============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 19 0.900 -14.014 25.227 24.544 -99.200 -91.000 TYR 22 0.840 -9.736 26.111 30.972 -99.200 -91.000 TYR 26 0.840 -4.681 27.946 33.539 -99.200 -91.000 TYR 30 0.840 0.067 19.827 42.136 -99.200 -91.000 TYR 32 0.840 -1.007 30.076 37.543 -99.200 -91.000 TYR 37 0.840 7.949 23.668 33.336 -99.200 -91.000 TYR 44 0.840 1.728 31.479 21.412 -99.200 -91.000 TRP 45 1.040 0.879 27.659 24.655 -99.200 -91.000 TRP6 45 1.020 1.633 26.380 26.467 -99.200 -91.000 HIS 57 0.900 -13.285 41.692 24.500 -99.200 -91.000 PHE 67 1.000 5.226 37.226 33.101 -99.200 -91.000 HIS 73 0.900 16.808 36.948 32.432 -99.200 -91.000 HIS 84 0.900 11.266 30.590 36.649 -99.200 -91.000 HIS 87 0.900 15.266 27.361 25.759 -99.200 -91.000 TYR 90 0.840 10.142 29.155 28.093 -99.200 -91.000 TYR 101 0.840 -1.867 42.102 24.547 -99.200 -91.000 HIS 105 0.900 10.310 48.924 18.865 -99.200 -91.000 TYR 115 0.840 19.011 34.870 23.995 -99.200 -91.000 PHE 126 1.000 19.581 29.812 15.005 -99.200 -91.000 TRP 131 1.040 23.069 26.776 30.897 -99.200 -91.000 TRP6 131 1.020 25.114 26.672 32.052 -99.200 -91.000 PHE 138 1.000 15.795 24.447 21.486 -99.200 -91.000 PHE 140 1.000 8.408 27.767 14.422 -99.200 -91.000 PHE 163 1.000 21.297 21.354 12.655 -99.200 -91.000 PHE 170 1.000 12.690 5.769 6.879 -99.200 -91.000 PHE 174 1.000 12.132 18.322 7.457 -99.200 -91.000 HIS 183 0.900 7.646 14.191 17.869 -99.200 -91.000 TYR 188 0.840 3.780 23.595 14.279 -99.200 -91.000 PHE 193 1.000 14.951 26.979 9.136 -99.200 -91.000 HIS 201 0.900 12.807 25.565 -3.249 -99.200 -91.000 TRP 210 1.040 1.655 7.107 2.564 -99.200 -91.000 TRP6 210 1.020 3.467 5.669 2.881 -99.200 -91.000 TRP 211 1.040 6.109 9.384 8.697 -99.200 -91.000 TRP6 211 1.020 5.654 10.714 10.606 -99.200 -91.000 TYR 234 0.840 2.408 14.423 19.399 -99.200 -91.000 TRP 236 1.040 -1.130 23.588 15.857 -99.200 -91.000 TRP6 236 1.020 -2.354 24.772 14.249 -99.200 -91.000 TRP 237 1.040 2.761 20.654 17.137 -99.200 -91.000 TRP6 237 1.020 3.589 19.481 18.992 -99.200 -91.000 HIS 249 0.900 -5.676 17.570 -0.862 -99.200 -91.000 TRP 250 1.040 -3.069 13.999 -0.095 -99.200 -91.000 TRP6 250 1.020 -0.811 13.530 -0.555 -99.200 -91.000 PHE 259 1.000 -9.000 12.524 18.817 -99.200 -91.000 PHE 271 1.000 -11.352 22.468 22.251 -99.200 -91.000 PHE 282 1.000 0.810 22.130 24.350 -99.200 -91.000 HIS 283 0.900 -3.218 19.251 25.547 -99.200 -91.000 PHE 286 1.000 -0.614 23.761 19.978 -99.200 -91.000 PHE 306 1.000 5.344 33.452 11.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hxbB1 GLN 5 HA -0.02 -0.04 0.18 -0.75 4.36 3.73 3hxbB1 LYS 6 H -0.03 0.09 0.03 -0.55 8.42 7.96 3hxbB1 LYS 6 HA -0.01 0.02 0.60 -0.75 4.32 4.19 3hxbB1 LYS 6 HB2 -0.02 0.05 -0.10 -0.04 1.87 1.76 3hxbB1 LYS 6 HB3 -0.00 -0.07 -0.18 -0.04 1.79 1.49 3hxbB1 LYS 6 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 3hxbB1 LYS 6 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 3hxbB1 LYS 6 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3hxbB1 LYS 6 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 3hxbB1 LYS 6 HE2 0.01 -0.09 0.04 -0.04 2.99 2.91 3hxbB1 LYS 6 HE3 -0.00 0.00 0.11 -0.04 2.99 3.06 3hxbB1 ASP 7 H 0.00 0.28 0.24 -0.55 8.40 8.38 3hxbB1 ASP 7 HA -0.00 0.09 0.73 -0.75 4.63 4.69 3hxbB1 ASP 7 HB2 -0.02 0.12 -0.41 -0.04 2.71 2.36 3hxbB1 ASP 7 HB3 0.00 0.01 -0.08 -0.04 2.70 2.60 3hxbB1 VAL 8 H 0.08 0.10 0.16 -0.55 8.24 8.03 3hxbB1 VAL 8 HA 0.05 0.13 0.75 -0.75 4.13 4.31 3hxbB1 VAL 8 HB 0.08 0.05 0.04 -0.04 2.12 2.24 3hxbB1 VAL 8 HG13 0.12 -0.00 0.01 -0.04 0.97 1.06 3hxbB1 VAL 8 HG23 0.31 -0.02 -0.11 -0.04 0.95 1.10 3hxbB1 THR 9 H 0.03 0.19 0.12 -0.55 8.28 8.08 3hxbB1 THR 9 HA 0.04 0.15 0.89 -0.75 4.39 4.72 3hxbB1 THR 9 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 3hxbB1 THR 9 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 3hxbB1 ILE 10 H 0.04 0.18 0.08 -0.55 8.25 8.00 3hxbB1 ILE 10 HA -0.02 0.05 0.59 -0.75 4.18 4.05 3hxbB1 ILE 10 HB 0.03 0.00 0.08 -0.04 1.89 1.96 3hxbB1 ILE 10 HG12 -0.09 0.00 0.01 -0.04 1.49 1.37 3hxbB1 ILE 10 HG13 0.09 -0.10 -0.04 -0.04 1.21 1.13 3hxbB1 ILE 10 HG23 -0.03 0.06 -0.01 -0.04 0.93 0.91 3hxbB1 ILE 10 HD13 0.13 0.03 0.01 -0.04 0.88 1.01 3hxbB1 LYS 11 H -0.03 0.12 0.18 -0.55 8.42 8.14 3hxbB1 LYS 11 HA -0.01 0.16 0.67 -0.75 4.32 4.39 3hxbB1 SER 12 H -0.01 0.14 0.15 -0.55 8.46 8.20 3hxbB1 SER 12 HA -0.00 0.15 0.27 -0.75 4.49 4.15 3hxbB1 ASP 13 H -0.02 -0.06 -0.44 -0.55 8.40 7.34 3hxbB1 ASP 13 HA -0.02 0.22 0.66 -0.75 4.63 4.74 3hxbB1 ALA 14 H -0.02 0.30 -0.29 -0.55 8.40 7.84 3hxbB1 ALA 14 HA -0.05 0.07 0.71 -0.75 4.34 4.32 3hxbB1 ALA 14 HB3 -0.05 0.01 0.17 -0.04 1.41 1.50 3hxbB1 PRO 15 HA -0.03 -0.02 0.40 -0.51 4.44 4.28 3hxbB1 PRO 15 HB2 -0.05 0.23 0.04 -0.04 2.28 2.46 3hxbB1 PRO 15 HB3 -0.05 -0.08 0.09 -0.04 2.02 1.94 3hxbB1 PRO 15 HG2 -0.09 0.12 0.05 -0.04 2.03 2.06 3hxbB1 PRO 15 HG3 -0.07 -0.08 0.08 -0.04 2.03 1.92 3hxbB1 PRO 15 HD2 -0.07 0.20 0.28 -0.04 3.68 4.04 3hxbB1 PRO 15 HD3 -0.06 0.06 0.29 -0.04 3.65 3.89 3hxbB1 ASP 16 H -0.01 0.08 0.13 -0.55 8.40 8.05 3hxbB1 ASP 16 HA 0.01 0.21 0.63 -0.75 4.63 4.72 3hxbB1 ASP 16 HB2 0.01 -0.04 0.19 -0.04 2.71 2.82 3hxbB1 ASP 16 HB3 0.00 0.11 0.02 -0.04 2.70 2.79 3hxbB1 THR 17 H -0.01 0.17 0.02 -0.55 8.28 7.92 3hxbB1 THR 17 HA 0.02 0.18 0.79 -0.75 4.39 4.63 3hxbB1 THR 17 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 3hxbB1 THR 17 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 3hxbB1 LEU 18 H 0.03 0.18 0.11 -0.55 8.37 8.14 3hxbB1 LEU 18 HA 0.08 0.18 0.85 -0.75 4.35 4.71 3hxbB1 LEU 18 HB2 0.08 0.08 -0.03 -0.04 1.64 1.73 3hxbB1 LEU 18 HB3 0.06 0.00 0.15 -0.04 1.64 1.81 3hxbB1 LEU 18 HG 0.11 -0.15 -0.27 -0.04 1.64 1.30 3hxbB1 LEU 18 HD13 0.23 0.00 -0.11 -0.04 0.93 1.01 3hxbB1 LEU 18 HD23 0.08 0.02 -0.08 -0.04 0.89 0.88 3hxbB1 LEU 19 H 0.05 0.26 0.05 -0.55 8.37 8.19 3hxbB1 LEU 19 HA -0.09 0.15 0.38 -0.75 4.35 4.05 3hxbB1 LEU 19 HB2 -0.54 0.01 0.15 -0.04 1.64 1.21 3hxbB1 LEU 19 HB3 -0.27 -0.02 0.11 -0.04 1.64 1.42 3hxbB1 LEU 19 HG -0.09 0.14 -0.03 -0.04 1.64 1.62 3hxbB1 LEU 19 HD13 -0.16 0.03 -0.06 -0.04 0.93 0.70 3hxbB1 LEU 19 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.53 3hxbB1 LEU 20 H 0.03 0.42 -0.13 -0.55 8.37 8.15 3hxbB1 LEU 20 HA 0.19 0.05 0.30 -0.75 4.35 4.14 3hxbB1 LEU 20 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 3hxbB1 LEU 20 HB3 0.04 0.07 -0.06 -0.04 1.64 1.64 3hxbB1 LEU 20 HG 0.09 0.01 0.01 -0.04 1.64 1.71 3hxbB1 LEU 20 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 3hxbB1 LEU 20 HD23 0.05 0.07 0.01 -0.04 0.89 0.97 3hxbB1 GLU 21 H -0.03 0.13 -0.13 -0.55 8.60 8.02 3hxbB1 GLU 21 HA 0.01 0.11 0.37 -0.75 4.29 4.02 3hxbB1 LYS 22 H -0.15 0.09 -0.19 -0.55 8.42 7.61 3hxbB1 LYS 22 HA -0.07 0.11 0.49 -0.75 4.32 4.09 3hxbB1 LYS 22 HB2 -0.44 0.11 0.11 -0.04 1.87 1.61 3hxbB1 LYS 22 HB3 -0.21 0.03 -0.05 -0.04 1.79 1.52 3hxbB1 LYS 22 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.28 3hxbB1 LYS 22 HG3 -0.16 -0.09 0.03 -0.04 1.46 1.20 3hxbB1 LYS 22 HD2 -0.10 -0.00 0.04 -0.04 1.69 1.59 3hxbB1 LYS 22 HD3 -0.16 -0.05 -0.04 -0.04 1.68 1.38 3hxbB1 LYS 22 HE2 -0.08 0.04 -0.43 -0.04 2.99 2.48 3hxbB1 LYS 22 HE3 -0.08 -0.09 -0.18 -0.04 2.99 2.60 3hxbB1 HIS 23 H -0.29 0.44 -0.18 -0.55 8.41 7.83 3hxbB1 HIS 23 HA 0.09 -0.25 0.56 -0.75 4.63 4.28 3hxbB1 HIS 23 HB2 0.07 0.18 0.10 -0.04 3.26 3.57 3hxbB1 HIS 23 HB3 0.13 -0.05 0.02 -0.04 3.20 3.26 3hxbB1 HIS 23 HD2 0.07 -0.05 -0.34 -0.04 6.97 6.60 3hxbB1 HIS 23 HE1 -0.66 0.13 -0.11 -0.04 7.75 7.06 3hxbB1 ALA 24 H 0.09 0.57 -0.00 -0.55 8.40 8.51 3hxbB1 ALA 24 HA 0.06 0.02 0.37 -0.75 4.34 4.04 3hxbB1 ALA 24 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hxbB1 ASP 25 H 0.04 0.48 -0.11 -0.55 8.40 8.26 3hxbB1 ASP 25 HA 0.02 0.02 0.42 -0.75 4.63 4.33 3hxbB1 ASP 25 HB2 0.03 0.11 0.14 -0.04 2.71 2.95 3hxbB1 ASP 25 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 3hxbB1 TYR 26 H 0.18 0.44 -0.23 -0.55 8.29 8.13 3hxbB1 TYR 26 HA 0.05 0.06 0.50 -0.75 4.56 4.42 3hxbB1 TYR 26 HB2 0.04 0.24 0.08 -0.04 3.06 3.38 3hxbB1 TYR 26 HB3 0.08 -0.01 0.20 -0.04 2.98 3.20 3hxbB1 TYR 26 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 3hxbB1 TYR 26 HE2 0.07 -0.07 -0.21 -0.04 6.85 6.60 3hxbB1 ILE 27 H 0.07 0.56 -0.12 -0.55 8.25 8.20 3hxbB1 ILE 27 HA -0.27 -0.03 0.47 -0.75 4.18 3.59 3hxbB1 ILE 27 HB -0.00 0.13 0.13 -0.04 1.89 2.11 3hxbB1 ILE 27 HG12 0.14 0.18 0.06 -0.04 1.49 1.83 3hxbB1 ILE 27 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 3hxbB1 ILE 27 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 3hxbB1 ILE 27 HD13 -0.07 -0.04 -0.02 -0.04 0.88 0.71 3hxbB1 ALA 28 H -0.01 0.75 0.07 -0.55 8.40 8.66 3hxbB1 ALA 28 HA -0.02 0.03 0.42 -0.75 4.34 4.01 3hxbB1 ALA 28 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3hxbB1 SER 29 H -0.03 0.38 -0.38 -0.55 8.46 7.88 3hxbB1 SER 29 HA -0.04 0.10 0.63 -0.75 4.49 4.42 3hxbB1 SER 29 HB2 0.01 0.20 0.11 -0.04 3.95 4.23 3hxbB1 SER 29 HB3 -0.02 -0.15 0.03 -0.04 3.93 3.75 3hxbB1 TYR 30 H -0.07 0.29 -0.17 -0.55 8.29 7.80 3hxbB1 TYR 30 HA -0.17 -0.10 0.51 -0.75 4.56 4.05 3hxbB1 TYR 30 HB2 -0.61 0.14 0.17 -0.04 3.06 2.71 3hxbB1 TYR 30 HB3 -0.22 0.10 0.15 -0.04 2.98 2.96 3hxbB1 TYR 30 HD2 -0.04 0.06 -0.11 -0.04 7.15 7.01 3hxbB1 TYR 30 HE2 0.19 -0.01 -0.03 -0.04 6.85 6.96 3hxbB1 GLY 31 H -0.76 0.05 0.19 -0.55 8.43 7.37 3hxbB1 GLY 31 HA2 -1.05 -0.06 0.30 -0.51 4.01 2.68 3hxbB1 GLY 31 HA3 -0.27 0.20 0.68 -0.51 4.01 4.10 3hxbB1 SER 32 H -0.27 0.34 -0.11 -0.55 8.46 7.87 3hxbB1 SER 32 HA -0.22 0.19 0.70 -0.75 4.49 4.40 3hxbB1 SER 32 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.84 3hxbB1 SER 32 HB3 -0.12 0.03 -0.04 -0.04 3.93 3.76 3hxbB1 ASP 36 HA 0.03 0.01 0.19 -0.75 4.63 4.11 3hxbB1 TYR 37 H 0.20 0.05 0.14 -0.55 8.29 8.13 3hxbB1 TYR 37 HA 0.05 0.26 0.85 -0.75 4.56 4.97 3hxbB1 TYR 37 HB2 0.04 0.09 0.06 -0.04 3.06 3.21 3hxbB1 TYR 37 HB3 0.05 -0.05 0.20 -0.04 2.98 3.14 3hxbB1 TYR 37 HD2 0.05 -0.01 0.03 -0.04 7.15 7.18 3hxbB1 TYR 37 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 3hxbB1 GLU 38 H 0.18 0.15 0.15 -0.55 8.60 8.53 3hxbB1 GLU 38 HA -0.29 0.09 0.43 -0.75 4.29 3.77 3hxbB1 TYR 39 H 0.15 0.04 -0.43 -0.55 8.29 7.49 3hxbB1 TYR 39 HA 0.05 0.09 0.53 -0.75 4.56 4.48 3hxbB1 TYR 39 HB2 -0.18 -0.04 0.01 -0.04 3.06 2.81 3hxbB1 TYR 39 HB3 -0.09 0.12 -0.13 -0.04 2.98 2.84 3hxbB1 TYR 39 HD2 -0.20 -0.02 -0.14 -0.04 7.15 6.75 3hxbB1 TYR 39 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 3hxbB1 CYS 40 H 0.03 0.36 -0.24 -0.55 8.50 