============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 10 1.000 -24.404 50.963 26.054 -99.200 -91.000 PHE 20 1.000 -19.733 36.760 22.236 -99.200 -91.000 TYR 21 0.840 -13.287 38.092 30.992 -99.200 -91.000 HIS 22 0.900 -9.593 36.306 29.604 -99.200 -91.000 HIS 24 0.900 -17.192 31.505 28.949 -99.200 -91.000 HIS 25 0.900 -8.389 30.023 23.858 -99.200 -91.000 TYR 27 0.840 -2.626 28.067 26.783 -99.200 -91.000 HIS 28 0.900 -9.456 31.139 32.173 -99.200 -91.000 HIS 32 0.900 -9.871 27.491 38.025 -99.200 -91.000 TRP 44 1.040 -2.097 32.718 30.916 -99.200 -91.000 TRP6 44 1.020 -2.144 33.396 33.196 -99.200 -91.000 PHE 49 1.000 6.255 41.125 33.285 -99.200 -91.000 TYR 50 0.840 4.089 42.921 24.843 -99.200 -91.000 TYR 51 0.840 -4.188 42.630 28.868 -99.200 -91.000 TRP 75 1.040 -7.647 55.868 33.003 -99.200 -91.000 TRP6 75 1.020 -9.807 54.888 32.807 -99.200 -91.000 HIS 82 0.900 -2.028 47.593 36.266 -99.200 -91.000 TRP 92 1.040 0.484 40.135 36.823 -99.200 -91.000 TRP6 92 1.020 -0.424 38.256 35.692 -99.200 -91.000 HIS 111 0.900 11.105 33.299 27.952 -99.200 -91.000 PHE 118 1.000 2.447 41.075 15.275 -99.200 -91.000 TYR 123 0.840 -6.743 47.696 26.093 -99.200 -91.000 PHE 126 1.000 -10.105 51.855 20.829 -99.200 -91.000 TRP 132 1.040 -11.716 61.939 27.362 -99.200 -91.000 TRP6 132 1.020 -13.032 61.249 29.202 -99.200 -91.000 PHE 144 1.000 -17.609 41.211 30.664 -99.200 -91.000 TRP 148 1.040 -3.617 28.312 38.795 -99.200 -91.000 TRP6 148 1.020 -2.071 29.413 37.373 -99.200 -91.000 HIS 151 0.900 -6.379 22.249 39.545 -99.200 -91.000 TYR 152 0.840 -1.271 23.390 37.103 -99.200 -91.000 TRP 154 1.040 4.571 22.273 38.140 -99.200 -91.000 TRP6 154 1.020 5.049 24.378 37.173 -99.200 -91.000 TYR 160 0.840 -0.957 30.410 43.596 -99.200 -91.000 PHE 161 1.000 0.273 34.639 50.901 -99.200 -91.000 TYR 162 0.840 4.536 40.185 46.723 -99.200 -91.000 PHE 163 1.000 -0.902 36.433 39.979 -99.200 -91.000 HIS 172 0.900 -13.683 56.520 36.025 -99.200 -91.000 TYR 180 0.840 -18.765 58.895 24.486 -99.200 -91.000 PHE 196 1.000 -9.543 47.010 19.872 -99.200 -91.000 TRP 202 1.040 -11.108 33.163 21.567 -99.200 -91.000 TRP6 202 1.020 -12.612 32.382 23.218 -99.200 -91.000 TYR 212 0.840 3.841 28.914 24.914 -99.200 -91.000 TYR 219 0.840 9.046 32.786 11.727 -99.200 -91.000 HIS 220 0.900 5.274 24.626 12.961 -99.200 -91.000 TRP 228 1.040 9.290 35.203 19.468 -99.200 -91.000 TRP6 228 1.020 8.999 32.850 19.796 -99.200 -91.000 HIS 229 0.900 8.497 41.656 16.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmlB1 ILE 3 HA 0.01 -0.10 0.18 -0.75 4.18 3.52 3hmlB1 ILE 3 HB 0.00 0.00 0.06 -0.04 1.89 1.91 3hmlB1 ILE 3 HG12 0.05 0.01 -0.00 -0.04 1.49 1.51 3hmlB1 ILE 3 HG13 0.05 0.05 -0.00 -0.04 1.21 1.27 3hmlB1 ILE 3 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 3hmlB1 ILE 3 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.83 3hmlB1 THR 4 H -0.00 0.03 0.08 -0.55 8.28 7.84 3hmlB1 THR 4 HA -0.01 0.20 0.80 -0.75 4.39 4.63 3hmlB1 THR 4 HB -0.01 -0.00 -0.00 -0.04 4.32 4.27 3hmlB1 THR 4 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 3hmlB1 ASP 5 H -0.01 0.07 0.10 -0.55 8.40 8.01 3hmlB1 ASP 5 HA -0.02 0.13 0.79 -0.75 4.63 4.78 3hmlB1 ASP 5 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.71 3hmlB1 ASP 5 HB3 -0.01 0.11 -0.12 -0.04 2.70 2.65 3hmlB1 THR 6 H -0.04 0.12 0.09 -0.55 8.28 7.90 3hmlB1 THR 6 HA -0.07 -0.08 0.17 -0.75 4.39 3.65 3hmlB1 THR 6 HB -0.05 -0.01 0.12 -0.04 4.32 4.34 3hmlB1 THR 6 HG23 -0.08 0.09 -0.26 -0.04 1.22 0.93 3hmlB1 LEU 7 H -0.05 0.03 0.09 -0.55 8.37 7.90 3hmlB1 LEU 7 HA 0.02 0.04 0.60 -0.75 4.35 4.26 3hmlB1 LEU 7 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 3hmlB1 LEU 7 HB3 0.11 -0.00 -0.09 -0.04 1.64 1.62 3hmlB1 LEU 7 HG 0.07 -0.06 -0.05 -0.04 1.64 1.57 3hmlB1 LEU 7 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 3hmlB1 LEU 7 HD23 0.17 0.02 -0.16 -0.04 0.89 0.88 3hmlB1 SER 8 H 0.03 0.04 0.14 -0.55 8.46 8.13 3hmlB1 SER 8 HA 0.02 0.25 0.63 -0.75 4.49 4.63 3hmlB1 SER 8 HB2 0.04 -0.04 0.09 -0.04 3.95 3.99 3hmlB1 SER 8 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 3hmlB1 PRO 9 HA 0.15 0.15 0.48 -0.51 4.44 4.71 3hmlB1 PRO 9 HB2 0.06 -0.06 0.09 -0.04 2.28 2.33 3hmlB1 PRO 9 HB3 0.08 0.07 0.04 -0.04 2.02 2.17 3hmlB1 PRO 9 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 3hmlB1 PRO 9 HG3 0.05 0.19 0.08 -0.04 2.03 2.30 3hmlB1 PRO 9 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 3hmlB1 PRO 9 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 3hmlB1 GLN 10 H 0.06 0.13 -0.17 -0.55 8.47 7.94 3hmlB1 GLN 10 HA 0.05 0.13 0.49 -0.75 4.36 4.28 3hmlB1 GLN 10 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 3hmlB1 GLN 10 HB3 0.03 0.05 -0.04 -0.04 2.02 2.02 3hmlB1 GLN 10 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.37 3hmlB1 GLN 10 HG3 0.03 0.05 0.00 -0.04 2.39 2.42 3hmlB1 GLN 10 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 3hmlB1 GLN 10 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3hmlB1 ALA 11 H 0.07 0.09 -0.15 -0.55 8.40 7.86 3hmlB1 ALA 11 HA 0.05 0.13 0.73 -0.75 4.34 4.49 3hmlB1 ALA 11 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3hmlB1 PHE 12 H 0.20 0.63 -0.17 -0.55 8.34 8.44 3hmlB1 PHE 12 HA 0.02 0.04 0.50 -0.75 4.62 4.42 3hmlB1 PHE 12 HB2 0.01 0.03 -0.07 -0.04 3.15 3.08 3hmlB1 PHE 12 HB3 0.02 0.15 0.05 -0.04 3.06 3.24 3hmlB1 PHE 12 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.19 3hmlB1 PHE 12 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 3hmlB1 PHE 12 HZ 0.05 0.00 -0.00 -0.04 7.32 7.33 3hmlB1 GLU 13 H 0.06 0.31 -0.19 -0.55 8.60 8.23 3hmlB1 GLU 13 HA -0.16 0.06 0.43 -0.75 4.29 3.87 3hmlB1 GLU 13 HB2 0.02 0.07 0.12 -0.04 2.09 2.25 3hmlB1 GLU 13 HB3 0.01 0.10 0.13 -0.04 1.99 2.19 3hmlB1 GLU 13 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 3hmlB1 GLU 13 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 3hmlB1 GLU 14 H 0.01 0.35 -0.21 -0.55 8.60 8.20 3hmlB1 GLU 14 HA -0.01 0.05 0.49 -0.75 4.29 4.08 3hmlB1 GLU 14 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 3hmlB1 GLU 14 HB3 0.00 -0.00 0.06 -0.04 1.99 2.00 3hmlB1 GLU 14 HG2 0.01 0.15 0.11 -0.04 2.34 2.57 3hmlB1 GLU 14 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3hmlB1 ALA 15 H -0.01 0.36 -0.35 -0.55 8.40 7.85 3hmlB1 ALA 15 HA 0.01 0.04 0.52 -0.75 4.34 4.16 3hmlB1 ALA 15 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 3hmlB1 LEU 16 H -0.18 0.39 -0.27 -0.55 8.37 7.77 3hmlB1 LEU 16 HA -0.06 0.05 0.41 -0.75 4.35 3.99 3hmlB1 LEU 16 HB2 -0.21 0.14 0.21 -0.04 1.64 1.74 3hmlB1 LEU 16 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.50 3hmlB1 LEU 16 HG -0.99 0.11 0.02 -0.04 1.64 0.74 3hmlB1 LEU 16 HD13 -0.59 -0.03 -0.06 -0.04 0.93 0.21 3hmlB1 LEU 16 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 3hmlB1 ARG 17 H -0.01 0.29 -0.22 -0.55 8.46 7.97 3hmlB1 ARG 17 HA 0.25 0.09 0.55 -0.75 4.34 4.47 3hmlB1 ARG 17 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 3hmlB1 ARG 17 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 3hmlB1 ARG 17 HG2 0.15 -0.02 -0.03 -0.04 1.67 1.73 3hmlB1 ARG 17 HG3 0.03 0.22 0.03 -0.04 1.67 1.91 3hmlB1 ARG 17 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 3hmlB1 ARG 17 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 3hmlB1 ALA 18 H -0.03 0.70 -0.04 -0.55 8.40 8.48 3hmlB1 ALA 18 HA -0.12 0.01 0.48 -0.75 4.34 3.96 3hmlB1 ALA 18 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 3hmlB1 LYS 19 H -0.06 0.22 -0.98 -0.55 8.42 7.05 3hmlB1 LYS 19 HA 0.01 0.10 0.61 -0.75 4.32 4.28 3hmlB1 LYS 19 HB2 0.11 0.40 0.10 -0.04 1.87 2.44 3hmlB1 LYS 19 HB3 0.15 -0.07 -0.01 -0.04 1.79 1.83 3hmlB1 LYS 19 HG2 0.09 0.10 -0.03 -0.04 1.46 1.58 3hmlB1 LYS 19 HG3 0.11 -0.02 0.05 -0.04 1.46 1.56 3hmlB1 LYS 19 HD2 0.21 -0.04 0.01 -0.04 1.69 1.83 3hmlB1 LYS 19 HD3 0.38 -0.01 0.02 -0.04 1.68 2.02 3hmlB1 LYS 19 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 3hmlB1 LYS 19 HE3 0.10 0.09 0.03 -0.04 2.99 3.17 3hmlB1 GLY 20 H -0.57 0.58 -0.06 -0.55 8.43 7.84 3hmlB1 GLY 20 HA2 -1.72 -0.01 0.47 -0.51 4.01 2.24 3hmlB1 GLY 20 HA3 -1.36 0.10 0.35 -0.51 4.01 2.60 3hmlB1 ASP 21 H -0.41 0.20 -0.82 -0.55 8.40 6.82 3hmlB1 ASP 21 HA -0.25 0.05 0.44 -0.75 4.63 4.12 3hmlB1 ASP 21 HB2 -0.71 0.26 0.08 -0.04 2.71 2.29 3hmlB1 ASP 21 HB3 -0.66 -0.05 0.00 -0.04 2.70 1.95 3hmlB1 PHE 22 H -0.29 0.57 -0.26 -0.55 8.34 7.81 3hmlB1 PHE 22 HA -0.01 0.20 0.90 -0.75 4.62 4.94 3hmlB1 PHE 22 HB2 -0.03 0.05 0.07 -0.04 3.15 3.20 3hmlB1 PHE 22 HB3 -0.16 -0.06 0.14 -0.04 3.06 2.94 3hmlB1 PHE 22 HD2 -0.14 0.05 0.03 -0.04 7.28 7.18 3hmlB1 PHE 22 HE2 -0.09 -0.02 -0.02 -0.04 7.38 7.21 3hmlB1 PHE 22 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.15 3hmlB1 TYR 23 H 0.24 0.39 -0.37 -0.55 8.29 8.00 3hmlB1 TYR 23 HA 0.24 0.01 0.45 -0.75 4.56 4.51 3hmlB1 TYR 23 HB2 -0.02 0.15 0.23 -0.04 3.06 3.39 3hmlB1 TYR 23 HB3 0.09 -0.03 0.04 -0.04 2.98 3.04 3hmlB1 TYR 23 HD2 0.21 0.04 0.04 -0.04 7.15 7.40 3hmlB1 TYR 23 HE2 0.15 0.05 -0.09 -0.04 6.85 6.92 3hmlB1 HIS 24 H -0.32 0.15 0.17 -0.55 8.41 7.87 3hmlB1 HIS 24 HA 0.23 0.13 0.29 -0.75 4.63 4.52 3hmlB1 HIS 24 HB2 -0.18 -0.02 0.06 -0.04 3.26 3.08 3hmlB1 HIS 24 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 3hmlB1 HIS 24 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.85 3hmlB1 HIS 24 HE1 -0.33 0.08 -0.03 -0.04 7.75 7.43 3hmlB1 ILE 25 H -0.28 0.13 -0.31 -0.55 8.25 7.23 3hmlB1 ILE 25 HA -1.64 0.04 0.41 -0.75 4.18 2.24 3hmlB1 ILE 25 HB -0.38 0.03 -0.02 -0.04 1.89 1.48 3hmlB1 ILE 25 HG12 -0.12 -0.10 -0.13 -0.04 1.49 1.10 3hmlB1 ILE 25 HG13 -1.19 0.07 -0.27 -0.04 1.21 -0.22 3hmlB1 ILE 25 HG23 -0.22 0.01 0.01 -0.04 0.93 0.69 3hmlB1 