07 0.07 -0.06 -0.04 1.64 1.54 1z3iX1 LEU 410 HG -0.03 -0.06 0.00 -0.04 1.64 1.52 1z3iX1 LEU 410 HD13 -0.05 -0.02 0.10 -0.04 0.93 0.92 1z3iX1 LEU 410 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.62 1z3iX1 THR 411 H -0.06 -0.05 0.23 -0.55 8.28 7.85 1z3iX1 THR 411 HA -0.04 0.22 0.53 -0.75 4.39 4.34 1z3iX1 THR 411 HB -0.09 -0.26 0.18 -0.04 4.32 4.11 1z3iX1 THR 411 HG23 -0.07 -0.12 0.06 -0.04 1.22 1.05 1z3iX1 PRO 412 HA -0.03 0.10 0.51 -0.51 4.44 4.51 1z3iX1 PRO 412 HB2 -0.03 -0.02 0.09 -0.04 2.28 2.28 1z3iX1 PRO 412 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1z3iX1 PRO 412 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1z3iX1 PRO 412 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1z3iX1 PRO 412 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 1z3iX1 PRO 412 HD3 -0.02 0.25 0.18 -0.04 3.65 4.01 1z3iX1 LEU 413 H -0.07 0.14 -0.18 -0.55 8.37 7.71 1z3iX1 LEU 413 HA -0.09 0.12 0.37 -0.75 4.35 3.99 1z3iX1 LEU 413 HB2 -0.13 0.08 0.08 -0.04 1.64 1.63 1z3iX1 LEU 413 HB3 -0.14 -0.02 0.14 -0.04 1.64 1.58 1z3iX1 LEU 413 HG -0.30 -0.03 -0.30 -0.04 1.64 0.97 1z3iX1 LEU 413 HD13 -0.38 0.05 -0.16 -0.04 0.93 0.39 1z3iX1 LEU 413 HD23 -0.44 0.01 0.02 -0.04 0.89 0.45 1z3iX1 GLN 414 H -0.09 0.10 -0.07 -0.55 8.47 7.86 1z3iX1 GLN 414 HA -0.05 0.01 0.44 -0.75 4.36 4.01 1z3iX1 GLN 414 HB2 -0.05 0.00 0.21 -0.04 2.15 2.27 1z3iX1 GLN 414 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 1z3iX1 GLN 414 HG2 -0.04 0.08 0.12 -0.04 2.40 2.52 1z3iX1 GLN 414 HG3 -0.12 0.17 0.27 -0.04 2.39 2.66 1z3iX1 GLN 414 HE21 -0.02 0.08 0.14 -0.04 6.97 7.13 1z3iX1 GLN 414 HE22 -0.02 0.52 0.14 -0.04 7.69 8.30 1z3iX1 LYS 415 H -0.03 0.68 -0.30 -0.55 8.42 8.21 1z3iX1 LYS 415 HA -0.00 -0.03 0.37 -0.75 4.32 3.91 1z3iX1 LYS 415 HB2 -0.03 0.19 0.16 -0.04 1.87 2.15 1z3iX1 LYS 415 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.67 1z3iX1 LYS 415 HG2 -0.09 -0.06 -0.01 -0.04 1.46 1.26 1z3iX1 LYS 415 HG3 -0.07 -0.03 -0.09 -0.04 1.46 1.24 1z3iX1 LYS 415 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 1z3iX1 LYS 415 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.52 1z3iX1 LYS 415 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 1z3iX1 LYS 415 HE3 -0.06 0.06 -0.03 -0.04 2.99 2.92 1z3iX1 GLU 416 H -0.01 0.56 -0.03 -0.55 8.60 8.57 1z3iX1 GLU 416 HA 0.02 -0.02 0.40 -0.75 4.29 3.94 1z3iX1 GLU 416 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 1z3iX1 GLU 416 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1z3iX1 GLU 416 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1z3iX1 GLU 416 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1z3iX1 LEU 417 H 0.00 0.61 -0.12 -0.55 8.37 8.31 1z3iX1 LEU 417 HA 0.07 0.04 0.54 -0.75 4.35 4.24 1z3iX1 LEU 417 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 1z3iX1 LEU 417 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.64 1z3iX1 LEU 417 HG -0.10 0.08 -0.02 -0.04 1.64 1.55 1z3iX1 LEU 417 HD13 -0.27 -0.03 -0.09 -0.04 0.93 0.50 1z3iX1 LEU 417 HD23 0.12 0.00 -0.02 -0.04 0.89 0.95 1z3iX1 TYR 418 H 0.17 0.77 -0.01 -0.55 8.29 8.67 1z3iX1 TYR 418 HA 0.04 -0.05 0.40 -0.75 4.56 4.19 1z3iX1 TYR 418 HB2 -0.01 0.18 0.18 -0.04 3.06 3.36 1z3iX1 TYR 418 HB3 0.00 0.06 0.20 -0.04 2.98 3.20 1z3iX1 TYR 418 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 1z3iX1 TYR 418 HE2 0.01 0.00 -0.06 -0.04 6.85 6.77 1z3iX1 LYS 419 H 0.16 0.88 0.07 -0.55 8.42 8.97 1z3iX1 LYS 419 HA 0.13 -0.03 0.39 -0.75 4.32 4.06 1z3iX1 LYS 419 HB2 0.05 0.12 0.16 -0.04 1.87 2.16 1z3iX1 LYS 419 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.73 1z3iX1 LYS 419 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1z3iX1 LYS 419 HG3 0.06 -0.05 0.06 -0.04 1.46 1.49 1z3iX1 LYS 419 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1z3iX1 LYS 419 HD3 0.04 0.24 0.00 -0.04 1.68 1.92 1z3iX1 LYS 419 HE2 0.00 -0.06 -0.20 -0.04 2.99 2.70 1z3iX1 LYS 419 HE3 0.02 0.03 -0.09 -0.04 2.99 2.90 1z3iX1 LEU 420 H 0.06 0.53 -0.27 -0.55 8.37 8.14 1z3iX1 LEU 420 HA -0.01 -0.04 0.29 -0.75 4.35 3.83 1z3iX1 LEU 420 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1z3iX1 LEU 420 HB3 0.03 0.05 0.15 -0.04 1.64 1.83 1z3iX1 LEU 420 HG -0.03 -0.08 0.03 -0.04 1.64 1.53 1z3iX1 LEU 420 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1z3iX1 LEU 420 HD23 0.02 0.05 -0.24 -0.04 0.89 0.67 1z3iX1 PHE 421 H 0.08 0.70 -0.10 -0.55 8.34 8.46 1z3iX1 PHE 421 HA -0.35 0.24 0.68 -0.75 4.62 4.44 1z3iX1 PHE 421 HB2 -0.35 0.02 0.14 -0.04 3.15 2.91 1z3iX1 PHE 421 HB3 -0.26 0.05 0.21 -0.04 3.06 3.02 1z3iX1 PHE 421 HD2 -0.89 0.09 -0.08 -0.04 7.28 6.36 1z3iX1 PHE 421 HE2 -0.22 -0.02 -0.01 -0.04 7.38 7.10 1z3iX1 PHE 421 HZ -0.08 -0.07 0.03 -0.04 7.32 7.15 1z3iX1 LEU 422 H 0.08 0.65 0.06 -0.55 8.37 8.61 1z3iX1 LEU 422 HA -0.11 -0.07 0.43 -0.75 4.35 3.84 1z3iX1 LEU 422 HB2 0.06 0.14 0.20 -0.04 1.64 2.00 1z3iX1 LEU 422 HB3 0.03 -0.05 0.05 -0.04 1.64 1.64 1z3iX1 LEU 422 HG 0.14 0.11 0.06 -0.04 1.64 1.91 1z3iX1 LEU 422 HD13 0.29 -0.01 -0.12 -0.04 0.93 1.05 1z3iX1 LEU 422 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 1z3iX1 LYS 423 H -0.06 0.63 -0.10 -0.55 8.42 8.34 1z3iX1 LYS 423 HA -0.07 -0.01 0.40 -0.75 4.32 3.87 1z3iX1 LYS 423 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 1z3iX1 LYS 423 HB3 -0.06 0.08 0.07 -0.04 1.79 1.84 1z3iX1 LYS 423 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.34 1z3iX1 LYS 423 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.38 1z3iX1 LYS 423 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1z3iX1 LYS 423 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 1z3iX1 LYS 423 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1z3iX1 LYS 423 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1z3iX1 GLN 424 H -0.22 0.46 -0.17 -0.55 8.47 8.00 1z3iX1 GLN 424 HA -0.15 0.08 0.60 -0.75 4.36 4.14 1z3iX1 GLN 424 HB2 -0.30 0.18 0.22 -0.04 2.15 2.20 1z3iX1 GLN 424 HB3 -0.20 -0.20 0.03 -0.04 2.02 1.62 1z3iX1 GLN 424 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.22 1z3iX1 GLN 424 HG3 -0.11 0.19 0.06 -0.04 2.39 2.49 1z3iX1 GLN 424 HE21 -0.01 0.31 0.08 -0.04 6.97 7.31 1z3iX1 GLN 424 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.60 1z3iX1 ALA 425 H -0.56 0.81 0.16 -0.55 8.40 8.27 1z3iX1 ALA 425 HA -0.38 0.01 0.38 -0.75 4.34 3.60 1z3iX1 ALA 425 HB3 -0.99 -0.02 0.06 -0.04 1.41 0.41 1z3iX1 LYS 426 H -0.27 0.43 -0.23 -0.55 8.42 7.79 1z3iX1 LYS 426 HA -0.17 0.08 0.33 -0.75 4.32 3.80 1z3iX1 LYS 426 HB2 -0.14 0.13 -0.11 -0.04 1.87 1.71 1z3iX1 LYS 426 HB3 -0.12 -0.16 0.13 -0.04 1.79 1.60 1z3iX1 LYS 426 HG2 -0.10 -0.04 0.04 -0.04 1.46 1.32 1z3iX1 LYS 426 HG3 -0.14 0.19 -0.24 -0.04 1.46 1.23 1z3iX1 LYS 426 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 1z3iX1 LYS 426 HD3 -0.08 -0.09 0.02 -0.04 1.68 1.50 1z3iX1 LYS 426 HE2 -0.06 -0.04 0.05 -0.04 2.99 2.89 1z3iX1 LYS 426 HE3 -0.07 0.10 0.06 -0.04 2.99 3.04 1z3iX1 PRO 427 HA -0.32 0.12 0.15 -0.51 4.44 3.89 1z3iX1 PRO 427 HB2 -1.71 -0.00 -0.06 -0.04 2.28 0.46 1z3iX1 PRO 427 HB3 -0.55 0.01 0.00 -0.04 2.02 1.44 1z3iX1 PRO 427 HG2 -0.82 0.05 0.01 -0.04 2.03 1.23 1z3iX1 PRO 427 HG3 -0.46 0.04 0.00 -0.04 2.03 1.57 1z3iX1 PRO 427 HD2 -0.24 0.15 0.17 -0.04 3.68 3.72 1z3iX1 PRO 427 HD3 -0.34 0.12 0.02 -0.04 3.65 3.42 1z3iX1 VAL 428 H -0.24 0.16 -0.28 -0.55 8.24 7.33 1z3iX1 VAL 428 HA -0.04 0.08 0.46 -0.75 4.13 3.87 1z3iX1 VAL 428 HB -0.04 0.03 -0.06 -0.04 2.12 2.01 1z3iX1 VAL 428 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.91 1z3iX1 VAL 428 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1z3iX1 GLU 429 H -0.12 0.28 -0.40 -0.55 8.60 7.81 1z3iX1 GLU 429 HA -0.05 0.09 0.70 -0.75 4.29 4.28 1z3iX1 GLU 429 HB2 -0.07 0.11 0.15 -0.04 2.09 2.24 1z3iX1 GLU 429 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.02 1z3iX1 GLU 429 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.22 1z3iX1 GLU 429 HG3 -0.04 -0.07 -0.33 -0.04 2.34 1.85 1z3iX1 SER 430 H -0.08 0.08 -0.40 -0.55 8.46 7.52 1z3iX1 SER 430 HA -0.07 0.22 0.87 -0.75 4.49 4.75 1z3iX1 SER 430 HB2 -0.08 -0.14 0.02 -0.04 3.95 3.71 1z3iX1 SER 430 HB3 -0.12 0.31 -0.11 -0.04 3.93 3.96 1z3iX1 LEU 431 H -0.04 0.21 0.00 -0.55 8.37 7.99 1z3iX1 LEU 431 HA -0.02 0.05 0.45 -0.75 4.35 4.08 1z3iX1 LEU 431 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 1z3iX1 LEU 431 HB3 -0.02 0.05 0.07 -0.04 1.64 1.71 1z3iX1 LEU 431 HG -0.02 0.15 -0.00 -0.04 1.64 1.73 1z3iX1 LEU 431 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1z3iX1 LEU 431 HD23 -0.02 -0.05 -0.21 -0.04 0.89 0.56 1z3iX1 GLN 432 H -0.01 0.09 -0.07 -0.55 8.47 7.93 1z3iX1 GLN 432 HA 0.01 0.25 0.93 -0.75 4.36 4.79 1z3iX1 GLN 432 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 1z3iX1 GLN 432 HB3 0.00 -0.09 0.19 -0.04 2.02 2.08 1z3iX1 GLN 432 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1z3iX1 GLN 432 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 1z3iX1 GLN 432 HE21 -0.01 0.17 0.10 -0.04 6.97 7.18 1z3iX1 GLN 432 HE22 0.00 -0.12 0.03 -0.04 7.69 7.56 1z3iX1 THR 433 H -0.00 0.17 0.11 -0.55 8.28 8.00 1z3iX1 THR 433 HA 0.00 0.04 0.34 -0.75 4.39 4.02 1z3iX1 GLY 434 H -0.00 0.17 0.30 -0.55 8.43 8.36 1z3iX1 GLY 434 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 1z3iX1 GLY 434 HA3 -0.00 0.13 0.59 -0.51 4.01 4.22 1z3iX1 LYS 435 H -0.01 0.38 0.11 -0.55 8.42 8.35 1z3iX1 ILE 436 H -0.01 0.10 0.01 -0.55 8.25 7.80 1z3iX1 SER 437 H -0.00 -0.20 0.24 -0.55 8.46 7.95 1z3iX1 VAL 438 H 0.00 -0.08 0.23 -0.55 8.24 7.84 1z3iX1 VAL 438 HA 0.01 0.17 0.52 -0.75 4.13 4.08 1z3iX1 VAL 438 HB 0.00 -0.00 0.20 -0.04 2.12 2.28 1z3iX1 VAL 438 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 1z3iX1 VAL 438 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 1z3iX1 SER 439 H 0.00 0.10 0.09 -0.55 8.46 8.10 1z3iX1 SER 439 HA 0.03 0.17 0.70 -0.75 4.49 4.64 1z3iX1 SER 439 HB2 -0.01 0.01 0.04 -0.04 3.95 3.96 1z3iX1 SER 439 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 1z3iX1 SER 440 H 0.02 -0.03 -0.22 -0.55 8.46 7.69 1z3iX1 SER 440 HA 0.05 0.19 0.77 -0.75 4.49 4.75 1z3iX1 SER 440 HB2 0.19 0.08 0.05 -0.04 3.95 4.24 1z3iX1 SER 440 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 1z3iX1 LEU 441 H 0.05 0.16 -0.22 -0.55 8.37 7.81 1z3iX1 LEU 441 HA 0.08 0.16 0.63 -0.75 4.35 4.47 1z3iX1 LEU 441 HB2 0.04 0.32 0.31 -0.04 1.64 2.26 1z3iX1 LEU 441 HB3 0.05 0.03 0.18 -0.04 1.64 1.86 1z3iX1 LEU 441 HG 0.06 -0.08 -0.04 -0.04 1.64 1.54 1z3iX1 LEU 441 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1z3iX1 LEU 441 HD23 0.07 -0.03 -0.16 -0.04 0.89 0.73 1z3iX1 SER 442 H 0.07 0.20 -0.21 -0.55 8.46 7.98 1z3iX1 SER 442 HA 0.08 0.03 0.36 -0.75 4.49 4.21 1z3iX1 SER 442 HB2 0.10 0.04 -0.01 -0.04 3.95 4.04 1z3iX1 SER 442 HB3 0.07 0.01 0.08 -0.04 3.93 4.04 1z3iX1 SER 443 H 0.13 0.31 -0.28 -0.55 8.46 8.07 1z3iX1 SER 443 HA 0.33 0.07 0.55 -0.75 4.49 4.69 1z3iX1 SER 443 HB2 0.22 -0.00 -0.03 -0.04 3.95 4.10 1z3iX1 SER 443 HB3 0.22 0.06 0.09 -0.04 3.93 4.26 1z3iX1 ILE 444 H 0.26 0.50 -0.22 -0.55 8.25 8.24 1z3iX1 ILE 444 HA 0.18 0.03 0.53 -0.75 4.18 4.17 1z3iX1 ILE 444 HB 0.19 0.20 0.23 -0.04 1.89 2.47 1z3iX1 ILE 444 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1z3iX1 ILE 444 HG13 0.32 0.04 0.08 -0.04 1.21 1.61 1z3iX1 ILE 444 HG23 0.31 -0.04 -0.12 -0.04 0.93 1.03 1z3iX1 ILE 444 HD13 0.04 -0.00 -0.00 -0.04 0.88 0.87 1z3iX1 THR 445 H 0.11 0.61 -0.09 -0.55 8.28 8.36 1z3iX1 THR 445 HA 0.05 -0.06 0.35 -0.75 4.39 3.98 1z3iX1 THR 445 HB 0.06 0.15 0.18 -0.04 4.32 4.67 1z3iX1 THR 445 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 1z3iX1 SER 446 H -0.02 0.62 -0.19 -0.55 8.46 8.31 1z3iX1 SER 446 HA -0.07 -0.00 0.45 -0.75 4.49 4.11 1z3iX1 SER 446 HB2 -0.57 0.11 0.13 -0.04 3.95 3.59 1z3iX1 SER 446 HB3 -0.09 -0.04 0.03 -0.04 3.93 3.79 1z3iX1 LEU 447 H -0.22 0.57 -0.11 -0.55 8.37 8.06 1z3iX1 LEU 447 HA -0.36 0.02 0.42 -0.75 4.35 3.68 1z3iX1 LEU 447 HB2 -0.10 0.11 0.21 -0.04 1.64 1.82 1z3iX1 LEU 447 HB3 -0.23 -0.12 0.08 -0.04 1.64 1.33 1z3iX1 LEU 447 HG -0.41 0.15 0.10 -0.04 1.64 1.44 1z3iX1 LEU 447 HD13 0.12 -0.01 0.00 -0.04 0.93 1.00 1z3iX1 LEU 447 HD23 -0.99 -0.01 0.04 -0.04 0.89 -0.12 1z3iX1 LYS 448 H -0.07 0.64 -0.14 -0.55 8.42 8.29 1z3iX1 LYS 448 HA -0.05 -0.03 0.48 -0.75 4.32 3.97 1z3iX1 LYS 448 HB2 -0.09 0.14 0.11 -0.04 1.87 1.98 1z3iX1 LYS 448 HB3 -0.12 -0.08 -0.02 -0.04 1.79 1.53 1z3iX1 LYS 448 HG2 -0.05 -0.09 0.01 -0.04 1.46 1.29 1z3iX1 LYS 448 HG3 0.02 0.20 -0.00 -0.04 1.46 1.63 1z3iX1 LYS 448 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 1z3iX1 LYS 448 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 1z3iX1 LYS 448 HE2 0.27 -0.01 -0.13 -0.04 2.99 3.08 1z3iX1 LYS 448 HE3 0.10 0.05 -0.06 -0.04 2.99 3.04 1z3iX1 LYS 449 H -0.13 0.52 -0.17 -0.55 8.42 8.08 1z3iX1 LYS 449 HA -0.14 -0.06 0.43 -0.75 4.32 3.80 1z3iX1 LYS 449 HB2 -0.08 0.18 0.13 -0.04 1.87 2.06 1z3iX1 LYS 449 HB3 -0.05 -0.07 -0.13 -0.04 1.79 1.49 1z3iX1 LYS 449 HG2 -0.19 -0.15 0.01 -0.04 