============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 30.413 -15.751 13.313 -99.200 -91.000 TYR 31 0.840 12.658 -17.033 10.880 -99.200 -91.000 TYR 36 0.840 15.512 -19.898 16.588 -99.200 -91.000 TYR 37 0.840 17.414 -17.626 24.159 -99.200 -91.000 PHE 38 1.000 22.196 -16.340 17.540 -99.200 -91.000 TRP 40 1.040 29.647 -13.131 20.001 -99.200 -91.000 TRP6 40 1.020 27.325 -12.917 19.601 -99.200 -91.000 TYR 42 0.840 36.356 -13.853 29.452 -99.200 -91.000 PHE 57 1.000 24.223 -8.834 29.465 -99.200 -91.000 PHE 66 1.000 10.674 -4.916 31.383 -99.200 -91.000 TYR 89 0.840 -3.816 9.718 39.770 -99.200 -91.000 TRP 90 1.040 3.391 14.756 45.107 -99.200 -91.000 TRP6 90 1.020 5.508 14.824 44.057 -99.200 -91.000 TRP 98 1.040 4.157 21.063 38.524 -99.200 -91.000 TRP6 98 1.020 4.883 19.043 37.506 -99.200 -91.000 HIS 105 0.900 0.204 17.081 28.542 -99.200 -91.000 TYR 109 0.840 9.962 10.320 27.024 -99.200 -91.000 PHE 131 1.000 13.972 18.494 39.707 -99.200 -91.000 TYR 132 0.840 9.396 16.034 39.675 -99.200 -91.000 TRP 135 1.040 10.451 21.932 34.982 -99.200 -91.000 TRP6 135 1.020 8.198 21.712 34.303 -99.200 -91.000 TRP 139 1.040 9.554 24.709 24.462 -99.200 -91.000 TRP6 139 1.020 11.037 23.018 25.198 -99.200 -91.000 TYR 147 0.840 14.934 9.416 26.513 -99.200 -91.000 PHE 155 1.000 2.607 6.945 33.164 -99.200 -91.000 PHE 167 1.000 8.175 1.567 38.915 -99.200 -91.000 PHE 176 1.000 9.917 -6.982 36.454 -99.200 -91.000 HIS 183 0.900 15.907 -16.733 37.093 -99.200 -91.000 TRP 185 1.040 15.992 -10.416 39.951 -99.200 -91.000 TRP6 185 1.020 14.297 -11.230 41.378 -99.200 -91.000 TYR 196 0.840 24.161 -6.396 38.734 -99.200 -91.000 TRP 198 1.040 31.475 -7.143 38.570 -99.200 -91.000 TRP6 198 1.020 31.006 -5.406 40.107 -99.200 -91.000 TYR 200 0.840 34.196 -5.142 32.679 -99.200 -91.000 HIS 207 0.900 27.371 -4.527 39.377 -99.200 -91.000 TRP 230 1.040 9.859 -6.311 27.665 -99.200 -91.000 TRP6 230 1.020 7.840 -5.861 28.844 -99.200 -91.000 TYR 256 0.840 -0.777 7.024 23.893 -99.200 -91.000 TRP 257 1.040 2.288 12.958 22.425 -99.200 -91.000 TRP6 257 1.020 1.114 15.030 22.401 -99.200 -91.000 TYR 263 0.840 3.488 7.544 13.745 -99.200 -91.000 TRP 268 1.040 7.148 -1.086 24.066 -99.200 -91.000 TRP6 268 1.020 9.222 -2.167 23.701 -99.200 -91.000 TRP 273 1.040 8.282 -3.828 7.691 -99.200 -91.000 TRP6 273 1.020 10.597 -3.934 8.147 -99.200 -91.000 TRP 309 1.040 12.343 -0.367 14.093 -99.200 -91.000 TRP6 309 1.020 13.688 -2.152 13.275 -99.200 -91.000 HIS 311 0.900 13.358 2.409 17.570 -99.200 -91.000 PHE 319 1.000 25.843 -3.793 32.535 -99.200 -91.000 TYR 322 0.840 17.668 -1.148 18.901 -99.200 -91.000 PHE 325 1.000 8.009 -5.101 19.765 -99.200 -91.000 TYR 341 0.840 27.108 -1.356 21.439 -99.200 -91.000 TRP 351 1.040 18.209 -2.126 7.921 -99.200 -91.000 TRP6 351 1.020 15.952 -2.070 7.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixhB1 ALA 4 HA -0.16 0.01 0.20 -0.75 4.34 3.64 3ixhB1 ALA 4 HB3 -0.18 -0.03 0.03 -0.04 1.41 1.19 3ixhB1 PRO 5 HA -0.08 0.10 0.62 -0.51 4.44 4.58 3ixhB1 PRO 5 HB2 -0.23 -0.13 0.03 -0.04 2.28 1.91 3ixhB1 PRO 5 HB3 -0.09 0.04 0.13 -0.04 2.02 2.06 3ixhB1 PRO 5 HG2 -0.17 0.08 0.07 -0.04 2.03 1.98 3ixhB1 PRO 5 HG3 -0.05 0.08 0.08 -0.04 2.03 2.09 3ixhB1 PRO 5 HD2 -0.75 0.07 0.18 -0.04 3.68 3.14 3ixhB1 PRO 5 HD3 -0.38 0.19 0.13 -0.04 3.65 3.56 3ixhB1 GLN 6 H -0.05 0.17 0.19 -0.55 8.47 8.23 3ixhB1 GLN 6 HA -0.03 0.12 0.24 -0.75 4.36 3.94 3ixhB1 GLN 6 HB2 -0.02 0.06 0.15 -0.04 2.15 2.29 3ixhB1 GLN 6 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 3ixhB1 GLN 6 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.39 3ixhB1 GLN 6 HG3 -0.01 0.02 0.01 -0.04 2.39 2.38 3ixhB1 GLN 6 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.87 3ixhB1 GLN 6 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 3ixhB1 GLN 7 H -0.09 0.08 -0.22 -0.55 8.47 7.70 3ixhB1 GLN 7 HA -0.05 0.08 0.33 -0.75 4.36 3.96 3ixhB1 GLN 7 HB2 -0.08 0.08 0.05 -0.04 2.15 2.17 3ixhB1 GLN 7 HB3 -0.07 -0.02 0.07 -0.04 2.02 1.96 3ixhB1 GLN 7 HG2 -0.25 -0.01 -0.14 -0.04 2.40 1.96 3ixhB1 GLN 7 HG3 -0.16 0.12 -0.07 -0.04 2.39 2.25 3ixhB1 GLN 7 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 3ixhB1 GLN 7 HE22 -0.34 0.08 -0.01 -0.04 7.69 7.38 3ixhB1 ILE 8 H -0.18 0.21 -0.29 -0.55 8.25 7.44 3ixhB1 ILE 8 HA -0.14 0.10 0.56 -0.75 4.18 3.95 3ixhB1 ILE 8 HB -0.20 0.12 0.09 -0.04 1.89 1.85 3ixhB1 ILE 8 HG12 -0.42 0.04 -0.03 -0.04 1.49 1.04 3ixhB1 ILE 8 HG13 -0.48 -0.11 -0.02 -0.04 1.21 0.56 3ixhB1 ILE 8 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 3ixhB1 ILE 8 HD13 -0.69 0.02 0.01 -0.04 0.88 0.18 3ixhB1 ASN 9 H 0.01 0.44 -0.06 -0.55 8.53 8.37 3ixhB1 ASN 9 HA 0.28 0.01 0.35 -0.75 4.76 4.65 3ixhB1 ASN 9 HB2 0.03 0.07 0.04 -0.04 2.88 2.98 3ixhB1 ASN 9 HB3 0.08 -0.04 -0.01 -0.04 2.79 2.78 3ixhB1 ASN 9 HD21 -0.03 0.18 -0.05 -0.04 7.03 7.09 3ixhB1 ASN 9 HD22 -0.01 -0.08 -0.16 -0.04 7.74 7.45 3ixhB1 ASP 10 H 0.00 0.43 -0.46 -0.55 8.40 7.83 3ixhB1 ASP 10 HA 0.08 0.01 0.37 -0.75 4.63 4.33 3ixhB1 ASP 10 HB2 0.01 0.05 0.06 -0.04 2.71 2.79 3ixhB1 ASP 10 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 3ixhB1 ILE 11 H -0.03 0.42 -0.08 -0.55 8.25 8.02 3ixhB1 ILE 11 HA -0.01 0.05 0.41 -0.75 4.18 3.88 3ixhB1 ILE 11 HB -0.04 0.03 0.09 -0.04 1.89 1.93 3ixhB1 ILE 11 HG12 -0.05 0.12 -0.04 -0.04 1.49 1.48 3ixhB1 ILE 11 HG13 -0.03 -0.07 -0.17 -0.04 1.21 0.89 3ixhB1 ILE 11 HG23 -0.07 0.05 0.09 -0.04 0.93 0.96 3ixhB1 ILE 11 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 3ixhB1 VAL 12 H -0.07 0.62 -0.09 -0.55 8.24 8.15 3ixhB1 VAL 12 HA -0.08 0.01 0.43 -0.75 4.13 3.73 3ixhB1 VAL 12 HB -0.38 0.07 0.05 -0.04 2.12 1.82 3ixhB1 VAL 12 HG13 -0.50 -0.02 -0.13 -0.04 0.97 0.28 3ixhB1 VAL 12 HG23 -0.49 0.05 -0.05 -0.04 0.95 0.43 3ixhB1 HIS 13 H 0.15 0.59 -0.19 -0.55 8.41 8.41 3ixhB1 HIS 13 HA 0.24 -0.07 0.35 -0.75 4.63 4.41 3ixhB1 HIS 13 HB2 0.12 0.03 0.14 -0.04 3.26 3.52 3ixhB1 HIS 13 HB3 0.07 0.12 0.15 -0.04 3.20 3.49 3ixhB1 HIS 13 HD2 0.05 0.01 -0.04 -0.04 6.97 6.94 3ixhB1 HIS 13 HE1 0.15 -0.02 0.00 -0.04 7.75 7.85 3ixhB1 ARG 14 H 0.03 0.53 -0.15 -0.55 8.46 8.32 3ixhB1 ARG 14 HA -0.14 0.05 0.54 -0.75 4.34 4.03 3ixhB1 ARG 14 HB2 -0.01 0.09 0.10 -0.04 1.90 2.03 3ixhB1 ARG 14 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.76 3ixhB1 ARG 14 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 3ixhB1 ARG 14 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 3ixhB1 ARG 14 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3ixhB1 ARG 14 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3ixhB1 THR 15 H -0.01 0.27 -0.54 -0.55 8.28 7.46 3ixhB1 THR 15 HA -0.03 0.14 0.89 -0.75 4.39 4.64 3ixhB1 THR 15 HB -0.01 0.01 0.14 -0.04 4.32 4.42 3ixhB1 THR 15 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 3ixhB1 ILE 16 H -0.03 0.68 0.23 -0.55 8.25 8.57 3ixhB1 ILE 16 HA -0.19 0.05 0.43 -0.75 4.18 3.71 3ixhB1 ILE 16 HB -0.28 0.04 0.01 -0.04 1.89 1.63 3ixhB1 ILE 16 HG12 -0.05 0.07 0.10 -0.04 1.49 1.57 3ixhB1 ILE 16 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.08 3ixhB1 ILE 16 HG23 -0.84 -0.01 -0.18 -0.04 0.93 -0.14 3ixhB1 ILE 16 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.67 3ixhB1 THR 17 H -0.01 0.29 -0.04 -0.55 8.28 7.97 3ixhB1 THR 17 HA -0.35 -0.00 0.37 -0.75 4.39 3.65 3ixhB1 THR 17 HB -0.02 0.29 0.15 -0.04 4.32 4.70 3ixhB1 THR 17 HG23 0.26 -0.03 -0.07 -0.04 1.22 1.34 3ixhB1 PRO 18 HA -0.06 0.01 0.50 -0.51 4.44 4.37 3ixhB1 PRO 18 HB2 -0.06 0.09 -0.05 -0.04 2.28 2.21 3ixhB1 PRO 18 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 3ixhB1 PRO 18 HG2 -0.07 0.32 0.02 -0.04 2.03 2.25 3ixhB1 PRO 18 HG3 -0.09 -0.04 0.02 -0.04 2.03 1.88 3ixhB1 PRO 18 HD2 -0.09 0.10 -0.61 -0.04 3.68 3.04 3ixhB1 PRO 18 HD3 -0.12 0.26 0.03 -0.04 3.65 3.78 3ixhB1 LEU 19 H -0.12 0.42 -0.31 -0.55 8.37 7.81 3ixhB1 LEU 19 HA -0.09 -0.02 0.45 -0.75 4.35 3.93 3ixhB1 LEU 19 HB2 -0.08 0.03 0.10 -0.04 1.64 1.66 3ixhB1 LEU 19 HB3 -0.18 0.15 0.17 -0.04 1.64 1.74 3ixhB1 LEU 19 HG -0.29 -0.01 -0.37 -0.04 1.64 0.93 3ixhB1 LEU 19 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3ixhB1 LEU 19 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3ixhB1 ILE 20 H -0.30 0.64 -0.15 -0.55 8.25 7.89 3ixhB1 ILE 20 HA -0.27 -0.05 0.35 -0.75 4.18 3.45 3ixhB1 ILE 20 HB -0.32 0.15 0.10 -0.04 1.89 1.79 3ixhB1 ILE 20 HG12 -0.38 -0.07 -0.10 -0.04 1.49 0.90 3ixhB1 ILE 20 HG13 -0.56 0.20 -0.01 -0.04 1.21 0.80 3ixhB1 ILE 20 HG23 -0.13 -0.04 -0.14 -0.04 0.93 0.58 3ixhB1 ILE 20 HD13 -1.12 -0.03 -0.18 -0.04 0.88 -0.49 3ixhB1 GLU 21 H -0.12 0.39 -0.22 -0.55 8.60 8.11 3ixhB1 GLU 21 HA -0.05 0.04 0.52 -0.75 4.29 4.05 3ixhB1 GLU 21 HB2 -0.05 0.08 0.18 -0.04 2.09 2.27 3ixhB1 GLU 21 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 3ixhB1 GLU 21 HG2 -0.02 0.15 0.02 -0.04 2.34 2.44 3ixhB1 GLU 21 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 3ixhB1 GLN 22 H -0.07 0.71 0.05 -0.55 8.47 8.61 3ixhB1 GLN 22 HA -0.03 0.01 0.49 -0.75 4.36 4.08 3ixhB1 GLN 22 HB2 -0.05 0.09 0.13 -0.04 2.15 2.28 3ixhB1 GLN 22 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 3ixhB1 GLN 22 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 3ixhB1 GLN 22 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.33 3ixhB1 GLN 22 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 3ixhB1 GLN 22 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 3ixhB1 GLN 23 H -0.11 0.37 -0.37 -0.55 8.47 7.82 3ixhB1 GLN 23 HA -0.03 0.12 0.72 -0.75 4.36 4.42 3ixhB1 GLN 23 HB2 -0.27 0.04 -0.04 -0.04 2.15 1.84 3ixhB1 GLN 23 HB3 -0.13 -0.06 0.03 -0.04 2.02 1.82 3ixhB1 GLN 23 HG2 -0.09 0.07 -0.08 -0.04 2.40 2.26 3ixhB1 GLN 23 HG3 -0.20 -0.06 -0.09 -0.04 2.39 2.00 3ixhB1 GLN 23 HE21 0.06 -0.06 -0.03 -0.04 6.97 6.90 3ixhB1 GLN 23 HE22 0.04 -0.01 -0.07 -0.04 7.69 7.61 3ixhB1 LYS 24 H -0.07 0.23 -0.33 -0.55 8.42 7.69 3ixhB1 LYS 24 HA -0.04 0.07 0.31 -0.75 4.32 3.90 3ixhB1 LYS 24 HB2 -0.01 0.06 -0.14 -0.04 1.87 1.74 3ixhB1 LYS 24 HB3 -0.02 -0.08 0.11 -0.04 1.79 1.76 3ixhB1 LYS 24 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.35 3ixhB1 LYS 24 HG3 -0.02 0.22 -0.12 -0.04 1.46 1.49 3ixhB1 LYS 24 HD2 -0.01 0.03 -0.18 -0.04 1.69 1.49 3ixhB1 LYS 24 HD3 -0.00 -0.08 -0.05 -0.04 1.68 1.50 3ixhB1 LYS 24 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3ixhB1 LYS 24 HE3 -0.01 0.12 -0.02 -0.04 2.99 3.03 3ixhB1 ILE 25 H -0.11 0.31 -0.08 -0.55 8.25 7.81 3ixhB1 ILE 25 HA -0.03 0.15 0.55 -0.75 4.18 4.09 3ixhB1 ILE 25 HB -0.18 -0.04 0.03 -0.04 1.89 1.67 3ixhB1 ILE 25 HG12 -0.16 0.02 -0.08 -0.04 1.49 1.22 3ixhB1 ILE 25 HG13 -0.24 0.07 -0.26 -0.04 1.21 0.74 3ixhB1 ILE 25 HG23 0.00 -0.06 -0.18 -0.04 0.93 0.64 3ixhB1 ILE 25 HD13 -0.86 -0.02 -0.14 -0.04 0.88 -0.18 3ixhB1 PRO 26 HA -0.01 0.05 0.46 -0.51 4.44 4.44 3ixhB1 PRO 26 HB2 -0.01 0.13 0.05 -0.04 2.28 2.41 3ixhB1 PRO 26 HB3 -0.21 -0.09 0.08 -0.04 2.02 1.76 3ixhB1 PRO 26 HG2 -0.16 0.10 0.12 -0.04 2.03 2.04 3ixhB1 PRO 26 HG3 -0.21 0.00 0.08 -0.04 2.03 1.86 3ixhB1 PRO 26 HD2 0.05 0.06 0.12 -0.04 3.68 3.87 3ixhB1 PRO 26 HD3 -0.01 0.36 0.34 -0.04 3.65 4.30 3ixhB1 GLY 27 H 0.11 0.14 -0.16 -0.55 8.43 7.97 3ixhB1 GLY 27 HA2 0.19 0.15 0.65 -0.51 4.01 4.50 3ixhB1 GLY 27 HA3 0.23 0.19 0.11 -0.51 4.01 4.04 3ixhB1 MET 28 H 0.36 0.50 0.21 -0.55 8.47 9.00 3ixhB1 MET 28 HA 0.27 0.33 1.00 -0.75 4.52 5.36 3ixhB1 MET 28 HB2 0.00 -0.04 -0.34 -0.04 2.15 1.73 3ixhB1 MET 28 HB3 0.12 -0.06 -0.11 -0.04 2.03 1.93 3ixhB1 MET 28 HG2 0.03 -0.04 -0.25 -0.04 2.63 2.33 3ixhB1 MET 28 HG3 0.06 0.19 -0.06 -0.04 2.56 2.72 3ixhB1 MET 28 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 3ixhB1 ALA 29 H 0.03 0.69 0.38 -0.55 8.40 8.96 3ixhB1 ALA 29 HA 0.38 0.31 0.96 -0.75 4.34 5.24 3ixhB1 ALA 29 HB3 0.17 -0.03 0.07 -0.04 1.41 1.58 3ixhB1 VAL 30 H 0.45 0.64 0.35 -0.55 8.24 9.13 3ixhB1 VAL 30 HA 0.23 0.35 1.02 -0.75 4.13 4.98 3ixhB1 VAL 30 HB 0.59 -0.07 0.07 -0.04 2.12 2.68 3ixhB1 VAL 30 HG13 0.17 0.01 -0.18 -0.04 0.97 0.93 3ixhB1 VAL 30 HG23 0.20 -0.02 -0.13 -0.04 0.95 0.96 3ixhB1 ALA 31 H 0.20 0.42 0.36 -0.55 8.40 8.83 3ixhB1 ALA 31 HA 0.16 0.42 1.03 -0.75 4.34 5.20 3ixhB1 ALA 31 HB3 0.09 -0.03 0.03 -0.04 1.41 1.46 3ixhB1 VAL 32 H 0.18 0.60 0.35 -0.55 8.24 8.82 3ixhB1 VAL 32 HA 0.09 0.26 1.07 -0.75 4.13 4.80 3ixhB1 VAL 32 HB 0.29 -0.04 0.15 -0.04 2.12 2.48 3ixhB1 VAL 32 HG13 0.10 0.01 -0.19 -0.04 0.97 0.86 3ixhB1 VAL 32 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 3ixhB1 ILE 33 H 0.04 0.64 0.20 -0.55 8.25 8.58 3ixhB1 ILE 33 HA 0.03 0.29 0.80 -0.75 4.18 4.54 3ixhB1 ILE 33 HB -0.04 -0.15 0.08 -0.04 1.89 1.74 3ixhB1 ILE 33 HG12 -0.09 0.05 -0.20 -0.04 1.49 1.21 3ixhB1 ILE 33 HG13 -0.07 0.02 -0.26 -0.04 1.21 0.85 3ixhB1 ILE 33 HG23 -0.07 0.03 -0.39 -0.04 0.93 0.46 3ixhB1 ILE 33 HD13 -0.02 -0.06 -0.28 -0.04 0.88 0.49 3ixhB1 TYR 34 H 0.24 0.76 0.27 -0.55 8.29 9.01 3ixhB1 TYR 34 HA 0.01 0.17 0.97 -0.75 4.56 4.95 3ixhB1 TYR 34 HB2 0.06 -0.02 -0.12 -0.04 3.06 2.94 3ixhB1 TYR 34 HB3 0.23 0.02 0.10 -0.04 2.98 3.29 3ixhB1 TYR 34 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 3ixhB1 TYR 34 HE2 -0.02 0.11 0.05 -0.04 6.85 6.94 3ixhB1 GLN 35 H -0.42 0.25 0.19 -0.55 8.47 7.95 3ixhB1 GLN 35 HA -0.23 0.11 0.40 -0.75 4.36 3.89 3ixhB1 GLN 35 HB2 -0.24 0.03 0.16 -0.04 2.15 2.06 3ixhB1 GLN 35 HB3 -0.20 -0.01 0.23 -0.04 2.02 1.99 3ixhB1 GLN 35 HG2 -0.46 0.10 0.12 -0.04 2.40 2.12 3ixhB1 GLN 35 HG3 -1.36 -0.06 -0.02 -0.04 2.39 0.90 3ixhB1 GLN 35 HE21 -0.10 -0.05 0.03 -0.04 6.97 6.82 3ixhB1 GLN 35 HE22 -0.22 0.06 0.05 -0.04 7.69 7.54 3ixhB1 GLY 36 H -0.10 0.42 -0.25 -0.55 8.43 7.96 3ixhB1 GLY 36 HA2 -0.09 -0.03 0.18 -0.51 4.01 3.56 3ixhB1 GLY 36 HA3 -0.09 0.05 0.33 -0.51 4.01 3.80 3ixhB1 LYS 37 H -0.01 0.59 -0.35 -0.55 8.42 8.10 3ixhB1 LYS 37 HA -0.12 0.20 0.98 -0.75 4.32 4.62 3ixhB1 LYS 37 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 3ixhB1 LYS 37 HB3 -0.25 0.02 0.07 -0.04 1.79 1.58 3ixhB1 LYS 37 HG2 -0.06 0.02 -0.08 -0.04 1.46 1.30 3ixhB1 LYS 37 HG3 -0.01 0.12 -0.00 -0.04 1.46 1.52 3ixhB1 LYS 37 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 3ixhB1 LYS 37 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 3ixhB1 LYS 37 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3ixhB1 LYS 37 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 3ixhB1 PRO 38 HA -0.23 0.21 0.68 -0.51 4.44 4.59 3ixhB1 PRO 38 HB2 -0.61 -0.04 -0.09 -0.04 2.28 1.50 3ixhB1 PRO 38 HB3 -0.19 -0.00 -0.05 -0.04 2.02 1.74 3ixhB1 PRO 38 HG2 -0.07 -0.01 0.07 -0.04 2.03 1.98 3ixhB1 PRO 38 HG3 -0.06 0.06 0.01 -0.04 2.03 2.00 3ixhB1 PRO 38 HD2 -0.23 0.08 0.24 -0.04 3.68 3.72 3ixhB1 PRO 38 HD3 -0.13 0.22 0.26 -0.04 3.65 3.96 3ixhB1 TYR 39 H -0.15 0.36 0.33 -0.55 8.29 8.28 3ixhB1 TYR 39 HA -0.27 0.13 0.84 -0.75 4.56 4.51 3ixhB1 TYR 39 HB2 0.10 -0.03 0.17 -0.04 3.06 3.26 3ixhB1 TYR 