ILE 25 HD13 -0.15 0.03 -0.06 -0.04 0.88 0.66 3hmlB1 HIS 26 H 0.01 0.36 -0.42 -0.55 8.41 7.82 3hmlB1 HIS 26 HA 0.10 0.11 0.55 -0.75 4.63 4.64 3hmlB1 HIS 26 HB2 0.50 0.09 -0.03 -0.04 3.26 3.78 3hmlB1 HIS 26 HB3 0.25 -0.06 0.08 -0.04 3.20 3.42 3hmlB1 HIS 26 HD2 0.19 0.11 -0.14 -0.04 6.97 7.08 3hmlB1 HIS 26 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.66 3hmlB1 HIS 27 H -0.15 0.44 -0.22 -0.55 8.41 7.93 3hmlB1 HIS 27 HA -0.51 0.13 0.58 -0.75 4.63 4.08 3hmlB1 HIS 27 HB2 -1.25 0.08 0.19 -0.04 3.26 2.24 3hmlB1 HIS 27 HB3 -0.39 -0.13 0.15 -0.04 3.20 2.79 3hmlB1 HIS 27 HD2 -2.49 0.04 0.08 -0.04 6.97 4.56 3hmlB1 HIS 27 HE1 -0.08 0.03 -0.03 -0.04 7.75 7.62 3hmlB1 PRO 28 HA 0.03 0.11 0.46 -0.51 4.44 4.52 3hmlB1 PRO 28 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 3hmlB1 PRO 28 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 3hmlB1 PRO 28 HG2 -0.06 0.04 0.09 -0.04 2.03 2.05 3hmlB1 PRO 28 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 3hmlB1 PRO 28 HD2 -0.84 0.04 0.22 -0.04 3.68 3.06 3hmlB1 PRO 28 HD3 -0.21 0.27 0.29 -0.04 3.65 3.96 3hmlB1 TYR 29 H 0.63 0.14 -0.18 -0.55 8.29 8.33 3hmlB1 TYR 29 HA -0.01 0.09 0.53 -0.75 4.56 4.42 3hmlB1 TYR 29 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 3hmlB1 TYR 29 HB3 -0.20 0.02 0.02 -0.04 2.98 2.77 3hmlB1 TYR 29 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 3hmlB1 TYR 29 HE2 0.13 0.03 -0.13 -0.04 6.85 6.84 3hmlB1 HIS 30 H 0.14 0.16 -0.25 -0.55 8.41 7.92 3hmlB1 HIS 30 HA -0.18 0.03 0.45 -0.75 4.63 4.17 3hmlB1 HIS 30 HB2 -0.21 -0.07 0.07 -0.04 3.26 3.01 3hmlB1 HIS 30 HB3 -0.12 0.28 0.09 -0.04 3.20 3.40 3hmlB1 HIS 30 HD2 -0.44 -0.05 -0.10 -0.04 6.97 6.33 3hmlB1 HIS 30 HE1 -0.11 0.04 0.00 -0.04 7.75 7.64 3hmlB1 ILE 31 H 0.08 0.41 -0.13 -0.55 8.25 8.05 3hmlB1 ILE 31 HA 0.10 0.09 0.50 -0.75 4.18 4.12 3hmlB1 ILE 31 HB 0.04 -0.04 0.10 -0.04 1.89 1.94 3hmlB1 ILE 31 HG12 0.09 -0.04 -0.00 -0.04 1.49 1.50 3hmlB1 ILE 31 HG13 0.09 0.20 -0.05 -0.04 1.21 1.42 3hmlB1 ILE 31 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 3hmlB1 ILE 31 HD13 0.10 -0.03 -0.18 -0.04 0.88 0.73 3hmlB1 ALA 32 H -0.08 0.64 -0.12 -0.55 8.40 8.29 3hmlB1 ALA 32 HA -0.13 0.04 0.44 -0.75 4.34 3.94 3hmlB1 ALA 32 HB3 -0.17 0.00 0.04 -0.04 1.41 1.24 3hmlB1 MET 33 H -0.25 0.29 -0.54 -0.55 8.47 7.43 3hmlB1 MET 33 HA -0.39 0.02 0.72 -0.75 4.52 4.11 3hmlB1 MET 33 HB2 -0.46 0.13 0.17 -0.04 2.15 1.95 3hmlB1 MET 33 HB3 -0.56 -0.00 -0.04 -0.04 2.03 1.38 3hmlB1 MET 33 HG2 -0.58 -0.06 -0.03 -0.04 2.63 1.91 3hmlB1 MET 33 HG3 -0.57 0.06 -0.03 -0.04 2.56 1.97 3hmlB1 MET 33 HE3 -0.56 -0.00 -0.00 -0.04 2.10 1.50 3hmlB1 HIS 34 H -0.10 0.45 -0.04 -0.55 8.41 8.17 3hmlB1 HIS 34 HA -0.08 0.09 0.39 -0.75 4.63 4.28 3hmlB1 HIS 34 HB2 -0.05 -0.00 0.10 -0.04 3.26 3.26 3hmlB1 HIS 34 HB3 0.02 0.05 0.10 -0.04 3.20 3.32 3hmlB1 HIS 34 HD2 0.45 -0.03 -0.00 -0.04 6.97 7.34 3hmlB1 HIS 34 HE1 0.11 -0.02 0.06 -0.04 7.75 7.86 3hmlB1 ASN 35 H -0.23 0.18 -0.43 -0.55 8.53 7.50 3hmlB1 ASN 35 HA -0.47 0.27 0.96 -0.75 4.76 4.76 3hmlB1 ASN 35 HB2 -0.14 -0.04 0.17 -0.04 2.88 2.83 3hmlB1 ASN 35 HB3 -0.10 0.01 0.01 -0.04 2.79 2.66 3hmlB1 ASN 35 HD21 -0.05 -0.08 -0.11 -0.04 7.03 6.74 3hmlB1 ASN 35 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 3hmlB1 GLY 36 H -0.55 0.30 -0.26 -0.55 8.43 7.37 3hmlB1 GLY 36 HA2 -0.73 0.04 0.29 -0.51 4.01 3.11 3hmlB1 GLY 36 HA3 -0.68 0.11 0.46 -0.51 4.01 3.40 3hmlB1 ASN 37 H -0.20 0.19 -0.05 -0.55 8.53 7.93 3hmlB1 ASN 37 HA -0.07 0.21 0.88 -0.75 4.76 5.03 3hmlB1 ASN 37 HB2 -0.12 -0.03 0.09 -0.04 2.88 2.78 3hmlB1 ASN 37 HB3 -0.08 -0.07 0.09 -0.04 2.79 2.69 3hmlB1 ASN 37 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.86 3hmlB1 ASN 37 HD22 -0.06 0.04 0.04 -0.04 7.74 7.72 3hmlB1 ALA 38 H -0.11 0.27 0.02 -0.55 8.40 8.04 3hmlB1 ALA 38 HA -0.18 -0.02 0.49 -0.75 4.34 3.87 3hmlB1 ALA 38 HB3 -0.36 -0.02 -0.07 -0.04 1.41 0.91 3hmlB1 THR 39 H -0.11 0.04 0.17 -0.55 8.28 7.83 3hmlB1 THR 39 HA -0.04 0.25 0.59 -0.75 4.39 4.43 3hmlB1 THR 39 HB -0.08 -0.09 0.22 -0.04 4.32 4.33 3hmlB1 THR 39 HG23 -0.04 0.06 0.10 -0.04 1.22 1.30 3hmlB1 ARG 40 H -0.19 0.20 0.18 -0.55 8.46 8.10 3hmlB1 ARG 40 HA -0.21 0.15 0.51 -0.75 4.34 4.04 3hmlB1 ARG 40 HB2 -0.88 0.08 0.15 -0.04 1.90 1.21 3hmlB1 ARG 40 HB3 -0.37 -0.04 0.18 -0.04 1.80 1.53 3hmlB1 ARG 40 HG2 -0.36 -0.01 -0.08 -0.04 1.67 1.18 3hmlB1 ARG 40 HG3 -0.49 -0.02 -0.01 -0.04 1.67 1.11 3hmlB1 ARG 40 HD2 -0.74 0.12 0.00 -0.04 3.22 2.56 3hmlB1 ARG 40 HD3 -1.99 0.00 0.02 -0.04 3.22 1.21 3hmlB1 GLU 41 H -0.13 0.12 -0.04 -0.55 8.60 8.00 3hmlB1 GLU 41 HA -0.13 0.10 0.34 -0.75 4.29 3.85 3hmlB1 GLU 41 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 3hmlB1 GLU 41 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 3hmlB1 GLU 41 HG2 -0.13 -0.05 0.03 -0.04 2.34 2.16 3hmlB1 GLU 41 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 3hmlB1 GLN 42 H -0.08 0.05 -0.40 -0.55 8.47 7.49 3hmlB1 GLN 42 HA 0.00 0.05 0.40 -0.75 4.36 4.06 3hmlB1 GLN 42 HB2 -0.14 0.03 0.07 -0.04 2.15 2.08 3hmlB1 GLN 42 HB3 -0.24 0.04 -0.08 -0.04 2.02 1.70 3hmlB1 GLN 42 HG2 0.17 -0.03 -0.16 -0.04 2.40 2.34 3hmlB1 GLN 42 HG3 0.09 0.04 -0.07 -0.04 2.39 2.41 3hmlB1 GLN 42 HE21 -0.02 0.05 0.11 -0.04 6.97 7.06 3hmlB1 GLN 42 HE22 0.06 0.45 0.12 -0.04 7.69 8.29 3hmlB1 ILE 43 H -0.07 0.49 -0.14 -0.55 8.25 7.97 3hmlB1 ILE 43 HA -0.01 0.04 0.50 -0.75 4.18 3.96 3hmlB1 ILE 43 HB 0.19 0.08 0.16 -0.04 1.89 2.29 3hmlB1 ILE 43 HG12 -0.37 0.17 -0.06 -0.04 1.49 1.19 3hmlB1 ILE 43 HG13 -0.77 0.04 -0.04 -0.04 1.21 0.40 3hmlB1 ILE 43 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 3hmlB1 ILE 43 HD13 -1.02 -0.01 -0.02 -0.04 0.88 -0.21 3hmlB1 GLN 44 H 0.07 0.60 -0.04 -0.55 8.47 8.55 3hmlB1 GLN 44 HA 0.18 0.02 0.37 -0.75 4.36 4.18 3hmlB1 GLN 44 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 3hmlB1 GLN 44 HB3 0.07 -0.08 -0.06 -0.04 2.02 1.92 3hmlB1 GLN 44 HG2 0.17 0.00 -0.03 -0.04 2.40 2.50 3hmlB1 GLN 44 HG3 0.19 0.02 0.11 -0.04 2.39 2.68 3hmlB1 GLN 44 HE21 -0.05 -0.10 -0.01 -0.04 6.97 6.76 3hmlB1 GLN 44 HE22 0.10 0.67 0.22 -0.04 7.69 8.64 3hmlB1 GLY 45 H -0.18 0.54 -0.20 -0.55 8.43 8.05 3hmlB1 GLY 45 HA2 -0.15 -0.00 0.46 -0.51 4.01 3.81 3hmlB1 GLY 45 HA3 -0.97 0.11 0.29 -0.51 4.01 2.94 3hmlB1 TRP 46 H 0.29 0.54 -0.26 -0.55 7.97 7.99 3hmlB1 TRP 46 HA 0.12 -0.03 0.60 -0.75 4.62 4.55 3hmlB1 TRP 46 HB2 0.33 0.04 0.12 -0.04 3.23 3.67 3hmlB1 TRP 46 HB3 0.17 0.15 0.19 -0.04 3.23 3.69 3hmlB1 TRP 46 HD1 0.07 -0.05 -0.03 -0.04 7.22 7.17 3hmlB1 TRP 46 HE1 0.08 -0.01 -0.05 -0.04 10.20 10.18 3hmlB1 TRP 46 HE3 0.37 0.07 -0.09 -0.04 7.59 7.90 3hmlB1 TRP 46 HZ2 0.30 0.01 -0.06 -0.04 7.44 7.64 3hmlB1 TRP 46 HZ3 0.14 0.02 -0.08 -0.04 7.13 7.17 3hmlB1 TRP 46 HH2 0.39 0.04 -0.07 -0.04 7.19 7.51 3hmlB1 VAL 47 H 0.42 0.68 -0.01 -0.55 8.24 8.79 3hmlB1 VAL 47 HA -0.01 0.01 0.39 -0.75 4.13 3.76 3hmlB1 VAL 47 HB 0.18 0.07 0.09 -0.04 2.12 2.41 3hmlB1 VAL 47 HG13 0.17 -0.02 -0.19 -0.04 0.97 0.90 3hmlB1 VAL 47 HG23 0.43 0.09 -0.03 -0.04 0.95 1.39 3hmlB1 ALA 48 H 0.09 0.65 -0.19 -0.55 8.40 8.40 3hmlB1 ALA 48 HA 0.03 0.01 0.35 -0.75 4.34 3.98 3hmlB1 ALA 48 HB3 0.06 0.00 0.01 -0.04 1.41 1.45 3hmlB1 ASN 49 H 0.02 0.50 -0.20 -0.55 8.53 8.31 3hmlB1 ASN 49 HA 0.01 0.00 0.54 -0.75 4.76 4.56 3hmlB1 ASN 49 HB2 -0.02 0.22 0.22 -0.04 2.88 3.26 3hmlB1 ASN 49 HB3 -0.08 -0.08 0.01 -0.04 2.79 2.60 3hmlB1 ASN 49 HD21 0.18 0.07 0.08 -0.04 7.03 7.32 3hmlB1 ASN 49 HD22 0.20 0.65 0.18 -0.04 7.74 8.73 3hmlB1 ARG 50 H -0.34 0.78 0.02 -0.55 8.46 8.37 3hmlB1 ARG 50 HA -0.28 -0.04 0.57 -0.75 4.34 3.84 3hmlB1 ARG 50 HB2 -1.17 0.00 0.11 -0.04 1.90 0.81 3hmlB1 ARG 50 HB3 -0.87 0.13 0.08 -0.04 1.80 1.10 3hmlB1 ARG 50 HG2 -0.95 0.03 -0.05 -0.04 1.67 0.66 3hmlB1 ARG 50 HG3 -0.96 -0.03 -0.08 -0.04 1.67 0.56 3hmlB1 ARG 50 HD2 -0.27 -0.07 0.09 -0.04 3.22 2.93 3hmlB1 ARG 50 HD3 -0.05 0.01 0.00 -0.04 3.22 3.15 3hmlB1 PHE 51 H -0.02 0.55 -0.32 -0.55 8.34 8.00 3hmlB1 PHE 51 HA -0.41 -0.01 0.55 -0.75 4.62 3.99 3hmlB1 PHE 51 HB2 0.02 0.13 0.08 -0.04 3.15 3.34 3hmlB1 PHE 51 HB3 -0.03 0.20 0.08 -0.04 3.06 3.27 3hmlB1 PHE 51 HD2 0.11 0.04 -0.13 -0.04 7.28 7.25 3hmlB1 PHE 51 HE2 0.08 0.10 -0.11 -0.04 7.38 7.40 3hmlB1 PHE 51 HZ 0.03 0.01 -0.07 -0.04 7.32 7.26 3hmlB1 TYR 52 H 0.13 0.32 -0.29 -0.55 8.29 7.90 3hmlB1 TYR 52 HA -0.14 0.05 0.51 -0.75 4.56 4.23 3hmlB1 TYR 52 HB2 -0.02 0.02 0.14 -0.04 3.06 3.16 3hmlB1 TYR 52 HB3 -0.06 0.12 0.08 -0.04 2.98 3.08 3hmlB1 TYR 52 HD2 -0.01 0.02 -0.13 -0.04 7.15 7.00 3hmlB1 TYR 52 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3hmlB1 TYR 53 H 0.04 0.31 -0.10 -0.55 8.29 7.99 3hmlB1 TYR 53 HA -0.17 0.01 0.57 -0.75 4.56 4.21 3hmlB1 TYR 53 HB2 -0.11 -0.02 0.14 -0.04 3.06 3.02 3hmlB1 TYR 53 HB3 -0.29 0.21 0.19 -0.04 2.98 3.04 3hmlB1 TYR 53 HD2 -0.10 0.01 -0.02 -0.04 7.15 7.01 3hmlB1 TYR 53 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 3hmlB1 GLN 54 H -0.47 0.57 -0.07 -0.55 8.47 7.95 3hmlB1 GLN 54 HA -0.61 -0.01 0.39 -0.75 4.36 3.38 3hmlB1 GLN 54 HB2 -0.86 0.09 0.12 -0.04 2.15 1.46 3hmlB1 GLN 54 HB3 -0.67 -0.06 0.03 -0.04 2.02 1.28 3hmlB1 GLN 54 HG2 -1.20 0.38 0.11 -0.04 2.40 1.65 3hmlB1 GLN 54 HG3 -2.87 -0.04 -0.01 -0.04 2.39 -0.58 3hmlB1 GLN 54 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.87 3hmlB1 GLN 54 HE22 -0.31 -0.02 -0.00 -0.04 7.69 7.32 3hmlB1 THR 55 H -0.64 0.54 -0.20 -0.55 8.28 7.43 3hmlB1 THR 55 HA -0.42 0.07 0.61 -0.75 4.39 3.90 3hmlB1 THR 55 HB -0.30 -0.06 0.11 -0.04 4.32 4.04 3hmlB1 THR 55 HG23 -0.77 0.02 0.01 -0.04 1.22 0.43 3hmlB1 THR 56 H -0.49 0.42 -0.39 -0.55 8.28 7.27 3hmlB1 THR 56 HA -0.30 0.12 0.75 -0.75 4.39 4.21 3hmlB1 THR 56 HB -0.36 0.11 0.13 -0.04 4.32 4.15 3hmlB1 THR 