1.46 1.10 1z3iX1 LYS 449 HG3 -0.17 0.20 0.08 -0.04 1.46 1.53 1z3iX1 LYS 449 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.59 1z3iX1 LYS 449 HD3 -0.06 0.06 -0.01 -0.04 1.68 1.62 1z3iX1 LYS 449 HE2 -0.05 -0.10 -0.02 -0.04 2.99 2.78 1z3iX1 LYS 449 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.83 1z3iX1 LEU 450 H -0.07 0.74 -0.09 -0.55 8.37 8.40 1z3iX1 LEU 450 HA 0.03 -0.06 0.16 -0.75 4.35 3.73 1z3iX1 LEU 450 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 1z3iX1 LEU 450 HB3 -0.08 0.12 0.17 -0.04 1.64 1.81 1z3iX1 LEU 450 HG 0.09 -0.01 -0.18 -0.04 1.64 1.50 1z3iX1 LEU 450 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1z3iX1 LEU 450 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.76 1z3iX1 CYS 451 H 0.01 0.58 -0.19 -0.55 8.50 8.35 1z3iX1 CYS 451 HA 0.03 -0.03 0.41 -0.75 4.58 4.24 1z3iX1 CYS 451 HB2 -0.00 0.14 0.18 -0.04 2.97 3.25 1z3iX1 CYS 451 HB3 -0.02 -0.11 0.08 -0.04 2.97 2.88 1z3iX1 ASN 452 H 0.03 0.42 -0.29 -0.55 8.53 8.14 1z3iX1 ASN 452 HA 0.22 -0.02 0.54 -0.75 4.76 4.76 1z3iX1 ASN 452 HB2 0.06 0.18 0.25 -0.04 2.88 3.32 1z3iX1 ASN 452 HB3 0.21 -0.09 0.02 -0.04 2.79 2.89 1z3iX1 ASN 452 HD21 0.42 -0.10 -0.03 -0.04 7.03 7.28 1z3iX1 ASN 452 HD22 0.21 -0.08 0.00 -0.04 7.74 7.83 1z3iX1 HIS 453 H 0.12 0.68 -0.02 -0.55 8.41 8.65 1z3iX1 HIS 453 HA 0.07 0.12 0.33 -0.75 4.63 4.39 1z3iX1 HIS 453 HB2 0.11 0.26 -0.02 -0.04 3.26 3.56 1z3iX1 HIS 453 HB3 0.06 -0.15 -0.03 -0.04 3.20 3.04 1z3iX1 HIS 453 HD2 0.09 0.05 0.02 -0.04 6.97 7.08 1z3iX1 HIS 453 HE1 0.19 0.03 0.06 -0.04 7.75 7.99 1z3iX1 PRO 454 HA 0.11 0.06 0.43 -0.51 4.44 4.53 1z3iX1 PRO 454 HB2 0.05 0.04 -0.05 -0.04 2.28 2.29 1z3iX1 PRO 454 HB3 -0.21 0.06 0.07 -0.04 2.02 1.90 1z3iX1 PRO 454 HG2 -0.30 -0.00 0.07 -0.04 2.03 1.76 1z3iX1 PRO 454 HG3 -0.25 0.08 0.11 -0.04 2.03 1.93 1z3iX1 PRO 454 HD2 -0.57 0.08 0.11 -0.04 3.68 3.25 1z3iX1 PRO 454 HD3 -0.14 0.23 0.19 -0.04 3.65 3.90 1z3iX1 ALA 455 H 0.93 0.14 -0.35 -0.55 8.40 8.57 1z3iX1 ALA 455 HA 0.39 0.07 0.36 -0.75 4.34 4.40 1z3iX1 ALA 455 HB3 0.12 0.03 0.04 -0.04 1.41 1.57 1z3iX1 LEU 456 H 0.17 0.49 -0.27 -0.55 8.37 8.22 1z3iX1 LEU 456 HA 0.03 0.04 0.42 -0.75 4.35 4.08 1z3iX1 LEU 456 HB2 0.04 0.25 -0.02 -0.04 1.64 1.87 1z3iX1 LEU 456 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.51 1z3iX1 LEU 456 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 1z3iX1 LEU 456 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1z3iX1 LEU 456 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 1z3iX1 ILE 457 H 0.14 0.59 -0.39 -0.55 8.25 8.04 1z3iX1 ILE 457 HA -0.12 0.10 0.72 -0.75 4.18 4.13 1z3iX1 ILE 457 HB 0.07 -0.02 0.00 -0.04 1.89 1.90 1z3iX1 ILE 457 HG12 0.14 0.02 -0.03 -0.04 1.49 1.58 1z3iX1 ILE 457 HG13 -0.22 -0.03 0.02 -0.04 1.21 0.94 1z3iX1 ILE 457 HG23 0.18 0.02 -0.11 -0.04 0.93 0.97 1z3iX1 ILE 457 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1z3iX1 TYR 458 H 0.20 0.35 -0.14 -0.55 8.29 8.15 1z3iX1 TYR 458 HA -0.20 0.02 0.18 -0.75 4.56 3.81 1z3iX1 TYR 458 HB2 -0.11 0.01 0.06 -0.04 3.06 2.98 1z3iX1 TYR 458 HB3 -0.04 0.10 0.10 -0.04 2.98 3.10 1z3iX1 TYR 458 HD2 -1.08 -0.00 -0.12 -0.04 7.15 5.90 1z3iX1 TYR 458 HE2 -0.35 0.04 -0.08 -0.04 6.85 6.42 1z3iX1 GLU 459 H -0.01 0.22 -0.25 -0.55 8.60 8.02 1z3iX1 GLU 459 HA -0.16 0.06 0.34 -0.75 4.29 3.77 1z3iX1 GLU 459 HB2 -0.07 0.01 0.00 -0.04 2.09 1.99 1z3iX1 GLU 459 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1z3iX1 GLU 459 HG2 -0.04 0.09 -0.05 -0.04 2.34 2.30 1z3iX1 GLU 459 HG3 -0.13 -0.07 -0.07 -0.04 2.34 2.04 1z3iX1 LYS 460 H -0.31 0.39 -0.29 -0.55 8.42 7.67 1z3iX1 LYS 460 HA -0.18 0.02 0.45 -0.75 4.32 3.86 1z3iX1 LYS 460 HB2 -1.20 0.16 0.02 -0.04 1.87 0.81 1z3iX1 LYS 460 HB3 -0.35 -0.04 0.02 -0.04 1.79 1.38 1z3iX1 LYS 460 HG2 -0.17 -0.07 -0.04 -0.04 1.46 1.14 1z3iX1 LYS 460 HG3 -0.33 0.09 0.05 -0.04 1.46 1.22 1z3iX1 LYS 460 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 1z3iX1 LYS 460 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.63 1z3iX1 LYS 460 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1z3iX1 LYS 460 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1z3iX1 CYS 461 H -0.39 0.43 -0.24 -0.55 8.50 7.75 1z3iX1 CYS 461 HA -0.04 0.09 0.54 -0.75 4.58 4.41 1z3iX1 CYS 461 HB2 -0.51 0.17 0.05 -0.04 2.97 2.64 1z3iX1 CYS 461 HB3 -0.09 -0.16 0.02 -0.04 2.97 2.70 1z3iX1 LEU 462 H -0.39 0.32 -0.17 -0.55 8.37 7.59 1z3iX1 LEU 462 HA -0.19 0.08 0.55 -0.75 4.35 4.03 1z3iX1 LEU 462 HB2 -0.21 0.15 0.13 -0.04 1.64 1.67 1z3iX1 LEU 462 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.45 1z3iX1 LEU 462 HG -0.76 0.01 -0.02 -0.04 1.64 0.82 1z3iX1 LEU 462 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.76 1z3iX1 LEU 462 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.75 1z3iX1 THR 463 H -0.13 0.23 -0.20 -0.55 8.28 7.63 1z3iX1 THR 463 HA -0.05 0.08 0.44 -0.75 4.39 4.11 1z3iX1 THR 463 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 1z3iX1 THR 463 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1z3iX1 GLY 464 H -0.04 0.18 -0.44 -0.55 8.43 7.58 1z3iX1 GLY 464 HA2 0.03 0.00 0.19 -0.51 4.01 3.73 1z3iX1 GLY 464 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 1z3iX1 GLU 465 H 0.05 0.28 -0.04 -0.55 8.60 8.34 1z3iX1 GLU 465 HA 0.05 0.08 0.30 -0.75 4.29 3.96 1z3iX1 GLU 465 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1z3iX1 GLU 465 HB3 0.16 0.01 -0.05 -0.04 1.99 2.07 1z3iX1 GLU 465 HG2 0.07 -0.08 0.05 -0.04 2.34 2.35 1z3iX1 GLU 465 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1z3iX1 GLU 466 H 0.04 0.10 0.11 -0.55 8.60 8.31 1z3iX1 GLU 466 HA -0.02 0.02 0.33 -0.75 4.29 3.87 1z3iX1 GLU 466 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 1z3iX1 GLU 466 HB3 -0.05 0.09 0.09 -0.04 1.99 2.07 1z3iX1 GLU 466 HG2 0.02 -0.11 0.18 -0.04 2.34 2.39 1z3iX1 GLU 466 HG3 0.00 -0.00 0.08 -0.04 2.34 2.37 1z3iX1 GLY 467 H -0.09 0.06 0.19 -0.55 8.43 8.03 1z3iX1 GLY 467 HA2 -0.44 0.01 0.28 -0.51 4.01 3.35 1z3iX1 GLY 467 HA3 -0.59 0.18 0.84 -0.51 4.01 3.93 1z3iX1 PHE 468 H 0.11 0.45 0.03 -0.55 8.34 8.38 1z3iX1 PHE 468 HA 0.07 0.23 0.74 -0.75 4.62 4.91 1z3iX1 PHE 468 HB2 0.03 0.12 -0.15 -0.04 3.15 3.10 1z3iX1 PHE 468 HB3 0.05 -0.13 0.04 -0.04 3.06 2.98 1z3iX1 PHE 468 HD2 0.11 0.03 -0.22 -0.04 7.28 7.16 1z3iX1 PHE 468 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.33 1z3iX1 PHE 468 HZ -0.18 -0.06 -0.06 -0.04 7.32 6.98 1z3iX1 ASP 469 H 0.02 0.07 -0.03 -0.55 8.40 7.91 1z3iX1 ASP 469 HA 0.05 0.05 0.56 -0.75 4.63 4.54 1z3iX1 ASP 469 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.75 1z3iX1 ASP 469 HB3 0.00 0.05 0.00 -0.04 2.70 2.71 1z3iX1 GLY 470 H 0.04 0.19 0.29 -0.55 8.43 8.41 1z3iX1 GLY 470 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1z3iX1 GLY 470 HA3 0.03 0.16 0.44 -0.51 4.01 4.14 1z3iX1 ALA 471 H 0.11 0.47 -0.37 -0.55 8.40 8.06 1z3iX1 ALA 471 HA 0.13 0.14 0.48 -0.75 4.34 4.33 1z3iX1 ALA 471 HB3 0.27 0.02 0.02 -0.04 1.41 1.68 1z3iX1 LEU 472 H 0.09 0.15 -0.07 -0.55 8.37 7.99 1z3iX1 LEU 472 HA 0.18 0.05 0.38 -0.75 4.35 4.20 1z3iX1 LEU 472 HB2 -0.08 0.04 -0.00 -0.04 1.64 1.55 1z3iX1 LEU 472 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1z3iX1 LEU 472 HG 0.03 0.00 0.01 -0.04 1.64 1.64 1z3iX1 LEU 472 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.60 1z3iX1 LEU 472 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 1z3iX1 ASP 473 H 0.09 0.13 -0.60 -0.55 8.40 7.47 1z3iX1 ASP 473 HA 0.08 0.12 0.47 -0.75 4.63 4.55 1z3iX1 ASP 473 HB2 0.05 0.19 0.01 -0.04 2.71 2.92 1z3iX1 ASP 473 HB3 0.05 -0.00 0.04 -0.04 2.70 2.74 1z3iX1 LEU 474 H 0.13 0.28 -0.38 -0.55 8.37 7.85 1z3iX1 LEU 474 HA 0.02 0.07 0.49 -0.75 4.35 4.19 1z3iX1 LEU 474 HB2 0.00 0.12 0.07 -0.04 1.64 1.79 1z3iX1 LEU 474 HB3 -0.05 -0.10 0.01 -0.04 1.64 1.46 1z3iX1 LEU 474 HG 0.05 0.08 0.04 -0.04 1.64 1.77 1z3iX1 LEU 474 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1z3iX1 LEU 474 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1z3iX1 PHE 475 H 0.33 0.12 -0.27 -0.55 8.34 7.97 1z3iX1 PHE 475 HA -0.09 -0.05 0.38 -0.75 4.62 4.11 1z3iX1 PHE 475 HB2 -0.01 0.18 0.03 -0.04 3.15 3.31 1z3iX1 PHE 475 HB3 -0.22 0.03 -0.06 -0.04 3.06 2.77 1z3iX1 PHE 475 HD2 -0.55 0.09 -0.02 -0.04 7.28 6.77 1z3iX1 PHE 475 HE2 -0.16 -0.06 -0.17 -0.04 7.38 6.95 1z3iX1 PHE 475 HZ 0.06 0.02 -0.16 -0.04 7.32 7.19 1z3iX1 PRO 476 HA 0.05 0.11 0.23 -0.51 4.44 4.32 1z3iX1 PRO 476 HB2 0.09 -0.02 -0.05 -0.04 2.28 2.26 1z3iX1 PRO 476 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1z3iX1 PRO 476 HG2 0.25 0.02 -0.12 -0.04 2.03 2.13 1z3iX1 PRO 476 HG3 0.16 0.00 0.03 -0.04 2.03 2.18 1z3iX1 PRO 476 HD2 0.08 0.04 0.12 -0.04 3.68 3.88 1z3iX1 PRO 476 HD3 -0.07 0.09 0.17 -0.04 3.65 3.80 1z3iX1 GLN 477 H 0.06 0.09 0.12 -0.55 8.47 8.19 1z3iX1 GLN 477 HA 0.06 0.10 0.31 -0.75 4.36 4.08 1z3iX1 GLN 477 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 1z3iX1 GLN 477 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1z3iX1 GLN 477 HG2 0.03 -0.00 0.05 -0.04 2.40 2.43 1z3iX1 GLN 477 HG3 0.04 0.05 0.08 -0.04 2.39 2.51 1z3iX1 GLN 477 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 1z3iX1 GLN 477 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 1z3iX1 ASN 478 H 0.09 0.04 -0.44 -0.55 8.53 7.68 1z3iX1 ASN 478 HA 0.08 0.14 0.76 -0.75 4.76 4.99 1z3iX1 ASN 478 HB2 0.04 -0.04 -0.23 -0.04 2.88 2.61 1z3iX1 ASN 478 HB3 0.04 -0.04 0.05 -0.04 2.79 2.80 1z3iX1 ASN 478 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1z3iX1 ASN 478 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 1z3iX1 TYR 479 H 0.13 0.28 0.12 -0.55 8.29 8.27 1z3iX1 TYR 479 HA -0.01 0.11 0.79 -0.75 4.56 4.70 1z3iX1 TYR 479 HB2 0.08 0.02 -0.20 -0.04 3.06 2.92 1z3iX1 TYR 479 HB3 -0.00 0.07 -0.05 -0.04 2.98 2.95 1z3iX1 TYR 479 HD2 -0.22 -0.02 -0.11 -0.04 7.15 6.76 1z3iX1 TYR 479 HE2 -0.66 -0.10 -0.05 -0.04 6.85 5.99 1z3iX1 SER 480 H -0.91 0.25 0.15 -0.55 8.46 7.40 1z3iX1 SER 480 HA -0.39 0.16 0.49 -0.75 4.49 3.99 1z3iX1 SER 480 HB2 -0.17 -0.03 0.18 -0.04 3.95 3.88 1z3iX1 SER 480 HB3 -0.18 0.08 -0.23 -0.04 3.93 3.56 1z3iX1 THR 481 H -0.23 0.07 0.13 -0.55 8.28 7.70 1z3iX1 THR 481 HA -0.25 0.16 0.69 -0.75 4.39 4.24 1z3iX1 THR 481 HB -0.10 -0.06 0.14 -0.04 4.32 4.26 1z3iX1 THR 481 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.98 1z3iX1 LYS 482 H -0.13 -0.01 0.06 -0.55 8.42 7.79 1z3iX1 LYS 482 HA -0.08 0.05 0.25 -0.75 4.32 3.78 1z3iX1 LYS 482 HB2 -0.09 -0.07 0.12 -0.04 1.87 1.79 1z3iX1 LYS 482 HB3 -0.06 0.08 -0.01 -0.04 1.79 1.76 1z3iX1 LYS 482 HG2 -0.05 0.03 0.04 -0.04 1.46 1.44 1z3iX1 LYS 482 HG3 -0.07 -0.09 0.09 -0.04 1.46 1.35 1z3iX1 LYS 482 HD2 -0.05 0.00 0.03 -0.04 1.69 1.62 1z3iX1 LYS 482 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 1z3iX1 LYS 482 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1z3iX1 LYS 482 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.91 1z3iX1 ALA 483 H -0.13 -0.01 -0.14 -0.55 8.40 7.57 1z3iX1 ALA 483 HA -0.08 0.10 0.57 -0.75 4.34 4.18 1z3iX1 ALA 483 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 1z3iX1 VAL 484 H -0.07 0.16 0.17 -0.55 8.24 7.95 1z3iX1 VAL 484 HA -0.11 0.14 0.76 -0.75 4.13 4.16 1z3iX1 VAL 484 HB -0.07 -0.03 -0.15 -0.04 2.12 1.83 1z3iX1 VAL 484 HG13 -0.31 -0.01 0.01 -0.04 0.97 0.62 1z3iX1 VAL 484 HG23 -0.08 0.06 0.05 -0.04 0.95 0.94 1z3iX1 GLU 485 H 0.12 0.15 0.07 -0.55 8.60 8.39 1z3iX1 GLU 485 HA 0.06 0.32 0.96 -0.75 4.29 4.88 1z3iX1 GLU 485 HB2 0.15 0.06 0.04 -0.04 2.09 2.31 1z3iX1 GLU 485 HB3 0.16 -0.15 0.18 -0.04 1.99 2.14 1z3iX1 GLU 485 HG2 0.05 0.09 -0.05 -0.04 2.34 2.39 1z3iX1 GLU 485 HG3 0.09 0.00 0.01 -0.04 2.34 2.40 1z3iX1 PRO 486 HA 0.18 0.02 0.21 -0.51 4.44 4.33 1z3iX1 PRO 486 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.26 1z3iX1 PRO 486 HB3 0.03 0.12 -0.03 -0.04 2.02 2.10 1z3iX1 PRO 486 HG2 0.02 0.11 0.06 -0.04 2.03 2.18 1z3iX1 PRO 486 HG3 0.03 0.03 0.01 -0.04 2.03 2.05 1z3iX1 PRO 486 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 1z3iX1 PRO 486 HD3 0.03 0.43 0.13 -0.04 3.65 4.21 1z3iX1 GLN 487 H 0.04 0.11 -0.34 -0.55 8.47 7.74 1z3iX1 GLN 487 HA -0.04 0.13 0.46 -0.75 4.36 4.15 1z3iX1 GLN 487 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1z3iX1 GLN 487 HB3 0.00 0.01 0.01 -0.04 2.02 2.01 1z3iX1 GLN 487 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 1z3iX1 GLN 487 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.34 1z3iX1 GLN 487 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1z3iX1 GLN 487 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1z3iX1 LEU 488 H 0.04 0.40 -0.20 -0.55 8.37 8.06 1z3iX1 LEU 488 HA -0.08 0.02 0.42 -0.75 4.35 3.96 1z3iX1 LEU 488 HB2 -0.15 0.12 0.13 -0.04 1.64 1.70 1z3iX1 LEU 488 HB3 -0.18 -0.08 0.17 -0.04 1.64 1.50 1z3iX1 LEU 488 HG 0.11 -0.01 0.10 -0.04 1.64 1.80 1z3iX1 LEU 488 HD13 0.29 -0.01 0.07 -0.04 0.93 1.24 1z3iX1 LEU 488 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1z3iX1 SER 489 H -0.08 0.42 -0.48 -0.55 8.46 7.78 