39 HB3 -0.14 0.01 0.06 -0.04 2.98 2.86 3ixhB1 TYR 39 HD2 -0.02 0.10 0.06 -0.04 7.15 7.26 3ixhB1 TYR 39 HE2 0.08 0.03 0.02 -0.04 6.85 6.94 3ixhB1 TYR 40 H -0.14 0.20 0.20 -0.55 8.29 8.00 3ixhB1 TYR 40 HA 0.12 0.35 0.95 -0.75 4.56 5.24 3ixhB1 TYR 40 HB2 -0.10 -0.00 0.06 -0.04 3.06 2.98 3ixhB1 TYR 40 HB3 -0.00 -0.02 -0.03 -0.04 2.98 2.89 3ixhB1 TYR 40 HD2 0.00 0.04 -0.09 -0.04 7.15 7.07 3ixhB1 TYR 40 HE2 -0.01 0.08 -0.13 -0.04 6.85 6.74 3ixhB1 PHE 41 H 0.38 0.53 0.40 -0.55 8.34 9.10 3ixhB1 PHE 41 HA -0.17 0.13 0.87 -0.75 4.62 4.69 3ixhB1 PHE 41 HB2 0.25 -0.05 0.07 -0.04 3.15 3.37 3ixhB1 PHE 41 HB3 -0.53 0.03 0.01 -0.04 3.06 2.52 3ixhB1 PHE 41 HD2 0.01 0.10 -0.10 -0.04 7.28 7.25 3ixhB1 PHE 41 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 3ixhB1 PHE 41 HZ -0.02 -0.05 -0.22 -0.04 7.32 6.98 3ixhB1 THR 42 H -0.37 0.22 0.21 -0.55 8.28 7.79 3ixhB1 THR 42 HA 0.26 0.36 0.99 -0.75 4.39 5.25 3ixhB1 THR 42 HB 0.11 0.07 0.08 -0.04 4.32 4.54 3ixhB1 THR 42 HG23 0.11 -0.05 -0.27 -0.04 1.22 0.97 3ixhB1 TRP 43 H 0.37 0.44 0.31 -0.55 7.97 8.54 3ixhB1 TRP 43 HA 0.03 0.09 0.78 -0.75 4.62 4.76 3ixhB1 TRP 43 HB2 0.07 -0.06 0.00 -0.04 3.23 3.21 3ixhB1 TRP 43 HB3 0.02 0.04 -0.05 -0.04 3.23 3.21 3ixhB1 TRP 43 HD1 0.05 -0.00 0.01 -0.04 7.22 7.23 3ixhB1 TRP 43 HE1 0.14 -0.02 -0.02 -0.04 10.20 10.25 3ixhB1 TRP 43 HE3 0.13 0.16 -0.38 -0.04 7.59 7.45 3ixhB1 TRP 43 HZ2 0.11 -0.02 -0.14 -0.04 7.44 7.35 3ixhB1 TRP 43 HZ3 0.16 0.01 -0.31 -0.04 7.13 6.95 3ixhB1 TRP 43 HH2 -0.04 -0.01 -0.16 -0.04 7.19 6.95 3ixhB1 GLY 44 H 0.06 0.10 0.17 -0.55 8.43 8.21 3ixhB1 GLY 44 HA2 -0.31 0.01 0.38 -0.51 4.01 3.58 3ixhB1 GLY 44 HA3 -0.01 0.27 0.39 -0.51 4.01 4.15 3ixhB1 TYR 45 H 0.09 0.76 0.32 -0.55 8.29 8.91 3ixhB1 TYR 45 HA 0.10 0.17 0.73 -0.75 4.56 4.80 3ixhB1 TYR 45 HB2 0.02 0.01 -0.04 -0.04 3.06 3.01 3ixhB1 TYR 45 HB3 0.07 -0.13 -0.40 -0.04 2.98 2.48 3ixhB1 TYR 45 HD2 0.03 0.07 -0.36 -0.04 7.15 6.85 3ixhB1 TYR 45 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 3ixhB1 ALA 46 H 0.24 0.49 -0.01 -0.55 8.40 8.57 3ixhB1 ALA 46 HA 0.16 0.11 0.67 -0.75 4.34 4.53 3ixhB1 ALA 46 HB3 0.11 -0.01 -0.04 -0.04 1.41 1.43 3ixhB1 ASP 47 H 0.24 0.36 -0.11 -0.55 8.40 8.33 3ixhB1 ASP 47 HA 0.40 0.13 0.74 -0.75 4.63 5.15 3ixhB1 ASP 47 HB2 0.30 0.15 -0.16 -0.04 2.71 2.96 3ixhB1 ASP 47 HB3 0.16 -0.10 0.13 -0.04 2.70 2.85 3ixhB1 ILE 48 H 0.24 0.25 0.03 -0.55 8.25 8.23 3ixhB1 ILE 48 HA -0.31 0.10 0.29 -0.75 4.18 3.50 3ixhB1 ILE 48 HB -0.14 -0.02 0.11 -0.04 1.89 1.80 3ixhB1 ILE 48 HG12 0.01 0.02 0.02 -0.04 1.49 1.51 3ixhB1 ILE 48 HG13 -0.20 0.01 -0.04 -0.04 1.21 0.94 3ixhB1 ILE 48 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.66 3ixhB1 ILE 48 HD13 -0.52 0.02 0.00 -0.04 0.88 0.34 3ixhB1 ALA 49 H -0.01 0.07 -0.07 -0.55 8.40 7.84 3ixhB1 ALA 49 HA -0.09 0.14 0.50 -0.75 4.34 4.14 3ixhB1 ALA 49 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 3ixhB1 LYS 50 H -0.02 0.04 -0.20 -0.55 8.42 7.68 3ixhB1 LYS 50 HA -0.03 0.16 0.64 -0.75 4.32 4.33 3ixhB1 LYS 50 HB2 0.05 -0.04 0.02 -0.04 1.87 1.86 3ixhB1 LYS 50 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 3ixhB1 LYS 50 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 3ixhB1 LYS 50 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.33 3ixhB1 LYS 50 HD2 0.12 0.03 -0.01 -0.04 1.69 1.79 3ixhB1 LYS 50 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 3ixhB1 LYS 50 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 3ixhB1 LYS 50 HE3 0.09 -0.02 -0.02 -0.04 2.99 2.99 3ixhB1 LYS 51 H -0.22 0.20 -0.76 -0.55 8.42 7.09 3ixhB1 LYS 51 HA -0.86 0.03 0.23 -0.75 4.32 2.98 3ixhB1 LYS 51 HB2 -0.08 0.09 0.05 -0.04 1.87 1.89 3ixhB1 LYS 51 HB3 -0.09 -0.07 0.18 -0.04 1.79 1.77 3ixhB1 LYS 51 HG2 -0.42 -0.03 0.05 -0.04 1.46 1.01 3ixhB1 LYS 51 HG3 -0.24 0.12 -0.06 -0.04 1.46 1.23 3ixhB1 LYS 51 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 3ixhB1 LYS 51 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 3ixhB1 LYS 51 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 3ixhB1 LYS 51 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 3ixhB1 GLN 52 H 0.02 0.17 -0.22 -0.55 8.47 7.90 3ixhB1 GLN 52 HA 0.12 0.18 0.61 -0.75 4.36 4.52 3ixhB1 GLN 52 HB2 0.13 -0.15 0.09 -0.04 2.15 2.19 3ixhB1 GLN 52 HB3 0.12 0.08 -0.07 -0.04 2.02 2.11 3ixhB1 GLN 52 HG2 0.08 0.04 0.01 -0.04 2.40 2.48 3ixhB1 GLN 52 HG3 0.07 -0.01 -0.05 -0.04 2.39 2.35 3ixhB1 GLN 52 HE21 0.09 0.08 0.01 -0.04 6.97 7.12 3ixhB1 GLN 52 HE22 0.08 -0.05 -0.01 -0.04 7.69 7.67 3ixhB1 PRO 53 HA 0.19 0.22 0.50 -0.51 4.44 4.85 3ixhB1 PRO 53 HB2 0.07 0.11 -0.08 -0.04 2.28 2.35 3ixhB1 PRO 53 HB3 0.09 0.03 0.07 -0.04 2.02 2.18 3ixhB1 PRO 53 HG2 0.07 -0.05 -0.04 -0.04 2.03 1.97 3ixhB1 PRO 53 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 3ixhB1 PRO 53 HD2 0.10 0.03 0.19 -0.04 3.68 3.96 3ixhB1 PRO 53 HD3 0.12 0.26 0.27 -0.04 3.65 4.25 3ixhB1 VAL 54 H 0.13 0.58 0.18 -0.55 8.24 8.58 3ixhB1 VAL 54 HA 0.15 0.02 0.67 -0.75 4.13 4.23 3ixhB1 VAL 54 HB 0.21 0.01 0.05 -0.04 2.12 2.36 3ixhB1 VAL 54 HG13 0.37 -0.00 -0.26 -0.04 0.97 1.04 3ixhB1 VAL 54 HG23 0.28 -0.04 -0.26 -0.04 0.95 0.89 3ixhB1 THR 55 H 0.11 0.14 0.18 -0.55 8.28 8.17 3ixhB1 THR 55 HA 0.05 0.29 0.83 -0.75 4.39 4.81 3ixhB1 THR 55 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 3ixhB1 THR 55 HG23 0.04 0.09 -0.23 -0.04 1.22 1.09 3ixhB1 GLN 56 H -0.03 0.24 0.12 -0.55 8.47 8.26 3ixhB1 GLN 56 HA -0.05 0.05 0.44 -0.75 4.36 4.04 3ixhB1 GLN 56 HB2 -0.29 -0.01 0.12 -0.04 2.15 1.93 3ixhB1 GLN 56 HB3 -0.17 0.06 0.11 -0.04 2.02 1.97 3ixhB1 GLN 56 HG2 -0.10 0.00 -0.22 -0.04 2.40 2.04 3ixhB1 GLN 56 HG3 -0.16 0.03 -0.07 -0.04 2.39 2.15 3ixhB1 GLN 56 HE21 -0.07 0.03 -0.00 -0.04 6.97 6.89 3ixhB1 GLN 56 HE22 -0.10 0.01 -0.02 -0.04 7.69 7.55 3ixhB1 GLN 57 H -0.00 -0.04 -0.65 -0.55 8.47 7.23 3ixhB1 GLN 57 HA -0.08 0.17 0.82 -0.75 4.36 4.52 3ixhB1 GLN 57 HB2 -0.03 0.00 -0.03 -0.04 2.15 2.06 3ixhB1 GLN 57 HB3 -0.06 0.04 0.08 -0.04 2.02 2.03 3ixhB1 GLN 57 HG2 -0.08 -0.07 -0.14 -0.04 2.40 2.07 3ixhB1 GLN 57 HG3 -0.09 0.04 -0.05 -0.04 2.39 2.25 3ixhB1 GLN 57 HE21 -0.56 -0.03 -0.03 -0.04 6.97 6.31 3ixhB1 GLN 57 HE22 -0.35 0.01 0.02 -0.04 7.69 7.33 3ixhB1 THR 58 H 0.08 0.38 -0.11 -0.55 8.28 8.09 3ixhB1 THR 58 HA 0.02 0.25 0.54 -0.75 4.39 4.45 3ixhB1 THR 58 HB 0.21 0.02 0.15 -0.04 4.32 4.65 3ixhB1 THR 58 HG23 -0.25 0.04 -0.06 -0.04 1.22 0.91 3ixhB1 LEU 59 H -0.01 0.56 0.22 -0.55 8.37 8.59 3ixhB1 LEU 59 HA 0.04 0.12 0.51 -0.75 4.35 4.27 3ixhB1 LEU 59 HB2 -0.14 -0.05 -0.02 -0.04 1.64 1.38 3ixhB1 LEU 59 HB3 -0.26 -0.03 -0.19 -0.04 1.64 1.12 3ixhB1 LEU 59 HG 0.03 0.10 -0.16 -0.04 1.64 1.56 3ixhB1 LEU 59 HD13 -0.08 -0.02 -0.19 -0.04 0.93 0.61 3ixhB1 LEU 59 HD23 0.09 -0.04 -0.23 -0.04 0.89 0.67 3ixhB1 PHE 60 H 0.19 0.63 0.25 -0.55 8.34 8.86 3ixhB1 PHE 60 HA -0.02 0.18 0.80 -0.75 4.62 4.82 3ixhB1 PHE 60 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 3ixhB1 PHE 60 HB3 0.10 0.07 -0.14 -0.04 3.06 3.05 3ixhB1 PHE 60 HD2 0.37 0.10 -0.24 -0.04 7.28 7.47 3ixhB1 PHE 60 HE2 0.23 -0.03 -0.22 -0.04 7.38 7.32 3ixhB1 PHE 60 HZ 0.23 -0.05 -0.25 -0.04 7.32 7.21 3ixhB1 GLU 61 H -1.48 0.18 0.05 -0.55 8.60 6.80 3ixhB1 GLU 61 HA -0.28 0.18 0.76 -0.75 4.29 4.19 3ixhB1 GLU 61 HB2 -1.24 -0.02 0.09 -0.04 2.09 0.88 3ixhB1 GLU 61 HB3 -0.20 -0.06 -0.05 -0.04 1.99 1.65 3ixhB1 GLU 61 HG2 -0.17 0.09 -0.00 -0.04 2.34 2.21 3ixhB1 GLU 61 HG3 -0.39 0.07 -0.04 -0.04 2.34 1.95 3ixhB1 LEU 62 H -0.08 0.68 0.25 -0.55 8.37 8.68 3ixhB1 LEU 62 HA 0.07 0.12 0.25 -0.75 4.35 4.03 3ixhB1 LEU 62 HB2 0.01 0.08 -0.07 -0.04 1.64 1.61 3ixhB1 LEU 62 HB3 0.08 -0.11 -0.19 -0.04 1.64 1.37 3ixhB1 LEU 62 HG -0.06 0.10 -0.22 -0.04 1.64 1.41 3ixhB1 LEU 62 HD13 0.02 -0.02 -0.30 -0.04 0.93 0.60 3ixhB1 LEU 62 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.63 3ixhB1 GLY 63 H 0.01 0.15 -0.14 -0.55 8.43 7.90 3ixhB1 GLY 63 HA2 0.06 0.16 0.29 -0.51 4.01 4.01 3ixhB1 GLY 63 HA3 0.09 -0.04 0.34 -0.51 4.01 3.89 3ixhB1 SER 64 H 0.11 -0.05 0.38 -0.55 8.46 8.35 3ixhB1 SER 64 HA 0.10 0.21 0.46 -0.75 4.49 4.52 3ixhB1 SER 64 HB2 0.15 0.14 0.29 -0.04 3.95 4.49 3ixhB1 SER 64 HB3 0.25 0.06 0.21 -0.04 3.93 4.40 3ixhB1 VAL 65 H 0.10 0.22 -0.28 -0.55 8.24 7.73 3ixhB1 VAL 65 HA 0.02 0.11 0.39 -0.75 4.13 3.89 3ixhB1 VAL 65 HB 0.11 0.05 -0.14 -0.04 2.12 2.10 3ixhB1 VAL 65 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.87 3ixhB1 VAL 65 HG23 0.12 -0.00 -0.32 -0.04 0.95 0.70 3ixhB1 SER 66 H 0.09 0.58 -0.47 -0.55 8.46 8.11 3ixhB1 SER 66 HA 0.26 -0.01 0.31 -0.75 4.49 4.29 3ixhB1 SER 66 HB2 0.08 0.16 -0.20 -0.04 3.95 3.94 3ixhB1 SER 66 HB3 0.09 -0.03 -0.12 -0.04 3.93 3.83 3ixhB1 LYS 67 H 0.07 0.64 -0.28 -0.55 8.42 8.29 3ixhB1 LYS 67 HA 0.09 0.05 0.46 -0.75 4.32 4.16 3ixhB1 LYS 67 HB2 0.07 0.20 0.15 -0.04 1.87 2.25 3ixhB1 LYS 67 HB3 0.07 -0.07 0.14 -0.04 1.79 1.89 3ixhB1 LYS 67 HG2 0.08 -0.08 0.13 -0.04 1.46 1.55 3ixhB1 LYS 67 HG3 0.08 0.19 0.21 -0.04 1.46 1.90 3ixhB1 LYS 67 HD2 0.19 0.06 0.14 -0.04 1.69 2.04 3ixhB1 LYS 67 HD3 0.18 -0.01 0.09 -0.04 1.68 1.90 3ixhB1 LYS 67 HE2 -0.45 -0.06 -0.02 -0.04 2.99 2.43 3ixhB1 LYS 67 HE3 -0.05 -0.08 0.05 -0.04 2.99 2.87 3ixhB1 THR 68 H -0.16 0.41 -0.34 -0.55 8.28 7.65 3ixhB1 THR 68 HA -0.46 0.12 0.65 -0.75 4.39 3.95 3ixhB1 THR 68 HB -1.40 0.02 -0.04 -0.04 4.32 2.86 3ixhB1 THR 68 HG23 -1.42 0.01 -0.17 -0.04 1.22 -0.41 3ixhB1 PHE 69 H -0.02 0.23 -0.18 -0.55 8.34 7.82 3ixhB1 PHE 69 HA 0.02 0.07 0.48 -0.75 4.62 4.43 3ixhB1 PHE 69 HB2 -0.09 0.18 0.06 -0.04 3.15 3.27 3ixhB1 PHE 69 HB3 -0.16 -0.06 -0.05 -0.04 3.06 2.74 3ixhB1 PHE 69 HD2 -0.45 0.03 -0.07 -0.04 7.28 6.75 3ixhB1 PHE 69 HE2 -0.76 0.01 -0.19 -0.04 7.38 6.39 3ixhB1 PHE 69 HZ -0.93 -0.03 -0.19 -0.04 7.32 6.13 3ixhB1 THR 70 H 0.18 0.33 -0.28 -0.55 8.28 7.96 3ixhB1 THR 70 HA 0.24 -0.03 0.33 -0.75 4.39 4.18 3ixhB1 THR 70 HB 0.16 0.08 0.15 -0.04 4.32 4.68 3ixhB1 THR 70 HG23 0.25 -0.02 -0.04 -0.04 1.22 1.37 3ixhB1 GLY 71 H 0.11 0.69 -0.08 -0.55 8.43 8.60 3ixhB1 GLY 71 HA2 0.22 -0.04 0.39 -0.51 4.01 4.06 3ixhB1 GLY 71 HA3 0.10 0.30 0.11 -0.51 4.01 4.01 3ixhB1 VAL 72 H 0.21 0.55 -0.22 -0.55 8.24 8.22 3ixhB1 VAL 72 HA 0.20 0.10 0.37 -0.75 4.13 4.04 3ixhB1 VAL 72 HB 0.47 0.07 0.09 -0.04 2.12 2.70 3ixhB1 VAL 72 HG13 0.29 -0.02 -0.22 -0.04 0.97 0.98 3ixhB1 VAL 72 HG23 0.30 0.03 -0.01 -0.04 0.95 1.23 3ixhB1 LEU 73 H 0.15 0.67 -0.13 -0.55 8.37 8.51 3ixhB1 LEU 73 HA 0.02 0.01 0.42 -0.75 4.35 4.04 3ixhB1 LEU 73 HB2 -0.07 0.05 0.05 -0.04 1.64 1.62 3ixhB1 LEU 73 HB3 0.02 0.08 0.06 -0.04 1.64 1.75 3ixhB1 LEU 73 HG -0.12 -0.00 -0.24 -0.04 1.64 1.24 3ixhB1 LEU 73 HD13 -0.19 -0.02 -0.18 -0.04 0.93 0.50 3ixhB1 LEU 73 HD23 -0.43 -0.03 -0.14 -0.04 0.89 0.24 3ixhB1 GLY 74 H 0.16 0.67 -0.21 -0.55 8.43 8.51 3ixhB1 GLY 74 HA2 -0.06 -0.04 0.37 -0.51 4.01 3.78 3ixhB1 GLY 74 HA3 0.32 0.09 0.26 -0.51 4.01 4.16 3ixhB1 GLY 75 H 0.17 0.69 -0.09 -0.55 8.43 8.65 3ixhB1 GLY 75 HA2 0.12 -0.04 0.42 -0.51 4.01 4.00 3ixhB1 GLY 75 HA3 0.13 0.20 0.37 -0.51 4.01 4.20 3ixhB1 ASP 76 H 0.07 0.59 -0.25 -0.55 8.40 8.26 3ixhB1 ASP 76 HA 0.04 0.10 0.51 -0.75 4.63 4.52 3ixhB1 ASP 76 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 3ixhB1 ASP 76 HB3 0.01 0.18 0.14 -0.04 2.70 3.00 3ixhB1 ALA 77 H -0.00 0.54 -0.10 -0.55 8.40 8.29 3ixhB1 ALA 77 HA -0.02 0.01 0.53 -0.75 4.34 4.11 3ixhB1 ALA 77 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3ixhB1 ILE 78 H 0.04 0.48 -0.27 -0.55 8.25 7.95 3ixhB1 ILE 78 HA 0.03 0.21 0.54 -0.75 4.18 4.21 3ixhB1 ILE 78 HB 0.07 0.20 0.16 -0.04 1.89 2.27 3ixhB1 ILE 78 HG12 0.09 -0.17 -0.11 -0.04 1.49 1.26 3ixhB1 ILE 78 HG13 0.09 0.25 0.01 -0.04 1.21 1.52 3ixhB1 ILE 78 HG23 0.06 -0.02 -0.03 -0.04 0.93 0.90 3ixhB1 ILE 78 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 3ixhB1 ALA 79 H 0.04 0.50 -0.12 -0.55 8.40 8.28 3ixhB1 ALA 79 HA 0.03 0.03 0.38 -0.75 4.34 4.03 3ixhB1 ALA 79 HB3 0.02 0.00 0.15 -0.04 1.41 1.54 3ixhB1 ARG 80 H 0.01 0.38 -0.30 -0.55 8.46 8.00 3ixhB1 ARG 80 HA 0.01 0.04 0.66 -0.75 4.34 4.29 3ixhB1 ARG 80 HB2 -0.00 0.03 0.12 -0.04 1.90 2.00 3ixhB1 ARG 80 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.81 3ixhB1 ARG 80 HG2 -0.00 -0.08 0.03 -0.04 1.67 1.58 3ixhB1 ARG 80 HG3 -0.00 0.15 0.03 -0.04 1.67 1.80 3ixhB1 ARG 80 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.07 3ixhB1 ARG 80 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3ixhB1 GLY 81 H 0.02 0.46 -0.50 -0.55 8.43 7.86 3ixhB1 GLY 81 HA2 0.03 0.08 0.32 -0.51 4.01 3.93 3ixhB1 GLY 81 HA3 0.02 0.01 0.51 -0.51 4.01 4.04 3ixhB1 GLU 82 H 0.01 0.39 -0.08 -0.55 8.60 8.37 3ixhB1 GLU 82 HA 0.04 0.10 0.63 -0.75 4.29 4.30 3ixhB1 GLU 82 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 3ixhB1 GLU 82 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 3ixhB1 GLU 82 HG2 0.00 0.00 -0.08 -0.04 2.34 2.22 3ixhB1 GLU 82 HG3 -0.00 0.05 -0.15 -0.04 2.34 2.20 3ixhB1 ILE 83 H 0.01 0.32 -0.03 -0.55 8.25 8.00 3ixhB1 ILE 83 HA 0.13 0.18 0.70 -0.75 4.18 4.44 3ixhB1 ILE 83 HB -0.19 -0.02 -0.02 -0.04 1.89 1.63 3ixhB1 ILE 83 HG12 -0.05 -0.05 -0.36 -0.04 1.49 0.99 3ixhB1 ILE 83 HG13 0.00 -0.08 -0.46 -0.04 1.21 0.64 3ixhB1 ILE 83 HG23 -0.45 0.00 -0.19 -0.04 0.93 0.25 3ixhB1 ILE 83 HD13 -0.16 0.06 -0.07 -0.04 0.88 0.67 3ixhB1 LYS 84 H 0.15 0.25 0.15 -0.55 8.42 8.41 3ixhB1 LYS 84 HA 0.07 0.25 0.81 -0.75 4.32 4.69 3ixhB1 LYS 84 HB2 0.10 -0.07 0.02 -0.04 1.87 1.88 3ixhB1 LYS 84 HB3 0.07 -0.07 0.08 -0.04 1.79 1.82 3ixhB1 LYS 84 HG2 0.06 0.13 -0.08 -0.04 1.46 1.53 3ixhB1 LYS 84 HG3 0.09 0.02 -0.27 -0.04 1.46 1.26 3ixhB1 LYS 84 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.61 3ixhB1 LYS 84 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 3ixhB1 LYS 84 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 3ixhB1 LYS 84 HE3 0.05 0.04 -0.09 -0.04 2.99 2.96 3ixhB1 LEU 85 H 0.07 0.26 0.12 -0.55 8.37 8.26 3ixhB1 LEU 85 HA 0.09 0.09 0.39 -0.75 4.35 4.16 3ixhB1 LEU 85 HB2 0.03 0.05 0.06 -0.04 1.64 1.73 3ixhB1 LEU 85 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 3ixhB1 LEU 85 HG 0.06 0.00 -0.04 -0.04 1.64 1.63 3ixhB1 LEU 85 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 3ixhB1 LEU 85 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 3ixhB1 SER 86 H 0.05 0.05 -0.23 -0.55 8.46 7.79 3ixhB1 SER 86 HA 0.02 0.13 0.65 -0.75 4.49 4.54 3ixhB1 SER 86 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 3ixhB1 SER 86 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 3ixhB1 ASP 87 H 0.12 0.26 -0.41 -0.55 8.40 7.81 3ixhB1 ASP 87 HA 0.10 0.12 0.52 -0.75 4.63 4.62 3ixhB1 ASP 87 HB2 0.31 0.09 0.13 -0.04 2.71 3.20 3ixhB1 ASP 87 HB3 0.27 0.11 -0.04 -0.04 2.70 3.00 3ixhB1 PRO 88 HA 0.17 0.17 0.38 -0.51 4.44 4.64 3ixhB1 PRO 88 HB2 0.09 -0.18 0.02 -0.04 2.28 2.17 3ixhB1 PRO 88 HB3 0.13 0.25 0.14 -0.04 2.02 2.49 3ixhB1 PRO 88 HG2 0.06 