============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 5 0.900 25.624 -1.905 38.888 -99.200 -91.000 TRP 15 1.040 24.950 -6.692 27.569 -99.200 -91.000 TRP6 15 1.020 25.053 -4.428 28.225 -99.200 -91.000 PHE 37 1.000 20.232 16.922 37.418 -99.200 -91.000 TRP 39 1.040 20.282 7.701 32.724 -99.200 -91.000 TRP6 39 1.020 19.969 5.486 31.984 -99.200 -91.000 HIS 46 0.900 29.841 -1.502 29.941 -99.200 -91.000 TRP 47 1.040 27.400 6.042 30.510 -99.200 -91.000 TRP6 47 1.020 27.946 7.890 31.879 -99.200 -91.000 TRP 56 1.040 16.116 -0.245 30.579 -99.200 -91.000 TRP6 56 1.020 15.947 -1.523 28.596 -99.200 -91.000 HIS 66 0.900 26.434 -3.297 21.667 -99.200 -91.000 TYR 70 0.840 20.730 -5.056 35.083 -99.200 -91.000 TYR 88 0.840 15.659 8.268 28.940 -99.200 -91.000 PHE 89 1.000 19.389 7.314 25.262 -99.200 -91.000 TYR 99 0.840 25.431 18.114 16.323 -99.200 -91.000 HIS 100 0.900 23.444 20.746 6.282 -99.200 -91.000 HIS 101 0.900 18.517 25.168 10.126 -99.200 -91.000 TRP 102 1.040 20.550 23.552 15.355 -99.200 -91.000 TRP6 102 1.020 20.797 21.621 16.694 -99.200 -91.000 HIS 108 0.900 30.921 29.525 18.854 -99.200 -91.000 PHE 109 1.000 25.683 23.590 16.648 -99.200 -91.000 PHE 116 1.000 33.003 19.136 22.891 -99.200 -91.000 PHE 131 1.000 7.769 17.270 42.275 -99.200 -91.000 PHE 133 1.000 16.369 19.892 34.865 -99.200 -91.000 PHE 155 1.000 9.998 11.042 50.947 -99.200 -91.000 TYR 167 0.840 20.312 0.885 39.893 -99.200 -91.000 HIS 168 0.900 14.729 2.971 46.435 -99.200 -91.000 PHE 170 1.000 11.657 12.000 40.569 -99.200 -91.000 HIS 184 0.900 12.910 11.342 55.236 -99.200 -91.000 TYR 192 0.840 17.017 27.568 48.617 -99.200 -91.000 TYR 196 0.840 11.569 26.820 46.583 -99.200 -91.000 TRP 213 1.040 -1.923 22.047 35.358 -99.200 -91.000 TRP6 213 1.020 0.150 22.384 36.442 -99.200 -91.000 TYR 222 0.840 8.857 27.956 25.132 -99.200 -91.000 HIS 226 0.900 8.440 29.688 30.857 -99.200 -91.000 HIS 259 0.900 27.562 26.313 32.709 -99.200 -91.000 TRP 261 1.040 22.893 35.970 30.759 -99.200 -91.000 TRP6 261 1.020 23.277 38.285 30.466 -99.200 -91.000 HIS 262 0.900 32.262 32.423 29.910 -99.200 -91.000 TYR 268 0.840 26.889 32.603 19.451 -99.200 -91.000 TRP 270 1.040 22.664 38.811 22.889 -99.200 -91.000 TRP6 270 1.020 21.952 39.190 25.111 -99.200 -91.000 HIS 271 0.900 27.584 43.741 24.269 -99.200 -91.000 PHE 291 1.000 21.902 36.121 19.905 -99.200 -91.000 PHE 292 1.000 21.942 31.762 22.830 -99.200 -91.000 TRP 296 1.040 21.811 28.112 17.469 -99.200 -91.000 TRP6 296 1.020 22.151 28.110 19.807 -99.200 -91.000 TYR 299 0.840 13.515 20.109 16.554 -99.200 -91.000 TRP 302 1.040 16.029 18.997 20.730 -99.200 -91.000 TRP6 302 1.020 16.317 16.716 20.145 -99.200 -91.000 PHE 308 1.000 24.489 23.375 30.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m3hA1 GLY 9 HA2 0.03 0.01 0.20 -0.51 4.01 3.74 1m3hA1 GLY 9 HA3 0.02 -0.06 0.18 -0.51 4.01 3.65 1m3hA1 SER 10 H 0.02 0.10 0.08 -0.55 8.46 8.10 1m3hA1 SER 10 HA 0.03 0.16 0.64 -0.75 4.49 4.57 1m3hA1 SER 10 HB2 0.00 0.00 0.17 -0.04 3.95 4.09 1m3hA1 SER 10 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1m3hA1 GLU 11 H 0.02 0.22 -0.42 -0.55 8.60 7.87 1m3hA1 GLU 11 HA -0.00 0.17 0.88 -0.75 4.29 4.58 1m3hA1 GLU 11 HB2 0.01 0.03 -0.06 -0.04 2.09 2.03 1m3hA1 GLU 11 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 1m3hA1 GLU 11 HG2 0.01 -0.08 -0.10 -0.04 2.34 2.13 1m3hA1 GLU 11 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 1m3hA1 GLY 12 H -0.04 0.02 0.14 -0.55 8.43 8.00 1m3hA1 GLY 12 HA2 -0.05 -0.19 0.33 -0.51 4.01 3.60 1m3hA1 GLY 12 HA3 0.03 0.18 0.46 -0.51 4.01 4.18 1m3hA1 HIS 13 H 0.20 0.06 0.04 -0.55 8.41 8.16 1m3hA1 HIS 13 HA 0.06 0.04 0.42 -0.75 4.63 4.40 1m3hA1 HIS 13 HB2 0.07 -0.01 0.01 -0.04 3.26 3.29 1m3hA1 HIS 13 HB3 0.15 0.09 -0.08 -0.04 3.20 3.31 1m3hA1 HIS 13 HD2 0.07 0.03 -0.07 -0.04 6.97 6.95 1m3hA1 HIS 13 HE1 0.04 0.03 -0.05 -0.04 7.75 7.74 1m3hA1 ARG 14 H 0.42 0.06 0.02 -0.55 8.46 8.41 1m3hA1 ARG 14 HA 0.23 0.17 0.37 -0.75 4.34 4.36 1m3hA1 ARG 14 HB2 0.16 -0.05 -0.14 -0.04 1.90 1.83 1m3hA1 ARG 14 HB3 0.37 0.01 -0.06 -0.04 1.80 2.08 1m3hA1 ARG 14 HG2 0.11 0.10 -0.10 -0.04 1.67 1.73 1m3hA1 ARG 14 HG3 0.30 -0.01 -0.05 -0.04 1.67 1.86 1m3hA1 ARG 14 HD2 -0.68 -0.06 -0.13 -0.04 3.22 2.31 1m3hA1 ARG 14 HD3 -0.30 0.02 -0.10 -0.04 3.22 2.80 1m3hA1 THR 15 H 0.35 0.26 0.11 -0.55 8.28 8.45 1m3hA1 THR 15 HA 0.08 0.21 0.57 -0.75 4.39 4.49 1m3hA1 THR 15 HB -0.32 -0.02 0.04 -0.04 4.32 3.97 1m3hA1 THR 15 HG23 -0.16 0.06 -0.24 -0.04 1.22 0.84 1m3hA1 LEU 16 H 0.14 0.20 -0.01 -0.55 8.37 8.16 1m3hA1 LEU 16 HA -1.60 0.13 0.18 -0.75 4.35 2.31 1m3hA1 LEU 16 HB2 -0.89 0.04 -0.01 -0.04 1.64 0.74 1m3hA1 LEU 16 HB3 -0.38 -0.04 0.00 -0.04 1.64 1.19 1m3hA1 LEU 16 HG -0.49 0.02 -0.20 -0.04 1.64 0.93 1m3hA1 LEU 16 HD13 -0.96 0.01 -0.08 -0.04 0.93 -0.14 1m3hA1 LEU 16 HD23 -0.80 -0.00 -0.12 -0.04 0.89 -0.07 1m3hA1 ALA 17 H -0.12 0.03 -0.23 -0.55 8.40 7.53 1m3hA1 ALA 17 HA -0.08 0.09 0.36 -0.75 4.34 3.96 1m3hA1 ALA 17 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 1m3hA1 SER 18 H 0.02 -0.02 -0.19 -0.55 8.46 7.72 1m3hA1 SER 18 HA 0.04 0.04 0.34 -0.75 4.49 4.15 1m3hA1 SER 18 HB2 0.12 -0.09 0.06 -0.04 3.95 3.99 1m3hA1 SER 18 HB3 0.07 0.11 -0.01 -0.04 3.93 4.07 1m3hA1 THR 19 H 0.23 0.32 -0.32 -0.55 8.28 7.96 1m3hA1 THR 19 HA 0.11 0.21 0.87 -0.75 4.39 4.83 1m3hA1 THR 19 HB 0.12 -0.08 0.10 -0.04 4.32 4.42 1m3hA1 THR 19 HG23 0.09 0.00 -0.23 -0.04 1.22 1.04 1m3hA1 PRO 20 HA 0.09 0.10 0.38 -0.51 4.44 4.50 1m3hA1 PRO 20 HB2 0.05 -0.07 0.07 -0.04 2.28 2.29 1m3hA1 PRO 20 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1m3hA1 PRO 20 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 1m3hA1 PRO 20 HG3 -0.01 0.13 0.15 -0.04 2.03 2.26 1m3hA1 PRO 20 HD2 0.06 0.04 -0.02 -0.04 3.68 3.73 1m3hA1 PRO 20 HD3 0.06 0.26 -0.57 -0.04 3.65 3.36 1m3hA1 ALA 21 H 0.09 0.11 -0.20 -0.55 8.40 7.85 1m3hA1 ALA 21 HA 0.08 0.08 0.44 -0.75 4.34 4.18 1m3hA1 ALA 21 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1m3hA1 LEU 22 H 0.19 0.66 -0.33 -0.55 8.37 8.35 1m3hA1 LEU 22 HA -0.03 0.11 0.74 -0.75 4.35 4.41 1m3hA1 LEU 22 HB2 -0.06 0.12 0.03 -0.04 1.64 1.68 1m3hA1 LEU 22 HB3 -0.27 -0.03 0.05 -0.04 1.64 1.35 1m3hA1 LEU 22 HG 0.00 -0.08 -0.17 -0.04 1.64 1.35 1m3hA1 LEU 22 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1m3hA1 LEU 22 HD23 -0.07 0.04 -0.34 -0.04 0.89 0.48 1m3hA1 TRP 23 H 0.39 0.38 -0.12 -0.55 7.97 8.07 1m3hA1 TRP 23 HA 0.06 0.37 1.13 -0.75 4.62 5.43 1m3hA1 TRP 23 HB2 0.06 0.02 0.01 -0.04 3.23 3.28 1m3hA1 TRP 23 HB3 0.13 -0.07 0.02 -0.04 3.23 3.27 1m3hA1 TRP 23 HD1 0.02 0.18 -0.25 -0.04 7.22 7.13 1m3hA1 TRP 23 HE1 0.06 0.04 -0.40 -0.04 10.20 9.86 1m3hA1 TRP 23 HE3 0.18 -0.04 -0.56 -0.04 7.59 7.14 1m3hA1 TRP 23 HZ2 0.23 -0.07 -0.86 -0.04 7.44 6.70 1m3hA1 TRP 23 HZ3 0.19 0.12 -0.35 -0.04 7.13 7.05 1m3hA1 TRP 23 HH2 0.36 -0.00 -0.43 -0.04 7.19 7.08 1m3hA1 ALA 24 H 0.37 0.50 0.44 -0.55 8.40 9.16 1m3hA1 ALA 24 HA 0.18 0.11 0.81 -0.75 4.34 4.69 1m3hA1 ALA 24 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1m3hA1 SER 25 H 0.10 0.13 0.16 -0.55 8.46 8.30 1m3hA1 SER 25 HA -0.01 0.35 1.03 -0.75 4.49 5.10 1m3hA1 SER 25 HB2 0.02 -0.00 0.02 -0.04 3.95 3.95 1m3hA1 SER 25 HB3 -0.09 -0.05 -0.06 -0.04 3.93 3.68 1m3hA1 ILE 26 H -0.11 0.20 0.15 -0.55 8.25 7.93 1m3hA1 ILE 26 HA -0.02 0.14 0.71 -0.75 4.18 4.25 1m3hA1 ILE 26 HB -0.07 0.00 0.12 -0.04 1.89 1.90 1m3hA1 ILE 26 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1m3hA1 ILE 26 HG13 0.02 -0.01 -0.62 -0.04 1.21 0.56 1m3hA1 ILE 26 HG23 -0.05 0.04 -0.13 -0.04 0.93 0.75 1m3hA1 ILE 26 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1m3hA1 PRO 27 HA -0.07 0.07 0.53 -0.51 4.44 4.46 1m3hA1 PRO 27 HB2 -0.04 0.03 0.11 -0.04 2.28 2.34 1m3hA1 PRO 27 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 1m3hA1 PRO 27 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1m3hA1 PRO 27 HG3 -0.03 0.00 0.06 -0.04 2.03 2.02 1m3hA1 PRO 27 HD2 -0.03 0.12 0.17 -0.04 3.68 3.91 1m3hA1 PRO 27 HD3 -0.02 0.13 0.07 -0.04 3.65 3.79 1m3hA1 CYS 28 H -0.09 0.70 0.24 -0.55 8.50 8.81 1m3hA1 CYS 28 HA -0.08 0.03 0.44 -0.75 4.58 4.21 1m3hA1 CYS 28 HB2 -0.11 0.22 -0.19 -0.04 2.97 2.86 1m3hA1 CYS 28 HB3 -0.14 -0.10 -0.12 -0.04 2.97 2.58 1m3hA1 PRO 29 HA -0.07 0.38 0.73 -0.51 4.44 4.97 1m3hA1 PRO 29 HB2 -0.07 -0.13 0.14 -0.04 2.28 2.18 1m3hA1 PRO 29 HB3 -0.06 0.05 0.19 -0.04 2.02 2.16 1m3hA1 PRO 29 HG2 -0.08 -0.11 0.07 -0.04 2.03 1.87 1m3hA1 PRO 29 HG3 -0.06 0.06 0.07 -0.04 2.03 2.05 1m3hA1 PRO 29 HD2 -0.07 0.16 0.17 -0.04 3.68 3.90 1m3hA1 PRO 29 HD3 -0.06 0.12 0.12 -0.04 3.65 3.79 1m3hA1 ARG 30 H -0.06 0.37 0.30 -0.55 8.46 8.52 1m3hA1 ARG 30 HA -0.09 0.44 0.51 -0.75 4.34 4.45 1m3hA1 ARG 30 HB2 -0.06 -0.07 0.09 -0.04 1.90 1.82 1m3hA1 ARG 30 HB3 -0.06 0.01 0.02 -0.04 1.80 1.74 1m3hA1 ARG 30 HG2 -0.05 0.01 0.06 -0.04 1.67 1.64 1m3hA1 ARG 30 HG3 -0.05 0.12 0.11 -0.04 1.67 1.81 1m3hA1 ARG 30 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.13 1m3hA1 ARG 30 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1m3hA1 SER 31 H -0.08 0.04 -0.32 -0.55 8.46 7.55 1m3hA1 SER 31 HA -0.11 0.10 0.31 -0.75 4.49 4.03 1m3hA1 SER 31 HB2 -0.11 0.01 0.01 -0.04 3.95 3.82 1m3hA1 SER 31 HB3 -0.08 0.02 0.05 -0.04 3.93 3.88 1m3hA1 GLU 32 H -0.10 0.43 -0.53 -0.55 8.60 7.86 1m3hA1 GLU 32 HA -0.11 0.04 0.78 -0.75 4.29 4.24 1m3hA1 GLU 32 HB2 -0.08 -0.14 0.01 -0.04 2.09 1.84 1m3hA1 GLU 32 HB3 -0.08 0.18 0.00 -0.04 1.99 2.05 1m3hA1 GLU 32 HG2 -0.05 0.08 0.04 -0.04 2.34 2.37 1m3hA1 GLU 32 HG3 -0.03 0.12 0.12 -0.04 2.34 2.51 1m3hA1 LEU 33 H -0.10 0.23 -0.24 -0.55 8.37 7.72 1m3hA1 LEU 33 HA -0.07 0.26 0.53 -0.75 4.35 4.31 1m3hA1 LEU 33 HB2 -0.14 0.18 -0.12 -0.04 1.64 1.52 1m3hA1 LEU 33 HB3 -0.18 -0.02 -0.20 -0.04 1.64 1.20 1m3hA1 LEU 33 HG -0.27 -0.16 -0.48 -0.04 1.64 0.69 1m3hA1 LEU 33 HD13 -0.14 0.01 -0.10 -0.04 0.93 0.65 1m3hA1 LEU 33 HD23 -0.72 -0.00 -0.15 -0.04 0.89 -0.02 1m3hA1 ARG 34 H -0.08 0.60 0.12 -0.55 8.46 8.54 1m3hA1 ARG 34 HA -0.09 0.11 0.87 -0.75 4.34 4.48 1m3hA1 ARG 34 HB2 -0.03 0.14 0.06 -0.04 1.90 2.03 1m3hA1 ARG 34 HB3 -0.04 -0.17 0.02 -0.04 1.80 1.57 1m3hA1 ARG 34 HG2 -0.06 0.18 -0.28 -0.04 1.67 1.47 1m3hA1 ARG 34 HG3 -0.03 0.30 -0.08 -0.04 1.67 1.81 1m3hA1 ARG 34 HD2 -0.04 -0.08 0.06 -0.04 3.22 3.12 1m3hA1 ARG 34 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.06 1m3hA1 LEU 35 H -0.15 0.26 0.02 -0.55 8.37 7.94 1m3hA1 LEU 35 HA -0.35 0.07 0.37 -0.75 4.35 3.69 1m3hA1 LEU 35 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 1m3hA1 LEU 35 HB3 -0.72 0.03 -0.07 -0.04 1.64 0.83 1m3hA1 LEU 35 HG -0.22 0.04 -0.04 -0.04 1.64 1.38 1m3hA1 LEU 35 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1m3hA1 LEU 35 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.38 1m3hA1 ASP 36 H -0.06 0.10 -0.15 -0.55 8.40 7.75 1m3hA1 ASP 36 HA -0.09 0.05 0.29 -0.75 4.63 4.13 1m3hA1 ASP 36 HB2 0.25 0.05 0.05 -0.04 2.71 3.02 1m3hA1 ASP 36 HB3 0.30 -0.05 0.07 -0.04 2.70 2.97 1m3hA1 LEU 37 H -0.11 0.28 -0.66 -0.55 8.37 7.34 1m3hA1 LEU 37 HA 0.00 0.20 0.85 -0.75 4.35 4.65 1m3hA1 LEU 37 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.66 1m3hA1 LEU 37 HB3 0.06 0.01 -0.05 -0.04 1.64 1.61 1m3hA1 LEU 37 HG 0.02 -0.15 -0.15 -0.04 1.64 1.31 1m3hA1 LEU 37 HD13 0.11 0.06 -0.10 -0.04 0.93 0.96 1m3hA1 LEU 37 HD23 0.13 0.03 -0.12 -0.04 0.89 0.89 1m3hA1 VAL 38 H -0.20 0.28 0.10 -0.55 8.24 7.87 1m3hA1 VAL 38 HA -0.12 0.25 1.08 -0.75 4.13 4.59 1m3hA1 VAL 38 HB -0.15 0.10 0.11 -0.04 2.12 2.14 1m3hA1 VAL 38 HG13 -0.08 0.06 0.06 -0.04 0.97 0.97 1m3hA1 VAL 38 HG23 -0.15 -0.04 -0.13 -0.04 0.95 0.59 1m3hA1 LEU 39 H -0.46 0.47 0.17 -0.55 8.37 8.00 1m3hA1 LEU 39 HA -0.28 -0.01 0.35 -0.75 4.35 3.65 1m3hA1 LEU 39 HB2 -1.13 0.19 0.05 -0.04 1.64 0.71 1m3hA1 LEU 39 HB3 -0.49 -0.03 -0.15 -0.04 1.64 0.93 1m3hA1 LEU 39 HG -0.90 -0.04 -0.08 -0.04 1.64 0.57 1m3hA1 LEU 39 HD13 -0.54 -0.00 -0.08 -0.04 0.93 0.26 1m3hA1 LEU 39 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.05 1m3hA1 PRO 40 HA 0.06 0.24 0.92 -0.51 4.44 5.15 1m3hA1 PRO 40 HB2 0.18 -0.01 0.08 -0.04 2.28 2.49 1m3hA1 PRO 40 HB3 0.32 -0.02 -0.07 -0.04 2.02 2.20 1m3hA1 PRO 40 HG2 0.03 0.10 -0.21 -0.04 2.03 1.90 1m3hA1 PRO 40 HG3 0.13 0.03 -0.04 -0.04 2.03 2.10 1m3hA1 PRO 40 HD2 -0.24 0.10 -0.61 -0.04 3.68 2.89 1m3hA1 PRO 40 HD3 -0.74 0.05 -0.11 -0.04 3.65 2.81 1m3hA1 SER 41 H -0.09 0.34 -0.33 -0.55 8.46 7.83 1m3hA1 SER 41 HA 0.03 0.16 0.65 -0.75 4.49 4.58 1m3hA1 SER 41 HB2 0.08 -0.08 0.22 -0.04 3.95 4.12 1m3hA1 SER 41 HB3 0.00 0.12 0.09 -0.04 3.93 4.09 1m3hA1 GLY 42 H -0.17 0.19 -0.51 -0.55 8.43 7.40 1m3hA1 GLY 42 HA2 -0.53 0.00 0.12 -0.51 4.01 3.09 1m3hA1 GLY 42 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 1m3hA1 GLN 43 H -0.21 0.11 -0.18 -0.55 8.47 7.64 1m3hA1 GLN 43 HA 0.03 0.13 0.65 -0.75 4.36 4.41 1m3hA1 GLN 43 HB2 -0.17 0.02 0.14 -0.04 2.15 2.10 1m3hA1 GLN 43 HB3 -0.15 -0.03 0.01 -0.04 2.02 1.81 1m3hA1 GLN 43 HG2 -0.18 0.00 -0.01 -0.04 2.40 2.17 1m3hA1 GLN 43 HG3 -0.15 0.06 -0.10 -0.04 2.39 2.16 1m3hA1 GLN 43 HE21 -0.23 0.56 0.20 -0.04 6.97 7.46 1m3hA1 GLN 43 HE22 -0.16 0.01 0.03 -0.04 7.69 7.52 1m3hA1 SER 44 H -0.15 0.19 0.10 -0.55 8.46 8.05 1m3hA1 SER 44 HA -0.01 0.18 0.77 -0.75 4.49 4.67 1m3hA1 SER 44 HB2 0.19 0.05 -0.01 -0.04 3.95 4.14 1m3hA1 SER 44 HB3 0.21 0.06 0.06 -0.04 3.93 4.22 1m3hA1 PHE 45 H 0.25 0.15 0.06 -0.55 8.34 8.25 1m3hA1 PHE 45 HA 0.10 0.26 0.86 -0.75 4.62 5.09 1m3hA1 PHE 45 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.11 1m3hA1 PHE 45 HB3 0.04 0.03 0.11 -0.04 3.06 3.19 1m3hA1 PHE 45 HD2 -0.10 0.00 -0.11 -0.04 7.28 7.03 1m3hA1 PHE 45 HE2 -0.63 -0.01 -0.18 -0.04 7.38 6.52 1m3hA1 PHE 45 HZ -0.14 0.02 -0.14 -0.04 7.32 7.01 1m3hA1 ARG 46 H 0.22 0.01 -0.14 -0.55 8.46 8.00 1m3hA1 ARG 46 HA 0.11 0.34 0.96 -0.75 4.34 5.00 1m3hA1 ARG 46 HB2 -0.10 -0.01 0.09 -0.04 1.90 1.84 1m3hA1 ARG 46 HB3 -0.05 0.00 0.21 -0.04 1.80 1.92 1m3hA1 ARG 46 HG2 0.19 -0.06 -0.35 -0.04 1.67 1.42 1m3hA1 ARG 46 HG3 0.16 -0.05 -0.00 -0.04 1.67 1.73 1m3hA1 ARG 46 HD2 0.12 0.09 -0.04 -0.04 3.22 3.34 1m3hA1 ARG 46 HD3 0.28 0.02 -0.07 -0.04 3.22 3.41 1m3hA1 TRP 47 H 0.39 0.20 -0.18 -0.55 7.97 7.83 1m3hA1 TRP 47 HA 0.28 0.34 0.95 -0.75 4.62 5.44 1m3hA1 TRP 47 HB2 0.18 0.12 -0.01 -0.04 3.23 3.48 1m3hA1 TRP 47 HB3 0.41 -0.05 -0.15 -0.04 3.23 3.40 1m3hA1 TRP 47 HD1 0.09 -0.06 -0.12 -0.04 7.22 7.09 1m3hA1 TRP 47 HE1 0.18 -0.01 -0.11 -0.04 10.20 10.21 1m3hA1 TRP 47 HE3 0.37 -0.03 -0.56 -0.04 7.59 7.33 1m3hA1 TRP 47 HZ2 -0.39 0.00 -0.22 -0.04 7.44 6.79 1m3hA1 TRP 47 HZ3 0.29 0.11 -0.25 -0.04 7.13 7.24 1m3hA1 TRP 47 HH2 -0.01 -0.00 -0.23 -0.04 7.19 6.90 1m3hA1 ARG 48 H 0.49 0.56 0.34 -0.55 8.46 9.30 1m3hA1 ARG 48 HA 0.33 0.18 0.85 -0.75 4.34 4.95 1m3hA1 ARG 48 HB2 0.14 -0.02 0.08 -0.04 1.90 2.06 1m3hA1 ARG 48 HB3 0.06 -0.01 -0.07 -0.04 1.80 1.75 1m3hA1 ARG 48 HG2 0.17 0.02 -0.52 -0.04 1.67 1.29 1m3hA1 ARG 48 HG3 0.07 -0.02 -0.10 -0.04 1.67 1.58 1m3hA1 ARG 48 HD2 0.09 -0.06 -0.02 -0.04 3.22 3.19 1m3hA1 ARG 48 HD3 0.18 0.15 -0.04 -0.04 3.22 3.46 1m3hA1 GLU 49 H -0.20 0.20 0.04 -0.55 8.60 8.10 1m3hA1 GLU 49 HA -0.68 0.42 0.83 -0.75 4.29 4.11 1m3hA1 GLU 49 HB2 -2.61 -0.03 0.01 -0.04 2.09 -0.58 1m3hA1 GLU 49 HB3 -0.64 -0.01 0.17 -0.04 1.99 1.47 1m3hA1 GLU 49 HG2 -0.40 0.02 -0.12 -0.04 2.34 1.80 1m3hA1 GLU 49 HG3 -0.83 0.05 0.05 -0.04 2.34 1.57 1m3hA1 GLN 50 H -0.09 0.31 0.05 -0.55 8.47 8.20 1m3hA1 GLN 50 HA -0.15 0.02 0.32 -0.75 4.36 3.80 1m3hA1 GLN 50 HB2 -0.26 0.01 0.03 -0.04 2.15 1.90 1m3hA1 GLN 50 HB3 -0.45 -0.04 -0.00 -0.04 2.02 1.50 1m3hA1 GLN 50 HG2 -0.12 0.06 0.03 -0.04 2.40 2.33 1m3hA1 GLN 50 HG3 -1.02 -0.03 -0.01 -0.04 2.39 1.29 1m3hA1 GLN 50 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 1m3hA1 GLN 50 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1m3hA1 SER 51 H -0.08 0.32 -0.13 -0.55 8.46 8.02 1m3hA1 SER 51 HA -0.08 0.18 0.74 -0.75 4.49 4.58 1m3hA1 SER 51 HB2 -0.11 -0.04 -0.07 -0.04 3.95 3.69 1m3hA1 SER 51 HB3 -0.16 0.01 0.01 -0.04 3.93 3.76 1m3hA1 PRO 52 HA -0.08 0.02 0.48 -0.51 4.44 4.35 1m3hA1 PRO 52 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1m3hA1 PRO 52 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1m3hA1 PRO 52 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 1m3hA1 PRO 52 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1m3hA1 PRO 52 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 1m3hA1 PRO 52 HD3 -0.05 0.17 0.12 -0.04 3.65 3.85 1m3hA1 ALA 53 H -0.09 0.14 0.21 -0.55 8.40 8.11 1m3hA1 ALA 53 HA 0.12 -0.02 0.35 -0.75 4.34 4.03 1m3hA1 ALA 53 HB3 0.07 0.05 0.08 -0.04 1.41 1.56 1m3hA1 HIS 54 H -0.03 0.57 -0.40 -0.55 8.41 8.01 1m3hA1 HIS 54 HA 0.21 0.32 1.03 -0.75 4.63 5.45 1m3hA1 HIS 54 HB2 0.03 -0.07 -0.03 -0.04 3.26 3.15 1m3hA1 HIS 54 HB3 0.23 0.01 -0.09 -0.04 3.20 3.30 1m3hA1 HIS 54 HD2 0.47 0.10 -0.17 -0.04 6.97 7.33 1m3hA1 HIS 54 HE1 -0.09 -0.02 -0.04 -0.04 7.75 7.56 1m3hA1 TRP 55 H 0.55 0.84 0.34 -0.55 7.97 9.15 1m3hA1 TRP 55 HA 0.30 0.31 1.09 -0.75 4.62 5.58 1m3hA1 TRP 55 HB2 0.23 -0.03 0.05 -0.04 3.23 3.43 1m3hA1 TRP 55 HB3 0.43 0.00 -0.14 -0.04 3.23 3.48 1m3hA1 TRP 55 HD1 0.07 0.16 -0.21 -0.04 7.22 7.20 1m3hA1 TRP 55 HE1 0.04 -0.06 -0.17 -0.04 10.20 9.97 1m3hA1 TRP 55 HE3 0.29 -0.01 -0.50 -0.04 7.59 7.33 1m3hA1 TRP 55 HZ2 0.06 -0.02 -0.06 -0.04 7.44 7.37 1m3hA1 TRP 55 HZ3 0.15 0.10 -0.20 -0.04 7.13 7.13 1m3hA1 TRP 55 HH2 0.08 0.07 -0.07 -0.04 7.19 7.23 1m3hA1 SER 56 H 0.46 0.70 0.47 -0.55 8.46 9.54 1m3hA1 SER 56 HA 0.55 0.42 1.33 -0.75 4.49 6.04 1m3hA1 SER 56 HB2 0.30 -0.05 0.16 -0.04 3.95 4.31 1m3hA1 SER 56 HB3 0.24 0.02 0.08 -0.04 3.93 4.23 1m3hA1 GLY 57 H -0.03 0.60 0.43 -0.55 8.43 8.88 1m3hA1 GLY 57 HA2 -0.17 0.10 0.50 -0.51 4.01 3.92 1m3hA1 GLY 57 HA3 -1.36 0.11 0.42 -0.51 4.01 2.66 1m3hA1 VAL 58 H -0.39 0.22 0.18 -0.55 8.24 7.70 1m3hA1 VAL 58 HA -0.05 0.29 0.84 -0.75 4.13 4.46 1m3hA1 VAL 58 HB -0.03 -0.02 0.13 -0.04 2.12 2.15 1m3hA1 VAL 58 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.68 1m3hA1 VAL 58 HG23 0.04 0.05 -0.15 -0.04 0.95 0.86 1m3hA1 LEU 59 H 0.24 0.84 0.26 -0.55 8.37 9.16 1m3hA1 LEU 59 HA -0.16 0.07 0.81 -0.75 4.35 4.32 1m3hA1 LEU 59 HB2 0.08 0.02 -0.28 -0.04 1.64 1.42 1m3hA1 LEU 59 HB3 -0.26 0.03 0.02 -0.04 1.64 1.39 1m3hA1 LEU 59 HG -0.92 -0.00 0.00 -0.04 1.64 0.67 1m3hA1 LEU 59 HD13 -0.35 0.00 -0.10 -0.04 0.93 0.44 1m3hA1 LEU 59 HD23 -0.35 0.03 -0.31 -0.04 0.89 0.22 1m3hA1 ALA 60 H -0.02 0.15 0.10 -0.55 8.40 8.09 1m3hA1 ALA 60 HA 0.06 0.01 0.35 -0.75 4.34 4.01 1m3hA1 ALA 60 HB3 0.11 0.06 0.02 -0.04 1.41 1.57 1m3hA1 ASP 61 H 0.07 0.01 -0.17 -0.55 8.40 7.77 1m3hA1 ASP 61 HA 0.06 -0.03 0.21 -0.75 4.63 4.11 1m3hA1 ASP 61 HB2 0.06 0.20 -0.13 -0.04 2.71 2.81 1m3hA1 ASP 61 HB3 0.05 0.03 0.16 -0.04 2.70 2.89 1m3hA1 GLN 62 H 0.16 0.29 -0.43 -0.55 8.47 7.95 1m3hA1 GLN 62 HA -0.04 0.18 0.79 -0.75 4.36 4.55 1m3hA1 GLN 62 HB2 0.07 0.05 -0.06 -0.04 2.15 2.17 1m3hA1 GLN 62 HB3 -0.25 0.02 0.01 -0.04 2.02 1.77 1m3hA1 GLN 62 HG2 -0.04 0.10 -0.04 -0.04 2.40 2.39 1m3hA1 GLN 62 HG3 0.05 0.08 -0.30 -0.04 2.39 2.18 1m3hA1 GLN 62 HE21 -0.07 -0.10 -0.05 -0.04 6.97 6.71 1m3hA1 GLN 62 HE22 0.10 0.06 -0.06 -0.04 7.69 7.75 1m3hA1 VAL 63 H -0.14 0.32 0.21 -0.55 8.24 8.08 1m3hA1 VAL 63 HA -0.08 0.20 0.83 -0.75 4.13 4.32 1m3hA1 VAL 63 HB -0.26 0.02 0.14 -0.04 2.12 1.97 1m3hA1 VAL 63 HG13 -0.73 -0.00 -0.15 -0.04 0.97 0.05 1m3hA1 VAL 63 HG23 -0.36 -0.01 -0.09 -0.04 0.95 0.45 1m3hA1 TRP 64 H 0.24 0.71 0.47 -0.55 7.97 8.84 1m3hA1 TRP 64 HA 0.10 0.26 1.09 -0.75 4.62 5.31 1m3hA1 TRP 64 HB2 0.36 -0.05 0.01 -0.04 3.23 3.51 1m3hA1 TRP 64 HB3 0.21 0.04 0.07 -0.04 3.23 3.51 1m3hA1 TRP 64 HD1 0.02 0.05 -0.11 -0.04 7.22 7.14 1m3hA1 TRP 64 HE1 0.01 0.20 -0.06 -0.04 10.20 10.32 1m3hA1 TRP 64 HE3 0.02 0.06 -0.07 -0.04 7.59 7.57 1m3hA1 TRP 64 HZ2 0.02 -0.01 -0.10 -0.04 7.44 7.31 1m3hA1 TRP 64 HZ3 0.01 -0.02 -0.24 -0.04 7.13 6.84 1m3hA1 TRP 64 HH2 0.02 -0.17 -0.36 -0.04 7.19 6.63 1m3hA1 THR 65 H 0.30 0.51 0.29 -0.55 8.28 8.84 1m3hA1 THR 65 HA 0.54 0.26 0.89 -0.75 4.39 5.32 1m3hA1 THR 65 HB 0.12 -0.05 -0.02 -0.04 4.32 4.33 1m3hA1 THR 65 HG23 0.64 0.04 -0.23 -0.04 1.22 1.62 1m3hA1 LEU 66 H 0.59 0.76 0.37 -0.55 8.37 9.55 1m3hA1 LEU 66 HA 0.52 0.36 1.13 -0.75 4.35 5.61 1m3hA1 LEU 66 HB2 0.30 -0.01 0.09 -0.04 1.64 1.98 1m3hA1 LEU 66 HB3 0.15 -0.03 -0.01 -0.04 1.64 1.71 1m3hA1 LEU 66 HG 0.08 0.02 -0.06 -0.04 1.64 1.63 1m3hA1 LEU 66 HD13 0.35 -0.00 -0.21 -0.04 0.93 1.03 1m3hA1 LEU 66 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1m3hA1 THR 67 H 0.28 0.68 0.38 -0.55 8.28 9.08 1m3hA1 THR 67 HA 0.09 0.18 0.71 -0.75 4.39 4.62 1m3hA1 THR 67 HB -0.51 -0.01 -0.17 -0.04 4.32 3.59 1m3hA1 THR 67 HG23 -0.42 -0.04 -0.17 -0.04 1.22 0.55 1m3hA1 GLN 68 H 0.01 0.24 0.28 -0.55 8.47 8.45 1m3hA1 GLN 68 HA 0.06 0.11 1.22 -0.75 4.36 4.99 1m3hA1 GLN 68 HB2 -0.07 0.32 0.22 -0.04 2.15 2.59 1m3hA1 GLN 68 HB3 -0.07 -0.08 -0.04 -0.04 2.02 1.78 1m3hA1 GLN 68 HG2 0.00 -0.12 0.14 -0.04 2.40 2.39 1m3hA1 GLN 68 HG3 -0.03 0.05 -0.09 -0.04 2.39 2.28 1m3hA1 GLN 68 HE21 -0.14 0.36 -0.06 -0.04 6.97 7.08 1m3hA1 GLN 68 HE22 -0.11 0.13 -0.07 -0.04 7.69 7.59 1m3hA1 THR 69 H 0.00 0.59 0.34 -0.55 8.28 8.67 1m3hA1 THR 69 HA 0.01 0.19 0.82 -0.75 4.39 4.67 1m3hA1 THR 69 HB 0.04 -0.13 0.21 -0.04 4.32 4.40 1m3hA1 THR 69 HG23 0.08 0.03 -0.06 -0.04 1.22 1.22 1m3hA1 GLU 70 H -0.01 0.14 0.18 -0.55 8.60 8.37 1m3hA1 GLU 70 HA -0.03 0.11 0.43 -0.75 4.29 4.05 1m3hA1 GLU 70 HB2 -0.02 0.04 0.17 -0.04 2.09 2.24 1m3hA1 GLU 70 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 1m3hA1 GLU 70 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1m3hA1 GLU 70 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.17 1m3hA1 GLU 71 H -0.03 -0.02 -0.10 -0.55 8.60 7.90 1m3hA1 GLU 71 HA -0.06 0.19 0.88 -0.75 4.29 4.55 1m3hA1 GLN 72 H -0.07 -0.06 -0.12 -0.55 8.47 7.67 1m3hA1 GLN 72 HA -0.15 0.28 1.13 -0.75 4.36 4.87 1m3hA1 GLN 72 HB2 -0.33 -0.08 -0.04 -0.04 2.15 1.66 1m3hA1 GLN 72 HB3 -0.44 0.03 -0.10 -0.04 2.02 1.47 1m3hA1 GLN 72 HG2 -0.06 -0.17 -0.37 -0.04 2.40 1.76 1m3hA1 GLN 72 HG3 -0.05 0.03 -0.13 -0.04 2.39 2.19 1m3hA1 GLN 72 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 1m3hA1 GLN 72 HE22 -0.05 -0.09 -0.28 -0.04 7.69 7.22 1m3hA1 LEU 73 H -0.20 0.51 0.23 -0.55 8.37 8.36 1m3hA1 LEU 73 HA -0.14 0.12 0.94 -0.75 4.35 4.50 1m3hA1 LEU 73 HB2 -0.20 0.06 -0.01 -0.04 1.64 1.44 1m3hA1 LEU 73 HB3 -0.15 0.04 0.16 -0.04 1.64 1.65 1m3hA1 LEU 73 HG -0.09 -0.00 -0.31 -0.04 1.64 1.21 1m3hA1 LEU 73 HD13 -0.18 0.01 -0.07 -0.04 0.93 0.65 1m3hA1 LEU 73 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.33 1m3hA1 HIS 74 H 0.02 0.72 0.39 -0.55 8.41 9.01 1m3hA1 HIS 74 HA 0.18 0.21 0.86 -0.75 4.63 5.14 1m3hA1 HIS 74 HB2 -0.07 0.05 0.10 -0.04 3.26 3.30 1m3hA1 HIS 74 HB3 0.10 0.01 -0.05 -0.04 3.20 3.21 1m3hA1 HIS 74 HD2 -0.11 -0.01 -0.21 -0.04 6.97 6.60 1m3hA1 HIS 74 HE1 -0.02 0.00 -0.13 -0.04 7.75 7.55 1m3hA1 CYS 75 H 0.45 0.64 0.43 -0.55 8.50 9.48 1m3hA1 CYS 75 HA 0.47 0.27 1.15 -0.75 4.58 5.72 1m3hA1 CYS 75 HB2 0.33 -0.03 0.04 -0.04 2.97 3.27 1m3hA1 CYS 75 HB3 0.48 -0.00 0.01 -0.04 2.97 3.41 1m3hA1 THR 76 H 0.13 0.46 0.37 -0.55 8.28 8.70 1m3hA1 THR 76 HA -0.44 0.27 0.87 -0.75 4.39 4.33 1m3hA1 THR 76 HB -2.73 -0.04 -0.25 -0.04 4.32 1.25 1m3hA1 THR 76 HG23 -0.92 0.02 -0.12 -0.04 1.22 0.16 1m3hA1 VAL 77 H -0.64 0.36 0.23 -0.55 8.24 7.64 1m3hA1 VAL 77 HA -0.88 0.28 1.11 -0.75 4.13 3.88 1m3hA1 VAL 77 HB -2.05 -0.05 -0.17 -0.04 2.12 -0.20 1m3hA1 VAL 77 HG13 -0.50 -0.01 -0.08 -0.04 0.97 0.33 1m3hA1 VAL 77 HG23 -1.17 0.00 -0.15 -0.04 0.95 -0.41 1m3hA1 TYR 78 H -0.32 0.67 0.24 -0.55 8.29 8.33 1m3hA1 TYR 78 HA -0.25 0.16 0.92 -0.75 4.56 4.64 1m3hA1 TYR 78 HB2 -0.26 -0.07 0.16 -0.04 3.06 2.85 1m3hA1 TYR 78 HB3 -0.19 0.02 0.02 -0.04 2.98 2.78 1m3hA1 TYR 78 HD2 -0.22 0.16 -0.19 -0.04 7.15 6.86 1m3hA1 TYR 78 HE2 -0.09 0.04 -0.26 -0.04 6.85 6.50 1m3hA1 ARG 79 H -0.14 0.23 0.00 -0.55 8.46 8.00 1m3hA1 ARG 79 HA -0.12 0.15 0.50 -0.75 4.34 4.11 1m3hA1 ARG 79 HB2 -0.09 0.10 0.02 -0.04 1.90 1.88 1m3hA1 ARG 79 HB3 -0.08 0.01 0.02 -0.04 1.80 1.71 1m3hA1 ARG 79 HG2 -0.19 -0.02 -0.14 -0.04 1.67 1.28 1m3hA1 ARG 79 HG3 -0.21 0.03 -0.12 -0.04 1.67 1.32 1m3hA1 ARG 79 HD2 -0.10 0.06 -0.08 -0.04 3.22 3.06 1m3hA1 ARG 79 HD3 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1m3hA1 SER 83 HA -0.03 -0.08 0.21 -0.75 4.49 3.83 1m3hA1 SER 83 HB2 -0.04 -0.02 0.02 -0.04 3.95 3.87 1m3hA1 SER 83 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.85 1m3hA1 GLN 84 H -0.03 0.04 0.08 -0.55 8.47 8.01 1m3hA1 GLN 84 HA -0.03 0.03 0.49 -0.75 4.36 4.10 1m3hA1 ALA 85 H -0.04 0.07 0.22 -0.55 8.40 8.10 1m3hA1 ALA 85 