1z3iX1 SER 489 HA -0.12 0.07 0.94 -0.75 4.49 4.63 1z3iX1 SER 489 HB2 -0.17 0.02 0.03 -0.04 3.95 3.79 1z3iX1 SER 489 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.98 1z3iX1 GLY 490 H -0.05 0.08 0.22 -0.55 8.43 8.13 1z3iX1 GLY 490 HA2 -0.06 0.15 0.51 -0.51 4.01 4.10 1z3iX1 GLY 490 HA3 -0.06 0.21 0.28 -0.51 4.01 3.92 1z3iX1 LYS 491 H -0.04 0.18 0.04 -0.55 8.42 8.04 1z3iX1 LYS 491 HA -0.09 0.07 0.32 -0.75 4.32 3.87 1z3iX1 LYS 491 HB2 -0.15 0.13 0.17 -0.04 1.87 1.98 1z3iX1 LYS 491 HB3 -0.57 0.03 -0.01 -0.04 1.79 1.20 1z3iX1 LYS 491 HG2 -0.31 -0.00 -0.03 -0.04 1.46 1.07 1z3iX1 LYS 491 HG3 -0.17 -0.02 -0.09 -0.04 1.46 1.14 1z3iX1 LYS 491 HD2 -0.26 0.00 -0.34 -0.04 1.69 1.05 1z3iX1 LYS 491 HD3 -0.18 -0.07 -0.08 -0.04 1.68 1.31 1z3iX1 LYS 491 HE2 -0.30 0.08 -0.07 -0.04 2.99 2.66 1z3iX1 LYS 491 HE3 -1.23 0.03 0.01 -0.04 2.99 1.76 1z3iX1 MET 492 H 0.21 0.14 -0.17 -0.55 8.47 8.10 1z3iX1 MET 492 HA 0.35 -0.00 0.40 -0.75 4.52 4.52 1z3iX1 MET 492 HB2 0.38 0.11 0.16 -0.04 2.15 2.76 1z3iX1 MET 492 HB3 0.20 0.20 0.12 -0.04 2.03 2.51 1z3iX1 MET 492 HG2 0.23 -0.06 -0.04 -0.04 2.63 2.73 1z3iX1 MET 492 HG3 0.12 -0.02 0.01 -0.04 2.56 2.63 1z3iX1 MET 492 HE3 0.05 0.01 -0.05 -0.04 2.10 2.08 1z3iX1 LEU 493 H -0.02 0.42 -0.29 -0.55 8.37 7.94 1z3iX1 LEU 493 HA -0.20 -0.06 0.39 -0.75 4.35 3.73 1z3iX1 LEU 493 HB2 -0.12 0.37 0.32 -0.04 1.64 2.17 1z3iX1 LEU 493 HB3 -0.25 -0.03 0.18 -0.04 1.64 1.49 1z3iX1 LEU 493 HG -0.14 -0.05 0.05 -0.04 1.64 1.46 1z3iX1 LEU 493 HD13 -0.15 -0.01 0.03 -0.04 0.93 0.77 1z3iX1 LEU 493 HD23 -0.61 -0.03 -0.04 -0.04 0.89 0.18 1z3iX1 VAL 494 H -0.12 0.52 0.06 -0.55 8.24 8.15 1z3iX1 VAL 494 HA -0.05 0.05 0.40 -0.75 4.13 3.77 1z3iX1 VAL 494 HB -0.05 0.06 0.13 -0.04 2.12 2.21 1z3iX1 VAL 494 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.74 1z3iX1 VAL 494 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.86 1z3iX1 LEU 495 H 0.04 0.69 -0.17 -0.55 8.37 8.39 1z3iX1 LEU 495 HA -0.03 -0.02 0.39 -0.75 4.35 3.94 1z3iX1 LEU 495 HB2 0.29 0.11 0.11 -0.04 1.64 2.10 1z3iX1 LEU 495 HB3 0.03 0.09 0.11 -0.04 1.64 1.83 1z3iX1 LEU 495 HG 0.09 -0.05 -0.02 -0.04 1.64 1.62 1z3iX1 LEU 495 HD13 -0.60 -0.01 -0.06 -0.04 0.93 0.22 1z3iX1 LEU 495 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 1z3iX1 ASP 496 H -0.02 0.65 -0.04 -0.55 8.40 8.45 1z3iX1 ASP 496 HA 0.07 -0.04 0.39 -0.75 4.63 4.29 1z3iX1 ASP 496 HB2 -0.03 0.11 0.26 -0.04 2.71 3.00 1z3iX1 ASP 496 HB3 -0.12 0.12 0.20 -0.04 2.70 2.86 1z3iX1 TYR 497 H -0.03 0.64 -0.11 -0.55 8.29 8.23 1z3iX1 TYR 497 HA 0.02 -0.02 0.33 -0.75 4.56 4.14 1z3iX1 TYR 497 HB2 -0.01 0.13 0.20 -0.04 3.06 3.33 1z3iX1 TYR 497 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.92 1z3iX1 TYR 497 HD2 0.01 0.05 0.01 -0.04 7.15 7.19 1z3iX1 TYR 497 HE2 0.02 -0.09 -0.00 -0.04 6.85 6.73 1z3iX1 ILE 498 H 0.04 0.66 -0.08 -0.55 8.25 8.32 1z3iX1 ILE 498 HA -0.05 0.01 0.29 -0.75 4.18 3.69 1z3iX1 ILE 498 HB -0.17 0.09 0.16 -0.04 1.89 1.94 1z3iX1 ILE 498 HG12 -0.25 -0.06 -0.10 -0.04 1.49 1.04 1z3iX1 ILE 498 HG13 -0.09 0.15 0.01 -0.04 1.21 1.24 1z3iX1 ILE 498 HG23 -0.38 -0.03 -0.21 -0.04 0.93 0.27 1z3iX1 ILE 498 HD13 -0.54 -0.03 -0.12 -0.04 0.88 0.14 1z3iX1 LEU 499 H -0.00 0.63 -0.06 -0.55 8.37 8.39 1z3iX1 LEU 499 HA 0.05 -0.00 0.31 -0.75 4.35 3.95 1z3iX1 LEU 499 HB2 0.12 0.10 0.10 -0.04 1.64 1.92 1z3iX1 LEU 499 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.50 1z3iX1 LEU 499 HG -0.09 0.14 0.02 -0.04 1.64 1.67 1z3iX1 LEU 499 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.66 1z3iX1 LEU 499 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 1z3iX1 ALA 500 H 0.14 0.68 -0.08 -0.55 8.40 8.59 1z3iX1 ALA 500 HA 0.17 0.03 0.39 -0.75 4.34 4.17 1z3iX1 ALA 500 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 1z3iX1 MET 501 H 0.05 0.76 -0.04 -0.55 8.47 8.69 1z3iX1 MET 501 HA -0.00 -0.00 0.43 -0.75 4.52 4.19 1z3iX1 MET 501 HB2 0.00 0.17 0.17 -0.04 2.15 2.45 1z3iX1 MET 501 HB3 -0.01 -0.12 -0.03 -0.04 2.03 1.82 1z3iX1 MET 501 HG2 -0.03 0.02 -0.03 -0.04 2.63 2.56 1z3iX1 MET 501 HG3 -0.03 0.01 -0.07 -0.04 2.56 2.43 1z3iX1 MET 501 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.95 1z3iX1 THR 502 H 0.02 0.80 -0.05 -0.55 8.28 8.51 1z3iX1 THR 502 HA 0.01 -0.10 0.36 -0.75 4.39 3.91 1z3iX1 THR 502 HB 0.18 0.11 0.07 -0.04 4.32 4.64 1z3iX1 THR 502 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.18 1z3iX1 ARG 503 H -0.04 0.52 -0.22 -0.55 8.46 8.17 1z3iX1 ARG 503 HA -0.34 0.09 0.39 -0.75 4.34 3.72 1z3iX1 ARG 503 HB2 -0.34 0.16 0.17 -0.04 1.90 1.85 1z3iX1 ARG 503 HB3 -0.15 -0.00 0.04 -0.04 1.80 1.64 1z3iX1 ARG 503 HG2 -1.52 0.01 0.08 -0.04 1.67 0.19 1z3iX1 ARG 503 HG3 -0.76 -0.07 0.03 -0.04 1.67 0.83 1z3iX1 ARG 503 HD2 -0.15 -0.03 0.02 -0.04 3.22 3.01 1z3iX1 ARG 503 HD3 -0.22 0.05 0.06 -0.04 3.22 3.07 1z3iX1 THR 504 H -0.04 0.32 -0.19 -0.55 8.28 7.82 1z3iX1 THR 504 HA -0.04 0.18 0.82 -0.75 4.39 4.59 1z3iX1 THR 504 HB -0.02 -0.08 0.12 -0.04 4.32 4.29 1z3iX1 THR 504 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1z3iX1 THR 505 H -0.03 0.27 -0.09 -0.55 8.28 7.89 1z3iX1 THR 505 HA -0.02 0.09 0.70 -0.75 4.39 4.40 1z3iX1 THR 505 HB -0.02 0.19 0.07 -0.04 4.32 4.52 1z3iX1 THR 505 HG23 -0.02 -0.05 -0.10 -0.04 1.22 1.01 1z3iX1 THR 506 H -0.02 0.45 0.12 -0.55 8.28 8.28 1z3iX1 THR 506 HA 0.00 0.13 0.80 -0.75 4.39 4.57 1z3iX1 THR 506 HB 0.03 -0.08 0.13 -0.04 4.32 4.36 1z3iX1 THR 506 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1z3iX1 SER 507 H 0.02 0.11 0.05 -0.55 8.46 8.09 1z3iX1 SER 507 HA -0.00 0.30 0.77 -0.75 4.49 4.80 1z3iX1 SER 507 HB2 0.00 0.06 0.19 -0.04 3.95 4.16 1z3iX1 SER 507 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 1z3iX1 ASP 508 H 0.07 0.12 -0.23 -0.55 8.40 7.81 1z3iX1 ASP 508 HA 0.08 0.16 0.80 -0.75 4.63 4.92 1z3iX1 ASP 508 HB2 0.11 -0.02 0.03 -0.04 2.71 2.79 1z3iX1 ASP 508 HB3 0.12 0.02 0.08 -0.04 2.70 2.88 1z3iX1 LYS 509 H 0.07 0.18 0.29 -0.55 8.42 8.41 1z3iX1 LYS 509 HA 0.19 0.27 0.94 -0.75 4.32 4.96 1z3iX1 LYS 509 HB2 -0.07 0.06 -0.02 -0.04 1.87 1.80 1z3iX1 LYS 509 HB3 0.09 -0.05 0.02 -0.04 1.79 1.81 1z3iX1 LYS 509 HG2 0.05 0.10 0.10 -0.04 1.46 1.68 1z3iX1 LYS 509 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.27 1z3iX1 LYS 509 HD2 -0.40 -0.01 -0.14 -0.04 1.69 1.10 1z3iX1 LYS 509 HD3 -1.03 -0.09 -0.09 -0.04 1.68 0.43 1z3iX1 LYS 509 HE2 -0.11 0.12 -0.10 -0.04 2.99 2.86 1z3iX1 LYS 509 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 1z3iX1 VAL 510 H -0.09 0.72 0.37 -0.55 8.24 8.69 1z3iX1 VAL 510 HA 0.04 0.26 1.14 -0.75 4.13 4.82 1z3iX1 VAL 510 HB -0.48 -0.04 -0.02 -0.04 2.12 1.53 1z3iX1 VAL 510 HG13 -0.08 -0.03 -0.26 -0.04 0.97 0.55 1z3iX1 VAL 510 HG23 -0.11 0.02 -0.32 -0.04 0.95 0.50 1z3iX1 VAL 511 H 0.06 0.60 0.40 -0.55 8.24 8.76 1z3iX1 VAL 511 HA 0.02 0.28 1.07 -0.75 4.13 4.74 1z3iX1 VAL 511 HB 0.05 -0.08 0.19 -0.04 2.12 2.25 1z3iX1 VAL 511 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1z3iX1 VAL 511 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1z3iX1 LEU 512 H -0.00 0.45 0.15 -0.55 8.37 8.42 1z3iX1 LEU 512 HA -0.02 0.18 1.09 -0.75 4.35 4.84 1z3iX1 LEU 512 HB2 -0.08 -0.06 0.08 -0.04 1.64 1.54 1z3iX1 LEU 512 HB3 -0.23 -0.05 -0.02 -0.04 1.64 1.30 1z3iX1 LEU 512 HG -0.24 0.04 -0.16 -0.04 1.64 1.24 1z3iX1 LEU 512 HD13 -0.79 -0.01 -0.07 -0.04 0.93 0.03 1z3iX1 LEU 512 HD23 -0.20 0.03 -0.16 -0.04 0.89 0.51 1z3iX1 VAL 513 H 0.12 0.67 0.40 -0.55 8.24 8.88 1z3iX1 VAL 513 HA 0.12 0.39 1.20 -0.75 4.13 5.08 1z3iX1 VAL 513 HB 0.12 -0.06 0.18 -0.04 2.12 2.32 1z3iX1 VAL 513 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1z3iX1 VAL 513 HG23 0.08 0.05 -0.27 -0.04 0.95 0.77 1z3iX1 SER 514 H 0.10 0.51 0.37 -0.55 8.46 8.89 1z3iX1 SER 514 HA 0.17 0.11 0.73 -0.75 4.49 4.75 1z3iX1 SER 514 HB2 0.20 0.15 -0.01 -0.04 3.95 4.24 1z3iX1 SER 514 HB3 -0.00 0.07 0.01 -0.04 3.93 3.96 1z3iX1 ASN 515 H -0.10 0.25 0.13 -0.55 8.53 8.27 1z3iX1 ASN 515 HA -0.18 -0.01 0.64 -0.75 4.76 4.46 1z3iX1 ASN 515 HB2 -1.10 0.06 -0.00 -0.04 2.88 1.80 1z3iX1 ASN 515 HB3 -0.56 -0.00 0.09 -0.04 2.79 2.28 1z3iX1 ASN 515 HD21 -0.04 0.16 -0.08 -0.04 7.03 7.04 1z3iX1 ASN 515 HD22 -0.08 -0.08 -0.06 -0.04 7.74 7.49 1z3iX1 TYR 516 H -0.05 0.08 -0.32 -0.55 8.29 7.45 1z3iX1 TYR 516 HA 0.00 0.23 1.00 -0.75 4.56 5.04 1z3iX1 TYR 516 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.97 1z3iX1 TYR 516 HB3 -0.01 0.02 0.01 -0.04 2.98 2.96 1z3iX1 TYR 516 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 1z3iX1 TYR 516 HE2 0.05 0.05 -0.06 -0.04 6.85 6.84 1z3iX1 THR 517 H 0.06 0.25 0.15 -0.55 8.28 8.20 1z3iX1 THR 517 HA -0.02 0.12 0.42 -0.75 4.39 4.16 1z3iX1 THR 517 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 1z3iX1 THR 517 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1z3iX1 GLN 518 H 0.02 0.12 -0.12 -0.55 8.47 7.94 1z3iX1 GLN 518 HA -0.05 0.12 0.26 -0.75 4.36 3.94 1z3iX1 GLN 518 HB2 -0.04 0.04 -0.08 -0.04 2.15 2.03 1z3iX1 GLN 518 HB3 -0.04 0.10 0.05 -0.04 2.02 2.09 1z3iX1 GLN 518 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 1z3iX1 GLN 518 HG3 0.03 -0.11 0.06 -0.04 2.39 2.32 1z3iX1 GLN 518 HE21 -0.01 0.06 0.00 -0.04 6.97 6.98 1z3iX1 GLN 518 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1z3iX1 THR 519 H -0.04 0.07 -0.44 -0.55 8.28 7.32 1z3iX1 THR 519 HA -0.27 0.12 0.56 -0.75 4.39 4.05 1z3iX1 THR 519 HB -0.07 0.04 0.11 -0.04 4.32 4.37 1z3iX1 THR 519 HG23 -0.68 0.02 -0.13 -0.04 1.22 0.38 1z3iX1 LEU 520 H -0.24 0.44 -0.07 -0.55 8.37 7.95 1z3iX1 LEU 520 HA -0.52 0.03 0.39 -0.75 4.35 3.50 1z3iX1 LEU 520 HB2 -0.10 0.15 0.16 -0.04 1.64 1.81 1z3iX1 LEU 520 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 1z3iX1 LEU 520 HG -0.09 -0.05 -0.07 -0.04 1.64 1.39 1z3iX1 LEU 520 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1z3iX1 LEU 520 HD23 0.12 0.03 -0.12 -0.04 0.89 0.88 1z3iX1 ASP 521 H -0.15 0.42 -0.26 -0.55 8.40 7.86 1z3iX1 ASP 521 HA -0.08 0.03 0.36 -0.75 4.63 4.19 1z3iX1 ASP 521 HB2 -0.09 0.16 0.10 -0.04 2.71 2.84 1z3iX1 ASP 521 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.59 1z3iX1 LEU 522 H -0.25 0.31 -0.40 -0.55 8.37 7.48 1z3iX1 LEU 522 HA -0.12 0.10 0.60 -0.75 4.35 4.18 1z3iX1 LEU 522 HB2 -0.28 0.15 0.13 -0.04 1.64 1.59 1z3iX1 LEU 522 HB3 -0.15 -0.05 0.03 -0.04 1.64 1.42 1z3iX1 LEU 522 HG -0.16 0.22 0.10 -0.04 1.64 1.76 1z3iX1 LEU 522 HD13 -0.15 -0.04 -0.04 -0.04 0.93 0.66 1z3iX1 LEU 522 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 1z3iX1 PHE 523 H -0.30 0.41 -0.09 -0.55 8.34 7.81 1z3iX1 PHE 523 HA -0.18 0.03 0.45 -0.75 4.62 4.16 1z3iX1 PHE 523 HB2 -0.20 0.15 0.14 -0.04 3.15 3.21 1z3iX1 PHE 523 HB3 -0.21 -0.00 -0.03 -0.04 3.06 2.77 1z3iX1 PHE 523 HD2 -0.22 -0.02 -0.10 -0.04 7.28 6.90 1z3iX1 PHE 523 HE2 -0.61 -0.02 -0.17 -0.04 7.38 6.54 1z3iX1 PHE 523 HZ -1.54 -0.03 -0.07 -0.04 7.32 5.64 1z3iX1 GLU 524 H -0.08 0.51 -0.22 -0.55 8.60 8.27 1z3iX1 GLU 524 HA -0.54 0.04 0.34 -0.75 4.29 3.39 1z3iX1 GLU 524 HB2 -0.06 0.13 0.09 -0.04 2.09 2.21 1z3iX1 GLU 524 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.92 1z3iX1 GLU 524 HG2 -0.17 -0.01 -0.06 -0.04 2.34 2.06 1z3iX1 GLU 524 HG3 -0.06 0.06 -0.08 -0.04 2.34 2.22 1z3iX1 LYS 525 H -0.07 0.24 -0.45 -0.55 8.42 7.59 1z3iX1 LYS 525 HA -0.03 0.05 0.51 -0.75 4.32 4.10 1z3iX1 LYS 525 HB2 -0.07 0.07 0.25 -0.04 1.87 2.08 1z3iX1 LYS 525 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 1z3iX1 LYS 525 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 1z3iX1 LYS 525 HG3 -0.05 0.12 0.08 -0.04 1.46 1.57 1z3iX1 LYS 525 HD2 -0.08 -0.09 -0.02 -0.04 1.69 1.46 1z3iX1 LYS 525 HD3 -0.08 0.23 0.07 -0.04 1.68 1.86 1z3iX1 LYS 525 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.87 1z3iX1 LYS 525 HE3 -0.05 -0.07 -0.04 -0.04 2.99 2.79 1z3iX1 LEU 526 H -0.03 0.64 0.05 -0.55 8.37 8.48 1z3iX1 LEU 526 HA -0.04 0.01 0.48 -0.75 4.35 4.04 1z3iX1 LEU 526 HB2 0.01 -0.01 0.13 -0.04 1.64 1.72 1z3iX1 LEU 526 HB3 0.00 0.11 0.20 -0.04 1.64 1.90 1z3iX1 LEU 526 HG 0.04 0.04 -0.14 -0.04 1.64 1.54 1z3iX1 LEU 526 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 1z3iX1 LEU 526 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1z3iX1 CYS 527 H -0.08 0.62 -0.20 -0.55 8.50 8.29 1z3iX1 CYS 527 HA 0.05 -0.02 0.29 -0.75 4.58 4.15 1z3iX1 CYS 527 HB2 -0.32 0.05 0.08 -0.04 2.97 2.74 1z3iX1 CYS 527 HB3 0.15 0.18 -0.07 -0.04 2.97 3.18 1z3iX1 ARG 528 H 0.01 0.35 -0.26 -0.55 8.46 8.01 1z3iX1 ARG 528 HA 0.08 0.06 0.45 -0.75 4.34 4.18 1z3iX1 ARG 528 HB2 0.02 0.10 0.23 -0.04 1.90 2.22 1z3iX1 ARG 528 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1z3iX1 ARG 528 HG2 0.09 -0.04 0.05 -0.04 1.67 1.74 1z3iX1 ARG 528 HG3 0.23 0.03 0.07 -0.04 1.67 1.96 1z3iX1 ARG 528 HD2 0.11 0.00 -0.03 -0.04 3.22 3.26 1z3iX1 ARG 528 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1z3iX1 ASN 529 H -0.04 0.51 -0.08 -0.55 8.53 8.37 1z3iX1 ASN 529 HA -0.05 0.01 0.51 -0.75 4.76 4.49 1z3iX1 ASN 529 HB2 -0.04 -0.07 0.14 -0.04 2.88 2.87 1z3iX1 ASN 529 HB3 -0.06 0.10 