0.02 0.09 -0.04 2.03 2.15 3ixhB1 PRO 88 HG3 0.09 0.11 0.11 -0.04 2.03 2.30 3ixhB1 PRO 88 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 3ixhB1 PRO 88 HD3 0.07 0.17 0.27 -0.04 3.65 4.12 3ixhB1 THR 89 H 0.25 0.69 0.32 -0.55 8.28 8.99 3ixhB1 THR 89 HA 0.24 0.03 0.35 -0.75 4.39 4.25 3ixhB1 THR 89 HB 0.32 0.05 0.11 -0.04 4.32 4.76 3ixhB1 THR 89 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.11 3ixhB1 THR 90 H 0.14 0.16 -0.20 -0.55 8.28 7.83 3ixhB1 THR 90 HA 0.03 0.19 0.30 -0.75 4.39 4.15 3ixhB1 THR 90 HB 0.06 -0.06 -0.04 -0.04 4.32 4.24 3ixhB1 THR 90 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 3ixhB1 LYS 91 H 0.04 0.27 -0.56 -0.55 8.42 7.61 3ixhB1 LYS 91 HA -0.13 0.01 0.30 -0.75 4.32 3.75 3ixhB1 LYS 91 HB2 -0.10 -0.07 0.06 -0.04 1.87 1.72 3ixhB1 LYS 91 HB3 -0.29 0.16 0.01 -0.04 1.79 1.64 3ixhB1 LYS 91 HG2 -0.94 0.03 -0.16 -0.04 1.46 0.36 3ixhB1 LYS 91 HG3 -0.27 -0.04 0.03 -0.04 1.46 1.14 3ixhB1 LYS 91 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 3ixhB1 LYS 91 HD3 -0.16 -0.02 -0.01 -0.04 1.68 1.45 3ixhB1 LYS 91 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3ixhB1 LYS 91 HE3 -0.14 0.05 -0.02 -0.04 2.99 2.85 3ixhB1 TYR 92 H 0.12 0.34 -0.27 -0.55 8.29 7.93 3ixhB1 TYR 92 HA 0.01 0.15 0.78 -0.75 4.56 4.75 3ixhB1 TYR 92 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 3ixhB1 TYR 92 HB3 -0.05 -0.00 0.16 -0.04 2.98 3.04 3ixhB1 TYR 92 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 3ixhB1 TYR 92 HE2 0.02 0.04 -0.00 -0.04 6.85 6.86 3ixhB1 TRP 93 H 0.19 0.28 -0.31 -0.55 7.97 7.59 3ixhB1 TRP 93 HA -0.05 0.13 0.71 -0.75 4.62 4.66 3ixhB1 TRP 93 HB2 -0.12 0.05 -0.09 -0.04 3.23 3.03 3ixhB1 TRP 93 HB3 -0.18 -0.02 0.13 -0.04 3.23 3.12 3ixhB1 TRP 93 HD1 -0.06 -0.02 -0.01 -0.04 7.22 7.09 3ixhB1 TRP 93 HE1 -0.04 -0.04 -0.02 -0.04 10.20 10.06 3ixhB1 TRP 93 HE3 -0.39 0.05 -0.06 -0.04 7.59 7.16 3ixhB1 TRP 93 HZ2 0.00 -0.05 -0.03 -0.04 7.44 7.33 3ixhB1 TRP 93 HZ3 -0.45 0.02 -0.07 -0.04 7.13 6.59 3ixhB1 TRP 93 HH2 0.15 -0.03 -0.30 -0.04 7.19 6.96 3ixhB1 PRO 94 HA 0.02 0.21 0.35 -0.51 4.44 4.52 3ixhB1 PRO 94 HB2 0.06 -0.06 -0.04 -0.04 2.28 2.20 3ixhB1 PRO 94 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3ixhB1 PRO 94 HG2 0.06 -0.01 0.01 -0.04 2.03 2.05 3ixhB1 PRO 94 HG3 0.03 0.17 -0.02 -0.04 2.03 2.17 3ixhB1 PRO 94 HD2 0.23 -0.01 0.08 -0.04 3.68 3.94 3ixhB1 PRO 94 HD3 0.13 0.27 -0.35 -0.04 3.65 3.65 3ixhB1 GLU 95 H 0.13 0.09 -0.24 -0.55 8.60 8.03 3ixhB1 GLU 95 HA -0.07 0.10 0.47 -0.75 4.29 4.03 3ixhB1 GLU 95 HB2 -0.13 -0.01 -0.01 -0.04 2.09 1.91 3ixhB1 GLU 95 HB3 -0.14 -0.02 0.03 -0.04 1.99 1.81 3ixhB1 GLU 95 HG2 0.05 -0.03 0.00 -0.04 2.34 2.32 3ixhB1 GLU 95 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 3ixhB1 LEU 96 H -0.42 0.35 -0.45 -0.55 8.37 7.30 3ixhB1 LEU 96 HA -0.56 -0.00 0.51 -0.75 4.35 3.55 3ixhB1 LEU 96 HB2 -1.35 -0.10 0.03 -0.04 1.64 0.18 3ixhB1 LEU 96 HB3 -0.49 0.16 0.16 -0.04 1.64 1.43 3ixhB1 LEU 96 HG -1.17 0.03 -0.08 -0.04 1.64 0.37 3ixhB1 LEU 96 HD13 -1.04 -0.00 -0.14 -0.04 0.93 -0.29 3ixhB1 LEU 96 HD23 -1.42 -0.01 -0.08 -0.04 0.89 -0.66 3ixhB1 THR 97 H -0.16 0.29 0.13 -0.55 8.28 7.99 3ixhB1 THR 97 HA -0.03 0.23 0.71 -0.75 4.39 4.56 3ixhB1 THR 97 HB -0.01 -0.06 0.03 -0.04 4.32 4.25 3ixhB1 THR 97 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 3ixhB1 ALA 98 H -0.04 0.02 0.05 -0.55 8.40 7.88 3ixhB1 ALA 98 HA 0.06 0.00 0.48 -0.75 4.34 4.12 3ixhB1 ALA 98 HB3 0.16 0.03 0.13 -0.04 1.41 1.69 3ixhB1 LYS 99 H 0.06 0.12 0.21 -0.55 8.42 8.26 3ixhB1 LYS 99 HA 0.10 0.18 0.21 -0.75 4.32 4.06 3ixhB1 LYS 99 HB2 0.03 0.01 0.16 -0.04 1.87 2.03 3ixhB1 LYS 99 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 3ixhB1 LYS 99 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 3ixhB1 LYS 99 HG3 -0.00 0.06 -0.28 -0.04 1.46 1.19 3ixhB1 LYS 99 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3ixhB1 LYS 99 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3ixhB1 LYS 99 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3ixhB1 LYS 99 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 3ixhB1 GLN 100 H 0.08 0.14 -0.25 -0.55 8.47 7.90 3ixhB1 GLN 100 HA -0.09 0.09 0.55 -0.75 4.36 4.16 3ixhB1 GLN 100 HB2 -0.35 0.03 0.15 -0.04 2.15 1.94 3ixhB1 GLN 100 HB3 -0.17 -0.05 0.09 -0.04 2.02 1.85 3ixhB1 GLN 100 HG2 -0.39 -0.01 -0.23 -0.04 2.40 1.73 3ixhB1 GLN 100 HG3 -0.47 0.16 0.03 -0.04 2.39 2.07 3ixhB1 GLN 100 HE21 0.20 0.17 -0.05 -0.04 6.97 7.25 3ixhB1 GLN 100 HE22 0.29 0.25 -0.05 -0.04 7.69 8.13 3ixhB1 TRP 101 H 0.31 0.34 -0.36 -0.55 7.97 7.70 3ixhB1 TRP 101 HA 0.17 0.11 0.61 -0.75 4.62 4.76 3ixhB1 TRP 101 HB2 0.05 0.31 -0.02 -0.04 3.23 3.52 3ixhB1 TRP 101 HB3 0.08 -0.08 0.04 -0.04 3.23 3.22 3ixhB1 TRP 101 HD1 0.07 -0.05 -0.11 -0.04 7.22 7.08 3ixhB1 TRP 101 HE1 0.23 0.48 0.01 -0.04 10.20 10.89 3ixhB1 TRP 101 HE3 0.11 -0.03 0.04 -0.04 7.59 7.66 3ixhB1 TRP 101 HZ2 0.21 0.02 0.00 -0.04 7.44 7.64 3ixhB1 TRP 101 HZ3 -0.02 -0.05 -0.05 -0.04 7.13 6.98 3ixhB1 TRP 101 HH2 -0.22 -0.03 -0.04 -0.04 7.19 6.86 3ixhB1 ASN 102 H 0.15 0.36 -0.31 -0.55 8.53 8.18 3ixhB1 ASN 102 HA 0.16 0.02 0.17 -0.75 4.76 4.36 3ixhB1 ASN 102 HB2 0.07 0.10 0.16 -0.04 2.88 3.17 3ixhB1 ASN 102 HB3 0.08 -0.02 0.02 -0.04 2.79 2.83 3ixhB1 ASN 102 HD21 0.05 -0.03 0.05 -0.04 7.03 7.05 3ixhB1 ASN 102 HD22 0.05 -0.02 0.05 -0.04 7.74 7.78 3ixhB1 GLY 103 H 0.11 0.15 -0.14 -0.55 8.43 8.00 3ixhB1 GLY 103 HA2 0.15 0.15 0.63 -0.51 4.01 4.43 3ixhB1 GLY 103 HA3 0.13 -0.01 0.31 -0.51 4.01 3.93 3ixhB1 ILE 104 H 0.23 0.56 -0.25 -0.55 8.25 8.24 3ixhB1 ILE 104 HA 0.41 0.04 0.81 -0.75 4.18 4.69 3ixhB1 ILE 104 HB 0.37 0.07 0.22 -0.04 1.89 2.51 3ixhB1 ILE 104 HG12 0.04 0.04 0.08 -0.04 1.49 1.61 3ixhB1 ILE 104 HG13 0.05 -0.03 -0.00 -0.04 1.21 1.19 3ixhB1 ILE 104 HG23 0.24 -0.04 -0.09 -0.04 0.93 1.01 3ixhB1 ILE 104 HD13 -0.32 -0.02 -0.00 -0.04 0.88 0.50 3ixhB1 THR 105 H 0.48 0.10 0.15 -0.55 8.28 8.46 3ixhB1 THR 105 HA 0.18 0.20 0.62 -0.75 4.39 4.63 3ixhB1 THR 105 HB 0.03 0.13 -0.05 -0.04 4.32 4.38 3ixhB1 THR 105 HG23 0.08 0.06 -0.17 -0.04 1.22 1.15 3ixhB1 LEU 106 H 0.13 0.55 0.13 -0.55 8.37 8.62 3ixhB1 LEU 106 HA 0.22 0.02 0.43 -0.75 4.35 4.27 3ixhB1 LEU 106 HB2 0.15 0.03 0.17 -0.04 1.64 1.95 3ixhB1 LEU 106 HB3 0.36 -0.04 0.01 -0.04 1.64 1.94 3ixhB1 LEU 106 HG 0.21 0.22 -0.02 -0.04 1.64 2.01 3ixhB1 LEU 106 HD13 -0.16 0.04 -0.07 -0.04 0.93 0.71 3ixhB1 LEU 106 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 3ixhB1 LEU 107 H -0.03 0.55 0.02 -0.55 8.37 8.37 3ixhB1 LEU 107 HA -0.21 0.08 0.41 -0.75 4.35 3.88 3ixhB1 LEU 107 HB2 -0.10 0.00 0.03 -0.04 1.64 1.53 3ixhB1 LEU 107 HB3 -0.18 -0.03 0.02 -0.04 1.64 1.41 3ixhB1 LEU 107 HG 0.20 -0.03 -0.35 -0.04 1.64 1.41 3ixhB1 LEU 107 HD13 -0.38 0.01 -0.05 -0.04 0.93 0.47 3ixhB1 LEU 107 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.71 3ixhB1 HIS 108 H -0.07 0.13 -0.37 -0.55 8.41 7.56 3ixhB1 HIS 108 HA 0.10 0.04 0.17 -0.75 4.63 4.18 3ixhB1 HIS 108 HB2 0.12 0.19 0.08 -0.04 3.26 3.61 3ixhB1 HIS 108 HB3 0.07 -0.07 -0.23 -0.04 3.20 2.93 3ixhB1 HIS 108 HD2 0.35 -0.00 -0.11 -0.04 6.97 7.16 3ixhB1 HIS 108 HE1 0.15 0.19 0.05 -0.04 7.75 8.09 3ixhB1 LEU 109 H 0.14 0.44 -0.22 -0.55 8.37 8.18 3ixhB1 LEU 109 HA 0.08 -0.05 0.42 -0.75 4.35 4.05 3ixhB1 LEU 109 HB2 0.19 0.12 0.14 -0.04 1.64 2.04 3ixhB1 LEU 109 HB3 0.17 0.05 -0.00 -0.04 1.64 1.81 3ixhB1 LEU 109 HG 0.25 0.14 -0.05 -0.04 1.64 1.94 3ixhB1 LEU 109 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 3ixhB1 LEU 109 HD23 0.26 -0.01 -0.01 -0.04 0.89 1.09 3ixhB1 ALA 110 H -0.28 0.60 -0.13 -0.55 8.40 8.04 3ixhB1 ALA 110 HA -0.44 -0.03 0.37 -0.75 4.34 3.48 3ixhB1 ALA 110 HB3 -1.31 0.01 0.07 -0.04 1.41 0.14 3ixhB1 THR 111 H -0.19 0.24 -0.40 -0.55 8.28 7.38 3ixhB1 THR 111 HA -0.49 0.25 0.82 -0.75 4.39 4.22 3ixhB1 THR 111 HB 0.17 -0.03 0.06 -0.04 4.32 4.48 3ixhB1 THR 111 HG23 -0.07 0.05 -0.17 -0.04 1.22 1.00 3ixhB1 TYR 112 H -0.19 0.27 -0.19 -0.55 8.29 7.63 3ixhB1 TYR 112 HA -0.04 -0.01 0.36 -0.75 4.56 4.12 3ixhB1 TYR 112 HB2 -0.04 0.10 0.03 -0.04 3.06 3.11 3ixhB1 TYR 112 HB3 -0.02 0.20 -0.06 -0.04 2.98 3.06 3ixhB1 TYR 112 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 3ixhB1 TYR 112 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 3ixhB1 THR 113 H -0.04 0.38 -0.09 -0.55 8.28 7.98 3ixhB1 THR 113 HA -0.20 0.49 0.99 -0.75 4.39 4.92 3ixhB1 THR 113 HB -0.61 -0.16 0.16 -0.04 4.32 3.66 3ixhB1 THR 113 HG23 -1.23 0.09 -0.29 -0.04 1.22 -0.25 3ixhB1 ALA 114 H 0.03 0.16 -0.20 -0.55 8.40 7.84 3ixhB1 ALA 114 HA -0.07 0.06 0.58 -0.75 4.34 4.16 3ixhB1 ALA 114 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 3ixhB1 GLY 115 H 0.15 -0.01 -0.17 -0.55 8.43 7.84 3ixhB1 GLY 115 HA2 0.40 0.05 0.13 -0.51 4.01 4.08 3ixhB1 GLY 115 HA3 0.24 0.44 0.73 -0.51 4.01 4.91 3ixhB1 GLY 116 H 0.34 -0.01 0.08 -0.55 8.43 8.29 3ixhB1 GLY 116 HA2 0.52 0.10 0.20 -0.51 4.01 4.33 3ixhB1 GLY 116 HA3 0.23 0.08 0.60 -0.51 4.01 4.41 3ixhB1 LEU 117 H 0.09 -0.10 -0.09 -0.55 8.37 7.72 3ixhB1 LEU 117 HA -0.52 0.12 0.40 -0.75 4.35 3.60 3ixhB1 LEU 117 HB2 -0.10 -0.09 -0.03 -0.04 1.64 1.39 3ixhB1 LEU 117 HB3 -0.15 0.03 -0.22 -0.04 1.64 1.25 3ixhB1 LEU 117 HG -0.92 -0.06 -0.14 -0.04 1.64 0.48 3ixhB1 LEU 117 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 3ixhB1 LEU 117 HD23 -1.53 0.03 -0.10 -0.04 0.89 -0.76 3ixhB1 PRO 118 HA 0.12 0.10 0.32 -0.51 4.44 4.47 3ixhB1 PRO 118 HB2 0.13 0.02 0.01 -0.04 2.28 2.40 3ixhB1 PRO 118 HB3 0.18 0.04 0.12 -0.04 2.02 2.33 3ixhB1 PRO 118 HG2 0.26 -0.00 0.01 -0.04 2.03 2.25 3ixhB1 PRO 118 HG3 0.47 0.03 0.07 -0.04 2.03 2.56 3ixhB1 PRO 118 HD2 -0.22 0.03 0.11 -0.04 3.68 3.56 3ixhB1 PRO 118 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 3ixhB1 LEU 119 H 0.08 0.16 0.17 -0.55 8.37 8.23 3ixhB1 LEU 119 HA 0.02 0.10 0.61 -0.75 4.35 4.33 3ixhB1 LEU 119 HB2 0.07 0.18 0.20 -0.04 1.64 2.06 3ixhB1 LEU 119 HB3 0.06 -0.07 0.18 -0.04 1.64 1.77 3ixhB1 LEU 119 HG 0.05 -0.06 -0.25 -0.04 1.64 1.34 3ixhB1 LEU 119 HD13 0.12 -0.02 0.05 -0.04 0.93 1.04 3ixhB1 LEU 119 HD23 0.07 0.01 0.01 -0.04 0.89 0.93 3ixhB1 GLN 120 H 0.04 0.11 -0.09 -0.55 8.47 7.97 3ixhB1 GLN 120 HA -0.00 0.15 1.01 -0.75 4.36 4.77 3ixhB1 GLN 120 HB2 -0.01 -0.04 -0.12 -0.04 2.15 1.95 3ixhB1 GLN 120 HB3 -0.02 0.10 -0.02 -0.04 2.02 2.04 3ixhB1 GLN 120 HG2 0.03 -0.08 -0.21 -0.04 2.40 2.10 3ixhB1 GLN 120 HG3 0.02 0.01 -0.06 -0.04 2.39 2.32 3ixhB1 GLN 120 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 3ixhB1 GLN 120 HE22 0.05 0.00 -0.08 -0.04 7.69 7.63 3ixhB1 VAL 121 H -0.05 0.13 0.04 -0.55 8.24 7.81 3ixhB1 VAL 121 HA -0.39 0.17 0.75 -0.75 4.13 3.91 3ixhB1 VAL 121 HB -0.11 0.03 0.10 -0.04 2.12 2.10 3ixhB1 VAL 121 HG13 -0.33 0.03 -0.11 -0.04 0.97 0.51 3ixhB1 VAL 121 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.79 3ixhB1 PRO 122 HA -0.11 0.01 0.39 -0.51 4.44 4.21 3ixhB1 PRO 122 HB2 -0.24 -0.07 0.05 -0.04 2.28 1.98 3ixhB1 PRO 122 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 3ixhB1 PRO 122 HG2 -0.32 0.06 0.07 -0.04 2.03 1.80 3ixhB1 PRO 122 HG3 -0.08 0.08 0.07 -0.04 2.03 2.05 3ixhB1 PRO 122 HD2 -1.48 0.07 0.21 -0.04 3.68 2.43 3ixhB1 PRO 122 HD3 -0.33 0.40 0.15 -0.04 3.65 3.84 3ixhB1 ASP 123 H -0.06 0.13 0.18 -0.55 8.40 8.11 3ixhB1 ASP 123 HA -0.05 0.14 0.37 -0.75 4.63 4.34 3ixhB1 ASP 123 HB2 -0.01 0.04 0.02 -0.04 2.71 2.71 3ixhB1 ASP 123 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 3ixhB1 GLU 124 H -0.05 0.02 -0.25 -0.55 8.60 7.77 3ixhB1 GLU 124 HA -0.02 0.11 0.45 -0.75 4.29 4.08 3ixhB1 GLU 124 HB2 -0.02 0.00 -0.06 -0.04 2.09 1.97 3ixhB1 GLU 124 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3ixhB1 GLU 124 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3ixhB1 GLU 124 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 3ixhB1 VAL 125 H -0.09 0.37 -0.45 -0.55 8.24 7.52 3ixhB1 VAL 125 HA -0.03 -0.07 0.47 -0.75 4.13 3.75 3ixhB1 VAL 125 HB -0.19 0.18 0.06 -0.04 2.12 2.13 3ixhB1 VAL 125 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.55 3ixhB1 VAL 125 HG23 -0.26 -0.03 -0.04 -0.04 0.95 0.58 3ixhB1 LYS 126 H 0.00 -0.03 0.20 -0.55 8.42 8.04 3ixhB1 LYS 126 HA -0.01 0.22 0.92 -0.75 4.32 4.70 3ixhB1 LYS 126 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 3ixhB1 LYS 126 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 3ixhB1 LYS 126 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 3ixhB1 LYS 126 HG3 -0.01 0.13 -0.40 -0.04 1.46 1.15 3ixhB1 LYS 126 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 3ixhB1 LYS 126 HD3 0.00 -0.06 0.00 -0.04 1.68 1.59 3ixhB1 LYS 126 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ixhB1 LYS 126 HE3 -0.01 0.16 -0.01 -0.04 2.99 3.10 3ixhB1 SER 127 H 0.02 0.03 0.19 -0.55 8.46 8.15 3ixhB1 SER 127 HA 0.02 0.21 0.37 -0.75 4.49 4.35 3ixhB1 SER 127 HB2 0.03 0.05 0.21 -0.04 3.95 4.20 3ixhB1 SER 127 HB3 0.03 0.13 0.17 -0.04 3.93 4.22 3ixhB1 SER 128 H 0.04 0.20 0.20 -0.55 8.46 8.35 3ixhB1 SER 128 HA 0.08 0.17 0.63 -0.75 4.49 4.61 3ixhB1 SER 128 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 3ixhB1 SER 128 HB3 0.07 0.08 0.02 -0.04 3.93 4.05 3ixhB1 SER 129 H 0.07 0.08 -0.01 -0.55 8.46 8.06 3ixhB1 SER 129 HA 0.13 0.16 0.58 -0.75 4.49 4.60 3ixhB1 SER 129 HB2 0.06 0.08 -0.05 -0.04 3.95 4.00 3ixhB1 SER 129 HB3 0.07 0.10 0.08 -0.04 3.93 4.13 3ixhB1 ASP 130 H 0.07 -0.04 -0.28 -0.55 8.40 7.61 3ixhB1 ASP 130 HA 0.07 0.13 0.52 -0.75 4.63 4.59 3ixhB1 ASP 130 HB2 0.05 0.13 0.07 -0.04 2.71 2.92 3ixhB1 ASP 130 HB3 0.04 0.05 -0.04 -0.04 2.70 2.70 3ixhB1 LEU 131 H 0.14 0.31 -0.41 -0.55 8.37 7.87 3ixhB1 LEU 131 HA 0.21 0.04 0.37 -0.75 4.35 4.21 3ixhB1 LEU 131 HB2 0.15 0.11 0.04 -0.04 1.64 1.90 3ixhB1 LEU 131 HB3 0.31 0.13 0.07 -0.04 1.64 2.10 3ixhB1 LEU 131 HG 0.62 0.02 -0.11 -0.04 1.64 2.13 3ixhB1 LEU 131 HD13 0.15 -0.00 -0.07 -0.04 0.93 0.97 3ixhB1 LEU 131 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 3ixhB1 LEU 132 H 0.30 0.41 -0.09 -0.55 8.37 8.44 3ixhB1 LEU 132 HA -0.05 0.07 0.45 -0.75 4.35 4.06 3ixhB1 LEU 132 HB2 0.35 0.02 0.09 -0.04 1.64 2.06 3ixhB1 LEU 132 HB3 0.13 0.00 0.15 -0.04 1.64 1.88 3ixhB1 LEU 132 HG -0.13 0.03 -0.33 -0.04 1.64 1.17 3ixhB1 LEU 132 HD13 -0.81 0.01 -0.10 -0.04 0.93 -0.02 3ixhB1 LEU 132 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3ixhB1 ARG 133 H 0.10 0.39 -0.31 -0.55 8.46 8.10 3ixhB1 ARG 133 HA 0.02 0.02 0.33 -0.75 4.34 3.96 3ixhB1 ARG 133 HB2 0.09 0.12 0.15 -0.04 1.90 2.22 3ixhB1 ARG 133 HB3 0.07 -0.02 -0.05 -0.04 1.80 1.76 3ixhB1 ARG 133 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 3ixhB1 ARG 133 HG3 0.05 0.05 0.07 -0.04 1.67 1.79 3ixhB1 ARG 133 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 3ixhB1 ARG 133 HD3 0.06 -0.05 -0.03 -0.04 3.22 3.15 3ixhB1 PHE 134 H 0.22 0.48 -0.10 -0.55 8.34 8.39 3ixhB1 PHE 134 HA 0.02 0.01 0.45 -0.75 4.62 4.34 3ixhB1 