56 HG23 -0.17 -0.03 -0.04 -0.04 1.22 0.93 3hmlB1 ILE 57 H -0.49 0.39 -0.06 -0.55 8.25 7.55 3hmlB1 ILE 57 HA -0.33 -0.01 0.48 -0.75 4.18 3.56 3hmlB1 ILE 57 HB -0.66 0.22 0.12 -0.04 1.89 1.53 3hmlB1 ILE 57 HG12 -0.34 -0.05 0.01 -0.04 1.49 1.06 3hmlB1 ILE 57 HG13 -0.71 0.03 0.05 -0.04 1.21 0.53 3hmlB1 ILE 57 HG23 -0.26 -0.01 -0.18 -0.04 0.93 0.44 3hmlB1 ILE 57 HD13 -0.73 -0.00 -0.08 -0.04 0.88 0.02 3hmlB1 PRO 58 HA -0.03 0.05 0.70 -0.51 4.44 4.65 3hmlB1 PRO 58 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.18 3hmlB1 PRO 58 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 3hmlB1 PRO 58 HG2 -0.17 0.17 -0.04 -0.04 2.03 1.94 3hmlB1 PRO 58 HG3 -0.14 0.05 0.02 -0.04 2.03 1.92 3hmlB1 PRO 58 HD2 -0.39 0.11 -0.19 -0.04 3.68 3.17 3hmlB1 PRO 58 HD3 -0.51 0.13 0.06 -0.04 3.65 3.29 3hmlB1 LEU 59 H -0.16 0.30 -0.41 -0.55 8.37 7.55 3hmlB1 LEU 59 HA -0.06 0.05 0.54 -0.75 4.35 4.13 3hmlB1 LEU 59 HB2 -0.12 0.16 0.16 -0.04 1.64 1.80 3hmlB1 LEU 59 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 3hmlB1 LEU 59 HG -0.15 0.18 0.16 -0.04 1.64 1.78 3hmlB1 LEU 59 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.81 3hmlB1 LEU 59 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.71 3hmlB1 LYS 60 H -0.16 0.60 0.08 -0.55 8.42 8.38 3hmlB1 LYS 60 HA -0.11 0.05 0.45 -0.75 4.32 3.96 3hmlB1 LYS 60 HB2 -0.30 -0.05 0.02 -0.04 1.87 1.50 3hmlB1 LYS 60 HB3 -0.31 0.03 0.16 -0.04 1.79 1.64 3hmlB1 LYS 60 HG2 -0.26 -0.04 -0.11 -0.04 1.46 1.02 3hmlB1 LYS 60 HG3 -1.02 -0.02 -0.14 -0.04 1.46 0.24 3hmlB1 LYS 60 HD2 -0.66 -0.03 -0.05 -0.04 1.69 0.90 3hmlB1 LYS 60 HD3 -0.21 0.15 0.00 -0.04 1.68 1.58 3hmlB1 LYS 60 HE2 0.07 -0.04 -0.28 -0.04 2.99 2.71 3hmlB1 LYS 60 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 3hmlB1 ASP 61 H -0.02 0.43 -0.34 -0.55 8.40 7.92 3hmlB1 ASP 61 HA 0.36 0.03 0.42 -0.75 4.63 4.68 3hmlB1 ASP 61 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 3hmlB1 ASP 61 HB3 0.25 -0.04 -0.05 -0.04 2.70 2.81 3hmlB1 ALA 62 H 0.03 0.49 -0.18 -0.55 8.40 8.20 3hmlB1 ALA 62 HA 0.04 -0.01 0.64 -0.75 4.34 4.26 3hmlB1 ALA 62 HB3 -0.00 0.02 0.10 -0.04 1.41 1.50 3hmlB1 ALA 63 H -0.02 0.67 -0.16 -0.55 8.40 8.33 3hmlB1 ALA 63 HA -0.03 0.01 0.53 -0.75 4.34 4.09 3hmlB1 ALA 63 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 3hmlB1 ILE 64 H -0.04 0.37 -0.27 -0.55 8.25 7.76 3hmlB1 ILE 64 HA -0.11 0.13 0.49 -0.75 4.18 3.94 3hmlB1 ILE 64 HB -0.19 0.15 0.13 -0.04 1.89 1.94 3hmlB1 ILE 64 HG12 -0.11 -0.03 -0.01 -0.04 1.49 1.29 3hmlB1 ILE 64 HG13 -0.04 0.35 0.08 -0.04 1.21 1.55 3hmlB1 ILE 64 HG23 -0.78 -0.04 -0.12 -0.04 0.93 -0.05 3hmlB1 ILE 64 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.60 3hmlB1 MET 65 H -0.05 0.42 -0.20 -0.55 8.47 8.09 3hmlB1 MET 65 HA -0.19 0.00 0.59 -0.75 4.52 4.17 3hmlB1 MET 65 HB2 -0.00 0.12 0.14 -0.04 2.15 2.37 3hmlB1 MET 65 HB3 -0.04 -0.05 0.04 -0.04 2.03 1.94 3hmlB1 MET 65 HG2 0.05 -0.11 0.03 -0.04 2.63 2.56 3hmlB1 MET 65 HG3 0.14 0.26 0.08 -0.04 2.56 3.00 3hmlB1 MET 65 HE3 0.03 -0.00 0.03 -0.04 2.10 2.12 3hmlB1 ALA 66 H -0.05 0.52 -0.19 -0.55 8.40 8.13 3hmlB1 ALA 66 HA -0.05 -0.00 0.54 -0.75 4.34 4.07 3hmlB1 ALA 66 HB3 -0.04 0.04 0.10 -0.04 1.41 1.48 3hmlB1 ASN 67 H -0.08 0.28 -0.67 -0.55 8.53 7.52 3hmlB1 ASN 67 HA -0.03 0.13 0.72 -0.75 4.76 4.83 3hmlB1 ASN 67 HB2 -0.02 0.10 0.12 -0.04 2.88 3.04 3hmlB1 ASN 67 HB3 0.04 -0.22 0.20 -0.04 2.79 2.76 3hmlB1 ASN 67 HD21 -0.07 0.45 -0.07 -0.04 7.03 7.30 3hmlB1 ASN 67 HD22 -0.08 0.06 -0.08 -0.04 7.74 7.60 3hmlB1 CYS 68 H -0.17 0.39 -0.39 -0.55 8.50 7.78 3hmlB1 CYS 68 HA -0.63 0.08 0.85 -0.75 4.58 4.12 3hmlB1 CYS 68 HB2 -0.57 0.18 0.02 -0.04 2.97 2.55 3hmlB1 CYS 68 HB3 -0.43 0.09 0.23 -0.04 2.97 2.81 3hmlB1 PRO 69 HA -0.11 0.15 0.39 -0.51 4.44 4.36 3hmlB1 PRO 69 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.19 3hmlB1 PRO 69 HB3 -0.04 0.03 0.12 -0.04 2.02 2.10 3hmlB1 PRO 69 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 3hmlB1 PRO 69 HG3 -0.03 0.11 -0.03 -0.04 2.03 2.04 3hmlB1 PRO 69 HD2 -0.08 0.01 0.20 -0.04 3.68 3.77 3hmlB1 PRO 69 HD3 -0.06 0.43 0.30 -0.04 3.65 4.28 3hmlB1 ASP 70 H -0.43 0.10 -0.61 -0.55 8.40 6.92 3hmlB1 ASP 70 HA -0.12 0.12 0.70 -0.75 4.63 4.57 3hmlB1 ASP 70 HB2 -0.21 0.08 0.02 -0.04 2.71 2.55 3hmlB1 ASP 70 HB3 -0.56 0.01 0.11 -0.04 2.70 2.21 3hmlB1 ALA 71 H -0.08 0.27 0.18 -0.55 8.40 8.22 3hmlB1 ALA 71 HA -0.08 0.13 0.36 -0.75 4.34 4.00 3hmlB1 ALA 71 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3hmlB1 GLN 72 H -0.05 0.09 -0.14 -0.55 8.47 7.83 3hmlB1 GLN 72 HA -0.01 0.09 0.30 -0.75 4.36 3.98 3hmlB1 GLN 72 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 3hmlB1 GLN 72 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.99 3hmlB1 GLN 72 HG2 0.01 0.02 -0.14 -0.04 2.40 2.25 3hmlB1 GLN 72 HG3 -0.00 0.02 0.02 -0.04 2.39 2.38 3hmlB1 GLN 72 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3hmlB1 GLN 72 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3hmlB1 THR 73 H -0.10 0.09 -0.20 -0.55 8.28 7.53 3hmlB1 THR 73 HA 0.12 0.05 0.42 -0.75 4.39 4.23 3hmlB1 THR 73 HB -0.48 0.13 0.06 -0.04 4.32 3.99 3hmlB1 THR 73 HG23 -0.35 0.01 -0.11 -0.04 1.22 0.72 3hmlB1 ARG 74 H -0.12 0.51 -0.15 -0.55 8.46 8.15 3hmlB1 ARG 74 HA 0.03 0.03 0.51 -0.75 4.34 4.15 3hmlB1 ARG 74 HB2 -0.09 0.10 0.14 -0.04 1.90 2.01 3hmlB1 ARG 74 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.66 3hmlB1 ARG 74 HG2 -0.07 -0.06 0.08 -0.04 1.67 1.58 3hmlB1 ARG 74 HG3 -0.19 -0.07 0.06 -0.04 1.67 1.43 3hmlB1 ARG 74 HD2 -0.12 0.15 0.07 -0.04 3.22 3.27 3hmlB1 ARG 74 HD3 -0.20 0.27 0.02 -0.04 3.22 3.27 3hmlB1 ARG 75 H -0.00 0.56 -0.09 -0.55 8.46 8.38 3hmlB1 ARG 75 HA 0.01 0.02 0.43 -0.75 4.34 4.05 3hmlB1 ARG 75 HB2 0.00 0.20 0.15 -0.04 1.90 2.22 3hmlB1 ARG 75 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 3hmlB1 ARG 75 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 3hmlB1 ARG 75 HG3 -0.01 0.12 -0.03 -0.04 1.67 1.70 3hmlB1 ARG 75 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 3hmlB1 ARG 75 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hmlB1 LYS 76 H 0.10 0.25 -0.37 -0.55 8.42 7.85 3hmlB1 LYS 76 HA 0.02 0.10 0.60 -0.75 4.32 4.29 3hmlB1 LYS 76 HB2 0.04 0.04 0.07 -0.04 1.87 1.98 3hmlB1 LYS 76 HB3 0.28 0.08 0.07 -0.04 1.79 2.19 3hmlB1 LYS 76 HG2 0.06 0.00 -0.09 -0.04 1.46 1.38 3hmlB1 LYS 76 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 3hmlB1 LYS 76 HD2 -0.79 -0.03 -0.07 -0.04 1.69 0.76 3hmlB1 LYS 76 HD3 -0.19 0.00 -0.05 -0.04 1.68 1.40 3hmlB1 LYS 76 HE2 -0.02 0.08 -0.02 -0.04 2.99 2.98 3hmlB1 LYS 76 HE3 -0.11 -0.04 -0.07 -0.04 2.99 2.72 3hmlB1 TRP 77 H 0.31 0.49 0.02 -0.55 7.97 8.25 3hmlB1 TRP 77 HA 0.05 0.07 0.63 -0.75 4.62 4.62 3hmlB1 TRP 77 HB2 0.00 0.16 0.14 -0.04 3.23 3.50 3hmlB1 TRP 77 HB3 -0.03 0.03 0.06 -0.04 3.23 3.24 3hmlB1 TRP 77 HD1 -0.02 0.06 -0.06 -0.04 7.22 7.16 3hmlB1 TRP 77 HE1 -0.01 -0.02 0.04 -0.04 10.20 10.17 3hmlB1 TRP 77 HE3 -0.11 0.00 -0.04 -0.04 7.59 7.40 3hmlB1 TRP 77 HZ2 0.03 0.03 0.04 -0.04 7.44 7.50 3hmlB1 TRP 77 HZ3 -0.51 -0.08 -0.07 -0.04 7.13 6.42 3hmlB1 TRP 77 HH2 -0.02 0.23 0.10 -0.04 7.19 7.46 3hmlB1 VAL 78 H 0.12 0.60 -0.11 -0.55 8.24 8.30 3hmlB1 VAL 78 HA 0.06 0.02 0.48 -0.75 4.13 3.94 3hmlB1 VAL 78 HB 0.05 0.15 0.12 -0.04 2.12 2.40 3hmlB1 VAL 78 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3hmlB1 VAL 78 HG23 0.01 -0.03 0.02 -0.04 0.95 0.92 3hmlB1 GLN 79 H -0.03 0.27 -0.49 -0.55 8.47 7.67 3hmlB1 GLN 79 HA -0.06 0.01 0.50 -0.75 4.36 4.06 3hmlB1 GLN 79 HB2 -0.05 0.08 0.12 -0.04 2.15 2.26 3hmlB1 GLN 79 HB3 -0.10 0.12 0.02 -0.04 2.02 2.02 3hmlB1 GLN 79 HG2 -0.06 0.02 0.04 -0.04 2.40 2.35 3hmlB1 GLN 79 HG3 -0.09 -0.02 -0.01 -0.04 2.39 2.22 3hmlB1 GLN 79 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.86 3hmlB1 GLN 79 HE22 -0.08 -0.01 0.01 -0.04 7.69 7.57 3hmlB1 ARG 80 H -0.22 0.39 -0.34 -0.55 8.46 7.73 3hmlB1 ARG 80 HA -0.23 0.04 0.52 -0.75 4.34 3.91 3hmlB1 ARG 80 HB2 -0.35 0.19 0.13 -0.04 1.90 1.82 3hmlB1 ARG 80 HB3 -0.21 -0.04 0.01 -0.04 1.80 1.52 3hmlB1 ARG 80 HG2 -0.42 -0.04 0.04 -0.04 1.67 1.21 3hmlB1 ARG 80 HG3 -0.54 0.02 0.11 -0.04 1.67 1.21 3hmlB1 ARG 80 HD2 -2.45 0.04 0.11 -0.04 3.22 0.87 3hmlB1 ARG 80 HD3 -0.84 -0.03 0.03 -0.04 3.22 2.34 3hmlB1 ILE 81 H -0.05 0.27 -0.20 -0.55 8.25 7.72 3hmlB1 ILE 81 HA 0.04 0.03 0.61 -0.75 4.18 4.10 3hmlB1 ILE 81 HB 0.01 0.11 0.17 -0.04 1.89 2.13 3hmlB1 ILE 81 HG12 0.03 0.00 0.08 -0.04 1.49 1.56 3hmlB1 ILE 81 HG13 0.04 -0.00 0.01 -0.04 1.21 1.22 3hmlB1 ILE 81 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 3hmlB1 ILE 81 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 3hmlB1 LEU 82 H -0.03 0.59 0.03 -0.55 8.37 8.41 3hmlB1 LEU 82 HA -0.02 0.07 0.33 -0.75 4.35 3.98 3hmlB1 LEU 82 HB2 -0.05 0.09 0.13 -0.04 1.64 1.77 3hmlB1 LEU 82 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.49 3hmlB1 LEU 82 HG -0.02 0.18 0.01 -0.04 1.64 1.77 3hmlB1 LEU 82 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3hmlB1 LEU 82 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 3hmlB1 ASP 83 H -0.11 0.50 -0.36 -0.55 8.40 7.88 3hmlB1 ASP 83 HA -0.11 0.00 0.42 -0.75 4.63 4.19 3hmlB1 ASP 83 HB2 -0.31 0.18 0.15 -0.04 2.71 2.69 3hmlB1 ASP 83 HB3 -0.34 -0.07 -0.06 -0.04 2.70 2.19 3hmlB1 HIS 84 H -0.08 0.41 -0.12 -0.55 8.41 8.08 3hmlB1 HIS 84 HA -0.00 -0.08 0.71 -0.75 4.63 4.50 3hmlB1 HIS 84 HB2 -0.07 0.07 0.22 -0.04 3.26 3.44 3hmlB1 HIS 84 HB3 -0.07 0.00 0.07 -0.04 3.20 3.16 3hmlB1 HIS 84 HD2 -0.10 0.07 -0.05 -0.04 6.97 6.84 3hmlB1 HIS 84 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 3hmlB1 ASP 85 H 0.04 0.68 0.05 -0.55 8.40 8.62 3hmlB1 ASP 85 HA 0.04 0.01 0.38 -0.75 4.63 4.32 3hmlB1 ASP 85 HB2 0.01 