0.23 -0.04 2.79 3.03 1z3iX1 ASN 529 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 1z3iX1 ASN 529 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 1z3iX1 ARG 530 H -0.18 0.63 -0.03 -0.55 8.46 8.33 1z3iX1 ARG 530 HA -0.23 0.07 0.56 -0.75 4.34 3.98 1z3iX1 ARG 530 HB2 -0.82 0.00 0.04 -0.04 1.90 1.07 1z3iX1 ARG 530 HB3 -1.15 -0.01 0.08 -0.04 1.80 0.69 1z3iX1 ARG 530 HG2 -0.15 -0.04 0.01 -0.04 1.67 1.46 1z3iX1 ARG 530 HG3 -0.13 -0.08 -0.03 -0.04 1.67 1.39 1z3iX1 ARG 530 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 1z3iX1 ARG 530 HD3 -0.13 0.05 0.03 -0.04 3.22 3.12 1z3iX1 ARG 531 H -0.13 0.21 -0.69 -0.55 8.46 7.30 1z3iX1 ARG 531 HA -0.01 0.05 0.27 -0.75 4.34 3.90 1z3iX1 ARG 531 HB2 -0.03 0.06 0.21 -0.04 1.90 2.09 1z3iX1 ARG 531 HB3 -0.01 -0.09 0.14 -0.04 1.80 1.80 1z3iX1 ARG 531 HG2 -0.08 0.03 -0.55 -0.04 1.67 1.03 1z3iX1 ARG 531 HG3 -0.04 -0.06 -0.09 -0.04 1.67 1.43 1z3iX1 ARG 531 HD2 -0.02 0.08 0.04 -0.04 3.22 3.28 1z3iX1 ARG 531 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1z3iX1 TYR 532 H -0.12 0.30 -0.13 -0.55 8.29 7.79 1z3iX1 TYR 532 HA 0.13 0.15 0.85 -0.75 4.56 4.94 1z3iX1 TYR 532 HB2 0.20 -0.13 0.03 -0.04 3.06 3.11 1z3iX1 TYR 532 HB3 0.44 0.02 0.03 -0.04 2.98 3.44 1z3iX1 TYR 532 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 1z3iX1 TYR 532 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1z3iX1 LEU 533 H 0.27 0.21 0.18 -0.55 8.37 8.49 1z3iX1 LEU 533 HA 0.15 0.10 0.72 -0.75 4.35 4.57 1z3iX1 LEU 533 HB2 0.16 0.08 0.11 -0.04 1.64 1.95 1z3iX1 LEU 533 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 1z3iX1 LEU 533 HG 0.11 0.07 0.01 -0.04 1.64 1.78 1z3iX1 LEU 533 HD13 0.06 0.04 -0.01 -0.04 0.93 0.97 1z3iX1 LEU 533 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1z3iX1 TYR 534 H -0.14 0.25 0.20 -0.55 8.29 8.04 1z3iX1 TYR 534 HA 0.10 0.19 0.80 -0.75 4.56 4.90 1z3iX1 TYR 534 HB2 -0.02 0.04 0.01 -0.04 3.06 3.06 1z3iX1 TYR 534 HB3 0.08 0.04 -0.34 -0.04 2.98 2.71 1z3iX1 TYR 534 HD2 0.01 0.11 -0.35 -0.04 7.15 6.87 1z3iX1 TYR 534 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 1z3iX1 VAL 535 H 0.04 0.61 0.38 -0.55 8.24 8.72 1z3iX1 VAL 535 HA -0.16 0.14 0.76 -0.75 4.13 4.11 1z3iX1 VAL 535 HB -0.26 -0.06 -0.03 -0.04 2.12 1.73 1z3iX1 VAL 535 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1z3iX1 VAL 535 HG23 -0.20 0.02 0.03 -0.04 0.95 0.76 1z3iX1 ARG 536 H -0.12 0.19 0.10 -0.55 8.46 8.08 1z3iX1 ARG 536 HA -0.24 0.34 1.05 -0.75 4.34 4.74 1z3iX1 ARG 536 HB2 0.10 0.03 -0.10 -0.04 1.90 1.88 1z3iX1 ARG 536 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 1z3iX1 ARG 536 HG2 -0.04 -0.10 -0.47 -0.04 1.67 1.03 1z3iX1 ARG 536 HG3 -0.05 0.10 -0.19 -0.04 1.67 1.49 1z3iX1 ARG 536 HD2 -0.00 0.02 -0.16 -0.04 3.22 3.04 1z3iX1 ARG 536 HD3 0.03 0.00 -0.12 -0.04 3.22 3.09 1z3iX1 LEU 537 H -0.38 0.72 0.23 -0.55 8.37 8.40 1z3iX1 LEU 537 HA -0.09 -0.00 0.65 -0.75 4.35 4.15 1z3iX1 LEU 537 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 1z3iX1 LEU 537 HB3 0.06 -0.08 0.13 -0.04 1.64 1.71 1z3iX1 LEU 537 HG 0.22 0.05 -0.03 -0.04 1.64 1.83 1z3iX1 LEU 537 HD13 0.22 0.02 -0.08 -0.04 0.93 1.04 1z3iX1 LEU 537 HD23 0.05 -0.04 -0.09 -0.04 0.89 0.77 1z3iX1 ASP 538 H -0.03 0.14 0.18 -0.55 8.40 8.15 1z3iX1 ASP 538 HA -0.01 0.12 0.31 -0.75 4.63 4.29 1z3iX1 ASP 538 HB2 -0.01 -0.17 0.29 -0.04 2.71 2.77 1z3iX1 ASP 538 HB3 -0.01 -0.23 0.14 -0.04 2.70 2.56 1z3iX1 GLY 539 H 0.00 -0.06 0.12 -0.55 8.43 7.95 1z3iX1 GLY 539 HA2 0.02 0.12 0.41 -0.51 4.01 4.05 1z3iX1 GLY 539 HA3 0.02 0.16 0.38 -0.51 4.01 4.06 1z3iX1 THR 540 H 0.00 0.10 0.02 -0.55 8.28 7.85 1z3iX1 THR 540 HA -0.00 0.19 0.66 -0.75 4.39 4.48 1z3iX1 THR 540 HB -0.01 0.00 -0.02 -0.04 4.32 4.26 1z3iX1 THR 540 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 1z3iX1 MET 541 H -0.00 -0.34 -0.08 -0.55 8.47 7.49 1z3iX1 MET 541 HA -0.01 0.04 0.40 -0.75 4.52 4.20 1z3iX1 MET 541 HB2 -0.00 -0.26 0.17 -0.04 2.15 2.02 1z3iX1 MET 541 HB3 0.00 0.09 0.01 -0.04 2.03 2.10 1z3iX1 MET 541 HG2 0.01 0.07 -0.18 -0.04 2.63 2.49 1z3iX1 MET 541 HG3 -0.01 -0.03 -0.07 -0.04 2.56 2.41 1z3iX1 MET 541 HE3 -0.04 -0.18 0.16 -0.04 2.10 2.00 1z3iX1 SER 542 H -0.01 0.08 0.19 -0.55 8.46 8.17 1z3iX1 SER 542 HA -0.04 0.18 0.46 -0.75 4.49 4.34 1z3iX1 SER 542 HB2 -0.04 0.00 0.18 -0.04 3.95 4.05 1z3iX1 SER 542 HB3 -0.02 0.13 0.18 -0.04 3.93 4.18 1z3iX1 ILE 543 H -0.09 0.20 0.16 -0.55 8.25 7.97 1z3iX1 ILE 543 HA -0.06 0.12 0.35 -0.75 4.18 3.84 1z3iX1 ILE 543 HB -0.20 -0.01 0.12 -0.04 1.89 1.76 1z3iX1 ILE 543 HG12 -0.26 -0.00 0.05 -0.04 1.49 1.24 1z3iX1 ILE 543 HG13 -0.18 -0.08 0.11 -0.04 1.21 1.02 1z3iX1 ILE 543 HG23 -0.23 0.04 -0.09 -0.04 0.93 0.62 1z3iX1 ILE 543 HD13 -0.75 0.03 0.02 -0.04 0.88 0.14 1z3iX1 LYS 544 H -0.04 0.06 -0.10 -0.55 8.42 7.78 1z3iX1 LYS 544 HA 0.01 0.18 0.35 -0.75 4.32 4.11 1z3iX1 LYS 544 HB2 -0.00 0.02 -0.02 -0.04 1.87 1.83 1z3iX1 LYS 544 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 1z3iX1 LYS 544 HG2 -0.01 0.12 0.05 -0.04 1.46 1.58 1z3iX1 LYS 544 HG3 -0.03 -0.22 0.12 -0.04 1.46 1.29 1z3iX1 LYS 544 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1z3iX1 LYS 544 HD3 -0.01 0.10 0.02 -0.04 1.68 1.76 1z3iX1 LYS 544 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 1z3iX1 LYS 544 HE3 -0.02 -0.15 0.07 -0.04 2.99 2.84 1z3iX1 LYS 545 H -0.01 0.02 -0.17 -0.55 8.42 7.71 1z3iX1 LYS 545 HA 0.01 0.10 0.40 -0.75 4.32 4.07 1z3iX1 LYS 545 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1z3iX1 LYS 545 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1z3iX1 LYS 545 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1z3iX1 LYS 545 HG3 -0.00 0.02 -0.19 -0.04 1.46 1.25 1z3iX1 LYS 545 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1z3iX1 LYS 545 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1z3iX1 LYS 545 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1z3iX1 LYS 545 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1z3iX1 ARG 546 H 0.00 0.47 -0.42 -0.55 8.46 7.96 1z3iX1 ARG 546 HA 0.04 -0.03 0.43 -0.75 4.34 4.03 1z3iX1 ARG 546 HB2 0.01 0.16 0.06 -0.04 1.90 2.09 1z3iX1 ARG 546 HB3 0.03 0.03 -0.15 -0.04 1.80 1.67 1z3iX1 ARG 546 HG2 0.04 -0.10 -0.04 -0.04 1.67 1.52 1z3iX1 ARG 546 HG3 0.01 0.05 -0.18 -0.04 1.67 1.51 1z3iX1 ARG 546 HD2 0.01 0.01 -0.17 -0.04 3.22 3.04 1z3iX1 ARG 546 HD3 0.04 0.03 -0.14 -0.04 3.22 3.10 1z3iX1 ALA 547 H 0.02 0.41 -0.15 -0.55 8.40 8.13 1z3iX1 ALA 547 HA 0.01 0.06 0.50 -0.75 4.34 4.16 1z3iX1 ALA 547 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1z3iX1 LYS 548 H 0.02 0.42 -0.14 -0.55 8.42 8.17 1z3iX1 LYS 548 HA 0.02 0.07 0.34 -0.75 4.32 3.99 1z3iX1 LYS 548 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1z3iX1 LYS 548 HB3 0.02 0.00 0.17 -0.04 1.79 1.94 1z3iX1 LYS 548 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 1z3iX1 LYS 548 HG3 0.02 0.03 0.00 -0.04 1.46 1.46 1z3iX1 LYS 548 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1z3iX1 LYS 548 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1z3iX1 LYS 548 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1z3iX1 LYS 548 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1z3iX1 ILE 549 H 0.05 0.54 -0.00 -0.55 8.25 8.30 1z3iX1 ILE 549 HA 0.09 0.04 0.30 -0.75 4.18 3.86 1z3iX1 ILE 549 HB 0.07 -0.02 0.02 -0.04 1.89 1.92 1z3iX1 ILE 549 HG12 0.06 0.13 0.09 -0.04 1.49 1.72 1z3iX1 ILE 549 HG13 0.19 0.09 -0.11 -0.04 1.21 1.35 1z3iX1 ILE 549 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 1z3iX1 ILE 549 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.57 1z3iX1 VAL 550 H 0.12 0.33 -0.38 -0.55 8.24 7.76 1z3iX1 VAL 550 HA 0.17 0.02 0.50 -0.75 4.13 4.06 1z3iX1 VAL 550 HB 0.03 0.15 0.14 -0.04 2.12 2.40 1z3iX1 VAL 550 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 1z3iX1 VAL 550 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 1z3iX1 GLU 551 H 0.05 0.47 -0.09 -0.55 8.60 8.48 1z3iX1 GLU 551 HA 0.02 0.05 0.41 -0.75 4.29 4.02 1z3iX1 GLU 551 HB2 0.00 0.20 0.18 -0.04 2.09 2.43 1z3iX1 GLU 551 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1z3iX1 GLU 551 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 1z3iX1 GLU 551 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 1z3iX1 ARG 552 H 0.09 0.49 -0.12 -0.55 8.46 8.36 1z3iX1 ARG 552 HA 0.05 0.02 0.49 -0.75 4.34 4.14 1z3iX1 ARG 552 HB2 0.13 0.06 0.11 -0.04 1.90 2.15 1z3iX1 ARG 552 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.80 1z3iX1 ARG 552 HG2 0.05 0.16 -0.03 -0.04 1.67 1.80 1z3iX1 ARG 552 HG3 0.05 -0.10 -0.07 -0.04 1.67 1.51 1z3iX1 ARG 552 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1z3iX1 ARG 552 HD3 0.03 0.03 -0.00 -0.04 3.22 3.24 1z3iX1 PHE 553 H 0.28 0.39 -0.26 -0.55 8.34 8.19 1z3iX1 PHE 553 HA 0.09 0.05 0.22 -0.75 4.62 4.21 1z3iX1 PHE 553 HB2 0.27 -0.02 0.09 -0.04 3.15 3.45 1z3iX1 PHE 553 HB3 0.07 0.05 0.12 -0.04 3.06 3.26 1z3iX1 PHE 553 HD2 0.04 -0.05 -0.20 -0.04 7.28 7.03 1z3iX1 PHE 553 HE2 0.04 -0.03 -0.44 -0.04 7.38 6.91 1z3iX1 PHE 553 HZ 0.04 -0.03 -0.23 -0.04 7.32 7.06 1z3iX1 ASN 554 H 0.11 0.43 -0.16 -0.55 8.53 8.37 1z3iX1 ASN 554 HA -0.08 -0.07 0.50 -0.75 4.76 4.36 1z3iX1 ASN 554 HB2 0.01 0.08 0.09 -0.04 2.88 3.02 1z3iX1 ASN 554 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 1z3iX1 ASN 554 HD21 -0.02 0.68 0.26 -0.04 7.03 7.91 1z3iX1 ASN 554 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 1z3iX1 ASN 555 H -0.01 0.28 -0.41 -0.55 8.53 7.85 1z3iX1 ASN 555 HA -0.03 0.05 0.65 -0.75 4.76 4.68 1z3iX1 ASN 555 HB2 -0.00 0.14 0.19 -0.04 2.88 3.17 1z3iX1 ASN 555 HB3 -0.01 0.07 0.18 -0.04 2.79 2.98 1z3iX1 ASN 555 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.95 1z3iX1 ASN 555 HD22 -0.00 0.03 0.02 -0.04 7.74 7.76 1z3iX1 PRO 556 HA -0.06 0.22 0.49 -0.51 4.44 4.58 1z3iX1 PRO 556 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 1z3iX1 PRO 556 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1z3iX1 PRO 556 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.06 1z3iX1 PRO 556 HG3 -0.03 0.13 0.13 -0.04 2.03 2.22 1z3iX1 PRO 556 HD2 -0.02 -0.03 0.24 -0.04 3.68 3.83 1z3iX1 PRO 556 HD3 -0.03 0.24 0.36 -0.04 3.65 4.19 1z3iX1 SER 557 H -0.02 0.03 -0.15 -0.55 8.46 7.78 1z3iX1 SER 557 HA -0.01 0.07 0.46 -0.75 4.49 4.25 1z3iX1 SER 557 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.86 1z3iX1 SER 557 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.86 1z3iX1 SER 558 H -0.02 0.31 -0.49 -0.55 8.46 7.71 1z3iX1 SER 558 HA 0.01 -0.05 0.35 -0.75 4.49 4.05 1z3iX1 SER 558 HB2 0.04 -0.23 -0.00 -0.04 3.95 3.71 1z3iX1 SER 558 HB3 -0.00 0.21 0.15 -0.04 3.93 4.25 1z3iX1 PRO 559 HA 0.04 0.23 0.56 -0.51 4.44 4.76 1z3iX1 PRO 559 HB2 0.05 -0.05 0.04 -0.04 2.28 2.28 1z3iX1 PRO 559 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1z3iX1 PRO 559 HG2 0.04 -0.05 -0.02 -0.04 2.03 1.96 1z3iX1 PRO 559 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 1z3iX1 PRO 559 HD2 0.04 0.01 0.16 -0.04 3.68 3.84 1z3iX1 PRO 559 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1z3iX1 GLU 560 H 0.09 0.07 -0.36 -0.55 8.60 7.86 1z3iX1 GLU 560 HA 0.18 -0.07 0.18 -0.75 4.29 3.83 1z3iX1 GLU 560 HB2 0.44 0.07 -0.19 -0.04 2.09 2.37 1z3iX1 GLU 560 HB3 0.22 -0.10 -0.20 -0.04 1.99 1.86 1z3iX1 GLU 560 HG2 0.13 0.07 -0.09 -0.04 2.34 2.41 1z3iX1 GLU 560 HG3 0.22 -0.03 -0.14 -0.04 2.34 2.35 1z3iX1 PHE 561 H 0.34 0.31 0.23 -0.55 8.34 8.67 1z3iX1 PHE 561 HA 0.08 0.20 0.61 -0.75 4.62 4.75 1z3iX1 PHE 561 HB2 0.05 0.07 0.15 -0.04 3.15 3.38 1z3iX1 PHE 561 HB3 0.09 0.02 0.27 -0.04 3.06 3.40 1z3iX1 PHE 561 HD2 -0.19 0.02 0.07 -0.04 7.28 7.13 1z3iX1 PHE 561 HE2 -0.53 0.10 -0.05 -0.04 7.38 6.86 1z3iX1 PHE 561 HZ -0.21 -0.02 -0.03 -0.04 7.32 7.02 1z3iX1 ILE 562 H 0.22 0.32 0.27 -0.55 8.25 8.51 1z3iX1 ILE 562 HA -0.13 0.38 1.03 -0.75 4.18 4.71 1z3iX1 ILE 562 HB 0.04 -0.03 0.05 -0.04 1.89 1.91 1z3iX1 ILE 562 HG12 -0.56 -0.00 -0.11 -0.04 1.49 0.77 1z3iX1 ILE 562 HG13 -1.00 -0.00 -0.33 -0.04 1.21 -0.16 1z3iX1 ILE 562 HG23 -0.13 -0.04 -0.24 -0.04 0.93 0.49 1z3iX1 ILE 562 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.66 1z3iX1 PHE 563 H -0.04 0.74 0.39 -0.55 8.34 8.88 1z3iX1 PHE 563 HA -0.24 0.18 0.92 -0.75 4.62 4.72 1z3iX1 PHE 563 HB2 -2.19 0.08 -0.03 -0.04 3.15 0.97 1z3iX1 PHE 563 HB3 -0.82 -0.02 0.16 -0.04 3.06 2.35 1z3iX1 PHE 563 HD2 -0.42 -0.00 -0.29 -0.04 7.28 6.52 1z3iX1 PHE 563 HE2 -0.08 -0.04 -0.26 -0.04 7.38 6.96 1z3iX1 PHE 563 HZ -0.06 -0.05 -0.13 -0.04 7.32 7.04 1z3iX1 MET 564 H -0.23 0.59 0.29 -0.55 8.47 8.57 1z3iX1 MET 564 HA 0.05 0.33 1.23 -0.75 4.52 5.36 1z3iX1 MET 564 HB2 0.06 -0.04 0.03 -0.04 2.15 2.17 1z3iX1 MET 564 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.97 1z3iX1 MET 564 HG2 -0.04 0.14 -0.01 -0.04 2.63 2.68 1z3iX1 MET 564 HG3 -0.05 -0.13 0.03 -0.04 2.56 2.37 1z3iX1 MET 564 HE3 -0.35 0.02 -0.27 -0.04 2.10 1.46 1z3iX1 LEU 565 H 0.10 0.67 0.43 -0.55 8.37 9.02 1z3iX1 LEU 565 HA 0.02 0.16 0.62 -0.75 4.35 4.39 1z3iX1 LEU 565 HB2 0.12 0.00 0.09 -0.04 1.64 1.82 1z3iX1 LEU 565 HB3 0.31 0.04 -0.23 -0.04 1.64 1.72 1z3iX1 LEU 565 HG 0.09 -0.09 -0.53 -0.04 1.64 1.07 1z3iX1 LEU 565 HD13 0.11 0.01 -0.27 -0.04 0.93 0.73 1z3iX1 LEU 565 HD23 0.13 0.04 -0.13 -0.04 0.89 0.90 1z3iX1 SER 566 H 0.03 0.29 0.18 -0.55 8.46 8.42 1z3iX1 SER 566 HA 0.02 0.33 1.01 -0.75 4.49 5.09 1z3iX1 SER 566 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.93 1z3iX1 SER 566 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1z3iX1 SER 567 H 0.01 0.29 0.05 -0.55 8.46 8.26 1z3iX1 SER 567 HA 0.04 0.15 0.16 -0.75 4.49 4.09 1z3iX1 SER 567 HB2 0.03 0.08 -0.06 -0.04 3.95 3.95 1z3iX1 SER 567 HB3 0.04 0.08 0.03 -0.04 3.93 4.04 1z3iX1 LYS 568 H 0.01 0.07 -0.35 -0.55 8.42 7.60 1z3iX1 LYS 568 HA 0.04 0.06 0.36 -0.75 4.32 4.03 1z3iX1 LYS 568 HB2 0.04 -0.06 0.06 -0.04 1.87 1.86 1z3iX1 LYS 568 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 1z3iX1 LYS 568 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1z3iX1 LYS 568 HG3 0.03 0.11 -0.08 -0.04 1.46 1.47 1z3iX1 LYS 568 HD2 0.03 -0.08 -0.00 -0.04 1.69 1.60 1z3iX1 LYS 568 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 1z3iX1 LYS 568 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1z3iX1 LYS 568 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 1z3iX1 ALA 569 H 0.04 0.62 -0.33 -0.55 8.40 8.19 1z3iX1 ALA 569 HA 0.06 0.15 0.64 -0.75 4.34 4.43 1z3iX1 ALA 569 HB3 0.05 0.00 0.04 -0.04 1.41 1.47 1z3iX1 GLY 570 H 0.05 0.43 -0.38 -0.55 8.43 7.98 1z3iX1 GLY 570 HA2 0.04 0.15 0.34 -0.51 4.01 4.02 1z3iX1 GLY 570 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 1z3iX1 GLY 571 H 0.02 0.44 -0.22 -0.55 8.43 8.13 1z3iX1 GLY 571 HA2 0.01 0.21 0.44 -0.51 4.01 4.16 1z3iX1 GLY 571 HA3 0.03 -0.06 0.20 -0.51 4.01 3.67 1z3iX1 CYS 572 H -0.05 0.08 0.09 -0.55 8.50 8.07 1z3iX1 CYS 572 HA -0.30 -0.10 0.33 -0.75 4.58 3.76 1z3iX1 CYS 572 HB2 -0.20 0.14 -0.13 -0.04 2.97 2.75 1z3iX1 CYS 572 HB3 -0.83 0.06 0.02 -0.04 2.97 2.18 1z3iX1 GLY 573 H -0.08 0.01 -0.13 -0.55 8.43 7.69 1z3iX1 GLY 573 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 1z3iX1 GLY 573 HA3 -0.04 0.10 0.24 -0.51 4.01 3.80 1z3iX1 LEU 574 H -0.06 0.21 -0.69 -0.55 8.37 7.29 1z3iX1 LEU 574 HA -0.06 0.04 0.42 -0.75 4.35 3.99 1z3iX1 LEU 574 HB2 -0.03 0.12 0.07 -0.04 1.64 1.76 1z3iX1 LEU 574 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 1z3iX1 LEU 574 HG -0.11 0.03 -0.16 -0.04 1.64 1.37 1z3iX1 LEU 574 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1z3iX1 LEU 574 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1z3iX1 ASN 575 H -0.08 0.17 0.11 -0.55 8.53 8.19 1z3iX1 ASN 575 HA -0.02 0.20 0.74 -0.75 4.76 4.92 1z3iX1 ASN 575 HB2 -0.01 0.06 -0.17 -0.04 2.88 2.72 1z3iX1 ASN 575 HB3 -0.06 -0.02 0.14 -0.04 2.79 2.82 1z3iX1 ASN 575 HD21 0.03 0.17 -0.16 -0.04 7.03 7.03 1z3iX1 ASN 575 HD22 0.04 -0.09 -0.12 -0.04 7.74 7.52 1z3iX1 LEU 576 H -0.03 0.88 0.16 -0.55 8.37 8.83 1z3iX1 LEU 576 HA -0.02 0.15 0.85 -0.75 4.35 4.58 1z3iX1 LEU 576 HB2 -0.09 0.04 0.00 -0.04 1.64 1.55 1z3iX1 LEU 576 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.50 1z3iX1 LEU 576 HG -0.26 -0.06 -0.43 -0.04 1.64 0.85 1z3iX1 LEU 576 HD13 -0.54 -0.02 -0.15 -0.04 0.93 0.18 1z3iX1 LEU 576 HD23 -0.84 0.04 -0.14 -0.04 0.89 -0.10 1z3iX1 ILE 577 H 0.02 0.20 -0.28 -0.55 8.25 7.63 1z3iX1 ILE 577 HA 0.05 0.19 0.30 -0.75 4.18 3.97 1z3iX1 ILE 577 HB 0.01 -0.06 -0.03 -0.04 1.89 1.77 1z3iX1 ILE 577 HG12 0.02 0.10 -0.34 -0.04 1.49 1.22 1z3iX1 ILE 577 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.05 1z3iX1 ILE 577 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 1z3iX1 ILE 577 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1z3iX1 GLY 578 H 0.03 -0.06 -0.31 -0.55 8.43 7.54 1z3iX1 GLY 578 HA2 -0.06 0.08 0.46 -0.51 4.01 3.97 1z3iX1 GLY 578 HA3 -0.19 0.14 0.25 -0.51 4.01 3.70 1z3iX1 ALA 579 H 0.17 0.17 -0.27 -0.55 8.40 7.93 1z3iX1 ALA 579 HA 0.09 0.03 0.69 -0.75 4.34 4.39 1z3iX1 ALA 579 HB3 0.34 0.01 -0.14 -0.04 1.41 1.57 1z3iX1 ASN 580 H 0.12 0.32 0.35 -0.55 8.53 8.78 1z3iX1 ASN 580 HA 0.11 0.16 0.48 -0.75 4.76 4.75 1z3iX1 ASN 580 HB2 0.09 0.08 0.03 -0.04 2.88 3.04 1z3iX1 ASN 580 HB3 0.12 -0.02 0.24 -0.04 2.79 3.09 1z3iX1 ASN 580 HD21 0.32 -0.03 -0.04 -0.04 7.03 7.23 1z3iX1 ASN 580 HD22 0.18 -0.02 -0.08 -0.04 7.74 7.78 1z3iX1 ARG 581 H 0.14 0.21 0.32 -0.55 8.46 8.58 1z3iX1 ARG 581 HA 0.20 0.16 1.03 -0.75 4.34 4.98 1z3iX1 ARG 581 HB2 0.15 0.05 0.09 -0.04 1.90 2.15 1z3iX1 ARG 581 HB3 0.34 -0.01 0.01 -0.04 1.80 2.09 1z3iX1 ARG 581 HG2 0.32 -0.01 -0.00 -0.04 1.67 1.94 1z3iX1 ARG 581 HG3 0.26 -0.01 -0.34 -0.04 1.67 1.53 1z3iX1 ARG 581 HD2 0.11 0.05 -0.11 -0.04 3.22 3.24 1z3iX1 ARG 581 HD3 0.13 -0.05 -0.09 -0.04 3.22 3.17 1z3iX1 LEU 582 H 0.18 0.70 0.45 -0.55 8.37 9.15 1z3iX1 LEU 582 HA 0.10 0.22 1.05 -0.75 4.35 4.97 1z3iX1 LEU 582 HB2 0.09 0.04 -0.14 -0.04 1.64 1.59 1z3iX1 LEU 582 HB3 0.10 -0.03 0.12 -0.04 1.64 1.79 1z3iX1 LEU 582 HG 0.08 0.05 -0.09 -0.04 1.64 1.64 1z3iX1 LEU 582 HD13 0.07 0.06 -0.06 -0.04 0.93 0.95 1z3iX1 LEU 582 HD23 0.10 -0.04 -0.35 -0.04 0.89 0.56 1z3iX1 VAL 583 H 0.08 0.74 0.37 -0.55 8.24 8.88 1z3iX1 VAL 583 HA 0.22 0.19 1.09 -0.75 4.13 4.88 1z3iX1 VAL 583 HB 0.00 -0.06 0.25 -0.04 2.12 2.27 1z3iX1 VAL 583 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.85 1z3iX1 VAL 583 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 1z3iX1 MET 584 H 0.15 0.88 0.35 -0.55 8.47 9.30 1z3iX1 MET 584 HA 0.13 0.03 0.83 -0.75 4.52 4.77 1z3iX1 MET 584 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 1z3iX1 MET 584 HB3 0.09 0.06 0.29 -0.04 2.03 2.43 1z3iX1 MET 584 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 1z3iX1 MET 584 HG3 0.05 -0.01 -0.14 -0.04 2.56 2.42 1z3iX1 MET 584 HE3 0.06 0.06 -0.04 -0.04 2.10 2.14 1z3iX1 PHE 585 H 0.30 0.68 0.32 -0.55 8.34 9.09 1z3iX1 PHE 585 HA 0.09 0.03 0.29 -0.75 4.62 4.27 1z3iX1 PHE 585 HB2 0.25 0.06 0.13 -0.04 3.15 3.55 1z3iX1 PHE 585 HB3 0.26 -0.12 0.21 -0.04 3.06 3.37 1z3iX1 PHE 585 HD2 0.12 -0.04 -0.06 -0.04 7.28 7.26 1z3iX1 PHE 585 HE2 0.10 0.02 -0.11 -0.04 7.38 7.35 1z3iX1 PHE 585 HZ 0.16 0.02 -0.03 -0.04 7.32 7.42 1z3iX1 ASP 586 H 0.17 0.09 0.05 -0.55 8.40 8.17 1z3iX1 ASP 586 HA -0.05 0.36 0.94 -0.75 4.63 5.12 1z3iX1 ASP 586 HB2 0.19 0.08 0.02 -0.04 2.71 2.96 1z3iX1 ASP 586 HB3 0.13 0.10 -0.06 -0.04 2.70 2.84 1z3iX1 PRO 587 HA -0.05 0.07 0.62 -0.51 4.44 4.58 1z3iX1 PRO 587 HB2 -0.18 0.12 -0.11 -0.04 2.28 2.07 1z3iX1 PRO 587 HB3 -0.10 0.06 0.02 -0.04 2.02 1.95 1z3iX1 PRO 587 HG2 -0.21 -0.02 0.10 -0.04 2.03 1.85 1z3iX1 PRO 587 HG3 -0.14 0.05 0.12 -0.04 2.03 2.01 1z3iX1 PRO 587 HD2 -0.05 0.03 0.23 -0.04 3.68 3.84 1z3iX1 PRO 587 HD3 -0.08 0.28 0.29 -0.04 3.65 4.10 1z3iX1 ASP 588 H -0.04 0.11 0.13 -0.55 8.40 8.05 1z3iX1 ASP 588 HA -0.05 0.13 0.78 -0.75 4.63 4.74 1z3iX1 ASP 588 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 1z3iX1 ASP 588 HB3 0.03 0.13 0.03 -0.04 2.70 2.84 1z3iX1 TRP 589 H 0.24 0.08 0.11 -0.55 7.97 7.86 1z3iX1 TRP 589 HA 0.04 0.15 0.47 -0.75 4.62 4.53 1z3iX1 TRP 589 HB2 0.06 -0.06 0.10 -0.04 3.23 3.29 1z3iX1 TRP 589 HB3 0.06 0.11 -0.07 -0.04 3.23 3.29 1z3iX1 TRP 589 HD1 0.08 -0.03 0.04 -0.04 7.22 7.26 1z3iX1 TRP 589 HE1 0.06 0.01 -0.03 -0.04 10.20 10.20 1z3iX1 TRP 589 HE3 0.07 0.05 0.01 -0.04 7.59 7.68 1z3iX1 TRP 589 HZ2 -0.04 0.01 -0.07 -0.04 7.44 7.30 1z3iX1 TRP 589 HZ3 0.12 0.06 -0.05 -0.04 7.13 7.22 1z3iX1 TRP 589 HH2 -0.06 0.04 -0.09 -0.04 7.19 7.05 1z3iX1 ASN 590 H 0.21 -0.05 -0.07 -0.55 8.53 8.08 1z3iX1 ASN 590 HA 0.13 0.32 0.75 -0.75 4.76 5.22 1z3iX1 ASN 590 HB2 0.15 0.23 0.12 -0.04 2.88 3.34 1z3iX1 ASN 590 HB3 0.13 -0.14 0.14 -0.04 2.79 2.88 1z3iX1 ASN 590 HD21 0.29 -0.00 -0.06 -0.04 7.03 7.21 1z3iX1 ASN 590 HD22 0.17 0.02 -0.06 -0.04 7.74 7.83 1z3iX1 PRO 591 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1z3iX1 PRO 591 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 1z3iX1 PRO 591 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1z3iX1 PRO 591 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 1z3iX1 PRO 591 HG3 0.03 0.23 0.13 -0.04 2.03 2.38 1z3iX1 PRO 591 HD2 0.07 0.05 0.29 -0.04 3.68 4.04 1z3iX1 PRO 591 HD3 0.08 0.36 0.32 -0.04 3.65 4.37 1z3iX1 ALA 592 H 0.04 0.18 -0.20 -0.55 8.40 7.87 1z3iX1 ALA 592 HA 0.02 0.13 0.38 -0.75 4.34 4.12 1z3iX1 ALA 592 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1z3iX1 ASN 593 H 0.07 0.24 -0.37 -0.55 8.53 7.93 1z3iX1 ASN 593 HA 0.07 0.11 0.46 -0.75 4.76 4.65 1z3iX1 ASN 593 HB2 0.06 0.13 0.08 -0.04 2.88 3.11 1z3iX1 ASN 593 HB3 0.05 -0.02 -0.05 -0.04 2.79 2.73 1z3iX1 ASN 593 HD21 0.10 0.01 0.02 -0.04 7.03 7.11 1z3iX1 ASN 593 HD22 0.09 -0.03 0.06 -0.04 7.74 7.82 1z3iX1 ASP 594 H 0.04 0.28 -0.13 -0.55 8.40 8.04 1z3iX1 ASP 594 HA 0.03 0.04 0.50 -0.75 4.63 4.45 1z3iX1 ASP 594 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 1z3iX1 ASP 594 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 1z3iX1 GLU 595 H 0.04 0.45 -0.14 -0.55 8.60 8.41 1z3iX1 GLU 595 HA 0.06 0.06 0.25 -0.75 4.29 3.90 1z3iX1 GLU 595 HB2 0.04 0.20 0.17 -0.04 2.09 2.46 1z3iX1 GLU 595 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.96 1z3iX1 GLU 595 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 1z3iX1 GLU 595 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1z3iX1 GLN 596 H 0.06 0.41 -0.23 -0.55 8.47 8.16 1z3iX1 GLN 596 HA 0.06 -0.05 0.40 -0.75 4.36 4.02 1z3iX1 GLN 596 HB2 0.07 -0.06 0.12 -0.04 2.15 2.23 1z3iX1 GLN 596 HB3 0.06 0.05 0.12 -0.04 2.02 2.22 1z3iX1 GLN 596 HG2 0.05 0.33 -0.29 -0.04 2.40 2.46 1z3iX1 GLN 596 HG3 0.05 -0.09 0.07 -0.04 2.39 2.38 1z3iX1 GLN 596 HE21 0.10 -0.10 -0.08 -0.04 6.97 6.85 1z3iX1 GLN 596 HE22 0.08 0.06 -0.08 -0.04 7.69 7.71 1z3iX1 ALA 597 H 0.05 0.25 -0.29 -0.55 8.40 7.86 1z3iX1 ALA 597 HA 0.05 0.27 0.40 -0.75 4.34 4.31 1z3iX1 ALA 597 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1z3iX1 MET 598 H 0.06 0.47 -0.21 -0.55 8.47 8.25 1z3iX1 MET 598 HA 0.07 -0.00 0.37 -0.75 4.52 4.21 1z3iX1 MET 598 HB2 0.07 0.13 0.06 -0.04 2.15 2.36 1z3iX1 MET 598 HB3 0.07 -0.05 -0.03 -0.04 2.03 1.98 1z3iX1 MET 598 HG2 0.07 -0.04 -0.03 -0.04 2.63 2.59 1z3iX1 MET 598 HG3 0.07 -0.03 -0.01 -0.04 2.56 2.55 1z3iX1 MET 598 HE3 0.09 0.00 -0.11 -0.04 2.10 2.04 1z3iX1 ALA 599 H 0.07 0.33 -0.69 -0.55 8.40 7.56 1z3iX1 ALA 599 HA 0.14 0.04 0.40 -0.75 4.34 4.17 1z3iX1 ALA 599 HB3 0.09 0.02 0.02 -0.04 1.41 1.50 1z3iX1 ARG 600 H 0.07 0.28 -0.62 -0.55 8.46 7.64 1z3iX1 ARG 600 HA 0.03 0.24 0.58 -0.75 4.34 4.43 1z3iX1 ARG 600 HB2 0.02 0.03 -0.08 -0.04 1.90 1.82 1z3iX1 ARG 600 HB3 -0.03 -0.09 -0.07 -0.04 1.80 1.57 1z3iX1 ARG 600 HG2 0.04 0.31 -0.08 -0.04 1.67 1.90 1z3iX1 ARG 600 HG3 0.01 -0.14 -0.11 -0.04 1.67 1.39 1z3iX1 ARG 600 HD2 0.00 -0.21 -0.34 -0.04 3.22 2.63 1z3iX1 ARG 600 HD3 -0.00 0.29 -0.14 -0.04 3.22 3.32 1z3iX1 VAL 601 H 0.12 -0.02 -0.21 -0.55 8.24 7.58 1z3iX1 VAL 601 HA 0.08 0.22 0.49 -0.75 4.13 4.17 1z3iX1 VAL 601 HB 0.10 -0.10 -0.14 -0.04 2.12 1.94 1z3iX1 VAL 601 HG13 0.13 0.01 -0.38 -0.04 0.97 0.69 1z3iX1 VAL 601 HG23 0.09 0.09 -0.34 -0.04 0.95 0.75 1z3iX1 TRP 602 H 0.27 -0.02 -0.07 -0.55 7.97 7.61 1z3iX1 TRP 602 HA -0.01 0.23 0.59 -0.75 4.62 4.68 1z3iX1 TRP 602 HB2 -0.03 -0.04 0.04 -0.04 3.23 3.16 1z3iX1 TRP 602 HB3 -0.02 -0.05 0.15 -0.04 3.23 3.28 1z3iX1 TRP 602 HD1 -0.05 0.10 -0.09 -0.04 7.22 7.15 1z3iX1 TRP 602 HE1 -0.03 0.82 -0.18 -0.04 10.20 10.76 1z3iX1 TRP 602 HE3 -0.04 -0.01 0.01 -0.04 7.59 7.51 1z3iX1 TRP 602 HZ2 0.03 0.08 -0.12 -0.04 7.44 7.39 1z3iX1 TRP 602 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.00 1z3iX1 TRP 602 HH2 -0.07 -0.05 -0.01 -0.04 7.19 7.02 1z3iX1 ARG 603 H 0.02 0.52 -0.10 -0.55 8.46 8.34 1z3iX1 ARG 603 HA -0.17 0.16 0.78 -0.75 4.34 4.35 1z3iX1 ARG 603 HB2 0.02 0.09 -0.23 -0.04 1.90 1.74 1z3iX1 ARG 603 HB3 0.01 -0.09 0.01 -0.04 1.80 1.68 1z3iX1 ARG 603 HG2 0.04 0.13 -0.75 -0.04 1.67 1.06 1z3iX1 ARG 603 HG3 0.06 -0.10 -0.93 -0.04 1.67 0.65 1z3iX1 ARG 603 HD2 0.04 0.05 -0.13 -0.04 3.22 3.14 1z3iX1 ARG 603 HD3 0.03 -0.02 -0.19 -0.04 3.22 3.00 1z3iX1 ASP 604 H 0.02 0.07 0.08 -0.55 8.40 8.03 1z3iX1 ASP 604 HA 0.08 0.04 0.33 -0.75 4.63 4.32 1z3iX1 ASP 604 HB2 0.09 -0.07 0.14 -0.04 2.71 2.83 1z3iX1 ASP 604 HB3 0.08 0.02 0.09 -0.04 2.70 2.85 1z3iX1 GLY 605 H 0.04 0.17 0.21 -0.55 8.43 8.30 1z3iX1 GLY 605 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 1z3iX1 GLY 605 HA3 0.03 0.13 0.72 -0.51 4.01 4.38 1z3iX1 GLN 606 H 0.01 0.51 0.04 -0.55 8.47 8.48 1z3iX1 GLN 606 HA 0.04 0.11 0.66 -0.75 4.36 4.42 1z3iX1 GLN 606 HB2 0.05 0.06 0.27 -0.04 2.15 2.49 1z3iX1 GLN 606 HB3 0.01 -0.08 0.18 -0.04 2.02 2.09 1z3iX1 GLN 606 HG2 0.19 -0.08 0.03 -0.04 2.40 2.50 1z3iX1 GLN 606 HG3 0.10 -0.05 -0.18 -0.04 2.39 2.22 1z3iX1 GLN 606 HE21 0.09 0.44 0.15 -0.04 6.97 7.61 1z3iX1 GLN 606 HE22 0.12 0.42 0.18 -0.04 7.69 8.37 1z3iX1 LYS 607 H 0.04 0.17 0.24 -0.55 8.42 8.32 1z3iX1 LYS 607 HA 0.04 0.20 0.90 -0.75 4.32 4.71 1z3iX1 LYS 607 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 