PHE 134 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.13 3ixhB1 PHE 134 HB3 -0.11 0.06 0.16 -0.04 3.06 3.12 3ixhB1 PHE 134 HD2 -0.45 0.00 -0.01 -0.04 7.28 6.79 3ixhB1 PHE 134 HE2 -0.25 -0.00 -0.00 -0.04 7.38 7.08 3ixhB1 PHE 134 HZ -0.09 0.05 0.03 -0.04 7.32 7.27 3ixhB1 TYR 135 H 0.12 0.48 -0.18 -0.55 8.29 8.16 3ixhB1 TYR 135 HA -0.03 0.03 0.44 -0.75 4.56 4.25 3ixhB1 TYR 135 HB2 -0.22 0.07 0.13 -0.04 3.06 3.00 3ixhB1 TYR 135 HB3 -0.26 -0.01 -0.03 -0.04 2.98 2.65 3ixhB1 TYR 135 HD2 0.38 0.06 -0.02 -0.04 7.15 7.53 3ixhB1 TYR 135 HE2 0.20 -0.02 -0.03 -0.04 6.85 6.95 3ixhB1 GLN 136 H -0.00 0.59 -0.03 -0.55 8.47 8.48 3ixhB1 GLN 136 HA 0.20 0.05 0.62 -0.75 4.36 4.48 3ixhB1 GLN 136 HB2 -0.01 -0.09 0.12 -0.04 2.15 2.13 3ixhB1 GLN 136 HB3 -0.16 -0.07 0.10 -0.04 2.02 1.84 3ixhB1 GLN 136 HG2 -0.04 0.31 0.14 -0.04 2.40 2.76 3ixhB1 GLN 136 HG3 0.00 0.05 -0.05 -0.04 2.39 2.35 3ixhB1 GLN 136 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.78 3ixhB1 GLN 136 HE22 -0.15 -0.01 0.01 -0.04 7.69 7.50 3ixhB1 ASN 137 H 0.06 0.34 -0.42 -0.55 8.53 7.96 3ixhB1 ASN 137 HA 0.04 0.13 0.85 -0.75 4.76 5.03 3ixhB1 ASN 137 HB2 0.04 0.17 0.11 -0.04 2.88 3.17 3ixhB1 ASN 137 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 3ixhB1 ASN 137 HD21 0.01 -0.07 -0.00 -0.04 7.03 6.92 3ixhB1 ASN 137 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 3ixhB1 TRP 138 H 0.18 0.25 -0.11 -0.55 7.97 7.74 3ixhB1 TRP 138 HA -0.15 -0.05 0.46 -0.75 4.62 4.12 3ixhB1 TRP 138 HB2 -0.44 -0.04 0.07 -0.04 3.23 2.79 3ixhB1 TRP 138 HB3 -0.04 0.12 0.11 -0.04 3.23 3.38 3ixhB1 TRP 138 HD1 -0.11 -0.05 -0.03 -0.04 7.22 6.99 3ixhB1 TRP 138 HE1 -0.09 0.19 -0.39 -0.04 10.20 9.86 3ixhB1 TRP 138 HE3 -0.36 0.10 -0.15 -0.04 7.59 7.13 3ixhB1 TRP 138 HZ2 -0.13 -0.07 -0.71 -0.04 7.44 6.48 3ixhB1 TRP 138 HZ3 -1.33 0.03 -0.18 -0.04 7.13 5.61 3ixhB1 TRP 138 HH2 -0.36 0.15 -0.26 -0.04 7.19 6.68 3ixhB1 GLN 139 H -0.53 0.12 0.16 -0.55 8.47 7.67 3ixhB1 GLN 139 HA -0.85 0.22 0.86 -0.75 4.36 3.83 3ixhB1 GLN 139 HB2 -0.37 -0.07 0.10 -0.04 2.15 1.78 3ixhB1 GLN 139 HB3 -0.42 0.05 0.01 -0.04 2.02 1.63 3ixhB1 GLN 139 HG2 -0.21 0.12 -0.21 -0.04 2.40 2.05 3ixhB1 GLN 139 HG3 -0.20 -0.08 -0.02 -0.04 2.39 2.06 3ixhB1 GLN 139 HE21 -0.11 -0.15 -0.03 -0.04 6.97 6.64 3ixhB1 GLN 139 HE22 -0.11 0.13 -0.27 -0.04 7.69 7.39 3ixhB1 PRO 140 HA -0.77 0.05 0.37 -0.51 4.44 3.58 3ixhB1 PRO 140 HB2 -0.32 0.10 -0.01 -0.04 2.28 2.01 3ixhB1 PRO 140 HB3 -0.39 0.05 0.07 -0.04 2.02 1.71 3ixhB1 PRO 140 HG2 -0.45 -0.04 0.07 -0.04 2.03 1.56 3ixhB1 PRO 140 HG3 -0.56 0.12 0.07 -0.04 2.03 1.62 3ixhB1 PRO 140 HD2 -0.76 0.04 0.21 -0.04 3.68 3.13 3ixhB1 PRO 140 HD3 -1.83 0.18 -0.03 -0.04 3.65 1.93 3ixhB1 ALA 141 H -0.37 0.36 0.33 -0.55 8.40 8.18 3ixhB1 ALA 141 HA -0.64 0.09 0.74 -0.75 4.34 3.77 3ixhB1 ALA 141 HB3 -1.54 -0.02 0.07 -0.04 1.41 -0.12 3ixhB1 TRP 142 H -0.13 0.38 0.02 -0.55 7.97 7.70 3ixhB1 TRP 142 HA -0.07 0.11 0.62 -0.75 4.62 4.53 3ixhB1 TRP 142 HB2 -0.05 -0.03 -0.10 -0.04 3.23 3.01 3ixhB1 TRP 142 HB3 -0.05 -0.04 0.06 -0.04 3.23 3.16 3ixhB1 TRP 142 HD1 -0.03 -0.02 0.00 -0.04 7.22 7.12 3ixhB1 TRP 142 HE1 -0.02 -0.03 -0.06 -0.04 10.20 10.05 3ixhB1 TRP 142 HE3 0.01 -0.15 -0.43 -0.04 7.59 6.98 3ixhB1 TRP 142 HZ2 -0.00 0.00 -0.06 -0.04 7.44 7.34 3ixhB1 TRP 142 HZ3 0.04 -0.05 -0.16 -0.04 7.13 6.91 3ixhB1 TRP 142 HH2 0.02 0.01 -0.05 -0.04 7.19 7.12 3ixhB1 ALA 143 H 0.15 0.06 0.08 -0.55 8.40 8.14 3ixhB1 ALA 143 HA 0.01 0.11 0.53 -0.75 4.34 4.24 3ixhB1 ALA 143 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3ixhB1 PRO 144 HA -0.20 0.12 0.50 -0.51 4.44 4.35 3ixhB1 PRO 144 HB2 -0.07 0.02 0.04 -0.04 2.28 2.22 3ixhB1 PRO 144 HB3 -0.34 -0.04 0.10 -0.04 2.02 1.69 3ixhB1 PRO 144 HG2 0.03 -0.07 -0.05 -0.04 2.03 1.90 3ixhB1 PRO 144 HG3 -0.02 0.16 0.03 -0.04 2.03 2.16 3ixhB1 PRO 144 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 3ixhB1 PRO 144 HD3 -0.02 0.14 0.21 -0.04 3.65 3.95 3ixhB1 GLY 145 H -0.44 0.82 0.33 -0.55 8.43 8.60 3ixhB1 GLY 145 HA2 -0.38 -0.01 0.33 -0.51 4.01 3.43 3ixhB1 GLY 145 HA3 0.25 0.01 0.37 -0.51 4.01 4.12 3ixhB1 THR 146 H -0.17 0.08 -0.12 -0.55 8.28 7.52 3ixhB1 THR 146 HA -0.06 0.25 0.90 -0.75 4.39 4.72 3ixhB1 THR 146 HB -0.07 -0.06 0.03 -0.04 4.32 4.18 3ixhB1 THR 146 HG23 0.02 0.03 -0.21 -0.04 1.22 1.02 3ixhB1 GLN 147 H -0.27 0.11 0.16 -0.55 8.47 7.92 3ixhB1 GLN 147 HA -0.37 0.27 1.00 -0.75 4.36 4.50 3ixhB1 GLN 147 HB2 -0.75 -0.10 -0.11 -0.04 2.15 1.15 3ixhB1 GLN 147 HB3 -0.93 0.05 -0.12 -0.04 2.02 0.98 3ixhB1 GLN 147 HG2 -0.50 -0.12 -0.35 -0.04 2.40 1.39 3ixhB1 GLN 147 HG3 -2.14 0.01 -0.18 -0.04 2.39 0.04 3ixhB1 GLN 147 HE21 -0.23 -0.01 -0.06 -0.04 6.97 6.63 3ixhB1 GLN 147 HE22 -0.26 -0.06 -0.14 -0.04 7.69 7.19 3ixhB1 ARG 148 H -0.27 0.81 0.31 -0.55 8.46 8.75 3ixhB1 ARG 148 HA -0.15 0.25 0.87 -0.75 4.34 4.56 3ixhB1 ARG 148 HB2 -0.21 -0.02 -0.09 -0.04 1.90 1.54 3ixhB1 ARG 148 HB3 -0.10 0.01 0.09 -0.04 1.80 1.76 3ixhB1 ARG 148 HG2 0.07 -0.06 -0.27 -0.04 1.67 1.37 3ixhB1 ARG 148 HG3 0.13 0.18 -0.05 -0.04 1.67 1.89 3ixhB1 ARG 148 HD2 0.07 -0.03 -0.11 -0.04 3.22 3.11 3ixhB1 ARG 148 HD3 0.05 -0.00 -0.09 -0.04 3.22 3.14 3ixhB1 LEU 149 H 0.04 0.59 0.20 -0.55 8.37 8.65 3ixhB1 LEU 149 HA 0.02 0.21 0.65 -0.75 4.35 4.48 3ixhB1 LEU 149 HB2 0.15 -0.06 -0.12 -0.04 1.64 1.57 3ixhB1 LEU 149 HB3 0.19 -0.12 0.11 -0.04 1.64 1.79 3ixhB1 LEU 149 HG 0.12 0.14 -0.27 -0.04 1.64 1.58 3ixhB1 LEU 149 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.98 3ixhB1 LEU 149 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.01 3ixhB1 TYR 150 H 0.04 0.27 -0.02 -0.55 8.29 8.03 3ixhB1 TYR 150 HA -0.95 -0.01 0.33 -0.75 4.56 3.18 3ixhB1 TYR 150 HB2 -0.25 0.17 0.13 -0.04 3.06 3.07 3ixhB1 TYR 150 HB3 -0.16 -0.02 0.12 -0.04 2.98 2.88 3ixhB1 TYR 150 HD2 -0.32 0.01 -0.09 -0.04 7.15 6.71 3ixhB1 TYR 150 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 3ixhB1 ALA 151 H -1.00 0.15 0.17 -0.55 8.40 7.17 3ixhB1 ALA 151 HA -0.14 0.10 0.91 -0.75 4.34 4.46 3ixhB1 ALA 151 HB3 0.01 0.07 -0.26 -0.04 1.41 1.19 3ixhB1 ASN 152 H -0.09 0.65 0.36 -0.55 8.53 8.91 3ixhB1 ASN 152 HA -0.06 0.06 0.67 -0.75 4.76 4.68 3ixhB1 ASN 152 HB2 -0.01 0.15 0.28 -0.04 2.88 3.26 3ixhB1 ASN 152 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.74 3ixhB1 ASN 152 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 3ixhB1 ASN 152 HD22 0.02 0.00 0.06 -0.04 7.74 7.78 3ixhB1 SER 153 H 0.03 0.44 -0.22 -0.55 8.46 8.16 3ixhB1 SER 153 HA 0.16 0.02 0.34 -0.75 4.49 4.25 3ixhB1 SER 153 HB2 0.28 -0.04 -0.02 -0.04 3.95 4.12 3ixhB1 SER 153 HB3 0.10 0.03 -0.28 -0.04 3.93 3.74 3ixhB1 SER 154 H 0.07 0.20 -0.59 -0.55 8.46 7.60 3ixhB1 SER 154 HA 0.10 0.11 0.75 -0.75 4.49 4.69 3ixhB1 SER 154 HB2 0.09 -0.02 0.06 -0.04 3.95 4.03 3ixhB1 SER 154 HB3 0.21 0.10 0.22 -0.04 3.93 4.42 3ixhB1 ILE 155 H 0.12 0.37 0.13 -0.55 8.25 8.32 3ixhB1 ILE 155 HA 0.09 0.09 0.36 -0.75 4.18 3.96 3ixhB1 ILE 155 HB -0.01 0.12 0.14 -0.04 1.89 2.11 3ixhB1 ILE 155 HG12 0.13 -0.06 -0.01 -0.04 1.49 1.51 3ixhB1 ILE 155 HG13 0.03 -0.04 0.10 -0.04 1.21 1.26 3ixhB1 ILE 155 HG23 0.11 0.04 0.06 -0.04 0.93 1.10 3ixhB1 ILE 155 HD13 -0.01 0.04 0.10 -0.04 0.88 0.96 3ixhB1 GLY 156 H 0.05 0.42 -0.17 -0.55 8.43 8.19 3ixhB1 GLY 156 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 3ixhB1 GLY 156 HA3 -0.01 0.16 0.28 -0.51 4.01 3.94 3ixhB1 LEU 157 H 0.07 0.27 -0.51 -0.55 8.37 7.66 3ixhB1 LEU 157 HA -0.09 -0.02 0.45 -0.75 4.35 3.94 3ixhB1 LEU 157 HB2 -0.03 0.03 0.05 -0.04 1.64 1.64 3ixhB1 LEU 157 HB3 0.01 0.19 0.06 -0.04 1.64 1.86 3ixhB1 LEU 157 HG -0.09 -0.01 -0.20 -0.04 1.64 1.31 3ixhB1 LEU 157 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.63 3ixhB1 LEU 157 HD23 -0.60 0.01 -0.04 -0.04 0.89 0.22 3ixhB1 PHE 158 H 0.16 0.46 -0.17 -0.55 8.34 8.23 3ixhB1 PHE 158 HA -0.05 0.02 0.44 -0.75 4.62 4.28 3ixhB1 PHE 158 HB2 -0.02 -0.05 -0.08 -0.04 3.15 2.96 3ixhB1 PHE 158 HB3 -0.04 0.10 0.03 -0.04 3.06 3.12 3ixhB1 PHE 158 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.15 3ixhB1 PHE 158 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 3ixhB1 PHE 158 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 3ixhB1 GLY 159 H 0.04 0.64 -0.25 -0.55 8.43 8.31 3ixhB1 GLY 159 HA2 -0.11 0.04 0.40 -0.51 4.01 3.83 3ixhB1 GLY 159 HA3 -0.21 0.05 0.27 -0.51 4.01 3.61 3ixhB1 ALA 160 H -0.22 0.43 -0.17 -0.55 8.40 7.89 3ixhB1 ALA 160 HA -0.17 -0.06 0.27 -0.75 4.34 3.63 3ixhB1 ALA 160 HB3 -0.25 -0.01 0.08 -0.04 1.41 1.19 3ixhB1 LEU 161 H -0.23 0.47 -0.27 -0.55 8.37 7.80 3ixhB1 LEU 161 HA -0.20 0.11 0.62 -0.75 4.35 4.12 3ixhB1 LEU 161 HB2 -0.18 0.05 0.08 -0.04 1.64 1.55 3ixhB1 LEU 161 HB3 -0.10 -0.03 0.02 -0.04 1.64 1.49 3ixhB1 LEU 161 HG -0.18 0.17 0.01 -0.04 1.64 1.60 3ixhB1 LEU 161 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3ixhB1 LEU 161 HD23 -0.30 -0.01 -0.18 -0.04 0.89 0.36 3ixhB1 ALA 162 H -0.42 0.58 -0.11 -0.55 8.40 7.91 3ixhB1 ALA 162 HA -0.46 0.01 0.32 -0.75 4.34 3.45 3ixhB1 ALA 162 HB3 -0.65 0.01 0.04 -0.04 1.41 0.77 3ixhB1 VAL 163 H -0.14 0.26 -0.48 -0.55 8.24 7.32 3ixhB1 VAL 163 HA -0.11 0.15 0.66 -0.75 4.13 4.08 3ixhB1 VAL 163 HB -0.07 -0.05 -0.06 -0.04 2.12 1.90 3ixhB1 VAL 163 HG13 -0.09 0.00 -0.16 -0.04 0.97 0.69 3ixhB1 VAL 163 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3ixhB1 LYS 164 H -0.14 0.49 -0.37 -0.55 8.42 7.85 3ixhB1 LYS 164 HA -0.06 0.01 0.33 -0.75 4.32 3.84 3ixhB1 LYS 164 HB2 0.02 0.13 0.19 -0.04 1.87 2.18 3ixhB1 LYS 164 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 3ixhB1 LYS 164 HG2 -0.14 0.07 0.26 -0.04 1.46 1.61 3ixhB1 LYS 164 HG3 -0.07 0.10 0.16 -0.04 1.46 1.60 3ixhB1 LYS 164 HD2 -0.10 -0.06 0.06 -0.04 1.69 1.56 3ixhB1 LYS 164 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 3ixhB1 LYS 164 HE2 -0.31 0.04 -0.06 -0.04 2.99 2.63 3ixhB1 LYS 164 HE3 -0.32 0.05 0.04 -0.04 2.99 2.72 3ixhB1 PRO 165 HA 0.03 0.06 0.39 -0.51 4.44 4.41 3ixhB1 PRO 165 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.23 3ixhB1 PRO 165 HB3 0.07 0.04 0.11 -0.04 2.02 2.19 3ixhB1 PRO 165 HG2 0.07 0.18 -0.01 -0.04 2.03 2.23 3ixhB1 PRO 165 HG3 0.26 0.01 0.07 -0.04 2.03 2.33 3ixhB1 PRO 165 HD2 -0.08 0.17 -0.13 -0.04 3.68 3.59 3ixhB1 PRO 165 HD3 -0.04 0.17 0.13 -0.04 3.65 3.87 3ixhB1 SER 166 H -0.04 0.19 -0.51 -0.55 8.46 7.55 3ixhB1 SER 166 HA -0.02 0.07 0.47 -0.75 4.49 4.25 3ixhB1 SER 166 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 3ixhB1 SER 166 HB3 -0.06 0.02 0.04 -0.04 3.93 3.89 3ixhB1 GLY 167 H -0.03 0.57 -0.36 -0.55 8.43 8.06 3ixhB1 GLY 167 HA2 -0.03 0.05 0.34 -0.51 4.01 3.87 3ixhB1 GLY 167 HA3 -0.02 0.00 0.39 -0.51 4.01 3.87 3ixhB1 LEU 168 H -0.04 0.07 -0.74 -0.55 8.37 7.10 3ixhB1 LEU 168 HA -0.04 0.04 0.62 -0.75 4.35 4.22 3ixhB1 LEU 168 HB2 -0.07 0.03 -0.04 -0.04 1.64 1.52 3ixhB1 LEU 168 HB3 -0.07 -0.18 0.07 -0.04 1.64 1.41 3ixhB1 LEU 168 HG -0.05 0.22 -0.06 -0.04 1.64 1.71 3ixhB1 LEU 168 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3ixhB1 LEU 168 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3ixhB1 SER 169 H -0.03 0.04 0.14 -0.55 8.46 8.05 3ixhB1 SER 169 HA -0.01 0.23 0.63 -0.75 4.49 4.58 3ixhB1 SER 169 HB2 0.01 -0.08 0.13 -0.04 3.95 3.96 3ixhB1 SER 169 HB3 -0.01 0.15 0.13 -0.04 3.93 4.15 3ixhB1 PHE 170 H 0.11 0.16 0.08 -0.55 8.34 8.15 3ixhB1 PHE 170 HA -0.11 0.20 0.27 -0.75 4.62 4.23 3ixhB1 PHE 170 HB2 -0.10 0.12 0.02 -0.04 3.15 3.14 3ixhB1 PHE 170 HB3 -0.08 -0.12 0.05 -0.04 3.06 2.88 3ixhB1 PHE 170 HD2 -0.10 0.04 -0.23 -0.04 7.28 6.95 3ixhB1 PHE 170 HE2 -0.07 0.12 -0.20 -0.04 7.38 7.18 3ixhB1 PHE 170 HZ -0.03 0.10 -0.10 -0.04 7.32 7.25 3ixhB1 GLU 171 H 0.08 0.07 -0.13 -0.55 8.60 8.07 3ixhB1 GLU 171 HA -0.16 0.10 0.36 -0.75 4.29 3.84 3ixhB1 GLU 171 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 3ixhB1 GLU 171 HB3 0.03 -0.03 0.08 -0.04 1.99 2.04 3ixhB1 GLU 171 HG2 0.01 0.02 -0.06 -0.04 2.34 2.26 3ixhB1 GLU 171 HG3 -0.01 0.05 -0.41 -0.04 2.34 1.93 3ixhB1 GLN 172 H -0.06 0.03 -0.25 -0.55 8.47 7.65 3ixhB1 GLN 172 HA -0.08 0.07 0.39 -0.75 4.36 3.99 3ixhB1 GLN 172 HB2 -0.05 -0.12 0.13 -0.04 2.15 2.06 3ixhB1 GLN 172 HB3 -0.07 0.11 -0.05 -0.04 2.02 1.97 3ixhB1 GLN 172 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 3ixhB1 GLN 172 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 3ixhB1 GLN 172 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 3ixhB1 GLN 172 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.57 3ixhB1 ALA 173 H -0.16 0.57 -0.20 -0.55 8.40 8.06 3ixhB1 ALA 173 HA -0.15 0.04 0.40 -0.75 4.34 3.88 3ixhB1 ALA 173 HB3 -0.17 0.03 -0.01 -0.04 1.41 1.22 3ixhB1 MET 174 H -0.49 0.64 -0.16 -0.55 8.47 7.91 3ixhB1 MET 174 HA -0.53 0.06 0.44 -0.75 4.52 3.74 3ixhB1 MET 174 HB2 -1.00 0.05 0.01 -0.04 2.15 1.17 3ixhB1 MET 174 HB3 -0.68 0.01 0.09 -0.04 2.03 1.42 3ixhB1 MET 174 HG2 -0.71 -0.04 -0.14 -0.04 2.63 1.70 3ixhB1 MET 174 HG3 -1.99 -0.05 -0.28 -0.04 2.56 0.21 3ixhB1 MET 174 HE3 -0.24 -0.00 -0.26 -0.04 2.10 1.56 3ixhB1 GLN 175 H -0.38 0.59 -0.10 -0.55 8.47 8.04 3ixhB1 GLN 175 HA -0.37 -0.01 0.43 -0.75 4.36 3.65 3ixhB1 GLN 175 HB2 -0.12 0.17 0.20 -0.04 2.15 2.35 3ixhB1 GLN 175 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 3ixhB1 GLN 175 HG2 0.06 0.01 0.10 -0.04 2.40 2.53 3ixhB1 GLN 175 HG3 0.10 -0.06 0.05 -0.04 2.39 2.44 3ixhB1 GLN 175 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.01 3ixhB1 GLN 175 HE22 0.08 -0.04 -0.01 -0.04 7.69 7.67 3ixhB1 THR 176 H -0.18 0.47 -0.16 -0.55 8.28 7.85 3ixhB1 THR 176 HA -0.07 0.09 0.47 -0.75 4.39 4.12 3ixhB1 THR 176 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 3ixhB1 THR 176 HG23 -0.06 0.06 0.01 -0.04 1.22 1.19 3ixhB1 ARG 177 H -0.17 0.47 -0.03 -0.55 8.46 8.17 3ixhB1 ARG 177 HA -0.05 0.15 0.84 -0.75 4.34 4.52 3ixhB1 ARG 177 HB2 -0.12 0.13 0.04 -0.04 1.90 1.90 3ixhB1 ARG 177 HB3 -0.05 -0.05 0.06 -0.04 1.80 1.71 3ixhB1 ARG 177 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 3ixhB1 ARG 177 HG3 -0.09 -0.06 -0.02 -0.04 1.67 1.46 3ixhB1 ARG 177 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 3ixhB1 ARG 177 HD3 -0.06 -0.00 -0.06 -0.04 3.22 3.05 3ixhB1 VAL 178 H -0.20 0.22 -0.17 -0.55 8.24 7.54 3ixhB1 VAL 178 HA 0.06 0.23 0.95 -0.75 4.13 4.61 3ixhB1 VAL 178 HB -0.30 0.07 0.11 -0.04 2.12 1.95 3ixhB1 VAL 178 HG13 0.31 -0.01 -0.18 -0.04 0.97 1.05 3ixhB1 VAL 178 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 3ixhB1 PHE 179 H -0.33 0.43 0.17 -0.55 8.34 8.06 3ixhB1 PHE 179 HA -0.10 0.02 0.28 -0.75 4.62 4.06 3ixhB1 PHE 179 HB2 -0.24 0.05 0.22 -0.04 3.15 3.14 3ixhB1 PHE 179 HB3 -0.32 0.21 0.10 -0.04 3.06 3.01 3ixhB1 PHE 179 HD2 -0.31 0.02 -0.09 -0.04 7.28 6.86 3ixhB1 PHE 179 HE2 -0.70 -0.09 -0.19 -0.04 7.38 6.36 3ixhB1 PHE 179 HZ -0.60 -0.04 -0.22 -0.04 7.32 6.42 3ixhB1 GLN 180 H -0.00 0.57 0.03 -0.55 8.47 8.52 3ixhB1 GLN 180 HA -0.02 -0.02 0.35 -0.75 