0.10 0.06 -0.04 2.71 2.83 3hmlB1 ASP 85 HB3 0.02 -0.00 0.07 -0.04 2.70 2.74 3hmlB1 GLY 86 H 0.01 0.08 -0.46 -0.55 8.43 7.52 3hmlB1 GLY 86 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 3hmlB1 GLY 86 HA3 0.03 0.19 0.10 -0.51 4.01 3.82 3hmlB1 SER 87 H -0.00 0.18 -0.03 -0.55 8.46 8.06 3hmlB1 SER 87 HA 0.00 0.24 0.49 -0.75 4.49 4.47 3hmlB1 SER 87 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 3hmlB1 SER 87 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 3hmlB1 ASP 91 HA 0.09 -0.04 0.19 -0.75 4.63 4.11 3hmlB1 ASP 91 HB2 0.01 -0.13 -0.12 -0.04 2.71 2.43 3hmlB1 ASP 91 HB3 0.03 0.00 0.21 -0.04 2.70 2.89 3hmlB1 GLY 92 H 0.01 0.03 0.00 -0.55 8.43 7.93 3hmlB1 GLY 92 HA2 0.00 0.15 0.34 -0.51 4.01 4.00 3hmlB1 GLY 92 HA3 0.05 0.22 0.08 -0.51 4.01 3.85 3hmlB1 GLY 93 H 0.04 0.65 0.41 -0.55 8.43 8.99 3hmlB1 GLY 93 HA2 0.10 0.01 0.29 -0.51 4.01 3.89 3hmlB1 GLY 93 HA3 0.18 0.06 0.36 -0.51 4.01 4.10 3hmlB1 ILE 94 H 0.18 0.63 0.05 -0.55 8.25 8.56 3hmlB1 ILE 94 HA 0.34 -0.01 0.52 -0.75 4.18 4.28 3hmlB1 ILE 94 HB 0.09 0.21 0.08 -0.04 1.89 2.23 3hmlB1 ILE 94 HG12 -0.30 -0.04 -0.12 -0.04 1.49 1.00 3hmlB1 ILE 94 HG13 -0.07 -0.07 -0.05 -0.04 1.21 0.98 3hmlB1 ILE 94 HG23 0.15 -0.02 -0.06 -0.04 0.93 0.96 3hmlB1 ILE 94 HD13 -0.10 0.04 -0.07 -0.04 0.88 0.71 3hmlB1 GLU 95 H 0.20 0.50 -0.38 -0.55 8.60 8.38 3hmlB1 GLU 95 HA 0.20 -0.01 0.64 -0.75 4.29 4.37 3hmlB1 GLU 95 HB2 0.13 0.06 0.06 -0.04 2.09 2.31 3hmlB1 GLU 95 HB3 0.18 0.36 -0.02 -0.04 1.99 2.46 3hmlB1 GLU 95 HG2 0.11 0.13 0.00 -0.04 2.34 2.54 3hmlB1 GLU 95 HG3 0.24 -0.06 -0.19 -0.04 2.34 2.29 3hmlB1 ALA 96 H 0.23 0.30 -0.12 -0.55 8.40 8.26 3hmlB1 ALA 96 HA 0.35 0.05 0.47 -0.75 4.34 4.44 3hmlB1 ALA 96 HB3 -0.10 0.06 0.12 -0.04 1.41 1.46 3hmlB1 TRP 97 H 0.52 0.38 -0.21 -0.55 7.97 8.11 3hmlB1 TRP 97 HA 0.31 0.05 0.47 -0.75 4.62 4.69 3hmlB1 TRP 97 HB2 0.34 0.10 0.13 -0.04 3.23 3.76 3hmlB1 TRP 97 HB3 0.48 -0.03 0.02 -0.04 3.23 3.65 3hmlB1 TRP 97 HD1 0.17 0.29 -0.03 -0.04 7.22 7.61 3hmlB1 TRP 97 HE1 0.16 0.01 -0.05 -0.04 10.20 10.28 3hmlB1 TRP 97 HE3 0.04 -0.03 -0.03 -0.04 7.59 7.53 3hmlB1 TRP 97 HZ2 0.33 0.02 -0.05 -0.04 7.44 7.70 3hmlB1 TRP 97 HZ3 -0.56 -0.03 -0.08 -0.04 7.13 6.41 3hmlB1 TRP 97 HH2 0.17 -0.00 -0.07 -0.04 7.19 7.25 3hmlB1 LEU 98 H 0.37 0.41 -0.26 -0.55 8.37 8.35 3hmlB1 LEU 98 HA -0.00 -0.01 0.41 -0.75 4.35 4.00 3hmlB1 LEU 98 HB2 0.15 0.17 0.18 -0.04 1.64 2.10 3hmlB1 LEU 98 HB3 0.04 -0.10 0.00 -0.04 1.64 1.54 3hmlB1 LEU 98 HG 0.35 0.18 0.09 -0.04 1.64 2.22 3hmlB1 LEU 98 HD13 0.14 -0.01 -0.00 -0.04 0.93 1.02 3hmlB1 LEU 98 HD23 -0.19 -0.05 0.04 -0.04 0.89 0.66 3hmlB1 ARG 99 H 0.13 0.53 -0.19 -0.55 8.46 8.38 3hmlB1 ARG 99 HA 0.02 -0.01 0.57 -0.75 4.34 4.17 3hmlB1 ARG 99 HB2 0.18 0.18 0.05 -0.04 1.90 2.27 3hmlB1 ARG 99 HB3 0.04 -0.11 0.06 -0.04 1.80 1.75 3hmlB1 ARG 99 HG2 -0.09 0.08 0.05 -0.04 1.67 1.67 3hmlB1 ARG 99 HG3 -0.55 0.04 -0.01 -0.04 1.67 1.10 3hmlB1 ARG 99 HD2 -0.10 -0.06 -0.00 -0.04 3.22 3.02 3hmlB1 ARG 99 HD3 -0.32 0.03 -0.01 -0.04 3.22 2.87 3hmlB1 LEU 100 H 0.07 0.48 -0.26 -0.55 8.37 8.12 3hmlB1 LEU 100 HA -0.01 0.02 0.43 -0.75 4.35 4.04 3hmlB1 LEU 100 HB2 -0.52 0.11 0.10 -0.04 1.64 1.29 3hmlB1 LEU 100 HB3 -0.25 0.14 0.06 -0.04 1.64 1.54 3hmlB1 LEU 100 HG -0.16 -0.06 -0.18 -0.04 1.64 1.19 3hmlB1 LEU 100 HD13 -0.26 -0.01 0.01 -0.04 0.93 0.63 3hmlB1 LEU 100 HD23 -1.44 0.00 -0.06 -0.04 0.89 -0.65 3hmlB1 GLY 101 H 0.05 0.55 -0.19 -0.55 8.43 8.29 3hmlB1 GLY 101 HA2 0.06 0.00 0.43 -0.51 4.01 3.99 3hmlB1 GLY 101 HA3 -0.01 0.08 0.18 -0.51 4.01 3.75 3hmlB1 GLU 102 H 0.03 0.40 -0.21 -0.55 8.60 8.27 3hmlB1 GLU 102 HA 0.04 0.41 0.66 -0.75 4.29 4.64 3hmlB1 GLU 102 HB2 0.03 0.08 0.18 -0.04 2.09 2.33 3hmlB1 GLU 102 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 3hmlB1 GLU 102 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 3hmlB1 GLU 102 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 3hmlB1 ALA 103 H 0.07 0.54 -0.18 -0.55 8.40 8.27 3hmlB1 ALA 103 HA 0.09 -0.09 0.59 -0.75 4.34 4.17 3hmlB1 ALA 103 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 3hmlB1 VAL 104 H 0.12 0.36 -0.38 -0.55 8.24 7.78 3hmlB1 VAL 104 HA 0.28 0.16 0.88 -0.75 4.13 4.70 3hmlB1 VAL 104 HB 0.41 -0.07 0.10 -0.04 2.12 2.52 3hmlB1 VAL 104 HG13 0.10 0.03 -0.10 -0.04 0.97 0.95 3hmlB1 VAL 104 HG23 0.19 0.02 -0.03 -0.04 0.95 1.09 3hmlB1 GLY 105 H 0.15 0.27 -0.36 -0.55 8.43 7.94 3hmlB1 GLY 105 HA2 0.11 0.04 0.27 -0.51 4.01 3.93 3hmlB1 GLY 105 HA3 0.14 0.05 0.33 -0.51 4.01 4.02 3hmlB1 LEU 106 H 0.09 0.47 0.02 -0.55 8.37 8.41 3hmlB1 LEU 106 HA 0.06 0.08 0.75 -0.75 4.35 4.49 3hmlB1 LEU 106 HB2 0.02 0.04 -0.01 -0.04 1.64 1.64 3hmlB1 LEU 106 HB3 -0.01 -0.13 0.07 -0.04 1.64 1.53 3hmlB1 LEU 106 HG 0.11 0.06 -0.14 -0.04 1.64 1.63 3hmlB1 LEU 106 HD13 0.06 0.00 -0.01 -0.04 0.93 0.95 3hmlB1 LEU 106 HD23 0.14 0.01 -0.10 -0.04 0.89 0.89 3hmlB1 SER 107 H -0.01 0.03 0.11 -0.55 8.46 8.04 3hmlB1 SER 107 HA -0.00 0.31 0.86 -0.75 4.49 4.91 3hmlB1 SER 107 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 3hmlB1 SER 107 HB3 0.01 0.14 -0.00 -0.04 3.93 4.04 3hmlB1 ARG 108 H -0.02 0.21 0.14 -0.55 8.46 8.24 3hmlB1 ARG 108 HA -0.10 0.15 0.55 -0.75 4.34 4.19 3hmlB1 ARG 108 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.97 3hmlB1 ARG 108 HB3 -0.02 0.06 0.03 -0.04 1.80 1.84 3hmlB1 ARG 108 HG2 -0.02 0.05 0.04 -0.04 1.67 1.69 3hmlB1 ARG 108 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 3hmlB1 ARG 108 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.19 3hmlB1 ARG 108 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 3hmlB1 ASP 109 H -0.02 0.11 -0.06 -0.55 8.40 7.88 3hmlB1 ASP 109 HA -0.02 0.14 0.46 -0.75 4.63 4.45 3hmlB1 ASP 109 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 3hmlB1 ASP 109 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.67 3hmlB1 ASP 110 H -0.06 0.04 -0.37 -0.55 8.40 7.46 3hmlB1 ASP 110 HA -0.10 0.09 0.54 -0.75 4.63 4.40 3hmlB1 ASP 110 HB2 -0.14 0.07 0.12 -0.04 2.71 2.72 3hmlB1 ASP 110 HB3 -0.46 0.05 -0.01 -0.04 2.70 2.23 3hmlB1 LEU 111 H -0.21 0.38 -0.13 -0.55 8.37 7.86 3hmlB1 LEU 111 HA -0.28 0.05 0.51 -0.75 4.35 3.87 3hmlB1 LEU 111 HB2 -0.45 0.08 0.17 -0.04 1.64 1.41 3hmlB1 LEU 111 HB3 -1.43 0.05 -0.04 -0.04 1.64 0.18 3hmlB1 LEU 111 HG -0.39 0.02 -0.03 -0.04 1.64 1.19 3hmlB1 LEU 111 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.63 3hmlB1 LEU 111 HD23 -0.41 0.00 -0.11 -0.04 0.89 0.34 3hmlB1 LEU 112 H -0.15 0.71 0.08 -0.55 8.37 8.46 3hmlB1 LEU 112 HA 0.19 0.07 0.29 -0.75 4.35 4.15 3hmlB1 LEU 112 HB2 -0.00 -0.04 0.08 -0.04 1.64 1.64 3hmlB1 LEU 112 HB3 0.06 0.00 -0.01 -0.04 1.64 1.64 3hmlB1 LEU 112 HG -0.01 0.04 0.07 -0.04 1.64 1.69 3hmlB1 LEU 112 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 3hmlB1 LEU 112 HD23 0.21 0.01 -0.00 -0.04 0.89 1.07 3hmlB1 SER 113 H -0.01 0.27 -0.48 -0.55 8.46 7.69 3hmlB1 SER 113 HA 0.05 0.08 0.45 -0.75 4.49 4.32 3hmlB1 SER 113 HB2 0.04 -0.04 0.10 -0.04 3.95 4.00 3hmlB1 SER 113 HB3 0.01 0.31 0.20 -0.04 3.93 4.41 3hmlB1 GLU 114 H 0.04 0.33 -0.25 -0.55 8.60 8.17 3hmlB1 GLU 114 HA 0.13 0.00 0.32 -0.75 4.29 3.99 3hmlB1 GLU 114 HB2 0.12 0.32 -0.42 -0.04 2.09 2.07 3hmlB1 GLU 114 HB3 0.10 0.00 0.17 -0.04 1.99 2.22 3hmlB1 GLU 114 HG2 0.28 -0.10 0.04 -0.04 2.34 2.52 3hmlB1 GLU 114 HG3 0.27 0.00 -0.06 -0.04 2.34 2.51 3hmlB1 ARG 115 H 0.09 0.13 -0.23 -0.55 8.46 7.90 3hmlB1 ARG 115 HA 0.17 0.16 0.33 -0.75 4.34 4.25 3hmlB1 ARG 115 HB2 0.20 -0.04 0.05 -0.04 1.90 2.07 3hmlB1 ARG 115 HB3 0.18 0.01 -0.07 -0.04 1.80 1.88 3hmlB1 ARG 115 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 3hmlB1 ARG 115 HG3 0.07 0.06 -0.07 -0.04 1.67 1.68 3hmlB1 ARG 115 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3hmlB1 ARG 115 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 3hmlB1 HIS 116 H 0.24 0.09 -0.17 -0.55 8.41 8.02 3hmlB1 HIS 116 HA 0.40 0.17 0.56 -0.75 4.63 5.01 3hmlB1 HIS 116 HB2 0.12 -0.01 -0.10 -0.04 3.26 3.24 3hmlB1 HIS 116 HB3 0.19 0.01 0.06 -0.04 3.20 3.42 3hmlB1 HIS 116 HD2 0.06 0.03 -0.07 -0.04 6.97 6.94 3hmlB1 HIS 116 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 3hmlB1 VAL 117 H 0.17 0.17 -0.57 -0.55 8.24 7.46 3hmlB1 VAL 117 HA -0.07 -0.08 0.38 -0.75 4.13 3.60 3hmlB1 VAL 117 HB -0.17 0.22 0.09 -0.04 2.12 2.21 3hmlB1 VAL 117 HG13 -0.65 -0.01 -0.12 -0.04 0.97 0.16 3hmlB1 VAL 117 HG23 0.07 -0.04 -0.00 -0.04 0.95 0.94 3hmlB1 LEU 118 H -0.32 0.06 0.22 -0.55 8.37 7.77 3hmlB1 LEU 118 HA -1.35 0.20 0.48 -0.75 4.35 2.92 3hmlB1 LEU 118 HB2 -0.41 -0.15 0.13 -0.04 1.64 1.16 3hmlB1 LEU 118 HB3 -0.59 -0.06 0.10 -0.04 1.64 1.04 3hmlB1 LEU 118 HG -0.39 0.13 0.14 -0.04 1.64 1.48 3hmlB1 LEU 118 HD13 -0.52 0.03 -0.09 -0.04 0.93 0.31 3hmlB1 LEU 118 HD23 -1.09 0.02 0.05 -0.04 0.89 -0.17 3hmlB1 PRO 119 HA -0.69 0.13 0.49 -0.51 4.44 3.86 3hmlB1 PRO 119 HB2 -0.39 0.03 0.06 -0.04 2.28 1.93 3hmlB1 PRO 119 HB3 -0.27 0.05 0.16 -0.04 2.02 1.93 3hmlB1 PRO 119 HG2 -0.21 0.03 0.17 -0.04 2.03 1.98 3hmlB1 PRO 119 HG3 0.01 0.04 0.18 -0.04 2.03 2.22 3hmlB1 PRO 119 HD2 -0.81 0.07 0.29 -0.04 3.68 3.19 3hmlB1 PRO 119 HD3 -1.42 0.28 0.27 -0.04 3.65 2.74 3hmlB1 GLY 120 H -0.40 0.16 -0.10 -0.55 8.43 7.54 3hmlB1 GLY 120 HA2 -0.09 0.09 0.43 -0.51 4.01 3.93 3hmlB1 GLY 120 HA3 -0.16 0.08 0.28 -0.51 4.01 3.70 3hmlB1 VAL 121 H -0.29 0.09 -0.17 -0.55 8.24 7.32 3hmlB1 VAL 121 HA -0.10 0.08 0.67 -0.75 4.13 4.02 3hmlB1 VAL 121 HB -0.25 0.09 0.14 -0.04 2.12 2.05 3hmlB1 VAL 121 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 3hmlB1 VAL 121 HG23 -0.17 -0.02 0.10 -0.04 0.95 0.82 3hmlB1 ARG 122 H -0.40 0.50 -0.15 -0.55 8.46 7.86 3hmlB1 ARG 122 HA -0.19 0.03 0.33 -0.75 4.34 3.76 3hmlB1 ARG 122 HB2 -0.68 0.06 -0.02 -0.04 