1z3iX1 LYS 607 HB3 0.03 -0.06 0.13 -0.04 1.79 1.84 1z3iX1 LYS 607 HG2 0.03 0.02 -0.16 -0.04 1.46 1.30 1z3iX1 LYS 607 HG3 0.02 0.20 -0.06 -0.04 1.46 1.58 1z3iX1 LYS 607 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 1z3iX1 LYS 607 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1z3iX1 LYS 607 HE2 0.01 0.07 0.04 -0.04 2.99 3.07 1z3iX1 LYS 607 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1z3iX1 LYS 608 H 0.07 0.12 0.07 -0.55 8.42 8.12 1z3iX1 LYS 608 HA 0.05 0.17 0.94 -0.75 4.32 4.72 1z3iX1 LYS 608 HB2 0.08 0.06 -0.01 -0.04 1.87 1.96 1z3iX1 LYS 608 HB3 0.08 -0.00 0.11 -0.04 1.79 1.94 1z3iX1 LYS 608 HG2 0.05 0.02 -0.12 -0.04 1.46 1.36 1z3iX1 LYS 608 HG3 0.05 0.01 -0.02 -0.04 1.46 1.45 1z3iX1 LYS 608 HD2 0.08 -0.00 0.02 -0.04 1.69 1.75 1z3iX1 LYS 608 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1z3iX1 LYS 608 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1z3iX1 LYS 608 HE3 0.04 0.10 0.06 -0.04 2.99 3.15 1z3iX1 THR 609 H 0.03 0.07 0.17 -0.55 8.28 8.00 1z3iX1 THR 609 HA -0.07 0.15 0.61 -0.75 4.39 4.33 1z3iX1 THR 609 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 1z3iX1 THR 609 HG23 -0.52 0.01 -0.13 -0.04 1.22 0.54 1z3iX1 CYS 610 H -0.21 0.50 0.38 -0.55 8.50 8.62 1z3iX1 CYS 610 HA -0.03 0.49 0.90 -0.75 4.58 5.19 1z3iX1 CYS 610 HB2 -0.23 -0.11 0.15 -0.04 2.97 2.74 1z3iX1 CYS 610 HB3 -0.08 -0.11 -0.05 -0.04 2.97 2.68 1z3iX1 TYR 611 H 0.09 0.50 0.40 -0.55 8.29 8.73 1z3iX1 TYR 611 HA -0.24 0.30 1.11 -0.75 4.56 4.97 1z3iX1 TYR 611 HB2 -0.04 -0.07 0.16 -0.04 3.06 3.08 1z3iX1 TYR 611 HB3 -0.48 -0.01 0.01 -0.04 2.98 2.45 1z3iX1 TYR 611 HD2 -0.07 0.04 -0.07 -0.04 7.15 7.00 1z3iX1 TYR 611 HE2 -0.03 0.11 -0.01 -0.04 6.85 6.88 1z3iX1 ILE 612 H -0.20 0.57 0.35 -0.55 8.25 8.42 1z3iX1 ILE 612 HA 0.01 0.24 1.15 -0.75 4.18 4.83 1z3iX1 ILE 612 HB -0.07 -0.04 0.14 -0.04 1.89 1.87 1z3iX1 ILE 612 HG12 0.02 0.02 0.01 -0.04 1.49 1.49 1z3iX1 ILE 612 HG13 0.05 0.04 0.10 -0.04 1.21 1.35 1z3iX1 ILE 612 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.80 1z3iX1 ILE 612 HD13 -0.05 -0.03 -0.26 -0.04 0.88 0.50 1z3iX1 TYR 613 H 0.20 0.68 0.47 -0.55 8.29 9.09 1z3iX1 TYR 613 HA 0.10 0.34 1.07 -0.75 4.56 5.31 1z3iX1 TYR 613 HB2 0.06 -0.11 0.19 -0.04 3.06 3.15 1z3iX1 TYR 613 HB3 0.05 -0.00 -0.01 -0.04 2.98 2.98 1z3iX1 TYR 613 HD2 0.05 0.06 -0.12 -0.04 7.15 7.10 1z3iX1 TYR 613 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 1z3iX1 ARG 614 H 0.16 0.69 0.40 -0.55 8.46 9.16 1z3iX1 ARG 614 HA 0.08 0.30 1.10 -0.75 4.34 5.07 1z3iX1 ARG 614 HB2 0.06 -0.08 0.18 -0.04 1.90 2.01 1z3iX1 ARG 614 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1z3iX1 ARG 614 HG2 0.06 0.02 -0.04 -0.04 1.67 1.67 1z3iX1 ARG 614 HG3 0.10 -0.03 -0.31 -0.04 1.67 1.39 1z3iX1 ARG 614 HD2 0.07 0.02 -0.12 -0.04 3.22 3.15 1z3iX1 ARG 614 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1z3iX1 LEU 615 H -0.01 0.50 0.18 -0.55 8.37 8.50 1z3iX1 LEU 615 HA -0.04 0.22 0.92 -0.75 4.35 4.69 1z3iX1 LEU 615 HB2 -0.31 0.18 0.23 -0.04 1.64 1.69 1z3iX1 LEU 615 HB3 -0.21 -0.06 0.11 -0.04 1.64 1.44 1z3iX1 LEU 615 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 1z3iX1 LEU 615 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1z3iX1 LEU 615 HD23 -0.00 0.00 -0.18 -0.04 0.89 0.66 1z3iX1 LEU 616 H -0.07 0.68 0.44 -0.55 8.37 8.87 1z3iX1 LEU 616 HA -0.12 0.10 0.73 -0.75 4.35 4.31 1z3iX1 LEU 616 HB2 -0.04 -0.01 -0.07 -0.04 1.64 1.47 1z3iX1 LEU 616 HB3 -0.09 -0.12 -0.09 -0.04 1.64 1.30 1z3iX1 LEU 616 HG -0.06 0.06 -0.57 -0.04 1.64 1.03 1z3iX1 LEU 616 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1z3iX1 LEU 616 HD23 -0.11 0.04 -0.07 -0.04 0.89 0.72 1z3iX1 SER 617 H -0.10 0.08 0.17 -0.55 8.46 8.06 1z3iX1 SER 617 HA -0.09 0.41 0.95 -0.75 4.49 5.01 1z3iX1 SER 617 HB2 -0.07 -0.17 0.22 -0.04 3.95 3.90 1z3iX1 SER 617 HB3 -0.08 0.09 0.12 -0.04 3.93 4.02 1z3iX1 THR 618 H -0.07 0.58 0.18 -0.55 8.28 8.42 1z3iX1 THR 618 HA -0.07 -0.15 0.28 -0.75 4.39 3.70 1z3iX1 THR 618 HB -0.07 0.05 -0.04 -0.04 4.32 4.23 1z3iX1 THR 618 HG23 -0.05 0.03 -0.30 -0.04 1.22 0.86 1z3iX1 GLY 619 H -0.09 -0.13 0.18 -0.55 8.43 7.85 1z3iX1 GLY 619 HA2 -0.09 -0.09 0.37 -0.51 4.01 3.69 1z3iX1 GLY 619 HA3 -0.10 0.28 0.45 -0.51 4.01 4.13 1z3iX1 THR 620 H -0.10 -0.01 0.05 -0.55 8.28 7.66 1z3iX1 THR 620 HA -0.17 0.30 0.77 -0.75 4.39 4.54 1z3iX1 THR 620 HB -0.11 0.56 -0.09 -0.04 4.32 4.64 1z3iX1 THR 620 HG23 -0.01 -0.15 0.06 -0.04 1.22 1.09 1z3iX1 ILE 621 H 0.16 0.25 0.20 -0.55 8.25 8.32 1z3iX1 ILE 621 HA -0.05 0.22 0.51 -0.75 4.18 4.10 1z3iX1 ILE 621 HB -0.07 -0.05 -0.07 -0.04 1.89 1.65 1z3iX1 ILE 621 HG12 0.02 0.06 0.08 -0.04 1.49 1.62 1z3iX1 ILE 621 HG13 0.22 0.05 0.21 -0.04 1.21 1.65 1z3iX1 ILE 621 HG23 -0.10 0.11 0.12 -0.04 0.93 1.02 1z3iX1 ILE 621 HD13 0.05 -0.04 -0.08 -0.04 0.88 0.77 1z3iX1 GLU 622 H -0.06 0.11 -0.29 -0.55 8.60 7.82 1z3iX1 GLU 622 HA -0.19 0.09 0.39 -0.75 4.29 3.83 1z3iX1 GLU 622 HB2 -0.09 0.02 0.19 -0.04 2.09 2.16 1z3iX1 GLU 622 HB3 -0.12 0.07 0.14 -0.04 1.99 2.05 1z3iX1 GLU 622 HG2 -0.10 0.04 0.09 -0.04 2.34 2.33 1z3iX1 GLU 622 HG3 -0.05 0.00 0.12 -0.04 2.34 2.37 1z3iX1 GLU 623 H -0.10 0.27 -0.13 -0.55 8.60 8.10 1z3iX1 GLU 623 HA -0.13 0.06 0.42 -0.75 4.29 3.89 1z3iX1 GLU 623 HB2 -0.10 0.10 0.15 -0.04 2.09 2.20 1z3iX1 GLU 623 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.78 1z3iX1 GLU 623 HG2 -0.09 0.09 -0.03 -0.04 2.34 2.26 1z3iX1 GLU 623 HG3 -0.08 0.16 -0.06 -0.04 2.34 2.32 1z3iX1 LYS 624 H -0.10 0.32 -0.25 -0.55 8.42 7.83 1z3iX1 LYS 624 HA -0.06 0.02 0.38 -0.75 4.32 3.90 1z3iX1 LYS 624 HB2 -0.08 0.16 0.19 -0.04 1.87 2.11 1z3iX1 LYS 624 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 1z3iX1 LYS 624 HG2 -0.06 0.05 -0.01 -0.04 1.46 1.39 1z3iX1 LYS 624 HG3 -0.05 0.14 -0.04 -0.04 1.46 1.46 1z3iX1 LYS 624 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1z3iX1 LYS 624 HD3 -0.07 -0.16 -0.17 -0.04 1.68 1.24 1z3iX1 LYS 624 HE2 -0.05 -0.06 -0.12 -0.04 2.99 2.71 1z3iX1 LYS 624 HE3 -0.03 0.23 -0.23 -0.04 2.99 2.91 1z3iX1 ILE 625 H -0.24 0.51 -0.15 -0.55 8.25 7.82 1z3iX1 ILE 625 HA -0.52 0.03 0.47 -0.75 4.18 3.41 1z3iX1 ILE 625 HB -0.38 0.11 0.17 -0.04 1.89 1.75 1z3iX1 ILE 625 HG12 -2.18 -0.06 -0.07 -0.04 1.49 -0.86 1z3iX1 ILE 625 HG13 -0.71 0.10 -0.04 -0.04 1.21 0.53 1z3iX1 ILE 625 HG23 -0.60 -0.01 -0.35 -0.04 0.93 -0.07 1z3iX1 ILE 625 HD13 -0.45 -0.02 -0.11 -0.04 0.88 0.27 1z3iX1 LEU 626 H -0.19 0.61 0.03 -0.55 8.37 8.28 1z3iX1 LEU 626 HA -0.12 0.01 0.41 -0.75 4.35 3.89 1z3iX1 LEU 626 HB2 -0.15 0.02 0.11 -0.04 1.64 1.58 1z3iX1 LEU 626 HB3 -0.16 0.07 0.11 -0.04 1.64 1.61 1z3iX1 LEU 626 HG -0.18 -0.00 -0.04 -0.04 1.64 1.38 1z3iX1 LEU 626 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.46 1z3iX1 LEU 626 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.71 1z3iX1 GLN 627 H -0.10 0.31 -0.61 -0.55 8.47 7.52 1z3iX1 GLN 627 HA -0.07 0.02 0.57 -0.75 4.36 4.13 1z3iX1 GLN 627 HB2 -0.06 0.08 0.16 -0.04 2.15 2.30 1z3iX1 GLN 627 HB3 -0.03 -0.00 -0.05 -0.04 2.02 1.89 1z3iX1 GLN 627 HG2 -0.12 0.01 -0.02 -0.04 2.40 2.23 1z3iX1 GLN 627 HG3 -0.15 -0.06 -0.06 -0.04 2.39 2.07 1z3iX1 GLN 627 HE21 -0.14 -0.15 -0.34 -0.04 6.97 6.30 1z3iX1 GLN 627 HE22 -0.18 -0.07 -0.13 -0.04 7.69 7.27 1z3iX1 ARG 628 H 0.03 0.53 -0.00 -0.55 8.46 8.46 1z3iX1 ARG 628 HA 0.10 0.04 0.52 -0.75 4.34 4.24 1z3iX1 ARG 628 HB2 0.29 0.10 0.18 -0.04 1.90 2.43 1z3iX1 ARG 628 HB3 0.33 0.06 0.08 -0.04 1.80 2.23 1z3iX1 ARG 628 HG2 0.10 -0.04 0.10 -0.04 1.67 1.79 1z3iX1 ARG 628 HG3 0.18 -0.00 0.03 -0.04 1.67 1.84 1z3iX1 ARG 628 HD2 0.53 -0.03 -0.02 -0.04 3.22 3.66 1z3iX1 ARG 628 HD3 0.18 0.03 -0.06 -0.04 3.22 3.33 1z3iX1 GLN 629 H 0.02 0.54 -0.13 -0.55 8.47 8.35 1z3iX1 GLN 629 HA 0.06 0.08 0.54 -0.75 4.36 4.29 1z3iX1 GLN 629 HB2 -0.04 0.09 0.15 -0.04 2.15 2.31 1z3iX1 GLN 629 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.89 1z3iX1 GLN 629 HG2 0.03 -0.07 -0.14 -0.04 2.40 2.18 1z3iX1 GLN 629 HG3 -0.02 0.18 -0.03 -0.04 2.39 2.47 1z3iX1 GLN 629 HE21 -0.03 -0.18 -0.03 -0.04 6.97 6.70 1z3iX1 GLN 629 HE22 -0.00 0.09 -0.41 -0.04 7.69 7.33 1z3iX1 ALA 630 H -0.02 0.46 -0.17 -0.55 8.40 8.13 1z3iX1 ALA 630 HA -0.02 -0.02 0.32 -0.75 4.34 3.86 1z3iX1 ALA 630 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1z3iX1 HIS 631 H 0.13 0.44 -0.32 -0.55 8.41 8.12 1z3iX1 HIS 631 HA 0.00 -0.02 0.37 -0.75 4.63 4.23 1z3iX1 HIS 631 HB2 0.01 0.10 0.14 -0.04 3.26 3.47 1z3iX1 HIS 631 HB3 0.01 0.11 0.11 -0.04 3.20 3.39 1z3iX1 HIS 631 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1z3iX1 HIS 631 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 1z3iX1 LYS 632 H 0.09 0.53 -0.18 -0.55 8.42 8.31 1z3iX1 LYS 632 HA 0.02 -0.04 0.42 -0.75 4.32 3.96 1z3iX1 LYS 632 HB2 0.05 0.09 0.31 -0.04 1.87 2.28 1z3iX1 LYS 632 HB3 0.03 0.15 0.10 -0.04 1.79 2.03 1z3iX1 LYS 632 HG2 0.04 -0.11 0.04 -0.04 1.46 1.38 1z3iX1 LYS 632 HG3 0.09 0.09 0.09 -0.04 1.46 1.68 1z3iX1 LYS 632 HD2 0.09 -0.01 0.14 -0.04 1.69 1.87 1z3iX1 LYS 632 HD3 0.06 0.08 0.11 -0.04 1.68 1.88 1z3iX1 LYS 632 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.82 1z3iX1 LYS 632 HE3 0.12 0.01 -0.04 -0.04 2.99 3.03 1z3iX1 LYS 633 H 0.00 0.46 -0.05 -0.55 8.42 8.28 1z3iX1 LYS 633 HA -0.02 0.20 0.36 -0.75 4.32 4.11 1z3iX1 LYS 633 HB2 -0.01 0.04 0.07 -0.04 1.87 1.92 1z3iX1 LYS 633 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.65 1z3iX1 LYS 633 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1z3iX1 LYS 633 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1z3iX1 LYS 633 HD2 -0.00 -0.12 -0.09 -0.04 1.69 1.44 1z3iX1 LYS 633 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1z3iX1 LYS 633 HE2 0.00 0.07 -0.07 -0.04 2.99 2.95 1z3iX1 LYS 633 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84 1z3iX1 ALA 634 H -0.05 0.55 -0.20 -0.55 8.40 8.16 1z3iX1 ALA 634 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 1z3iX1 ALA 634 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.34 1z3iX1 LEU 635 H -0.14 0.47 -0.25 -0.55 8.37 7.91 1z3iX1 LEU 635 HA -0.07 0.04 0.56 -0.75 4.35 4.13 1z3iX1 LEU 635 HB2 -0.11 0.17 0.09 -0.04 1.64 1.75 1z3iX1 LEU 635 HB3 -0.06 -0.12 0.15 -0.04 1.64 1.57 1z3iX1 LEU 635 HG -0.24 -0.01 -0.01 -0.04 1.64 1.33 1z3iX1 LEU 635 HD13 -0.19 0.00 0.00 -0.04 0.93 0.70 1z3iX1 LEU 635 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.78 1z3iX1 SER 636 H -0.04 0.50 -0.94 -0.55 8.46 7.43 1z3iX1 SER 636 HA -0.02 0.16 0.35 -0.75 4.49 4.22 1z3iX1 SER 637 H -0.01 0.11 0.29 -0.55 8.46 8.30 1z3iX1 SER 637 HA -0.02 0.13 0.45 -0.75 4.49 4.30 1z3iX1 CYS 638 H 0.05 -0.01 0.07 -0.55 8.50 8.07 1z3iX1 CYS 638 HA 0.03 -0.05 0.34 -0.75 4.58 4.14 1z3iX1 CYS 638 HB2 0.00 0.47 -0.15 -0.04 2.97 3.26 1z3iX1 CYS 638 HB3 0.01 -0.10 0.12 -0.04 2.97 2.96 1z3iX1 VAL 639 H 0.13 0.08 0.03 -0.55 8.24 7.94 1z3iX1 VAL 639 HA 0.08 0.15 0.88 -0.75 4.13 4.48 1z3iX1 VAL 640 H 0.09 0.24 0.04 -0.55 8.24 8.06 1z3iX1 VAL 640 HA 0.03 0.01 0.61 -0.75 4.13 4.03 1z3iX1 ASP 641 H 0.04 0.13 0.11 -0.55 8.40 8.14 1z3iX1 ASP 641 HA 0.08 0.09 0.74 -0.75 4.63 4.78 1z3iX1 GLU 642 H 0.02 0.05 0.09 -0.55 8.60 8.21 1z3iX1 GLU 642 HA -0.01 -0.03 0.63 -0.75 4.29 4.12 1z3iX1 GLU 643 H -0.11 -0.26 0.05 -0.55 8.60 7.74 1z3iX1 GLU 643 HA -0.07 0.18 0.35 -0.75 4.29 3.99 1z3iX1 GLN 644 H -0.47 0.15 0.11 -0.55 8.47 7.72 1z3iX1 GLN 644 HA -0.21 0.21 0.60 -0.75 4.36 4.21 1z3iX1 ASP 645 H -0.08 -0.31 -0.16 -0.55 8.40 7.31 1z3iX1 ASP 645 HA -0.01 0.19 0.56 -0.75 4.63 4.62 1z3iX1 VAL 646 H -0.04 0.03 0.03 -0.55 8.24 7.72 1z3iX1 VAL 646 HA -0.07 0.12 0.45 -0.75 4.13 3.88 1z3iX1 GLU 647 H -0.07 0.39 0.25 -0.55 8.60 8.63 1z3iX1 GLU 647 HA -0.12 0.15 0.57 -0.75 4.29 4.14 1z3iX1 ARG 648 H -0.31 0.17 -0.51 -0.55 8.46 7.25 1z3iX1 ARG 648 HA -0.03 0.20 0.70 -0.75 4.34 4.46 1z3iX1 HIS 649 H -0.55 0.13 -0.35 -0.55 8.41 7.10 1z3iX1 HIS 649 HA -0.10 0.22 0.78 -0.75 4.63 4.77 1z3iX1 HIS 649 HB2 -0.26 0.05 0.16 -0.04 3.26 3.18 1z3iX1 HIS 649 HB3 -0.13 -0.01 -0.02 -0.04 3.20 3.00 1z3iX1 HIS 649 HD2 -1.07 0.02 -0.20 -0.04 6.97 5.68 1z3iX1 HIS 649 HE1 -0.11 -0.13 -0.13 -0.04 7.75 7.33 1z3iX1 PHE 650 H 0.12 0.10 -0.42 -0.55 8.34 7.59 1z3iX1 PHE 650 HA 0.04 0.24 0.87 -0.75 4.62 5.02 1z3iX1 PHE 650 HB2 0.02 0.04 0.04 -0.04 3.15 3.20 1z3iX1 PHE 650 HB3 0.03 -0.02 -0.14 -0.04 3.06 2.88 1z3iX1 PHE 650 HD2 -0.01 -0.03 -0.14 -0.04 7.28 7.07 1z3iX1 PHE 650 HE2 -0.02 0.07 -0.06 -0.04 7.38 7.32 1z3iX1 PHE 650 HZ -0.27 -0.04 -0.08 -0.04 7.32 6.88 1z3iX1 SER 651 H 0.18 0.15 0.06 -0.55 8.46 8.31 1z3iX1 SER 651 HA 0.07 0.09 0.35 -0.75 4.49 4.24 1z3iX1 SER 651 HB2 0.07 0.26 0.46 -0.04 3.95 4.69 1z3iX1 SER 651 HB3 0.05 -0.13 0.19 -0.04 3.93 3.99 1z3iX1 LEU 652 H 0.04 0.18 0.15 -0.55 8.37 8.20 1z3iX1 LEU 652 HA 0.04 0.11 0.33 -0.75 4.35 4.08 1z3iX1 LEU 652 HB2 0.02 0.08 0.03 -0.04 1.64 1.73 1z3iX1 LEU 652 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 1z3iX1 LEU 652 HG 0.03 -0.16 0.12 -0.04 1.64 1.59 1z3iX1 LEU 652 