4.36 3.92 3ixhB1 GLN 180 HB2 -0.03 0.12 0.17 -0.04 2.15 2.37 3ixhB1 GLN 180 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 3ixhB1 GLN 180 HG2 -0.03 -0.06 -0.01 -0.04 2.40 2.25 3ixhB1 GLN 180 HG3 -0.04 0.05 0.04 -0.04 2.39 2.40 3ixhB1 GLN 180 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 3ixhB1 GLN 180 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 3ixhB1 PRO 181 HA 0.01 0.04 0.31 -0.51 4.44 4.29 3ixhB1 PRO 181 HB2 0.04 0.10 -0.10 -0.04 2.28 2.28 3ixhB1 PRO 181 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 3ixhB1 PRO 181 HG2 -0.00 0.14 -0.18 -0.04 2.03 1.95 3ixhB1 PRO 181 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 3ixhB1 PRO 181 HD2 0.01 0.04 -0.78 -0.04 3.68 2.91 3ixhB1 PRO 181 HD3 -0.02 0.15 -0.21 -0.04 3.65 3.53 3ixhB1 LEU 182 H 0.08 0.32 -0.72 -0.55 8.37 7.51 3ixhB1 LEU 182 HA 0.07 0.13 0.56 -0.75 4.35 4.36 3ixhB1 LEU 182 HB2 0.22 0.08 -0.02 -0.04 1.64 1.88 3ixhB1 LEU 182 HB3 0.21 -0.05 0.02 -0.04 1.64 1.77 3ixhB1 LEU 182 HG 0.19 0.08 -0.09 -0.04 1.64 1.78 3ixhB1 LEU 182 HD13 0.50 -0.02 -0.10 -0.04 0.93 1.27 3ixhB1 LEU 182 HD23 0.09 0.01 -0.14 -0.04 0.89 0.80 3ixhB1 LYS 183 H 0.03 0.48 -0.37 -0.55 8.42 8.01 3ixhB1 LYS 183 HA -0.01 0.02 0.27 -0.75 4.32 3.85 3ixhB1 LYS 183 HB2 0.02 0.14 -0.02 -0.04 1.87 1.98 3ixhB1 LYS 183 HB3 0.01 -0.12 0.17 -0.04 1.79 1.81 3ixhB1 LYS 183 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 3ixhB1 LYS 183 HG3 0.02 0.11 -0.23 -0.04 1.46 1.32 3ixhB1 LYS 183 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3ixhB1 LYS 183 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3ixhB1 LYS 183 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 3ixhB1 LYS 183 HE3 0.01 0.09 -0.03 -0.04 2.99 3.01 3ixhB1 LEU 184 H -0.00 0.79 -0.10 -0.55 8.37 8.51 3ixhB1 LEU 184 HA -0.08 0.03 0.73 -0.75 4.35 4.28 3ixhB1 LEU 184 HB2 -0.15 -0.02 0.17 -0.04 1.64 1.60 3ixhB1 LEU 184 HB3 -0.28 -0.14 0.02 -0.04 1.64 1.20 3ixhB1 LEU 184 HG 0.12 0.09 -0.30 -0.04 1.64 1.51 3ixhB1 LEU 184 HD13 0.29 -0.02 -0.14 -0.04 0.93 1.02 3ixhB1 LEU 184 HD23 0.11 0.01 -0.18 -0.04 0.89 0.79 3ixhB1 ASN 185 H -0.09 0.30 -0.07 -0.55 8.53 8.13 3ixhB1 ASN 185 HA -0.34 0.16 0.33 -0.75 4.76 4.16 3ixhB1 ASN 185 HB2 -0.10 0.01 0.01 -0.04 2.88 2.76 3ixhB1 ASN 185 HB3 -0.26 -0.00 0.06 -0.04 2.79 2.54 3ixhB1 ASN 185 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 3ixhB1 ASN 185 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 3ixhB1 HIS 186 H -0.21 0.03 -0.28 -0.55 8.41 7.40 3ixhB1 HIS 186 HA -0.12 0.21 0.66 -0.75 4.63 4.63 3ixhB1 HIS 186 HB2 -0.08 -0.09 0.07 -0.04 3.26 3.11 3ixhB1 HIS 186 HB3 0.04 0.05 0.11 -0.04 3.20 3.36 3ixhB1 HIS 186 HD2 -0.04 -0.05 -0.12 -0.04 6.97 6.72 3ixhB1 HIS 186 HE1 0.06 0.00 -0.06 -0.04 7.75 7.71 3ixhB1 THR 187 H -1.10 0.37 -0.27 -0.55 8.28 6.72 3ixhB1 THR 187 HA -0.64 0.30 0.97 -0.75 4.39 4.27 3ixhB1 THR 187 HB -1.25 0.12 0.03 -0.04 4.32 3.18 3ixhB1 THR 187 HG23 -1.53 0.01 -0.20 -0.04 1.22 -0.54 3ixhB1 TRP 188 H -0.36 0.71 0.26 -0.55 7.97 8.03 3ixhB1 TRP 188 HA -0.11 0.13 0.84 -0.75 4.62 4.73 3ixhB1 TRP 188 HB2 -0.22 -0.00 -0.28 -0.04 3.23 2.69 3ixhB1 TRP 188 HB3 -0.13 0.04 -0.40 -0.04 3.23 2.69 3ixhB1 TRP 188 HD1 -0.20 0.05 -0.30 -0.04 7.22 6.73 3ixhB1 TRP 188 HE1 -0.08 0.01 -0.16 -0.04 10.20 9.93 3ixhB1 TRP 188 HE3 -0.06 -0.09 0.03 -0.04 7.59 7.43 3ixhB1 TRP 188 HZ2 -0.18 0.06 0.02 -0.04 7.44 7.31 3ixhB1 TRP 188 HZ3 -0.05 -0.05 0.01 -0.04 7.13 7.00 3ixhB1 TRP 188 HH2 -0.10 -0.02 0.00 -0.04 7.19 7.03 3ixhB1 ILE 189 H 0.22 0.10 0.10 -0.55 8.25 8.13 3ixhB1 ILE 189 HA 0.03 0.41 0.82 -0.75 4.18 4.69 3ixhB1 ILE 189 HB 0.10 -0.07 0.12 -0.04 1.89 2.01 3ixhB1 ILE 189 HG12 0.11 0.00 -0.11 -0.04 1.49 1.46 3ixhB1 ILE 189 HG13 0.09 0.01 -0.17 -0.04 1.21 1.10 3ixhB1 ILE 189 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.83 3ixhB1 ILE 189 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 3ixhB1 ASN 190 H 0.13 0.07 0.06 -0.55 8.53 8.24 3ixhB1 ASN 190 HA -0.02 0.22 0.87 -0.75 4.76 5.07 3ixhB1 ASN 190 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 3ixhB1 ASN 190 HB3 -0.04 0.08 -0.07 -0.04 2.79 2.72 3ixhB1 ASN 190 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 3ixhB1 ASN 190 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3ixhB1 VAL 191 H -0.12 0.19 -0.05 -0.55 8.24 7.71 3ixhB1 VAL 191 HA -0.52 0.07 0.26 -0.75 4.13 3.19 3ixhB1 VAL 191 HB -0.15 -0.01 0.03 -0.04 2.12 1.95 3ixhB1 VAL 191 HG13 -0.28 0.05 -0.26 -0.04 0.97 0.43 3ixhB1 VAL 191 HG23 -0.50 0.01 -0.13 -0.04 0.95 0.29 3ixhB1 PRO 192 HA -0.30 0.14 0.40 -0.51 4.44 4.17 3ixhB1 PRO 192 HB2 -0.39 -0.11 0.01 -0.04 2.28 1.75 3ixhB1 PRO 192 HB3 -0.55 0.08 0.11 -0.04 2.02 1.61 3ixhB1 PRO 192 HG2 -0.79 -0.06 -0.02 -0.04 2.03 1.11 3ixhB1 PRO 192 HG3 -1.76 0.11 0.03 -0.04 2.03 0.37 3ixhB1 PRO 192 HD2 -1.57 0.05 0.11 -0.04 3.68 2.23 3ixhB1 PRO 192 HD3 -1.73 0.27 0.20 -0.04 3.65 2.35 3ixhB1 PRO 193 HA -0.08 0.12 0.46 -0.51 4.44 4.43 3ixhB1 PRO 193 HB2 -0.08 -0.01 0.10 -0.04 2.28 2.26 3ixhB1 PRO 193 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 3ixhB1 PRO 193 HG2 -0.08 0.05 0.10 -0.04 2.03 2.06 3ixhB1 PRO 193 HG3 -0.07 0.08 0.10 -0.04 2.03 2.10 3ixhB1 PRO 193 HD2 -0.16 0.09 0.22 -0.04 3.68 3.79 3ixhB1 PRO 193 HD3 -0.14 0.20 0.17 -0.04 3.65 3.84 3ixhB1 ALA 194 H -0.13 0.14 -0.14 -0.55 8.40 7.73 3ixhB1 ALA 194 HA -0.04 0.09 0.28 -0.75 4.34 3.91 3ixhB1 ALA 194 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3ixhB1 GLU 195 H -0.16 0.37 -0.78 -0.55 8.60 7.48 3ixhB1 GLU 195 HA -0.02 0.17 0.80 -0.75 4.29 4.49 3ixhB1 GLU 195 HB2 -0.36 0.11 -0.05 -0.04 2.09 1.75 3ixhB1 GLU 195 HB3 -0.12 -0.02 -0.05 -0.04 1.99 1.76 3ixhB1 GLU 195 HG2 -0.02 -0.04 -0.28 -0.04 2.34 1.97 3ixhB1 GLU 195 HG3 -0.17 0.02 -0.09 -0.04 2.34 2.06 3ixhB1 GLU 196 H -0.07 0.44 -0.04 -0.55 8.60 8.39 3ixhB1 GLU 196 HA 0.02 0.04 0.25 -0.75 4.29 3.84 3ixhB1 GLU 196 HB2 -0.03 0.21 0.19 -0.04 2.09 2.42 3ixhB1 GLU 196 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 3ixhB1 GLU 196 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3ixhB1 GLU 196 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 3ixhB1 LYS 197 H 0.01 0.10 -0.45 -0.55 8.42 7.52 3ixhB1 LYS 197 HA 0.04 0.10 0.38 -0.75 4.32 4.08 3ixhB1 LYS 197 HB2 0.04 0.01 -0.03 -0.04 1.87 1.84 3ixhB1 LYS 197 HB3 0.03 -0.01 0.01 -0.04 1.79 1.77 3ixhB1 LYS 197 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 3ixhB1 LYS 197 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.32 3ixhB1 LYS 197 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 3ixhB1 LYS 197 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 3ixhB1 LYS 197 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3ixhB1 LYS 197 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3ixhB1 ASN 198 H 0.03 0.28 -0.19 -0.55 8.53 8.09 3ixhB1 ASN 198 HA 0.04 0.07 0.57 -0.75 4.76 4.69 3ixhB1 ASN 198 HB2 0.03 0.13 0.10 -0.04 2.88 3.10 3ixhB1 ASN 198 HB3 0.03 0.09 0.11 -0.04 2.79 2.98 3ixhB1 ASN 198 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 3ixhB1 ASN 198 HD22 0.05 0.03 0.04 -0.04 7.74 7.81 3ixhB1 TYR 199 H 0.08 0.28 -0.52 -0.55 8.29 7.58 3ixhB1 TYR 199 HA -0.14 -0.04 0.49 -0.75 4.56 4.12 3ixhB1 TYR 199 HB2 -0.18 -0.07 -0.01 -0.04 3.06 2.76 3ixhB1 TYR 199 HB3 -0.23 0.16 0.16 -0.04 2.98 3.02 3ixhB1 TYR 199 HD2 -0.29 0.11 -0.12 -0.04 7.15 6.81 3ixhB1 TYR 199 HE2 -0.45 -0.06 -0.05 -0.04 6.85 6.25 3ixhB1 ALA 200 H 0.07 0.29 0.33 -0.55 8.40 8.54 3ixhB1 ALA 200 HA 0.07 -0.04 0.32 -0.75 4.34 3.93 3ixhB1 ALA 200 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 3ixhB1 TRP 201 H 0.27 0.29 0.30 -0.55 7.97 8.28 3ixhB1 TRP 201 HA -0.06 0.09 0.87 -0.75 4.62 4.76 3ixhB1 TRP 201 HB2 -0.17 -0.06 0.23 -0.04 3.23 3.19 3ixhB1 TRP 201 HB3 -0.56 0.00 0.13 -0.04 3.23 2.75 3ixhB1 TRP 201 HD1 -0.03 -0.07 0.05 -0.04 7.22 7.13 3ixhB1 TRP 201 HE1 -0.08 -0.01 -0.02 -0.04 10.20 10.05 3ixhB1 TRP 201 HE3 -0.66 -0.01 -0.23 -0.04 7.59 6.64 3ixhB1 TRP 201 HZ2 -0.14 -0.02 -0.03 -0.04 7.44 7.21 3ixhB1 TRP 201 HZ3 -0.52 -0.09 -0.15 -0.04 7.13 6.32 3ixhB1 TRP 201 HH2 -0.22 -0.02 -0.04 -0.04 7.19 6.87 3ixhB1 GLY 202 H 0.15 0.40 0.33 -0.55 8.43 8.77 3ixhB1 GLY 202 HA2 -0.63 0.30 0.93 -0.51 4.01 4.09 3ixhB1 GLY 202 HA3 -0.41 -0.18 0.36 -0.51 4.01 3.28 3ixhB1 TYR 203 H -0.02 0.59 0.29 -0.55 8.29 8.60 3ixhB1 TYR 203 HA 0.00 0.36 1.10 -0.75 4.56 5.27 3ixhB1 TYR 203 HB2 -0.01 0.17 0.27 -0.04 3.06 3.45 3ixhB1 TYR 203 HB3 0.00 -0.13 -0.01 -0.04 2.98 2.80 3ixhB1 TYR 203 HD2 -0.02 0.13 -0.19 -0.04 7.15 7.03 3ixhB1 TYR 203 HE2 0.02 0.08 -0.09 -0.04 6.85 6.82 3ixhB1 ARG 204 H 0.05 0.58 0.19 -0.55 8.46 8.72 3ixhB1 ARG 204 HA 0.08 0.17 0.88 -0.75 4.34 4.72 3ixhB1 ARG 204 HB2 0.07 0.14 -0.12 -0.04 1.90 1.94 3ixhB1 ARG 204 HB3 0.05 -0.04 0.04 -0.04 1.80 1.80 3ixhB1 ARG 204 HG2 0.04 -0.01 -0.21 -0.04 1.67 1.45 3ixhB1 ARG 204 HG3 0.06 0.03 0.07 -0.04 1.67 1.79 3ixhB1 ARG 204 HD2 0.07 0.06 0.03 -0.04 3.22 3.33 3ixhB1 ARG 204 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3ixhB1 GLU 205 H 0.06 0.23 0.12 -0.55 8.60 8.47 3ixhB1 GLU 205 HA 0.04 0.07 0.35 -0.75 4.29 4.00 3ixhB1 GLU 205 HB2 0.03 0.06 -0.04 -0.04 2.09 2.10 3ixhB1 GLU 205 HB3 0.02 0.02 0.23 -0.04 1.99 2.22 3ixhB1 GLU 205 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 3ixhB1 GLU 205 HG3 0.04 -0.02 0.05 -0.04 2.34 2.38 3ixhB1 GLY 206 H 0.08 0.11 -0.22 -0.55 8.43 7.85 3ixhB1 GLY 206 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 3ixhB1 GLY 206 HA3 0.04 0.07 0.32 -0.51 4.01 3.93 3ixhB1 LYS 207 H 0.06 0.41 -0.56 -0.55 8.42 7.78 3ixhB1 LYS 207 HA -0.01 0.14 0.94 -0.75 4.32 4.63 3ixhB1 LYS 207 HB2 -0.00 0.10 0.06 -0.04 1.87 1.98 3ixhB1 LYS 207 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 3ixhB1 LYS 207 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.33 3ixhB1 LYS 207 HG3 0.00 0.18 -0.03 -0.04 1.46 1.57 3ixhB1 LYS 207 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 3ixhB1 LYS 207 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.59 3ixhB1 LYS 207 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3ixhB1 LYS 207 HE3 -0.00 0.06 0.02 -0.04 2.99 3.03 3ixhB1 ALA 208 H -0.19 0.11 0.18 -0.55 8.40 7.96 3ixhB1 ALA 208 HA -0.57 0.38 0.84 -0.75 4.34 4.24 3ixhB1 ALA 208 HB3 -0.66 -0.02 0.12 -0.04 1.41 0.82 3ixhB1 VAL 209 H -0.10 0.78 0.36 -0.55 8.24 8.74 3ixhB1 VAL 209 HA 0.10 0.18 0.92 -0.75 4.13 4.57 3ixhB1 VAL 209 HB 0.13 -0.05 -0.14 -0.04 2.12 2.02 3ixhB1 VAL 209 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3ixhB1 VAL 209 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.70 3ixhB1 HIS 210 H 0.24 0.27 0.17 -0.55 8.41 8.54 3ixhB1 HIS 210 HA 0.12 0.10 0.71 -0.75 4.63 4.81 3ixhB1 HIS 210 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 3ixhB1 HIS 210 HB3 -0.08 0.10 0.03 -0.04 3.20 3.20 3ixhB1 HIS 210 HD2 -0.10 0.01 0.28 -0.04 6.97 7.11 3ixhB1 HIS 210 HE1 -1.91 0.07 -0.05 -0.04 7.75 5.81 3ixhB1 VAL 211 H 0.20 0.10 0.09 -0.55 8.24 8.08 3ixhB1 VAL 211 HA 0.13 -0.04 0.39 -0.75 4.13 3.85 3ixhB1 VAL 211 HB 0.12 -0.07 0.13 -0.04 2.12 2.25 3ixhB1 VAL 211 HG13 0.05 0.03 -0.02 -0.04 0.97 0.99 3ixhB1 VAL 211 HG23 0.07 0.00 -0.08 -0.04 0.95 0.90 3ixhB1 SER 212 H 0.07 0.08 0.10 -0.55 8.46 8.17 3ixhB1 SER 212 HA 0.06 0.23 0.85 -0.75 4.49 4.87 3ixhB1 SER 212 HB2 0.04 -0.07 0.22 -0.04 3.95 4.10 3ixhB1 SER 212 HB3 0.04 0.04 0.08 -0.04 3.93 4.06 3ixhB1 PRO 213 HA 0.02 -0.06 0.30 -0.51 4.44 4.19 3ixhB1 PRO 213 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 3ixhB1 PRO 213 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.96 3ixhB1 PRO 213 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3ixhB1 PRO 213 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3ixhB1 PRO 213 HD2 0.04 0.17 0.13 -0.04 3.68 3.98 3ixhB1 PRO 213 HD3 0.04 0.11 -0.24 -0.04 3.65 3.52 3ixhB1 GLY 214 H 0.00 0.03 0.10 -0.55 8.43 8.01 3ixhB1 GLY 214 HA2 -0.01 0.21 0.75 -0.51 4.01 4.46 3ixhB1 GLY 214 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 3ixhB1 ALA 215 H -0.03 0.31 0.14 -0.55 8.40 8.27 3ixhB1 ALA 215 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 3ixhB1 ALA 215 HB3 -0.03 0.06 0.02 -0.04 1.41 1.42 3ixhB1 LEU 216 H -0.04 0.15 0.17 -0.55 8.37 8.11 3ixhB1 LEU 216 HA -0.10 -0.04 0.33 -0.75 4.35 3.78 3ixhB1 LEU 216 HB2 0.00 0.19 -0.05 -0.04 1.64 1.74 3ixhB1 LEU 216 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.62 3ixhB1 LEU 216 HG 0.04 -0.04 -0.21 -0.04 1.64 1.40 3ixhB1 LEU 216 HD13 0.17 -0.00 -0.22 -0.04 0.93 0.83 3ixhB1 LEU 216 HD23 -0.10 0.03 -0.04 -0.04 0.89 0.74 3ixhB1 ASP 217 H -0.04 0.37 -0.36 -0.55 8.40 7.83 3ixhB1 ASP 217 HA -0.02 0.13 0.49 -0.75 4.63 4.48 3ixhB1 ASP 217 HB2 -0.01 0.21 0.02 -0.04 2.71 2.89 3ixhB1 ASP 217 HB3 0.00 0.03 -0.10 -0.04 2.70 2.59 3ixhB1 ALA 218 H -0.05 0.12 -0.10 -0.55 8.40 7.83 3ixhB1 ALA 218 HA 0.04 0.10 0.46 -0.75 4.34 4.18 3ixhB1 ALA 218 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 3ixhB1 GLU 219 H -0.28 0.04 -0.36 -0.55 8.60 7.45 3ixhB1 GLU 219 HA -0.69 0.09 0.27 -0.75 4.29 3.21 3ixhB1 GLU 219 HB2 -0.30 0.05 0.14 -0.04 2.09 1.94 3ixhB1 GLU 219 HB3 -0.37 0.11 0.13 -0.04 1.99 1.81 3ixhB1 GLU 219 HG2 -0.65 0.11 -0.00 -0.04 2.34 1.76 3ixhB1 GLU 219 HG3 -2.31 -0.00 -0.11 -0.04 2.34 -0.13 3ixhB1 ALA 220 H -0.07 0.12 -0.31 -0.55 8.40 7.59 3ixhB1 ALA 220 HA 0.01 0.17 0.56 -0.75 4.34 4.33 3ixhB1 ALA 220 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 3ixhB1 GLY 221 H 0.01 0.49 0.01 -0.55 8.43 8.39 3ixhB1 GLY 221 HA2 0.05 0.22 0.46 -0.51 4.01 4.23 3ixhB1 GLY 221 HA3 0.04 -0.07 0.17 -0.51 4.01 3.65 3ixhB1 GLY 222 H 0.04 0.29 0.11 -0.55 8.43 8.33 3ixhB1 GLY 222 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 3ixhB1 GLY 222 HA3 0.02 -0.09 0.29 -0.51 4.01 3.72 3ixhB1 VAL 223 H -0.01 0.06 -0.25 -0.55 8.24 7.49 3ixhB1 VAL 223 HA -0.10 0.25 0.72 -0.75 4.13 4.25 3ixhB1 VAL 223 HB -0.14 -0.07 -0.04 -0.04 2.12 1.83 3ixhB1 VAL 223 HG13 -0.63 -0.00 -0.29 -0.04 0.97 0.01 3ixhB1 VAL 223 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.69 3ixhB1 LYS 224 H -0.19 0.84 0.40 -0.55 8.42 8.91 3ixhB1 LYS 224 HA -0.19 0.26 1.00 -0.75 4.32 4.64 3ixhB1 LYS 224 HB2 -0.22 -0.05 0.02 -0.04 1.87 1.58 3ixhB1 LYS 224 HB3 -0.37 -0.01 -0.15 -0.04 1.79 1.22 3ixhB1 LYS 224 HG2 -0.65 -0.02 -0.17 -0.04 1.46 0.57 3ixhB1 LYS 224 HG3 -0.28 -0.05 -0.19 -0.04 1.46 0.90 3ixhB1 LYS 224 HD2 -0.13 0.10 -0.11 -0.04 1.69 1.50 3ixhB1 LYS 224 HD3 -0.21 -0.12 -0.20 -0.04 1.68 1.12 3ixhB1 LYS 224 HE2 -0.12 -0.08 -0.06 -0.04 2.99 2.69 3ixhB1 LYS 224 HE3 -0.10 -0.11 -0.15 -0.04 2.99 2.59 3ixhB1 SER 225 H -0.07 0.58 0.30 -0.55 8.46 8.73 3ixhB1 SER 225 HA -0.17 0.28 0.90 -0.75 4.49 4.74 3ixhB1 SER 225 HB2 -0.35 0.02 -0.31 -0.04 3.95 3.26 3ixhB1 SER 225 HB3 -0.09 0.00 -0.19 -0.04 3.93 3.61 3ixhB1 THR 226 H -0.03 0.10 0.12 -0.55 8.28 