8.10 3hxbB1 CYS 40 HA -0.10 0.11 0.44 -0.75 4.58 4.28 3hxbB1 CYS 40 HB2 -0.01 0.03 0.06 -0.04 2.97 3.01 3hxbB1 CYS 40 HB3 0.03 -0.01 0.06 -0.04 2.97 3.01 3hxbB1 MET 41 H -0.17 0.39 0.07 -0.55 8.47 8.22 3hxbB1 MET 41 HA -0.02 0.08 0.61 -0.75 4.52 4.43 3hxbB1 MET 41 HB2 -0.17 -0.03 0.04 -0.04 2.15 1.94 3hxbB1 MET 41 HB3 -0.06 -0.00 0.05 -0.04 2.03 1.98 3hxbB1 MET 41 HG2 -0.64 0.20 0.02 -0.04 2.63 2.17 3hxbB1 MET 41 HG3 -0.66 -0.04 -0.03 -0.04 2.56 1.79 3hxbB1 MET 41 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.09 3hxbB1 SER 42 H -0.09 0.24 -0.92 -0.55 8.46 7.14 3hxbB1 SER 42 HA -0.11 0.14 0.84 -0.75 4.49 4.60 3hxbB1 SER 42 HB2 -0.18 -0.12 0.10 -0.04 3.95 3.72 3hxbB1 SER 42 HB3 -0.01 0.10 -0.02 -0.04 3.93 3.96 3hxbB1 GLU 43 H -0.10 0.46 -0.17 -0.55 8.60 8.24 3hxbB1 GLU 43 HA -0.27 0.05 0.50 -0.75 4.29 3.81 3hxbB1 GLU 43 HB2 -0.07 0.25 0.22 -0.04 2.09 2.45 3hxbB1 GLU 43 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 3hxbB1 GLU 43 HG2 -0.18 -0.09 0.10 -0.04 2.34 2.14 3hxbB1 GLU 43 HG3 -0.10 0.04 0.08 -0.04 2.34 2.32 3hxbB1 TYR 44 H 0.09 0.17 -0.53 -0.55 8.29 7.47 3hxbB1 TYR 44 HA -0.05 0.04 0.31 -0.75 4.56 4.11 3hxbB1 TYR 44 HB2 0.06 -0.02 0.09 -0.04 3.06 3.15 3hxbB1 TYR 44 HB3 0.07 0.04 0.02 -0.04 2.98 3.07 3hxbB1 TYR 44 HD2 0.03 0.03 -0.09 -0.04 7.15 7.08 3hxbB1 TYR 44 HE2 0.05 0.05 0.01 -0.04 6.85 6.93 3hxbB1 LEU 45 H -0.54 0.56 -0.52 -0.55 8.37 7.33 3hxbB1 LEU 45 HA -0.45 0.10 0.68 -0.75 4.35 3.93 3hxbB1 LEU 45 HB2 -0.09 -0.10 0.16 -0.04 1.64 1.58 3hxbB1 LEU 45 HB3 -0.34 0.04 -0.11 -0.04 1.64 1.19 3hxbB1 LEU 45 HG -0.71 0.23 0.01 -0.04 1.64 1.14 3hxbB1 LEU 45 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 3hxbB1 LEU 45 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.59 3hxbB1 ARG 46 H -0.35 0.44 -0.09 -0.55 8.46 7.91 3hxbB1 ARG 46 HA -0.24 0.02 0.31 -0.75 4.34 3.68 3hxbB1 ARG 46 HB2 -0.24 -0.01 0.23 -0.04 1.90 1.83 3hxbB1 ARG 46 HB3 -0.10 0.29 0.29 -0.04 1.80 2.24 3hxbB1 ARG 46 HG2 -0.18 -0.01 0.07 -0.04 1.67 1.50 3hxbB1 ARG 46 HG3 -0.08 0.00 -0.10 -0.04 1.67 1.45 3hxbB1 ARG 46 HD2 -0.24 0.03 -0.00 -0.04 3.22 2.97 3hxbB1 ARG 46 HD3 -0.17 -0.11 0.04 -0.04 3.22 2.94 3hxbB1 MET 47 H -0.16 0.46 0.11 -0.55 8.47 8.32 3hxbB1 MET 47 HA 0.15 0.05 0.28 -0.75 4.52 4.25 3hxbB1 MET 47 HB2 -0.07 0.16 0.16 -0.04 2.15 2.36 3hxbB1 MET 47 HB3 0.08 -0.14 -0.01 -0.04 2.03 1.92 3hxbB1 MET 47 HG2 0.03 0.15 -0.06 -0.04 2.63 2.71 3hxbB1 MET 47 HG3 0.05 -0.11 -0.21 -0.04 2.56 2.25 3hxbB1 MET 47 HE3 -0.40 0.05 -0.13 -0.04 2.10 1.58 3hxbB1 SER 48 H -0.15 0.21 -0.36 -0.55 8.46 7.61 3hxbB1 SER 48 HA -0.20 0.07 0.53 -0.75 4.49 4.13 3hxbB1 SER 48 HB2 -0.40 0.08 0.09 -0.04 3.95 3.69 3hxbB1 SER 48 HB3 -0.44 -0.00 0.02 -0.04 3.93 3.47 3hxbB1 GLY 49 H -0.64 0.59 0.06 -0.55 8.43 7.89 3hxbB1 GLY 49 HA2 -0.50 -0.08 0.44 -0.51 4.01 3.36 3hxbB1 GLY 49 HA3 -0.27 0.08 0.29 -0.51 4.01 3.60 3hxbB1 VAL 50 H -0.16 0.69 -0.15 -0.55 8.24 8.08 3hxbB1 VAL 50 HA -0.02 0.02 0.51 -0.75 4.13 3.88 3hxbB1 VAL 50 HB 0.05 0.16 0.11 -0.04 2.12 2.39 3hxbB1 VAL 50 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 3hxbB1 VAL 50 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.85 3hxbB1 TYR 51 H -0.03 0.45 -0.10 -0.55 8.29 8.06 3hxbB1 TYR 51 HA -0.04 -0.01 0.45 -0.75 4.56 4.21 3hxbB1 TYR 51 HB2 -0.05 0.09 0.18 -0.04 3.06 3.25 3hxbB1 TYR 51 HB3 -0.27 0.07 0.29 -0.04 2.98 3.04 3hxbB1 TYR 51 HD2 -0.03 -0.02 -0.01 -0.04 7.15 7.05 3hxbB1 TYR 51 HE2 0.36 -0.00 -0.04 -0.04 6.85 7.12 3hxbB1 TRP 52 H -0.30 0.53 -0.19 -0.55 7.97 7.46 3hxbB1 TRP 52 HA -0.61 0.03 0.34 -0.75 4.62 3.63 3hxbB1 TRP 52 HB2 -0.15 0.08 0.06 -0.04 3.23 3.18 3hxbB1 TRP 52 HB3 -0.29 0.03 0.00 -0.04 3.23 2.93 3hxbB1 TRP 52 HD1 -0.26 0.03 -0.05 -0.04 7.22 6.89 3hxbB1 TRP 52 HE1 0.39 -0.01 -0.04 -0.04 10.20 10.50 3hxbB1 TRP 52 HE3 -0.05 0.01 -0.07 -0.04 7.59 7.44 3hxbB1 TRP 52 HZ2 0.23 -0.01 -0.06 -0.04 7.44 7.56 3hxbB1 TRP 52 HZ3 -0.07 -0.01 -0.03 -0.04 7.13 6.98 3hxbB1 TRP 52 HH2 -0.14 -0.01 -0.04 -0.04 7.19 6.97 3hxbB1 GLY 53 H 0.02 0.44 -0.16 -0.55 8.43 8.17 3hxbB1 GLY 53 HA2 -0.04 -0.02 0.42 -0.51 4.01 3.86 3hxbB1 GLY 53 HA3 -0.02 0.10 0.33 -0.51 4.01 3.91 3hxbB1 LEU 54 H -0.04 0.62 0.04 -0.55 8.37 8.44 3hxbB1 LEU 54 HA -0.05 -0.00 0.37 -0.75 4.35 3.91 3hxbB1 LEU 54 HB2 -0.05 0.21 0.15 -0.04 1.64 1.91 3hxbB1 LEU 54 HB3 -0.13 -0.00 -0.06 -0.04 1.64 1.40 3hxbB1 LEU 54 HG -0.13 -0.02 -0.02 -0.04 1.64 1.43 3hxbB1 LEU 54 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 3hxbB1 LEU 54 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3hxbB1 THR 55 H -0.17 0.70 -0.19 -0.55 8.28 8.08 3hxbB1 THR 55 HA -0.08 -0.01 0.36 -0.75 4.39 3.91 3hxbB1 THR 55 HB -0.33 0.02 0.11 -0.04 4.32 4.07 3hxbB1 THR 55 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.15 3hxbB1 VAL 56 H -0.13 0.57 -0.12 -0.55 8.24 8.01 3hxbB1 VAL 56 HA -0.11 0.02 0.39 -0.75 4.13 3.67 3hxbB1 VAL 56 HB -0.15 0.01 0.13 -0.04 2.12 2.06 3hxbB1 VAL 56 HG13 -0.05 0.03 0.01 -0.04 0.97 0.93 3hxbB1 VAL 56 HG23 -0.09 -0.03 -0.12 -0.04 0.95 0.67 3hxbB1 MET 57 H -0.05 0.60 -0.22 -0.55 8.47 8.25 3hxbB1 MET 57 HA -0.02 0.01 0.40 -0.75 4.52 4.16 3hxbB1 MET 57 HB2 -0.04 0.13 0.06 -0.04 2.15 2.26 3hxbB1 MET 57 HB3 -0.05 -0.01 -0.32 -0.04 2.03 1.60 3hxbB1 MET 57 HG2 -0.03 0.05 -0.02 -0.04 2.63 2.59 3hxbB1 MET 57 HG3 -0.03 0.02 -0.14 -0.04 2.56 2.37 3hxbB1 MET 57 HE3 -0.06 0.04 -0.03 -0.04 2.10 2.00 3hxbB1 ASP 58 H -0.05 0.67 -0.13 -0.55 8.40 8.34 3hxbB1 ASP 58 HA 0.00 -0.14 0.35 -0.75 4.63 4.09 3hxbB1 ASP 58 HB2 -0.05 0.10 0.13 -0.04 2.71 2.85 3hxbB1 ASP 58 HB3 -0.03 0.11 0.14 -0.04 2.70 2.87 3hxbB1 LEU 59 H -0.03 0.61 -0.11 -0.55 8.37 8.29 3hxbB1 LEU 59 HA -0.00 -0.02 0.49 -0.75 4.35 4.07 3hxbB1 LEU 59 HB2 -0.05 0.10 0.10 -0.04 1.64 1.75 3hxbB1 LEU 59 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.51 3hxbB1 LEU 59 HG -0.05 0.15 -0.04 -0.04 1.64 1.67 3hxbB1 LEU 59 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.56 3hxbB1 LEU 59 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 3hxbB1 MET 60 H -0.00 0.35 -0.52 -0.55 8.47 7.75 3hxbB1 MET 60 HA 0.03 0.18 0.81 -0.75 4.52 4.78 3hxbB1 MET 60 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 3hxbB1 MET 60 HB3 0.04 -0.08 0.17 -0.04 2.03 2.12 3hxbB1 MET 60 HG2 0.04 -0.04 -0.07 -0.04 2.63 2.52 3hxbB1 MET 60 HG3 0.01 0.29 0.01 -0.04 2.56 2.83 3hxbB1 MET 60 HE3 0.05 0.01 -0.24 -0.04 2.10 1.88 3hxbB1 GLY 61 H 0.03 0.52 -0.35 -0.55 8.43 8.08 3hxbB1 GLY 61 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 3hxbB1 GLY 61 HA3 0.06 0.05 0.53 -0.51 4.01 4.15 3hxbB1 GLN 62 H 0.01 0.70 -0.22 -0.55 8.47 8.41 3hxbB1 GLN 62 HA -0.11 0.16 0.66 -0.75 4.36 4.32 3hxbB1 GLN 62 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 3hxbB1 GLN 62 HB3 -0.12 -0.06 0.14 -0.04 2.02 1.94 3hxbB1 GLN 62 HG2 0.03 0.34 -0.25 -0.04 2.40 2.48 3hxbB1 GLN 62 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 3hxbB1 GLN 62 HE21 0.11 -0.06 -0.04 -0.04 6.97 6.94 3hxbB1 GLN 62 HE22 0.07 0.21 -0.08 -0.04 7.69 7.86 3hxbB1 LEU 63 H 0.05 0.21 -0.34 -0.55 8.37 7.74 3hxbB1 LEU 63 HA -0.03 0.08 0.11 -0.75 4.35 3.75 3hxbB1 LEU 63 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 3hxbB1 LEU 63 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 3hxbB1 LEU 63 HG 0.14 -0.00 -0.19 -0.04 1.64 1.54 3hxbB1 LEU 63 HD13 -0.09 0.02 0.03 -0.04 0.93 0.84 3hxbB1 LEU 63 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3hxbB1 HIS 64 H 0.14 0.11 -0.17 -0.55 8.41 7.94 3hxbB1 HIS 64 HA 0.07 0.07 0.38 -0.75 4.63 4.39 3hxbB1 HIS 64 HB2 0.03 0.02 0.05 -0.04 3.26 3.32 3hxbB1 HIS 64 HB3 0.04 0.00 0.09 -0.04 3.20 3.29 3hxbB1 HIS 64 HD2 0.02 0.00 -0.15 -0.04 6.97 6.80 3hxbB1 HIS 64 HE1 0.02 0.22 0.13 -0.04 7.75 8.08 3hxbB1 ARG 65 H -0.48 0.24 -0.54 -0.55 8.46 7.13 3hxbB1 ARG 65 HA -0.03 0.05 0.40 -0.75 4.34 4.01 3hxbB1 ARG 65 HB2 -0.16 0.13 0.02 -0.04 1.90 1.85 3hxbB1 ARG 65 HB3 -0.07 -0.03 0.12 -0.04 1.80 1.78 3hxbB1 ARG 65 HG2 -0.08 -0.02 -0.03 -0.04 1.67 1.51 3hxbB1 ARG 65 HG3 -0.81 -0.09 -0.05 -0.04 1.67 0.67 3hxbB1 ARG 65 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.08 3hxbB1 ARG 65 HD3 -0.17 0.04 0.02 -0.04 3.22 3.08 3hxbB1 MET 66 H -0.00 0.46 -0.41 -0.55 8.47 7.97 3hxbB1 MET 66 HA 0.01 0.19 0.86 -0.75 4.52 4.82 3hxbB1 MET 66 HB2 0.09 0.08 0.01 -0.04 2.15 2.30 3hxbB1 MET 66 HB3 0.06 -0.11 0.04 -0.04 2.03 1.98 3hxbB1 MET 66 HG2 -0.02 0.04 -0.09 -0.04 2.63 2.52 3hxbB1 MET 66 HG3 -0.00 -0.08 -0.09 -0.04 2.56 2.36 3hxbB1 MET 66 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 3hxbB1 ASN 67 H 0.04 0.18 0.08 -0.55 8.53 8.27 3hxbB1 ASN 67 HA 0.01 0.17 0.63 -0.75 4.76 4.83 3hxbB1 ASN 67 HB2 0.00 0.13 0.08 -0.04 2.88 3.05 3hxbB1 ASN 67 HB3 0.00 -0.04 0.21 -0.04 2.79 2.93 3hxbB1 ASN 67 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 3hxbB1 ASN 67 HD22 -0.01 0.09 0.00 -0.04 7.74 7.78 3hxbB1 LYS 68 H -0.01 0.41 0.15 -0.55 8.42 8.41 3hxbB1 LYS 68 HA -0.26 0.08 0.29 -0.75 4.32 3.68 3hxbB1 LYS 68 HB2 -0.31 0.12 0.09 -0.04 1.87 1.73 3hxbB1 LYS 68 HB3 -0.19 -0.06 0.18 -0.04 1.79 1.68 3hxbB1 LYS 68 HG2 -0.40 -0.03 -0.20 -0.04 1.46 0.79 3hxbB1 LYS 68 HG3 -1.48 -0.01 -0.04 -0.04 1.46 -0.11 3hxbB1 LYS 68 HD2 -0.44 0.03 -0.01 -0.04 1.69 1.23 3hxbB1 LYS 68 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.42 3hxbB1 LYS 68 HE2 -0.19 -0.06 -0.03 -0.04 2.99 2.67 3hxbB1 LYS 68 HE3 -0.33 0.02 -0.01 -0.04 2.99 2.63 3hxbB1 GLU 69 H -0.09 0.16 -0.00 -0.55 8.60 8.13 3hxbB1 GLU 69 HA -0.08 0.09 0.27 -0.75 4.29 3.82 3hxbB1 GLU 69 HB2 -0.05 0.05 0.10 -0.04 2.09 2.15 3hxbB1 GLU 69 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 3hxbB1 GLU 69 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.04 3hxbB1 GLU 69 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 3hxbB1 GLU 70 H -0.02 0.09 -0.38 -0.55 8.60 7.75 3hxbB1 GLU 70 HA 0.01 0.06 0.43 -0.75 4.29 4.04 3hxbB1 GLU 70 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 3hxbB1 GLU 70 HB3 -0.00 0.14 0.10 -0.04 1.99 2.19 3hxbB1 GLU 70 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.16 3hxbB1 GLU 70 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 3hxbB1 ILE 71 H 0.03 0.52 -0.02 -0.55 8.25 8.23 3hxbB1 ILE 71 HA 0.15 -0.02 0.41 -0.75 4.18 3.96 3hxbB1 ILE 71 HB 0.14 0.16 0.16 -0.04 1.89 2.31 3hxbB1 ILE 71 HG12 0.06 -0.05 0.02 -0.04 1.49 1.48 3hxbB1 ILE 71 HG13 0.03 -0.04 0.05 -0.04 1.21 1.20 3hxbB1 ILE 71 HG23 0.25 -0.01 -0.12 -0.04 0.93 1.00 3hxbB1 ILE 71 HD13 0.11 0.00 -0.08 -0.04 0.88 0.87 3hxbB1 LEU 72 H 0.00 0.60 -0.12 -0.55 8.37 8.30 3hxbB1 