HD13 0.02 0.03 0.02 -0.04 0.93 0.95 1z3iX1 LEU 652 HD23 0.02 0.00 0.10 -0.04 0.89 0.98 1z3iX1 GLY 653 H 0.04 0.10 -0.08 -0.55 8.43 7.95 1z3iX1 GLY 653 HA2 0.04 0.12 0.41 -0.51 4.01 4.06 1z3iX1 GLY 653 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 1z3iX1 GLU 654 H 0.07 0.14 -0.20 -0.55 8.60 8.06 1z3iX1 GLU 654 HA 0.06 0.07 0.38 -0.75 4.29 4.05 1z3iX1 GLU 654 HB2 0.18 0.13 -0.17 -0.04 2.09 2.19 1z3iX1 GLU 654 HB3 0.21 -0.00 -0.00 -0.04 1.99 2.16 1z3iX1 GLU 654 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 1z3iX1 GLU 654 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1z3iX1 LEU 655 H 0.09 0.57 -0.27 -0.55 8.37 8.22 1z3iX1 LEU 655 HA -0.11 0.04 0.52 -0.75 4.35 4.04 1z3iX1 LEU 655 HB2 0.08 0.17 0.04 -0.04 1.64 1.88 1z3iX1 LEU 655 HB3 0.13 0.01 -0.09 -0.04 1.64 1.65 1z3iX1 LEU 655 HG 0.07 -0.11 -0.01 -0.04 1.64 1.54 1z3iX1 LEU 655 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 1z3iX1 LEU 655 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1z3iX1 ARG 656 H 0.07 0.36 -0.16 -0.55 8.46 8.17 1z3iX1 ARG 656 HA 0.11 0.01 0.33 -0.75 4.34 4.03 1z3iX1 ARG 656 HB2 0.05 0.08 0.16 -0.04 1.90 2.15 1z3iX1 ARG 656 HB3 0.04 0.16 0.16 -0.04 1.80 2.12 1z3iX1 ARG 656 HG2 0.04 0.00 -0.21 -0.04 1.67 1.47 1z3iX1 ARG 656 HG3 0.04 -0.02 0.00 -0.04 1.67 1.65 1z3iX1 ARG 656 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1z3iX1 ARG 656 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1z3iX1 GLU 657 H 0.03 0.38 -0.36 -0.55 8.60 8.11 1z3iX1 GLU 657 HA 0.02 -0.00 0.30 -0.75 4.29 3.85 1z3iX1 GLU 657 HB2 0.02 0.14 0.09 -0.04 2.09 2.29 1z3iX1 GLU 657 HB3 -0.00 -0.05 -0.09 -0.04 1.99 1.80 1z3iX1 GLU 657 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.23 1z3iX1 GLU 657 HG3 0.02 0.11 0.00 -0.04 2.34 2.43 1z3iX1 LEU 658 H -0.06 0.35 -0.27 -0.55 8.37 7.83 1z3iX1 LEU 658 HA -0.13 -0.06 0.39 -0.75 4.35 3.79 1z3iX1 LEU 658 HB2 -0.29 0.12 0.19 -0.04 1.64 1.62 1z3iX1 LEU 658 HB3 -0.63 0.07 0.07 -0.04 1.64 1.12 1z3iX1 LEU 658 HG -0.12 -0.06 0.06 -0.04 1.64 1.47 1z3iX1 LEU 658 HD13 -0.63 -0.01 -0.03 -0.04 0.93 0.22 1z3iX1 LEU 658 HD23 -0.60 -0.02 -0.07 -0.04 0.89 0.16 1z3iX1 PHE 659 H 0.06 0.45 -0.39 -0.55 8.34 7.90 1z3iX1 PHE 659 HA 0.08 0.10 0.82 -0.75 4.62 4.86 1z3iX1 PHE 659 HB2 0.01 0.05 0.08 -0.04 3.15 3.24 1z3iX1 PHE 659 HB3 0.04 -0.05 0.16 -0.04 3.06 3.16 1z3iX1 PHE 659 HD2 0.00 0.08 -0.11 -0.04 7.28 7.20 1z3iX1 PHE 659 HE2 -0.02 -0.04 -0.16 -0.04 7.38 7.12 1z3iX1 PHE 659 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 1z3iX1 SER 660 H 0.07 0.32 -0.38 -0.55 8.46 7.92 1z3iX1 SER 660 HA 0.11 0.15 0.86 -0.75 4.49 4.85 1z3iX1 SER 660 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.83 1z3iX1 SER 660 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.82 1z3iX1 LEU 661 H 0.04 0.20 0.13 -0.55 8.37 8.19 1z3iX1 LEU 661 HA -0.16 0.40 0.75 -0.75 4.35 4.59 1z3iX1 LEU 661 HB2 -0.10 0.02 -0.03 -0.04 1.64 1.49 1z3iX1 LEU 661 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.64 1z3iX1 LEU 661 HG -0.19 -0.04 -0.31 -0.04 1.64 1.07 1z3iX1 LEU 661 HD13 -0.83 0.08 0.07 -0.04 0.93 0.21 1z3iX1 LEU 661 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 1z3iX1 ASN 662 H -0.11 0.55 0.19 -0.55 8.53 8.61 1z3iX1 ASN 662 HA -0.05 0.14 0.98 -0.75 4.76 5.08 1z3iX1 ASN 662 HB2 -0.05 0.06 0.06 -0.04 2.88 2.90 1z3iX1 ASN 662 HB3 -0.07 -0.10 0.17 -0.04 2.79 2.75 1z3iX1 ASN 662 HD21 -0.03 0.05 -0.00 -0.04 7.03 7.01 1z3iX1 ASN 662 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.70 1z3iX1 GLU 663 H -0.04 0.19 0.11 -0.55 8.60 8.31 1z3iX1 GLU 663 HA -0.07 0.20 0.65 -0.75 4.29 4.32 1z3iX1 GLU 663 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 1z3iX1 GLU 663 HB3 -0.04 0.05 0.08 -0.04 1.99 2.04 1z3iX1 GLU 663 HG2 -0.07 0.01 -0.14 -0.04 2.34 2.10 1z3iX1 GLU 663 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.23 1z3iX1 LYS 664 H -0.03 -0.07 -0.04 -0.55 8.42 7.72 1z3iX1 LYS 664 HA -0.01 0.22 0.56 -0.75 4.32 4.33 1z3iX1 LYS 664 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 1z3iX1 LYS 664 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.77 1z3iX1 LYS 664 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.29 1z3iX1 LYS 664 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1z3iX1 LYS 664 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1z3iX1 LYS 664 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1z3iX1 LYS 664 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1z3iX1 LYS 664 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1z3iX1 THR 665 H -0.04 -0.04 -0.22 -0.55 8.28 7.43 1z3iX1 THR 665 HA -0.02 0.09 0.13 -0.75 4.39 3.83 1z3iX1 THR 665 HB -0.06 -0.08 -0.38 -0.04 4.32 3.75 1z3iX1 THR 665 HG23 -0.06 -0.07 -0.22 -0.04 1.22 0.83 1z3iX1 LEU 666 H -0.02 0.07 0.12 -0.55 8.37 7.99 1z3iX1 LEU 666 HA 0.04 0.26 0.77 -0.75 4.35 4.66 1z3iX1 LEU 666 HB2 0.04 -0.13 0.06 -0.04 1.64 1.58 1z3iX1 LEU 666 HB3 0.22 0.34 0.09 -0.04 1.64 2.25 1z3iX1 LEU 666 HG 0.05 -0.10 0.04 -0.04 1.64 1.58 1z3iX1 LEU 666 HD13 0.11 0.01 0.03 -0.04 0.93 1.05 1z3iX1 LEU 666 HD23 0.09 0.07 0.03 -0.04 0.89 1.03 1z3iX1 SER 667 H -0.15 0.10 -0.06 -0.55 8.46 7.81 1z3iX1 SER 667 HA -0.11 0.04 0.31 -0.75 4.49 3.97 1z3iX1 SER 667 HB2 -0.27 0.27 0.06 -0.04 3.95 3.97 1z3iX1 SER 667 HB3 -0.96 0.05 -0.08 -0.04 3.93 2.90 1z3iX1 ASP 668 H -0.10 0.11 0.08 -0.55 8.40 7.95 1z3iX1 ASP 668 HA -0.11 0.12 0.50 -0.75 4.63 4.39 1z3iX1 ASP 668 HB2 -0.09 0.00 0.13 -0.04 2.71 2.71 1z3iX1 ASP 668 HB3 -0.11 -0.06 0.09 -0.04 2.70 2.58 1z3iX1 THR 669 H -0.15 0.05 -0.17 -0.55 8.28 7.46 1z3iX1 THR 669 HA -0.33 0.14 0.30 -0.75 4.39 3.74 1z3iX1 THR 669 HB -0.11 -0.03 -0.03 -0.04 4.32 4.10 1z3iX1 THR 669 HG23 -0.60 0.04 -0.15 -0.04 1.22 0.46 1z3iX1 HIS 670 H -0.17 0.04 -0.38 -0.55 8.41 7.35 1z3iX1 HIS 670 HA -0.48 0.11 0.31 -0.75 4.63 3.81 1z3iX1 HIS 670 HB2 -0.77 -0.01 -0.02 -0.04 3.26 2.42 1z3iX1 HIS 670 HB3 -0.57 0.06 0.03 -0.04 3.20 2.68 1z3iX1 HIS 670 HD2 -0.53 0.08 -0.06 -0.04 6.97 6.41 1z3iX1 HIS 670 HE1 0.12 0.03 -0.09 -0.04 7.75 7.77 1z3iX1 ASP 671 H -0.15 0.36 -0.09 -0.55 8.40 7.98 1z3iX1 ASP 671 HA -0.05 0.03 0.39 -0.75 4.63 4.24 1z3iX1 ASP 671 HB2 -0.10 0.07 0.17 -0.04 2.71 2.80 1z3iX1 ASP 671 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.63 1z3iX1 ARG 672 H -0.22 0.48 -0.24 -0.55 8.46 7.93 1z3iX1 ARG 672 HA -0.07 0.03 0.30 -0.75 4.34 3.84 1z3iX1 ARG 672 HB2 -0.13 -0.05 0.05 -0.04 1.90 1.73 1z3iX1 ARG 672 HB3 -0.27 0.13 0.07 -0.04 1.80 1.69 1z3iX1 ARG 672 HG2 -0.05 0.03 -0.10 -0.04 1.67 1.51 1z3iX1 ARG 672 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.60 1z3iX1 ARG 672 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.97 1z3iX1 ARG 672 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1z3iX1 PHE 673 H -0.36 0.25 -0.43 -0.55 8.34 7.25 1z3iX1 PHE 673 HA -0.06 0.03 0.46 -0.75 4.62 4.29 1z3iX1 PHE 673 HB2 -0.30 0.09 0.13 -0.04 3.15 3.03 1z3iX1 PHE 673 HB3 -0.08 -0.05 -0.06 -0.04 3.06 2.83 1z3iX1 PHE 673 HD2 -0.16 0.02 -0.03 -0.04 7.28 7.07 1z3iX1 PHE 673 HE2 0.10 0.02 -0.20 -0.04 7.38 7.25 1z3iX1 PHE 673 HZ -0.20 -0.13 -0.18 -0.04 7.32 6.76 1z3iX1 ARG 674 H -0.03 0.42 -0.19 -0.55 8.46 8.11 1z3iX1 ARG 674 HA -0.00 -0.01 0.32 -0.75 4.34 3.90 1z3iX1 ARG 674 HB2 0.03 0.16 0.26 -0.04 1.90 2.31 1z3iX1 ARG 674 HB3 0.02 -0.06 0.18 -0.04 1.80 1.89 1z3iX1 ARG 674 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1z3iX1 ARG 674 HG3 0.01 0.10 -0.28 -0.04 1.67 1.46 1z3iX1 ARG 674 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1z3iX1 ARG 674 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1z3iX1 CYS 675 H -0.08 0.07 -0.05 -0.55 8.50 7.89 1z3iX1 CYS 675 HA 0.06 0.06 0.29 -0.75 4.58 4.24 1z3iX1 CYS 675 HB2 -0.15 0.05 0.10 -0.04 2.97 2.94 1z3iX1 CYS 675 HB3 0.07 -0.01 0.11 -0.04 2.97 3.09 1z3iX1 ARG 676 H 0.05 0.17 0.17 -0.55 8.46 8.30 1z3iX1 ARG 676 HA 0.05 0.25 0.92 -0.75 4.34 4.81 1z3iX1 ARG 676 HB2 0.03 0.00 0.08 -0.04 1.90 1.96 1z3iX1 ARG 676 HB3 0.03 -0.00 0.17 -0.04 1.80 1.96 1z3iX1 ARG 676 HG2 0.03 0.17 0.01 -0.04 1.67 1.83 1z3iX1 ARG 676 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 1z3iX1 ARG 676 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1z3iX1 ARG 676 HD3 0.02 0.00 0.03 -0.04 3.22 3.22 1z3iX1 ARG 677 H 0.12 -0.04 -0.21 -0.55 8.46 7.78 1z3iX1 ARG 677 HA 0.05 0.23 0.85 -0.75 4.34 4.71 1z3iX1 ARG 677 HB2 0.09 -0.04 0.03 -0.04 1.90 1.95 1z3iX1 ARG 677 HB3 0.02 0.24 0.11 -0.04 1.80 2.13 1z3iX1 ARG 677 HG2 0.01 0.03 -0.13 -0.04 1.67 1.53 1z3iX1 ARG 677 HG3 0.02 -0.15 -0.08 -0.04 1.67 1.43 1z3iX1 ARG 677 HD2 -0.06 0.24 -0.31 -0.04 3.22 3.05 1z3iX1 ARG 677 HD3 -0.04 -0.05 -0.07 -0.04 3.22 3.01 1z3iX1 CYS 678 H 0.19 0.06 -0.10 -0.55 8.50 8.10 1z3iX1 CYS 678 HA 0.12 0.19 1.10 -0.75 4.58 5.24 1z3iX1 CYS 678 HB2 0.34 -0.04 -0.03 -0.04 2.97 3.20 1z3iX1 CYS 678 HB3 0.19 -0.00 -0.26 -0.04 2.97 2.86 1z3iX1 VAL 679 H 0.08 0.73 0.23 -0.55 8.24 8.72 1z3iX1 VAL 679 HA 0.07 0.12 0.86 -0.75 4.13 4.42 1z3iX1 VAL 679 HB 0.04 0.02 0.08 -0.04 2.12 2.23 1z3iX1 VAL 679 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1z3iX1 VAL 679 HG23 0.05 0.01 -0.25 -0.04 0.95 0.72 1z3iX1 ASN 680 H 0.06 0.18 0.07 -0.55 8.53 8.30 1z3iX1 ASN 680 HA 0.05 0.02 0.32 -0.75 4.76 4.39 1z3iX1 ASN 680 HB2 0.03 0.11 -0.00 -0.04 2.88 2.98 1z3iX1 ASN 680 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 1z3iX1 ASN 680 HD21 0.02 0.01 -0.03 -0.04 7.03 7.00 1z3iX1 ASN 680 HD22 0.02 0.04 -0.07 -0.04 7.74 7.69 1z3iX1 GLY 681 H 0.08 0.06 -0.26 -0.55 8.43 7.77 1z3iX1 GLY 681 HA2 0.07 -0.04 0.22 -0.51 4.01 3.75 1z3iX1 GLY 681 HA3 0.04 0.15 0.39 -0.51 4.01 4.08 1z3iX1 ARG 682 H 0.04 0.50 -0.61 -0.55 8.46 7.83 1z3iX1 ARG 682 HA 0.01 0.13 0.99 -0.75 4.34 4.71 1z3iX1 ARG 682 HB2 0.02 0.12 0.07 -0.04 1.90 2.06 1z3iX1 ARG 682 HB3 0.01 0.06 -0.07 -0.04 1.80 1.76 1z3iX1 ARG 682 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1z3iX1 ARG 682 HG3 -0.01 -0.00 -0.16 -0.04 1.67 1.45 1z3iX1 ARG 682 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1z3iX1 ARG 682 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1z3iX1 GLN 683 H 0.03 0.20 0.11 -0.55 8.47 8.26 1z3iX1 GLN 683 HA 0.09 -0.01 0.73 -0.75 4.36 4.42 1z3iX1 GLN 683 HB2 0.08 0.15 0.14 -0.04 2.15 2.48 1z3iX1 GLN 683 HB3 0.05 -0.00 0.17 -0.04 2.02 2.20 1z3iX1 GLN 683 HG2 0.01 0.16 -0.29 -0.04 2.40 2.24 1z3iX1 GLN 683 HG3 0.05 -0.12 -0.04 -0.04 2.39 2.24 1z3iX1 GLN 683 HE21 -0.14 -0.04 0.08 -0.04 6.97 6.83 1z3iX1 GLN 683 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 1z3iX1 VAL 684 H 0.06 0.49 0.46 -0.55 8.24 8.71 1z3iX1 VAL 684 HA 0.02 0.03 0.41 -0.75 4.13 3.84 1z3iX1 VAL 684 HB 0.04 0.11 0.06 -0.04 2.12 2.29 1z3iX1 VAL 684 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1z3iX1 VAL 684 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1z3iX1 ARG 685 H 0.02 0.38 0.23 -0.55 8.46 8.54 1z3iX1 ARG 685 HA -0.00 0.20 0.91 -0.75 4.34 4.70 1z3iX1 ARG 685 HB2 0.00 -0.09 0.15 -0.04 1.90 1.93 1z3iX1 ARG 685 HB3 -0.02 0.13 0.01 -0.04 1.80 1.89 1z3iX1 ARG 685 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 1z3iX1 ARG 685 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 1z3iX1 ARG 685 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 1z3iX1 ARG 685 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1z3iX1 PRO 686 HA -0.14 0.09 0.54 -0.51 4.44 4.42 1z3iX1 PRO 686 HB2 -0.07 0.18 0.02 -0.04 2.28 2.37 1z3iX1 PRO 686 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 1z3iX1 PRO 686 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.96 1z3iX1 PRO 686 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.02 1z3iX1 PRO 686 HD2 -0.02 0.03 0.21 -0.04 3.68 3.87 1z3iX1 PRO 686 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88 1z3iX1 PRO 687 HA -0.14 0.07 0.55 -0.51 4.44 4.41 1z3iX1 PRO 687 HB2 -0.19 0.07 -0.05 -0.04 2.28 2.07 1z3iX1 PRO 687 HB3 -0.16 0.03 0.01 -0.04 2.02 1.85 1z3iX1 PRO 687 HG2 -0.75 -0.03 -0.23 -0.04 2.03 0.98 1z3iX1 PRO 687 HG3 -0.46 0.16 -0.36 -0.04 2.03 1.32 1z3iX1 PRO 687 HD2 -0.57 0.08 0.11 -0.04 3.68 3.26 1z3iX1 PRO 687 HD3 -0.65 0.05 0.16 -0.04 3.65 3.17 1z3iX1 PRO 688 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1z3iX1 PRO 688 HB2 -0.03 -0.09 -0.05 -0.04 2.28 2.08 1z3iX1 PRO 688 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1z3iX1 PRO 688 HG2 -0.03 0.00 0.09 -0.04 2.03 2.06 1z3iX1 PRO 688 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1z3iX1 PRO 688 HD2 -0.07 0.13 0.26 -0.04 3.68 3.96 1z3iX1 PRO 688 HD3 -0.05 0.14 0.16 -0.04 3.65 3.86 1z3iX1 ASP 689 H -0.02 0.09 0.16 -0.55 8.40 8.08 1z3iX1 ASP 689 HA -0.02 0.15 0.25 -0.75 4.63 4.26 1z3iX1 ASP 689 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.73 1z3iX1 ASP 689 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1z3iX1 ASP 690 H -0.02 -0.01 -0.31 -0.55 8.40 7.51 1z3iX1 ASP 690 HA -0.01 0.22 0.55 -0.75 4.63 4.63 1z3iX1 ASP 690 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1z3iX1 