7.92 3ixhB1 THR 226 HA 0.17 0.52 0.78 -0.75 4.39 5.10 3ixhB1 THR 226 HB 0.03 0.15 0.06 -0.04 4.32 4.53 3ixhB1 THR 226 HG23 0.01 0.09 -0.17 -0.04 1.22 1.12 3ixhB1 ILE 227 H 0.17 0.31 0.11 -0.55 8.25 8.29 3ixhB1 ILE 227 HA 0.14 0.08 0.31 -0.75 4.18 3.96 3ixhB1 ILE 227 HB 0.17 0.07 0.05 -0.04 1.89 2.14 3ixhB1 ILE 227 HG12 0.30 0.04 -0.28 -0.04 1.49 1.51 3ixhB1 ILE 227 HG13 0.35 -0.03 -0.17 -0.04 1.21 1.32 3ixhB1 ILE 227 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 3ixhB1 ILE 227 HD13 0.13 0.00 -0.21 -0.04 0.88 0.76 3ixhB1 GLU 228 H 0.01 0.20 -0.20 -0.55 8.60 8.05 3ixhB1 GLU 228 HA 0.19 0.12 0.50 -0.75 4.29 4.35 3ixhB1 GLU 228 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 3ixhB1 GLU 228 HB3 -0.03 0.07 -0.07 -0.04 1.99 1.92 3ixhB1 GLU 228 HG2 -0.66 0.00 -0.00 -0.04 2.34 1.64 3ixhB1 GLU 228 HG3 -0.28 0.07 0.10 -0.04 2.34 2.18 3ixhB1 ASP 229 H 0.03 0.08 -0.11 -0.55 8.40 7.86 3ixhB1 ASP 229 HA 0.06 0.17 0.49 -0.75 4.63 4.59 3ixhB1 ASP 229 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.63 3ixhB1 ASP 229 HB3 -0.09 0.07 -0.10 -0.04 2.70 2.54 3ixhB1 MET 230 H 0.11 0.46 -0.33 -0.55 8.47 8.17 3ixhB1 MET 230 HA 0.30 0.05 0.33 -0.75 4.52 4.45 3ixhB1 MET 230 HB2 0.15 0.07 -0.03 -0.04 2.15 2.31 3ixhB1 MET 230 HB3 0.21 -0.01 -0.11 -0.04 2.03 2.08 3ixhB1 MET 230 HG2 0.08 0.09 -0.20 -0.04 2.63 2.55 3ixhB1 MET 230 HG3 0.11 0.00 -0.22 -0.04 2.56 2.41 3ixhB1 MET 230 HE3 0.27 0.01 -0.16 -0.04 2.10 2.19 3ixhB1 ALA 231 H 0.19 0.45 -0.23 -0.55 8.40 8.26 3ixhB1 ALA 231 HA 0.09 -0.00 0.37 -0.75 4.34 4.04 3ixhB1 ALA 231 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 3ixhB1 ARG 232 H 0.13 0.46 -0.28 -0.55 8.46 8.22 3ixhB1 ARG 232 HA 0.04 0.03 0.43 -0.75 4.34 4.09 3ixhB1 ARG 232 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 3ixhB1 ARG 232 HB3 0.12 0.06 0.10 -0.04 1.80 2.03 3ixhB1 ARG 232 HG2 0.11 0.04 -0.19 -0.04 1.67 1.58 3ixhB1 ARG 232 HG3 0.04 -0.06 0.02 -0.04 1.67 1.63 3ixhB1 ARG 232 HD2 0.05 -0.10 -0.02 -0.04 3.22 3.12 3ixhB1 ARG 232 HD3 0.06 0.48 0.05 -0.04 3.22 3.76 3ixhB1 TRP 233 H 0.32 0.56 -0.16 -0.55 7.97 8.14 3ixhB1 TRP 233 HA 0.02 0.05 0.47 -0.75 4.62 4.40 3ixhB1 TRP 233 HB2 0.16 0.01 -0.00 -0.04 3.23 3.35 3ixhB1 TRP 233 HB3 0.09 0.07 0.08 -0.04 3.23 3.43 3ixhB1 TRP 233 HD1 0.07 -0.01 -0.19 -0.04 7.22 7.05 3ixhB1 TRP 233 HE1 -0.37 -0.01 -0.18 -0.04 10.20 9.60 3ixhB1 TRP 233 HE3 0.11 0.04 -0.08 -0.04 7.59 7.61 3ixhB1 TRP 233 HZ2 -0.44 -0.01 -0.53 -0.04 7.44 6.42 3ixhB1 TRP 233 HZ3 0.10 0.03 -0.12 -0.04 7.13 7.11 3ixhB1 TRP 233 HH2 -0.03 0.02 -0.11 -0.04 7.19 7.03 3ixhB1 VAL 234 H 0.09 0.64 -0.21 -0.55 8.24 8.21 3ixhB1 VAL 234 HA -0.54 0.03 0.42 -0.75 4.13 3.29 3ixhB1 VAL 234 HB -0.08 0.14 0.03 -0.04 2.12 2.16 3ixhB1 VAL 234 HG13 -0.31 -0.03 -0.21 -0.04 0.97 0.38 3ixhB1 VAL 234 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 3ixhB1 GLN 235 H -0.11 0.45 -0.24 -0.55 8.47 8.03 3ixhB1 GLN 235 HA -0.21 -0.03 0.16 -0.75 4.36 3.52 3ixhB1 GLN 235 HB2 -0.07 0.16 0.12 -0.04 2.15 2.32 3ixhB1 GLN 235 HB3 -0.10 -0.01 -0.02 -0.04 2.02 1.85 3ixhB1 GLN 235 HG2 -0.10 -0.04 -0.09 -0.04 2.40 2.14 3ixhB1 GLN 235 HG3 -0.06 0.23 -0.04 -0.04 2.39 2.48 3ixhB1 GLN 235 HE21 -0.05 -0.07 0.05 -0.04 6.97 6.86 3ixhB1 GLN 235 HE22 -0.08 0.32 0.06 -0.04 7.69 7.95 3ixhB1 SER 236 H -0.19 0.44 -0.38 -0.55 8.46 7.78 3ixhB1 SER 236 HA -0.16 0.06 0.21 -0.75 4.49 3.86 3ixhB1 SER 236 HB2 -0.24 0.04 -0.07 -0.04 3.95 3.64 3ixhB1 SER 236 HB3 -0.08 -0.06 -0.03 -0.04 3.93 3.71 3ixhB1 ASN 237 H -0.62 0.36 -0.40 -0.55 8.53 7.32 3ixhB1 ASN 237 HA -0.47 0.08 0.58 -0.75 4.76 4.20 3ixhB1 ASN 237 HB2 -1.19 0.07 0.03 -0.04 2.88 1.74 3ixhB1 ASN 237 HB3 -1.12 -0.04 -0.08 -0.04 2.79 1.51 3ixhB1 ASN 237 HD21 -2.91 -0.12 -0.14 -0.04 7.03 3.83 3ixhB1 ASN 237 HD22 -1.62 0.56 -0.04 -0.04 7.74 6.60 3ixhB1 LEU 238 H -0.65 0.53 -0.19 -0.55 8.37 7.52 3ixhB1 LEU 238 HA -0.36 -0.00 0.52 -0.75 4.35 3.75 3ixhB1 LEU 238 HB2 -0.31 0.17 0.05 -0.04 1.64 1.50 3ixhB1 LEU 238 HB3 -0.22 -0.06 -0.13 -0.04 1.64 1.19 3ixhB1 LEU 238 HG -0.63 0.07 -0.17 -0.04 1.64 0.87 3ixhB1 LEU 238 HD13 -0.19 -0.04 -0.37 -0.04 0.93 0.29 3ixhB1 LEU 238 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.55 3ixhB1 LYS 239 H -0.24 0.47 -0.26 -0.55 8.42 7.84 3ixhB1 LYS 239 HA -0.12 0.17 0.82 -0.75 4.32 4.43 3ixhB1 LYS 239 HB2 -0.13 0.10 0.06 -0.04 1.87 1.86 3ixhB1 LYS 239 HB3 -0.10 -0.16 0.14 -0.04 1.79 1.63 3ixhB1 LYS 239 HG2 -0.09 -0.03 0.01 -0.04 1.46 1.31 3ixhB1 LYS 239 HG3 -0.11 0.06 -0.17 -0.04 1.46 1.20 3ixhB1 LYS 239 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.56 3ixhB1 LYS 239 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.49 3ixhB1 LYS 239 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.85 3ixhB1 LYS 239 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.83 3ixhB1 PRO 240 HA -0.10 0.22 0.35 -0.51 4.44 4.39 3ixhB1 PRO 240 HB2 -0.06 -0.04 -0.01 -0.04 2.28 2.13 3ixhB1 PRO 240 HB3 -0.07 0.05 0.11 -0.04 2.02 2.07 3ixhB1 PRO 240 HG2 -0.09 -0.01 -0.05 -0.04 2.03 1.84 3ixhB1 PRO 240 HG3 -0.15 0.15 -0.08 -0.04 2.03 1.91 3ixhB1 PRO 240 HD2 -0.10 0.01 0.05 -0.04 3.68 3.61 3ixhB1 PRO 240 HD3 -0.15 0.31 -0.57 -0.04 3.65 3.19 3ixhB1 LEU 241 H -0.06 0.09 -0.30 -0.55 8.37 7.55 3ixhB1 LEU 241 HA -0.04 0.16 0.47 -0.75 4.35 4.19 3ixhB1 LEU 241 HB2 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3ixhB1 LEU 241 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 3ixhB1 LEU 241 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 3ixhB1 LEU 241 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 3ixhB1 LEU 241 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3ixhB1 ASP 242 H -0.06 0.23 -0.20 -0.55 8.40 7.82 3ixhB1 ASP 242 HA -0.04 0.02 0.45 -0.75 4.63 4.31 3ixhB1 ASP 242 HB2 -0.06 0.22 0.04 -0.04 2.71 2.86 3ixhB1 ASP 242 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.66 3ixhB1 ILE 243 H -0.04 0.20 -0.97 -0.55 8.25 6.89 3ixhB1 ILE 243 HA -0.01 0.06 0.73 -0.75 4.18 4.20 3ixhB1 ILE 243 HB -0.02 0.31 0.13 -0.04 1.89 2.26 3ixhB1 ILE 243 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 3ixhB1 ILE 243 HG13 -0.04 -0.05 -0.25 -0.04 1.21 0.83 3ixhB1 ILE 243 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.71 3ixhB1 ILE 243 HD13 -0.06 -0.02 0.01 -0.04 0.88 0.77 3ixhB1 ASN 244 H -0.00 0.13 0.15 -0.55 8.53 8.25 3ixhB1 ASN 244 HA -0.01 0.18 0.36 -0.75 4.76 4.53 3ixhB1 ASN 244 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 3ixhB1 ASN 244 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 3ixhB1 ASN 244 HD21 -0.01 0.00 0.01 -0.04 7.03 7.00 3ixhB1 ASN 244 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 3ixhB1 GLU 245 H 0.00 0.10 -0.04 -0.55 8.60 8.12 3ixhB1 GLU 245 HA -0.00 0.10 0.73 -0.75 4.29 4.37 3ixhB1 GLU 245 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3ixhB1 GLU 245 HB3 0.00 -0.07 0.04 -0.04 1.99 1.93 3ixhB1 GLU 245 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 3ixhB1 GLU 245 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3ixhB1 LYS 246 H -0.00 0.17 0.19 -0.55 8.42 8.23 3ixhB1 LYS 246 HA -0.00 0.17 0.07 -0.75 4.32 3.81 3ixhB1 LYS 246 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 3ixhB1 LYS 246 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 3ixhB1 LYS 246 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 3ixhB1 LYS 246 HG3 -0.00 0.07 0.12 -0.04 1.46 1.61 3ixhB1 LYS 246 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 3ixhB1 LYS 246 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 3ixhB1 LYS 246 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 3ixhB1 LYS 246 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 3ixhB1 THR 247 H 0.00 0.09 -0.02 -0.55 8.28 7.81 3ixhB1 THR 247 HA 0.01 0.12 0.36 -0.75 4.39 4.13 3ixhB1 THR 247 HB 0.01 0.13 -0.01 -0.04 4.32 4.41 3ixhB1 THR 247 HG23 0.00 0.03 -0.08 -0.04 1.22 1.14 3ixhB1 LEU 248 H 0.01 0.06 -0.21 -0.55 8.37 7.69 3ixhB1 LEU 248 HA 0.04 0.07 0.53 -0.75 4.35 4.24 3ixhB1 LEU 248 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 3ixhB1 LEU 248 HB3 0.03 0.08 0.05 -0.04 1.64 1.75 3ixhB1 LEU 248 HG 0.07 0.01 -0.17 -0.04 1.64 1.51 3ixhB1 LEU 248 HD13 0.11 0.03 0.03 -0.04 0.93 1.06 3ixhB1 LEU 248 HD23 0.08 0.03 -0.04 -0.04 0.89 0.91 3ixhB1 GLN 249 H 0.01 0.46 -0.24 -0.55 8.47 8.16 3ixhB1 GLN 249 HA -0.01 0.08 0.39 -0.75 4.36 4.07 3ixhB1 GLN 249 HB2 -0.01 0.07 -0.01 -0.04 2.15 2.16 3ixhB1 GLN 249 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 3ixhB1 GLN 249 HG2 -0.02 -0.12 -0.33 -0.04 2.40 1.90 3ixhB1 GLN 249 HG3 -0.03 0.37 -0.11 -0.04 2.39 2.58 3ixhB1 GLN 249 HE21 -0.02 -0.10 0.04 -0.04 6.97 6.85 3ixhB1 GLN 249 HE22 -0.02 0.43 0.09 -0.04 7.69 8.15 3ixhB1 GLN 250 H 0.01 0.52 -0.05 -0.55 8.47 8.40 3ixhB1 GLN 250 HA 0.01 0.01 0.47 -0.75 4.36 4.09 3ixhB1 GLN 250 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 3ixhB1 GLN 250 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 3ixhB1 GLN 250 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 3ixhB1 GLN 250 HG3 0.00 0.06 0.06 -0.04 2.39 2.48 3ixhB1 GLN 250 HE21 0.00 -0.05 -0.13 -0.04 6.97 6.75 3ixhB1 GLN 250 HE22 0.00 0.09 -0.13 -0.04 7.69 7.61 3ixhB1 GLY 251 H 0.04 0.65 -0.25 -0.55 8.43 8.32 3ixhB1 GLY 251 HA2 0.08 -0.06 0.06 -0.51 4.01 3.57 3ixhB1 GLY 251 HA3 0.07 0.08 0.16 -0.51 4.01 3.82 3ixhB1 ILE 252 H 0.04 0.63 -0.17 -0.55 8.25 8.21 3ixhB1 ILE 252 HA 0.09 -0.03 0.37 -0.75 4.18 3.86 3ixhB1 ILE 252 HB -0.03 0.15 0.15 -0.04 1.89 2.12 3ixhB1 ILE 252 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 3ixhB1 ILE 252 HG13 0.06 -0.09 0.00 -0.04 1.21 1.14 3ixhB1 ILE 252 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.69 3ixhB1 ILE 252 HD13 -0.01 0.05 -0.12 -0.04 0.88 0.76 3ixhB1 GLN 253 H 0.01 0.40 -0.23 -0.55 8.47 8.11 3ixhB1 GLN 253 HA -0.02 0.04 0.35 -0.75 4.36 3.98 3ixhB1 GLN 253 HB2 0.00 0.13 0.19 -0.04 2.15 2.44 3ixhB1 GLN 253 HB3 -0.02 -0.11 0.02 -0.04 2.02 1.88 3ixhB1 GLN 253 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 3ixhB1 GLN 253 HG3 -0.03 0.20 0.07 -0.04 2.39 2.59 3ixhB1 GLN 253 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3ixhB1 GLN 253 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.50 3ixhB1 LEU 254 H 0.06 0.63 -0.08 -0.55 8.37 8.43 3ixhB1 LEU 254 HA 0.07 -0.01 0.45 -0.75 4.35 4.10 3ixhB1 LEU 254 HB2 0.12 0.13 0.11 -0.04 1.64 1.95 3ixhB1 LEU 254 HB3 0.17 -0.08 0.03 -0.04 1.64 1.71 3ixhB1 LEU 254 HG 0.05 0.22 0.05 -0.04 1.64 1.92 3ixhB1 LEU 254 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 3ixhB1 LEU 254 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 3ixhB1 ALA 255 H 0.16 0.44 -0.28 -0.55 8.40 8.17 3ixhB1 ALA 255 HA 0.25 -0.04 0.62 -0.75 4.34 4.41 3ixhB1 ALA 255 HB3 0.31 0.07 0.06 -0.04 1.41 1.82 3ixhB1 GLN 256 H 0.12 0.33 -0.35 -0.55 8.47 8.01 3ixhB1 GLN 256 HA 0.16 0.14 0.86 -0.75 4.36 4.76 3ixhB1 GLN 256 HB2 -0.02 0.07 0.10 -0.04 2.15 2.25 3ixhB1 GLN 256 HB3 -0.04 -0.10 0.12 -0.04 2.02 1.96 3ixhB1 GLN 256 HG2 -0.19 -0.06 -0.06 -0.04 2.40 2.05 3ixhB1 GLN 256 HG3 -0.06 0.01 -0.13 -0.04 2.39 2.17 3ixhB1 GLN 256 HE21 -0.20 0.45 0.04 -0.04 6.97 7.22 3ixhB1 GLN 256 HE22 -0.25 -0.04 -0.03 -0.04 7.69 7.32 3ixhB1 SER 257 H 0.06 0.21 -0.33 -0.55 8.46 7.86 3ixhB1 SER 257 HA -0.16 0.12 0.48 -0.75 4.49 4.18 3ixhB1 SER 257 HB2 -0.42 0.13 0.05 -0.04 3.95 3.65 3ixhB1 SER 257 HB3 -0.68 -0.05 -0.16 -0.04 3.93 3.00 3ixhB1 ARG 258 H -0.28 0.55 0.12 -0.55 8.46 8.30 3ixhB1 ARG 258 HA 0.05 0.18 0.63 -0.75 4.34 4.45 3ixhB1 ARG 258 HB2 -0.17 -0.11 0.20 -0.04 1.90 1.78 3ixhB1 ARG 258 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 3ixhB1 ARG 258 HG2 -0.10 -0.00 -0.19 -0.04 1.67 1.35 3ixhB1 ARG 258 HG3 -0.15 0.14 -0.19 -0.04 1.67 1.43 3ixhB1 ARG 258 HD2 -0.34 0.01 -0.05 -0.04 3.22 2.79 3ixhB1 ARG 258 HD3 -1.01 -0.04 -0.07 -0.04 3.22 2.06 3ixhB1 TYR 259 H 0.26 0.55 0.23 -0.55 8.29 8.78 3ixhB1 TYR 259 HA -0.24 0.13 0.65 -0.75 4.56 4.34 3ixhB1 TYR 259 HB2 -0.05 0.15 0.07 -0.04 3.06 3.20 3ixhB1 TYR 259 HB3 -0.55 -0.10 0.02 -0.04 2.98 2.31 3ixhB1 TYR 259 HD2 -0.06 0.14 0.00 -0.04 7.15 7.19 3ixhB1 TYR 259 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 3ixhB1 TRP 260 H 0.32 0.20 0.22 -0.55 7.97 8.17 3ixhB1 TRP 260 HA 0.11 0.26 0.84 -0.75 4.62 5.08 3ixhB1 TRP 260 HB2 0.12 -0.07 0.00 -0.04 3.23 3.23 3ixhB1 TRP 260 HB3 0.07 0.03 -0.10 -0.04 3.23 3.20 3ixhB1 TRP 260 HD1 0.09 0.07 -0.11 -0.04 7.22 7.23 3ixhB1 TRP 260 HE1 0.01 -0.04 -0.18 -0.04 10.20 9.95 3ixhB1 TRP 260 HE3 0.06 0.04 -0.49 -0.04 7.59 7.16 3ixhB1 TRP 260 HZ2 0.22 -0.10 -0.12 -0.04 7.44 7.39 3ixhB1 TRP 260 HZ3 0.07 0.08 -0.10 -0.04 7.13 7.13 3ixhB1 TRP 260 HH2 0.17 0.03 0.02 -0.04 7.19 7.37 3ixhB1 GLN 261 H 0.27 0.59 0.26 -0.55 8.47 9.04 3ixhB1 GLN 261 HA -0.08 0.35 0.98 -0.75 4.36 4.86 3ixhB1 GLN 261 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.08 3ixhB1 GLN 261 HB3 0.05 -0.07 0.10 -0.04 2.02 2.06 3ixhB1 GLN 261 HG2 -0.12 -0.06 -0.27 -0.04 2.40 1.91 3ixhB1 GLN 261 HG3 -0.51 0.11 -0.15 -0.04 2.39 1.80 3ixhB1 GLN 261 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.80 3ixhB1 GLN 261 HE22 -0.16 0.32 0.07 -0.04 7.69 7.89 3ixhB1 THR 262 H -0.07 0.71 0.16 -0.55 8.28 8.53 3ixhB1 THR 262 HA -0.03 0.12 0.60 -0.75 4.39 4.33 3ixhB1 THR 262 HB -0.01 0.07 -0.04 -0.04 4.32 4.29 3ixhB1 THR 262 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 3ixhB1 GLY 263 H -0.05 0.16 0.11 -0.55 8.43 8.10 3ixhB1 GLY 263 HA2 -0.05 0.03 0.35 -0.51 4.01 3.82 3ixhB1 GLY 263 HA3 -0.05 0.01 0.63 -0.51 4.01 4.09 3ixhB1 ASP 264 H -0.07 0.09 0.19 -0.55 8.40 8.07 3ixhB1 ASP 264 HA -0.14 0.22 0.83 -0.75 4.63 4.80 3ixhB1 ASP 264 HB2 -0.03 0.01 0.23 -0.04 2.71 2.88 3ixhB1 ASP 264 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 3ixhB1 MET 265 H -0.11 0.48 -0.02 -0.55 8.47 8.27 3ixhB1 MET 265 HA 0.05 0.23 0.95 -0.75 4.52 4.99 3ixhB1 MET 265 HB2 0.05 -0.12 0.05 -0.04 2.15 2.09 3ixhB1 MET 265 HB3 0.02 0.14 0.15 -0.04 2.03 2.30 3ixhB1 MET 265 HG2 0.18 0.14 -0.04 -0.04 2.63 2.87 3ixhB1 MET 265 HG3 0.21 -0.06 -0.03 -0.04 2.56 2.64 3ixhB1 MET 265 HE3 0.22 0.01 -0.38 -0.04 2.10 1.91 3ixhB1 TYR 266 H 0.28 0.83 0.45 -0.55 8.29 9.30 3ixhB1 TYR 266 HA 0.17 0.33 1.10 -0.75 4.56 5.41 3ixhB1 TYR 266 HB2 0.12 -0.05 0.08 -0.04 3.06 3.17 3ixhB1 TYR 266 HB3 0.11 -0.02 0.05 -0.04 2.98 3.08 3ixhB1 TYR 266 HD2 0.08 0.09 -0.14 -0.04 7.15 7.14 3ixhB1 TYR 266 HE2 0.04 -0.07 -0.07 -0.04 6.85 6.71 3ixhB1 GLN 267 H 0.36 0.31 0.24 -0.55 8.47 8.84 3ixhB1 GLN 267 HA 0.30 0.13 1.01 -0.75 4.36 5.04 3ixhB1 GLN 267 HB2 0.28 -0.04 0.03 -0.04 2.15 2.38 3ixhB1 GLN 267 HB3 0.48 -0.13 0.17 -0.04 2.02 2.51 3ixhB1 GLN 267 HG2 0.15 -0.02 0.05 -0.04 2.40 2.55 3ixhB1 GLN 267 HG3 0.20 0.38 -0.12 -0.04 2.39 2.80 3ixhB1 GLN 267 HE21 0.31 -0.07 -0.15 -0.04 6.97 7.02 3ixhB1 GLN 267 HE22 0.12 0.31 -0.08 -0.04 7.69 