HA -0.10 0.04 0.50 -0.75 4.34 4.03 1m3hA1 ALA 85 HB3 -0.07 0.00 0.15 -0.04 1.41 1.46 1m3hA1 SER 86 H -0.13 0.24 0.29 -0.55 8.46 8.32 1m3hA1 SER 86 HA -0.06 0.10 0.69 -0.75 4.49 4.47 1m3hA1 SER 86 HB2 -0.04 -0.08 0.13 -0.04 3.95 3.92 1m3hA1 SER 86 HB3 -0.05 0.02 -0.18 -0.04 3.93 3.68 1m3hA1 ARG 87 H -0.04 0.07 0.16 -0.55 8.46 8.10 1m3hA1 ARG 87 HA -0.10 0.30 0.42 -0.75 4.34 4.21 1m3hA1 PRO 88 HA -0.08 0.03 0.47 -0.51 4.44 4.36 1m3hA1 PRO 88 HB2 0.21 0.00 -0.08 -0.04 2.28 2.36 1m3hA1 PRO 88 HB3 0.25 -0.05 -0.03 -0.04 2.02 2.15 1m3hA1 PRO 88 HG2 0.23 0.04 -0.23 -0.04 2.03 2.03 1m3hA1 PRO 88 HG3 -0.22 -0.03 -0.04 -0.04 2.03 1.69 1m3hA1 PRO 88 HD2 0.06 0.04 0.07 -0.04 3.68 3.81 1m3hA1 PRO 88 HD3 -0.13 0.40 0.29 -0.04 3.65 4.17 1m3hA1 THR 89 H 0.05 0.03 0.16 -0.55 8.28 7.97 1m3hA1 THR 89 HA 0.04 0.29 0.70 -0.75 4.39 4.67 1m3hA1 THR 89 HB 0.03 0.04 0.17 -0.04 4.32 4.52 1m3hA1 THR 89 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1m3hA1 PRO 90 HA 0.06 0.13 0.41 -0.51 4.44 4.53 1m3hA1 PRO 90 HB2 0.04 -0.00 0.06 -0.04 2.28 2.33 1m3hA1 PRO 90 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 1m3hA1 PRO 90 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 1m3hA1 PRO 90 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1m3hA1 PRO 90 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1m3hA1 PRO 90 HD3 0.04 0.24 0.23 -0.04 3.65 4.12 1m3hA1 ASP 91 H 0.06 0.12 -0.21 -0.55 8.40 7.82 1m3hA1 ASP 91 HA 0.06 0.12 0.46 -0.75 4.63 4.52 1m3hA1 ASP 91 HB2 0.06 -0.04 0.05 -0.04 2.71 2.74 1m3hA1 ASP 91 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 1m3hA1 GLU 92 H 0.12 0.04 -0.17 -0.55 8.60 8.04 1m3hA1 GLU 92 HA 0.24 0.09 0.38 -0.75 4.29 4.25 1m3hA1 GLU 92 HB2 0.24 0.02 0.15 -0.04 2.09 2.45 1m3hA1 GLU 92 HB3 0.51 0.08 -0.01 -0.04 1.99 2.53 1m3hA1 GLU 92 HG2 0.12 0.08 0.02 -0.04 2.34 2.52 1m3hA1 GLU 92 HG3 0.08 -0.10 0.07 -0.04 2.34 2.35 1m3hA1 LEU 93 H 0.18 0.61 -0.21 -0.55 8.37 8.40 1m3hA1 LEU 93 HA 0.08 0.03 0.29 -0.75 4.35 3.99 1m3hA1 LEU 93 HB2 0.09 0.07 0.04 -0.04 1.64 1.80 1m3hA1 LEU 93 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 1m3hA1 LEU 93 HG 0.18 0.05 -0.21 -0.04 1.64 1.62 1m3hA1 LEU 93 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1m3hA1 LEU 93 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.91 1m3hA1 GLU 94 H 0.07 0.38 -0.42 -0.55 8.60 8.09 1m3hA1 GLU 94 HA 0.03 -0.01 0.40 -0.75 4.29 3.96 1m3hA1 GLU 94 HB2 0.05 0.16 0.24 -0.04 2.09 2.50 1m3hA1 GLU 94 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 1m3hA1 GLU 94 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1m3hA1 GLU 94 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 1m3hA1 ALA 95 H 0.06 0.45 -0.32 -0.55 8.40 8.05 1m3hA1 ALA 95 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 1m3hA1 ALA 95 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 1m3hA1 VAL 96 H -0.12 0.35 -0.35 -0.55 8.24 7.57 1m3hA1 VAL 96 HA -0.14 0.02 0.44 -0.75 4.13 3.69 1m3hA1 VAL 96 HB -0.12 0.21 0.14 -0.04 2.12 2.30 1m3hA1 VAL 96 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1m3hA1 VAL 96 HG23 -0.93 0.02 -0.05 -0.04 0.95 -0.05 1m3hA1 ARG 97 H 0.01 0.54 -0.03 -0.55 8.46 8.42 1m3hA1 ARG 97 HA 0.08 0.02 0.29 -0.75 4.34 3.97 1m3hA1 ARG 97 HB2 0.03 0.12 0.15 -0.04 1.90 2.17 1m3hA1 ARG 97 HB3 0.03 -0.08 -0.00 -0.04 1.80 1.71 1m3hA1 ARG 97 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.61 1m3hA1 ARG 97 HG3 0.01 0.17 -0.05 -0.04 1.67 1.76 1m3hA1 ARG 97 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1m3hA1 ARG 97 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1m3hA1 LYS 98 H 0.05 0.58 -0.27 -0.55 8.42 8.23 1m3hA1 LYS 98 HA 0.05 -0.02 0.48 -0.75 4.32 4.07 1m3hA1 LYS 98 HB2 0.04 -0.02 0.07 -0.04 1.87 1.93 1m3hA1 LYS 98 HB3 0.05 0.09 0.13 -0.04 1.79 2.03 1m3hA1 LYS 98 HG2 0.05 0.06 -0.19 -0.04 1.46 1.34 1m3hA1 LYS 98 HG3 0.04 -0.05 0.05 -0.04 1.46 1.47 1m3hA1 LYS 98 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1m3hA1 LYS 98 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1m3hA1 LYS 98 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1m3hA1 LYS 98 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1m3hA1 TYR 99 H 0.12 0.47 -0.18 -0.55 8.29 8.15 1m3hA1 TYR 99 HA -0.12 0.11 0.52 -0.75 4.56 4.30 1m3hA1 TYR 99 HB2 -0.14 0.07 0.19 -0.04 3.06 3.13 1m3hA1 TYR 99 HB3 -0.27 0.12 0.17 -0.04 2.98 2.96 1m3hA1 TYR 99 HD2 -0.63 0.08 -0.02 -0.04 7.15 6.54 1m3hA1 TYR 99 HE2 -0.33 -0.05 -0.08 -0.04 6.85 6.34 1m3hA1 PHE 100 H 0.15 0.46 -0.27 -0.55 8.34 8.12 1m3hA1 PHE 100 HA -0.25 0.12 0.67 -0.75 4.62 4.41 1m3hA1 PHE 100 HB2 -0.07 0.03 -0.02 -0.04 3.15 3.05 1m3hA1 PHE 100 HB3 -0.10 0.01 0.03 -0.04 3.06 2.95 1m3hA1 PHE 100 HD2 -0.15 0.13 -0.10 -0.04 7.28 7.13 1m3hA1 PHE 100 HE2 -0.27 -0.04 -0.11 -0.04 7.38 6.91 1m3hA1 PHE 100 HZ -0.52 -0.04 -0.12 -0.04 7.32 6.60 1m3hA1 GLN 101 H 0.03 0.34 -0.54 -0.55 8.47 7.75 1m3hA1 GLN 101 HA 0.09 -0.03 0.40 -0.75 4.36 4.07 1m3hA1 GLN 101 HB2 0.39 0.06 0.17 -0.04 2.15 2.72 1m3hA1 GLN 101 HB3 0.23 -0.12 0.17 -0.04 2.02 2.26 1m3hA1 GLN 101 HG2 0.03 0.14 -0.00 -0.04 2.40 2.52 1m3hA1 GLN 101 HG3 -0.03 0.20 -0.29 -0.04 2.39 2.23 1m3hA1 GLN 101 HE21 0.09 -0.06 -0.19 -0.04 6.97 6.77 1m3hA1 GLN 101 HE22 -0.19 0.19 -0.64 -0.04 7.69 7.01 1m3hA1 LEU 102 H 0.09 0.52 -0.13 -0.55 8.37 8.31 1m3hA1 LEU 102 HA 0.06 0.21 0.33 -0.75 4.35 4.19 1m3hA1 LEU 102 HB2 0.03 -0.07 0.02 -0.04 1.64 1.58 1m3hA1 LEU 102 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 1m3hA1 LEU 102 HG 0.08 0.01 -0.04 -0.04 1.64 1.65 1m3hA1 LEU 102 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1m3hA1 LEU 102 HD23 -0.03 0.05 -0.10 -0.04 0.89 0.77 1m3hA1 ASP 103 H 0.05 0.02 -0.65 -0.55 8.40 7.27 1m3hA1 ASP 103 HA -0.01 0.08 0.54 -0.75 4.63 4.50 1m3hA1 ASP 103 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 1m3hA1 ASP 103 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.57 1m3hA1 VAL 104 H 0.06 0.36 -0.05 -0.55 8.24 8.06 1m3hA1 VAL 104 HA -0.14 -0.03 0.52 -0.75 4.13 3.72 1m3hA1 VAL 104 HB 0.13 0.23 0.21 -0.04 2.12 2.65 1m3hA1 VAL 104 HG13 -0.68 -0.03 -0.15 -0.04 0.97 0.07 1m3hA1 VAL 104 HG23 -0.04 -0.03 0.05 -0.04 0.95 0.89 1m3hA1 THR 105 H -0.16 0.12 0.20 -0.55 8.28 7.89 1m3hA1 THR 105 HA -0.07 0.15 0.55 -0.75 4.39 4.26 1m3hA1 THR 105 HB -0.16 -0.09 0.20 -0.04 4.32 4.23 1m3hA1 THR 105 HG23 -0.10 -0.06 0.00 -0.04 1.22 1.03 1m3hA1 LEU 106 H -0.05 0.29 0.23 -0.55 8.37 8.30 1m3hA1 LEU 106 HA -0.02 0.09 0.44 -0.75 4.35 4.11 1m3hA1 LEU 106 HB2 0.04 0.20 0.17 -0.04 1.64 2.01 1m3hA1 LEU 106 HB3 -0.13 0.03 0.09 -0.04 1.64 1.59 1m3hA1 LEU 106 HG 0.04 -0.10 0.03 -0.04 1.64 1.57 1m3hA1 LEU 106 HD13 0.47 0.04 0.00 -0.04 0.93 1.41 1m3hA1 LEU 106 HD23 0.07 0.10 -0.27 -0.04 0.89 0.75 1m3hA1 ALA 107 H -0.11 0.10 -0.08 -0.55 8.40 7.76 1m3hA1 ALA 107 HA -0.09 0.13 0.40 -0.75 4.34 4.03 1m3hA1 ALA 107 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 1m3hA1 GLN 108 H -0.14 0.09 -0.32 -0.55 8.47 7.56 1m3hA1 GLN 108 HA -0.11 0.06 0.41 -0.75 4.36 3.96 1m3hA1 GLN 108 HB2 -0.23 0.17 0.12 -0.04 2.15 2.17 1m3hA1 GLN 108 HB3 -0.21 0.02 -0.01 -0.04 2.02 1.78 1m3hA1 GLN 108 HG2 -0.13 -0.08 0.03 -0.04 2.40 2.18 1m3hA1 GLN 108 HG3 -0.15 0.03 0.05 -0.04 2.39 2.28 1m3hA1 GLN 108 HE21 -0.13 0.01 -0.02 -0.04 6.97 6.80 1m3hA1 GLN 108 HE22 -0.11 -0.01 -0.02 -0.04 7.69 7.51 1m3hA1 LEU 109 H -0.32 0.34 -0.17 -0.55 8.37 7.67 1m3hA1 LEU 109 HA -0.83 0.03 0.46 -0.75 4.35 3.26 1m3hA1 LEU 109 HB2 -0.55 0.08 0.15 -0.04 1.64 1.28 1m3hA1 LEU 109 HB3 -2.15 -0.00 -0.02 -0.04 1.64 -0.57 1m3hA1 LEU 109 HG -0.60 0.08 0.03 -0.04 1.64 1.11 1m3hA1 LEU 109 HD13 -0.52 0.00 -0.07 -0.04 0.93 0.30 1m3hA1 LEU 109 HD23 -0.96 -0.01 -0.01 -0.04 0.89 -0.13 1m3hA1 TYR 110 H 0.01 0.71 -0.02 -0.55 8.29 8.45 1m3hA1 TYR 110 HA 0.20 0.01 0.35 -0.75 4.56 4.37 1m3hA1 TYR 110 HB2 0.03 0.09 0.16 -0.04 3.06 3.30 1m3hA1 TYR 110 HB3 0.17 -0.02 -0.07 -0.04 2.98 3.02 1m3hA1 TYR 110 HD2 0.15 -0.00 -0.00 -0.04 7.15 7.25 1m3hA1 TYR 110 HE2 0.25 0.19 -0.03 -0.04 6.85 7.21 1m3hA1 HIS 111 H 0.09 0.47 -0.33 -0.55 8.41 8.09 1m3hA1 HIS 111 HA 0.05 0.00 0.33 -0.75 4.63 4.27 1m3hA1 HIS 111 HB2 -0.02 0.02 0.12 -0.04 3.26 3.33 1m3hA1 HIS 111 HB3 -0.08 0.16 0.19 -0.04 3.20 3.43 1m3hA1 HIS 111 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.84 1m3hA1 HIS 111 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1m3hA1 HIS 112 H -0.07 0.47 -0.08 -0.55 8.41 8.19 1m3hA1 HIS 112 HA -0.23 -0.02 0.39 -0.75 4.63 4.02 1m3hA1 HIS 112 HB2 -0.17 -0.03 0.14 -0.04 3.26 3.16 1m3hA1 HIS 112 HB3 -0.47 0.10 0.21 -0.04 3.20 2.99 1m3hA1 HIS 112 HD2 -0.05 0.04 -0.03 -0.04 6.97 6.88 1m3hA1 HIS 112 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1m3hA1 TRP 113 H -0.46 0.65 -0.03 -0.55 7.97 7.58 1m3hA1 TRP 113 HA -0.38 0.06 0.41 -0.75 4.62 3.95 1m3hA1 TRP 113 HB2 -1.20 0.05 0.07 -0.04 3.23 2.12 1m3hA1 TRP 113 HB3 -1.51 -0.08 -0.01 -0.04 3.23 1.59 1m3hA1 TRP 113 HD1 -0.13 0.10 0.03 -0.04 7.22 7.19 1m3hA1 TRP 113 HE1 -0.01 -0.07 -0.15 -0.04 10.20 9.92 1m3hA1 TRP 113 HE3 -0.94 0.01 -0.11 -0.04 7.59 6.52 1m3hA1 TRP 113 HZ2 0.03 0.05 -0.00 -0.04 7.44 7.47 1m3hA1 TRP 113 HZ3 -0.05 0.08 -0.11 -0.04 7.13 7.01 1m3hA1 TRP 113 HH2 0.27 0.01 -0.17 -0.04 7.19 7.26 1m3hA1 GLY 114 H 0.03 0.72 -0.20 -0.55 8.43 8.44 1m3hA1 GLY 114 HA2 0.30 -0.04 0.34 -0.51 4.01 4.09 1m3hA1 GLY 114 HA3 0.16 0.06 0.27 -0.51 4.01 3.98 1m3hA1 SER 115 H -0.18 0.57 -0.15 -0.55 8.46 8.14 1m3hA1 SER 115 HA -0.07 -0.04 0.36 -0.75 4.49 3.99 1m3hA1 SER 115 HB2 -0.20 0.14 0.16 -0.04 3.95 4.00 1m3hA1 SER 115 HB3 -0.10 -0.10 0.02 -0.04 3.93 3.70 1m3hA1 VAL 116 H -0.14 0.49 -0.11 -0.55 8.24 7.94 1m3hA1 VAL 116 HA -0.00 0.08 0.75 -0.75 4.13 4.19 1m3hA1 VAL 116 HB -0.01 -0.02 0.19 -0.04 2.12 2.24 1m3hA1 VAL 116 HG13 -0.14 -0.01 0.02 -0.04 0.97 0.80 1m3hA1 VAL 116 HG23 -0.03 0.06 0.04 -0.04 0.95 0.98 1m3hA1 ASP 117 H 0.11 0.39 -0.41 -0.55 8.40 7.94 1m3hA1 ASP 117 HA 0.19 0.10 0.91 -0.75 4.63 5.08 1m3hA1 ASP 117 HB2 0.36 0.14 -0.17 -0.04 2.71 3.00 1m3hA1 ASP 117 HB3 0.42 0.11 0.13 -0.04 2.70 3.32 1m3hA1 SER 118 H 0.13 0.23 0.06 -0.55 8.46 8.32 1m3hA1 SER 118 HA 0.10 0.14 0.39 -0.75 4.49 4.36 1m3hA1 SER 118 HB2 0.07 0.07 0.13 -0.04 3.95 4.17 1m3hA1 SER 118 HB3 0.09 -0.02 0.12 -0.04 3.93 4.08 1m3hA1 HIS 119 H 0.22 0.10 -0.23 -0.55 8.41 7.95 1m3hA1 HIS 119 HA 0.01 0.07 0.48 -0.75 4.63 4.44 1m3hA1 HIS 119 HB2 -0.14 0.07 0.09 -0.04 3.26 3.24 1m3hA1 HIS 119 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 1m3hA1 HIS 119 HD2 -0.09 0.00 0.04 -0.04 6.97 6.88 1m3hA1 HIS 119 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.62 1m3hA1 PHE 120 H 0.43 0.14 -0.17 -0.55 8.34 8.19 1m3hA1 PHE 120 HA 0.01 -0.00 0.32 -0.75 4.62 4.19 1m3hA1 PHE 120 HB2 0.27 -0.04 0.02 -0.04 3.15 3.37 1m3hA1 PHE 120 HB3 0.14 0.24 -0.03 -0.04 3.06 3.36 1m3hA1 PHE 120 HD2 -0.23 0.02 -0.26 -0.04 7.28 6.77 1m3hA1 PHE 120 HE2 -0.50 0.04 0.00 -0.04 7.38 6.88 1m3hA1 PHE 120 HZ -0.65 0.03 -0.02 -0.04 7.32 6.64 1m3hA1 GLN 121 H 0.22 0.56 -0.25 -0.55 8.47 8.44 1m3hA1 GLN 121 HA 0.16 -0.02 0.31 -0.75 4.36 4.05 1m3hA1 GLN 121 HB2 0.13 0.19 0.13 -0.04 2.15 2.56 1m3hA1 GLN 121 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1m3hA1 GLN 121 HG2 0.07 -0.05 -0.09 -0.04 2.40 2.29 1m3hA1 GLN 121 HG3 0.12 -0.05 0.00 -0.04 2.39 2.42 1m3hA1 GLN 121 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 1m3hA1 GLN 121 HE22 0.07 -0.04 -0.06 -0.04 7.69 7.61 1m3hA1 GLU 122 H -0.05 0.42 -0.12 -0.55 8.60 8.30 1m3hA1 GLU 122 HA -0.03 -0.02 0.38 -0.75 4.29 3.86 1m3hA1 VAL 123 H -0.34 0.44 -0.02 -0.55 8.24 7.77 1m3hA1 VAL 123 HA -0.09 -0.01 0.35 -0.75 4.13 3.64 1m3hA1 VAL 123 HB -0.43 0.06 0.10 -0.04 2.12 1.80 1m3hA1 VAL 123 HG13 -0.27 -0.00 -0.21 -0.04 0.97 0.44 1m3hA1 VAL 123 HG23 -0.36 -0.01 0.01 -0.04 0.95 0.55 1m3hA1 ALA 124 H -0.45 0.77 -0.13 -0.55 8.40 8.03 1m3hA1 ALA 124 HA -0.16 0.01 0.27 -0.75 4.34 3.70 1m3hA1 ALA 124 HB3 -0.40 -0.00 0.01 -0.04 1.41 0.98 1m3hA1 GLN 125 H -0.00 0.54 -0.21 -0.55 8.47 8.25 1m3hA1 GLN 125 HA 0.06 -0.07 0.33 -0.75 4.36 3.93 1m3hA1 LYS 126 H 0.07 0.42 -0.29 -0.55 8.42 8.07 1m3hA1 LYS 126 HA -0.12 0.02 0.59 -0.75 4.32 4.06 1m3hA1 LYS 126 HB2 0.11 0.09 -0.01 -0.04 1.87 2.01 1m3hA1 LYS 126 HB3 -0.20 -0.09 0.11 -0.04 1.79 1.57 1m3hA1 LYS 126 HG2 0.00 -0.10 -0.01 -0.04 1.46 1.31 1m3hA1 LYS 126 