1.90 1.21 3hmlB1 ARG 122 HB3 -0.53 0.07 0.14 -0.04 1.80 1.44 3hmlB1 ARG 122 HG2 0.08 -0.01 -0.26 -0.04 1.67 1.44 3hmlB1 ARG 122 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 3hmlB1 ARG 122 HD2 -0.21 -0.02 -0.05 -0.04 3.22 2.89 3hmlB1 ARG 122 HD3 0.07 -0.03 -0.11 -0.04 3.22 3.10 3hmlB1 PHE 123 H -0.24 0.59 -0.09 -0.55 8.34 8.04 3hmlB1 PHE 123 HA 0.08 0.02 0.40 -0.75 4.62 4.36 3hmlB1 PHE 123 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 3hmlB1 PHE 123 HB3 0.05 -0.02 0.01 -0.04 3.06 3.05 3hmlB1 PHE 123 HD2 0.05 -0.04 -0.07 -0.04 7.28 7.18 3hmlB1 PHE 123 HE2 0.11 -0.02 -0.03 -0.04 7.38 7.40 3hmlB1 PHE 123 HZ 0.11 -0.02 0.01 -0.04 7.32 7.38 3hmlB1 ALA 124 H 0.12 0.35 -0.30 -0.55 8.40 8.02 3hmlB1 ALA 124 HA 0.09 0.02 0.44 -0.75 4.34 4.14 3hmlB1 ALA 124 HB3 0.02 0.04 0.18 -0.04 1.41 1.61 3hmlB1 VAL 125 H 0.15 0.68 -0.02 -0.55 8.24 8.50 3hmlB1 VAL 125 HA 0.25 0.00 0.48 -0.75 4.13 4.10 3hmlB1 VAL 125 HB 0.42 0.07 0.09 -0.04 2.12 2.66 3hmlB1 VAL 125 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 3hmlB1 VAL 125 HG23 0.28 0.01 0.02 -0.04 0.95 1.22 3hmlB1 ASP 126 H 0.26 0.78 -0.08 -0.55 8.40 8.81 3hmlB1 ASP 126 HA 0.16 -0.01 0.52 -0.75 4.63 4.55 3hmlB1 ASP 126 HB2 0.26 0.08 0.10 -0.04 2.71 3.11 3hmlB1 ASP 126 HB3 0.19 -0.08 0.03 -0.04 2.70 2.80 3hmlB1 ALA 127 H 0.21 0.52 -0.29 -0.55 8.40 8.28 3hmlB1 ALA 127 HA 0.25 -0.02 0.54 -0.75 4.34 4.35 3hmlB1 ALA 127 HB3 0.22 0.07 0.12 -0.04 1.41 1.78 3hmlB1 TYR 128 H 0.28 0.38 -0.16 -0.55 8.29 8.24 3hmlB1 TYR 128 HA 0.32 0.02 0.52 -0.75 4.56 4.67 3hmlB1 TYR 128 HB2 0.05 0.04 0.16 -0.04 3.06 3.26 3hmlB1 TYR 128 HB3 0.09 0.11 0.16 -0.04 2.98 3.30 3hmlB1 TYR 128 HD2 0.21 -0.02 0.05 -0.04 7.15 7.35 3hmlB1 TYR 128 HE2 0.15 0.00 -0.04 -0.04 6.85 6.92 3hmlB1 LEU 129 H 0.17 0.41 -0.06 -0.55 8.37 8.34 3hmlB1 LEU 129 HA -0.06 -0.00 0.39 -0.75 4.35 3.93 3hmlB1 LEU 129 HB2 -0.03 0.02 0.10 -0.04 1.64 1.68 3hmlB1 LEU 129 HB3 0.07 0.09 0.17 -0.04 1.64 1.93 3hmlB1 LEU 129 HG 0.02 0.02 -0.25 -0.04 1.64 1.39 3hmlB1 LEU 129 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3hmlB1 LEU 129 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3hmlB1 ASN 130 H 0.17 0.62 -0.12 -0.55 8.53 8.66 3hmlB1 ASN 130 HA 0.07 0.01 0.43 -0.75 4.76 4.51 3hmlB1 ASN 130 HB2 0.18 0.08 0.12 -0.04 2.88 3.22 3hmlB1 ASN 130 HB3 0.10 -0.06 0.00 -0.04 2.79 2.80 3hmlB1 ASN 130 HD21 0.12 -0.11 -0.10 -0.04 7.03 6.90 3hmlB1 ASN 130 HD22 0.13 -0.04 -0.10 -0.04 7.74 7.68 3hmlB1 PHE 131 H 0.41 0.63 -0.11 -0.55 8.34 8.71 3hmlB1 PHE 131 HA 0.02 -0.02 0.62 -0.75 4.62 4.49 3hmlB1 PHE 131 HB2 0.06 -0.00 0.13 -0.04 3.15 3.30 3hmlB1 PHE 131 HB3 0.42 0.15 0.21 -0.04 3.06 3.80 3hmlB1 PHE 131 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 3hmlB1 PHE 131 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.25 3hmlB1 PHE 131 HZ -0.02 -0.05 -0.15 -0.04 7.32 7.06 3hmlB1 ALA 132 H 0.23 0.65 -0.06 -0.55 8.40 8.68 3hmlB1 ALA 132 HA -0.13 -0.07 0.39 -0.75 4.34 3.77 3hmlB1 ALA 132 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 3hmlB1 ARG 133 H -0.02 0.37 -0.30 -0.55 8.46 7.95 3hmlB1 ARG 133 HA -0.05 0.02 0.31 -0.75 4.34 3.87 3hmlB1 ARG 133 HB2 -0.01 0.11 0.16 -0.04 1.90 2.12 3hmlB1 ARG 133 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 3hmlB1 ARG 133 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 3hmlB1 ARG 133 HG3 -0.01 0.14 -0.04 -0.04 1.67 1.73 3hmlB1 ARG 133 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 3hmlB1 ARG 133 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 3hmlB1 ARG 134 H -0.14 0.26 -0.29 -0.55 8.46 7.74 3hmlB1 ARG 134 HA -0.08 0.09 0.51 -0.75 4.34 4.12 3hmlB1 ARG 134 HB2 -0.07 0.11 0.15 -0.04 1.90 2.04 3hmlB1 ARG 134 HB3 -0.07 -0.11 0.01 -0.04 1.80 1.60 3hmlB1 ARG 134 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 3hmlB1 ARG 134 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.67 3hmlB1 ARG 134 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3hmlB1 ARG 134 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3hmlB1 ALA 135 H -0.40 0.66 0.07 -0.55 8.40 8.18 3hmlB1 ALA 135 HA -0.28 -0.05 0.37 -0.75 4.34 3.63 3hmlB1 ALA 135 HB3 -0.97 -0.05 0.03 -0.04 1.41 0.38 3hmlB1 CYS 136 H -0.19 0.01 0.17 -0.55 8.50 7.94 3hmlB1 CYS 136 HA -0.10 0.28 0.74 -0.75 4.58 4.74 3hmlB1 CYS 136 HB2 -0.22 -0.00 0.19 -0.04 2.97 2.90 3hmlB1 CYS 136 HB3 -0.13 0.09 0.18 -0.04 2.97 3.07 3hmlB1 TRP 137 H 0.03 0.27 0.18 -0.55 7.97 7.91 3hmlB1 TRP 137 HA -0.27 0.16 0.25 -0.75 4.62 4.00 3hmlB1 TRP 137 HB2 -0.33 0.03 0.01 -0.04 3.23 2.91 3hmlB1 TRP 137 HB3 -0.21 0.23 -0.08 -0.04 3.23 3.13 3hmlB1 TRP 137 HD1 -0.14 0.29 0.22 -0.04 7.22 7.56 3hmlB1 TRP 137 HE1 -0.10 0.01 0.07 -0.04 10.20 10.15 3hmlB1 TRP 137 HE3 -0.43 0.00 -0.33 -0.04 7.59 6.79 3hmlB1 TRP 137 HZ2 -0.06 0.01 -0.00 -0.04 7.44 7.34 3hmlB1 TRP 137 HZ3 -0.18 0.01 -0.10 -0.04 7.13 6.81 3hmlB1 TRP 137 HH2 -0.04 0.01 -0.04 -0.04 7.19 7.08 3hmlB1 GLN 138 H -1.50 0.10 -0.16 -0.55 8.47 6.37 3hmlB1 GLN 138 HA -1.02 0.07 0.40 -0.75 4.36 3.05 3hmlB1 GLN 138 HB2 -1.51 -0.04 0.02 -0.04 2.15 0.58 3hmlB1 GLN 138 HB3 -1.45 0.05 -0.08 -0.04 2.02 0.49 3hmlB1 GLN 138 HG2 -1.15 0.06 0.00 -0.04 2.40 1.28 3hmlB1 GLN 138 HG3 -2.36 -0.01 0.01 -0.04 2.39 -0.01 3hmlB1 GLN 138 HE21 -0.26 0.02 0.03 -0.04 6.97 6.72 3hmlB1 GLN 138 HE22 -0.35 0.03 0.02 -0.04 7.69 7.35 3hmlB1 GLU 139 H -0.46 0.16 -0.25 -0.55 8.60 7.50 3hmlB1 GLU 139 HA -0.03 0.07 0.52 -0.75 4.29 4.10 3hmlB1 GLU 139 HB2 -0.13 0.13 0.06 -0.04 2.09 2.11 3hmlB1 GLU 139 HB3 0.20 0.03 -0.05 -0.04 1.99 2.13 3hmlB1 GLU 139 HG2 0.11 0.01 -0.03 -0.04 2.34 2.39 3hmlB1 GLU 139 HG3 -0.17 -0.08 -0.00 -0.04 2.34 2.05 3hmlB1 ALA 140 H -0.16 0.45 -0.18 -0.55 8.40 7.97 3hmlB1 ALA 140 HA 0.40 0.05 0.47 -0.75 4.34 4.51 3hmlB1 ALA 140 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 3hmlB1 ALA 141 H -0.17 0.68 -0.05 -0.55 8.40 8.31 3hmlB1 ALA 141 HA -0.21 0.02 0.39 -0.75 4.34 3.79 3hmlB1 ALA 141 HB3 -0.51 0.00 0.08 -0.04 1.41 0.94 3hmlB1 CYS 142 H -0.01 0.49 -0.22 -0.55 8.50 8.22 3hmlB1 CYS 142 HA 0.15 0.03 0.60 -0.75 4.58 4.60 3hmlB1 CYS 142 HB2 0.10 0.08 0.11 -0.04 2.97 3.21 3hmlB1 CYS 142 HB3 0.12 -0.06 0.13 -0.04 2.97 3.12 3hmlB1 SER 143 H 0.25 0.43 -0.39 -0.55 8.46 8.21 3hmlB1 SER 143 HA 0.16 0.04 0.56 -0.75 4.49 4.49 3hmlB1 SER 143 HB2 0.21 -0.08 0.10 -0.04 3.95 4.14 3hmlB1 SER 143 HB3 0.30 0.02 0.10 -0.04 3.93 4.31 3hmlB1 SER 144 H 0.32 0.43 -0.28 -0.55 8.46 8.38 3hmlB1 SER 144 HA 0.28 0.06 0.50 -0.75 4.49 4.57 3hmlB1 SER 144 HB2 0.18 -0.06 0.10 -0.04 3.95 4.13 3hmlB1 SER 144 HB3 0.43 0.07 0.13 -0.04 3.93 4.51 3hmlB1 LEU 145 H 0.13 0.38 -0.50 -0.55 8.37 7.83 3hmlB1 LEU 145 HA -0.03 -0.05 0.36 -0.75 4.35 3.88 3hmlB1 LEU 145 HB2 0.07 0.18 0.17 -0.04 1.64 2.02 3hmlB1 LEU 145 HB3 0.02 0.08 0.03 -0.04 1.64 1.72 3hmlB1 LEU 145 HG -0.08 -0.04 -0.03 -0.04 1.64 1.45 3hmlB1 LEU 145 HD13 -0.00 -0.04 -0.22 -0.04 0.93 0.62 3hmlB1 LEU 145 HD23 0.03 0.02 0.09 -0.04 0.89 0.99 3hmlB1 THR 146 H -0.01 0.34 -0.42 -0.55 8.28 7.63 3hmlB1 THR 146 HA -0.59 0.06 0.50 -0.75 4.39 3.61 3hmlB1 THR 146 HB 0.25 -0.06 0.05 -0.04 4.32 4.52 3hmlB1 THR 146 HG23 0.20 0.01 -0.01 -0.04 1.22 1.39 3hmlB1 GLU 147 H -0.09 0.44 -0.33 -0.55 8.60 8.07 3hmlB1 GLU 147 HA -0.02 0.10 0.57 -0.75 4.29 4.19 3hmlB1 GLU 147 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 3hmlB1 GLU 147 HB3 0.08 0.03 0.07 -0.04 1.99 2.12 3hmlB1 GLU 147 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 3hmlB1 GLU 147 HG3 -0.03 -0.09 -0.12 -0.04 2.34 2.06 3hmlB1 LEU 148 H -0.42 0.45 -0.31 -0.55 8.37 7.55 3hmlB1 LEU 148 HA -0.15 0.03 0.58 -0.75 4.35 4.06 3hmlB1 LEU 148 HB2 -0.87 0.06 0.07 -0.04 1.64 0.85 3hmlB1 LEU 148 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.36 3hmlB1 LEU 148 HG -0.21 0.05 0.11 -0.04 1.64 1.55 3hmlB1 LEU 148 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 3hmlB1 LEU 148 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 3hmlB1 PHE 149 H -0.89 0.41 -0.16 -0.55 8.34 7.14 3hmlB1 PHE 149 HA -0.18 0.11 0.48 -0.75 4.62 4.27 3hmlB1 PHE 149 HB2 -1.71 0.01 0.08 -0.04 3.15 1.49 3hmlB1 PHE 149 HB3 -0.37 0.01 0.19 -0.04 3.06 2.84 3hmlB1 PHE 149 HD2 -0.41 0.01 0.01 -0.04 7.28 6.85 3hmlB1 PHE 149 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 3hmlB1 PHE 149 HZ -0.03 0.15 -0.01 -0.04 7.32 7.38 3hmlB1 ALA 150 H -0.09 0.18 -0.73 -0.55 8.40 7.21 3hmlB1 ALA 150 HA 0.41 0.04 0.16 -0.75 4.34 4.21 3hmlB1 ALA 150 HB3 0.21 0.03 0.05 -0.04 1.41 1.66 3hmlB1 PRO 151 HA 0.07 0.18 0.45 -0.51 4.44 4.64 3hmlB1 PRO 151 HB2 0.03 0.01 0.06 -0.04 2.28 2.33 3hmlB1 PRO 151 HB3 0.02 0.02 0.03 -0.04 2.02 2.06 3hmlB1 PRO 151 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 3hmlB1 PRO 151 HG3 0.01 -0.01 0.03 -0.04 2.03 2.03 3hmlB1 PRO 151 HD2 0.03 0.18 -0.33 -0.04 3.68 3.53 3hmlB1 PRO 151 HD3 0.01 0.12 -0.02 -0.04 3.65 3.72 3hmlB1 SER 160 HA 0.03 -0.05 0.22 -0.75 4.49 3.94 3hmlB1 SER 160 HB2 0.27 0.00 0.13 -0.04 3.95 4.32 3hmlB1 SER 160 HB3 0.46 -0.02 0.13 -0.04 3.93 4.46 3hmlB1 TRP 161 H 0.36 0.21 0.09 -0.55 7.97 8.08 3hmlB1 TRP 161 HA -0.04 0.09 0.53 -0.75 4.62 4.45 3hmlB1 TRP 161 HB2 -0.57 0.03 0.06 -0.04 3.23 2.70 3hmlB1 TRP 161 HB3 -0.20 -0.01 0.03 -0.04 3.23 3.01 3hmlB1 TRP 161 HD1 0.18 -0.05 -0.16 -0.04 7.22 7.14 3hmlB1 TRP 161 HE1 0.09 0.00 -0.10 -0.04 10.20 10.15 3hmlB1 TRP 161 HE3 -0.22 0.00 -0.03 -0.04 7.59 7.30 3hmlB1 TRP 161 HZ2 -0.53 -0.01 -0.07 -0.04 7.44 6.79 3hmlB1 TRP 161 HZ3 -0.03 -0.02 -0.05 -0.04 7.13 6.98 3hmlB1 TRP 161 HH2 -0.25 -0.04 -0.04 -0.04 7.19 6.82 3hmlB1 PRO 162 HA -0.14 0.15 0.32 -0.51 4.44 4.26 3hmlB1 PRO 162 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.16 3hmlB1 PRO 162 