8.00 3ixhB1 GLY 268 H 0.30 0.44 0.25 -0.55 8.43 8.87 3ixhB1 GLY 268 HA2 0.45 0.23 0.83 -0.51 4.01 5.01 3ixhB1 GLY 268 HA3 0.32 0.15 0.39 -0.51 4.01 4.36 3ixhB1 LEU 269 H 0.26 0.47 0.27 -0.55 8.37 8.82 3ixhB1 LEU 269 HA -0.10 0.14 0.80 -0.75 4.35 4.44 3ixhB1 LEU 269 HB2 0.13 -0.05 0.26 -0.04 1.64 1.94 3ixhB1 LEU 269 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 3ixhB1 LEU 269 HG 0.15 0.16 0.03 -0.04 1.64 1.94 3ixhB1 LEU 269 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 3ixhB1 LEU 269 HD23 -0.52 -0.00 -0.16 -0.04 0.89 0.16 3ixhB1 GLY 270 H -0.05 0.28 0.06 -0.55 8.43 8.18 3ixhB1 GLY 270 HA2 0.02 -0.06 0.28 -0.51 4.01 3.75 3ixhB1 GLY 270 HA3 -0.12 0.11 0.47 -0.51 4.01 3.97 3ixhB1 TRP 271 H 0.14 0.41 -0.47 -0.55 7.97 7.50 3ixhB1 TRP 271 HA 0.13 0.06 0.41 -0.75 4.62 4.47 3ixhB1 TRP 271 HB2 0.11 0.16 -0.01 -0.04 3.23 3.44 3ixhB1 TRP 271 HB3 0.07 0.01 -0.03 -0.04 3.23 3.24 3ixhB1 TRP 271 HD1 0.08 0.06 -0.11 -0.04 7.22 7.21 3ixhB1 TRP 271 HE1 -0.11 0.00 -0.07 -0.04 10.20 9.98 3ixhB1 TRP 271 HE3 0.06 0.13 -0.17 -0.04 7.59 7.57 3ixhB1 TRP 271 HZ2 -0.50 0.01 -0.17 -0.04 7.44 6.74 3ixhB1 TRP 271 HZ3 0.09 -0.03 -0.24 -0.04 7.13 6.90 3ixhB1 TRP 271 HH2 0.15 -0.06 -0.18 -0.04 7.19 7.06 3ixhB1 GLU 272 H 0.48 0.42 0.40 -0.55 8.60 9.35 3ixhB1 GLU 272 HA 0.33 0.16 0.94 -0.75 4.29 4.96 3ixhB1 GLU 272 HB2 0.37 -0.05 0.14 -0.04 2.09 2.51 3ixhB1 GLU 272 HB3 0.34 0.02 0.13 -0.04 1.99 2.43 3ixhB1 GLU 272 HG2 0.29 0.04 -0.01 -0.04 2.34 2.62 3ixhB1 GLU 272 HG3 0.27 0.07 -0.26 -0.04 2.34 2.38 3ixhB1 MET 273 H 0.31 0.69 0.40 -0.55 8.47 9.32 3ixhB1 MET 273 HA 0.19 0.35 1.19 -0.75 4.52 5.48 3ixhB1 MET 273 HB2 0.19 -0.03 -0.01 -0.04 2.15 2.26 3ixhB1 MET 273 HB3 0.09 -0.01 -0.04 -0.04 2.03 2.03 3ixhB1 MET 273 HG2 -0.01 0.06 -0.10 -0.04 2.63 2.54 3ixhB1 MET 273 HG3 -0.03 0.00 -0.12 -0.04 2.56 2.37 3ixhB1 MET 273 HE3 0.17 0.06 -0.38 -0.04 2.10 1.91 3ixhB1 LEU 274 H 0.24 0.67 0.38 -0.55 8.37 9.11 3ixhB1 LEU 274 HA 0.33 0.19 0.73 -0.75 4.35 4.85 3ixhB1 LEU 274 HB2 0.16 -0.08 0.08 -0.04 1.64 1.76 3ixhB1 LEU 274 HB3 0.09 0.06 0.09 -0.04 1.64 1.83 3ixhB1 LEU 274 HG 0.14 0.17 0.07 -0.04 1.64 1.98 3ixhB1 LEU 274 HD13 0.11 -0.04 -0.25 -0.04 0.93 0.71 3ixhB1 LEU 274 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 3ixhB1 ASP 275 H 0.25 0.15 0.13 -0.55 8.40 8.39 3ixhB1 ASP 275 HA 0.13 0.19 0.68 -0.75 4.63 4.88 3ixhB1 ASP 275 HB2 0.10 -0.06 0.14 -0.04 2.71 2.84 3ixhB1 ASP 275 HB3 0.07 0.10 -0.02 -0.04 2.70 2.81 3ixhB1 TRP 276 H 0.30 0.52 0.02 -0.55 7.97 8.26 3ixhB1 TRP 276 HA 0.12 -0.03 0.45 -0.75 4.62 4.41 3ixhB1 TRP 276 HB2 0.17 -0.00 -0.33 -0.04 3.23 3.03 3ixhB1 TRP 276 HB3 0.08 -0.06 -0.21 -0.04 3.23 2.99 3ixhB1 TRP 276 HD1 0.06 -0.01 -0.27 -0.04 7.22 6.97 3ixhB1 TRP 276 HE1 0.07 0.01 -0.06 -0.04 10.20 10.18 3ixhB1 TRP 276 HE3 0.46 0.02 -0.07 -0.04 7.59 7.96 3ixhB1 TRP 276 HZ2 0.06 0.05 -0.00 -0.04 7.44 7.51 3ixhB1 TRP 276 HZ3 0.59 -0.02 -0.05 -0.04 7.13 7.62 3ixhB1 TRP 276 HH2 -0.08 0.01 -0.05 -0.04 7.19 7.03 3ixhB1 PRO 277 HA -2.11 -0.02 0.34 -0.51 4.44 2.14 3ixhB1 PRO 277 HB2 -0.53 0.06 -0.05 -0.04 2.28 1.72 3ixhB1 PRO 277 HB3 -0.93 0.03 0.08 -0.04 2.02 1.16 3ixhB1 PRO 277 HG2 -0.25 0.01 0.02 -0.04 2.03 1.77 3ixhB1 PRO 277 HG3 -0.23 0.02 0.05 -0.04 2.03 1.83 3ixhB1 PRO 277 HD2 -0.11 0.14 0.47 -0.04 3.68 4.14 3ixhB1 PRO 277 HD3 -0.19 0.06 0.06 -0.04 3.65 3.53 3ixhB1 VAL 278 H -0.63 0.10 0.13 -0.55 8.24 7.29 3ixhB1 VAL 278 HA -0.22 0.33 0.95 -0.75 4.13 4.44 3ixhB1 VAL 278 HB -0.51 -0.04 -0.40 -0.04 2.12 1.13 3ixhB1 VAL 278 HG13 -0.19 0.04 -0.06 -0.04 0.97 0.72 3ixhB1 VAL 278 HG23 -0.25 -0.01 -0.04 -0.04 0.95 0.61 3ixhB1 ASN 279 H -0.26 0.19 0.11 -0.55 8.53 8.03 3ixhB1 ASN 279 HA -0.38 0.20 0.75 -0.75 4.76 4.58 3ixhB1 ASN 279 HB2 -0.20 0.12 0.13 -0.04 2.88 2.89 3ixhB1 ASN 279 HB3 -0.22 -0.03 0.19 -0.04 2.79 2.69 3ixhB1 ASN 279 HD21 -0.14 0.02 -0.00 -0.04 7.03 6.87 3ixhB1 ASN 279 HD22 -0.14 0.08 0.02 -0.04 7.74 7.67 3ixhB1 PRO 280 HA -0.96 0.09 0.33 -0.51 4.44 3.39 3ixhB1 PRO 280 HB2 -0.84 0.03 -0.06 -0.04 2.28 1.37 3ixhB1 PRO 280 HB3 -2.67 0.10 0.06 -0.04 2.02 -0.53 3ixhB1 PRO 280 HG2 -0.50 -0.06 0.10 -0.04 2.03 1.53 3ixhB1 PRO 280 HG3 -0.74 0.12 0.07 -0.04 2.03 1.45 3ixhB1 PRO 280 HD2 -0.50 0.06 0.29 -0.04 3.68 3.49 3ixhB1 PRO 280 HD3 -1.16 0.35 0.23 -0.04 3.65 3.03 3ixhB1 ASP 281 H -0.36 0.18 -0.19 -0.55 8.40 7.48 3ixhB1 ASP 281 HA -0.20 0.06 0.30 -0.75 4.63 4.04 3ixhB1 ASP 281 HB2 -0.17 0.00 0.01 -0.04 2.71 2.51 3ixhB1 ASP 281 HB3 -0.13 0.04 -0.02 -0.04 2.70 2.55 3ixhB1 SER 282 H -0.25 0.17 -0.41 -0.55 8.46 7.42 3ixhB1 SER 282 HA -0.11 0.05 0.43 -0.75 4.49 4.10 3ixhB1 SER 282 HB2 -0.17 -0.08 0.12 -0.04 3.95 3.78 3ixhB1 SER 282 HB3 -0.20 0.15 0.13 -0.04 3.93 3.97 3ixhB1 ILE 283 H -0.27 0.32 -0.13 -0.55 8.25 7.62 3ixhB1 ILE 283 HA -0.01 0.11 0.30 -0.75 4.18 3.82 3ixhB1 ILE 283 HB -0.00 -0.01 -0.06 -0.04 1.89 1.78 3ixhB1 ILE 283 HG12 -0.50 0.03 0.05 -0.04 1.49 1.03 3ixhB1 ILE 283 HG13 -0.30 0.04 -0.07 -0.04 1.21 0.84 3ixhB1 ILE 283 HG23 -0.33 0.01 -0.09 -0.04 0.93 0.48 3ixhB1 ILE 283 HD13 -0.98 -0.01 -0.10 -0.04 0.88 -0.25 3ixhB1 ILE 284 H -0.18 0.57 -0.12 -0.55 8.25 7.97 3ixhB1 ILE 284 HA -0.05 0.03 0.48 -0.75 4.18 3.88 3ixhB1 ILE 284 HB -0.13 -0.01 0.08 -0.04 1.89 1.78 3ixhB1 ILE 284 HG12 -0.04 -0.04 -0.13 -0.04 1.49 1.25 3ixhB1 ILE 284 HG13 -0.14 0.01 -0.14 -0.04 1.21 0.90 3ixhB1 ILE 284 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 3ixhB1 ILE 284 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 3ixhB1 ASN 285 H -0.09 0.64 -0.00 -0.55 8.53 8.53 3ixhB1 ASN 285 HA -0.05 -0.02 0.44 -0.75 4.76 4.38 3ixhB1 ASN 285 HB2 -0.07 0.15 0.14 -0.04 2.88 3.06 3ixhB1 ASN 285 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 3ixhB1 ASN 285 HD21 -0.08 -0.08 0.01 -0.04 7.03 6.85 3ixhB1 ASN 285 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 3ixhB1 GLY 286 H -0.05 0.61 -0.14 -0.55 8.43 8.31 3ixhB1 GLY 286 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 3ixhB1 GLY 286 HA3 -0.00 0.10 0.30 -0.51 4.01 3.90 3ixhB1 SER 287 H -0.01 0.28 -0.67 -0.55 8.46 7.51 3ixhB1 SER 287 HA -0.02 0.10 0.40 -0.75 4.49 4.23 3ixhB1 SER 287 HB2 -0.02 -0.12 0.05 -0.04 3.95 3.82 3ixhB1 SER 287 HB3 0.05 0.21 0.07 -0.04 3.93 4.21 3ixhB1 ASP 288 H -0.03 0.35 -0.21 -0.55 8.40 7.96 3ixhB1 ASP 288 HA -0.04 -0.06 0.64 -0.75 4.63 4.42 3ixhB1 ASP 288 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 3ixhB1 ASP 288 HB3 -0.03 0.03 0.13 -0.04 2.70 2.79 3ixhB1 ASN 289 H -0.03 0.11 0.23 -0.55 8.53 8.29 3ixhB1 ASN 289 HA -0.06 0.10 0.38 -0.75 4.76 4.43 3ixhB1 ASN 289 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 3ixhB1 ASN 289 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 3ixhB1 ASN 289 HD21 -0.02 0.03 0.04 -0.04 7.03 7.03 3ixhB1 ASN 289 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 3ixhB1 LYS 290 H -0.02 0.05 -0.24 -0.55 8.42 7.65 3ixhB1 LYS 290 HA -0.01 0.13 0.54 -0.75 4.32 4.23 3ixhB1 LYS 290 HB2 -0.00 0.05 0.06 -0.04 1.87 1.93 3ixhB1 LYS 290 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 3ixhB1 LYS 290 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.31 3ixhB1 LYS 290 HG3 -0.02 0.09 -0.21 -0.04 1.46 1.29 3ixhB1 LYS 290 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.60 3ixhB1 LYS 290 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3ixhB1 LYS 290 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3ixhB1 LYS 290 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3ixhB1 ILE 291 H -0.03 0.23 -0.20 -0.55 8.25 7.70 3ixhB1 ILE 291 HA -0.02 0.15 0.84 -0.75 4.18 4.39 3ixhB1 ILE 291 HB -0.03 0.18 0.16 -0.04 1.89 2.16 3ixhB1 ILE 291 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 3ixhB1 ILE 291 HG13 -0.02 -0.15 -0.11 -0.04 1.21 0.89 3ixhB1 ILE 291 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 3ixhB1 ILE 291 HD13 -0.03 0.04 -0.09 -0.04 0.88 0.76 3ixhB1 ALA 292 H -0.05 0.61 0.11 -0.55 8.40 8.52 3ixhB1 ALA 292 HA -0.07 0.08 0.27 -0.75 4.34 3.87 3ixhB1 ALA 292 HB3 -0.14 -0.02 -0.00 -0.04 1.41 1.20 3ixhB1 LEU 293 H -0.05 0.32 -0.31 -0.55 8.37 7.79 3ixhB1 LEU 293 HA -0.02 0.10 0.65 -0.75 4.35 4.33 3ixhB1 LEU 293 HB2 0.00 0.13 0.06 -0.04 1.64 1.79 3ixhB1 LEU 293 HB3 0.04 -0.07 0.17 -0.04 1.64 1.74 3ixhB1 LEU 293 HG -0.07 -0.07 0.05 -0.04 1.64 1.50 3ixhB1 LEU 293 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 3ixhB1 LEU 293 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 3ixhB1 ALA 294 H -0.02 0.49 -0.45 -0.55 8.40 7.87 3ixhB1 ALA 294 HA 0.03 0.00 0.70 -0.75 4.34 4.32 3ixhB1 ALA 294 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 3ixhB1 ALA 295 H 0.04 0.00 0.18 -0.55 8.40 8.07 3ixhB1 ALA 295 HA -0.11 0.38 0.67 -0.75 4.34 4.52 3ixhB1 ALA 295 HB3 -0.22 -0.04 0.03 -0.04 1.41 1.13 3ixhB1 ARG 296 H -0.21 0.42 0.36 -0.55 8.46 8.47 3ixhB1 ARG 296 HA -0.13 0.11 0.75 -0.75 4.34 4.32 3ixhB1 ARG 296 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.81 3ixhB1 ARG 296 HB3 -0.08 0.03 0.05 -0.04 1.80 1.76 3ixhB1 ARG 296 HG2 -0.06 0.18 -0.51 -0.04 1.67 1.24 3ixhB1 ARG 296 HG3 -0.04 -0.01 -0.08 -0.04 1.67 1.49 3ixhB1 ARG 296 HD2 -0.05 -0.10 0.01 -0.04 3.22 3.04 3ixhB1 ARG 296 HD3 -0.06 0.01 0.11 -0.04 3.22 3.23 3ixhB1 PRO 297 HA -0.20 0.23 0.79 -0.51 4.44 4.74 3ixhB1 PRO 297 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.21 3ixhB1 PRO 297 HB3 -0.12 0.02 0.13 -0.04 2.02 2.01 3ixhB1 PRO 297 HG2 -0.06 -0.01 0.12 -0.04 2.03 2.04 3ixhB1 PRO 297 HG3 -0.08 0.01 0.09 -0.04 2.03 2.02 3ixhB1 PRO 297 HD2 -0.09 0.08 0.27 -0.04 3.68 3.90 3ixhB1 PRO 297 HD3 -0.13 0.13 0.14 -0.04 3.65 3.76 3ixhB1 VAL 298 H -0.11 0.50 0.23 -0.55 8.24 8.30 3ixhB1 VAL 298 HA 0.03 0.33 0.98 -0.75 4.13 4.72 3ixhB1 VAL 298 HB 0.23 0.01 -0.22 -0.04 2.12 2.10 3ixhB1 VAL 298 HG13 -0.16 0.00 -0.32 -0.04 0.97 0.45 3ixhB1 VAL 298 HG23 -0.54 0.01 -0.43 -0.04 0.95 -0.06 3ixhB1 LYS 299 H 0.14 0.55 0.30 -0.55 8.42 8.86 3ixhB1 LYS 299 HA 0.16 0.11 0.89 -0.75 4.32 4.73 3ixhB1 LYS 299 HB2 0.11 -0.05 0.09 -0.04 1.87 1.98 3ixhB1 LYS 299 HB3 0.09 0.05 0.06 -0.04 1.79 1.94 3ixhB1 LYS 299 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 3ixhB1 LYS 299 HG3 0.05 0.05 0.02 -0.04 1.46 1.54 3ixhB1 LYS 299 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3ixhB1 LYS 299 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3ixhB1 LYS 299 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 3ixhB1 LYS 299 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 3ixhB1 ALA 300 H 0.23 0.13 0.12 -0.55 8.40 8.33 3ixhB1 ALA 300 HA -0.19 0.16 0.60 -0.75 4.34 4.15 3ixhB1 ALA 300 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3ixhB1 ILE 301 H -0.26 0.52 0.10 -0.55 8.25 8.06 3ixhB1 ILE 301 HA -0.02 0.07 0.72 -0.75 4.18 4.20 3ixhB1 ILE 301 HB -0.09 0.10 -0.05 -0.04 1.89 1.81 3ixhB1 ILE 301 HG12 0.10 -0.01 -0.20 -0.04 1.49 1.35 3ixhB1 ILE 301 HG13 0.09 0.01 -0.42 -0.04 1.21 0.85 3ixhB1 ILE 301 HG23 -0.04 0.04 -0.16 -0.04 0.93 0.73 3ixhB1 ILE 301 HD13 0.26 -0.03 -0.40 -0.04 0.88 0.67 3ixhB1 THR 302 H -0.04 0.20 -0.08 -0.55 8.28 7.82 3ixhB1 THR 302 HA -0.08 0.10 0.62 -0.75 4.39 4.28 3ixhB1 THR 302 HB -0.02 -0.00 0.12 -0.04 4.32 4.38 3ixhB1 THR 302 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3ixhB1 PRO 303 HA -0.08 0.08 0.45 -0.51 4.44 4.38 3ixhB1 PRO 303 HB2 -0.06 0.12 0.03 -0.04 2.28 2.32 3ixhB1 PRO 303 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.95 3ixhB1 PRO 303 HG2 -0.05 0.09 -0.05 -0.04 2.03 1.98 3ixhB1 PRO 303 HG3 -0.03 -0.04 0.04 -0.04 2.03 1.96 3ixhB1 PRO 303 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 3ixhB1 PRO 303 HD3 -0.03 0.07 0.26 -0.04 3.65 3.91 3ixhB1 PRO 304 HA -0.23 0.28 0.48 -0.51 4.44 4.46 3ixhB1 PRO 304 HB2 -0.32 -0.07 -0.06 -0.04 2.28 1.79 3ixhB1 PRO 304 HB3 -0.78 0.02 -0.19 -0.04 2.02 1.04 3ixhB1 PRO 304 HG2 -0.06 -0.06 0.03 -0.04 2.03 1.90 3ixhB1 PRO 304 HG3 -0.13 0.08 0.09 -0.04 2.03 2.03 3ixhB1 PRO 304 HD2 -0.08 0.01 0.17 -0.04 3.68 3.73 3ixhB1 PRO 304 HD3 -0.10 0.09 0.24 -0.04 3.65 3.84 3ixhB1 THR 305 H -0.17 0.27 0.25 -0.55 8.28 8.08 3ixhB1 THR 305 HA -0.11 0.12 0.68 -0.75 4.39 4.32 3ixhB1 THR 305 HB -0.18 -0.08 0.15 -0.04 4.32 4.17 3ixhB1 THR 305 HG23 -0.12 0.07 -0.05 -0.04 1.22 1.08 3ixhB1 PRO 306 HA -0.12 0.05 0.38 -0.51 4.44 4.24 3ixhB1 PRO 306 HB2 -0.06 0.06 -0.09 -0.04 2.28 2.15 3ixhB1 PRO 306 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.96 3ixhB1 PRO 306 HG2 -0.06 -0.01 0.03 -0.04 2.03 1.95 3ixhB1 PRO 306 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 3ixhB1 PRO 306 HD2 -0.08 0.04 0.13 -0.04 3.68 3.73 3ixhB1 PRO 306 HD3 -0.08 0.22 0.25 -0.04 3.65 4.00 3ixhB1 ALA 307 H -0.06 0.09 -0.01 -0.55 8.40 7.87 3ixhB1 ALA 307 HA -0.07 0.25 0.19 -0.75 4.34 3.95 3ixhB1 ALA 307 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 3ixhB1 VAL 308 H -0.09 0.20 0.09 -0.55 8.24 7.89 3ixhB1 VAL 308 HA -0.06 0.07 0.77 -0.75 4.13 4.16 3ixhB1 VAL 308 HB -0.09 0.01 0.02 -0.04 2.12 2.02 3ixhB1 VAL 308 HG13 -0.03 -0.05 -0.24 -0.04 0.97 0.62 3ixhB1 VAL 308 HG23 -0.12 0.05 -0.04 -0.04 0.95 0.79 3ixhB1 ARG 309 H -0.04 0.17 0.12 -0.55 8.46 8.16 3ixhB1 ARG 309 HA -0.05 0.14 0.38 -0.75 4.34 4.06 3ixhB1 ARG 309 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.90 3ixhB1 ARG 309 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 3ixhB1 ARG 309 HG2 -0.05 0.08 0.00 -0.04 1.67 1.67 3ixhB1 ARG 309 HG3 -0.04 -0.00 0.05 -0.04 1.67 1.64 3ixhB1 ARG 309 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.11 3ixhB1 ARG 309 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.13 3ixhB1 ALA 310 H 0.01 0.10 -0.12 -0.55 8.40 7.84 3ixhB1 ALA 310 HA 0.09 0.06 0.67 -0.75 4.34 4.41 3ixhB1 ALA 310 HB3 0.12 0.04 0.17 -0.04 1.41 1.70 3ixhB1 SER 311 H 0.02 0.55 -0.13 -0.55 8.46 8.35 3ixhB1 SER 311 HA 0.17 0.14 0.90 -0.75 4.49 4.95 3ixhB1 SER 311 HB2 -0.07 0.06 -0.00 -0.04 3.95 3.89 3ixhB1 SER 311 HB3 -0.00 0.00 -0.13 -0.04 3.93 3.76 3ixhB1 TRP 312 H 0.40 0.68 0.17 -0.55 7.97 8.68 3ixhB1 TRP 312 HA -0.05 0.14 0.74 -0.75 4.62 4.70 3ixhB1 TRP 312 HB2 0.36 -0.06 0.03 -0.04 3.23 3.51 3ixhB1 TRP 312 HB3 0.06 -0.01 0.15 -0.04 3.23 3.40 3ixhB1 TRP 312 HD1 -0.50 -0.01 -0.25 -0.04 7.22 6.42 3ixhB1 TRP 312 HE1 -0.14 -0.02 -0.16 -0.04 10.20 9.84 3ixhB1 TRP 312 HE3 0.46 0.01 -0.07 -0.04 7.59 7.95 3ixhB1 TRP 312 HZ2 0.46 -0.02 -0.13 -0.04 7.44 7.71 3ixhB1 TRP 312 HZ3 0.31 -0.01 -0.12 -0.04 7.13 7.28 3ixhB1 TRP 312 HH2 0.35 -0.01 -0.30 -0.04 7.19 7.18 3ixhB1 VAL 313 H -0.84 0.64 0.33 -0.55 8.24 7.81 3ixhB1 VAL 313 HA -0.20 0.31 1.09 -0.75 4.13 4.57 3ixhB1 VAL 313 HB -2.48 -0.06 0.13 -0.04 2.12 -0.34 3ixhB1 VAL 313 HG13 -0.69 0.01 -0.08 -0.04 0.97 0.16 3ixhB1 VAL 313 HG23 -0.49 0.03 -0.12 -0.04 0.95 0.33 3ixhB1 HIS 314 H 0.35 0.64 0.42 -0.55 8.41 9.28 3ixhB1 HIS 314 HA -0.05 0.23 1.00 -0.75 4.63 5.06 