HG3 0.06 0.18 0.10 -0.04 1.46 1.75 1m3hA1 LYS 126 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.63 1m3hA1 LYS 126 HD3 0.22 0.05 0.02 -0.04 1.68 1.93 1m3hA1 LYS 126 HE2 0.11 -0.03 -0.00 -0.04 2.99 3.02 1m3hA1 LYS 126 HE3 0.09 0.03 0.01 -0.04 2.99 3.09 1m3hA1 PHE 127 H 0.21 0.45 -0.25 -0.55 8.34 8.20 1m3hA1 PHE 127 HA 0.01 0.15 0.96 -0.75 4.62 4.99 1m3hA1 PHE 127 HB2 -0.04 -0.01 0.07 -0.04 3.15 3.13 1m3hA1 PHE 127 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 1m3hA1 PHE 127 HD2 -0.03 0.07 -0.11 -0.04 7.28 7.17 1m3hA1 PHE 127 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.27 1m3hA1 PHE 127 HZ -0.01 0.04 0.00 -0.04 7.32 7.31 1m3hA1 GLN 128 H 0.01 0.12 -0.12 -0.55 8.47 7.94 1m3hA1 GLN 128 HA 0.03 0.09 0.56 -0.75 4.36 4.28 1m3hA1 GLY 129 H -0.28 0.20 0.04 -0.55 8.43 7.83 1m3hA1 GLY 129 HA2 -0.08 0.03 -0.32 -0.51 4.01 3.13 1m3hA1 GLY 129 HA3 -0.05 0.11 0.12 -0.51 4.01 3.67 1m3hA1 VAL 130 H 0.24 0.18 -0.30 -0.55 8.24 7.81 1m3hA1 VAL 130 HA 0.04 0.07 0.63 -0.75 4.13 4.12 1m3hA1 VAL 130 HB 0.23 -0.04 0.06 -0.04 2.12 2.34 1m3hA1 VAL 130 HG13 0.02 0.03 -0.30 -0.04 0.97 0.67 1m3hA1 VAL 130 HG23 0.13 0.03 -0.18 -0.04 0.95 0.90 1m3hA1 ARG 131 H -0.03 0.20 0.11 -0.55 8.46 8.19 1m3hA1 ARG 131 HA 0.11 0.14 0.73 -0.75 4.34 4.57 1m3hA1 ARG 131 HB2 0.08 0.03 0.05 -0.04 1.90 2.01 1m3hA1 ARG 131 HB3 0.19 0.02 -0.18 -0.04 1.80 1.78 1m3hA1 ARG 131 HG2 0.01 0.01 -0.07 -0.04 1.67 1.57 1m3hA1 ARG 131 HG3 -0.06 -0.08 -0.28 -0.04 1.67 1.21 1m3hA1 ARG 131 HD2 0.11 -0.16 -0.06 -0.04 3.22 3.07 1m3hA1 ARG 131 HD3 0.09 0.24 -0.09 -0.04 3.22 3.42 1m3hA1 LEU 132 H -1.47 0.15 0.08 -0.55 8.37 6.59 1m3hA1 LEU 132 HA -0.55 0.11 0.85 -0.75 4.35 4.00 1m3hA1 LEU 132 HB2 -2.55 -0.07 0.08 -0.04 1.64 -0.95 1m3hA1 LEU 132 HB3 -0.78 0.18 -0.12 -0.04 1.64 0.87 1m3hA1 LEU 132 HG -0.97 0.00 -0.13 -0.04 1.64 0.50 1m3hA1 LEU 132 HD13 -0.40 0.01 -0.08 -0.04 0.93 0.42 1m3hA1 LEU 132 HD23 -0.68 0.00 -0.22 -0.04 0.89 -0.05 1m3hA1 LEU 133 H -0.40 0.06 0.14 -0.55 8.37 7.62 1m3hA1 LEU 133 HA -0.59 0.22 0.59 -0.75 4.35 3.80 1m3hA1 LEU 133 HB2 -0.39 -0.08 0.10 -0.04 1.64 1.23 1m3hA1 LEU 133 HB3 -0.62 -0.01 -0.13 -0.04 1.64 0.84 1m3hA1 LEU 133 HG -1.49 0.01 -0.08 -0.04 1.64 0.03 1m3hA1 LEU 133 HD13 -0.69 0.02 -0.13 -0.04 0.93 0.09 1m3hA1 LEU 133 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.46 1m3hA1 ARG 134 H -0.46 0.72 0.29 -0.55 8.46 8.46 1m3hA1 ARG 134 HA -0.12 0.17 0.78 -0.75 4.34 4.42 1m3hA1 GLN 135 H -0.09 0.83 0.21 -0.55 8.47 8.88 1m3hA1 GLN 135 HA 0.11 0.05 0.68 -0.75 4.36 4.44 1m3hA1 GLN 135 HB2 0.00 0.10 -0.12 -0.04 2.15 2.09 1m3hA1 GLN 135 HB3 0.05 -0.14 -0.01 -0.04 2.02 1.87 1m3hA1 GLN 135 HG2 0.04 -0.08 -0.16 -0.04 2.40 2.16 1m3hA1 GLN 135 HG3 -0.12 0.17 -0.20 -0.04 2.39 2.21 1m3hA1 GLN 135 HE21 0.10 0.12 -0.04 -0.04 6.97 7.10 1m3hA1 GLN 135 HE22 0.10 -0.10 -0.07 -0.04 7.69 7.57 1m3hA1 ASP 136 H 0.06 0.06 0.16 -0.55 8.40 8.13 1m3hA1 ASP 136 HA 0.02 0.22 0.55 -0.75 4.63 4.66 1m3hA1 ASP 136 HB2 0.04 0.08 0.16 -0.04 2.71 2.94 1m3hA1 ASP 136 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.73 1m3hA1 PRO 137 HA -0.04 0.12 0.30 -0.51 4.44 4.32 1m3hA1 PRO 137 HB2 -0.00 -0.10 0.04 -0.04 2.28 2.17 1m3hA1 PRO 137 HB3 -0.06 0.08 -0.05 -0.04 2.02 1.95 1m3hA1 PRO 137 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1m3hA1 PRO 137 HG3 -0.03 0.27 0.05 -0.04 2.03 2.27 1m3hA1 PRO 137 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 1m3hA1 PRO 137 HD3 0.01 0.30 0.31 -0.04 3.65 4.22 1m3hA1 ILE 138 H 0.02 0.12 -0.15 -0.55 8.25 7.69 1m3hA1 ILE 138 HA 0.10 0.09 0.35 -0.75 4.18 3.98 1m3hA1 ILE 138 HB 0.10 -0.04 0.06 -0.04 1.89 1.97 1m3hA1 ILE 138 HG12 0.10 -0.03 0.05 -0.04 1.49 1.56 1m3hA1 ILE 138 HG13 0.15 -0.00 0.03 -0.04 1.21 1.35 1m3hA1 ILE 138 HG23 0.42 0.03 -0.23 -0.04 0.93 1.11 1m3hA1 ILE 138 HD13 0.24 0.01 -0.03 -0.04 0.88 1.05 1m3hA1 GLU 139 H -0.21 0.08 -0.13 -0.55 8.60 7.80 1m3hA1 GLU 139 HA -2.28 0.09 0.36 -0.75 4.29 1.71 1m3hA1 GLU 139 HB2 -0.82 0.00 0.11 -0.04 2.09 1.33 1m3hA1 GLU 139 HB3 -0.29 -0.01 0.12 -0.04 1.99 1.77 1m3hA1 GLU 139 HG2 -0.16 0.05 -0.26 -0.04 2.34 1.93 1m3hA1 GLU 139 HG3 -0.54 -0.01 -0.03 -0.04 2.34 1.72 1m3hA1 CYS 140 H -0.10 0.49 -0.38 -0.55 8.50 7.96 1m3hA1 CYS 140 HA 0.11 0.04 0.33 -0.75 4.58 4.30 1m3hA1 CYS 140 HB2 0.03 0.04 -0.13 -0.04 2.97 2.87 1m3hA1 CYS 140 HB3 0.02 0.09 -0.06 -0.04 2.97 2.97 1m3hA1 LEU 141 H -0.04 0.55 -0.11 -0.55 8.37 8.22 1m3hA1 LEU 141 HA -0.05 0.01 0.35 -0.75 4.35 3.91 1m3hA1 LEU 141 HB2 -0.15 0.01 0.06 -0.04 1.64 1.52 1m3hA1 LEU 141 HB3 -0.25 0.04 0.19 -0.04 1.64 1.58 1m3hA1 LEU 141 HG -0.94 0.01 -0.37 -0.04 1.64 0.30 1m3hA1 LEU 141 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.63 1m3hA1 LEU 141 HD23 -0.32 -0.02 -0.09 -0.04 0.89 0.42 1m3hA1 PHE 142 H 0.08 0.56 -0.07 -0.55 8.34 8.36 1m3hA1 PHE 142 HA 0.11 0.06 0.44 -0.75 4.62 4.48 1m3hA1 PHE 142 HB2 0.42 0.07 0.03 -0.04 3.15 3.63 1m3hA1 PHE 142 HB3 0.21 -0.02 -0.04 -0.04 3.06 3.17 1m3hA1 PHE 142 HD2 0.15 0.06 -0.04 -0.04 7.28 7.41 1m3hA1 PHE 142 HE2 0.09 0.01 -0.04 -0.04 7.38 7.41 1m3hA1 PHE 142 HZ 0.08 -0.03 -0.19 -0.04 7.32 7.13 1m3hA1 SER 143 H 0.12 0.65 -0.14 -0.55 8.46 8.54 1m3hA1 SER 143 HA 0.03 0.02 0.39 -0.75 4.49 4.18 1m3hA1 SER 143 HB2 -0.09 0.06 0.12 -0.04 3.95 4.01 1m3hA1 SER 143 HB3 -0.12 -0.06 -0.03 -0.04 3.93 3.67 1m3hA1 PHE 144 H 0.13 0.58 -0.22 -0.55 8.34 8.28 1m3hA1 PHE 144 HA 0.04 0.04 0.47 -0.75 4.62 4.41 1m3hA1 PHE 144 HB2 0.01 0.25 0.10 -0.04 3.15 3.46 1m3hA1 PHE 144 HB3 0.02 -0.14 0.04 -0.04 3.06 2.94 1m3hA1 PHE 144 HD2 0.07 0.04 0.01 -0.04 7.28 7.36 1m3hA1 PHE 144 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 1m3hA1 PHE 144 HZ -0.06 0.20 0.15 -0.04 7.32 7.56 1m3hA1 ILE 145 H 0.11 0.39 -0.34 -0.55 8.25 7.86 1m3hA1 ILE 145 HA 0.08 0.04 0.45 -0.75 4.18 4.00 1m3hA1 ILE 145 HB 0.12 0.05 0.12 -0.04 1.89 2.14 1m3hA1 ILE 145 HG12 -0.00 -0.00 -0.18 -0.04 1.49 1.26 1m3hA1 ILE 145 HG13 -0.05 0.08 -0.10 -0.04 1.21 1.10 1m3hA1 ILE 145 HG23 0.22 -0.03 -0.22 -0.04 0.93 0.86 1m3hA1 ILE 145 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.55 1m3hA1 CYS 146 H 0.04 0.41 -0.53 -0.55 8.50 7.87 1m3hA1 CYS 146 HA 0.01 0.02 0.46 -0.75 4.58 4.31 1m3hA1 CYS 146 HB2 -0.14 0.36 0.17 -0.04 2.97 3.32 1m3hA1 CYS 146 HB3 -0.12 -0.11 0.06 -0.04 2.97 2.76 1m3hA1 SER 147 H 0.03 0.23 -0.44 -0.55 8.46 7.72 1m3hA1 SER 147 HA -0.04 0.08 0.41 -0.75 4.49 4.18 1m3hA1 SER 147 HB2 0.21 -0.08 0.02 -0.04 3.95 4.06 1m3hA1 SER 147 HB3 -0.01 0.03 0.01 -0.04 3.93 3.93 1m3hA1 SER 148 H 0.11 0.30 -0.28 -0.55 8.46 8.05 1m3hA1 SER 148 HA 0.13 -0.12 0.37 -0.75 4.49 4.11 1m3hA1 SER 148 HB2 0.16 -0.12 0.03 -0.04 3.95 3.97 1m3hA1 SER 148 HB3 0.13 0.05 0.13 -0.04 3.93 4.20 1m3hA1 ASN 149 H 0.12 0.02 0.20 -0.55 8.53 8.32 1m3hA1 ASN 149 HA 0.10 -0.07 0.37 -0.75 4.76 4.42 1m3hA1 ASN 149 HB2 0.13 -0.09 0.01 -0.04 2.88 2.89 1m3hA1 ASN 149 HB3 0.24 0.18 -0.12 -0.04 2.79 3.05 1m3hA1 ASN 149 HD21 0.13 -0.03 0.06 -0.04 7.03 7.15 1m3hA1 ASN 149 HD22 0.28 0.01 0.06 -0.04 7.74 8.05 1m3hA1 ASN 150 H 0.10 0.25 0.03 -0.55 8.53 8.37 1m3hA1 ASN 150 HA 0.06 -0.01 0.59 -0.75 4.76 4.64 1m3hA1 ASN 150 HB2 0.02 0.25 -0.48 -0.04 2.88 2.63 1m3hA1 ASN 150 HB3 0.03 0.13 -0.27 -0.04 2.79 2.63 1m3hA1 ASN 150 HD21 -0.05 -0.15 -0.09 -0.04 7.03 6.70 1m3hA1 ASN 150 HD22 -0.05 0.30 -0.04 -0.04 7.74 7.90 1m3hA1 ASN 151 H 0.06 0.10 0.18 -0.55 8.53 8.32 1m3hA1 ASN 151 HA 0.12 0.24 0.88 -0.75 4.76 5.25 1m3hA1 ASN 151 HB2 0.09 -0.03 0.14 -0.04 2.88 3.04 1m3hA1 ASN 151 HB3 0.08 0.08 0.10 -0.04 2.79 3.01 1m3hA1 ASN 151 HD21 0.04 0.06 0.10 -0.04 7.03 7.19 1m3hA1 ASN 151 HD22 0.05 0.03 0.13 -0.04 7.74 7.91 1m3hA1 ILE 152 H 0.15 0.21 0.18 -0.55 8.25 8.24 1m3hA1 ILE 152 HA 0.27 0.11 0.31 -0.75 4.18 4.12 1m3hA1 ILE 152 HB 0.16 -0.02 0.13 -0.04 1.89 2.12 1m3hA1 ILE 152 HG12 0.39 0.03 0.01 -0.04 1.49 1.88 1m3hA1 ILE 152 HG13 0.24 -0.06 0.08 -0.04 1.21 1.42 1m3hA1 ILE 152 HG23 0.21 0.04 -0.11 -0.04 0.93 1.04 1m3hA1 ILE 152 HD13 0.16 0.04 -0.09 -0.04 0.88 0.95 1m3hA1 ALA 153 H 0.10 0.02 -0.23 -0.55 8.40 7.75 1m3hA1 ALA 153 HA 0.11 0.17 0.47 -0.75 4.34 4.33 1m3hA1 ALA 153 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1m3hA1 ARG 154 H 0.05 0.06 -0.08 -0.55 8.46 7.94 1m3hA1 ARG 154 HA 0.01 0.08 0.48 -0.75 4.34 4.15 1m3hA1 ARG 154 HB2 0.02 -0.11 0.20 -0.04 1.90 1.97 1m3hA1 ARG 154 HB3 -0.01 0.12 0.02 -0.04 1.80 1.88 1m3hA1 ARG 154 HG2 0.00 0.00 0.09 -0.04 1.67 1.72 1m3hA1 ARG 154 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 1m3hA1 ARG 154 HD2 -0.03 0.04 0.01 -0.04 3.22 3.20 1m3hA1 ARG 154 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 1m3hA1 ILE 155 H -0.01 0.54 -0.06 -0.55 8.25 8.17 1m3hA1 ILE 155 HA -0.17 0.05 0.24 -0.75 4.18 3.55 1m3hA1 ILE 155 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 1m3hA1 ILE 155 HG12 -0.14 0.17 -0.18 -0.04 1.49 1.29 1m3hA1 ILE 155 HG13 -0.03 0.14 -0.13 -0.04 1.21 1.16 1m3hA1 ILE 155 HG23 -1.17 -0.00 -0.25 -0.04 0.93 -0.54 1m3hA1 ILE 155 HD13 0.05 0.00 -0.26 -0.04 0.88 0.63 1m3hA1 THR 156 H 0.06 0.38 -0.49 -0.55 8.28 7.68 1m3hA1 THR 156 HA 0.12 -0.01 0.37 -0.75 4.39 4.12 1m3hA1 THR 156 HB 0.12 0.09 0.17 -0.04 4.32 4.65 1m3hA1 THR 156 HG23 0.17 0.03 0.03 -0.04 1.22 1.40 1m3hA1 GLY 157 H 0.02 0.40 -0.05 -0.55 8.43 8.25 1m3hA1 GLY 157 HA2 0.01 0.00 0.47 -0.51 4.01 3.98 1m3hA1 GLY 157 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 1m3hA1 MET 158 H -0.04 0.62 -0.02 -0.55 8.47 8.48 1m3hA1 MET 158 HA -0.05 0.06 0.36 -0.75 4.52 4.14 1m3hA1 MET 158 HB2 -0.09 0.12 0.12 -0.04 2.15 2.25 1m3hA1 MET 158 HB3 -0.07 -0.06 -0.05 -0.04 2.03 1.81 1m3hA1 MET 158 HG2 -0.06 0.03 -0.13 -0.04 2.63 2.43 1m3hA1 MET 158 HG3 -0.05 -0.02 -0.01 -0.04 2.56 2.44 1m3hA1 MET 158 HE3 -0.09 0.03 0.05 -0.04 2.10 2.05 1m3hA1 VAL 159 H -0.08 0.67 -0.07 -0.55 8.24 8.21 1m3hA1 VAL 159 HA -0.02 -0.05 0.29 -0.75 4.13 3.59 1m3hA1 VAL 159 HB 0.01 0.18 0.07 -0.04 2.12 2.34 1m3hA1 VAL 159 HG13 0.19 -0.05 -0.11 -0.04 0.97 0.97 1m3hA1 VAL 159 HG23 -0.16 0.03 0.03 -0.04 0.95 0.81 1m3hA1 GLU 160 H -0.01 0.41 -0.47 -0.55 8.60 7.98 1m3hA1 GLU 160 HA -0.01 -0.02 0.46 -0.75 4.29 3.97 1m3hA1 GLU 160 HB2 0.01 0.26 0.29 -0.04 2.09 2.60 1m3hA1 GLU 160 HB3 -0.03 -0.02 0.17 -0.04 1.99 2.07 1m3hA1 GLU 160 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.22 1m3hA1 GLU 160 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 1m3hA1 ARG 161 H -0.05 0.73 0.15 -0.55 8.46 8.73 1m3hA1 ARG 161 HA -0.10 -0.03 0.42 -0.75 4.34 3.86 1m3hA1 ARG 161 HB2 -0.06 0.13 0.18 -0.04 1.90 2.11 1m3hA1 ARG 161 HB3 -0.08 -0.07 0.09 -0.04 1.80 1.70 1m3hA1 ARG 161 HG2 -0.05 -0.08 0.07 -0.04 1.67 1.57 1m3hA1 ARG 161 HG3 -0.04 0.17 0.10 -0.04 1.67 1.86 1m3hA1 ARG 161 HD2 -0.04 -0.05 0.06 -0.04 3.22 3.16 1m3hA1 ARG 161 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.09 1m3hA1 LEU 162 H -0.08 0.67 -0.26 -0.55 8.37 8.16 1m3hA1 LEU 162 HA -0.04 -0.02 0.36 -0.75 4.35 3.90 1m3hA1 LEU 162 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1m3hA1 LEU 162 HB3 -0.11 0.13 0.07 -0.04 1.64 1.69 1m3hA1 LEU 162 HG -0.12 -0.06 -0.07 -0.04 1.64 1.35 1m3hA1 LEU 162 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1m3hA1 LEU 162 HD23 -0.43 -0.00 -0.19 -0.04 0.89 0.23 1m3hA1 CYS 163 H -0.14 0.56 -0.14 -0.55 8.50 8.23 1m3hA1 CYS 163 HA -0.23 -0.02 0.54 -0.75 4.58 4.12 1m3hA1 CYS 163 HB2 -0.07 0.15 0.16 -0.04 2.97 3.17 1m3hA1 CYS 163 HB3 -0.03 0.00 -0.11 -0.04 2.97 2.80 1m3hA1 GLN 164 H -0.23 0.48 -0.10 -0.55 8.47 8.08 1m3hA1 GLN 164 HA -1.36 0.06 0.39 -0.75 4.36 2.68 1m3hA1 ALA 165 H -0.32 0.48 -0.14 -0.55 8.40 7.88 1m3hA1 ALA 165 HA -0.42 0.04 0.46 -0.75 4.34 3.67 1m3hA1 ALA 165 HB3 -0.72 -0.02 0.05 -0.04 1.41 0.68 1m3hA1 PHE 166 H -0.18 0.34 -0.19 -0.55 8.34 7.75 1m3hA1 PHE 166 HA -0.11 0.25 1.10 -0.75 4.62 5.11 1m3hA1 PHE 166 HB2 -0.23 0.09 0.01 -0.04 3.15 2.98 1m3hA1 PHE 166 HB3 -0.15 -0.18 0.04 -0.04 3.06 2.73 1m3hA1 PHE 166 HD2 -0.17 0.06 -0.03 -0.04 7.28 7.10 1m3hA1 PHE 166 HE2 -0.19 -0.03 -0.10 -0.04 7.38 7.01 1m3hA1 PHE 166 HZ -0.07 -0.06 -0.05 -0.04 7.32 7.10 1m3hA1 GLY 167 H -0.13 0.53 -0.00 -0.55 8.43 8.28 1m3hA1 GLY 167 HA2 0.02 -0.07 0.59 -0.51 4.01 4.03 1m3hA1 GLY 167 HA3 0.00 0.36 0.32 -0.51 4.01 4.18 1m3hA1 PRO 168 HA 0.07 0.04 0.45 -0.51 4.44 4.49 1m3hA1 PRO 168 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 