LEU 72 HA 0.06 0.02 0.34 -0.75 4.35 4.01 3hxbB1 LEU 72 HB2 -0.03 0.09 0.04 -0.04 1.64 1.70 3hxbB1 LEU 72 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.61 3hxbB1 LEU 72 HG -0.17 0.17 -0.08 -0.04 1.64 1.52 3hxbB1 LEU 72 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 3hxbB1 LEU 72 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 3hxbB1 VAL 73 H 0.05 0.35 -0.31 -0.55 8.24 7.77 3hxbB1 VAL 73 HA 0.02 0.04 0.46 -0.75 4.13 3.90 3hxbB1 VAL 73 HB 0.05 0.13 0.19 -0.04 2.12 2.45 3hxbB1 VAL 73 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 3hxbB1 VAL 73 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 3hxbB1 PHE 74 H 0.20 0.54 -0.02 -0.55 8.34 8.51 3hxbB1 PHE 74 HA -0.02 -0.02 0.42 -0.75 4.62 4.25 3hxbB1 PHE 74 HB2 -0.01 -0.00 0.11 -0.04 3.15 3.21 3hxbB1 PHE 74 HB3 0.00 0.19 0.21 -0.04 3.06 3.41 3hxbB1 PHE 74 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 3hxbB1 PHE 74 HE2 -0.07 -0.09 -0.04 -0.04 7.38 7.14 3hxbB1 PHE 74 HZ -0.13 0.06 0.04 -0.04 7.32 7.24 3hxbB1 ILE 75 H 0.07 0.51 -0.30 -0.55 8.25 7.98 3hxbB1 ILE 75 HA -0.28 -0.01 0.28 -0.75 4.18 3.41 3hxbB1 ILE 75 HB 0.02 0.14 0.11 -0.04 1.89 2.11 3hxbB1 ILE 75 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.34 3hxbB1 ILE 75 HG13 0.15 0.21 0.02 -0.04 1.21 1.55 3hxbB1 ILE 75 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3hxbB1 ILE 75 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.87 3hxbB1 LYS 76 H -0.03 0.48 -0.09 -0.55 8.42 8.22 3hxbB1 LYS 76 HA -0.05 -0.02 0.31 -0.75 4.32 3.80 3hxbB1 LYS 76 HB2 -0.02 0.09 0.10 -0.04 1.87 2.01 3hxbB1 LYS 76 HB3 -0.02 0.04 0.16 -0.04 1.79 1.93 3hxbB1 LYS 76 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.27 3hxbB1 LYS 76 HG3 -0.03 -0.07 0.10 -0.04 1.46 1.42 3hxbB1 LYS 76 HD2 -0.01 -0.10 0.04 -0.04 1.69 1.57 3hxbB1 LYS 76 HD3 -0.01 0.30 0.15 -0.04 1.68 2.08 3hxbB1 LYS 76 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 3hxbB1 LYS 76 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.88 3hxbB1 SER 77 H -0.08 0.46 -0.32 -0.55 8.46 7.97 3hxbB1 SER 77 HA -0.09 0.07 0.58 -0.75 4.49 4.29 3hxbB1 SER 77 HB2 -0.05 -0.11 0.10 -0.04 3.95 3.85 3hxbB1 SER 77 HB3 -0.03 0.01 0.08 -0.04 3.93 3.94 3hxbB1 CYS 78 H -0.23 0.43 -0.35 -0.55 8.50 7.81 3hxbB1 CYS 78 HA -0.17 0.04 0.70 -0.75 4.58 4.40 3hxbB1 CYS 78 HB2 -0.35 0.16 0.08 -0.04 2.97 2.82 3hxbB1 CYS 78 HB3 -0.19 -0.13 -0.00 -0.04 2.97 2.62 3hxbB1 GLN 79 H -0.11 0.32 -0.15 -0.55 8.47 7.98 3hxbB1 GLN 79 HA -0.01 0.06 0.74 -0.75 4.36 4.40 3hxbB1 GLN 79 HB2 -0.05 -0.06 0.04 -0.04 2.15 2.04 3hxbB1 GLN 79 HB3 -0.06 0.08 0.12 -0.04 2.02 2.12 3hxbB1 GLN 79 HG2 -0.04 0.12 -0.16 -0.04 2.40 2.28 3hxbB1 GLN 79 HG3 -0.06 0.10 -0.17 -0.04 2.39 2.23 3hxbB1 GLN 79 HE21 -0.02 0.06 0.06 -0.04 6.97 7.03 3hxbB1 GLN 79 HE22 -0.04 0.51 0.08 -0.04 7.69 8.20 3hxbB1 HIS 80 H 0.10 0.66 0.24 -0.55 8.41 8.86 3hxbB1 HIS 80 HA -0.05 0.22 0.72 -0.75 4.63 4.76 3hxbB1 HIS 80 HB2 -0.12 -0.06 0.09 -0.04 3.26 3.13 3hxbB1 HIS 80 HB3 -0.05 -0.15 0.18 -0.04 3.20 3.13 3hxbB1 HIS 80 HD2 -0.08 0.23 0.01 -0.04 6.97 7.08 3hxbB1 HIS 80 HE1 0.01 0.07 -0.01 -0.04 7.75 7.78 3hxbB1 GLU 81 H 0.05 0.16 0.16 -0.55 8.60 8.42 3hxbB1 GLU 81 HA -0.00 0.16 0.46 -0.75 4.29 4.15 3hxbB1 GLU 81 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 3hxbB1 GLU 81 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 3hxbB1 GLU 81 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 3hxbB1 GLU 81 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 3hxbB1 CYS 82 H 0.03 0.02 -0.14 -0.55 8.50 7.87 3hxbB1 CYS 82 HA 0.03 0.16 0.60 -0.75 4.58 4.62 3hxbB1 CYS 82 HB2 0.11 0.06 0.09 -0.04 2.97 3.19 3hxbB1 CYS 82 HB3 0.03 0.01 0.09 -0.04 2.97 3.06 3hxbB1 GLY 83 H -0.04 0.27 -0.60 -0.55 8.43 7.52 3hxbB1 GLY 83 HA2 -0.04 0.10 0.20 -0.51 4.01 3.75 3hxbB1 GLY 83 HA3 -0.01 0.16 0.38 -0.51 4.01 4.03 3hxbB1 GLY 84 H -0.58 -0.03 -0.36 -0.55 8.43 6.92 3hxbB1 GLY 84 HA2 -0.65 0.14 0.56 -0.51 4.01 3.55 3hxbB1 GLY 84 HA3 -1.53 -0.04 0.21 -0.51 4.01 2.14 3hxbB1 VAL 85 H -0.16 0.14 0.17 -0.55 8.24 7.84 3hxbB1 VAL 85 HA 0.01 0.38 0.89 -0.75 4.13 4.66 3hxbB1 VAL 85 HB -0.00 -0.15 -0.11 -0.04 2.12 1.82 3hxbB1 VAL 85 HG13 -0.04 0.04 -0.27 -0.04 0.97 0.66 3hxbB1 VAL 85 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.69 3hxbB1 SER 86 H 0.09 0.71 0.14 -0.55 8.46 8.86 3hxbB1 SER 86 HA 0.06 0.11 0.62 -0.75 4.49 4.53 3hxbB1 SER 86 HB2 0.08 -0.24 -0.22 -0.04 3.95 3.54 3hxbB1 SER 86 HB3 0.04 -0.05 -0.60 -0.04 3.93 3.29 3hxbB1 ALA 87 H -0.22 0.20 0.09 -0.55 8.40 7.92 3hxbB1 ALA 87 HA -0.44 0.03 0.40 -0.75 4.34 3.57 3hxbB1 ALA 87 HB3 -1.01 -0.05 -0.07 -0.04 1.41 0.24 3hxbB1 SER 88 H -0.20 0.25 -0.08 -0.55 8.46 7.88 3hxbB1 SER 88 HA 0.03 0.13 0.39 -0.75 4.49 4.28 3hxbB1 SER 88 HB2 -0.34 0.15 -0.12 -0.04 3.95 3.59 3hxbB1 SER 88 HB3 -0.83 -0.02 -0.11 -0.04 3.93 2.93 3hxbB1 ILE 89 H 0.10 0.14 0.10 -0.55 8.25 8.04 3hxbB1 ILE 89 HA -0.01 0.17 0.44 -0.75 4.18 4.03 3hxbB1 ILE 89 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 3hxbB1 ILE 89 HG12 -0.03 0.12 -0.07 -0.04 1.49 1.47 3hxbB1 ILE 89 HG13 -0.10 -0.01 -0.17 -0.04 1.21 0.88 3hxbB1 ILE 89 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 3hxbB1 ILE 89 HD13 0.20 -0.01 0.01 -0.04 0.88 1.04 3hxbB1 GLY 90 H 0.05 0.25 0.20 -0.55 8.43 8.38 3hxbB1 GLY 90 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 3hxbB1 GLY 90 HA3 0.10 0.10 0.61 -0.51 4.01 4.32 3hxbB1 HIS 91 H 0.33 0.20 -0.62 -0.55 8.41 7.77 3hxbB1 HIS 91 HA 0.04 0.11 0.65 -0.75 4.63 4.67 3hxbB1 HIS 91 HB2 -0.02 -0.05 0.03 -0.04 3.26 3.18 3hxbB1 HIS 91 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.22 3hxbB1 HIS 91 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 3hxbB1 HIS 91 HE1 0.01 0.03 -0.12 -0.04 7.75 7.62 3hxbB1 ASP 92 H 0.10 0.08 0.14 -0.55 8.40 8.17 3hxbB1 ASP 92 HA -0.13 0.19 0.55 -0.75 4.63 4.49 3hxbB1 ASP 92 HB2 0.11 -0.06 0.10 -0.04 2.71 2.81 3hxbB1 ASP 92 HB3 0.10 0.07 0.00 -0.04 2.70 2.84 3hxbB1 PRO 93 HA -0.08 0.16 -0.07 -0.51 4.44 3.95 3hxbB1 PRO 93 HB2 -0.32 -0.01 -0.15 -0.04 2.28 1.76 3hxbB1 PRO 93 HB3 -0.38 0.09 -0.33 -0.04 2.02 1.36 3hxbB1 PRO 93 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.91 3hxbB1 PRO 93 HG3 -0.30 -0.00 0.02 -0.04 2.03 1.70 3hxbB1 PRO 93 HD2 -0.20 0.07 0.19 -0.04 3.68 3.70 3hxbB1 PRO 93 HD3 -1.16 0.23 0.15 -0.04 3.65 2.82 3hxbB1 HIS 94 H 0.15 0.59 0.29 -0.55 8.41 8.90 3hxbB1 HIS 94 HA 0.10 0.23 0.65 -0.75 4.63 4.86 3hxbB1 HIS 94 HB2 0.18 0.18 -0.20 -0.04 3.26 3.38 3hxbB1 HIS 94 HB3 0.23 -0.12 0.05 -0.04 3.20 3.31 3hxbB1 HIS 94 HD2 0.06 0.06 -0.05 -0.04 6.97 6.99 3hxbB1 HIS 94 HE1 -0.60 0.03 0.02 -0.04 7.75 7.16 3hxbB1 LEU 95 H -0.58 0.77 0.35 -0.55 8.37 8.36 3hxbB1 LEU 95 HA 0.07 0.08 0.42 -0.75 4.35 4.16 3hxbB1 LEU 95 HB2 -0.42 0.20 0.30 -0.04 1.64 1.68 3hxbB1 LEU 95 HB3 -0.10 -0.07 -0.03 -0.04 1.64 1.41 3hxbB1 LEU 95 HG -0.10 -0.06 -0.10 -0.04 1.64 1.34 3hxbB1 LEU 95 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.75 3hxbB1 LEU 95 HD23 -0.12 0.04 -0.00 -0.04 0.89 0.77 3hxbB1 LEU 96 H 0.38 0.09 -0.23 -0.55 8.37 8.06 3hxbB1 LEU 96 HA 0.02 0.11 0.35 -0.75 4.35 4.08 3hxbB1 LEU 96 HB2 -0.81 -0.02 0.02 -0.04 1.64 0.79 3hxbB1 LEU 96 HB3 -0.54 0.04 -0.08 -0.04 1.64 1.02 3hxbB1 LEU 96 HG 0.32 -0.05 0.00 -0.04 1.64 1.87 3hxbB1 LEU 96 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.71 3hxbB1 LEU 96 HD23 0.22 0.01 -0.02 -0.04 0.89 1.06 3hxbB1 TYR 97 H -0.04 0.25 -0.24 -0.55 8.29 7.70 3hxbB1 TYR 97 HA -0.01 0.05 0.51 -0.75 4.56 4.35 3hxbB1 TYR 97 HB2 0.02 0.24 -0.14 -0.04 3.06 3.14 3hxbB1 TYR 97 HB3 -0.03 0.09 -0.30 -0.04 2.98 2.70 3hxbB1 TYR 97 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 3hxbB1 TYR 97 HE2 -0.07 0.01 0.02 -0.04 6.85 6.77 3hxbB1 THR 98 H 0.09 0.41 -0.00 -0.55 8.28 8.23 3hxbB1 THR 98 HA 0.02 0.07 0.60 -0.75 4.39 4.32 3hxbB1 THR 98 HB 0.07 0.10 0.15 -0.04 4.32 4.60 3hxbB1 THR 98 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 3hxbB1 LEU 99 H -0.01 0.51 -0.14 -0.55 8.37 8.19 3hxbB1 LEU 99 HA -0.05 0.07 0.45 -0.75 4.35 4.07 3hxbB1 LEU 99 HB2 -0.06 0.06 0.15 -0.04 1.64 1.75 3hxbB1 LEU 99 HB3 -0.02 0.09 0.13 -0.04 1.64 1.79 3hxbB1 LEU 99 HG -0.08 0.00 -0.31 -0.04 1.64 1.21 3hxbB1 LEU 99 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 3hxbB1 LEU 99 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 3hxbB1 SER 100 H -0.03 0.30 -0.27 -0.55 8.46 7.91 3hxbB1 SER 100 HA -0.29 0.06 0.32 -0.75 4.49 3.82 3hxbB1 SER 100 HB2 0.05 0.02 0.00 -0.04 3.95 3.98 3hxbB1 SER 100 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 3hxbB1 ALA 101 H 0.00 0.48 -0.33 -0.55 8.40 8.01 3hxbB1 ALA 101 HA 0.03 0.02 0.46 -0.75 4.34 4.09 3hxbB1 ALA 101 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3hxbB1 VAL 102 H -0.02 0.53 -0.15 -0.55 8.24 8.05 3hxbB1 VAL 102 HA -0.02 0.00 0.49 -0.75 4.13 3.84 3hxbB1 VAL 102 HB -0.03 0.12 0.14 -0.04 2.12 2.30 3hxbB1 VAL 102 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3hxbB1 VAL 102 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 3hxbB1 GLN 103 H -0.06 0.60 -0.14 -0.55 8.47 8.33 3hxbB1 GLN 103 HA -0.01 0.07 0.49 -0.75 4.36 4.14 3hxbB1 GLN 103 HB2 -0.24 0.06 0.12 -0.04 2.15 2.04 3hxbB1 GLN 103 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 3hxbB1 GLN 103 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.33 3hxbB1 GLN 103 HG3 -0.09 0.16 -0.01 -0.04 2.39 2.41 3hxbB1 GLN 103 HE21 0.10 -0.00 -0.04 -0.04 6.97 6.99 3hxbB1 GLN 103 HE22 0.22 0.03 -0.04 -0.04 7.69 7.86 3hxbB1 ILE 104 H 0.03 0.57 -0.14 -0.55 8.25 8.16 3hxbB1 ILE 104 HA 0.02 0.01 0.51 -0.75 4.18 3.97 3hxbB1 ILE 104 HB 0.08 0.12 0.17 -0.04 1.89 2.21 3hxbB1 ILE 104 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.45 3hxbB1 ILE 104 HG13 0.18 0.08 0.12 -0.04 1.21 1.55 3hxbB1 ILE 104 HG23 0.13 -0.02 -0.20 -0.04 0.93 0.80 3hxbB1 ILE 104 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.84 3hxbB1 LEU 105 H 0.04 0.77 -0.08 -0.55 8.37 8.55 3hxbB1 LEU 105 HA 0.13 0.01 0.30 -0.75 4.35 4.04 3hxbB1 LEU 105 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 3hxbB1 LEU 105 HB3 0.01 -0.13 -0.30 -0.04 1.64 1.18 3hxbB1 LEU 105 HG 0.04 0.32 0.07 -0.04 1.64 2.02 3hxbB1 LEU 105 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3hxbB1 LEU 105 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 3hxbB1 THR 106 H 0.00 0.40 -0.63 -0.55 8.28 7.50 3hxbB1 THR 106 HA -0.01 -0.01 0.57 -0.75 4.39 4.19 3hxbB1 THR 106 HB -0.03 0.13 0.13 -0.04 4.32 4.51 3hxbB1 THR 106 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.02 3hxbB1 