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 3hmlB1 PRO 162 HG2 -0.04 -0.08 -0.06 -0.04 2.03 1.82 3hmlB1 PRO 162 HG3 0.07 0.08 0.01 -0.04 2.03 2.14 3hmlB1 PRO 162 HD2 0.09 0.11 -0.04 -0.04 3.68 3.79 3hmlB1 PRO 162 HD3 -0.07 0.10 0.05 -0.04 3.65 3.69 3hmlB1 GLN 163 H -0.14 0.15 -0.19 -0.55 8.47 7.74 3hmlB1 GLN 163 HA -0.13 0.02 0.30 -0.75 4.36 3.80 3hmlB1 GLN 163 HB2 -0.15 -0.05 0.05 -0.04 2.15 1.95 3hmlB1 GLN 163 HB3 -0.34 0.09 0.06 -0.04 2.02 1.79 3hmlB1 GLN 163 HG2 -0.19 0.05 -0.23 -0.04 2.40 1.98 3hmlB1 GLN 163 HG3 -0.14 -0.06 -0.02 -0.04 2.39 2.12 3hmlB1 GLN 163 HE21 -0.13 0.00 -0.03 -0.04 6.97 6.77 3hmlB1 GLN 163 HE22 -0.11 -0.04 -0.05 -0.04 7.69 7.45 3hmlB1 HIS 164 H -0.36 0.18 -0.34 -0.55 8.41 7.33 3hmlB1 HIS 164 HA -0.41 0.03 0.36 -0.75 4.63 3.86 3hmlB1 HIS 164 HB2 -0.72 -0.00 0.13 -0.04 3.26 2.63 3hmlB1 HIS 164 HB3 -1.53 -0.04 0.01 -0.04 3.20 1.59 3hmlB1 HIS 164 HD2 -0.27 -0.01 -0.10 -0.04 6.97 6.54 3hmlB1 HIS 164 HE1 -0.34 0.10 0.01 -0.04 7.75 7.47 3hmlB1 TYR 165 H -0.29 0.71 -0.18 -0.55 8.29 7.98 3hmlB1 TYR 165 HA -0.13 0.16 0.95 -0.75 4.56 4.79 3hmlB1 TYR 165 HB2 -0.72 -0.01 0.23 -0.04 3.06 2.52 3hmlB1 TYR 165 HB3 -1.11 -0.12 0.10 -0.04 2.98 1.81 3hmlB1 TYR 165 HD2 -0.19 0.00 0.01 -0.04 7.15 6.94 3hmlB1 TYR 165 HE2 -0.69 0.13 -0.04 -0.04 6.85 6.21 3hmlB1 PRO 166 HA -0.08 0.14 0.42 -0.51 4.44 4.41 3hmlB1 PRO 166 HB2 0.03 -0.06 0.03 -0.04 2.28 2.24 3hmlB1 PRO 166 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 3hmlB1 PRO 166 HG2 0.12 -0.06 0.02 -0.04 2.03 2.07 3hmlB1 PRO 166 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 3hmlB1 PRO 166 HD2 0.11 0.07 0.19 -0.04 3.68 4.00 3hmlB1 PRO 166 HD3 -0.05 0.37 -0.16 -0.04 3.65 3.77 3hmlB1 TRP 167 H 0.00 0.04 -0.42 -0.55 7.97 7.04 3hmlB1 TRP 167 HA 0.02 0.07 0.56 -0.75 4.62 4.51 3hmlB1 TRP 167 HB2 0.01 -0.02 0.03 -0.04 3.23 3.21 3hmlB1 TRP 167 HB3 0.02 -0.03 0.05 -0.04 3.23 3.23 3hmlB1 TRP 167 HD1 0.05 0.03 0.03 -0.04 7.22 7.30 3hmlB1 TRP 167 HE1 0.05 0.09 -0.00 -0.04 10.20 10.29 3hmlB1 TRP 167 HE3 0.01 0.00 -0.35 -0.04 7.59 7.21 3hmlB1 TRP 167 HZ2 -0.34 0.01 -0.04 -0.04 7.44 7.03 3hmlB1 TRP 167 HZ3 -0.00 0.13 0.04 -0.04 7.13 7.26 3hmlB1 TRP 167 HH2 -0.11 -0.05 0.07 -0.04 7.19 7.06 3hmlB1 ILE 168 H -0.90 0.26 -0.13 -0.55 8.25 6.93 3hmlB1 ILE 168 HA -0.22 0.21 0.63 -0.75 4.18 4.04 3hmlB1 ILE 168 HB -0.42 0.14 0.06 -0.04 1.89 1.62 3hmlB1 ILE 168 HG12 -1.01 -0.03 0.01 -0.04 1.49 0.42 3hmlB1 ILE 168 HG13 -2.30 -0.09 0.06 -0.04 1.21 -1.16 3hmlB1 ILE 168 HG23 -0.10 0.00 -0.20 -0.04 0.93 0.59 3hmlB1 ILE 168 HD13 -0.31 0.00 0.00 -0.04 0.88 0.53 3hmlB1 LYS 169 H 0.05 0.56 0.39 -0.55 8.42 8.86 3hmlB1 LYS 169 HA 0.05 0.10 0.53 -0.75 4.32 4.24 3hmlB1 LYS 169 HB2 0.08 -0.07 0.25 -0.04 1.87 2.09 3hmlB1 LYS 169 HB3 0.07 -0.22 0.11 -0.04 1.79 1.71 3hmlB1 LYS 169 HG2 0.07 0.00 0.11 -0.04 1.46 1.60 3hmlB1 LYS 169 HG3 0.11 0.21 0.19 -0.04 1.46 1.92 3hmlB1 LYS 169 HD2 0.07 0.11 0.02 -0.04 1.69 1.85 3hmlB1 LYS 169 HD3 0.06 -0.13 0.04 -0.04 1.68 1.61 3hmlB1 LYS 169 HE2 0.06 -0.03 0.05 -0.04 2.99 3.03 3hmlB1 LYS 169 HE3 0.09 0.09 0.06 -0.04 2.99 3.18 3hmlB1 GLU 170 H 0.05 0.17 0.21 -0.55 8.60 8.49 3hmlB1 GLU 170 HA 0.17 0.18 0.38 -0.75 4.29 4.26 3hmlB1 GLU 170 HB2 0.06 0.00 -0.02 -0.04 2.09 2.09 3hmlB1 GLU 170 HB3 0.05 0.13 0.09 -0.04 1.99 2.21 3hmlB1 GLU 170 HG2 0.03 -0.17 0.10 -0.04 2.34 2.25 3hmlB1 GLU 170 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 3hmlB1 GLU 171 H 0.07 0.10 -0.02 -0.55 8.60 8.20 3hmlB1 GLU 171 HA 0.08 0.10 0.39 -0.75 4.29 4.10 3hmlB1 GLU 171 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 3hmlB1 GLU 171 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 3hmlB1 GLU 171 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 3hmlB1 GLU 171 HG3 0.03 -0.00 0.09 -0.04 2.34 2.41 3hmlB1 GLY 172 H 0.11 0.11 -0.16 -0.55 8.43 7.94 3hmlB1 GLY 172 HA2 0.12 0.05 0.39 -0.51 4.01 4.07 3hmlB1 GLY 172 HA3 0.10 0.16 0.23 -0.51 4.01 3.99 3hmlB1 TYR 173 H 0.25 0.22 -0.50 -0.55 8.29 7.71 3hmlB1 TYR 173 HA 0.02 0.05 0.31 -0.75 4.56 4.18 3hmlB1 TYR 173 HB2 0.02 0.06 0.03 -0.04 3.06 3.12 3hmlB1 TYR 173 HB3 0.06 0.06 0.15 -0.04 2.98 3.20 3hmlB1 TYR 173 HD2 -0.05 -0.01 -0.04 -0.04 7.15 7.02 3hmlB1 TYR 173 HE2 -0.29 0.01 -0.02 -0.04 6.85 6.51 3hmlB1 PHE 174 H 0.28 0.51 -0.19 -0.55 8.34 8.39 3hmlB1 PHE 174 HA -0.30 0.06 0.56 -0.75 4.62 4.19 3hmlB1 PHE 174 HB2 -0.00 0.00 0.09 -0.04 3.15 3.20 3hmlB1 PHE 174 HB3 0.03 0.19 0.18 -0.04 3.06 3.41 3hmlB1 PHE 174 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 3hmlB1 PHE 174 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 3hmlB1 PHE 174 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 3hmlB1 TYR 175 H 0.30 0.36 -0.13 -0.55 8.29 8.27 3hmlB1 TYR 175 HA -0.22 -0.00 0.54 -0.75 4.56 4.12 3hmlB1 TYR 175 HB2 0.09 0.04 0.12 -0.04 3.06 3.26 3hmlB1 TYR 175 HB3 0.04 0.09 0.06 -0.04 2.98 3.13 3hmlB1 TYR 175 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 3hmlB1 TYR 175 HE2 0.01 -0.01 -0.17 -0.04 6.85 6.64 3hmlB1 PHE 176 H 0.10 0.37 -0.41 -0.55 8.34 7.85 3hmlB1 PHE 176 HA -0.23 -0.01 0.59 -0.75 4.62 4.21 3hmlB1 PHE 176 HB2 -0.20 -0.01 0.09 -0.04 3.15 2.99 3hmlB1 PHE 176 HB3 -0.34 0.23 0.14 -0.04 3.06 3.04 3hmlB1 PHE 176 HD2 -0.60 0.07 -0.25 -0.04 7.28 6.47 3hmlB1 PHE 176 HE2 -1.92 -0.02 -0.10 -0.04 7.38 5.30 3hmlB1 PHE 176 HZ -0.74 -0.02 -0.07 -0.04 7.32 6.45 3hmlB1 ARG 177 H -0.37 0.36 -0.07 -0.55 8.46 7.83 3hmlB1 ARG 177 HA -0.53 0.05 0.47 -0.75 4.34 3.56 3hmlB1 ARG 177 HB2 -0.48 -0.02 0.27 -0.04 1.90 1.63 3hmlB1 ARG 177 HB3 -0.37 -0.01 -0.01 -0.04 1.80 1.37 3hmlB1 ARG 177 HG2 -0.36 -0.02 0.05 -0.04 1.67 1.31 3hmlB1 ARG 177 HG3 -0.64 -0.01 0.06 -0.04 1.67 1.03 3hmlB1 ARG 177 HD2 -0.19 0.04 0.02 -0.04 3.22 3.04 3hmlB1 ARG 177 HD3 -0.13 -0.00 0.05 -0.04 3.22 3.09 3hmlB1 SER 178 H -0.70 0.90 0.05 -0.55 8.46 8.17 3hmlB1 SER 178 HA -0.47 0.01 0.24 -0.75 4.49 3.51 3hmlB1 SER 178 HB2 -0.61 -0.07 0.07 -0.04 3.95 3.29 3hmlB1 SER 178 HB3 -0.51 -0.06 -0.01 -0.04 3.93 3.32 3hmlB1 ARG 179 H -0.62 0.29 -0.13 -0.55 8.46 7.45 3hmlB1 ARG 179 HA -0.36 -0.08 0.27 -0.75 4.34 3.42 3hmlB1 ARG 179 HB2 -0.72 0.25 0.17 -0.04 1.90 1.56 3hmlB1 ARG 179 HB3 -0.36 0.02 0.04 -0.04 1.80 1.46 3hmlB1 ARG 179 HG2 -0.15 -0.00 -0.09 -0.04 1.67 1.38 3hmlB1 ARG 179 HG3 -0.13 -0.07 -0.21 -0.04 1.67 1.22 3hmlB1 ARG 179 HD2 -0.28 0.02 0.10 -0.04 3.22 3.03 3hmlB1 ARG 179 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.95 3hmlB1 LEU 180 H -0.44 0.40 -0.32 -0.55 8.37 7.45 3hmlB1 LEU 180 HA -0.20 -0.13 0.48 -0.75 4.35 3.75 3hmlB1 LEU 180 HB2 -0.49 0.27 0.17 -0.04 1.64 1.55 3hmlB1 LEU 180 HB3 -0.27 -0.04 0.20 -0.04 1.64 1.50 3hmlB1 LEU 180 HG -0.18 -0.09 0.03 -0.04 1.64 1.36 3hmlB1 LEU 180 HD13 -0.34 0.00 0.02 -0.04 0.93 0.57 3hmlB1 LEU 180 HD23 -0.93 0.01 -0.03 -0.04 0.89 -0.09 3hmlB1 SER 181 H -0.17 0.54 0.40 -0.55 8.46 8.67 3hmlB1 SER 181 HA -0.16 0.14 0.10 -0.75 4.49 3.81 3hmlB1 SER 181 HB2 -0.10 -0.07 0.10 -0.04 3.95 3.84 3hmlB1 SER 181 HB3 -0.12 0.01 0.13 -0.04 3.93 3.91 3hmlB1 ASP 186 HA -0.08 0.05 0.20 -0.75 4.63 4.05 3hmlB1 ASP 186 HB2 -0.06 -0.00 0.18 -0.04 2.71 2.78 3hmlB1 ASP 186 HB3 -0.07 0.01 0.01 -0.04 2.70 2.61 3hmlB1 VAL 187 H -0.02 0.20 0.12 -0.55 8.24 7.99 3hmlB1 VAL 187 HA 0.03 0.14 0.98 -0.75 4.13 4.52 3hmlB1 VAL 187 HB -0.02 0.06 -0.01 -0.04 2.12 2.12 3hmlB1 VAL 187 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 3hmlB1 VAL 187 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.85 3hmlB1 GLU 188 H 0.02 0.24 -0.03 -0.55 8.60 8.28 3hmlB1 GLU 188 HA 0.04 0.06 0.40 -0.75 4.29 4.03 3hmlB1 GLU 188 HB2 0.01 0.13 -0.02 -0.04 2.09 2.16 3hmlB1 GLU 188 HB3 0.01 -0.00 0.13 -0.04 1.99 2.09 3hmlB1 GLU 188 HG2 0.00 -0.04 0.05 -0.04 2.34 2.30 3hmlB1 GLU 188 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 3hmlB1 HIS 189 H 0.16 -0.05 -1.78 -0.55 8.41 6.19 3hmlB1 HIS 189 HA 0.11 0.20 0.68 -0.75 4.63 4.85 3hmlB1 HIS 189 HB2 0.05 0.08 -0.20 -0.04 3.26 3.15 3hmlB1 HIS 189 HB3 0.14 -0.00 0.10 -0.04 3.20 3.39 3hmlB1 HIS 189 HD2 0.21 -0.08 -0.16 -0.04 6.97 6.89 3hmlB1 HIS 189 HE1 0.38 0.01 -0.05 -0.04 7.75 8.05 3hmlB1 GLY 190 H 0.21 0.30 0.09 -0.55 8.43 8.47 3hmlB1 GLY 190 HA2 0.18 0.05 0.12 -0.51 4.01 3.85 3hmlB1 GLY 190 HA3 0.18 0.13 0.32 -0.51 4.01 4.13 3hmlB1 LEU 191 H 0.12 0.15 -0.80 -0.55 8.37 7.30 3hmlB1 LEU 191 HA 0.06 0.14 0.88 -0.75 4.35 4.69 3hmlB1 LEU 191 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 3hmlB1 LEU 191 HB3 0.05 0.08 0.00 -0.04 1.64 1.74 3hmlB1 LEU 191 HG 0.04 -0.05 -0.16 -0.04 1.64 1.43 3hmlB1 LEU 191 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 3hmlB1 LEU 191 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3hmlB1 ALA 192 H 0.14 0.25 -0.14 -0.55 8.40 8.11 3hmlB1 ALA 192 HA 0.10 0.03 0.42 -0.75 4.34 4.14 3hmlB1 ALA 192 HB3 0.12 0.03 0.14 -0.04 1.41 1.66 3hmlB1 LEU 193 H 0.16 -0.06 -1.01 -0.55 8.37 6.91 3hmlB1 LEU 193 HA 0.17 0.16 0.63 -0.75 4.35 4.55 3hmlB1 LEU 193 HB2 0.28 0.06 -0.22 -0.04 1.64 1.72 3hmlB1 LEU 193 HB3 0.15 0.04 -0.16 -0.04 1.64 1.63 3hmlB1 LEU 193 HG -0.02 0.01 -0.17 -0.04 1.64 1.43 3hmlB1 LEU 193 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.97 3hmlB1 LEU 193 HD23 0.18 -0.00 -0.15 -0.04 0.89 0.87 3hmlB1 ALA 194 H 0.15 0.16 -0.17 -0.55 8.40 7.99 3hmlB1 ALA 194 HA 0.24 0.08 0.56 -0.75 4.34 4.46 3hmlB1 ALA 194 HB3 0.19 0.06 0.17 -0.04 1.41 1.78 3hmlB1 LYS 195 H 0.17 0.43 -0.07 -0.55 8.42 8.40 3hmlB1 LYS 195 HA 0.32 0.09 0.30 -0.75 4.32 4.27 3hmlB1 LYS 195 HB2 0.12 0.05 -0.00 -0.04 1.87 1.99 3hmlB1 LYS 195 HB3 0.13 -0.05 -0.01 -0.04 1.79 1.81 3hmlB1 LYS 195 HG2 0.17 0.07 0.05 -0.04 1.46 1.71 3hmlB1 LYS 195 HG3 0.13 -0.02 0.07 -0.04 1.46 1.59 3hmlB1 LYS 195 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 3hmlB1 LYS 195 HD3 0.08 0.06 -0.06 -0.04 1.68 1.72 3hmlB1 LYS 195 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.92 3hmlB1 LYS 195 HE3 0.07 0.01 -0.20 -0.04 2.99 2.83 3hmlB1 ALA 196 H 0.14 0.04 -0.73 -0.55 8.40 7.31 3hmlB1 ALA 196 HA 0.07 0.10 0.49 -0.75 4.34 4.25 3hmlB1 ALA 196 HB3 0.11 0.00 0.08 -0.04 1.41 1.57 3hmlB1 TYR 197 H 0.17 0.29 -0.38 -0.55 8.29 7.82 3hmlB1 TYR 197 HA -0.04 0.14 0.90 -0.75 4.56 4.80 3hmlB1 TYR 197 HB2 -0.11 -0.05 0.02 -0.04 3.06 2.87 3hmlB1 TYR 197 HB3 -0.06 0.20 0.13 -0.04 2.98 3.21 3hmlB1 TYR 197 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.02 3hmlB1 TYR 197 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 3hmlB1 CYS 198 H 0.03 0.75 0.01 -0.55 8.50 8.73 3hmlB1 CYS 198 HA -0.40 -0.02 0.68 -0.75 4.58 4.09 3hmlB1 CYS 198 HB2 -0.36 0.07 0.13 -0.04 2.97 2.76 3hmlB1 CYS 198 HB3 -0.48 -0.14 -0.11 -0.04 2.97 2.19 3hmlB1 ASP 199 H -0.26 0.31 -0.05 -0.55 8.40 7.85 3hmlB1 ASP 199 HA -0.14 0.24 0.64 -0.75 4.63 4.61 3hmlB1 ASP 199 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 3hmlB1 ASP 199 HB3 -0.08 0.09 -0.09 -0.04 2.70 2.59 3hmlB1 SER 200 H -0.23 0.05 -0.06 -0.55 8.46 7.67 3hmlB1 SER 200 HA -0.11 0.26 0.80 -0.75 4.49 4.68 3hmlB1 SER 200 HB2 -0.10 -0.03 0.17 -0.04 3.95 3.95 3hmlB1 SER 200 HB3 -0.11 0.16 0.03 -0.04 3.93 3.96 3hmlB1 ALA 201 H -0.09 0.22 0.10 -0.55 8.40 8.08 3hmlB1 ALA 201 HA -0.11 0.06 0.42 -0.75 4.34 3.96 3hmlB1 ALA 201 HB3 -0.05 0.07 -0.22 -0.04 1.41 1.18 3hmlB1 GLU 202 H -0.08 0.04 -0.17 -0.55 8.60 7.85 3hmlB1 GLU 202 HA -0.05 0.15 0.45 -0.75 4.29 4.09 3hmlB1 GLU 202 HB2 -0.06 0.07 0.09 -0.04 2.09 2.15 3hmlB1 GLU 202 HB3 -0.09 -0.14 0.08 -0.04 1.99 1.80 3hmlB1 GLU 202 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.21 3hmlB1 GLU 202 HG3 -0.07 0.03 -0.32 -0.04 2.34 1.94 3hmlB1 LYS 203 H -0.16 0.02 -0.18 -0.55 8.42 7.55 3hmlB1 LYS 203 HA -0.09 0.10 0.39 -0.75 4.32 3.96 3hmlB1 LYS 203 HB2 -0.30 -0.14 0.16 -0.04 1.87 1.55 3hmlB1 LYS 203 HB3 -0.33 0.07 0.02 -0.04 1.79 1.51 3hmlB1 LYS 203 HG2 -0.38 0.05 0.02 -0.04 1.46 1.10 3hmlB1 LYS 203 HG3 -0.21 -0.08 -0.00 -0.04 1.46 1.13 3hmlB1 LYS 203 HD2 -0.28 -0.09 0.08 -0.04 1.69 1.35 3hmlB1 LYS 203 HD3 -0.55 0.15 0.27 -0.04 1.68 1.51 3hmlB1 LYS 203 HE2 -0.84 -0.03 0.04 -0.04 2.99 2.12 3hmlB1 LYS 203 HE3 -0.26 -0.04 0.04 -0.04 2.99 2.69 3hmlB1 GLN 204 H -0.25 0.46 -0.17 -0.55 8.47 7.96 3hmlB1 GLN 204 HA -0.37 0.04 0.39 -0.75 4.36 3.67 3hmlB1 GLN 204 HB2 -0.23 -0.04 0.16 -0.04 2.15 2.00 3hmlB1 GLN 204 HB3 -0.25 0.00 0.00 -0.04 2.02 1.73 3hmlB1 GLN 204 HG2 -2.10 0.01 0.00 -0.04 2.40 0.27 3hmlB1 GLN 204 HG3 -0.62 0.07 -0.05 -0.04 2.39 1.75 3hmlB1 GLN 204 HE21 -0.15 0.37 -0.09 -0.04 6.97 7.05 3hmlB1 GLN 204 HE22 -0.43 0.26 -0.06 -0.04 7.69 7.42 3hmlB1 ASN 205 H -0.04 0.55 -0.00 -0.55 8.53 8.49 3hmlB1 ASN 205 HA 0.06 0.01 0.43 -0.75 4.76 4.51 3hmlB1 ASN 205 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 3hmlB1 ASN 205 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.67 3hmlB1 ASN 205 HD21 -0.01 0.37 0.10 -0.04 7.03 7.45 3hmlB1 ASN 205 HD22 -0.02 -0.12 -0.01 -0.04 7.74 7.56 3hmlB1 ARG 206 H 0.01 0.38 -0.35 -0.55 8.46 7.94 3hmlB1 ARG 206 HA 0.04 0.03 0.53 -0.75 4.34 4.18 3hmlB1 ARG 206 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 3hmlB1 ARG 206 HB3 0.04 0.08 0.11 -0.04 1.80 1.98 3hmlB1 ARG 206 HG2 0.07 -0.02 -0.13 -0.04 1.67 1.56 3hmlB1 ARG 206 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 3hmlB1 ARG 206 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 3hmlB1 ARG 206 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 3hmlB1 MET 207 H 0.11 0.76 0.09 -0.55 8.47 8.88 3hmlB1 MET 207 HA 0.15 -0.00 0.59 -0.75 4.52 4.51 3hmlB1 MET 207 HB2 0.25 0.04 0.13 -0.04 2.15 2.53 3hmlB1 MET 207 HB3 0.50 0.08 0.14 -0.04 2.03 2.70 3hmlB1 MET 207 HG2 0.33 -0.04 0.02 -0.04 2.63 2.89 3hmlB1 MET 207 HG3 0.20 0.00 -0.07 -0.04 2.56 2.65 3hmlB1 MET 207 HE3 0.20 -0.00 -0.01 -0.04 2.10 2.24 3hmlB1 LEU 208 H 0.18 0.57 -0.16 -0.55 8.37 8.41 3hmlB1 LEU 208 HA 0.11 0.03 0.40 -0.75 4.35 4.15 3hmlB1 LEU 208 HB2 0.12 0.14 0.12 -0.04 1.64 1.98 3hmlB1 LEU 208 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 3hmlB1 LEU 208 HG 0.30 -0.00 -0.04 -0.04 1.64 1.85 3hmlB1 LEU 208 HD13 0.19 -0.02 -0.12 -0.04 0.93 0.94 3hmlB1 LEU 208 HD23 0.05 -0.03 -0.20 -0.04 0.89 0.67 3hmlB1 GLU 209 H 0.07 0.34 -0.32 -0.55 8.60 8.15 3hmlB1 GLU 209 HA 0.03 0.03 0.56 -0.75 4.29 4.15 3hmlB1 GLU 209 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 3hmlB1 GLU 209 HB3 0.03 0.13 0.22 -0.04 1.99 2.33 3hmlB1 GLU 209 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 3hmlB1 GLU 209 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.13 3hmlB1 ILE 210 H 0.05 0.65 0.04 -0.55 8.25 8.44 3hmlB1 ILE 210 HA -0.10 0.01 0.59 -0.75 4.18 3.91 3hmlB1 ILE 210 HB 0.09 0.07 0.22 -0.04 1.89 2.24 3hmlB1 ILE 210 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.34 3hmlB1 ILE 210 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 3hmlB1 ILE 210 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 3hmlB1 ILE 210 HD13 0.22 -0.01 -0.06 -0.04 0.88 0.99 3hmlB1 LEU 211 H 0.09 0.60 -0.21 -0.55 8.37 8.31 3hmlB1 LEU 211 HA 0.10 0.02 0.47 -0.75 4.35 4.17 3hmlB1 LEU 211 HB2 0.10 0.14 0.15 -0.04 1.64 1.99 3hmlB1 LEU 211 HB3 0.11 0.11 0.10 -0.04 1.64 1.92 3hmlB1 LEU 211 HG 0.20 -0.05 -0.03 -0.04 1.64 1.72 3hmlB1 LEU 211 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.96 3hmlB1 LEU 211 HD23 0.15 -0.00 0.02 -0.04 0.89 1.02 3hmlB1 GLN 212 H 0.07 0.45 -0.18 -0.55 8.47 8.26 3hmlB1 GLN 212 HA 0.03 0.02 0.47 -0.75 4.36 4.13 3hmlB1 GLN 212 HB2 0.01 0.17 0.20 -0.04 2.15 2.49 3hmlB1 GLN 212 HB3 0.01 0.07 0.17 -0.04 2.02 2.23 3hmlB1 GLN 212 HG2 -0.13 -0.01 0.01 -0.04 2.40 2.23 3hmlB1 GLN 212 HG3 -0.10 -0.04 -0.09 -0.04 2.39 2.11 3hmlB1 GLN 212 HE21 -0.40 0.04 0.01 -0.04 6.97 6.59 3hmlB1 GLN 212 HE22 -0.24 -0.05 0.00 -0.04 7.69 7.36 3hmlB1 PHE 213 H 0.13 0.63 -0.09 -0.55 8.34 8.45 3hmlB1 PHE 213 HA -0.08 -0.04 0.49 -0.75 4.62 4.25 3hmlB1 PHE 213 HB2 -0.14 -0.00 0.16 -0.04 3.15 3.13 3hmlB1 PHE 213 HB3 -0.20 0.35 0.26 -0.04 3.06 3.44 3hmlB1 PHE 213 HD2 -0.28 0.04 0.02 -0.04 7.28 7.03 3hmlB1 PHE 213 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.17 3hmlB1 PHE 213 HZ 0.13 0.19 -0.26 -0.04 7.32 7.34 3hmlB1 LYS 214 H -0.00 0.54 -0.13 -0.55 8.42 8.28 3hmlB1 LYS 214 HA -0.56 -0.01 0.59 -0.75 4.32 3.59 3hmlB1 LYS 214 HB2 -0.07 0.08 0.22 -0.04 1.87 2.06 3hmlB1 LYS 214 HB3 -0.02 0.20 0.20 -0.04 1.79 2.14 3hmlB1 LYS 214 HG2 -0.08 0.36 0.16 -0.04 1.46 1.86 3hmlB1 LYS 214 HG3 -0.09 -0.09 -0.03 -0.04 1.46 1.20 3hmlB1 LYS 214 HD2 -0.64 -0.08 0.16 -0.04 1.69 1.09 3hmlB1 LYS 214 HD3 -1.03 0.00 0.03 -0.04 1.68 0.64 3hmlB1 LYS 214 HE2 -0.19 -0.07 0.01 -0.04 2.99 2.70 3hmlB1 LYS 214 HE3 -0.72 -0.04 0.00 -0.04 2.99 2.19 3hmlB1 LEU 215 H 0.01 0.57 -0.04 -0.55 8.37 8.36 3hmlB1 LEU 215 HA 0.08 -0.03 0.66 -0.75 4.35 4.31 3hmlB1 LEU 215 HB2 0.07 0.14 0.19 -0.04 1.64 1.99 3hmlB1 LEU 215 HB3 0.17 0.04 0.02 -0.04 1.64 1.83 3hmlB1 LEU 215 HG 0.20 0.12 0.05 -0.04 1.64 1.97 3hmlB1 LEU 215 HD13 0.25 -0.02 -0.10 -0.04 0.93 1.01 3hmlB1 LEU 215 HD23 0.44 -0.02 -0.08 -0.04 0.89 1.19 3hmlB1 ASP 216 H -0.06 0.58 -0.13 -0.55 8.40 8.25 3hmlB1 ASP 216 HA 0.04 0.01 0.55 -0.75 4.63 4.48 3hmlB1 ASP 216 HB2 -0.07 0.20 0.18 -0.04 2.71 2.98 3hmlB1 ASP 216 HB3 -0.01 -0.09 0.00 -0.04 2.70 2.56 3hmlB1 ILE 217 H -0.21 0.49 -0.13 -0.55 8.25 7.85 3hmlB1 ILE 217 HA -0.08 -0.02 0.59 -0.75 4.18 3.92 3hmlB1 ILE 217 HB -0.33 0.22 0.22 -0.04 1.89 1.95 3hmlB1 ILE 217 HG12 -0.24 0.03 0.12 -0.04 1.49 1.36 3hmlB1 ILE 217 HG13 -0.53 0.13 0.12 -0.04 1.21 0.89 3hmlB1 ILE 217 HG23 -0.11 -0.04 -0.21 -0.04 0.93 0.53 3hmlB1 ILE 217 HD13 -0.91 -0.03 -0.02 -0.04 0.88 -0.12 3hmlB1 LEU 218 H -0.10 0.42 -0.18 -0.55 8.37 7.96 3hmlB1 LEU 218 HA -0.19 0.03 0.45 -0.75 4.35 3.89 3hmlB1 LEU 218 HB2 -0.13 0.11 0.21 -0.04 1.64 1.79 3hmlB1 LEU 218 HB3 -0.39 -0.07 0.09 -0.04 1.64 1.23 3hmlB1 LEU 218 HG -0.22 0.28 0.14 -0.04 1.64 1.80 3hmlB1 LEU 218 HD13 -0.42 -0.02 0.03 -0.04 0.93 0.48 3hmlB1 LEU 218 HD23 -0.51 -0.02 -0.02 -0.04 0.89 0.29 3hmlB1 TRP 219 H 0.26 0.59 -0.04 -0.55 7.97 8.22 3hmlB1 TRP 219 HA 0.10 -0.01 0.55 -0.75 4.62 4.51 3hmlB1 TRP 219 HB2 0.06 0.22 0.19 -0.04 3.23 3.66 3hmlB1 TRP 219 HB3 0.03 0.04 0.15 -0.04 3.23 3.41 3hmlB1 TRP 219 HD1 0.10 -0.02 -0.13 -0.04 7.22 7.12 3hmlB1 TRP 219 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 3hmlB1 TRP 219 HE3 0.17 0.06 -0.08 -0.04 7.59 7.70 3hmlB1 TRP 219 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.29 3hmlB1 TRP 219 HZ3 0.22 0.15 -0.22 -0.04 7.13 7.23 3hmlB1 TRP 219 HH2 0.12 0.12 -0.37 -0.04 7.19 7.01 3hmlB1 SER 220 H 0.17 0.77 -0.06 -0.55 8.46 8.79 3hmlB1 SER 220 HA 0.12 -0.03 0.46 -0.75 4.49 4.28 3hmlB1 SER 220 HB2 0.03 0.13 0.20 -0.04 3.95 4.27 3hmlB1 SER 220 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 3hmlB1 MET 221 H -0.05 0.60 -0.14 -0.55 8.47 8.33 3hmlB1 MET 221 HA -0.10 -0.06 0.54 -0.75 4.52 4.15 3hmlB1 MET 221 HB2 -0.11 0.20 0.19 -0.04 2.15 2.38 3hmlB1 MET 221 HB3 -0.11 -0.08 0.02 -0.04 2.03 1.82 3hmlB1 MET 221 HG2 -0.05 -0.09 0.13 -0.04 2.63 2.58 3hmlB1 MET 221 HG3 -0.07 0.19 0.15 -0.04 2.56 2.79 3hmlB1 MET 221 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.91 3hmlB1 LEU 222 H -0.22 0.50 -0.17 -0.55 8.37 7.93 3hmlB1 LEU 222 HA -0.41 0.00 0.46 -0.75 4.35 3.65 3hmlB1 LEU 222 HB2 -1.01 0.18 0.18 -0.04 1.64 0.95 3hmlB1 LEU 222 HB3 -1.10 -0.16 0.09 -0.04 1.64 0.43 3hmlB1 LEU 222 HG -0.10 0.07 0.05 -0.04 1.64 1.61 3hmlB1 LEU 222 