1m3hA1 PRO 168 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 1m3hA1 PRO 168 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 1m3hA1 PRO 168 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 1m3hA1 PRO 168 HD2 0.07 -0.01 0.02 -0.04 3.68 3.72 1m3hA1 PRO 168 HD3 0.05 0.10 0.08 -0.04 3.65 3.84 1m3hA1 ARG 169 H 0.02 0.07 0.18 -0.55 8.46 8.18 1m3hA1 ARG 169 HA -0.56 0.16 0.57 -0.75 4.34 3.75 1m3hA1 ARG 169 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1m3hA1 ARG 169 HB3 -0.05 -0.06 0.15 -0.04 1.80 1.80 1m3hA1 ARG 169 HG2 -0.14 0.07 -0.34 -0.04 1.67 1.21 1m3hA1 ARG 169 HG3 -0.27 0.01 -0.09 -0.04 1.67 1.28 1m3hA1 ARG 169 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1m3hA1 ARG 169 HD3 -0.05 -0.01 -0.08 -0.04 3.22 3.04 1m3hA1 LEU 170 H -0.23 0.79 0.26 -0.55 8.37 8.64 1m3hA1 LEU 170 HA -0.06 0.17 0.83 -0.75 4.35 4.54 1m3hA1 LEU 170 HB2 -0.02 -0.07 0.02 -0.04 1.64 1.52 1m3hA1 LEU 170 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1m3hA1 LEU 170 HG -0.02 0.05 -0.32 -0.04 1.64 1.31 1m3hA1 LEU 170 HD13 0.02 -0.03 -0.37 -0.04 0.93 0.50 1m3hA1 LEU 170 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.66 1m3hA1 ILE 171 H -0.04 0.13 0.20 -0.55 8.25 8.00 1m3hA1 ILE 171 HA -0.07 0.24 0.81 -0.75 4.18 4.40 1m3hA1 ILE 171 HB -0.10 0.02 0.06 -0.04 1.89 1.83 1m3hA1 ILE 171 HG12 -0.14 0.06 -0.07 -0.04 1.49 1.30 1m3hA1 ILE 171 HG13 -0.14 -0.12 0.02 -0.04 1.21 0.93 1m3hA1 ILE 171 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1m3hA1 ILE 171 HD13 -0.32 -0.00 -0.41 -0.04 0.88 0.11 1m3hA1 GLN 172 H -0.07 0.21 0.15 -0.55 8.47 8.22 1m3hA1 GLN 172 HA -0.01 0.27 1.07 -0.75 4.36 4.94 1m3hA1 GLN 172 HB2 -0.05 -0.03 -0.08 -0.04 2.15 1.94 1m3hA1 GLN 172 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1m3hA1 GLN 172 HG2 -0.05 0.11 -0.38 -0.04 2.40 2.04 1m3hA1 GLN 172 HG3 -0.04 -0.05 -0.37 -0.04 2.39 1.89 1m3hA1 GLN 172 HE21 -0.02 -0.09 -0.07 -0.04 6.97 6.74 1m3hA1 GLN 172 HE22 -0.03 0.48 -0.04 -0.04 7.69 8.07 1m3hA1 LEU 173 H -0.04 0.86 0.23 -0.55 8.37 8.86 1m3hA1 LEU 173 HA -0.21 0.09 0.78 -0.75 4.35 4.25 1m3hA1 LEU 173 HB2 -0.29 0.04 -0.02 -0.04 1.64 1.32 1m3hA1 LEU 173 HB3 -1.15 -0.09 -0.16 -0.04 1.64 0.21 1m3hA1 LEU 173 HG -0.63 0.09 -0.37 -0.04 1.64 0.69 1m3hA1 LEU 173 HD13 -0.41 0.00 -0.20 -0.04 0.93 0.28 1m3hA1 LEU 173 HD23 -1.25 -0.01 -0.17 -0.04 0.89 -0.59 1m3hA1 ASP 174 H -0.08 0.06 0.12 -0.55 8.40 7.95 1m3hA1 ASP 174 HA -0.00 0.06 0.33 -0.75 4.63 4.26 1m3hA1 ASP 174 HB2 0.14 0.18 -0.01 -0.04 2.71 2.98 1m3hA1 ASP 174 HB3 0.06 -0.07 0.26 -0.04 2.70 2.91 1m3hA1 ASP 175 H 0.03 0.12 0.18 -0.55 8.40 8.18 1m3hA1 ASP 175 HA -0.01 0.20 0.74 -0.75 4.63 4.80 1m3hA1 ASP 175 HB2 -0.01 0.02 0.17 -0.04 2.71 2.85 1m3hA1 ASP 175 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 1m3hA1 VAL 176 H 0.01 0.65 -0.18 -0.55 8.24 8.17 1m3hA1 VAL 176 HA -0.09 0.18 0.93 -0.75 4.13 4.40 1m3hA1 VAL 176 HB 0.07 0.03 0.14 -0.04 2.12 2.31 1m3hA1 VAL 176 HG13 -0.55 0.00 -0.20 -0.04 0.97 0.18 1m3hA1 VAL 176 HG23 0.04 -0.03 -0.06 -0.04 0.95 0.86 1m3hA1 THR 177 H -0.11 0.24 0.11 -0.55 8.28 7.97 1m3hA1 THR 177 HA -0.06 0.13 0.88 -0.75 4.39 4.58 1m3hA1 THR 177 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 1m3hA1 THR 177 HG23 -0.18 0.02 -0.22 -0.04 1.22 0.79 1m3hA1 TYR 178 H 0.10 0.64 0.28 -0.55 8.29 8.76 1m3hA1 TYR 178 HA -0.02 0.16 0.76 -0.75 4.56 4.70 1m3hA1 TYR 178 HB2 -0.12 -0.09 0.13 -0.04 3.06 2.94 1m3hA1 TYR 178 HB3 -0.07 0.02 -0.03 -0.04 2.98 2.85 1m3hA1 TYR 178 HD2 -0.11 0.09 -0.05 -0.04 7.15 7.04 1m3hA1 TYR 178 HE2 -0.06 0.03 -0.14 -0.04 6.85 6.64 1m3hA1 HIS 179 H 0.14 0.19 0.15 -0.55 8.41 8.35 1m3hA1 HIS 179 HA 0.02 0.26 0.94 -0.75 4.63 5.10 1m3hA1 HIS 179 HB2 -0.04 -0.16 -0.20 -0.04 3.26 2.83 1m3hA1 HIS 179 HB3 -0.03 0.21 -0.18 -0.04 3.20 3.16 1m3hA1 HIS 179 HD2 -0.07 0.04 -0.26 -0.04 6.97 6.63 1m3hA1 HIS 179 HE1 -0.05 -0.07 -0.05 -0.04 7.75 7.54 1m3hA1 GLY 180 H 0.09 0.65 0.13 -0.55 8.43 8.76 1m3hA1 GLY 180 HA2 0.10 -0.00 0.62 -0.51 4.01 4.22 1m3hA1 GLY 180 HA3 0.09 0.01 0.30 -0.51 4.01 3.90 1m3hA1 PHE 181 H 0.24 -0.02 0.13 -0.55 8.34 8.14 1m3hA1 PHE 181 HA 0.05 0.15 0.43 -0.75 4.62 4.50 1m3hA1 PHE 181 HB2 0.06 -0.05 0.14 -0.04 3.15 3.26 1m3hA1 PHE 181 HB3 0.06 -0.07 0.04 -0.04 3.06 3.05 1m3hA1 PHE 181 HD2 0.06 0.09 -0.10 -0.04 7.28 7.29 1m3hA1 PHE 181 HE2 0.09 0.00 -0.08 -0.04 7.38 7.35 1m3hA1 PHE 181 HZ 0.15 -0.04 -0.08 -0.04 7.32 7.31 1m3hA1 PRO 182 HA -0.03 0.12 0.34 -0.51 4.44 4.37 1m3hA1 PRO 182 HB2 -0.31 -0.05 -0.09 -0.04 2.28 1.79 1m3hA1 PRO 182 HB3 -0.11 0.07 -0.08 -0.04 2.02 1.85 1m3hA1 PRO 182 HG2 -0.36 0.07 -0.15 -0.04 2.03 1.56 1m3hA1 PRO 182 HG3 -0.16 0.07 -0.19 -0.04 2.03 1.71 1m3hA1 PRO 182 HD2 -1.90 0.02 0.07 -0.04 3.68 1.83 1m3hA1 PRO 182 HD3 -0.64 0.16 0.17 -0.04 3.65 3.31 1m3hA1 SER 183 H 0.02 0.16 0.17 -0.55 8.46 8.26 1m3hA1 SER 183 HA 0.10 0.17 0.60 -0.75 4.49 4.60 1m3hA1 SER 183 HB2 0.06 -0.07 0.19 -0.04 3.95 4.08 1m3hA1 SER 183 HB3 0.05 0.16 0.15 -0.04 3.93 4.25 1m3hA1 LEU 184 H 0.07 0.14 0.16 -0.55 8.37 8.20 1m3hA1 LEU 184 HA 0.02 0.16 0.41 -0.75 4.35 4.18 1m3hA1 LEU 184 HB2 0.11 -0.04 0.19 -0.04 1.64 1.86 1m3hA1 LEU 184 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1m3hA1 LEU 184 HG 0.14 0.10 0.02 -0.04 1.64 1.86 1m3hA1 LEU 184 HD13 0.31 0.02 -0.00 -0.04 0.93 1.22 1m3hA1 LEU 184 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 1m3hA1 GLN 185 H 0.03 0.06 -0.04 -0.55 8.47 7.97 1m3hA1 GLN 185 HA 0.01 0.10 0.31 -0.75 4.36 4.03 1m3hA1 GLN 185 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1m3hA1 GLN 185 HB3 0.01 0.09 -0.05 -0.04 2.02 2.04 1m3hA1 GLN 185 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 1m3hA1 GLN 185 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 1m3hA1 GLN 185 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 1m3hA1 GLN 185 HE22 0.03 0.08 0.03 -0.04 7.69 7.79 1m3hA1 ALA 186 H -0.01 -0.03 -0.33 -0.55 8.40 7.48 1m3hA1 ALA 186 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1m3hA1 ALA 186 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 1m3hA1 LEU 187 H -0.18 0.49 -0.19 -0.55 8.37 7.94 1m3hA1 LEU 187 HA -0.53 0.05 0.34 -0.75 4.35 3.46 1m3hA1 LEU 187 HB2 -0.38 0.02 0.05 -0.04 1.64 1.29 1m3hA1 LEU 187 HB3 -0.48 -0.02 -0.06 -0.04 1.64 1.03 1m3hA1 LEU 187 HG -0.36 0.10 -0.14 -0.04 1.64 1.21 1m3hA1 LEU 187 HD13 -1.10 -0.02 -0.13 -0.04 0.93 -0.37 1m3hA1 LEU 187 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.23 1m3hA1 ALA 188 H -0.10 0.43 -0.38 -0.55 8.40 7.79 1m3hA1 ALA 188 HA -0.06 0.03 0.52 -0.75 4.34 4.09 1m3hA1 ALA 188 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.29 1m3hA1 GLY 189 H -0.09 0.34 -0.40 -0.55 8.43 7.72 1m3hA1 GLY 189 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.73 1m3hA1 GLY 189 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 1m3hA1 PRO 190 HA 0.00 0.02 0.64 -0.51 4.44 4.60 1m3hA1 PRO 190 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1m3hA1 PRO 190 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1m3hA1 PRO 190 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 1m3hA1 PRO 190 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 1m3hA1 PRO 190 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1m3hA1 PRO 190 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1m3hA1 GLU 191 H 0.01 0.13 0.21 -0.55 8.60 8.40 1m3hA1 GLU 191 HA 0.02 -0.08 0.34 -0.75 4.29 3.82 1m3hA1 GLU 191 HB2 0.04 0.35 -0.03 -0.04 2.09 2.41 1m3hA1 GLU 191 HB3 0.04 -0.05 0.18 -0.04 1.99 2.11 1m3hA1 GLU 191 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1m3hA1 GLU 191 HG3 0.01 -0.04 -0.19 -0.04 2.34 2.08 1m3hA1 VAL 192 H -0.01 0.37 -0.43 -0.55 8.24 7.63 1m3hA1 VAL 192 HA 0.09 0.12 0.29 -0.75 4.13 3.88 1m3hA1 VAL 192 HB -0.14 -0.01 0.06 -0.04 2.12 1.98 1m3hA1 VAL 192 HG13 -0.56 0.01 -0.13 -0.04 0.97 0.25 1m3hA1 VAL 192 HG23 -0.22 0.05 -0.23 -0.04 0.95 0.51 1m3hA1 GLU 193 H -0.02 0.14 -0.10 -0.55 8.60 8.07 1m3hA1 GLU 193 HA -0.02 0.13 0.28 -0.75 4.29 3.92 1m3hA1 GLU 193 HB2 -0.01 0.07 0.02 -0.04 2.09 2.14 1m3hA1 GLU 193 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1m3hA1 GLU 193 HG2 -0.00 0.01 -0.47 -0.04 2.34 1.84 1m3hA1 GLU 193 HG3 -0.02 -0.08 -0.34 -0.04 2.34 1.86 1m3hA1 ALA 194 H 0.03 0.08 -0.29 -0.55 8.40 7.67 1m3hA1 ALA 194 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1m3hA1 ALA 194 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 1m3hA1 HIS 195 H 0.18 0.46 -0.29 -0.55 8.41 8.21 1m3hA1 HIS 195 HA 0.03 0.01 0.41 -0.75 4.63 4.32 1m3hA1 HIS 195 HB2 0.13 0.06 0.10 -0.04 3.26 3.51 1m3hA1 HIS 195 HB3 0.30 0.13 0.11 -0.04 3.20 3.69 1m3hA1 HIS 195 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 1m3hA1 HIS 195 HE1 -0.13 -0.00 -0.03 -0.04 7.75 7.54 1m3hA1 LEU 196 H 0.10 0.60 -0.07 -0.55 8.37 8.46 1m3hA1 LEU 196 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1m3hA1 LEU 196 HB2 -0.01 0.06 0.16 -0.04 1.64 1.80 1m3hA1 LEU 196 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.45 1m3hA1 LEU 196 HG -0.08 0.20 -0.04 -0.04 1.64 1.68 1m3hA1 LEU 196 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.74 1m3hA1 LEU 196 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1m3hA1 ARG 197 H 0.03 0.62 -0.17 -0.55 8.46 8.39 1m3hA1 ARG 197 HA -0.01 -0.12 0.43 -0.75 4.34 3.88 1m3hA1 ARG 197 HB2 0.02 0.21 0.18 -0.04 1.90 2.27 1m3hA1 ARG 197 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1m3hA1 ARG 197 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 1m3hA1 ARG 197 HG3 -0.00 -0.03 -0.04 -0.04 1.67 1.56 1m3hA1 ARG 197 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1m3hA1 ARG 197 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1m3hA1 LYS 198 H 0.06 0.46 -0.23 -0.55 8.42 8.15 1m3hA1 LYS 198 HA 0.02 0.01 0.46 -0.75 4.32 4.06 1m3hA1 LYS 198 HB2 0.11 0.21 0.15 -0.04 1.87 2.30 1m3hA1 LYS 198 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 1m3hA1 LYS 198 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1m3hA1 LYS 198 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 1m3hA1 LYS 198 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.62 1m3hA1 LYS 198 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 1m3hA1 LYS 198 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1m3hA1 LYS 198 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1m3hA1 LEU 199 H 0.04 0.28 -0.52 -0.55 8.37 7.62 1m3hA1 LEU 199 HA 0.00 0.11 0.70 -0.75 4.35 4.41 1m3hA1 LEU 199 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 1m3hA1 LEU 199 HB3 -0.04 -0.06 0.11 -0.04 1.64 1.61 1m3hA1 LEU 199 HG 0.06 0.19 -0.05 -0.04 1.64 1.81 1m3hA1 LEU 199 HD13 -0.23 -0.03 -0.17 -0.04 0.93 0.46 1m3hA1 LEU 199 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 1m3hA1 GLY 200 H -0.01 0.34 -0.51 -0.55 8.43 7.71 1m3hA1 GLY 200 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 1m3hA1 GLY 200 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 1m3hA1 LEU 201 H -0.04 0.41 -0.02 -0.55 8.37 8.17 1m3hA1 LEU 201 HA -0.09 0.18 0.55 -0.75 4.35 4.24 1m3hA1 LEU 201 HB2 -0.07 -0.07 -0.12 -0.04 1.64 1.33 1m3hA1 LEU 201 HB3 -0.08 -0.04 -0.04 -0.04 1.64 1.43 1m3hA1 LEU 201 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 1m3hA1 LEU 201 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.73 1m3hA1 LEU 201 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 1m3hA1 GLY 202 H -0.07 0.08 -0.25 -0.55 8.43 7.64 1m3hA1 GLY 202 HA2 -0.07 0.07 0.29 -0.51 4.01 3.80 1m3hA1 GLY 202 HA3 -0.19 0.12 0.41 -0.51 4.01 3.84 1m3hA1 TYR 203 H -0.15 0.21 0.18 -0.55 8.29 7.98 1m3hA1 TYR 203 HA -0.14 0.03 0.36 -0.75 4.56 4.06 1m3hA1 TYR 203 HB2 -0.19 -0.00 0.13 -0.04 3.06 2.96 1m3hA1 TYR 203 HB3 -0.08 0.01 0.15 -0.04 2.98 3.02 1m3hA1 TYR 203 HD2 -0.23 -0.04 -0.14 -0.04 7.15 6.70 1m3hA1 TYR 203 HE2 0.13 0.03 -0.01 -0.04 6.85 6.96 1m3hA1 ARG 204 H -0.54 0.37 -0.53 -0.55 8.46 7.21 1m3hA1 ARG 204 HA -0.36 0.04 0.47 -0.75 4.34 3.73 1m3hA1 ARG 204 HB2 -0.18 0.23 0.04 -0.04 1.90 1.95 1m3hA1 ARG 204 HB3 0.02 0.01 0.00 -0.04 1.80 1.79 1m3hA1 ARG 204 HG2 0.07 -0.04 0.02 -0.04 1.67 1.68 1m3hA1 ARG 204 HG3 -0.80 -0.13 0.03 -0.04 1.67 0.73 1m3hA1 ARG 204 HD2 -0.12 -0.00 0.07 -0.04 3.22 3.12 1m3hA1 ARG 204 HD3 0.02 0.12 0.08 -0.04 3.22 3.40 1m3hA1 ALA 205 H -0.15 0.66 -0.43 -0.55 8.40 7.93 1m3hA1 ALA 205 HA -0.04 0.07 0.28 -0.75 4.34 3.89 1m3hA1 ALA 205 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1m3hA1 ARG 206 H -0.11 0.26 -0.33 -0.55 8.46 7.73 1m3hA1 ARG 206 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 1m3hA1 ARG 206 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.85 1m3hA1 ARG 206 HB3 -0.14 0.17 0.06 -0.04 1.80 1.84 1m3hA1 ARG 206 HG2 0.08 0.01 -0.18 -0.04 1.67 1.54 1m3hA1 ARG 206 HG3 0.03 -0.05 0.05 -0.04 1.67 1.65 1m3hA1 ARG 206 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1m3hA1 ARG 206 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1m3hA1 TYR 207 H -0.11 0.24 -0.33 -0.55 8.29 7.54 1m3hA1 TYR 207 HA 0.07 -0.02 0.32 -0.75 4.56 4.18 1m3hA1 TYR 207 HB2 0.08 0.17 0.09 -0.04 3.06 3.36 1m3hA1 TYR 207 HB3 0.08 0.20 -0.06 -0.04 2.98 3.16 1m3hA1 TYR 207 HD2 0.10 0.06 -0.06 -0.04 7.15 7.21 1m3hA1 TYR 207 HE2 0.21 -0.00 -0.03 -0.04 6.85 6.98 1m3hA1 VAL 208 H 0.16 0.49 -0.21 -0.55 8.24 8.12 1m3hA1 VAL 208 HA 0.42 0.03 0.33 -0.75 4.13 4.16 1m3hA1 VAL 208 HB 0.00 0.07 0.10 -0.04 2.12 2.26 1m3hA1 VAL 208 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.66 1m3hA1 VAL 208 HG23 0.14 0.08 -0.04 -0.04 0.95 1.09 1m3hA1 SER 209 H 0.03 0.39 -0.10 -0.55 8.46 8.24 1m3hA1 SER 209 HA -0.05 0.25 0.42 -0.75 4.49 4.35 1m3hA1 SER 209 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.91 1m3hA1 SER 209 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1m3hA1 ALA 210 H 0.09 0.66 -0.07 -0.55 8.40 8.53 1m3hA1 ALA 210 HA 0.05 -0.03 0.40 -0.75 4.34 4.01 1m3hA1 ALA 210 HB3 0.11 0.00 0.12 -0.04 1.41 1.60 1m3hA1 SER 211 H 0.18 0.82 -0.13 -0.55 8.46 8.78 1m3hA1 SER 211 HA 0.08 -0.02 0.51 -0.75 4.49 4.30 1m3hA1 SER 211 HB2 0.25 0.14 0.10 -0.04 3.95 4.40 1m3hA1 SER 211 HB3 0.04 -0.12 -0.04 -0.04 3.93 3.77 1m3hA1 ALA 212 H 0.24 0.61 -0.22 -0.55 8.40 8.48 1m3hA1 ALA 212 HA 0.34 -0.07 0.43 -0.75 4.34 4.29 1m3hA1 ALA 212 HB3 -0.03 0.07 -0.03 -0.04 1.41 1.38 1m3hA1 ARG 213 H 0.06 0.63 -0.07 -0.55 8.46 8.53 1m3hA1 ARG 213 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 1m3hA1 ARG 213 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 1m3hA1 ARG 213 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 1m3hA1 ARG 213 HG2 0.00 -0.05 0.07 -0.04 1.67 1.66 1m3hA1 ARG 213 HG3 0.00 0.11 0.15 -0.04 1.67 1.89 1m3hA1 ARG 213 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1m3hA1 ARG 213 HD3 0.00 -0.08 0.02 -0.04 3.22 3.12 1m3hA1 ALA 214 H 0.03 0.71 -0.07 -0.55 8.40 8.53 1m3hA1 ALA 214 HA -0.05 -0.00 0.33 -0.75 4.34 3.87 1m3hA1 ALA 214 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1m3hA1 ILE 215 H 0.04 0.65 -0.21 -0.55 8.25 8.18 1m3hA1 ILE 215 HA -0.18 0.01 0.39 -0.75 4.18 3.65 1m3hA1 ILE 215 HB 0.16 0.20 0.16 -0.04 1.89 2.37 1m3hA1 ILE 215 HG12 0.37 -0.05 -0.02 -0.04 1.49 1.75 1m3hA1 ILE 215 HG13 0.15 0.19 0.07 -0.04 1.21 1.58 1m3hA1 ILE 215 HG23 0.24 -0.03 -0.29 -0.04 0.93 0.80 1m3hA1 ILE 215 HD13 0.26 -0.02 -0.07 -0.04 0.88 1.00 1m3hA1 LEU 216 H 0.04 0.60 -0.08 -0.55 8.37 8.38 1m3hA1 LEU 216 HA 0.04 -0.09 0.61 -0.75 4.35 4.15 1m3hA1 LEU 216 HB2 0.05 0.24 0.13 -0.04 1.64 2.02 1m3hA1 LEU 216 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 1m3hA1 LEU 216 HG 0.03 0.02 0.01 -0.04 1.64 1.66 1m3hA1 LEU 216 HD13 0.06 -0.03 0.04 -0.04 0.93 0.97 1m3hA1 LEU 216 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.72 1m3hA1 GLU 217 H -0.02 0.89 0.02 -0.55 8.60 8.94 1m3hA1 GLU 217 HA -0.02 0.17 0.92 -0.75 4.29 4.61 1m3hA1 GLU 217 HB2 -0.02 0.06 0.00 -0.04 2.09 2.09 1m3hA1 GLU 217 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.01 1m3hA1 GLU 217 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 1m3hA1 GLU 217 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1m3hA1 GLU 218 H -0.11 0.25 -0.02 -0.55 8.60 8.18 1m3hA1 GLU 218 HA -0.09 0.19 0.98 -0.75 4.29 4.62 1m3hA1 GLU 218 HB2 -0.16 0.14 0.10 -0.04 2.09 2.12 1m3hA1 GLU 218 HB3 -0.13 -0.05 0.07 -0.04 1.99 1.84 1m3hA1 GLU 218 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.20 1m3hA1 GLU 218 HG3 -0.06 -0.08 -0.39 -0.04 2.34 1.77 1m3hA1 GLN 219 H -0.24 0.17 0.19 -0.55 8.47 8.05 1m3hA1 GLN 219 HA -0.45 0.27 1.00 -0.75 4.36 4.42 1m3hA1 GLN 219 HB2 -0.73 0.00 0.14 -0.04 2.15 1.52 1m3hA1 GLN 219 HB3 -2.15 -0.02 0.10 -0.04 2.02 -0.09 1m3hA1 GLN 219 HG2 -0.60 0.09 -0.21 -0.04 2.40 1.64 1m3hA1 GLN 219 HG3 -1.70 -0.01 -0.11 -0.04 2.39 0.53 1m3hA1 GLN 219 HE21 -0.25 0.00 -0.10 -0.04 6.97 6.59 1m3hA1 GLN 219 HE22 -0.31 -0.02 -0.16 -0.04 7.69 7.15 1m3hA1 GLY 220 H -0.09 0.12 -0.04 -0.55 8.43 7.87 1m3hA1 GLY 220 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1m3hA1 GLY 220 HA3 0.05 0.21 0.91 -0.51 4.01 4.66 1m3hA1 GLY 221 H 0.03 0.59 0.18 -0.55 8.43 8.69 1m3hA1 GLY 221 HA2 0.10 0.05 0.20 -0.51 4.01 3.85 1m3hA1 GLY 221 HA3 0.09 0.08 0.55 -0.51 4.01 4.21 1m3hA1 LEU 222 H 0.11 0.17 0.16 -0.55 8.37 8.26 1m3hA1 LEU 222 HA 0.15 0.04 0.37 -0.75 4.35 4.15 1m3hA1 LEU 222 HB2 0.09 -0.00 0.20 -0.04 1.64 1.88 1m3hA1 LEU 222 HB3 0.08 0.05 0.10 -0.04 1.64 1.83 1m3hA1 LEU 222 HG 0.07 0.01 -0.01 -0.04 1.64 1.67 1m3hA1 LEU 222 HD13 0.11 -0.01 0.07 -0.04 0.93 1.06 1m3hA1 LEU 222 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 1m3hA1 ALA 223 H 0.10 0.15 -0.19 -0.55 8.40 7.91 1m3hA1 ALA 223 HA 0.06 0.02 0.29 -0.75 4.34 3.96 1m3hA1 ALA 223 HB3 0.08 0.06 0.01 -0.04 1.41 1.52 1m3hA1 TRP 224 H 0.30 0.40 -0.55 -0.55 7.97 7.57 1m3hA1 TRP 224 HA 0.01 0.05 0.37 -0.75 4.62 4.30 1m3hA1 TRP 224 HB2 0.01 0.22 -0.04 -0.04 3.23 3.38 1m3hA1 TRP 224 HB3 0.02 0.11 -0.08 -0.04 3.23 3.23 1m3hA1 TRP 224 HD1 0.01 -0.01 0.05 -0.04 7.22 7.23 1m3hA1 TRP 224 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.11 1m3hA1 TRP 224 HE3 0.01 -0.01 -0.14 -0.04 7.59 7.40 1m3hA1 TRP 224 HZ2 -0.02 -0.00 -0.15 -0.04 7.44 7.23 1m3hA1 TRP 224 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.96 1m3hA1 TRP 224 HH2 -0.04 0.06 -0.17 -0.04 7.19 7.00 1m3hA1 LEU 225 H 0.14 0.33 -0.18 -0.55 8.37 8.12 1m3hA1 LEU 225 HA -0.67 0.10 0.53 -0.75 4.35 3.57 1m3hA1 LEU 225 HB2 0.08 -0.00 0.05 -0.04 1.64 1.73 1m3hA1 LEU 225 HB3 0.01 0.02 0.15 -0.04 1.64 1.78 1m3hA1 LEU 225 HG -0.11 -0.01 -0.17 -0.04 1.64 1.31 1m3hA1 LEU 225 HD13 -0.28 0.02 -0.03 -0.04 0.93 0.59 1m3hA1 LEU 225 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1m3hA1 GLN 226 H -0.01 0.57 0.08 -0.55 8.47 8.56 1m3hA1 GLN 226 HA -0.05 0.06 0.37 -0.75 4.36 3.98 1m3hA1 GLN 226 HB2 0.02 0.02 0.01 -0.04 2.15 2.15 1m3hA1 GLN 226 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1m3hA1 GLN 226 HG2 0.01 0.03 0.06 -0.04 2.40 2.45 1m3hA1 GLN 226 HG3 0.02 -0.04 0.04 -0.04 2.39 2.38 1m3hA1 GLN 226 HE21 0.04 -0.00 0.00 -0.04 6.97 6.97 1m3hA1 GLN 226 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 1m3hA1 GLN 227 H -0.11 0.21 -0.95 -0.55 8.47 7.07 1m3hA1 GLN 227 HA -0.04 0.08 0.66 -0.75 4.36 4.31 1m3hA1 LEU 228 H -0.23 0.58 -0.12 -0.55 8.37 8.06 1m3hA1 LEU 228 HA -0.14 -0.04 0.45 -0.75 4.35 3.86 1m3hA1 LEU 228 HB2 -0.28 0.28 0.19 -0.04 1.64 1.79 1m3hA1 LEU 228 HB3 -0.18 -0.05 0.05 -0.04 1.64 1.42 1m3hA1 LEU 228 HG -0.27 -0.13 0.09 -0.04 1.64 1.28 1m3hA1 LEU 228 HD13 -0.50 0.08 0.03 -0.04 0.93 0.51 1m3hA1 LEU 228 HD23 -0.73 -0.02 0.06 -0.04 0.89 0.16 1m3hA1 ARG 229 H -0.08 0.17 -0.58 -0.55 8.46 7.42 1m3hA1 ARG 229 HA -0.04 0.24 0.45 -0.75 4.34 4.23 1m3hA1 ARG 229 HB2 -0.03 0.06 0.02 -0.04 1.90 1.92 1m3hA1 ARG 229 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.71 1m3hA1 ARG 229 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1m3hA1 ARG 229 HG3 -0.05 -0.07 -0.00 -0.04 1.67 1.50 1m3hA1 ARG 229 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.16 1m3hA1 ARG 229 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1m3hA1 GLU 230 H -0.04 0.28 -0.27 -0.55 8.60 8.03 1m3hA1 GLU 230 HA -0.01 0.14 0.72 -0.75 4.29 4.38 1m3hA1 GLU 230 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1m3hA1 GLU 230 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1m3hA1 GLU 230 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1m3hA1 GLU 230 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1m3hA1 SER 231 H -0.04 0.08 -0.29 -0.55 8.46 7.66 1m3hA1 SER 231 HA -0.01 0.03 0.44 -0.75 4.49 4.20 1m3hA1 SER 231 HB2 -0.05 0.15 0.08 -0.04 3.95 4.09 1m3hA1 SER 231 HB3 -0.02 -0.23 0.18 -0.04 3.93 3.82 1m3hA1 SER 232 H 0.00 0.01 0.19 -0.55 8.46 8.12 1m3hA1 SER 232 HA 0.03 0.35 0.85 -0.75 4.49 4.96 1m3hA1 SER 232 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 1m3hA1 SER 232 HB3 0.01 0.12 0.08 -0.04 3.93 4.11 1m3hA1 TYR 233 H 0.15 0.25 0.15 -0.55 8.29 8.29 1m3hA1 TYR 233 HA -0.01 0.14 0.32 -0.75 4.56 4.25 1m3hA1 TYR 233 HB2 -0.02 0.10 0.13 -0.04 3.06 3.22 1m3hA1 TYR 233 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 1m3hA1 TYR 233 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.10 1m3hA1 TYR 233 HE2 0.03 0.04 -0.08 -0.04 6.85 6.79 1m3hA1 GLU 234 H -0.03 0.08 -0.23 -0.55 8.60 7.88 1m3hA1 GLU 234 HA -0.35 0.08 0.33 -0.75 4.29 3.59 1m3hA1 GLU 234 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.99 1m3hA1 GLU 234 HB3 -0.10 0.05 -0.03 -0.04 1.99 1.88 1m3hA1 GLU 234 HG2 -0.07 0.05 0.00 -0.04 2.34 2.27 1m3hA1 GLU 234 HG3 -0.21 0.03 -0.00 -0.04 2.34 2.12 1m3hA1 GLU 235 H -0.02 0.02 -0.17 -0.55 8.60 7.89 1m3hA1 GLU 235 HA -0.00 0.05 0.42 -0.75 4.29 4.01 1m3hA1 GLU 235 HB2 -0.00 -0.07 0.28 -0.04 2.09 2.25 1m3hA1 GLU 235 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1m3hA1 GLU 235 HG2 -0.00 -0.07 0.11 -0.04 2.34 2.34 1m3hA1 GLU 235 HG3 0.00 0.04 0.09 -0.04 2.34 2.44 1m3hA1 ALA 236 H -0.00 0.67 0.02 -0.55 8.40 8.55 1m3hA1 ALA 236 HA -0.09 -0.03 0.35 -0.75 4.34 3.82 1m3hA1 ALA 236 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 1m3hA1 HIS 237 H 0.05 0.75 -0.20 -0.55 8.41 8.47 1m3hA1 HIS 237 HA -0.02 0.00 0.33 -0.75 4.63 4.19 1m3hA1 HIS 237 HB2 -0.14 0.02 0.04 -0.04 3.26 3.14 1m3hA1 HIS 237 HB3 -0.24 0.05 0.06 -0.04 3.20 3.03 1m3hA1 HIS 237 HD2 0.12 -0.01 -0.17 -0.04 6.97 6.87 1m3hA1 HIS 237 HE1 -0.02 -0.09 -0.06 -0.04 7.75 7.53 1m3hA1 LYS 238 H 0.05 0.52 -0.15 -0.55 8.42 8.28 1m3hA1 LYS 238 HA 0.10 -0.02 0.44 -0.75 4.32 4.08 1m3hA1 LYS 238 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 1m3hA1 LYS 238 HB3 0.03 0.15 0.23 -0.04 1.79 2.16 1m3hA1 LYS 238 HG2 0.06 0.03 -0.31 -0.04 1.46 1.19 1m3hA1 LYS 238 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1m3hA1 LYS 238 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1m3hA1 LYS 238 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1m3hA1 LYS 238 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1m3hA1 LYS 238 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1m3hA1 ALA 239 H 0.04 0.55 -0.09 -0.55 8.40 8.36 1m3hA1 ALA 239 HA 0.22 0.01 0.39 -0.75 4.34 4.20 1m3hA1 ALA 239 HB3 0.16 0.02 0.07 -0.04 1.41 1.61 1m3hA1 LEU 240 H -0.04 0.57 -0.04 -0.55 8.37 8.31 1m3hA1 LEU 240 HA 0.11 -0.04 0.31 -0.75 4.35 3.98 1m3hA1 LEU 240 HB2 -0.18 0.10 0.07 -0.04 1.64 1.59 1m3hA1 LEU 240 HB3 -0.11 -0.06 -0.05 -0.04 1.64 1.38 1m3hA1 LEU 240 HG -0.17 0.19 0.08 -0.04 1.64 1.70 1m3hA1 LEU 240 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 1m3hA1 LEU 240 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.61 1m3hA1 CYS 241 H -0.05 0.34 -0.46 -0.55 8.50 7.78 1m3hA1 CYS 241 HA -0.05 0.19 0.29 -0.75 4.58 4.25 1m3hA1 CYS 241 HB2 0.01 0.18 0.09 -0.04 2.97 3.21 1m3hA1 CYS 241 HB3 0.00 -0.11 0.06 -0.04 2.97 2.88 1m3hA1 ILE 242 H 0.08 0.54 -0.44 -0.55 8.25 7.88 1m3hA1 ILE 242 HA 0.01 -0.05 0.40 -0.75 4.18 3.79 1m3hA1 ILE 242 HB 0.07 0.07 0.11 -0.04 1.89 2.10 1m3hA1 ILE 242 HG12 0.02 -0.10 0.03 -0.04 1.49 1.40 1m3hA1 ILE 242 HG13 0.08 0.17 0.13 -0.04 1.21 1.55 1m3hA1 ILE 242 HG23 -0.06 -0.04 -0.14 -0.04 0.93 0.65 1m3hA1 ILE 242 HD13 0.08 -0.03 0.03 -0.04 0.88 0.91 1m3hA1 LEU 243 H 0.07 0.30 -0.08 -0.55 8.37 8.12 1m3hA1 LEU 243 HA -0.00 -0.01 0.36 -0.75 4.35 3.95 1m3hA1 LEU 243 HB2 0.01 0.06 0.04 -0.04 1.64 1.72 1m3hA1 LEU 243 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1m3hA1 LEU 243 HG 0.26 0.09 0.08 -0.04 1.64 2.04 1m3hA1 LEU 243 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.06 1m3hA1 LEU 243 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1m3hA1 PRO 244 HA -0.10 0.02 0.48 -0.51 4.44 4.32 1m3hA1 PRO 244 HB2 0.11 0.01 0.11 -0.04 2.28 2.47 1m3hA1 PRO 244 HB3 0.09 -0.02 0.06 -0.04 2.02 2.11 1m3hA1 