LEU 107 H -0.01 0.46 -0.06 -0.55 8.37 8.21 3hxbB1 LEU 107 HA -0.03 0.02 0.59 -0.75 4.35 4.18 3hxbB1 LEU 107 HB2 -0.18 0.17 0.20 -0.04 1.64 1.80 3hxbB1 LEU 107 HB3 -0.28 -0.07 -0.06 -0.04 1.64 1.18 3hxbB1 LEU 107 HG 0.03 0.12 0.03 -0.04 1.64 1.79 3hxbB1 LEU 107 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.67 3hxbB1 LEU 107 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.85 3hxbB1 TYR 108 H 0.09 0.25 -0.57 -0.55 8.29 7.51 3hxbB1 TYR 108 HA 0.02 0.14 0.61 -0.75 4.56 4.58 3hxbB1 TYR 108 HB2 0.02 0.09 -0.02 -0.04 3.06 3.11 3hxbB1 TYR 108 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 3hxbB1 TYR 108 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 3hxbB1 TYR 108 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.74 3hxbB1 ASP 109 H 0.08 0.27 -0.43 -0.55 8.40 7.77 3hxbB1 ASP 109 HA 0.04 0.03 0.35 -0.75 4.63 4.29 3hxbB1 ASP 109 HB2 0.05 0.03 -0.03 -0.04 2.71 2.71 3hxbB1 ASP 109 HB3 0.06 0.06 0.17 -0.04 2.70 2.94 3hxbB1 SER 110 H 0.06 0.66 -0.02 -0.55 8.46 8.61 3hxbB1 SER 110 HA 0.04 0.13 0.79 -0.75 4.49 4.69 3hxbB1 SER 110 HB2 0.07 -0.04 0.03 -0.04 3.95 3.96 3hxbB1 SER 110 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 3hxbB1 ILE 111 H -0.04 0.23 -0.01 -0.55 8.25 7.89 3hxbB1 ILE 111 HA -0.06 0.08 0.34 -0.75 4.18 3.79 3hxbB1 ILE 111 HB -0.24 -0.00 -0.00 -0.04 1.89 1.60 3hxbB1 ILE 111 HG12 -0.11 0.08 -0.00 -0.04 1.49 1.42 3hxbB1 ILE 111 HG13 -0.25 -0.13 0.04 -0.04 1.21 0.83 3hxbB1 ILE 111 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.73 3hxbB1 ILE 111 HD13 -0.39 0.02 -0.06 -0.04 0.88 0.41 3hxbB1 HIS 112 H -0.01 0.10 -0.20 -0.55 8.41 7.75 3hxbB1 HIS 112 HA 0.00 0.29 0.70 -0.75 4.63 4.86 3hxbB1 HIS 112 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 3hxbB1 HIS 112 HB3 -0.00 0.02 0.15 -0.04 3.20 3.32 3hxbB1 HIS 112 HD2 0.00 0.02 -0.01 -0.04 6.97 6.94 3hxbB1 HIS 112 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.67 3hxbB1 VAL 113 H 0.02 0.27 -0.55 -0.55 8.24 7.43 3hxbB1 VAL 113 HA 0.02 0.02 0.56 -0.75 4.13 3.97 3hxbB1 VAL 113 HB 0.01 0.10 0.10 -0.04 2.12 2.29 3hxbB1 VAL 113 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 3hxbB1 VAL 113 HG23 0.01 -0.04 0.05 -0.04 0.95 0.93 3hxbB1 ILE 114 H -0.01 0.34 -0.16 -0.55 8.25 7.87 3hxbB1 ILE 114 HA -0.01 0.21 0.88 -0.75 4.18 4.52 3hxbB1 ILE 114 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 3hxbB1 ILE 114 HG12 -0.04 0.15 0.05 -0.04 1.49 1.60 3hxbB1 ILE 114 HG13 -0.03 -0.07 -0.35 -0.04 1.21 0.71 3hxbB1 ILE 114 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 3hxbB1 ILE 114 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 3hxbB1 ASN 115 H -0.00 0.18 0.08 -0.55 8.53 8.25 3hxbB1 ASN 115 HA 0.05 0.12 0.73 -0.75 4.76 4.91 3hxbB1 ASN 115 HB2 0.01 0.11 0.12 -0.04 2.88 3.08 3hxbB1 ASN 115 HB3 0.00 -0.00 0.21 -0.04 2.79 2.96 3hxbB1 ASN 115 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 3hxbB1 ASN 115 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 3hxbB1 VAL 116 H 0.08 0.31 0.16 -0.55 8.24 8.24 3hxbB1 VAL 116 HA -0.01 0.08 0.21 -0.75 4.13 3.65 3hxbB1 VAL 116 HB 0.10 -0.04 0.12 -0.04 2.12 2.26 3hxbB1 VAL 116 HG13 0.00 0.02 -0.11 -0.04 0.97 0.83 3hxbB1 VAL 116 HG23 -0.23 0.06 -0.04 -0.04 0.95 0.70 3hxbB1 ASP 117 H 0.05 0.10 -0.09 -0.55 8.40 7.91 3hxbB1 ASP 117 HA 0.03 0.11 0.46 -0.75 4.63 4.47 3hxbB1 ASP 117 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 3hxbB1 ASP 117 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 3hxbB1 LYS 118 H 0.02 0.10 -0.26 -0.55 8.42 7.72 3hxbB1 LYS 118 HA 0.03 0.09 0.60 -0.75 4.32 4.29 3hxbB1 LYS 118 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 3hxbB1 LYS 118 HB3 0.01 0.02 -0.02 -0.04 1.79 1.75 3hxbB1 LYS 118 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 3hxbB1 LYS 118 HG3 0.02 0.01 -0.01 -0.04 1.46 1.43 3hxbB1 LYS 118 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3hxbB1 LYS 118 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3hxbB1 LYS 118 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.76 3hxbB1 LYS 118 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 3hxbB1 VAL 119 H 0.02 0.44 -0.07 -0.55 8.24 8.08 3hxbB1 VAL 119 HA 0.06 0.10 0.35 -0.75 4.13 3.89 3hxbB1 VAL 119 HB 0.01 0.12 0.14 -0.04 2.12 2.35 3hxbB1 VAL 119 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 3hxbB1 VAL 119 HG23 -0.01 0.00 0.00 -0.04 0.95 0.90 3hxbB1 VAL 120 H 0.03 0.54 -0.12 -0.55 8.24 8.14 3hxbB1 VAL 120 HA 0.03 0.01 0.34 -0.75 4.13 3.75 3hxbB1 VAL 120 HB 0.03 0.08 0.16 -0.04 2.12 2.35 3hxbB1 VAL 120 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 3hxbB1 VAL 120 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 3hxbB1 ALA 121 H 0.05 0.42 -0.28 -0.55 8.40 8.04 3hxbB1 ALA 121 HA 0.02 0.02 0.40 -0.75 4.34 4.03 3hxbB1 ALA 121 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 3hxbB1 TYR 122 H 0.16 0.63 -0.13 -0.55 8.29 8.40 3hxbB1 TYR 122 HA -0.02 -0.00 0.51 -0.75 4.56 4.29 3hxbB1 TYR 122 HB2 -0.01 0.20 -0.01 -0.04 3.06 3.19 3hxbB1 TYR 122 HB3 -0.02 0.19 0.07 -0.04 2.98 3.19 3hxbB1 TYR 122 HD2 -0.04 0.10 -0.10 -0.04 7.15 7.07 3hxbB1 TYR 122 HE2 -0.08 -0.05 -0.16 -0.04 6.85 6.53 3hxbB1 VAL 123 H 0.08 0.66 -0.15 -0.55 8.24 8.27 3hxbB1 VAL 123 HA -0.17 -0.06 0.18 -0.75 4.13 3.34 3hxbB1 VAL 123 HB 0.01 0.13 0.09 -0.04 2.12 2.31 3hxbB1 VAL 123 HG13 -0.09 0.00 -0.07 -0.04 0.97 0.77 3hxbB1 VAL 123 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 3hxbB1 GLN 124 H 0.01 0.57 -0.21 -0.55 8.47 8.30 3hxbB1 GLN 124 HA 0.07 -0.05 0.38 -0.75 4.36 4.01 3hxbB1 GLN 124 HB2 0.02 0.17 0.14 -0.04 2.15 2.44 3hxbB1 GLN 124 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 3hxbB1 GLN 124 HG2 -0.01 -0.10 0.03 -0.04 2.40 2.28 3hxbB1 GLN 124 HG3 0.02 0.18 0.12 -0.04 2.39 2.67 3hxbB1 GLN 124 HE21 0.01 -0.15 0.04 -0.04 6.97 6.83 3hxbB1 GLN 124 HE22 0.01 0.77 0.25 -0.04 7.69 8.67 3hxbB1 SER 125 H -0.07 0.56 -0.24 -0.55 8.46 8.17 3hxbB1 SER 125 HA -0.08 -0.00 0.32 -0.75 4.49 3.97 3hxbB1 SER 125 HB2 -0.09 -0.12 0.12 -0.04 3.95 3.82 3hxbB1 SER 125 HB3 -0.05 0.06 0.15 -0.04 3.93 4.05 3hxbB1 LEU 126 H -0.10 0.39 -0.62 -0.55 8.37 7.49 3hxbB1 LEU 126 HA -0.16 0.05 0.47 -0.75 4.35 3.96 3hxbB1 LEU 126 HB2 -0.06 0.19 0.04 -0.04 1.64 1.77 3hxbB1 LEU 126 HB3 -0.07 -0.03 0.07 -0.04 1.64 1.56 3hxbB1 LEU 126 HG -0.50 0.10 -0.21 -0.04 1.64 0.99 3hxbB1 LEU 126 HD13 -0.56 0.00 -0.21 -0.04 0.93 0.12 3hxbB1 LEU 126 HD23 -0.23 -0.06 -0.36 -0.04 0.89 0.20 3hxbB1 GLN 127 H -0.18 0.37 -0.11 -0.55 8.47 8.01 3hxbB1 GLN 127 HA -0.91 0.21 0.78 -0.75 4.36 3.68 3hxbB1 GLN 127 HB2 -0.60 -0.02 0.13 -0.04 2.15 1.62 3hxbB1 GLN 127 HB3 -0.28 0.03 0.10 -0.04 2.02 1.82 3hxbB1 GLN 127 HG2 -0.40 0.09 -0.06 -0.04 2.40 1.99 3hxbB1 GLN 127 HG3 -1.08 0.22 -0.04 -0.04 2.39 1.46 3hxbB1 GLN 127 HE21 0.03 0.32 0.11 -0.04 6.97 7.38 3hxbB1 GLN 127 HE22 -0.15 0.18 0.08 -0.04 7.69 7.76 3hxbB1 LYS 128 H -0.43 0.56 0.14 -0.55 8.42 8.14 3hxbB1 LYS 128 HA -0.17 0.24 0.74 -0.75 4.32 4.37 3hxbB1 LYS 128 HB2 -0.27 -0.15 -0.06 -0.04 1.87 1.35 3hxbB1 LYS 128 HB3 -0.16 -0.10 0.09 -0.04 1.79 1.58 3hxbB1 LYS 128 HG2 -0.23 0.11 -0.23 -0.04 1.46 1.07 3hxbB1 LYS 128 HG3 -0.17 -0.04 -0.13 -0.04 1.46 1.08 3hxbB1 LYS 128 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 3hxbB1 LYS 128 HD3 -0.15 0.16 -0.25 -0.04 1.68 1.40 3hxbB1 LYS 128 HE2 -0.13 0.02 -0.12 -0.04 2.99 2.72 3hxbB1 LYS 128 HE3 -0.09 -0.05 -0.08 -0.04 2.99 2.74 3hxbB1 GLU 129 H -0.11 0.18 0.13 -0.55 8.60 8.25 3hxbB1 GLU 129 HA -0.08 0.12 0.33 -0.75 4.29 3.91 3hxbB1 GLU 129 HB2 -0.06 0.04 0.13 -0.04 2.09 2.16 3hxbB1 GLU 129 HB3 -0.06 -0.04 0.10 -0.04 1.99 1.94 3hxbB1 GLU 129 HG2 -0.04 0.02 0.05 -0.04 2.34 2.34 3hxbB1 GLU 129 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 3hxbB1 ASP 130 H -0.13 0.02 -0.26 -0.55 8.40 7.49 3hxbB1 ASP 130 HA -0.01 0.19 0.50 -0.75 4.63 4.55 3hxbB1 ASP 130 HB2 0.07 0.07 0.13 -0.04 2.71 2.94 3hxbB1 ASP 130 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.67 3hxbB1 GLY 131 H -0.18 0.45 -0.53 -0.55 8.43 7.63 3hxbB1 GLY 131 HA2 -0.14 0.03 0.13 -0.51 4.01 3.53 3hxbB1 GLY 131 HA3 -0.01 0.34 0.27 -0.51 4.01 4.10 3hxbB1 SER 132 H -0.57 -0.02 -0.42 -0.55 8.46 6.90 3hxbB1 SER 132 HA -0.45 0.09 0.41 -0.75 4.49 3.79 3hxbB1 SER 132 HB2 -0.86 -0.01 0.03 -0.04 3.95 3.08 3hxbB1 SER 132 HB3 -2.87 0.06 -0.00 -0.04 3.93 1.07 3hxbB1 PHE 133 H 0.09 0.07 0.12 -0.55 8.34 8.06 3hxbB1 PHE 133 HA -0.10 0.37 0.74 -0.75 4.62 4.88 3hxbB1 PHE 133 HB2 0.05 -0.23 -0.21 -0.04 3.15 2.72 3hxbB1 PHE 133 HB3 -0.03 0.19 -0.13 -0.04 3.06 3.05 3hxbB1 PHE 133 HD2 -0.05 -0.06 -0.15 -0.04 7.28 6.98 3hxbB1 PHE 133 HE2 0.02 0.08 -0.05 -0.04 7.38 7.39 3hxbB1 PHE 133 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.16 3hxbB1 ALA 134 H -0.05 0.65 0.12 -0.55 8.40 8.56 3hxbB1 ALA 134 HA 0.09 0.27 0.62 -0.75 4.34 4.56 3hxbB1 ALA 134 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 3hxbB1 GLY 135 H -0.23 0.34 0.20 -0.55 8.43 8.19 3hxbB1 GLY 135 HA2 -1.20 0.05 0.47 -0.51 4.01 2.82 3hxbB1 GLY 135 HA3 -1.42 -0.01 0.35 -0.51 4.01 2.42 3hxbB1 ASP 136 H -0.23 0.10 0.07 -0.55 8.40 7.79 3hxbB1 ASP 136 HA -0.15 0.21 0.41 -0.75 4.63 4.34 3hxbB1 ASP 136 HB2 0.07 0.08 0.19 -0.04 2.71 3.02 3hxbB1 ASP 136 HB3 -0.06 0.08 -0.04 -0.04 2.70 2.64 3hxbB1 ILE 137 H -0.12 0.21 0.09 -0.55 8.25 7.88 3hxbB1 ILE 137 HA -0.23 0.17 0.45 -0.75 4.18 3.81 3hxbB1 ILE 137 HB -0.60 0.06 0.09 -0.04 1.89 1.39 3hxbB1 ILE 137 HG12 -0.25 -0.01 0.09 -0.04 1.49 1.28 3hxbB1 ILE 137 HG13 -1.03 -0.05 -0.04 -0.04 1.21 0.05 3hxbB1 ILE 137 HG23 -0.18 0.02 0.05 -0.04 0.93 0.78 3hxbB1 ILE 137 HD13 -0.59 0.02 -0.02 -0.04 0.88 0.25 3hxbB1 TRP 138 H 0.04 -0.02 -0.44 -0.55 7.97 6.99 3hxbB1 TRP 138 HA 0.00 0.24 0.65 -0.75 4.62 4.77 3hxbB1 TRP 138 HB2 0.03 -0.08 0.04 -0.04 3.23 3.18 3hxbB1 TRP 138 HB3 0.02 0.05 0.13 -0.04 3.23 3.39 3hxbB1 TRP 138 HD1 0.04 -0.03 -0.02 -0.04 7.22 7.17 3hxbB1 TRP 138 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 3hxbB1 TRP 138 HE3 0.01 0.03 0.02 -0.04 7.59 7.61 3hxbB1 TRP 138 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 3hxbB1 TRP 138 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 3hxbB1 TRP 138 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 3hxbB1 GLY 139 H 0.03 0.29 -0.17 -0.55 8.43 8.03 3hxbB1 GLY 139 HA2 -0.00 0.08 0.20 -0.51 4.01 3.77 3hxbB1 GLY 139 HA3 0.05 0.16 0.11 -0.51 4.01 3.82 3hxbB1 GLU 140 H 0.13 -0.03 -0.09 -0.55 8.60 8.07 3hxbB1 GLU 140 HA 0.14 0.13 0.56 -0.75 4.29 4.36 3hxbB1 GLU 140 HB2 0.20 0.05 0.07 -0.04 2.09 2.37 3hxbB1 GLU 