HD13 -0.28 -0.02 0.03 -0.04 0.93 0.62 3hmlB1 LEU 222 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.85 3hmlB1 ASP 223 H -0.16 0.53 -0.05 -0.55 8.40 8.18 3hmlB1 ASP 223 HA 0.06 0.00 0.67 -0.75 4.63 4.60 3hmlB1 ASP 223 HB2 0.05 0.09 0.21 -0.04 2.71 3.02 3hmlB1 ASP 223 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.64 3hmlB1 ALA 224 H -0.13 0.68 -0.10 -0.55 8.40 8.31 3hmlB1 ALA 224 HA -0.17 0.02 0.46 -0.75 4.34 3.90 3hmlB1 ALA 224 HB3 -0.20 0.03 0.06 -0.04 1.41 1.26 3hmlB1 MET 225 H -0.29 0.46 -0.16 -0.55 8.47 7.93 3hmlB1 MET 225 HA -0.41 0.03 0.52 -0.75 4.52 3.91 3hmlB1 MET 225 HB2 -0.90 0.05 0.08 -0.04 2.15 1.34 3hmlB1 MET 225 HB3 -0.25 -0.03 -0.00 -0.04 2.03 1.71 3hmlB1 MET 225 HG2 -0.07 -0.06 -0.01 -0.04 2.63 2.45 3hmlB1 MET 225 HG3 -0.22 0.40 0.07 -0.04 2.56 2.77 3hmlB1 MET 225 HE3 -0.11 -0.01 -0.12 -0.04 2.10 1.82 3hmlB1 THR 226 H -0.30 0.70 -0.04 -0.55 8.28 8.09 3hmlB1 THR 226 HA 0.20 -0.04 0.52 -0.75 4.39 4.31 3hmlB1 THR 226 HB 0.02 0.20 0.26 -0.04 4.32 4.75 3hmlB1 THR 226 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.14 3hmlB1 MET 227 H -0.10 0.61 -0.08 -0.55 8.47 8.35 3hmlB1 MET 227 HA -0.07 0.00 0.31 -0.75 4.52 4.01 3hmlB1 MET 227 HB2 -0.15 0.08 0.11 -0.04 2.15 2.15 3hmlB1 MET 227 HB3 -0.13 0.15 -0.06 -0.04 2.03 1.95 3hmlB1 MET 227 HG2 -0.04 0.03 0.07 -0.04 2.63 2.65 3hmlB1 MET 227 HG3 -0.06 -0.05 0.02 -0.04 2.56 2.43 3hmlB1 MET 227 HE3 -0.04 0.04 0.03 -0.04 2.10 2.08 3hmlB1 ALA 228 H -0.31 0.32 -0.45 -0.55 8.40 7.43 3hmlB1 ALA 228 HA -0.22 0.08 0.35 -0.75 4.34 3.80 3hmlB1 ALA 228 HB3 -0.71 0.01 0.10 -0.04 1.41 0.76 3hmlB1 TYR 229 H -0.11 0.45 0.11 -0.55 8.29 8.18 3hmlB1 TYR 229 HA 0.04 0.17 0.65 -0.75 4.56 4.66 3hmlB1 TYR 229 HB2 0.24 0.07 -0.02 -0.04 3.06 3.31 3hmlB1 TYR 229 HB3 0.11 -0.12 -0.09 -0.04 2.98 2.83 3hmlB1 TYR 229 HD2 0.07 0.02 -0.09 -0.04 7.15 7.12 3hmlB1 TYR 229 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 3hmlB1 ALA 230 H 0.14 0.43 0.25 -0.55 8.40 8.68 3hmlB1 ALA 230 HA 0.08 0.16 0.95 -0.75 4.34 4.78 3hmlB1 ALA 230 HB3 0.14 -0.00 0.10 -0.04 1.41 1.61 3hmlB1 LEU 231 H 0.01 0.14 -0.12 -0.55 8.37 7.86 3hmlB1 LEU 231 HA -0.01 0.24 0.82 -0.75 4.35 4.65 3hmlB1 LEU 231 HB2 -0.05 0.04 0.02 -0.04 1.64 1.61 3hmlB1 LEU 231 HB3 -0.04 0.00 0.08 -0.04 1.64 1.64 3hmlB1 LEU 231 HG 0.03 -0.05 -0.31 -0.04 1.64 1.27 3hmlB1 LEU 231 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3hmlB1 LEU 231 HD23 0.01 0.05 -0.12 -0.04 0.89 0.79 3hmlB1 GLN 232 H -0.01 -0.01 -0.39 -0.55 8.47 7.51 3hmlB1 GLN 232 HA -0.03 0.14 0.27 -0.75 4.36 3.98 3hmlB1 GLN 232 HB2 -0.03 0.09 0.18 -0.04 2.15 2.35 3hmlB1 GLN 232 HB3 -0.00 -0.02 0.17 -0.04 2.02 2.12 3hmlB1 GLN 232 HG2 -0.00 0.04 -0.34 -0.04 2.40 2.05 3hmlB1 GLN 232 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.27 3hmlB1 GLN 232 HE21 0.04 0.13 -0.13 -0.04 6.97 6.97 3hmlB1 GLN 232 HE22 0.01 0.02 -0.20 -0.04 7.69 7.49 3hmlB1 ARG 233 H -0.16 0.51 -0.12 -0.55 8.46 8.13 3hmlB1 ARG 233 HA -0.92 0.13 0.77 -0.75 4.34 3.56 3hmlB1 ARG 233 HB2 -0.19 -0.03 0.13 -0.04 1.90 1.77 3hmlB1 ARG 233 HB3 -0.35 -0.11 0.14 -0.04 1.80 1.43 3hmlB1 ARG 233 HG2 -0.45 0.01 -0.08 -0.04 1.67 1.12 3hmlB1 ARG 233 HG3 -0.20 0.24 -0.41 -0.04 1.67 1.26 3hmlB1 ARG 233 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 3hmlB1 ARG 233 HD3 -0.08 -0.06 -0.01 -0.04 3.22 3.03 3hmlB1 PRO 234 HA -0.15 0.02 0.45 -0.51 4.44 4.25 3hmlB1 PRO 234 HB2 0.25 0.06 0.04 -0.04 2.28 2.59 3hmlB1 PRO 234 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.08 3hmlB1 PRO 234 HG2 0.16 0.04 -0.08 -0.04 2.03 2.10 3hmlB1 PRO 234 HG3 0.11 0.06 0.01 -0.04 2.03 2.17 3hmlB1 PRO 234 HD2 -0.07 0.24 -0.37 -0.04 3.68 3.44 3hmlB1 PRO 234 HD3 -0.05 0.23 0.07 -0.04 3.65 3.85 3hmlB1 PRO 235 HA -0.25 0.00 0.45 -0.51 4.44 4.13 3hmlB1 PRO 235 HB2 0.14 -0.00 0.06 -0.04 2.28 2.44 3hmlB1 PRO 235 HB3 -0.50 0.02 0.13 -0.04 2.02 1.62 3hmlB1 PRO 235 HG2 -0.15 0.01 0.17 -0.04 2.03 2.02 3hmlB1 PRO 235 HG3 -0.24 -0.01 0.17 -0.04 2.03 1.91 3hmlB1 PRO 235 HD2 -0.18 0.12 0.24 -0.04 3.68 3.82 3hmlB1 PRO 235 HD3 -0.26 0.13 0.23 -0.04 3.65 3.71 3hmlB1 TYR 236 H -0.27 0.11 0.21 -0.55 8.29 7.79 3hmlB1 TYR 236 HA 0.02 -0.03 0.35 -0.75 4.56 4.15 3hmlB1 TYR 236 HB2 0.08 0.22 -0.03 -0.04 3.06 3.29 3hmlB1 TYR 236 HB3 0.03 -0.04 0.13 -0.04 2.98 3.06 3hmlB1 TYR 236 HD2 0.11 0.03 -0.12 -0.04 7.15 7.13 3hmlB1 TYR 236 HE2 0.15 -0.01 -0.07 -0.04 6.85 6.88 3hmlB1 HIS 237 H 0.24 0.35 -0.19 -0.55 8.41 8.26 3hmlB1 HIS 237 HA 0.08 0.26 0.31 -0.75 4.63 4.52 3hmlB1 HIS 237 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 3hmlB1 HIS 237 HB3 0.04 0.13 0.01 -0.04 3.20 3.33 3hmlB1 HIS 237 HD2 0.02 0.01 -0.07 -0.04 6.97 6.89 3hmlB1 HIS 237 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 3hmlB1 THR 238 H -0.40 -0.04 -0.42 -0.55 8.28 6.87 3hmlB1 THR 238 HA -0.15 0.14 0.40 -0.75 4.39 4.02 3hmlB1 THR 238 HB -0.10 0.01 0.08 -0.04 4.32 4.27 3hmlB1 THR 238 HG23 -0.41 0.00 0.00 -0.04 1.22 0.78 3hmlB1 VAL 239 H 0.02 0.51 -0.29 -0.55 8.24 7.93 3hmlB1 VAL 239 HA 0.00 0.12 0.78 -0.75 4.13 4.28 3hmlB1 VAL 239 HB 0.08 0.10 0.11 -0.04 2.12 2.37 3hmlB1 VAL 239 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 3hmlB1 VAL 239 HG23 0.05 -0.04 -0.10 -0.04 0.95 0.82 3hmlB1 THR 240 H 0.06 0.55 0.19 -0.55 8.28 8.54 3hmlB1 THR 240 HA 0.01 0.10 0.79 -0.75 4.39 4.54 3hmlB1 THR 240 HB 0.03 0.20 -0.12 -0.04 4.32 4.39 3hmlB1 THR 240 HG23 -0.02 -0.13 0.06 -0.04 1.22 1.09 3hmlB1 ASP 241 H 0.01 0.09 0.14 -0.55 8.40 8.10 3hmlB1 ASP 241 HA 0.05 0.20 0.66 -0.75 4.63 4.78 3hmlB1 ASP 241 HB2 0.01 -0.04 0.06 -0.04 2.71 2.69 3hmlB1 ASP 241 HB3 0.02 -0.00 0.10 -0.04 2.70 2.78 3hmlB1 LYS 242 H -0.01 -0.00 -0.12 -0.55 8.42 7.73 3hmlB1 LYS 242 HA -0.06 0.12 0.68 -0.75 4.32 4.30 3hmlB1 LYS 242 HB2 -0.07 -0.00 -0.04 -0.04 1.87 1.71 3hmlB1 LYS 242 HB3 -0.11 0.08 0.03 -0.04 1.79 1.75 3hmlB1 LYS 242 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.37 3hmlB1 LYS 242 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.25 3hmlB1 LYS 242 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3hmlB1 LYS 242 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 3hmlB1 LYS 242 HE2 -0.08 0.07 -0.02 -0.04 2.99 2.91 3hmlB1 LYS 242 HE3 -0.07 0.00 0.00 -0.04 2.99 2.89 3hmlB1 ALA 243 H -0.23 0.09 0.11 -0.55 8.40 7.83 3hmlB1 ALA 243 HA -0.73 0.07 0.57 -0.75 4.34 3.50 3hmlB1 ALA 243 HB3 -0.97 0.02 0.08 -0.04 1.41 0.49 3hmlB1 ALA 244 H -0.36 0.05 0.16 -0.55 8.40 7.70 3hmlB1 ALA 244 HA -0.25 0.24 0.92 -0.75 4.34 4.50 3hmlB1 ALA 244 HB3 -0.06 -0.00 -0.10 -0.04 1.41 1.21 3hmlB1 TRP 245 H -0.30 -0.04 0.08 -0.55 7.97 7.16 3hmlB1 TRP 245 HA 0.24 0.02 0.52 -0.75 4.62 4.64 3hmlB1 TRP 245 HB2 0.04 0.02 0.19 -0.04 3.23 3.44 3hmlB1 TRP 245 HB3 0.11 -0.07 0.17 -0.04 3.23 3.40 3hmlB1 TRP 245 HD1 -0.12 0.31 -0.25 -0.04 7.22 7.12 3hmlB1 TRP 245 HE1 -0.03 0.29 -0.17 -0.04 10.20 10.26 3hmlB1 TRP 245 HE3 0.05 -0.01 0.11 -0.04 7.59 7.69 3hmlB1 TRP 245 HZ2 0.02 0.06 -0.04 -0.04 7.44 7.43 3hmlB1 TRP 245 HZ3 -0.00 0.09 0.03 -0.04 7.13 7.21 3hmlB1 TRP 245 HH2 0.01 0.02 0.01 -0.04 7.19 7.18 3hmlB1 HIS 246 H 0.54 0.02 0.18 -0.55 8.41 8.60 3hmlB1 HIS 246 HA 0.09 0.14 0.67 -0.75 4.63 4.78 3hmlB1 HIS 246 HB2 0.10 -0.03 0.14 -0.04 3.26 3.43 3hmlB1 HIS 246 HB3 0.13 0.02 0.15 -0.04 3.20 3.45 3hmlB1 HIS 246 HD2 0.11 0.10 0.05 -0.04 6.97 7.18 3hmlB1 HIS 246 HE1 0.06 -0.03 0.03 -0.04 7.75 7.77 3hmlB1 THR 247 H 0.11 0.09 0.12 -0.55 8.28 8.05 3hmlB1 THR 247 HA 0.01 0.28 0.70 -0.75 4.39 4.63 3hmlB1 THR 247 HB 0.07 0.02 0.03 -0.04 4.32 4.40 3hmlB1 THR 247 HG23 0.06 0.06 -0.20 -0.04 1.22 1.10 3hmlB1 THR 248 H 0.11 0.10 -0.03 -0.55 8.28 7.90 3hmlB1 THR 248 HA 0.09 0.27 0.98 -0.75 4.39 4.98 3hmlB1 THR 248 HB 0.18 -0.06 -0.02 -0.04 4.32 4.38 3hmlB1 THR 248 HG23 0.09 0.03 -0.24 -0.04 1.22 1.07 3hmlB1 ARG 249 H 0.12 0.25 0.07 -0.55 8.46 8.36 3hmlB1 ARG 249 HA 0.18 0.07 0.69 -0.75 4.34 4.53 3hmlB1 ARG 249 HB2 0.10 0.02 0.20 -0.04 1.90 2.17 3hmlB1 ARG 249 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 3hmlB1 ARG 249 HG2 0.25 0.02 0.01 -0.04 1.67 1.90 3hmlB1 ARG 249 HG3 0.19 0.06 0.03 -0.04 1.67 1.91 3hmlB1 ARG 249 HD2 0.06 -0.01 0.00 -0.04 3.22 3.23 3hmlB1 ARG 249 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.22 3hmlB1 LEU 250 H 0.17 0.24 0.08 -0.55 8.37 8.31 3hmlB1 LEU 250 HA 0.09 0.16 0.12 -0.75 4.35 3.97 3hmlB1 LEU 250 HB2 0.10 -0.05 0.12 -0.04 1.64 1.77 3hmlB1 LEU 250 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 3hmlB1 LEU 250 HG 0.20 0.15 0.03 -0.04 1.64 1.98 3hmlB1 LEU 250 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3hmlB1 LEU 250 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 3hmlB1 VAL 251 H 0.08 0.05 -0.09 -0.55 8.24 7.73 3hmlB1 VAL 251 HA 0.04 0.16 0.46 -0.75 4.13 4.05 3hmlB1 VAL 251 HB 0.04 0.05 0.09 -0.04 2.12 2.25 3hmlB1 VAL 251 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 3hmlB1 VAL 251 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.87 3hmlB1 LEU 252 H 0.06 0.11 -0.46 -0.55 8.37 7.53 3hmlB1 LEU 252 HA 0.03 0.20 0.82 -0.75 4.35 4.64 3hmlB1 LEU 252 HB2 0.05 0.01 0.00 -0.04 1.64 1.66 3hmlB1 LEU 252 HB3 0.03 0.02 0.01 -0.04 1.64 1.65 3hmlB1 LEU 252 HG 0.05 -0.11 -0.13 -0.04 1.64 1.40 3hmlB1 LEU 252 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 3hmlB1 LEU 252 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 3hmlB1 GLU 253 H 0.06 0.41 -0.06 -0.55 8.60 8.45 3hmlB1 GLU 253 HA 0.04 0.19 0.52 -0.75 4.29 4.29 3hmlB1 GLU 253 HB2 0.07 0.06 0.04 -0.04 2.09 2.21 3hmlB1 GLU 253 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 3hmlB1 GLU 253 HG2 0.04 0.03 -0.04 -0.04 2.34 2.33 3hmlB1 GLU 253 HG3 0.05 -0.05 -0.22 -0.04 2.34 2.07