ASP 690 HB3 -0.01 -0.00 -0.02 -0.04 2.70 2.63 1z3iX1 SER 691 H -0.03 0.45 -0.30 -0.55 8.46 8.03 1z3iX1 SER 691 HA -0.01 -0.01 0.61 -0.75 4.49 4.32 1z3iX1 SER 691 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 1z3iX1 SER 691 HB3 -0.02 -0.13 0.04 -0.04 3.93 3.78 1z3iX1 ASP 692 H -0.02 0.03 0.13 -0.55 8.40 7.99 1z3iX1 ASP 692 HA -0.17 0.34 0.84 -0.75 4.63 4.89 1z3iX1 ASP 692 HB2 -0.09 -0.18 0.20 -0.04 2.71 2.60 1z3iX1 ASP 692 HB3 -0.05 0.25 -0.07 -0.04 2.70 2.78 1z3iX1 CYS 693 H -0.21 0.25 -0.05 -0.55 8.50 7.94 1z3iX1 CYS 693 HA -0.45 0.12 0.30 -0.75 4.58 3.79 1z3iX1 CYS 693 HB2 -0.15 0.00 -0.08 -0.04 2.97 2.70 1z3iX1 CYS 693 HB3 -0.09 0.01 -0.02 -0.04 2.97 2.84 1z3iX1 THR 694 H 0.03 0.05 -0.49 -0.55 8.28 7.31 1z3iX1 THR 694 HA 0.13 0.14 0.51 -0.75 4.39 4.41 1z3iX1 THR 694 HB 0.06 0.01 0.13 -0.04 4.32 4.48 1z3iX1 THR 694 HG23 0.05 -0.04 -0.05 -0.04 1.22 1.14 1z3iX1 CYS 695 H 0.32 0.31 -0.59 -0.55 8.50 7.99 1z3iX1 CYS 695 HA 0.12 0.12 0.70 -0.75 4.58 4.76 1z3iX1 CYS 695 HB2 0.30 0.23 -0.05 -0.04 2.97 3.41 1z3iX1 CYS 695 HB3 0.17 -0.04 0.02 -0.04 2.97 3.08 1z3iX1 ASP 696 H 0.06 0.12 0.10 -0.55 8.40 8.13 1z3iX1 ASP 696 HA -0.07 0.07 0.50 -0.75 4.63 4.38 1z3iX1 ASP 696 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 1z3iX1 ASP 696 HB3 -0.11 -0.20 -0.03 -0.04 2.70 2.32 1z3iX1 LEU 697 H -0.26 0.15 0.12 -0.55 8.37 7.84 1z3iX1 LEU 697 HA -0.71 0.15 0.41 -0.75 4.35 3.44 1z3iX1 LEU 697 HB2 -0.23 -0.02 0.10 -0.04 1.64 1.45 1z3iX1 LEU 697 HB3 -0.19 0.01 -0.06 -0.04 1.64 1.36 1z3iX1 LEU 697 HG -0.94 0.01 0.01 -0.04 1.64 0.68 1z3iX1 LEU 697 HD13 -1.64 0.03 -0.07 -0.04 0.93 -0.79 1z3iX1 LEU 697 HD23 -0.88 -0.01 -0.03 -0.04 0.89 -0.08 1z3iX1 SER 698 H -0.35 0.02 -0.37 -0.55 8.46 7.21 1z3iX1 SER 698 HA -0.45 0.09 0.43 -0.75 4.49 3.81 1z3iX1 SER 698 HB2 -0.47 0.04 0.05 -0.04 3.95 3.53 1z3iX1 SER 698 HB3 -1.39 -0.02 0.03 -0.04 3.93 2.51 1z3iX1 ASN 699 H 0.07 0.41 -0.42 -0.55 8.53 8.04 1z3iX1 ASN 699 HA -0.02 0.21 0.88 -0.75 4.76 5.07 1z3iX1 ASN 699 HB2 0.11 -0.01 0.02 -0.04 2.88 2.96 1z3iX1 ASN 699 HB3 0.03 -0.01 0.16 -0.04 2.79 2.93 1z3iX1 ASN 699 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 1z3iX1 ASN 699 HD22 0.01 -0.08 -0.00 -0.04 7.74 7.63 1z3iX1 TRP 700 H 0.46 0.20 -0.39 -0.55 7.97 7.70 1z3iX1 TRP 700 HA -0.01 0.12 0.71 -0.75 4.62 4.69 1z3iX1 TRP 700 HB2 0.38 0.09 0.07 -0.04 3.23 3.72 1z3iX1 TRP 700 HB3 0.23 0.03 0.03 -0.04 3.23 3.49 1z3iX1 TRP 700 HD1 0.02 0.01 -0.52 -0.04 7.22 6.68 1z3iX1 TRP 700 HE1 0.00 0.14 -0.18 -0.04 10.20 10.12 1z3iX1 TRP 700 HE3 0.25 -0.04 -0.53 -0.04 7.59 7.22 1z3iX1 TRP 700 HZ2 -0.01 0.23 -0.00 -0.04 7.44 7.62 1z3iX1 TRP 700 HZ3 0.10 -0.07 -0.39 -0.04 7.13 6.73 1z3iX1 TRP 700 HH2 -0.00 -0.06 -0.15 -0.04 7.19 6.94 1z3iX1 HIS 701 H 0.08 0.59 0.33 -0.55 8.41 8.86 1z3iX1 HIS 701 HA -0.14 0.07 0.71 -0.75 4.63 4.51 1z3iX1 HIS 701 HB2 -1.07 0.05 0.20 -0.04 3.26 2.40 1z3iX1 HIS 701 HB3 -0.24 0.05 -0.02 -0.04 3.20 2.95 1z3iX1 HIS 701 HD2 -0.35 0.03 0.17 -0.04 6.97 6.77 1z3iX1 HIS 701 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.64 1z3iX1 HIS 702 H 0.01 0.19 0.19 -0.55 8.41 8.25 1z3iX1 HIS 702 HA 0.01 0.13 0.84 -0.75 4.63 4.86 1z3iX1 HIS 702 HB2 0.18 -0.02 0.04 -0.04 3.26 3.41 1z3iX1 HIS 702 HB3 0.29 -0.10 -0.04 -0.04 3.20 3.31 1z3iX1 HIS 702 HD2 0.55 0.01 -0.48 -0.04 6.97 7.01 1z3iX1 HIS 702 HE1 0.13 -0.05 0.05 -0.04 7.75 7.84 1z3iX1 CYS 703 H -0.91 0.22 0.13 -0.55 8.50 7.39 1z3iX1 CYS 703 HA -0.11 0.08 0.91 -0.75 4.58 4.71 1z3iX1 CYS 703 HB2 0.13 0.07 -0.29 -0.04 2.97 2.84 1z3iX1 CYS 703 HB3 0.04 0.09 0.06 -0.04 2.97 3.12 1z3iX1 ALA 704 H -0.13 0.21 0.23 -0.55 8.40 8.17 1z3iX1 ALA 704 HA 0.06 0.22 1.01 -0.75 4.34 4.87 1z3iX1 ALA 704 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 1z3iX1 ASP 705 H -0.15 0.07 0.21 -0.55 8.40 7.98 1z3iX1 ASP 705 HA -0.41 0.23 0.76 -0.75 4.63 4.46 1z3iX1 ASP 705 HB2 -0.25 -0.03 0.05 -0.04 2.71 2.44 1z3iX1 ASP 705 HB3 -0.16 0.08 0.08 -0.04 2.70 2.67 1z3iX1 LYS 706 H -0.91 0.20 0.03 -0.55 8.42 7.19 1z3iX1 LYS 706 HA -1.09 0.11 0.18 -0.75 4.32 2.77 1z3iX1 LYS 706 HB2 -0.35 -0.03 0.12 -0.04 1.87 1.57 1z3iX1 LYS 706 HB3 -0.68 0.06 0.08 -0.04 1.79 1.20 1z3iX1 LYS 706 HG2 -1.19 0.07 0.03 -0.04 1.46 0.34 1z3iX1 LYS 706 HG3 -0.60 -0.11 0.08 -0.04 1.46 0.79 1z3iX1 LYS 706 HD2 -0.22 -0.06 -0.01 -0.04 1.69 1.37 1z3iX1 LYS 706 HD3 -0.19 0.21 0.05 -0.04 1.68 1.71 1z3iX1 LYS 706 HE2 -0.19 0.04 0.01 -0.04 2.99 2.81 1z3iX1 LYS 706 HE3 -0.23 -0.07 0.00 -0.04 2.99 2.65 1z3iX1 ARG 707 H -0.32 0.03 -1.28 -0.55 8.46 6.34 1z3iX1 ARG 707 HA -0.14 0.01 0.45 -0.75 4.34 3.91 1z3iX1 ARG 707 HB2 -0.15 -0.08 -0.00 -0.04 1.90 1.62 1z3iX1 ARG 707 HB3 -0.09 0.05 -0.04 -0.04 1.80 1.68 1z3iX1 ARG 707 HG2 -0.06 0.03 -0.01 -0.04 1.67 1.58 1z3iX1 ARG 707 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.58 1z3iX1 ARG 707 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1z3iX1 ARG 707 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 1z3iX1 GLY 708 H -0.07 0.11 0.16 -0.55 8.43 8.08 1z3iX1 GLY 708 HA2 -0.04 0.02 0.29 -0.51 4.01 3.78 1z3iX1 GLY 708 HA3 -0.00 0.07 0.30 -0.51 4.01 3.86 1z3iX1 LEU 709 H -0.10 0.14 -0.27 -0.55 8.37 7.59 1z3iX1 LEU 709 HA -0.42 0.17 0.67 -0.75 4.35 4.02 1z3iX1 LEU 709 HB2 -0.06 0.03 -0.04 -0.04 1.64 1.53 1z3iX1 LEU 709 HB3 -0.09 -0.15 -0.05 -0.04 1.64 1.31 1z3iX1 LEU 709 HG -0.04 0.12 -0.31 -0.04 1.64 1.37 1z3iX1 LEU 709 HD13 0.28 -0.01 -0.17 -0.04 0.93 0.98 1z3iX1 LEU 709 HD23 -0.15 0.02 -0.19 -0.04 0.89 0.53 1z3iX1 ARG 710 H -0.22 0.17 0.01 -0.55 8.46 7.87 1z3iX1 ARG 710 HA -0.04 0.22 0.78 -0.75 4.34 4.55 1z3iX1 ARG 710 HB2 -0.03 0.00 0.06 -0.04 1.90 1.89 1z3iX1 ARG 710 HB3 -0.03 0.01 0.14 -0.04 1.80 1.87 1z3iX1 ARG 710 HG2 -0.06 0.08 -0.33 -0.04 1.67 1.31 1z3iX1 ARG 710 HG3 -0.02 0.02 -0.08 -0.04 1.67 1.55 1z3iX1 ARG 710 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1z3iX1 ARG 710 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.06 1z3iX1 ASP 711 H -0.03 0.11 -0.44 -0.55 8.40 7.50 1z3iX1 ASP 711 HA 0.02 0.27 0.72 -0.75 4.63 4.89 1z3iX1 ASP 711 HB2 0.15 0.18 -0.18 -0.04 2.71 2.82 1z3iX1 ASP 711 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1z3iX1 PRO 712 HA -0.01 0.04 0.38 -0.51 4.44 4.33 1z3iX1 PRO 712 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.28 1z3iX1 PRO 712 HB3 -0.02 0.07 0.06 -0.04 2.02 2.08 1z3iX1 PRO 712 HG2 -0.01 0.11 0.02 -0.04 2.03 2.11 1z3iX1 PRO 712 HG3 -0.01 0.05 0.00 -0.04 2.03 2.02 1z3iX1 PRO 712 HD2 -0.03 0.16 0.10 -0.04 3.68 3.87 1z3iX1 PRO 712 HD3 0.01 0.18 -0.15 -0.04 3.65 3.64 1z3iX1 VAL 713 H -0.09 0.12 -0.38 -0.55 8.24 7.34 1z3iX1 VAL 713 HA -0.03 0.14 0.36 -0.75 4.13 3.85 1z3iX1 VAL 713 HB -0.05 -0.05 -0.04 -0.04 2.12 1.93 1z3iX1 VAL 713 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1z3iX1 VAL 713 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.75 1z3iX1 LEU 714 H 0.05 0.15 -0.18 -0.55 8.37 7.83 1z3iX1 LEU 714 HA 0.08 0.08 0.43 -0.75 4.35 4.19 1z3iX1 LEU 714 HB2 0.26 -0.03 0.01 -0.04 1.64 1.85 1z3iX1 LEU 714 HB3 0.12 0.06 0.04 -0.04 1.64 1.82 1z3iX1 LEU 714 HG 0.19 0.02 -0.25 -0.04 1.64 1.56 1z3iX1 LEU 714 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1z3iX1 LEU 714 HD23 0.15 -0.00 -0.12 -0.04 0.89 0.88 1z3iX1 GLN 715 H 0.05 0.39 -0.16 -0.55 8.47 8.21 1z3iX1 GLN 715 HA 0.17 0.03 0.28 -0.75 4.36 4.08 1z3iX1 GLN 715 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1z3iX1 GLN 715 HB3 -0.01 0.02 0.00 -0.04 2.02 2.00 1z3iX1 GLN 715 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1z3iX1 GLN 715 HG3 0.01 0.05 -0.23 -0.04 2.39 2.18 1z3iX1 GLN 715 HE21 -0.03 0.06 -0.10 -0.04 6.97 6.85 1z3iX1 GLN 715 HE22 -0.02 -0.18 -0.41 -0.04 7.69 7.04 1z3iX1 ALA 716 H 0.02 0.54 -0.14 -0.55 8.40 8.27 1z3iX1 ALA 716 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1z3iX1 ALA 716 HB3 -0.03 0.01 0.07 -0.04 1.41 1.43 1z3iX1 SER 717 H 0.05 0.25 -0.75 -0.55 8.46 7.46 1z3iX1 SER 717 HA -0.12 0.03 0.43 -0.75 4.49 4.07 1z3iX1 SER 717 HB2 0.06 0.10 0.08 -0.04 3.95 4.16 1z3iX1 SER 717 HB3 0.14 -0.16 0.04 -0.04 3.93 3.90 1z3iX1 TRP 718 H 0.24 0.55 -0.28 -0.55 7.97 7.93 1z3iX1 TRP 718 HA 0.04 -0.08 0.50 -0.75 4.62 4.32 1z3iX1 TRP 718 HB2 -0.01 0.02 0.08 -0.04 3.23 3.28 1z3iX1 TRP 718 HB3 -0.02 0.05 0.22 -0.04 3.23 3.43 1z3iX1 TRP 718 HD1 0.01 0.07 -0.35 -0.04 7.22 6.91 1z3iX1 TRP 718 HE1 -0.00 0.16 -0.03 -0.04 10.20 10.29 1z3iX1 TRP 718 HE3 -0.03 0.00 -0.18 -0.04 7.59 7.34 1z3iX1 TRP 718 HZ2 -0.05 0.22 -0.43 -0.04 7.44 7.13 1z3iX1 TRP 718 HZ3 -0.09 -0.01 -0.26 -0.04 7.13 6.72 1z3iX1 TRP 718 HH2 -0.21 0.22 -0.38 -0.04 7.19 6.78 1z3iX1 ASP 719 H 0.19 0.05 0.20 -0.55 8.40 8.29 1z3iX1 ASP 719 HA 0.24 0.24 0.59 -0.75 4.63 4.95 1z3iX1 ASP 719 HB2 0.10 -0.06 0.23 -0.04 2.71 2.94 1z3iX1 ASP 719 HB3 0.07 0.18 -0.04 -0.04 2.70 2.87 1z3iX1 ALA 720 H 0.12 0.15 0.17 -0.55 8.40 8.29 1z3iX1 ALA 720 HA 0.11 0.15 0.51 -0.75 4.34 4.36 1z3iX1 ALA 720 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 1z3iX1 ALA 721 H 0.11 -0.00 -0.26 -0.55 8.40 7.70 1z3iX1 ALA 721 HA -0.01 0.09 0.40 -0.75 4.34 4.07 1z3iX1 ALA 721 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1z3iX1 VAL 722 H -0.12 0.28 -0.18 -0.55 8.24 7.67 1z3iX1 VAL 722 HA -0.28 0.15 1.03 -0.75 4.13 4.28 1z3iX1 VAL 722 HB -1.36 0.02 0.09 -0.04 2.12 0.83 1z3iX1 VAL 722 HG13 -1.35 0.01 -0.20 -0.04 0.97 -0.61 1z3iX1 VAL 722 HG23 -0.30 -0.02 -0.13 -0.04 0.95 0.46 1z3iX1 SER 723 H -0.16 0.60 0.42 -0.55 8.46 8.77 1z3iX1 SER 723 HA 0.13 0.24 0.97 -0.75 4.49 5.07 1z3iX1 SER 723 HB2 0.07 -0.09 0.22 -0.04 3.95 4.12 1z3iX1 SER 723 HB3 0.01 -0.02 0.04 -0.04 3.93 3.93 1z3iX1 PHE 724 H -0.15 0.24 0.28 -0.55 8.34 8.16 1z3iX1 PHE 724 HA 0.10 0.32 0.76 -0.75 4.62 5.04 1z3iX1 PHE 724 HB2 -0.06 0.11 -0.51 -0.04 3.15 2.65 1z3iX1 PHE 724 HB3 -0.10 -0.15 -0.05 -0.04 3.06 2.71 1z3iX1 PHE 724 HD2 -0.36 0.00 -0.23 -0.04 7.28 6.65 1z3iX1 PHE 724 HE2 -1.21 0.02 -0.18 -0.04 7.38 5.96 1z3iX1 PHE 724 HZ -0.66 0.02 -0.10 -0.04 7.32 6.54 1z3iX1 VAL 725 H -0.61 0.67 0.29 -0.55 8.24 8.04 1z3iX1 VAL 725 HA 0.10 0.23 1.08 -0.75 4.13 4.78 1z3iX1 VAL 725 HB 0.17 0.02 0.01 -0.04 2.12 2.28 1z3iX1 VAL 725 HG13 0.21 -0.01 -0.32 -0.04 0.97 0.81 1z3iX1 VAL 725 HG23 -0.29 -0.03 -0.21 -0.04 0.95 0.37 1z3iX1 PHE 726 H 0.55 0.38 0.29 -0.55 8.34 9.01 1z3iX1 PHE 726 HA 0.49 0.40 0.93 -0.75 4.62 5.69 1z3iX1 PHE 726 HB2 0.24 -0.14 0.18 -0.04 3.15 3.39 1z3iX1 PHE 726 HB3 0.45 0.07 0.05 -0.04 3.06 3.59 1z3iX1 PHE 726 HD2 0.35 0.17 -0.03 -0.04 7.28 7.73 1z3iX1 PHE 726 HE2 0.15 -0.03 -0.15 -0.04 7.38 7.31 1z3iX1 PHE 726 HZ -0.29 -0.23 -0.17 -0.04 7.32 6.59 1z3iX1 HIS 727 H 0.46 0.64 0.29 -0.55 8.41 9.25 1z3iX1 HIS 727 HA 0.33 0.21 0.73 -0.75 4.63 5.14 1z3iX1 HIS 727 HB2 0.01 0.06 0.17 -0.04 3.26 3.46 1z3iX1 HIS 727 HB3 0.17 -0.02 -0.16 -0.04 3.20 3.14 1z3iX1 HIS 727 HD2 0.13 0.07 -0.28 -0.04 6.97 6.84 1z3iX1 HIS 727 HE1 -0.33 0.07 -0.02 -0.04 7.75 7.43 1z3iX1 GLN 728 H -0.32 0.64 0.42 -0.55 8.47 8.65 1z3iX1 GLN 728 HA -0.35 0.14 0.65 -0.75 4.36 4.04 1z3iX1 GLN 728 HB2 -1.42 0.05 -0.36 -0.04 2.15 0.37 1z3iX1 GLN 728 HB3 -1.94 -0.08 -0.17 -0.04 2.02 -0.20 1z3iX1 GLN 728 HG2 -0.87 0.18 -0.55 -0.04 2.40 1.12 1z3iX1 GLN 728 HG3 -0.56 -0.10 -0.23 -0.04 2.39 1.46 1z3iX1 GLN 728 HE21 -0.14 0.08 -0.03 -0.04 6.97 6.84 1z3iX1 GLN 728 HE22 -0.23 0.06 -0.08 -0.04 7.69 7.39 1z3iX1 ARG 729 H -0.31 0.34 0.21 -0.55 8.46 8.14 1z3iX1 ARG 729 HA -0.37 0.16 0.95 -0.75 4.34 4.33 1z3iX1 ARG 729 HB2 -0.29 0.11 0.26 -0.04 1.90 1.94 1z3iX1 ARG 729 HB3 -0.22 -0.01 -0.08 -0.04 1.80 1.45 1z3iX1 ARG 729 HG2 -0.17 -0.02 0.01 -0.04 1.67 1.45 1z3iX1 ARG 729 HG3 -0.19 -0.00 -0.21 -0.04 1.67 1.23 1z3iX1 ARG 729 HD2 -0.18 0.03 0.04 -0.04 3.22 3.06 1z3iX1 ARG 729 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.97 1z3iX1 SER 730 H -0.39 0.63 0.40 -0.55 8.46 8.56 1z3iX1 SER 730 HA -0.15 -0.12 0.46 -0.75 4.49 3.92 1z3iX1 SER 730 HB2 0.24 0.03 0.10 -0.04 3.95 4.28 1z3iX1 SER 730 HB3 -0.67 -0.02 0.23 -0.04 3.93 3.43 1z3iX1 HIS 731 H -0.28 0.25 0.07 -0.55 8.41 7.91 1z3iX1 HIS 731 HA -0.05 0.13 0.42 -0.75 4.63 4.38 1z3iX1 HIS 731 HB2 -0.00 -0.05 0.14 -0.04 3.26 3.31 1z3iX1 HIS 731 HB3 0.01 0.16 0.01 -0.04 3.20 3.34 1z3iX1 HIS 731 HD2 0.01 0.11 -0.23 -0.04 6.97 6.82 1z3iX1 HIS 731 HE1 0.26 0.23 -0.38 -0.04 7.75 7.81 1z3iX1 GLU 732 H 0.09 0.19 0.13 -0.55 8.60 8.47 1z3iX1 GLU 732 HA -0.09 0.13 0.83 -0.75 4.29 4.41 1z3iX1 GLU 732 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 1z3iX1 GLU 732 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 1z3iX1 GLU 732 HG2 -0.00 -0.10 -0.06 -0.04 2.34 2.14 1z3iX1 GLU 732 HG3 -0.03 -0.05 0.11 -0.04 2.34 2.32 1z3iX1 ASP 733 H -0.08 0.16 0.19 -0.55 8.40 8.12 1z3iX1 ASP 733 HA -0.03 0.08 0.23 -0.75 4.63 4.16 1z3iX1 GLN 734 H 0.00 -0.01 -0.24 -0.55 8.47 7.67 1z3iX1 GLN 734 HA 0.01 0.00 0.33 -0.75 4.36 3.95 1z3iX1 ARG 735 H 0.07 0.28 -0.44 -0.55 8.46 7.81 1z3iX1 ARG 735 HA 0.07 0.04 0.13 -0.75 4.34 3.82