140 HB3 0.28 -0.16 0.14 -0.04 1.99 2.21 3hxbB1 GLU 140 HG2 0.30 0.09 -0.26 -0.04 2.34 2.42 3hxbB1 GLU 140 HG3 0.17 0.05 0.01 -0.04 2.34 2.54 3hxbB1 ILE 141 H 0.13 0.18 0.26 -0.55 8.25 8.26 3hxbB1 ILE 141 HA 0.18 0.26 0.77 -0.75 4.18 4.64 3hxbB1 ILE 141 HB 0.09 -0.03 0.13 -0.04 1.89 2.04 3hxbB1 ILE 141 HG12 0.04 0.10 0.09 -0.04 1.49 1.68 3hxbB1 ILE 141 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.11 3hxbB1 ILE 141 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3hxbB1 ILE 141 HD13 -0.05 -0.02 -0.27 -0.04 0.88 0.50 3hxbB1 ASP 142 H 0.16 0.39 0.25 -0.55 8.40 8.64 3hxbB1 ASP 142 HA -0.02 0.34 0.77 -0.75 4.63 4.97 3hxbB1 ASP 142 HB2 -0.18 0.15 -0.41 -0.04 2.71 2.23 3hxbB1 ASP 142 HB3 -1.23 -0.10 -0.01 -0.04 2.70 1.31 3hxbB1 THR 143 H -0.03 0.61 0.35 -0.55 8.28 8.65 3hxbB1 THR 143 HA 0.04 0.02 0.47 -0.75 4.39 4.16 3hxbB1 THR 143 HB -0.17 -0.01 0.04 -0.04 4.32 4.15 3hxbB1 THR 143 HG23 -0.06 0.07 -0.00 -0.04 1.22 1.18 3hxbB1 ARG 144 H -0.28 0.05 -0.43 -0.55 8.46 7.25 3hxbB1 ARG 144 HA -0.06 0.10 0.34 -0.75 4.34 3.97 3hxbB1 ARG 144 HB2 -0.69 -0.02 0.01 -0.04 1.90 1.16 3hxbB1 ARG 144 HB3 -0.12 0.02 -0.05 -0.04 1.80 1.60 3hxbB1 ARG 144 HG2 -0.08 0.07 -0.02 -0.04 1.67 1.60 3hxbB1 ARG 144 HG3 -0.17 -0.04 -0.04 -0.04 1.67 1.37 3hxbB1 ARG 144 HD2 0.03 0.01 -0.04 -0.04 3.22 3.19 3hxbB1 ARG 144 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.09 3hxbB1 PHE 145 H -0.20 0.69 -0.25 -0.55 8.34 8.03 3hxbB1 PHE 145 HA 0.00 0.00 0.24 -0.75 4.62 4.11 3hxbB1 PHE 145 HB2 0.07 0.21 0.01 -0.04 3.15 3.40 3hxbB1 PHE 145 HB3 0.00 0.07 -0.17 -0.04 3.06 2.91 3hxbB1 PHE 145 HD2 0.07 0.12 -0.12 -0.04 7.28 7.31 3hxbB1 PHE 145 HE2 0.17 0.03 -0.12 -0.04 7.38 7.43 3hxbB1 PHE 145 HZ 0.21 0.02 -0.04 -0.04 7.32 7.46 3hxbB1 SER 146 H 0.12 0.18 0.01 -0.55 8.46 8.22 3hxbB1 SER 146 HA 0.00 0.07 0.51 -0.75 4.49 4.32 3hxbB1 SER 146 HB2 -0.07 0.15 0.18 -0.04 3.95 4.17 3hxbB1 SER 146 HB3 -0.34 0.05 -0.02 -0.04 3.93 3.57 3hxbB1 PHE 147 H 0.15 0.44 -0.29 -0.55 8.34 8.08 3hxbB1 PHE 147 HA 0.08 0.04 0.48 -0.75 4.62 4.47 3hxbB1 PHE 147 HB2 -0.07 0.19 0.11 -0.04 3.15 3.33 3hxbB1 PHE 147 HB3 -0.05 0.08 0.14 -0.04 3.06 3.18 3hxbB1 PHE 147 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.04 3hxbB1 PHE 147 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.05 3hxbB1 PHE 147 HZ -0.10 0.15 -0.03 -0.04 7.32 7.29 3hxbB1 CYS 148 H 0.07 0.44 -0.01 -0.55 8.50 8.46 3hxbB1 CYS 148 HA -0.30 0.03 0.43 -0.75 4.58 3.99 3hxbB1 CYS 148 HB2 0.06 0.04 0.07 -0.04 2.97 3.10 3hxbB1 CYS 148 HB3 -0.02 0.03 -0.08 -0.04 2.97 2.85 3hxbB1 ALA 149 H -0.28 0.63 -0.23 -0.55 8.40 7.98 3hxbB1 ALA 149 HA -0.26 0.02 0.52 -0.75 4.34 3.87 3hxbB1 ALA 149 HB3 -0.91 0.02 0.06 -0.04 1.41 0.54 3hxbB1 VAL 150 H -0.20 0.51 -0.06 -0.55 8.24 7.94 3hxbB1 VAL 150 HA -0.12 0.04 0.36 -0.75 4.13 3.65 3hxbB1 VAL 150 HB -0.20 -0.02 0.00 -0.04 2.12 1.86 3hxbB1 VAL 150 HG13 -0.11 0.02 -0.01 -0.04 0.97 0.83 3hxbB1 VAL 150 HG23 -0.18 0.06 -0.02 -0.04 0.95 0.76 3hxbB1 ALA 151 H -0.38 0.59 -0.25 -0.55 8.40 7.82 3hxbB1 ALA 151 HA -0.04 0.05 0.48 -0.75 4.34 4.08 3hxbB1 ALA 151 HB3 -0.72 -0.00 0.03 -0.04 1.41 0.67 3hxbB1 THR 152 H -0.18 0.53 -0.12 -0.55 8.28 7.97 3hxbB1 THR 152 HA -0.04 0.00 0.42 -0.75 4.39 4.02 3hxbB1 THR 152 HB -0.08 0.11 0.15 -0.04 4.32 4.45 3hxbB1 THR 152 HG23 -0.02 -0.03 -0.17 -0.04 1.22 0.95 3hxbB1 LEU 153 H -0.08 0.74 -0.15 -0.55 8.37 8.34 3hxbB1 LEU 153 HA -0.02 0.03 0.18 -0.75 4.35 3.78 3hxbB1 LEU 153 HB2 -0.05 0.04 -0.02 -0.04 1.64 1.58 3hxbB1 LEU 153 HB3 -0.02 -0.07 -0.57 -0.04 1.64 0.93 3hxbB1 LEU 153 HG -0.06 0.14 0.01 -0.04 1.64 1.69 3hxbB1 LEU 153 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 3hxbB1 LEU 153 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77 3hxbB1 ALA 154 H 0.01 0.52 -0.40 -0.55 8.40 7.98 3hxbB1 ALA 154 HA 0.00 -0.09 0.49 -0.75 4.34 3.99 3hxbB1 ALA 154 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 3hxbB1 LEU 155 H 0.01 0.52 -0.07 -0.55 8.37 8.28 3hxbB1 LEU 155 HA -0.17 0.07 0.53 -0.75 4.35 4.02 3hxbB1 LEU 155 HB2 -0.06 0.10 0.07 -0.04 1.64 1.72 3hxbB1 LEU 155 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 3hxbB1 LEU 155 HG -0.07 0.15 0.04 -0.04 1.64 1.71 3hxbB1 LEU 155 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 3hxbB1 LEU 155 HD23 -0.65 -0.02 -0.03 -0.04 0.89 0.15 3hxbB1 LEU 156 H -0.03 0.20 -0.59 -0.55 8.37 7.40 3hxbB1 LEU 156 HA -0.05 0.10 0.55 -0.75 4.35 4.20 3hxbB1 LEU 156 HB2 -0.03 0.17 0.02 -0.04 1.64 1.77 3hxbB1 LEU 156 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 3hxbB1 LEU 156 HG -0.04 -0.07 -0.01 -0.04 1.64 1.48 3hxbB1 LEU 156 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.71 3hxbB1 LEU 156 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 3hxbB1 GLY 157 H -0.02 0.32 -0.36 -0.55 8.43 7.82 3hxbB1 GLY 157 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 3hxbB1 GLY 157 HA3 -0.01 0.07 0.51 -0.51 4.01 4.07 3hxbB1 LYS 158 H -0.01 0.84 0.01 -0.55 8.42 8.70 3hxbB1 LYS 158 HA 0.00 0.15 0.78 -0.75 4.32 4.50 3hxbB1 LYS 158 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 3hxbB1 LYS 158 HB3 0.01 -0.08 0.12 -0.04 1.79 1.79 3hxbB1 LYS 158 HG2 0.00 0.24 -0.40 -0.04 1.46 1.27 3hxbB1 LYS 158 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.27 3hxbB1 LYS 158 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.55 3hxbB1 LYS 158 HD3 0.01 0.11 -0.08 -0.04 1.68 1.68 3hxbB1 LYS 158 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 3hxbB1 LYS 158 HE3 0.02 0.12 -0.06 -0.04 2.99 3.02 3hxbB1 LEU 159 H -0.01 0.21 -0.19 -0.55 8.37 7.84 3hxbB1 LEU 159 HA -0.01 0.06 0.40 -0.75 4.35 4.04 3hxbB1 LEU 159 HB2 -0.01 0.03 0.02 -0.04 1.64 1.63 3hxbB1 LEU 159 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.58 3hxbB1 LEU 159 HG -0.04 0.06 -0.03 -0.04 1.64 1.58 3hxbB1 LEU 159 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 3hxbB1 LEU 159 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3hxbB1 ASP 160 H 0.00 0.13 -0.21 -0.55 8.40 7.77 3hxbB1 ASP 160 HA 0.01 0.06 0.29 -0.75 4.63 4.24 3hxbB1 ASP 160 HB2 0.01 -0.00 0.09 -0.04 2.71 2.76 3hxbB1 ASP 160 HB3 0.00 -0.00 0.07 -0.04 2.70 2.74 3hxbB1 ALA 161 H 0.01 0.35 -0.73 -0.55 8.40 7.48 3hxbB1 ALA 161 HA 0.01 0.04 0.38 -0.75 4.34 4.02 3hxbB1 ALA 161 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 3hxbB1 ILE 162 H 0.04 0.40 -0.26 -0.55 8.25 7.87 3hxbB1 ILE 162 HA 0.05 0.23 0.97 -0.75 4.18 4.68 3hxbB1 ILE 162 HB 0.20 -0.03 -0.05 -0.04 1.89 1.98 3hxbB1 ILE 162 HG12 0.08 0.01 -0.05 -0.04 1.49 1.48 3hxbB1 ILE 162 HG13 0.07 0.07 -0.06 -0.04 1.21 1.25 3hxbB1 ILE 162 HG23 0.19 0.00 -0.19 -0.04 0.93 0.90 3hxbB1 ILE 162 HD13 0.22 -0.01 -0.23 -0.04 0.88 0.82 3hxbB1 ASN 163 H 0.01 0.19 0.08 -0.55 8.53 8.27 3hxbB1 ASN 163 HA 0.02 0.10 0.58 -0.75 4.76 4.71 3hxbB1 ASN 163 HB2 -0.01 0.10 0.11 -0.04 2.88 3.03 3hxbB1 ASN 163 HB3 -0.02 0.03 0.19 -0.04 2.79 2.95 3hxbB1 ASN 163 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 3hxbB1 ASN 163 HD22 -0.02 0.08 0.02 -0.04 7.74 7.77 3hxbB1 VAL 164 H 0.04 0.26 0.25 -0.55 8.24 8.24 3hxbB1 VAL 164 HA 0.11 0.10 0.15 -0.75 4.13 3.73 3hxbB1 VAL 164 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 3hxbB1 VAL 164 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.85 3hxbB1 VAL 164 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 3hxbB1 GLU 165 H 0.04 0.11 0.02 -0.55 8.60 8.23 3hxbB1 GLU 165 HA 0.07 0.13 0.55 -0.75 4.29 4.29 3hxbB1 GLU 165 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 3hxbB1 GLU 165 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 3hxbB1 GLU 165 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 3hxbB1 GLU 165 HG3 0.04 0.00 -0.10 -0.04 2.34 2.24 3hxbB1 LYS 166 H 0.05 0.10 -0.28 -0.55 8.42 7.74 3hxbB1 LYS 166 HA 0.05 0.07 0.41 -0.75 4.32 4.10 3hxbB1 LYS 166 HB2 0.01 0.03 0.04 -0.04 1.87 1.90 3hxbB1 LYS 166 HB3 -0.00 0.02 -0.20 -0.04 1.79 1.57 3hxbB1 LYS 166 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 3hxbB1 LYS 166 HG3 -0.02 0.12 -0.01 -0.04 1.46 1.52 3hxbB1 LYS 166 HD2 0.01 0.08 0.01 -0.04 1.69 1.74 3hxbB1 LYS 166 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 3hxbB1 LYS 166 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hxbB1 LYS 166 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3hxbB1 ALA 167 H 0.13 0.32 -0.28 -0.55 8.40 8.02 3hxbB1 ALA 167 HA 0.17 0.13 0.48 -0.75 4.34 4.37 3hxbB1 ALA 167 HB3 0.41 0.03 0.08 -0.04 1.41 1.89 3hxbB1 ILE 168 H 0.23 0.58 -0.11 -0.55 8.25 8.41 3hxbB1 ILE 168 HA 0.46 0.00 0.37 -0.75 4.18 4.25 3hxbB1 ILE 168 HB 0.13 0.11 0.20 -0.04 1.89 2.30 3hxbB1 ILE 168 HG12 0.15 -0.04 -0.03 -0.04 1.49 1.53 3hxbB1 ILE 168 HG13 0.19 0.02 0.03 -0.04 1.21 1.40 3hxbB1 ILE 168 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.82 3hxbB1 ILE 168 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 3hxbB1 GLU 169 H 0.11 0.53 -0.16 -0.55 8.60 8.54 3hxbB1 GLU 169 HA 0.05 0.00 0.27 -0.75 4.29 3.86 3hxbB1 GLU 169 HB2 0.06 -0.00 0.10 -0.04 2.09 2.20 3hxbB1 GLU 169 HB3 0.08 0.14 0.17 -0.04 1.99 2.33 3hxbB1 GLU 169 HG2 0.06 0.01 -0.24 -0.04 2.34 2.14 3hxbB1 GLU 169 HG3 0.04 -0.05 0.00 -0.04 2.34 2.29 3hxbB1 PHE 170 H 0.19 0.57 -0.22 -0.55 8.34 8.34 3hxbB1 PHE 170 HA -0.02 -0.00 0.45 -0.75 4.62 4.30 3hxbB1 PHE 170 HB2 -0.03 0.27 0.08 -0.04 3.15 3.42 3hxbB1 PHE 170 HB3 -0.05 0.13 -0.03 -0.04 3.06 3.07 3hxbB1 PHE 170 HD2 -0.06 0.07 -0.10 -0.04 7.28 7.16 3hxbB1 PHE 170 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 3hxbB1 PHE 170 HZ -0.02 -0.02 0.00 -0.04 7.32 7.25 3hxbB1 VAL 171 H -0.02 0.51 -0.23 -0.55 8.24 7.94 3hxbB1 VAL 171 HA -0.29 -0.06 0.26 -0.75 4.13 3.28 3hxbB1 VAL 171 HB -0.32 0.15 0.15 -0.04 2.12 2.06 3hxbB1 VAL 171 HG13 -0.31 -0.01 -0.15 -0.04 0.97 0.46 3hxbB1 VAL 171 HG23 -0.91 -0.01 -0.01 -0.04 0.95 -0.03 3hxbB1 LEU 172 H -0.01 0.67 -0.11 -0.55 8.37 8.37 3hxbB1 LEU 172 HA 0.11 0.01 0.41 -0.75 4.35 4.12 3hxbB1 LEU 172 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 3hxbB1 LEU 172 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 3hxbB1 LEU 172 HG 0.06 0.12 0.02 -0.04 1.64 1.80 3hxbB1 LEU 172 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 3hxbB1 LEU 172 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.87 3hxbB1 SER 173 H -0.13 0.43 -0.33 -0.55 8.46 7.89 3hxbB1 SER 173 HA -0.09 0.05 0.63 -0.75 4.49 4.33 3hxbB1 SER 173 HB2 -0.12 -0.13 0.15 -0.04 3.95 3.81 3hxbB1 SER 173 HB3 -0.07 -0.00 0.13 -0.04 3.93 3.95 3hxbB1 CYS 174 H -0.18 0.51 -0.54 -0.55 8.50 7.75 3hxbB1 CYS 174 HA -0.16 -0.02 0.62 -0.75 