PRO 244 HG2 0.05 -0.01 -0.04 -0.04 2.03 1.99 1m3hA1 PRO 244 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1m3hA1 PRO 244 HD2 0.03 0.03 0.09 -0.04 3.68 3.79 1m3hA1 PRO 244 HD3 -0.00 0.17 0.18 -0.04 3.65 3.95 1m3hA1 GLY 245 H -0.44 0.14 0.16 -0.55 8.43 7.74 1m3hA1 GLY 245 HA2 -1.07 -0.05 0.33 -0.51 4.01 2.71 1m3hA1 GLY 245 HA3 -0.77 0.14 0.62 -0.51 4.01 3.49 1m3hA1 VAL 246 H -0.15 0.51 -0.29 -0.55 8.24 7.76 1m3hA1 VAL 246 HA -0.07 0.05 0.93 -0.75 4.13 4.29 1m3hA1 VAL 246 HB -0.06 0.31 0.04 -0.04 2.12 2.38 1m3hA1 VAL 246 HG13 -0.08 -0.04 -0.32 -0.04 0.97 0.48 1m3hA1 VAL 246 HG23 -0.07 0.01 -0.30 -0.04 0.95 0.54 1m3hA1 GLY 247 H -0.04 0.04 0.04 -0.55 8.43 7.93 1m3hA1 GLY 247 HA2 -0.02 0.35 0.80 -0.51 4.01 4.63 1m3hA1 GLY 247 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.77 1m3hA1 THR 248 H 0.05 0.16 0.14 -0.55 8.28 8.09 1m3hA1 THR 248 HA 0.21 0.18 0.33 -0.75 4.39 4.36 1m3hA1 THR 248 HB 0.11 -0.03 0.07 -0.04 4.32 4.43 1m3hA1 THR 248 HG23 0.15 0.02 -0.01 -0.04 1.22 1.34 1m3hA1 LYS 249 H 0.06 0.07 -0.07 -0.55 8.42 7.93 1m3hA1 LYS 249 HA 0.05 0.04 0.41 -0.75 4.32 4.06 1m3hA1 LYS 249 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 1m3hA1 LYS 249 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 1m3hA1 LYS 249 HG2 0.04 -0.06 -0.16 -0.04 1.46 1.24 1m3hA1 LYS 249 HG3 0.08 -0.01 -0.09 -0.04 1.46 1.39 1m3hA1 LYS 249 HD2 0.07 0.01 -0.21 -0.04 1.69 1.52 1m3hA1 LYS 249 HD3 -0.02 -0.01 -0.46 -0.04 1.68 1.15 1m3hA1 LYS 249 HE2 0.02 -0.02 -0.17 -0.04 2.99 2.77 1m3hA1 LYS 249 HE3 0.11 -0.06 -0.10 -0.04 2.99 2.89 1m3hA1 VAL 250 H 0.01 0.01 -0.18 -0.55 8.24 7.53 1m3hA1 VAL 250 HA -0.05 0.10 0.32 -0.75 4.13 3.75 1m3hA1 VAL 250 HB -0.02 -0.17 0.12 -0.04 2.12 2.00 1m3hA1 VAL 250 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 1m3hA1 VAL 250 HG23 0.07 0.07 0.05 -0.04 0.95 1.10 1m3hA1 ALA 251 H -0.10 0.60 -0.29 -0.55 8.40 8.07 1m3hA1 ALA 251 HA -0.17 0.02 0.27 -0.75 4.34 3.71 1m3hA1 ALA 251 HB3 -0.53 0.02 -0.02 -0.04 1.41 0.85 1m3hA1 ASP 252 H 0.01 0.53 -0.26 -0.55 8.40 8.14 1m3hA1 ASP 252 HA 0.18 -0.01 0.38 -0.75 4.63 4.43 1m3hA1 ASP 252 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 1m3hA1 ASP 252 HB3 0.01 -0.05 -0.29 -0.04 2.70 2.33 1m3hA1 CYS 253 H -0.20 0.50 -0.13 -0.55 8.50 8.13 1m3hA1 CYS 253 HA -0.37 0.03 0.35 -0.75 4.58 3.83 1m3hA1 CYS 253 HB2 -0.68 0.13 0.15 -0.04 2.97 2.52 1m3hA1 CYS 253 HB3 -1.60 0.03 -0.02 -0.04 2.97 1.35 1m3hA1 ILE 254 H -0.22 0.53 -0.22 -0.55 8.25 7.79 1m3hA1 ILE 254 HA -0.11 0.01 0.26 -0.75 4.18 3.58 1m3hA1 ILE 254 HB -0.11 0.13 0.04 -0.04 1.89 1.90 1m3hA1 ILE 254 HG12 -0.00 -0.03 -0.27 -0.04 1.49 1.15 1m3hA1 ILE 254 HG13 -0.10 0.20 -0.01 -0.04 1.21 1.26 1m3hA1 ILE 254 HG23 -0.09 -0.03 -0.18 -0.04 0.93 0.59 1m3hA1 ILE 254 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.64 1m3hA1 CYS 255 H -0.07 0.60 -0.20 -0.55 8.50 8.28 1m3hA1 CYS 255 HA -0.04 -0.02 0.36 -0.75 4.58 4.14 1m3hA1 CYS 255 HB2 0.09 0.08 0.19 -0.04 2.97 3.29 1m3hA1 CYS 255 HB3 0.03 -0.07 -0.03 -0.04 2.97 2.86 1m3hA1 LEU 256 H -0.12 0.76 -0.12 -0.55 8.37 8.35 1m3hA1 LEU 256 HA -0.11 0.15 0.39 -0.75 4.35 4.02 1m3hA1 LEU 256 HB2 -0.15 -0.03 0.00 -0.04 1.64 1.42 1m3hA1 LEU 256 HB3 -0.20 0.05 0.10 -0.04 1.64 1.55 1m3hA1 LEU 256 HG -0.24 0.01 -0.37 -0.04 1.64 1.00 1m3hA1 LEU 256 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1m3hA1 LEU 256 HD23 -0.21 0.03 -0.09 -0.04 0.89 0.58 1m3hA1 MET 257 H -0.16 0.72 -0.03 -0.55 8.47 8.45 1m3hA1 MET 257 HA -0.17 0.24 0.80 -0.75 4.52 4.64 1m3hA1 MET 257 HB2 -0.10 0.04 0.01 -0.04 2.15 2.06 1m3hA1 MET 257 HB3 -0.08 -0.07 0.07 -0.04 2.03 1.90 1m3hA1 MET 257 HG2 -0.23 -0.02 -0.05 -0.04 2.63 2.29 1m3hA1 MET 257 HG3 -0.24 -0.03 -0.04 -0.04 2.56 2.21 1m3hA1 MET 257 HE3 -0.48 -0.01 0.02 -0.04 2.10 1.59 1m3hA1 ALA 258 H -0.08 0.40 -0.06 -0.55 8.40 8.11 1m3hA1 ALA 258 HA -0.04 0.23 0.89 -0.75 4.34 4.66 1m3hA1 ALA 258 HB3 -0.03 -0.04 -0.20 -0.04 1.41 1.10 1m3hA1 LEU 259 H -0.06 0.33 0.09 -0.55 8.37 8.19 1m3hA1 LEU 259 HA -0.05 0.18 0.82 -0.75 4.35 4.56 1m3hA1 LEU 259 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 1m3hA1 LEU 259 HB3 -0.06 0.05 -0.01 -0.04 1.64 1.58 1m3hA1 LEU 259 HG -0.08 0.01 -0.26 -0.04 1.64 1.26 1m3hA1 LEU 259 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.57 1m3hA1 LEU 259 HD23 -0.11 0.00 -0.21 -0.04 0.89 0.54 1m3hA1 ASP 260 H -0.02 0.11 -0.41 -0.55 8.40 7.52 1m3hA1 ASP 260 HA 0.02 0.04 0.21 -0.75 4.63 4.15 1m3hA1 ASP 260 HB2 -0.01 0.20 -0.04 -0.04 2.71 2.82 1m3hA1 ASP 260 HB3 -0.00 -0.06 0.23 -0.04 2.70 2.82 1m3hA1 LYS 261 H -0.06 0.50 -0.22 -0.55 8.42 8.09 1m3hA1 LYS 261 HA -0.11 0.16 0.86 -0.75 4.32 4.47 1m3hA1 LYS 261 HB2 -0.15 -0.03 -0.07 -0.04 1.87 1.58 1m3hA1 LYS 261 HB3 -0.27 -0.19 0.07 -0.04 1.79 1.36 1m3hA1 LYS 261 HG2 -0.02 0.16 -0.19 -0.04 1.46 1.37 1m3hA1 LYS 261 HG3 0.10 -0.17 -0.05 -0.04 1.46 1.30 1m3hA1 LYS 261 HD2 0.04 -0.31 -0.01 -0.04 1.69 1.37 1m3hA1 LYS 261 HD3 -0.03 0.21 -0.31 -0.04 1.68 1.51 1m3hA1 LYS 261 HE2 -0.00 0.11 -0.05 -0.04 2.99 3.00 1m3hA1 LYS 261 HE3 -0.02 0.65 0.05 -0.04 2.99 3.63 1m3hA1 PRO 262 HA 0.13 0.14 0.45 -0.51 4.44 4.64 1m3hA1 PRO 262 HB2 -0.96 -0.05 0.11 -0.04 2.28 1.34 1m3hA1 PRO 262 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 1m3hA1 PRO 262 HG2 -0.60 0.08 0.03 -0.04 2.03 1.50 1m3hA1 PRO 262 HG3 -0.66 0.03 0.03 -0.04 2.03 1.38 1m3hA1 PRO 262 HD2 -0.18 0.11 0.24 -0.04 3.68 3.81 1m3hA1 PRO 262 HD3 -0.10 0.22 -0.33 -0.04 3.65 3.40 1m3hA1 GLN 263 H -0.26 0.02 -0.41 -0.55 8.47 7.28 1m3hA1 GLN 263 HA -0.06 -0.01 0.65 -0.75 4.36 4.19 1m3hA1 GLN 263 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1m3hA1 GLN 263 HB3 -0.12 0.14 0.15 -0.04 2.02 2.16 1m3hA1 GLN 263 HG2 -0.58 0.02 -0.34 -0.04 2.40 1.45 1m3hA1 GLN 263 HG3 -0.05 -0.05 -0.06 -0.04 2.39 2.19 1m3hA1 GLN 263 HE21 0.01 0.02 0.07 -0.04 6.97 7.03 1m3hA1 GLN 263 HE22 0.11 -0.05 0.02 -0.04 7.69 7.72 1m3hA1 ALA 264 H -0.38 0.39 -0.18 -0.55 8.40 7.69 1m3hA1 ALA 264 HA -0.47 -0.03 0.40 -0.75 4.34 3.48 1m3hA1 ALA 264 HB3 -0.34 0.00 0.03 -0.04 1.41 1.06 1m3hA1 VAL 265 H 0.01 0.12 0.08 -0.55 8.24 7.89 1m3hA1 VAL 265 HA -0.06 0.26 0.85 -0.75 4.13 4.42 1m3hA1 VAL 265 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1m3hA1 VAL 265 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 1m3hA1 VAL 265 HG23 0.04 0.07 -0.37 -0.04 0.95 0.65 1m3hA1 PRO 266 HA 0.00 -0.01 0.49 -0.51 4.44 4.41 1m3hA1 PRO 266 HB2 -0.16 0.01 0.02 -0.04 2.28 2.11 1m3hA1 PRO 266 HB3 -0.11 0.05 0.00 -0.04 2.02 1.91 1m3hA1 PRO 266 HG2 -0.25 0.11 -0.09 -0.04 2.03 1.76 1m3hA1 PRO 266 HG3 -0.14 -0.06 -0.40 -0.04 2.03 1.39 1m3hA1 PRO 266 HD2 -0.17 0.13 0.08 -0.04 3.68 3.69 1m3hA1 PRO 266 HD3 -0.12 0.28 -0.16 -0.04 3.65 3.60 1m3hA1 VAL 267 H 0.07 0.13 0.15 -0.55 8.24 8.04 1m3hA1 VAL 267 HA 0.12 0.18 1.01 -0.75 4.13 4.69 1m3hA1 VAL 267 HB 0.15 -0.07 0.12 -0.04 2.12 2.27 1m3hA1 VAL 267 HG13 0.32 -0.02 -0.15 -0.04 0.97 1.08 1m3hA1 VAL 267 HG23 0.06 0.10 -0.14 -0.04 0.95 0.93 1m3hA1 GLU 268 H 0.24 0.20 0.15 -0.55 8.60 8.64 1m3hA1 GLU 268 HA 0.17 0.16 0.59 -0.75 4.29 4.45 1m3hA1 GLU 268 HB2 0.19 -0.14 0.19 -0.04 2.09 2.29 1m3hA1 GLU 268 HB3 0.14 0.10 -0.02 -0.04 1.99 2.16 1m3hA1 GLU 268 HG2 0.16 0.13 -0.10 -0.04 2.34 2.49 1m3hA1 GLU 268 HG3 0.12 0.04 -0.31 -0.04 2.34 2.15 1m3hA1 VAL 269 H 0.16 0.21 0.14 -0.55 8.24 8.20 1m3hA1 VAL 269 HA 0.15 0.06 0.32 -0.75 4.13 3.91 1m3hA1 VAL 269 HB 0.06 0.02 0.15 -0.04 2.12 2.31 1m3hA1 VAL 269 HG13 0.15 0.03 0.04 -0.04 0.97 1.14 1m3hA1 VAL 269 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1m3hA1 HIS 270 H 0.42 0.09 -0.18 -0.55 8.41 8.19 1m3hA1 HIS 270 HA 0.17 0.12 0.43 -0.75 4.63 4.60 1m3hA1 HIS 270 HB2 0.39 -0.06 0.10 -0.04 3.26 3.65 1m3hA1 HIS 270 HB3 0.13 0.11 -0.04 -0.04 3.20 3.35 1m3hA1 HIS 270 HD2 -0.23 0.06 -0.03 -0.04 6.97 6.73 1m3hA1 HIS 270 HE1 0.04 -0.02 0.01 -0.04 7.75 7.74 1m3hA1 MET 271 H 0.34 0.08 -0.05 -0.55 8.47 8.29 1m3hA1 MET 271 HA 0.16 0.10 0.39 -0.75 4.52 4.42 1m3hA1 MET 271 HB2 0.17 -0.08 0.10 -0.04 2.15 2.30 1m3hA1 MET 271 HB3 0.03 0.03 0.02 -0.04 2.03 2.07 1m3hA1 MET 271 HG2 0.20 -0.11 0.09 -0.04 2.63 2.76 1m3hA1 MET 271 HG3 -0.01 0.23 0.04 -0.04 2.56 2.78 1m3hA1 MET 271 HE3 -0.39 -0.01 -0.02 -0.04 2.10 1.64 1m3hA1 TRP 272 H 0.44 0.34 -0.38 -0.55 7.97 7.83 1m3hA1 TRP 272 HA 0.09 0.04 0.37 -0.75 4.62 4.37 1m3hA1 TRP 272 HB2 0.10 0.05 0.05 -0.04 3.23 3.39 1m3hA1 TRP 272 HB3 0.11 0.04 -0.10 -0.04 3.23 3.24 1m3hA1 TRP 272 HD1 0.07 0.04 -0.17 -0.04 7.22 7.11 1m3hA1 TRP 272 HE1 0.06 -0.09 -0.16 -0.04 10.20 9.97 1m3hA1 TRP 272 HE3 0.13 0.04 -0.08 -0.04 7.59 7.64 1m3hA1 TRP 272 HZ2 0.20 -0.16 -0.34 -0.04 7.44 7.09 1m3hA1 TRP 272 HZ3 0.13 0.17 -0.02 -0.04 7.13 7.37 1m3hA1 TRP 272 HH2 0.20 0.16 -0.41 -0.04 7.19 7.10 1m3hA1 HIS 273 H 0.37 0.48 -0.06 -0.55 8.41 8.65 1m3hA1 HIS 273 HA 0.16 0.02 0.40 -0.75 4.63 4.46 1m3hA1 HIS 273 HB2 0.07 0.01 0.16 -0.04 3.26 3.47 1m3hA1 HIS 273 HB3 0.06 0.12 0.18 -0.04 3.20 3.52 1m3hA1 HIS 273 HD2 0.07 -0.03 0.08 -0.04 6.97 7.04 1m3hA1 HIS 273 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1m3hA1 ILE 274 H 0.18 0.53 -0.12 -0.55 8.25 8.29 1m3hA1 ILE 274 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1m3hA1 ILE 274 HB 0.17 0.02 0.12 -0.04 1.89 2.16 1m3hA1 ILE 274 HG12 0.06 0.01 -0.04 -0.04 1.49 1.48 1m3hA1 ILE 274 HG13 0.10 0.06 0.02 -0.04 1.21 1.35 1m3hA1 ILE 274 HG23 0.31 -0.00 -0.20 -0.04 0.93 1.00 1m3hA1 ILE 274 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.71 1m3hA1 ALA 275 H 0.15 0.70 -0.13 -0.55 8.40 8.57 1m3hA1 ALA 275 HA 0.21 -0.00 0.32 -0.75 4.34 4.11 1m3hA1 ALA 275 HB3 -0.30 0.01 0.06 -0.04 1.41 1.14 1m3hA1 GLN 276 H 0.10 0.53 -0.23 -0.55 8.47 8.33 1m3hA1 GLN 276 HA -0.01 0.07 0.54 -0.75 4.36 4.21 1m3hA1 GLN 276 HB2 0.18 0.04 0.17 -0.04 2.15 2.50 1m3hA1 GLN 276 HB3 0.07 -0.04 0.01 -0.04 2.02 2.01 1m3hA1 GLN 276 HG2 -0.03 0.19 0.03 -0.04 2.40 2.56 1m3hA1 GLN 276 HG3 0.13 -0.01 0.01 -0.04 2.39 2.48 1m3hA1 GLN 276 HE21 0.46 -0.09 -0.01 -0.04 6.97 7.29 1m3hA1 GLN 276 HE22 0.42 0.08 0.00 -0.04 7.69 8.15 1m3hA1 ARG 277 H 0.00 0.77 0.11 -0.55 8.46 8.79 1m3hA1 ARG 277 HA -0.01 0.07 0.57 -0.75 4.34 4.21 1m3hA1 ARG 277 HB2 -0.17 -0.05 0.11 -0.04 1.90 1.75 1m3hA1 ARG 277 HB3 -0.24 0.02 0.11 -0.04 1.80 1.65 1m3hA1 ARG 277 HG2 -0.08 0.02 -0.17 -0.04 1.67 1.40 1m3hA1 ARG 277 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 1m3hA1 ARG 277 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1m3hA1 ARG 277 HD3 -0.22 -0.03 -0.03 -0.04 3.22 2.90 1m3hA1 ASP 278 H -0.04 0.68 0.09 -0.55 8.40 8.58 1m3hA1 ASP 278 HA -0.27 0.20 0.87 -0.75 4.63 4.68 1m3hA1 ASP 278 HB2 -0.35 0.06 0.01 -0.04 2.71 2.39 1m3hA1 ASP 278 HB3 -1.47 -0.06 0.08 -0.04 2.70 1.21 1m3hA1 TYR 279 H 0.09 0.23 -0.16 -0.55 8.29 7.90 1m3hA1 TYR 279 HA 0.00 0.17 0.86 -0.75 4.56 4.84 1m3hA1 TYR 279 HB2 0.04 0.10 0.10 -0.04 3.06 3.25 1m3hA1 TYR 279 HB3 0.15 -0.04 0.11 -0.04 2.98 3.16 1m3hA1 TYR 279 HD2 0.10 0.06 -0.11 -0.04 7.15 7.15 1m3hA1 TYR 279 HE2 0.21 -0.04 -0.11 -0.04 6.85 6.87 1m3hA1 SER 280 H 0.03 0.11 -0.15 -0.55 8.46 7.90 1m3hA1 SER 280 HA -0.03 0.22 0.41 -0.75 4.49 4.34 1m3hA1 SER 280 HB2 0.04 0.14 -0.02 -0.04 3.95 4.07 1m3hA1 SER 280 HB3 0.06 -0.07 0.20 -0.04 3.93 4.07 1m3hA1 TRP 281 H 0.08 0.45 -0.20 -0.55 7.97 7.76 1m3hA1 TRP 281 HA -0.34 0.09 0.44 -0.75 4.62 4.06 1m3hA1 TRP 281 HB2 -0.67 0.03 -0.03 -0.04 3.23 2.52 1m3hA1 TRP 281 HB3 -0.51 -0.11 -0.21 -0.04 3.23 2.36 1m3hA1 TRP 281 HD1 -1.99 0.04 -0.01 -0.04 7.22 5.22 1m3hA1 TRP 281 HE1 -0.68 -0.06 -0.03 -0.04 10.20 9.39 1m3hA1 TRP 281 HE3 -0.72 0.02 -0.40 -0.04 7.59 6.45 1m3hA1 TRP 281 HZ2 -0.26 -0.12 -0.19 -0.04 7.44 6.83 1m3hA1 TRP 281 HZ3 -1.28 -0.02 -0.22 -0.04 7.13 5.57 1m3hA1 TRP 281 HH2 -0.23 -0.07 -0.11 -0.04 7.19 6.74 1m3hA1 HIS 282 H -1.46 0.26 0.19 -0.55 8.41 6.85 1m3hA1 HIS 282 HA -0.74 0.16 0.68 -0.75 4.63 3.98 1m3hA1 HIS 282 HB2 -0.52 -0.06 -0.03 -0.04 3.26 2.62 1m3hA1 HIS 282 HB3 -0.42 0.10 0.03 -0.04 3.20 2.88 1m3hA1 HIS 282 HD2 -0.11 -0.03 0.03 -0.04 6.97 6.81 1m3hA1 HIS 282 HE1 -0.08 -0.02 -0.05 -0.04 7.75 7.56 1m3hA1 PRO 283 HA -0.62 -0.05 0.50 -0.51 4.44 3.77 1m3hA1 PRO 283 HB2 -0.05 0.22 -0.08 -0.04 2.28 2.33 1m3hA1 PRO 283 HB3 0.10 -0.17 0.00 -0.04 2.02 1.91 1m3hA1 PRO 283 HG2 0.22 0.11 -0.12 -0.04 2.03 2.20 1m3hA1 PRO 283 HG3 0.10 -0.06 -0.10 -0.04 2.03 1.93 1m3hA1 PRO 283 HD2 -0.15 0.14 0.22 -0.04 3.68 3.85 1m3hA1 PRO 283 HD3 -0.35 0.16 0.18 -0.04 3.65 3.59 1m3hA1 THR 284 H -0.14 -0.08 0.17 -0.55 8.28 7.68 1m3hA1 THR 284 HA -0.15 0.31 0.98 -0.75 4.39 4.78 1m3hA1 THR 284 HB -0.09 0.02 -0.00 -0.04 4.32 4.21 1m3hA1 THR 284 HG23 -0.21 0.04 -0.11 -0.04 1.22 0.90 1m3hA1 THR 285 H -0.01 -0.03 0.16 -0.55 8.28 7.85 1m3hA1 THR 285 HA -0.01 0.18 0.54 -0.75 4.39 4.34 1m3hA1 THR 285 HB 0.01 0.03 0.05 -0.04 4.32 4.36 1m3hA1 THR 285 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1m3hA1 SER 286 H 0.04 -0.10 -0.08 -0.55 8.46 7.78 1m3hA1 SER 286 HA 0.05 -0.02 0.26 -0.75 4.49 4.03 1m3hA1 GLN 287 H 0.04 -0.09 0.14 -0.55 8.47 8.01 1m3hA1 GLN 287 HA 0.01 0.26 0.58 -0.75 4.36 4.45 1m3hA1 GLN 287 HB2 0.02 -0.07 0.03 -0.04 2.15 2.09 1m3hA1 GLN 287 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1m3hA1 GLN 287 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 1m3hA1 GLN 287 HG3 0.02 0.12 0.02 -0.04 2.39 2.50 1m3hA1 GLN 287 HE21 0.04 -0.07 0.04 -0.04 6.97 6.94 1m3hA1 GLN 287 HE22 0.03 0.17 -0.00 -0.04 7.69 7.84 1m3hA1 ALA 288 H 0.06 -0.16 0.01 -0.55 8.40 7.76 1m3hA1 ALA 288 HA 0.03 0.16 0.54 -0.75 4.34 4.32 1m3hA1 ALA 288 HB3 0.05 -0.05 0.02 -0.04 1.41 1.40 1m3hA1 LYS 289 H 0.05 0.03 0.15 -0.55 8.42 8.09 1m3hA1 LYS 289 HA 0.08 0.26 0.75 -0.75 4.32 4.66 1m3hA1 GLY 290 H 0.05 -0.10 0.02 -0.55 8.43 7.85 1m3hA1 GLY 290 HA2 0.04 0.27 0.79 -0.51 4.01 4.60 1m3hA1 GLY 290 HA3 -0.11 0.04 0.30 -0.51 4.01 3.73 1m3hA1 PRO 291 HA -0.60 -0.02 0.39 -0.51 4.44 3.70 1m3hA1 PRO 291 HB2 -0.42 0.02 0.05 -0.04 2.28 1.89 1m3hA1 PRO 291 HB3 -0.75 -0.00 0.01 -0.04 2.02 1.23 1m3hA1 PRO 291 HG2 -0.67 0.05 0.04 -0.04 2.03 1.41 1m3hA1 PRO 291 HG3 -2.31 0.07 0.00 -0.04 2.03 -0.25 1m3hA1 PRO 291 HD2 -0.41 0.11 0.17 -0.04 3.68 3.51 1m3hA1 PRO 291 HD3 -0.68 0.18 0.18 -0.04 3.65 3.28 1m3hA1 SER 292 H 0.09 0.18 0.23 -0.55 8.46 8.41 1m3hA1 SER 292 HA -0.01 0.19 0.47 -0.75 4.49 4.39 1m3hA1 SER 292 HB2 0.03 0.06 0.15 -0.04 3.95 4.14 1m3hA1 SER 292 HB3 0.01 0.23 -0.31 -0.04 3.93 3.82 1m3hA1 PRO 293 HA 0.07 0.06 0.44 -0.51 4.44 4.51 1m3hA1 PRO 293 HB2 0.04 0.09 0.04 -0.04 2.28 2.41 1m3hA1 PRO 293 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 1m3hA1 PRO 293 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 1m3hA1 PRO 293 HG3 0.02 0.13 0.11 -0.04 2.03 2.26 1m3hA1 PRO 293 HD2 0.02 0.15 0.26 -0.04 3.68 4.07 1m3hA1 PRO 293 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 1m3hA1 GLN 294 H 0.07 0.11 -0.17 -0.55 8.47 7.93 1m3hA1 GLN 294 HA 0.07 0.15 0.47 -0.75 4.36 4.29 1m3hA1 THR 295 H 0.18 0.08 -0.12 -0.55 8.28 7.87 1m3hA1 THR 295 HA 0.29 0.04 0.40 -0.75 4.39 4.36 1m3hA1 THR 295 HB 0.79 0.06 -0.12 -0.04 4.32 5.02 1m3hA1 THR 295 HG23 0.25 0.02 -0.14 -0.04 1.22 1.30 1m3hA1 ASN 296 H 0.28 0.64 -0.03 -0.55 8.53 8.86 1m3hA1 ASN 296 HA 0.40 0.05 0.37 -0.75 4.76 4.82 1m3hA1 ASN 296 HB2 0.16 0.08 0.06 -0.04 2.88 3.14 1m3hA1 ASN 296 HB3 0.20 0.02 -0.01 -0.04 2.79 2.96 1m3hA1 ASN 296 HD21 0.05 -0.02 -0.13 -0.04 7.03 6.88 1m3hA1 ASN 296 HD22 0.10 -0.00 -0.11 -0.04 7.74 7.69 1m3hA1 LYS 297 H 0.12 0.40 -0.26 -0.55 8.42 8.12 1m3hA1 LYS 297 HA 0.03 0.04 0.41 -0.75 4.32 4.05 1m3hA1 LYS 297 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1m3hA1 LYS 297 HB3 0.06 0.17 0.19 -0.04 1.79 2.16 1m3hA1 LYS 297 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 1m3hA1 LYS 297 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.41 1m3hA1 LYS 297 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1m3hA1 LYS 297 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1m3hA1 LYS 297 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1m3hA1 LYS 297 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1m3hA1 GLU 298 H 0.11 0.34 -0.23 -0.55 8.60 8.28 1m3hA1 GLU 298 HA 0.07 0.04 0.49 -0.75 4.29 4.13 1m3hA1 GLU 298 HB2 0.15 0.05 0.16 -0.04 2.09 2.41 1m3hA1 GLU 298 HB3 0.30 0.14 0.19 -0.04 1.99 2.58 1m3hA1 GLU 298 HG2 0.37 0.07 -0.05 -0.04 2.34 2.69 1m3hA1 GLU 298 HG3 0.14 0.02 0.10 -0.04 2.34 2.55 1m3hA1 LEU 299 H -0.08 0.69 -0.02 -0.55 8.37 8.41 1m3hA1 LEU 299 HA -1.24 0.03 0.33 -0.75 4.35 2.72 1m3hA1 LEU 299 HB2 -0.65 0.07 0.08 -0.04 1.64 1.11 1m3hA1 LEU 299 HB3 -0.34 0.05 0.00 -0.04 1.64 1.32 1m3hA1 LEU 299 HG -2.08 0.02 -0.09 -0.04 1.64 -0.56 1m3hA1 LEU 299 HD13 -0.46 0.01 -0.22 -0.04 0.93 0.22 1m3hA1 LEU 299 HD23 -1.55 -0.00 -0.02 -0.04 0.89 -0.73 1m3hA1 GLY 300 H -0.06 0.53 -0.27 -0.55 8.43 8.08 1m3hA1 GLY 300 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 1m3hA1 GLY 300 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 1m3hA1 ASN 301 H -0.03 0.38 -0.29 -0.55 8.53 8.03 1m3hA1 ASN 301 HA -0.02 0.02 0.49 -0.75 4.76 4.50 1m3hA1 ASN 301 HB2 0.02 0.11 0.22 -0.04 2.88 3.18 1m3hA1 ASN 301 HB3 0.00 -0.06 0.04 -0.04 2.79 2.74 1m3hA1 ASN 301 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.86 1m3hA1 ASN 301 HD22 0.03 -0.08 0.00 -0.04 7.74 7.65 1m3hA1 PHE 302 H -0.08 0.62 -0.04 -0.55 8.34 8.29 1m3hA1 PHE 302 HA -0.23 -0.01 0.40 -0.75 4.62 4.02 1m3hA1 PHE 302 HB2 -0.24 -0.04 0.10 -0.04 3.15 2.92 1m3hA1 PHE 302 HB3 -0.96 0.18 0.23 -0.04 3.06 2.47 1m3hA1 PHE 302 HD2 -1.17 -0.01 -0.02 -0.04 7.28 6.05 1m3hA1 PHE 302 HE2 -0.70 0.00 -0.04 -0.04 7.38 6.60 1m3hA1 PHE 302 HZ -0.26 0.05 -0.02 -0.04 7.32 7.05 1m3hA1 PHE 303 H -0.41 0.53 -0.17 -0.55 8.34 7.74 1m3hA1 PHE 303 HA -1.24 0.03 0.38 -0.75 4.62 3.03 1m3hA1 PHE 303 HB2 -0.32 0.12 0.06 -0.04 3.15 2.97 1m3hA1 PHE 303 HB3 -0.43 -0.03 -0.06 -0.04 3.06 2.49 1m3hA1 PHE 303 HD2 -1.26 0.01 -0.10 -0.04 7.28 5.88 1m3hA1 PHE 303 HE2 -0.65 -0.02 -0.11 -0.04 7.38 6.56 1m3hA1 PHE 303 HZ -0.25 -0.02 -0.06 -0.04 7.32 6.95 1m3hA1 ARG 304 H -0.12 0.38 -0.28 -0.55 8.46 7.88 1m3hA1 ARG 304 HA 0.02 0.06 0.55 -0.75 4.34 4.21 1m3hA1 ARG 304 HB2 -0.02 0.10 0.24 -0.04 1.90 2.18 1m3hA1 ARG 304 HB3 -0.00 -0.06 -0.00 -0.04 1.80 1.69 1m3hA1 ARG 304 HG2 0.03 0.01 0.10 -0.04 1.67 1.76 1m3hA1 ARG 304 HG3 0.02 0.07 0.07 -0.04 1.67 1.79 1m3hA1 ARG 304 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 1m3hA1 ARG 304 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.15 1m3hA1 SER 305 H -0.17 0.59 -0.01 -0.55 8.46 8.32 1m3hA1 SER 305 HA -0.06 -0.00 0.39 -0.75 4.49 4.06 1m3hA1 SER 305 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.86 1m3hA1 SER 305 HB3 -0.06 -0.07 0.10 -0.04 3.93 3.86 1m3hA1 LEU 306 H -0.51 0.32 -0.36 -0.55 8.37 7.28 1m3hA1 LEU 306 HA -0.29 0.07 0.51 -0.75 4.35 3.88 1m3hA1 LEU 306 HB2 -1.04 -0.02 0.07 -0.04 1.64 0.61 1m3hA1 LEU 306 HB3 -1.21 0.01 0.15 -0.04 1.64 0.55 1m3hA1 LEU 306 HG -0.73 0.02 -0.33 -0.04 1.64 0.56 1m3hA1 LEU 306 HD13 -0.16 -0.00 0.06 -0.04 0.93 0.79 1m3hA1 LEU 306 HD23 -0.90 -0.04 -0.05 -0.04 0.89 -0.14 1m3hA1 TRP 307 H -0.19 0.53 0.02 -0.55 7.97 7.79 1m3hA1 TRP 307 HA -0.01 0.20 0.85 -0.75 4.62 4.90 1m3hA1 TRP 307 HB2 -0.18 0.06 0.09 -0.04 3.23 3.15 1m3hA1 TRP 307 HB3 -0.33 -0.10 -0.00 -0.04 3.23 2.76 1m3hA1 TRP 307 HD1 -0.17 0.13 -0.16 -0.04 7.22 6.99 1m3hA1 TRP 307 HE1 0.04 -0.05 -0.08 -0.04 10.20 10.07 1m3hA1 TRP 307 HE3 -0.30 0.02 -0.01 -0.04 7.59 7.26 1m3hA1 TRP 307 HZ2 0.16 -0.02 -0.10 -0.04 7.44 7.43 1m3hA1 TRP 307 HZ3 -0.67 -0.04 -0.07 -0.04 7.13 6.31 1m3hA1 TRP 307 HH2 -0.53 -0.04 -0.10 -0.04 7.19 6.49 1m3hA1 GLY 308 H 0.12 0.70 0.07 -0.55 8.43 8.77 1m3hA1 GLY 308 HA2 0.13 0.06 0.30 -0.51 4.01 3.98 1m3hA1 GLY 308 HA3 0.26 0.14 0.75 -0.51 4.01 4.65 1m3hA1 PRO 309 HA 0.02 0.04 0.43 -0.51 4.44 4.42 1m3hA1 PRO 309 HB2 0.20 0.04 0.01 -0.04 2.28 2.49 1m3hA1 PRO 309 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1m3hA1 PRO 309 HG2 0.04 0.05 0.08 -0.04 2.03 2.16 1m3hA1 PRO 309 HG3 0.04 0.02 0.08 -0.04 2.03 2.14 1m3hA1 PRO 309 HD2 0.12 0.15 0.21 -0.04 3.68 4.11 1m3hA1 PRO 309 HD3 0.10 0.14 0.22 -0.04 3.65 4.07 1m3hA1 TYR 310 H 0.40 0.20 -0.39 -0.55 8.29 7.94 1m3hA1 TYR 310 HA 0.04 0.30 0.74 -0.75 4.56 4.88 1m3hA1 TYR 310 HB2 0.20 0.04 0.03 -0.04 3.06 3.29 1m3hA1 TYR 310 HB3 0.22 -0.07 0.18 -0.04 2.98 3.27 1m3hA1 TYR 310 HD2 -0.94 -0.05 -0.09 -0.04 7.15 6.02 1m3hA1 TYR 310 HE2 -0.60 0.01 -0.03 -0.04 6.85 6.19 1m3hA1 ALA 311 H 0.16 0.40 -0.40 -0.55 8.40 8.02 1m3hA1 ALA 311 HA 0.16 -0.01 0.24 -0.75 4.34 3.97 1m3hA1 ALA 311 HB3 0.19 0.06 -0.04 -0.04 1.41 1.58 1m3hA1 GLY 312 H 0.06 0.30 -0.25 -0.55 8.43 8.00 1m3hA1 GLY 312 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.72 1m3hA1 GLY 312 HA3 0.01 0.22 0.18 -0.51 4.01 3.91 1m3hA1 TRP 313 H 0.53 0.31 -0.25 -0.55 7.97 8.00 1m3hA1 TRP 313 HA -0.04 0.03 0.38 -0.75 4.62 4.23 1m3hA1 TRP 313 HB2 0.50 0.19 0.15 -0.04 3.23 4.02 1m3hA1 TRP 313 HB3 0.47 -0.02 -0.01 -0.04 3.23 3.63 1m3hA1 TRP 313 HD1 -0.01 0.06 0.08 -0.04 7.22 7.31 1m3hA1 TRP 313 HE1 -0.05 0.02 0.00 -0.04 10.20 10.13 1m3hA1 TRP 313 HE3 0.26 0.05 0.03 -0.04 7.59 7.89 1m3hA1 TRP 313 HZ2 0.06 0.02 -0.01 -0.04 7.44 7.48 1m3hA1 TRP 313 HZ3 0.07 0.10 0.02 -0.04 7.13 7.28 1m3hA1 TRP 313 HH2 0.05 0.13 0.06 -0.04 7.19 7.39 1m3hA1 ALA 314 H -0.62 0.44 -0.14 -0.55 8.40 7.53 1m3hA1 ALA 314 HA -1.87 0.01 0.37 -0.75 4.34 2.10 1m3hA1 ALA 314 HB3 -2.80 0.03 0.05 -0.04 1.41 -1.35 1m3hA1 GLN 315 H -0.51 0.81 -0.08 -0.55 8.47 8.15 1m3hA1 GLN 315 HA -0.29 -0.08 0.34 -0.75 4.36 3.57 1m3hA1 GLN 315 HB2 -0.04 -0.05 0.02 -0.04 2.15 2.03 1m3hA1 GLN 315 HB3 -0.16 0.29 0.16 -0.04 2.02 2.27 1m3hA1 GLN 315 HG2 -0.11 -0.14 -0.05 -0.04 2.40 2.06 1m3hA1 GLN 315 HG3 -0.14 -0.04 -0.05 -0.04 2.39 2.12 1m3hA1 GLN 315 HE21 -0.56 0.04 -0.12 -0.04 6.97 6.28 1m3hA1 GLN 315 HE22 -0.22 -0.13 -0.11 -0.04 7.69 7.19 1m3hA1 ALA 316 H -0.23 0.49 -0.43 -0.55 8.40 7.68 1m3hA1 ALA 316 HA -0.09 -0.05 0.31 -0.75 4.34 3.76 1m3hA1 ALA 316 HB3 -0.16 0.07 0.00 -0.04 1.41 1.28 1m3hA1 VAL 317 H -0.20 0.43 -0.22 -0.55 8.24 7.71 1m3hA1 VAL 317 HA -0.00 0.03 0.35 -0.75 4.13 3.75 1m3hA1 VAL 317 HB -0.10 0.10 0.19 -0.04 2.12 2.26 1m3hA1 VAL 317 HG13 -0.26 0.00 -0.10 -0.04 0.97 0.57 1m3hA1 VAL 317 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 1m3hA1 LEU 318 H -0.19 0.39 -0.07 -0.55 8.37 7.95 1m3hA1 LEU 318 HA -0.17 0.06 0.37 -0.75 4.35 3.85 1m3hA1 LEU 318 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1m3hA1 LEU 318 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.56 1m3hA1 LEU 318 HG -0.08 0.10 -0.03 -0.04 1.64 1.59 1m3hA1 LEU 318 HD13 0.58 -0.02 -0.10 -0.04 0.93 1.35 1m3hA1 LEU 318 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.56 1m3hA1 PHE 319 H 0.05 0.80 -0.10 -0.55 8.34 8.54 1m3hA1 PHE 319 HA -0.04 -0.10 0.36 -0.75 4.62 4.08 1m3hA1 PHE 319 HB2 -0.10 -0.04 0.05 -0.04 3.15 3.03 1m3hA1 PHE 319 HB3 -0.12 0.13 0.13 -0.04 3.06 3.15 1m3hA1 PHE 319 HD2 -0.07 0.01 -0.11 -0.04 7.28 7.06 1m3hA1 PHE 319 HE2 -0.15 0.04 -0.00 -0.04 7.38 7.22 1m3hA1 PHE 319 HZ -0.19 -0.05 -0.01 -0.04 7.32 7.02 1m3hA1 SER 320 H 0.07 0.90 -0.07 -0.55 8.46 8.81 1m3hA1 SER 320 HA -0.05 -0.02 0.50 -0.75 4.49 4.17 1m3hA1 SER 320 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1m3hA1 SER 320 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 1m3hA1 ALA 321 H -0.25 0.58 -0.17 -0.55 8.40 8.02 1m3hA1 ALA 321 HA -0.78 0.04 0.42 -0.75 4.34 3.27 1m3hA1 ALA 321 HB3 -1.05 -0.00 0.05 -0.04 1.41 0.36 1m3hA1 ASP 322 H -0.25 0.31 -0.65 -0.55 8.40 7.27 1m3hA1 ASP 322 HA -0.11 0.05 0.57 -0.75 4.63 4.38 1m3hA1 ASP 322 HB2 -0.08 0.18 0.08 -0.04 2.71 2.85 1m3hA1 ASP 322 HB3 -0.11 0.01 0.10 -0.04 2.70 2.67 1m3hA1 LEU 323 H -0.29 0.45 0.05 -0.55 8.37 8.04 1m3hA1 LEU 323 HA -0.03 -0.04 0.40 -0.75 4.35 3.92 1m3hA1 LEU 323 HB2 -0.13 0.17 0.17 -0.04 1.64 1.81 1m3hA1 LEU 323 HB3 -0.06 -0.07 0.04 -0.04 1.64 1.51 1m3hA1 LEU 323 HG -0.86 0.18 0.12 -0.04 1.64 1.04 1m3hA1 LEU 323 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 1m3hA1 LEU 323 HD23 -0.32 -0.05 0.03 -0.04 0.89 0.51 1m3hA1 ARG 324 H -0.07 0.38 -0.36 -0.55 8.46 7.85 1m3hA1 ARG 324 HA 0.07 0.01 0.39 -0.75 4.34 4.06 1m3hA1 ARG 324 HB2 0.16 0.06 0.06 -0.04 1.90 2.13 1m3hA1 ARG 324 HB3 0.23 0.00 0.15 -0.04 1.80 2.14 1m3hA1 ARG 324 HG2 0.03 0.27 0.11 -0.04 1.67 2.04 1m3hA1 ARG 324 HG3 0.20 -0.05 -0.01 -0.04 1.67 1.78 1m3hA1 ARG 324 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.19 1m3hA1 ARG 324 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 1m3hA1 GLN 325 H 0.02 0.59 -0.95 -0.55 8.47 7.58 1m3hA1 GLN 325 HA 0.06 0.01 0.26 -0.75 4.36 3.94