3ixhB1 HIS 314 HB2 0.08 0.01 0.18 -0.04 3.26 3.49 3ixhB1 HIS 314 HB3 -0.21 -0.06 -0.30 -0.04 3.20 2.59 3ixhB1 HIS 314 HD2 0.29 0.24 0.04 -0.04 6.97 7.50 3ixhB1 HIS 314 HE1 0.28 0.00 -0.10 -0.04 7.75 7.89 3ixhB1 LYS 315 H 0.04 0.51 0.36 -0.55 8.42 8.78 3ixhB1 LYS 315 HA 0.01 0.05 0.46 -0.75 4.32 4.10 3ixhB1 LYS 315 HB2 0.09 0.15 -0.01 -0.04 1.87 2.07 3ixhB1 LYS 315 HB3 0.05 -0.10 -0.01 -0.04 1.79 1.68 3ixhB1 LYS 315 HG2 -0.03 -0.07 -0.10 -0.04 1.46 1.22 3ixhB1 LYS 315 HG3 0.07 0.20 -0.21 -0.04 1.46 1.49 3ixhB1 LYS 315 HD2 0.09 -0.12 0.16 -0.04 1.69 1.78 3ixhB1 LYS 315 HD3 0.10 0.29 0.12 -0.04 1.68 2.16 3ixhB1 LYS 315 HE2 0.34 0.02 0.06 -0.04 2.99 3.37 3ixhB1 LYS 315 HE3 0.17 0.04 0.01 -0.04 2.99 3.17 3ixhB1 THR 316 H 0.07 0.16 0.17 -0.55 8.28 8.14 3ixhB1 THR 316 HA 0.31 0.22 0.97 -0.75 4.39 5.14 3ixhB1 THR 316 HB 0.04 0.02 0.15 -0.04 4.32 4.49 3ixhB1 THR 316 HG23 0.09 0.00 0.07 -0.04 1.22 1.34 3ixhB1 GLY 317 H 0.12 0.64 0.39 -0.55 8.43 9.04 3ixhB1 GLY 317 HA2 0.10 -0.00 0.61 -0.51 4.01 4.21 3ixhB1 GLY 317 HA3 0.11 -0.00 0.49 -0.51 4.01 4.10 3ixhB1 ALA 318 H 0.10 0.06 0.33 -0.55 8.40 8.34 3ixhB1 ALA 318 HA 0.15 0.23 0.65 -0.75 4.34 4.61 3ixhB1 ALA 318 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 3ixhB1 THR 319 H 0.23 0.36 0.17 -0.55 8.28 8.50 3ixhB1 THR 319 HA 0.13 0.21 0.71 -0.75 4.39 4.68 3ixhB1 THR 319 HB 0.19 -0.14 0.18 -0.04 4.32 4.51 3ixhB1 THR 319 HG23 0.09 0.02 -0.06 -0.04 1.22 1.22 3ixhB1 GLY 320 H 0.15 0.11 0.08 -0.55 8.43 8.22 3ixhB1 GLY 320 HA2 0.10 0.11 0.42 -0.51 4.01 4.13 3ixhB1 GLY 320 HA3 0.12 0.02 0.27 -0.51 4.01 3.92 3ixhB1 GLY 321 H 0.29 -0.01 -0.24 -0.55 8.43 7.92 3ixhB1 GLY 321 HA2 0.06 0.27 0.26 -0.51 4.01 4.08 3ixhB1 GLY 321 HA3 0.01 -0.03 0.11 -0.51 4.01 3.59 3ixhB1 PHE 322 H 0.34 0.15 -0.29 -0.55 8.34 7.99 3ixhB1 PHE 322 HA 0.24 0.22 0.88 -0.75 4.62 5.20 3ixhB1 PHE 322 HB2 0.18 -0.22 -0.02 -0.04 3.15 3.04 3ixhB1 PHE 322 HB3 0.24 0.24 0.04 -0.04 3.06 3.54 3ixhB1 PHE 322 HD2 0.35 -0.02 -0.09 -0.04 7.28 7.48 3ixhB1 PHE 322 HE2 0.12 0.06 -0.01 -0.04 7.38 7.51 3ixhB1 PHE 322 HZ 0.15 0.35 -0.34 -0.04 7.32 7.43 3ixhB1 GLY 323 H 0.36 0.45 0.22 -0.55 8.43 8.92 3ixhB1 GLY 323 HA2 0.14 0.18 0.90 -0.51 4.01 4.72 3ixhB1 GLY 323 HA3 0.08 -0.01 0.55 -0.51 4.01 4.12 3ixhB1 SER 324 H 0.13 0.69 0.43 -0.55 8.46 9.16 3ixhB1 SER 324 HA 0.17 0.41 1.22 -0.75 4.49 5.54 3ixhB1 SER 324 HB2 0.14 -0.05 -0.02 -0.04 3.95 3.98 3ixhB1 SER 324 HB3 0.12 0.01 0.16 -0.04 3.93 4.18 3ixhB1 TYR 325 H 0.21 0.48 0.42 -0.55 8.29 8.85 3ixhB1 TYR 325 HA 0.12 0.23 0.85 -0.75 4.56 5.01 3ixhB1 TYR 325 HB2 0.09 0.04 -0.14 -0.04 3.06 3.01 3ixhB1 TYR 325 HB3 0.14 -0.05 -0.00 -0.04 2.98 3.03 3ixhB1 TYR 325 HD2 0.16 0.01 -0.14 -0.04 7.15 7.14 3ixhB1 TYR 325 HE2 0.33 -0.04 -0.17 -0.04 6.85 6.93 3ixhB1 VAL 326 H -0.42 0.52 0.34 -0.55 8.24 8.12 3ixhB1 VAL 326 HA -0.06 0.29 1.02 -0.75 4.13 4.62 3ixhB1 VAL 326 HB 0.29 -0.02 0.11 -0.04 2.12 2.46 3ixhB1 VAL 326 HG13 0.33 0.02 -0.09 -0.04 0.97 1.19 3ixhB1 VAL 326 HG23 0.21 -0.03 -0.17 -0.04 0.95 0.92 3ixhB1 ALA 327 H -0.16 0.51 0.38 -0.55 8.40 8.59 3ixhB1 ALA 327 HA -0.45 0.41 0.87 -0.75 4.34 4.42 3ixhB1 ALA 327 HB3 -0.70 -0.03 -0.01 -0.04 1.41 0.63 3ixhB1 PHE 328 H -0.99 0.61 0.43 -0.55 8.34 7.84 3ixhB1 PHE 328 HA -0.42 0.14 0.85 -0.75 4.62 4.44 3ixhB1 PHE 328 HB2 -0.33 0.02 -0.01 -0.04 3.15 2.79 3ixhB1 PHE 328 HB3 -0.32 -0.05 -0.03 -0.04 3.06 2.61 3ixhB1 PHE 328 HD2 -0.42 -0.06 -0.30 -0.04 7.28 6.46 3ixhB1 PHE 328 HE2 -1.37 0.05 -0.18 -0.04 7.38 5.84 3ixhB1 PHE 328 HZ -1.44 0.03 -0.14 -0.04 7.32 5.74 3ixhB1 ILE 329 H -0.15 0.73 0.32 -0.55 8.25 8.59 3ixhB1 ILE 329 HA -0.24 0.54 1.12 -0.75 4.18 4.85 3ixhB1 ILE 329 HB -0.40 -0.06 0.24 -0.04 1.89 1.63 3ixhB1 ILE 329 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.28 3ixhB1 ILE 329 HG13 -0.40 -0.10 -0.31 -0.04 1.21 0.35 3ixhB1 ILE 329 HG23 -0.64 -0.03 0.00 -0.04 0.93 0.22 3ixhB1 ILE 329 HD13 -0.76 -0.01 -0.08 -0.04 0.88 -0.02 3ixhB1 PRO 330 HA -0.07 -0.01 0.34 -0.51 4.44 4.19 3ixhB1 PRO 330 HB2 -0.06 -0.05 0.22 -0.04 2.28 2.34 3ixhB1 PRO 330 HB3 -0.07 0.24 0.19 -0.04 2.02 2.35 3ixhB1 PRO 330 HG2 -0.05 0.08 0.10 -0.04 2.03 2.12 3ixhB1 PRO 330 HG3 0.13 0.07 0.08 -0.04 2.03 2.27 3ixhB1 PRO 330 HD2 -0.11 0.23 0.40 -0.04 3.68 4.16 3ixhB1 PRO 330 HD3 -0.16 0.17 0.09 -0.04 3.65 3.70 3ixhB1 GLU 331 H -0.09 0.51 0.02 -0.55 8.60 8.49 3ixhB1 GLU 331 HA -0.07 0.07 0.44 -0.75 4.29 3.97 3ixhB1 GLU 331 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.01 3ixhB1 GLU 331 HB3 -0.03 0.03 -0.32 -0.04 1.99 1.63 3ixhB1 GLU 331 HG2 -0.12 -0.01 -0.06 -0.04 2.34 2.11 3ixhB1 GLU 331 HG3 -0.08 0.04 -0.38 -0.04 2.34 1.89 3ixhB1 LYS 332 H -0.20 0.34 -0.25 -0.55 8.42 7.76 3ixhB1 LYS 332 HA -0.13 0.18 0.83 -0.75 4.32 4.45 3ixhB1 LYS 332 HB2 -0.29 0.04 0.08 -0.04 1.87 1.67 3ixhB1 LYS 332 HB3 -0.18 -0.02 0.13 -0.04 1.79 1.68 3ixhB1 LYS 332 HG2 -0.29 -0.09 -0.15 -0.04 1.46 0.89 3ixhB1 LYS 332 HG3 -0.58 -0.01 -0.01 -0.04 1.46 0.81 3ixhB1 LYS 332 HD2 -0.09 -0.04 0.03 -0.04 1.69 1.55 3ixhB1 LYS 332 HD3 -0.07 0.07 -0.06 -0.04 1.68 1.58 3ixhB1 LYS 332 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3ixhB1 LYS 332 HE3 0.13 -0.01 -0.01 -0.04 2.99 3.05 3ixhB1 GLU 333 H -0.13 0.41 -0.17 -0.55 8.60 8.16 3ixhB1 GLU 333 HA -0.13 0.07 0.25 -0.75 4.29 3.73 3ixhB1 GLU 333 HB2 -0.15 0.03 0.19 -0.04 2.09 2.12 3ixhB1 GLU 333 HB3 -0.12 -0.09 0.08 -0.04 1.99 1.82 3ixhB1 GLU 333 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.18 3ixhB1 GLU 333 HG3 -0.11 0.07 -0.32 -0.04 2.34 1.94 3ixhB1 LEU 334 H -0.13 0.24 -0.06 -0.55 8.37 7.88 3ixhB1 LEU 334 HA -0.04 0.41 0.88 -0.75 4.35 4.84 3ixhB1 LEU 334 HB2 -0.10 0.15 -0.34 -0.04 1.64 1.31 3ixhB1 LEU 334 HB3 -0.18 -0.09 0.00 -0.04 1.64 1.33 3ixhB1 LEU 334 HG -0.08 -0.07 -0.20 -0.04 1.64 1.26 3ixhB1 LEU 334 HD13 0.11 0.08 0.05 -0.04 0.93 1.13 3ixhB1 LEU 334 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.64 3ixhB1 GLY 335 H -0.02 0.55 0.39 -0.55 8.43 8.80 3ixhB1 GLY 335 HA2 -0.10 0.16 0.76 -0.51 4.01 4.33 3ixhB1 GLY 335 HA3 -0.05 0.02 0.46 -0.51 4.01 3.93 3ixhB1 ILE 336 H -0.03 0.66 0.45 -0.55 8.25 8.78 3ixhB1 ILE 336 HA 0.06 0.27 0.99 -0.75 4.18 4.75 3ixhB1 ILE 336 HB 0.06 0.01 -0.09 -0.04 1.89 1.84 3ixhB1 ILE 336 HG12 0.14 -0.04 -0.22 -0.04 1.49 1.33 3ixhB1 ILE 336 HG13 0.10 0.20 0.17 -0.04 1.21 1.64 3ixhB1 ILE 336 HG23 0.11 -0.01 -0.03 -0.04 0.93 0.95 3ixhB1 ILE 336 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.84 3ixhB1 VAL 337 H 0.11 0.62 0.41 -0.55 8.24 8.83 3ixhB1 VAL 337 HA 0.11 0.26 1.06 -0.75 4.13 4.80 3ixhB1 VAL 337 HB 0.14 -0.14 0.13 -0.04 2.12 2.20 3ixhB1 VAL 337 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.91 3ixhB1 VAL 337 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.76 3ixhB1 MET 338 H 0.16 0.75 0.35 -0.55 8.47 9.19 3ixhB1 MET 338 HA 0.13 0.23 1.04 -0.75 4.52 5.17 3ixhB1 MET 338 HB2 0.28 -0.04 0.16 -0.04 2.15 2.51 3ixhB1 MET 338 HB3 0.20 0.02 0.01 -0.04 2.03 2.22 3ixhB1 MET 338 HG2 0.14 0.02 -0.04 -0.04 2.63 2.71 3ixhB1 MET 338 HG3 0.19 -0.05 -0.46 -0.04 2.56 2.20 3ixhB1 MET 338 HE3 0.17 -0.02 -0.03 -0.04 2.10 2.18 3ixhB1 LEU 339 H -0.01 0.73 0.33 -0.55 8.37 8.88 3ixhB1 LEU 339 HA -0.01 0.21 1.14 -0.75 4.35 4.94 3ixhB1 LEU 339 HB2 -0.96 -0.09 0.14 -0.04 1.64 0.70 3ixhB1 LEU 339 HB3 -0.96 0.02 -0.04 -0.04 1.64 0.61 3ixhB1 LEU 339 HG -0.07 -0.04 -0.26 -0.04 1.64 1.23 3ixhB1 LEU 339 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.60 3ixhB1 LEU 339 HD23 0.04 0.05 -0.19 -0.04 0.89 0.75 3ixhB1 ALA 340 H 0.23 0.62 0.40 -0.55 8.40 9.10 3ixhB1 ALA 340 HA 0.32 0.31 1.15 -0.75 4.34 5.37 3ixhB1 ALA 340 HB3 0.25 0.01 0.13 -0.04 1.41 1.76 3ixhB1 ASN 341 H 0.35 0.43 0.26 -0.55 8.53 9.02 3ixhB1 ASN 341 HA -0.33 0.08 1.03 -0.75 4.76 4.79 3ixhB1 ASN 341 HB2 -0.33 0.15 0.41 -0.04 2.88 3.07 3ixhB1 ASN 341 HB3 0.11 -0.08 0.09 -0.04 2.79 2.87 3ixhB1 ASN 341 HD21 0.27 0.18 0.10 -0.04 7.03 7.53 3ixhB1 ASN 341 HD22 0.25 0.27 0.23 -0.04 7.74 8.46 3ixhB1 LYS 342 H 0.19 0.14 -0.34 -0.55 8.42 7.85 3ixhB1 LYS 342 HA 0.09 0.21 0.45 -0.75 4.32 4.31 3ixhB1 LYS 342 HB2 0.10 0.08 0.22 -0.04 1.87 2.23 3ixhB1 LYS 342 HB3 0.11 -0.13 0.03 -0.04 1.79 1.76 3ixhB1 LYS 342 HG2 0.15 -0.05 -0.38 -0.04 1.46 1.13 3ixhB1 LYS 342 HG3 0.13 0.02 -0.02 -0.04 1.46 1.54 3ixhB1 LYS 342 HD2 0.08 -0.06 0.10 -0.04 1.69 1.76 3ixhB1 LYS 342 HD3 0.04 0.18 -0.01 -0.04 1.68 1.85 3ixhB1 LYS 342 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 3ixhB1 LYS 342 HE3 0.07 -0.14 0.07 -0.04 2.99 2.95 3ixhB1 ASN 343 H 0.13 0.25 -0.09 -0.55 8.53 8.27 3ixhB1 ASN 343 HA 0.15 0.06 0.40 -0.75 4.76 4.62 3ixhB1 ASN 343 HB2 0.13 0.13 -0.01 -0.04 2.88 3.09 3ixhB1 ASN 343 HB3 0.10 -0.03 0.17 -0.04 2.79 2.99 3ixhB1 ASN 343 HD21 0.05 -0.10 -0.05 -0.04 7.03 6.89 3ixhB1 ASN 343 HD22 0.08 0.03 -0.01 -0.04 7.74 7.80 3ixhB1 TYR 344 H 0.03 0.19 0.17 -0.55 8.29 8.13 3ixhB1 TYR 344 HA 0.03 0.20 0.83 -0.75 4.56 4.87 3ixhB1 TYR 344 HB2 0.02 0.01 0.08 -0.04 3.06 3.12 3ixhB1 TYR 344 HB3 0.03 0.07 -0.15 -0.04 2.98 2.89 3ixhB1 TYR 344 HD2 0.03 0.12 -0.06 -0.04 7.15 7.20 3ixhB1 TYR 344 HE2 0.03 -0.00 -0.14 -0.04 6.85 6.70 3ixhB1 PRO 345 HA -0.04 0.01 0.34 -0.51 4.44 4.23 3ixhB1 PRO 345 HB2 0.03 -0.10 0.07 -0.04 2.28 2.24 3ixhB1 PRO 345 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3ixhB1 PRO 345 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 3ixhB1 PRO 345 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 3ixhB1 PRO 345 HD2 0.19 0.13 0.17 -0.04 3.68 4.13 3ixhB1 PRO 345 HD3 0.12 0.20 0.21 -0.04 3.65 4.14 3ixhB1 ASN 346 H -0.08 0.11 0.21 -0.55 8.53 8.23 3ixhB1 ASN 346 HA -0.18 0.10 0.53 -0.75 4.76 4.45 3ixhB1 ASN 346 HB2 -0.07 -0.01 0.12 -0.04 2.88 2.89 3ixhB1 ASN 346 HB3 -0.08 0.02 -0.02 -0.04 2.79 2.66 3ixhB1 ASN 346 HD21 -0.06 -0.05 0.05 -0.04 7.03 6.92 3ixhB1 ASN 346 HD22 -0.07 0.34 0.16 -0.04 7.74 8.12 3ixhB1 PRO 347 HA -0.05 0.12 0.45 -0.51 4.44 4.44 3ixhB1 PRO 347 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.18 3ixhB1 PRO 347 HB3 -0.03 0.08 -0.00 -0.04 2.02 2.03 3ixhB1 PRO 347 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 3ixhB1 PRO 347 HG3 -0.04 0.10 0.03 -0.04 2.03 2.09 3ixhB1 PRO 347 HD2 -0.03 0.04 -0.05 -0.04 3.68 3.60 3ixhB1 PRO 347 HD3 -0.05 0.07 0.10 -0.04 3.65 3.73 3ixhB1 ALA 348 H 0.00 0.17 -0.40 -0.55 8.40 7.63 3ixhB1 ALA 348 HA 0.05 0.04 0.54 -0.75 4.34 4.21 3ixhB1 ALA 348 HB3 0.16 0.07 0.00 -0.04 1.41 1.60 3ixhB1 ARG 349 H -0.08 0.34 -0.19 -0.55 8.46 7.98 3ixhB1 ARG 349 HA 0.14 0.06 0.37 -0.75 4.34 4.15 3ixhB1 ARG 349 HB2 -0.34 0.01 0.06 -0.04 1.90 1.60 3ixhB1 ARG 349 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 3ixhB1 ARG 349 HG2 -0.62 -0.02 -0.08 -0.04 1.67 0.91 3ixhB1 ARG 349 HG3 -0.31 0.07 0.15 -0.04 1.67 1.55 3ixhB1 ARG 349 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.07 3ixhB1 ARG 349 HD3 -0.13 -0.01 -0.18 -0.04 3.22 2.85 3ixhB1 VAL 350 H -0.21 0.54 -0.01 -0.55 8.24 8.01 3ixhB1 VAL 350 HA -0.23 0.02 0.28 -0.75 4.13 3.45 3ixhB1 VAL 350 HB -0.06 0.02 0.06 -0.04 2.12 2.10 3ixhB1 VAL 350 HG13 0.12 0.01 -0.34 -0.04 0.97 0.72 3ixhB1 VAL 350 HG23 -0.27 0.07 -0.01 -0.04 0.95 0.70 3ixhB1 ASP 351 H 0.01 0.56 -0.20 -0.55 8.40 8.22 3ixhB1 ASP 351 HA 0.12 -0.03 0.39 -0.75 4.63 4.36 3ixhB1 ASP 351 HB2 0.02 0.18 0.14 -0.04 2.71 3.01 3ixhB1 ASP 351 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 3ixhB1 ALA 352 H 0.10 0.46 -0.30 -0.55 8.40 8.10 3ixhB1 ALA 352 HA 0.09 0.02 0.34 -0.75 4.34 4.04 3ixhB1 ALA 352 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 3ixhB1 ALA 353 H 0.22 0.56 -0.16 -0.55 8.40 8.47 3ixhB1 ALA 353 HA 0.26 -0.01 0.30 -0.75 4.34 4.14 3ixhB1 ALA 353 HB3 0.60 0.02 -0.02 -0.04 1.41 1.97 3ixhB1 TRP 354 H 0.47 0.69 -0.14 -0.55 7.97 8.45 3ixhB1 TRP 354 HA 0.34 -0.03 0.39 -0.75 4.62 4.57 3ixhB1 TRP 354 HB2 -0.13 -0.05 0.04 -0.04 3.23 3.05 3ixhB1 TRP 354 HB3 0.02 0.13 0.10 -0.04 3.23 3.44 3ixhB1 TRP 354 HD1 0.00 0.07 -0.18 -0.04 7.22 7.07 3ixhB1 TRP 354 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.08 3ixhB1 TRP 354 HE3 -0.32 0.01 -0.02 -0.04 7.59 7.22 3ixhB1 TRP 354 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.36 3ixhB1 TRP 354 HZ3 -0.19 -0.07 0.02 -0.04 7.13 6.85 3ixhB1 TRP 354 HH2 -0.27 0.03 0.05 -0.04 7.19 6.96 3ixhB1 GLN 355 H 0.21 0.49 -0.29 -0.55 8.47 8.34 3ixhB1 GLN 355 HA -0.13 -0.02 0.36 -0.75 4.36 3.82 3ixhB1 GLN 355 HB2 0.06 0.18 0.17 -0.04 2.15 2.52 3ixhB1 GLN 355 HB3 0.02 -0.04 0.00 -0.04 2.02 1.95 3ixhB1 GLN 355 HG2 0.25 0.03 0.05 -0.04 2.40 2.68 3ixhB1 GLN 355 HG3 0.11 -0.02 -0.03 -0.04 2.39 2.40 3ixhB1 GLN 355 HE21 0.14 -0.03 -0.03 -0.04 6.97 7.01 3ixhB1 GLN 355 HE22 0.32 -0.03 -0.05 -0.04 7.69 7.90 3ixhB1 ILE 356 H 0.05 0.48 -0.17 -0.55 8.25 8.06 3ixhB1 ILE 356 HA -0.04 0.02 0.34 -0.75 4.18 3.74 3ixhB1 ILE 356 HB 0.06 0.09 0.10 -0.04 1.89 2.09 3ixhB1 ILE 356 HG12 -0.03 -0.06 -0.21 -0.04 1.49 1.15 3ixhB1 ILE 356 HG13 0.01 0.06 -0.02 -0.04 1.21 1.23 3ixhB1 ILE 356 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3ixhB1 ILE 356 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3ixhB1 LEU 357 H 0.06 0.58 -0.03 -0.55 8.37 8.43 3ixhB1 LEU 357 HA -0.01 0.05 0.23 -0.75 4.35 3.87 3ixhB1 LEU 357 HB2 0.27 0.02 0.01 -0.04 1.64 1.89 3ixhB1 LEU 357 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 3ixhB1 LEU 357 HG 0.14 0.11 -0.04 -0.04 1.64 1.81 3ixhB1 LEU 357 HD13 -0.14 -0.00 -0.19 -0.04 0.93 0.56 3ixhB1 LEU 357 HD23 0.00 -0.02 -0.26 -0.04 0.89 0.58 3ixhB1 ASN 358 H -0.38 0.50 -0.11 -0.55 8.53 7.99 3ixhB1 ASN 358 HA -0.11 0.00 0.48 -0.75 4.76 4.38 3ixhB1 ASN 358 HB2 -2.15 -0.04 0.13 -0.04 2.88 0.77 3ixhB1 ASN 358 HB3 -0.93 0.13 0.07 -0.04 2.79 2.02 3ixhB1 ASN 358 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.95 3ixhB1 ASN 358 HD22 -0.22 0.03 -0.08 -0.04 7.74 7.43 3ixhB1 ALA 359 H -0.17 0.38 -0.36 -0.55 8.40 7.70 3ixhB1 ALA 359 HA -0.06 0.01 0.48 -0.75 4.34 4.01 3ixhB1 ALA 359 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 3ixhB1 LEU 360 H -0.05 0.29 -0.26 -0.55 8.37 7.80 3ixhB1 LEU 360 HA -0.02 0.05 0.43 -0.75 4.35 4.06 3ixhB1 LEU 360 HB2 0.01 0.06 0.03 -0.04 1.64 1.70 3ixhB1 LEU 360 HB3 0.03 -0.08 0.08 -0.04 1.64 1.62 3ixhB1 LEU 360 HG -0.08 0.15 0.00 -0.04 1.64 1.67 3ixhB1 LEU 360 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.69 3ixhB1 LEU 360 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.41 3ixhB1 GLN 361 H 0.00 0.24 -0.49 -0.55 8.47 7.67 3ixhB1 GLN 361 HA -0.01 0.07 0.19 -0.75 4.36 3.85 3ixhB1 GLN 361 HB2 -0.06 0.03 0.02 -0.04 2.15 2.10 3ixhB1 GLN 361 HB3 0.11 0.14 0.11 -0.04 2.02 2.34 3ixhB1 GLN 361 HG2 0.09 -0.00 0.04 -0.04 2.40 2.49 3ixhB1 GLN 361 HG3 0.05 -0.07 -0.00 -0.04 2.39 2.33 3ixhB1 GLN 361 HE21 0.35 -0.03 0.01 -0.04 6.97 7.25 3ixhB1 GLN 361 HE22 0.57 -0.02 -0.01 -0.04 7.69 8.19