4.58 4.27 3hxbB1 CYS 174 HB2 -0.11 0.26 0.09 -0.04 2.97 3.17 3hxbB1 CYS 174 HB3 -0.10 -0.15 0.02 -0.04 2.97 2.69 3hxbB1 MET 175 H -0.13 0.35 -0.42 -0.55 8.47 7.73 3hxbB1 MET 175 HA -0.64 0.23 0.78 -0.75 4.52 4.14 3hxbB1 MET 175 HB2 -0.26 -0.02 0.05 -0.04 2.15 1.89 3hxbB1 MET 175 HB3 -0.21 0.05 0.10 -0.04 2.03 1.92 3hxbB1 MET 175 HG2 -0.45 -0.02 -0.06 -0.04 2.63 2.07 3hxbB1 MET 175 HG3 -1.15 0.03 -0.09 -0.04 2.56 1.32 3hxbB1 MET 175 HE3 -0.03 0.03 -0.09 -0.04 2.10 1.97 3hxbB1 ASN 176 H -0.44 0.45 0.19 -0.55 8.53 8.17 3hxbB1 ASN 176 HA -0.09 0.26 0.63 -0.75 4.76 4.81 3hxbB1 ASN 176 HB2 -0.33 -0.14 -0.09 -0.04 2.88 2.28 3hxbB1 ASN 176 HB3 -0.03 -0.13 0.07 -0.04 2.79 2.65 3hxbB1 ASN 176 HD21 -0.11 0.33 -0.32 -0.04 7.03 6.89 3hxbB1 ASN 176 HD22 -0.23 -0.24 -0.35 -0.04 7.74 6.88 3hxbB1 PHE 177 H 0.26 0.18 0.13 -0.55 8.34 8.36 3hxbB1 PHE 177 HA -0.06 0.14 0.36 -0.75 4.62 4.30 3hxbB1 PHE 177 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 3hxbB1 PHE 177 HB3 -0.04 0.02 0.15 -0.04 3.06 3.15 3hxbB1 PHE 177 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 3hxbB1 PHE 177 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 3hxbB1 PHE 177 HZ 0.07 0.03 -0.01 -0.04 7.32 7.36 3hxbB1 ASP 178 H -0.77 -0.02 -0.39 -0.55 8.40 6.67 3hxbB1 ASP 178 HA -0.34 0.19 0.50 -0.75 4.63 4.24 3hxbB1 ASP 178 HB2 -0.42 0.07 0.10 -0.04 2.71 2.42 3hxbB1 ASP 178 HB3 -1.07 0.04 0.02 -0.04 2.70 1.65 3hxbB1 GLY 179 H -0.33 0.48 -0.32 -0.55 8.43 7.72 3hxbB1 GLY 179 HA2 -0.27 0.10 0.32 -0.51 4.01 3.65 3hxbB1 GLY 179 HA3 -0.18 0.05 0.47 -0.51 4.01 3.85 3hxbB1 GLY 180 H -0.60 -0.11 -0.39 -0.55 8.43 6.78 3hxbB1 GLY 180 HA2 -0.42 0.23 0.74 -0.51 4.01 4.05 3hxbB1 GLY 180 HA3 -0.70 -0.04 0.27 -0.51 4.01 3.03 3hxbB1 PHE 181 H -0.17 0.15 0.18 -0.55 8.34 7.95 3hxbB1 PHE 181 HA -0.20 0.51 0.97 -0.75 4.62 5.15 3hxbB1 PHE 181 HB2 -0.19 -0.11 -0.23 -0.04 3.15 2.58 3hxbB1 PHE 181 HB3 -0.18 0.14 -0.06 -0.04 3.06 2.92 3hxbB1 PHE 181 HD2 -0.18 0.01 -0.18 -0.04 7.28 6.88 3hxbB1 PHE 181 HE2 -0.12 0.02 -0.16 -0.04 7.38 7.07 3hxbB1 PHE 181 HZ -0.10 -0.01 -0.17 -0.04 7.32 7.01 3hxbB1 GLY 182 H -0.03 0.45 0.11 -0.55 8.43 8.42 3hxbB1 GLY 182 HA2 -0.03 0.08 0.70 -0.51 4.01 4.26 3hxbB1 GLY 182 HA3 -0.04 0.11 0.12 -0.51 4.01 3.69 3hxbB1 CYS 183 H -0.04 0.17 0.14 -0.55 8.50 8.22 3hxbB1 CYS 183 HA -0.07 -0.09 0.37 -0.75 4.58 4.03 3hxbB1 CYS 183 HB2 -0.02 0.05 0.14 -0.04 2.97 3.10 3hxbB1 CYS 183 HB3 -0.03 0.05 0.10 -0.04 2.97 3.05 3hxbB1 ARG 184 H -0.04 0.22 -0.09 -0.55 8.46 7.99 3hxbB1 ARG 184 HA 0.06 0.15 0.67 -0.75 4.34 4.47 3hxbB1 ARG 184 HB2 0.04 -0.15 -0.23 -0.04 1.90 1.51 3hxbB1 ARG 184 HB3 0.03 0.11 -0.17 -0.04 1.80 1.72 3hxbB1 ARG 184 HG2 0.14 0.08 0.03 -0.04 1.67 1.88 3hxbB1 ARG 184 HG3 0.19 0.01 -0.08 -0.04 1.67 1.75 3hxbB1 ARG 184 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 3hxbB1 ARG 184 HD3 0.08 -0.00 0.00 -0.04 3.22 3.26 3hxbB1 PRO 185 HA -0.12 0.15 0.55 -0.51 4.44 4.51 3hxbB1 PRO 185 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 3hxbB1 PRO 185 HB3 -0.08 0.16 0.09 -0.04 2.02 2.15 3hxbB1 PRO 185 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 3hxbB1 PRO 185 HG3 -0.38 0.13 -0.05 -0.04 2.03 1.69 3hxbB1 PRO 185 HD2 0.12 0.07 0.15 -0.04 3.68 3.98 3hxbB1 PRO 185 HD3 -0.17 0.09 0.13 -0.04 3.65 3.67 3hxbB1 GLY 186 H -0.06 0.25 0.18 -0.55 8.43 8.25 3hxbB1 GLY 186 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 3hxbB1 GLY 186 HA3 -0.01 0.10 0.66 -0.51 4.01 4.24 3hxbB1 SER 187 H -0.04 0.47 -0.20 -0.55 8.46 8.14 3hxbB1 SER 187 HA -0.01 0.06 0.38 -0.75 4.49 4.18 3hxbB1 SER 187 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 3hxbB1 SER 187 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 3hxbB1 GLU 188 H 0.01 0.07 0.17 -0.55 8.60 8.30 3hxbB1 GLU 188 HA 0.02 0.05 0.36 -0.75 4.29 3.96 3hxbB1 GLU 188 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 3hxbB1 GLU 188 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 3hxbB1 GLU 188 HG2 0.08 0.20 -0.06 -0.04 2.34 2.52 3hxbB1 GLU 188 HG3 0.10 -0.04 0.08 -0.04 2.34 2.43 3hxbB1 SER 189 H -0.09 0.06 0.07 -0.55 8.46 7.95 3hxbB1 SER 189 HA -0.20 0.25 0.19 -0.75 4.49 3.99 3hxbB1 SER 189 HB2 -0.50 0.01 0.06 -0.04 3.95 3.48 3hxbB1 SER 189 HB3 -1.06 0.03 -0.10 -0.04 3.93 2.76 3hxbB1 HIS 190 H -0.11 0.41 0.33 -0.55 8.41 8.50 3hxbB1 HIS 190 HA 0.13 0.26 0.84 -0.75 4.63 5.11 3hxbB1 HIS 190 HB2 0.02 0.16 -0.20 -0.04 3.26 3.20 3hxbB1 HIS 190 HB3 -0.03 -0.04 0.07 -0.04 3.20 3.16 3hxbB1 HIS 190 HD2 0.03 0.12 -0.03 -0.04 6.97 7.05 3hxbB1 HIS 190 HE1 0.46 0.05 0.01 -0.04 7.75 8.21 3hxbB1 ALA 191 H -0.29 0.84 0.35 -0.55 8.40 8.75 3hxbB1 ALA 191 HA 0.07 0.05 0.25 -0.75 4.34 3.96 3hxbB1 ALA 191 HB3 0.14 0.02 0.14 -0.04 1.41 1.67 3hxbB1 GLY 192 H -0.37 0.09 -0.18 -0.55 8.43 7.43 3hxbB1 GLY 192 HA2 -1.14 0.09 0.40 -0.51 4.01 2.85 3hxbB1 GLY 192 HA3 -0.45 0.02 0.26 -0.51 4.01 3.33 3hxbB1 GLN 193 H 0.18 0.13 -0.20 -0.55 8.47 8.04 3hxbB1 GLN 193 HA -0.14 0.01 0.44 -0.75 4.36 3.91 3hxbB1 GLN 193 HB2 0.00 0.26 0.08 -0.04 2.15 2.45 3hxbB1 GLN 193 HB3 -0.05 0.06 -0.31 -0.04 2.02 1.67 3hxbB1 GLN 193 HG2 0.10 -0.08 0.01 -0.04 2.40 2.40 3hxbB1 GLN 193 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.31 3hxbB1 GLN 193 HE21 -0.14 -0.17 -0.05 -0.04 6.97 6.57 3hxbB1 GLN 193 HE22 -0.11 0.16 -0.22 -0.04 7.69 7.48 3hxbB1 ILE 194 H -0.06 0.58 0.05 -0.55 8.25 8.27 3hxbB1 ILE 194 HA 0.01 0.02 0.57 -0.75 4.18 4.04 3hxbB1 ILE 194 HB -0.03 0.09 0.12 -0.04 1.89 2.02 3hxbB1 ILE 194 HG12 -0.09 -0.05 0.12 -0.04 1.49 1.43 3hxbB1 ILE 194 HG13 -0.16 0.05 0.15 -0.04 1.21 1.20 3hxbB1 ILE 194 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 3hxbB1 ILE 194 HD13 -0.53 0.00 -0.17 -0.04 0.88 0.15 3hxbB1 TYR 195 H -0.06 0.58 -0.13 -0.55 8.29 8.13 3hxbB1 TYR 195 HA -0.28 0.04 0.44 -0.75 4.56 4.01 3hxbB1 TYR 195 HB2 -0.27 0.05 0.16 -0.04 3.06 2.95 3hxbB1 TYR 195 HB3 -0.64 0.14 0.17 -0.04 2.98 2.61 3hxbB1 TYR 195 HD2 -0.48 0.00 -0.02 -0.04 7.15 6.61 3hxbB1 TYR 195 HE2 -0.21 0.03 -0.07 -0.04 6.85 6.56 3hxbB1 CYS 196 H -0.29 0.36 -0.21 -0.55 8.50 7.82 3hxbB1 CYS 196 HA -0.84 0.05 0.33 -0.75 4.58 3.37 3hxbB1 CYS 196 HB2 -0.23 0.03 0.09 -0.04 2.97 2.83 3hxbB1 CYS 196 HB3 -0.15 0.02 -0.17 -0.04 2.97 2.63 3hxbB1 CYS 197 H -0.36 0.60 -0.15 -0.55 8.50 8.04 3hxbB1 CYS 197 HA -0.34 0.01 0.49 -0.75 4.58 3.99 3hxbB1 CYS 197 HB2 -1.07 0.07 0.08 -0.04 2.97 2.00 3hxbB1 CYS 197 HB3 -1.52 -0.01 -0.11 -0.04 2.97 1.29 3hxbB1 THR 198 H -0.38 0.81 -0.05 -0.55 8.28 8.11 3hxbB1 THR 198 HA -0.22 0.02 0.54 -0.75 4.39 3.98 3hxbB1 THR 198 HB -0.14 -0.03 -0.05 -0.04 4.32 4.06 3hxbB1 THR 198 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.10 3hxbB1 GLY 199 H -0.44 0.67 -0.14 -0.55 8.43 7.97 3hxbB1 GLY 199 HA2 -0.27 -0.00 0.52 -0.51 4.01 3.75 3hxbB1 GLY 199 HA3 -0.52 0.16 0.29 -0.51 4.01 3.43 3hxbB1 PHE 200 H -0.01 0.52 -0.21 -0.55 8.34 8.09 3hxbB1 PHE 200 HA 0.01 -0.01 0.33 -0.75 4.62 4.20 3hxbB1 PHE 200 HB2 0.01 0.00 0.02 -0.04 3.15 3.14 3hxbB1 PHE 200 HB3 -0.15 0.14 0.16 -0.04 3.06 3.16 3hxbB1 PHE 200 HD2 -0.05 0.07 -0.34 -0.04 7.28 6.91 3hxbB1 PHE 200 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3hxbB1 PHE 200 HZ 0.08 -0.09 -0.43 -0.04 7.32 6.84 3hxbB1 LEU 201 H 0.04 0.59 -0.17 -0.55 8.37 8.29 3hxbB1 LEU 201 HA -0.03 0.02 0.43 -0.75 4.35 4.01 3hxbB1 LEU 201 HB2 -0.06 0.11 -0.01 -0.04 1.64 1.63 3hxbB1 LEU 201 HB3 -0.03 -0.12 -0.28 -0.04 1.64 1.18 3hxbB1 LEU 201 HG 0.06 0.14 0.00 -0.04 1.64 1.80 3hxbB1 LEU 201 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 3hxbB1 LEU 201 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.91 3hxbB1 ALA 202 H -0.09 0.57 -0.32 -0.55 8.40 8.01 3hxbB1 ALA 202 HA -0.05 0.01 0.61 -0.75 4.34 4.16 3hxbB1 ALA 202 HB3 -0.09 0.05 0.10 -0.04 1.41 1.44 3hxbB1 ILE 203 H -0.13 0.52 -0.10 -0.55 8.25 7.99 3hxbB1 ILE 203 HA -0.04 0.01 0.39 -0.75 4.18 3.79 3hxbB1 ILE 203 HB -0.22 0.10 0.08 -0.04 1.89 1.81 3hxbB1 ILE 203 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 3hxbB1 ILE 203 HG13 -0.19 -0.01 -0.00 -0.04 1.21 0.97 3hxbB1 ILE 203 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 3hxbB1 ILE 203 HD13 -0.36 -0.01 -0.23 -0.04 0.88 0.24 3hxbB1 THR 204 H -0.27 0.49 -0.19 -0.55 8.28 7.76 3hxbB1 THR 204 HA -0.14 0.12 0.66 -0.75 4.39 4.28 3hxbB1 THR 204 HB -0.15 -0.06 0.07 -0.04 4.32 4.14 3hxbB1 THR 204 HG23 -0.54 -0.01 -0.06 -0.04 1.22 0.57 3hxbB1 SER 205 H -0.06 0.43 -0.57 -0.55 8.46 7.71 3hxbB1 SER 205 HA 0.01 0.05 0.37 -0.75 4.49 4.16 3hxbB1 SER 205 HB2 0.01 0.20 0.17 -0.04 3.95 4.29 3hxbB1 SER 205 HB3 0.04 -0.10 0.24 -0.04 3.93 4.07 3hxbB1 GLN 206 H -0.03 0.88 0.08 -0.55 8.47 8.86 3hxbB1 GLN 206 HA -0.10 0.21 0.95 -0.75 4.36 4.66 3hxbB1 GLN 206 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.07 3hxbB1 GLN 206 HB3 -0.11 -0.07 0.11 -0.04 2.02 1.91 3hxbB1 GLN 206 HG2 -0.01 0.13 -0.76 -0.04 2.40 1.71 3hxbB1 GLN 206 HG3 0.02 -0.06 -0.13 -0.04 2.39 2.17 3hxbB1 GLN 206 HE21 0.12 -0.10 -0.02 -0.04 6.97 6.93 3hxbB1 GLN 206 HE22 0.06 0.27 -0.13 -0.04 7.69 7.84 3hxbB1 LEU 207 H 0.01 0.24 -0.11 -0.55 8.37 7.97 3hxbB1 LEU 207 HA -0.04 0.07 0.33 -0.75 4.35 3.96 3hxbB1 LEU 207 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 3hxbB1 LEU 207 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 3hxbB1 LEU 207 HG -0.03 -0.02 -0.27 -0.04 1.64 1.27 3hxbB1 LEU 207 HD13 -0.03 0.06 0.05 -0.04 0.93 0.96 3hxbB1 LEU 207 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 3hxbB1 HIS 208 H -0.02 0.10 -0.51 -0.55 8.41 7.43 3hxbB1 HIS 208 HA 0.01 0.12 0.47 -0.75 4.63 4.46 3hxbB1 HIS 208 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 3hxbB1 HIS 208 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 3hxbB1 HIS 208 HD2 0.01 -0.01 -0.19 -0.04 6.97 6.73 3hxbB1 HIS 208 HE1 0.01 0.15 0.09 -0.04 7.75 7.95 3hxbB1 GLN 209 H -0.37 0.48 -0.38 -0.55 8.47 7.66 3hxbB1 GLN 209 HA -0.06 0.15 0.75 -0.75 4.36 4.44 3hxbB1 GLN 209 HB2 -0.11 0.10 0.06 -0.04 2.15 2.15 3hxbB1 GLN 209 HB3 -0.06 -0.04 0.10 -0.04 2.02 1.98 3hxbB1 GLN 209 HG2 -0.37 -0.04 -0.22 -0.04 2.40 1.74 3hxbB1 GLN 209 HG3 -0.52 0.02 0.01 -0.04 2.39 1.86 3hxbB1 GLN 209 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3hxbB1 GLN 209 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 3hxbB1 VAL 210 H -0.03 0.31 -0.29 -0.55 8.24 7.68 3hxbB1 VAL 210 HA 0.02 0.06 0.54 -0.75 4.13 4.00 3hxbB1 VAL 210 HB 0.01 0.15 0.08 -0.04 2.12 2.31 3hxbB1 VAL 210 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 3hxbB1 VAL 210 HG23 0.11 -0.00 -0.08 -0.04 0.95 0.95 3hxbB1 ASN 211 H -0.04 0.21 0.14 -0.55 8.53 8.29 3hxbB1 ASN 211 HA 0.02 0.15 0.83 -0.75 4.76 5.00 3hxbB1 ASN 211 HB2 -0.02 0.13 0.13 -0.04 2.88 3.09 3hxbB1 ASN 211 HB3 -0.02 -0.04 0.26 -0.04 2.79 2.95 3hxbB1 ASN 211 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 3hxbB1 ASN 211 HD22 0.00 0.09 0.03 -0.04 7.74 7.82 3hxbB1 SER 212 H 0.02 0.34 0.08 -0.55 8.46 8.36 3hxbB1 SER 212 HA -0.00 0.06 0.17 -0.75 4.49 3.97 3hxbB1 SER 212 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 3hxbB1 SER 212 HB3 -0.11 0.13 0.00 -0.04 3.93 3.92 3hxbB1 ASP 213 H 0.09 0.09 -0.06 -0.55 8.40 7.98 3hxbB1 ASP 213 HA 0.49 0.15 0.47 -0.75 4.63 4.98 3hxbB1 ASP 213 HB2 0.15 -0.05 0.08 -0.04 2.71 2.85 3hxbB1 ASP 213 HB3 0.26 0.05 -0.02 -0.04 2.70 2.95 3hxbB1 LEU 214 H 0.14 0.05 -0.18 -0.55 8.37 7.83 3hxbB1 LEU 214 HA 0.29 0.09 0.61 -0.75 4.35 4.59 3hxbB1 LEU 214 HB2 0.09 -0.03 0.06 -0.04 1.64 1.72 3hxbB1 LEU 214 HB3 0.06 0.03 0.08 -0.04 1.64 1.78 3hxbB1 LEU 214 HG 0.09 0.20 -0.39 -0.04 1.64 1.50 3hxbB1 LEU 214 HD13 0.22 -0.01 0.03 -0.04 0.93 1.12 3hxbB1 LEU 214 HD23 0.00 0.03 -0.10 -0.04 0.89 0.78 3hxbB1 LEU 215 H 0.08 0.71 0.06 -0.55 8.37 8.67 3hxbB1 LEU 215 HA 0.07 0.12 0.58 -0.75 4.35 4.36 3hxbB1 LEU 215 HB2 -0.06 0.15 0.08 -0.04 1.64 1.77 3hxbB1 LEU 215 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 3hxbB1 LEU 215 HG 0.05 -0.01 -0.35 -0.04 1.64 1.30 3hxbB1 LEU 215 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 3hxbB1 LEU 215 HD23 0.07 0.03 -0.07 -0.04 0.89 0.87 3hxbB1 GLY 216 H 0.18 0.60 -0.21 -0.55 8.43 8.45 3hxbB1 GLY 216 HA2 0.15 -0.03 0.38 -0.51 4.01 4.01 3hxbB1 GLY 216 HA3 0.18 0.14 0.27 -0.51 4.01 4.10 3hxbB1 TRP 217 H 0.61 0.42 -0.31 -0.55 7.97 8.14 3hxbB1 TRP 217 HA 0.10 0.04 0.57 -0.75 4.62 4.58 3hxbB1 TRP 217 HB2 0.03 0.06 0.16 -0.04 3.23 3.44 3hxbB1 TRP 217 HB3 0.11 0.12 0.21 -0.04 3.23 3.62 3hxbB1 TRP 217 HD1 -0.14 0.01 0.04 -0.04 7.22 7.09 3hxbB1 TRP 217 HE1 -0.09 0.00 -0.02 -0.04 10.20 10.05 3hxbB1 TRP 217 HE3 0.06 0.08 0.03 -0.04 7.59 7.72 3hxbB1 TRP 217 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.33 3hxbB1 TRP 217 HZ3 0.05 -0.02 -0.00 -0.04 7.13 7.11 3hxbB1 TRP 217 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 3hxbB1 TRP 218 H 0.32 0.54 -0.04 -0.55 7.97 8.24 3hxbB1 TRP 218 HA -0.60 -0.02 0.39 -0.75 4.62 3.63 3hxbB1 TRP 218 HB2 -0.16 0.16 0.18 -0.04 3.23 3.36 3hxbB1 TRP 218 HB3 -0.13 0.10 0.07 -0.04 3.23 3.23 3hxbB1 TRP 218 HD1 -0.32 0.01 0.03 -0.04 7.22 6.90 3hxbB1 TRP 218 HE1 -0.19 -0.03 -0.01 -0.04 10.20 9.92 3hxbB1 TRP 218 HE3 -0.12 0.11 -0.42 -0.04 7.59 7.12 3hxbB1 TRP 218 HZ2 -0.11 0.04 -0.02 -0.04 7.44 7.31 3hxbB1 TRP 218 HZ3 -0.13 -0.03 -0.15 -0.04 7.13 6.79 3hxbB1 TRP 218 HH2 -0.16 0.10 0.02 -0.04 7.19 7.11 3hxbB1 LEU 219 H 0.27 0.65 -0.23 -0.55 8.37 8.52 3hxbB1 LEU 219 HA 0.11 -0.02 0.46 -0.75 4.35 4.15 3hxbB1 LEU 219 HB2 0.13 0.08 0.06 -0.04 1.64 1.87 3hxbB1 LEU 219 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.58 3hxbB1 LEU 219 HG 0.29 0.11 -0.04 -0.04 1.64 1.96 3hxbB1 LEU 219 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 3hxbB1 LEU 219 HD23 0.24 -0.03 -0.03 -0.04 0.89 1.03 3hxbB1 CYS 220 H 0.07 0.58 -0.18 -0.55 8.50 8.42 3hxbB1 CYS 220 HA -0.01 0.00 0.32 -0.75 4.58 4.14 3hxbB1 CYS 220 HB2 0.10 0.11 -0.03 -0.04 2.97 3.11 3hxbB1 CYS 220 HB3 0.25 0.02 0.04 -0.04 2.97 3.24 3hxbB1 GLU 221 H -0.34 0.55 -0.17 -0.55 8.60 8.10 3hxbB1 GLU 221 HA -0.23 0.09 0.60 -0.75 4.29 3.99 3hxbB1 GLU 221 HB2 -0.76 0.10 0.06 -0.04 2.09 1.45 3hxbB1 GLU 221 HB3 -0.48 -0.08 0.09 -0.04 1.99 1.48 3hxbB1 GLU 221 HG2 -0.60 0.10 0.04 -0.04 2.34 1.83 3hxbB1 GLU 221 HG3 -1.18 -0.09 -0.03 -0.04 2.34 1.01 3hxbB1 ARG 222 H -0.32 0.39 -0.66 -0.55 8.46 7.32 3hxbB1 ARG 222 HA -0.36 -0.03 0.49 -0.75 4.34 3.69 3hxbB1 ARG 222 HB2 -0.17 0.25 0.10 -0.04 1.90 2.04 3hxbB1 ARG 222 HB3 -0.19 -0.18 0.06 -0.04 1.80 1.45 3hxbB1 ARG 222 HG2 -0.39 0.15 0.11 -0.04 1.67 1.50 3hxbB1 ARG 222 HG3 -0.15 -0.09 0.03 -0.04 1.67 1.42 3hxbB1 ARG 222 HD2 -0.47 -0.15 -0.44 -0.04 3.22 2.12 3hxbB1 ARG 222 HD3 -0.46 -0.10 -0.24 -0.04 3.22 2.38 3hxbB1 GLN 223 H -0.15 0.46 -0.28 -0.55 8.47 7.96 3hxbB1 GLN 223 HA -0.15 0.09 0.47 -0.75 4.36 4.02 3hxbB1 GLN 223 HB2 -0.08 -0.06 0.06 -0.04 2.15 2.03 3hxbB1 GLN 223 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 3hxbB1 GLN 223 HG2 -0.07 0.07 -0.25 -0.04 2.40 2.11 3hxbB1 GLN 223 HG3 -0.11 0.11 -0.22 -0.04 2.39 2.13 3hxbB1 GLN 223 HE21 -0.00 0.23 0.13 -0.04 6.97 7.28 3hxbB1 GLN 223 HE22 -0.05 0.46 0.04 -0.04 7.69 8.10 3hxbB1 LEU 224 H -0.17 0.65 0.29 -0.55 8.37 8.60 3hxbB1 LEU 224 HA -0.09 0.22 0.64 -0.75 4.35 4.36 3hxbB1 LEU 224 HB2 -0.14 -0.10 0.12 -0.04 1.64 1.48 3hxbB1 LEU 224 HB3 -0.07 -0.05 0.12 -0.04 1.64 1.60 3hxbB1 LEU 224 HG -0.14 0.11 -0.10 -0.04 1.64 1.47 3hxbB1 LEU 224 HD13 -0.10 0.00 0.08 -0.04 0.93 0.88 3hxbB1 LEU 224 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.71 3hxbB1 PRO 225 HA -0.02 0.10 0.35 -0.51 4.44 4.36 3hxbB1 PRO 225 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 3hxbB1 PRO 225 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3hxbB1 PRO 225 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 3hxbB1 PRO 225 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 3hxbB1 PRO 225 HD2 -0.04 0.08 0.15 -0.04 3.68 3.83 3hxbB1 PRO 225 HD3 -0.05 0.23 0.22 -0.04 3.65 4.00 3hxbB1 SER 226 H -0.01 0.11 -0.21 -0.55 8.46 7.81 3hxbB1 SER 226 HA 0.07 0.09 0.61 -0.75 4.49 4.50 3hxbB1 SER 226 HB2 0.24 -0.03 0.08 -0.04 3.95 4.20 3hxbB1 SER 226 HB3 0.08 0.24 0.17 -0.04 3.93 4.38 3hxbB1 GLY 227 H -0.05 0.71 -0.38 -0.55 8.43 8.16 3hxbB1 GLY 227 HA2 -0.03 -0.01 0.17 -0.51 4.01 3.62 3hxbB1 GLY 227 HA3 0.04 0.24 0.42 -0.51 4.01 4.20 3hxbB1 GLY 228 H -0.42 -0.00 -0.46 -0.55 8.43 7.00 3hxbB1 GLY 228 HA2 -0.93 0.09 0.48 -0.51 4.01 3.13 3hxbB1 GLY 228 HA3 -1.94 -0.02 0.18 -0.51 4.01 1.71 3hxbB1 LEU 229 H -0.32 0.13 0.11 -0.55 8.37 7.74 3hxbB1 LEU 229 HA -0.18 0.42 0.86 -0.75 4.35 4.69 3hxbB1 LEU 229 HB2 -0.06 -0.09 -0.18 -0.04 1.64 1.27 3hxbB1 LEU 229 HB3 -0.10 0.11 -0.11 -0.04 1.64 1.50 3hxbB1 LEU 229 HG -0.11 -0.08 -0.04 -0.04 1.64 1.38 3hxbB1 LEU 229 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 3hxbB1 LEU 229 HD23 -0.10 0.03 -0.27 -0.04 0.89 0.51 3hxbB1 ASN 230 H -0.16 0.62 0.17 -0.55 8.53 8.61 3hxbB1 ASN 230 HA -0.02 0.04 0.81 -0.75 4.76 4.84 3hxbB1 ASN 230 HB2 -0.13 -0.18 -0.07 -0.04 2.88 2.46 3hxbB1 ASN 230 HB3 -0.10 0.06 -0.43 -0.04 2.79 2.29 3hxbB1 ASN 230 HD21 -0.19 -0.10 -0.00 -0.04 7.03 6.70 3hxbB1 ASN 230 HD22 -0.12 0.58 0.10 -0.04 7.74 8.26 3hxbB1 GLY 231 H -0.43 0.16 0.13 -0.55 8.43 7.75 3hxbB1 GLY 231 HA2 -0.28 0.16 0.73 -0.51 4.01 4.11 3hxbB1 GLY 231 HA3 -1.35 -0.07 0.36 -0.51 4.01 2.43 3hxbB1 ARG 232 H -0.24 0.23 0.07 -0.55 8.46 7.97 3hxbB1 ARG 232 HA -0.19 0.13 0.21 -0.75 4.34 3.73 3hxbB1 ARG 232 HB2 0.17 0.10 0.19 -0.04 1.90 2.32 3hxbB1 ARG 232 HB3 0.22 0.05 0.28 -0.04 1.80 2.31 3hxbB1 ARG 232 HG2 -0.02 -0.21 -0.17 -0.04 1.67 1.23 3hxbB1 ARG 232 HG3 0.03 0.18 -0.13 -0.04 1.67 1.71 3hxbB1 ARG 232 HD2 0.16 0.08 0.00 -0.04 3.22 3.43 3hxbB1 ARG 232 HD3 0.32 -0.08 -0.01 -0.04 3.22 3.41 3hxbB1 PRO 233 HA -0.22 0.12 0.38 -0.51 4.44 4.21 3hxbB1 PRO 233 HB2 -0.05 0.00 0.03 -0.04 2.28 2.22 3hxbB1 PRO 233 HB3 -0.15 0.07 0.10 -0.04 2.02 2.00 3hxbB1 PRO 233 HG2 -0.02 0.02 0.07 -0.04 2.03 2.05 3hxbB1 PRO 233 HG3 -0.43 0.12 0.04 -0.04 2.03 1.71 3hxbB1 PRO 233 HD2 0.10 0.09 0.17 -0.04 3.68 4.01 3hxbB1 PRO 233 HD3 -0.08 0.12 0.17 -0.04 3.65 3.82 3hxbB1 GLU 234 H -0.11 0.20 0.19 -0.55 8.60 8.34 3hxbB1 GLU 234 HA -0.05 0.03 0.37 -0.75 4.29 3.88 3hxbB1 GLU 234 HB2 -0.02 0.20 -0.11 -0.04 2.09 2.12 3hxbB1 GLU 234 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.08 3hxbB1 GLU 234 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 3hxbB1 GLU 234 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 3hxbB1 LYS 235 H -0.08 0.27 -0.26 -0.55 8.42 7.80 3hxbB1 LYS 235 HA -0.01 0.16 0.94 -0.75 4.32 4.66 3hxbB1 LYS 235 HB2 -0.09 -0.07 0.09 -0.04 1.87 1.76 3hxbB1 LYS 235 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.83 3hxbB1 LYS 235 HG2 -0.02 0.23 -0.25 -0.04 1.46 1.38 3hxbB1 LYS 235 HG3 -0.00 -0.11 -0.06 -0.04 1.46 1.25 3hxbB1 LYS 235 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.58 3hxbB1 LYS 235 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 3hxbB1 LYS 235 HE2 0.01 0.09 -0.22 -0.04 2.99 2.82 3hxbB1 LYS 235 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 3hxbB1 LEU 236 H 0.02 0.05 0.12 -0.55 8.37 8.02 3hxbB1 LEU 236 HA 0.00 0.23 0.49 -0.75 4.35 4.31 3hxbB1 LEU 236 HB2 0.06 -0.10 0.08 -0.04 1.64 1.64 3hxbB1 LEU 236 HB3 0.07 0.13 -0.20 -0.04 1.64 1.60 3hxbB1 LEU 236 HG 0.05 0.00 -0.09 -0.04 1.64 1.56 3hxbB1 LEU 236 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 3hxbB1 LEU 236 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3hxbB1 PRO 237 HA -0.03 0.12 0.07 -0.51 4.44 4.08 3hxbB1 PRO 237 HB2 -0.50 -0.04 -0.21 -0.04 2.28 1.49 3hxbB1 PRO 237 HB3 -0.27 0.12 -0.46 -0.04 2.02 1.37 3hxbB1 PRO 237 HG2 0.08 -0.02 0.05 -0.04 2.03 2.10 3hxbB1 PRO 237 HG3 -0.11 0.03 0.06 -0.04 2.03 1.97 3hxbB1 PRO 237 HD2 0.04 -0.00 0.14 -0.04 3.68 3.81 3hxbB1 PRO 237 HD3 -0.03 0.39 0.23 -0.04 3.65 4.19 3hxbB1 ASP 238 H 0.11 0.44 0.31 -0.55 8.40 8.70 3hxbB1 ASP 238 HA 0.33 0.21 0.17 -0.75 4.63 4.59 3hxbB1 ASP 238 HB2 0.09 0.15 0.19 -0.04 2.71 3.11 3hxbB1 ASP 238 HB3 0.15 0.20 -0.02 -0.04 2.70 2.98 3hxbB1 VAL 239 H 0.13 0.64 0.30 -0.55 8.24 8.76 3hxbB1 VAL 239 HA 0.12 0.10 0.29 -0.75 4.13 3.88 3hxbB1 VAL 239 HB 0.10 -0.04 0.12 -0.04 2.12 2.26 3hxbB1 VAL 239 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.68 3hxbB1 VAL 239 HG23 0.09 0.07 0.01 -0.04 0.95 1.08 3hxbB1 CYS 240 H -0.01 0.09 -0.17 -0.55 8.50 7.86 3hxbB1 CYS 240 HA -0.44 0.10 0.38 -0.75 4.58 3.87 3hxbB1 CYS 240 HB2 -0.18 0.01 0.04 -0.04 2.97 2.81 3hxbB1 CYS 240 HB3 -0.53 -0.08 0.09 -0.04 2.97 2.41 3hxbB1 TYR 241 H -0.41 0.08 -0.11 -0.55 8.29 7.31 3hxbB1 TYR 241 HA 0.02 -0.04 0.30 -0.75 4.56 4.09 3hxbB1 TYR 241 HB2 -0.01 0.12 0.03 -0.04 3.06 3.16 3hxbB1 TYR 241 HB3 0.01 0.13 -0.53 -0.04 2.98 2.55 3hxbB1 TYR 241 HD2 0.25 0.07 -0.01 -0.04 7.15 7.43 3hxbB1 TYR 241 HE2 0.43 -0.02 -0.00 -0.04 6.85 7.21 3hxbB1 SER 242 H -0.02 0.35 -0.43 -0.55 8.46 7.81 3hxbB1 SER 242 HA -0.03 0.03 0.38 -0.75 4.49 4.11 3hxbB1 SER 242 HB2 0.03 0.01 0.12 -0.04 3.95 4.08 3hxbB1 SER 242 HB3 0.02 0.02 0.04 -0.04 3.93 3.96 3hxbB1 TRP 243 H -0.15 0.45 -0.17 -0.55 7.97 7.55 3hxbB1 TRP 243 HA -0.26 0.03 0.30 -0.75 4.62 3.93 3hxbB1 TRP 243 HB2 -0.53 0.10 0.16 -0.04 3.23 2.91 3hxbB1 TRP 243 HB3 -1.14 0.06 0.23 -0.04 3.23 2.34 3hxbB1 TRP 243 HD1 -2.08 -0.05 -0.08 -0.04 7.22 4.97 3hxbB1 TRP 243 HE1 -0.28 0.05 -0.13 -0.04 10.20 9.79 3hxbB1 TRP 243 HE3 -0.18 0.02 -0.14 -0.04 7.59 7.25 3hxbB1 TRP 243 HZ2 0.15 0.05 -0.08 -0.04 7.44 7.53 3hxbB1 TRP 243 HZ3 -0.04 0.13 -0.26 -0.04 7.13 6.91 3hxbB1 TRP 243 HH2 0.05 0.03 -0.28 -0.04 7.19 6.95 3hxbB1 TRP 244 H -0.52 0.43 -0.05 -0.55 7.97 7.28 3hxbB1 TRP 244 HA -0.95 0.03 0.29 -0.75 4.62 3.22 3hxbB1 TRP 244 HB2 -0.09 -0.00 -0.01 -0.04 3.23 3.08 3hxbB1 TRP 244 HB3 -0.16 0.07 -0.13 -0.04 3.23 2.97 3hxbB1 TRP 244 HD1 -2.03 0.05 -0.08 -0.04 7.22 5.12 3hxbB1 TRP 244 HE1 -0.35 0.04 -0.06 -0.04 10.20 9.79 3hxbB1 TRP 244 HE3 0.23 -0.04 -0.16 -0.04 7.59 7.58 3hxbB1 TRP 244 HZ2 0.37 0.03 -0.05 -0.04 7.44 7.75 3hxbB1 TRP 244 HZ3 0.06 -0.03 -0.06 -0.04 7.13 7.06 3hxbB1 TRP 244 HH2 0.22 -0.00 -0.05 -0.04 7.19 7.32 3hxbB1 VAL 245 H 0.02 0.61 -0.23 -0.55 8.24 8.09 3hxbB1 VAL 245 HA 0.04 -0.02 0.41 -0.75 4.13 3.82 3hxbB1 VAL 245 HB -0.01 0.13 0.10 -0.04 2.12 2.29 3hxbB1 VAL 245 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 3hxbB1 VAL 245 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 3hxbB1 LEU 246 H -0.16 0.46 -0.17 -0.55 8.37 7.95 3hxbB1 LEU 246 HA -0.08 0.01 0.16 -0.75 4.35 3.69 3hxbB1 LEU 246 HB2 -0.07 0.14 0.13 -0.04 1.64 1.81 3hxbB1 LEU 246 HB3 -0.21 0.04 0.13 -0.04 1.64 1.56 3hxbB1 LEU 246 HG -0.04 -0.05 -0.19 -0.04 1.64 1.32 3hxbB1 LEU 246 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3hxbB1 LEU 246 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.89 3hxbB1 ALA 247 H -0.57 0.68 0.01 -0.55 8.40 7.97 3hxbB1 ALA 247 HA -0.39 -0.00 0.54 -0.75 4.34 3.73 3hxbB1 ALA 247 HB3 -1.11 0.04 0.09 -0.04 1.41 0.39 3hxbB1 SER 248 H -0.14 0.58 -0.20 -0.55 8.46 8.17 3hxbB1 SER 248 HA -0.11 -0.02 0.39 -0.75 4.49 3.99 3hxbB1 SER 248 HB2 -0.01 0.15 0.17 -0.04 3.95 4.21 3hxbB1 SER 248 HB3 -0.02 -0.09 -0.11 -0.04 3.93 3.67 3hxbB1 LEU 249 H -0.07 0.88 -0.04 -0.55 8.37 8.59 3hxbB1 LEU 249 HA -0.08 -0.01 0.32 -0.75 4.35 3.82 3hxbB1 LEU 249 HB2 -0.06 0.14 0.06 -0.04 1.64 1.74 3hxbB1 LEU 249 HB3 -0.08 -0.15 -0.47 -0.04 1.64 0.90 3hxbB1 LEU 249 HG -0.00 0.08 -0.07 -0.04 1.64 1.60 3hxbB1 LEU 249 HD13 0.01 0.00 -0.20 -0.04 0.93 0.70 3hxbB1 LEU 249 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 3hxbB1 LYS 250 H -0.10 0.79 -0.12 -0.55 8.42 8.44 3hxbB1 LYS 250 HA -0.05 -0.15 0.56 -0.75 4.32 3.93 3hxbB1 LYS 250 HB2 -0.04 0.03 0.16 -0.04 1.87 1.97 3hxbB1 LYS 250 HB3 -0.09 0.16 0.24 -0.04 1.79 2.06 3hxbB1 LYS 250 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3hxbB1 LYS 250 HG3 -0.02 -0.01 -0.21 -0.04 1.46 1.18 3hxbB1 LYS 250 HD2 -0.00 -0.10 0.08 -0.04 1.69 1.63 3hxbB1 LYS 250 HD3 0.02 0.07 0.05 -0.04 1.68 1.77 3hxbB1 LYS 250 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 3hxbB1 LYS 250 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3hxbB1 ILE 251 H -0.10 0.66 -0.09 -0.55 8.25 8.17 3hxbB1 ILE 251 HA -0.06 -0.02 0.39 -0.75 4.18 3.73 3hxbB1 ILE 251 HB -0.11 0.14 0.12 -0.04 1.89 2.00 3hxbB1 ILE 251 HG12 -0.10 -0.10 -0.09 -0.04 1.49 1.17 3hxbB1 ILE 251 HG13 -0.12 0.24 -0.01 -0.04 1.21 1.28 3hxbB1 ILE 251 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.62 3hxbB1 ILE 251 HD13 -0.26 0.01 -0.28 -0.04 0.88 0.31 3hxbB1 ILE 252 H -0.09 0.40 -0.39 -0.55 8.25 7.63 3hxbB1 ILE 252 HA -0.06 0.09 0.52 -0.75 4.18 3.98 3hxbB1 ILE 252 HB -0.07 -0.09 0.12 -0.04 1.89 1.80 3hxbB1 ILE 252 HG12 -0.08 0.18 -0.02 -0.04 1.49 1.52 3hxbB1 ILE 252 HG13 -0.17 0.01 -0.20 -0.04 1.21 0.81 3hxbB1 ILE 252 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.78 3hxbB1 ILE 252 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.69 3hxbB1 GLY 253 H -0.08 0.44 -0.44 -0.55 8.43 7.80 3hxbB1 GLY 253 HA2 -0.06 0.09 0.27 -0.51 4.01 3.81 3hxbB1 GLY 253 HA3 -0.09 -0.01 0.25 -0.51 4.01 3.66 3hxbB1 ARG 254 H -0.18 0.72 0.05 -0.55 8.46 8.49 3hxbB1 ARG 254 HA -0.58 0.16 0.84 -0.75 4.34 4.02 3hxbB1 ARG 254 HB2 -0.44 0.01 -0.04 -0.04 1.90 1.39 3hxbB1 ARG 254 HB3 -1.41 -0.05 0.08 -0.04 1.80 0.38 3hxbB1 ARG 254 HG2 -0.43 0.12 -0.68 -0.04 1.67 0.64 3hxbB1 ARG 254 HG3 -0.62 0.03 -0.16 -0.04 1.67 0.88 3hxbB1 ARG 254 HD2 -2.80 -0.07 -0.07 -0.04 3.22 0.24 3hxbB1 ARG 254 HD3 -0.73 0.18 -0.16 -0.04 3.22 2.46 3hxbB1 LEU 255 H -0.06 0.18 -0.15 -0.55 8.37 7.80 3hxbB1 LEU 255 HA -0.03 0.06 0.32 -0.75 4.35 3.95 3hxbB1 LEU 255 HB2 -0.02 0.00 0.02 -0.04 1.64 1.60 3hxbB1 LEU 255 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 3hxbB1 LEU 255 HG 0.05 -0.01 -0.18 -0.04 1.64 1.46 3hxbB1 LEU 255 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3hxbB1 LEU 255 HD23 0.03 0.05 -0.02 -0.04 0.89 0.91 3hxbB1 HIS 256 H 0.33 0.09 -0.31 -0.55 8.41 7.98 3hxbB1 HIS 256 HA 0.08 0.15 0.59 -0.75 4.63 4.69 3hxbB1 HIS 256 HB2 0.11 0.01 0.10 -0.04 3.26 3.45 3hxbB1 HIS 256 HB3 0.05 -0.01 0.06 -0.04 3.20 3.26 3hxbB1 HIS 256 HD2 0.27 -0.02 -0.12 -0.04 6.97 7.06 3hxbB1 HIS 256 HE1 -0.24 0.21 0.10 -0.04 7.75 7.78 3hxbB1 TRP 257 H -0.17 0.56 -0.36 -0.55 7.97 7.45 3hxbB1 TRP 257 HA -0.14 0.03 0.47 -0.75 4.62 4.23 3hxbB1 TRP 257 HB2 -0.13 0.18 0.10 -0.04 3.23 3.34 3hxbB1 TRP 257 HB3 -0.06 -0.04 0.10 -0.04 3.23 3.20 3hxbB1 TRP 257 HD1 -0.60 -0.03 -0.30 -0.04 7.22 6.25 3hxbB1 TRP 257 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.06 3hxbB1 TRP 257 HE3 0.04 0.10 -0.36 -0.04 7.59 7.34 3hxbB1 TRP 257 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.38 3hxbB1 TRP 257 HZ3 0.10 0.09 0.07 -0.04 7.13 7.34 3hxbB1 TRP 257 HH2 0.03 -0.12 0.04 -0.04 7.19 7.09 3hxbB1 ILE 258 H 0.11 0.27 -0.58 -0.55 8.25 7.49 3hxbB1 ILE 258 HA 0.05 0.14 0.75 -0.75 4.18 4.37 3hxbB1 ILE 258 HB 0.04 0.06 -0.02 -0.04 1.89 1.93 3hxbB1 ILE 258 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.32 3hxbB1 ILE 258 HG13 -0.01 -0.04 0.03 -0.04 1.21 1.15 3hxbB1 ILE 258 HG23 0.03 -0.00 -0.36 -0.04 0.93 0.56 3hxbB1 ILE 258 HD13 0.01 0.05 -0.11 -0.04 0.88 0.79 3hxbB1 ASP 259 H 0.02 0.21 0.08 -0.55 8.40 8.16 3hxbB1 ASP 259 HA 0.04 0.08 0.66 -0.75 4.63 4.66 3hxbB1 ASP 259 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 3hxbB1 ASP 259 HB3 0.01 0.00 0.20 -0.04 2.70 2.87 3hxbB1 ARG 260 H 0.05 0.30 0.19 -0.55 8.46 8.44 3hxbB1 ARG 260 HA 0.04 0.11 0.29 -0.75 4.34 4.03 3hxbB1 ARG 260 HB2 0.05 -0.03 0.17 -0.04 1.90 2.06 3hxbB1 ARG 260 HB3 0.05 0.04 -0.04 -0.04 1.80 1.81 3hxbB1 ARG 260 HG2 0.05 0.08 0.04 -0.04 1.67 1.80 3hxbB1 ARG 260 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 3hxbB1 ARG 260 HD2 0.08 0.19 0.01 -0.04 3.22 3.45 3hxbB1 ARG 260 HD3 0.08 -0.01 0.11 -0.04 3.22 3.36 3hxbB1 GLU 261 H 0.04 0.10 -0.05 -0.55 8.60 8.14 3hxbB1 GLU 261 HA 0.04 0.11 0.45 -0.75 4.29 4.14 3hxbB1 GLU 261 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 3hxbB1 GLU 261 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 3hxbB1 GLU 261 HG2 0.03 0.03 -0.26 -0.04 2.34 2.10 3hxbB1 GLU 261 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 3hxbB1 LYS 262 H 0.03 0.07 -0.21 -0.55 8.42 7.77 3hxbB1 LYS 262 HA 0.05 0.07 0.35 -0.75 4.32 4.04 3hxbB1 LYS 262 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 3hxbB1 LYS 262 HB3 0.03 0.06 -0.02 -0.04 1.79 1.81 3hxbB1 LYS 262 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 3hxbB1 LYS 262 HG3 0.02 -0.11 0.01 -0.04 1.46 1.35 3hxbB1 LYS 262 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3hxbB1 LYS 262 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3hxbB1 LYS 262 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.84 3hxbB1 LYS 262 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 3hxbB1 LEU 263 H 0.04 0.36 -0.28 -0.55 8.37 7.95 3hxbB1 LEU 263 HA 0.06 0.20 0.40 -0.75 4.35 4.25 3hxbB1 LEU 263 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 3hxbB1 LEU 263 HB3 0.04 0.05 0.09 -0.04 1.64 1.77 3hxbB1 LEU 263 HG 0.06 -0.06 -0.27 -0.04 1.64 1.34 3hxbB1 LEU 263 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 3hxbB1 LEU 263 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3hxbB1 ARG 264 H 0.06 0.66 -0.04 -0.55 8.46 8.58 3hxbB1 ARG 264 HA 0.07 -0.02 0.37 -0.75 4.34 4.01 3hxbB1 ARG 264 HB2 0.05 0.12 0.12 -0.04 1.90 2.15 3hxbB1 ARG 264 HB3 0.06 0.09 0.14 -0.04 1.80 2.04 3hxbB1 ARG 264 HG2 0.06 -0.05 -0.22 -0.04 1.67 1.42 3hxbB1 ARG 264 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.63 3hxbB1 ARG 264 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.12 3hxbB1 ARG 264 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 3hxbB1 SER 265 H 0.08 0.47 -0.31 -0.55 8.46 8.15 3hxbB1 SER 265 HA 0.05 0.00 0.37 -0.75 4.49 4.16 3hxbB1 SER 265 HB2 0.07 0.13 0.06 -0.04 3.95 4.18 3hxbB1 SER 265 HB3 0.05 -0.02 0.02 -0.04 3.93 3.93 3hxbB1 PHE 266 H 0.21 0.46 -0.23 -0.55 8.34 8.22 3hxbB1 PHE 266 HA 0.02 0.02 0.48 -0.75 4.62 4.38 3hxbB1 PHE 266 HB2 0.01 0.16 -0.05 -0.04 3.15 3.23 3hxbB1 PHE 266 HB3 0.01 0.15 -0.01 -0.04 3.06 3.17 3hxbB1 PHE 266 HD2 0.01 0.11 -0.20 -0.04 7.28 7.15 3hxbB1 PHE 266 HE2 0.00 -0.06 -0.17 -0.04 7.38 7.11 3hxbB1 PHE 266 HZ 0.01 0.09 -0.19 -0.04 7.32 7.18 3hxbB1 ILE 267 H 0.19 0.57 -0.22 -0.55 8.25 8.24 3hxbB1 ILE 267 HA 0.08 -0.04 0.22 -0.75 4.18 3.68 3hxbB1 ILE 267 HB 0.09 0.16 0.12 -0.04 1.89 2.22 3hxbB1 ILE 267 HG12 0.14 -0.12 -0.03 -0.04 1.49 1.44 3hxbB1 ILE 267 HG13 0.22 0.16 0.00 -0.04 1.21 1.55 3hxbB1 ILE 267 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3hxbB1 ILE 267 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 3hxbB1 LEU 268 H 0.08 0.63 -0.10 -0.55 8.37 8.43 3hxbB1 LEU 268 HA 0.14 -0.08 0.42 -0.75 4.35 4.08 3hxbB1 LEU 268 HB2 0.04 0.12 0.04 -0.04 1.64 1.80 3hxbB1 LEU 268 HB3 0.03 -0.06 -0.22 -0.04 1.64 1.35 3hxbB1 LEU 268 HG 0.10 0.11 -0.04 -0.04 1.64 1.77 3hxbB1 LEU 268 HD13 0.05 -0.02 -0.30 -0.04 0.93 0.62 3hxbB1 LEU 268 HD23 0.14 -0.00 -0.23 -0.04 0.89 0.76 3hxbB1 ALA 269 H -0.05 0.50 -0.29 -0.55 8.40 8.01 3hxbB1 ALA 269 HA -0.08 0.05 0.58 -0.75 4.34 4.14 3hxbB1 ALA 269 HB3 -0.15 0.01 0.15 -0.04 1.41 1.38 3hxbB1 CYS 270 H -0.08 0.51 -0.57 -0.55 8.50 7.82 3hxbB1 CYS 270 HA -0.13 -0.05 0.54 -0.75 4.58 4.18 3hxbB1 CYS 270 HB2 0.10 0.26 0.07 -0.04 2.97 3.36 3hxbB1 CYS 270 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 3hxbB1 GLN 271 H -0.12 0.42 -0.14 -0.55 8.47 8.07 3hxbB1 GLN 271 HA -0.48 0.06 0.61 -0.75 4.36 3.80 3hxbB1 GLN 271 HB2 -0.17 0.17 0.12 -0.04 2.15 2.23 3hxbB1 GLN 271 HB3 -0.21 -0.08 -0.09 -0.04 2.02 1.60 3hxbB1 GLN 271 HG2 -1.25 -0.07 -0.02 -0.04 2.40 1.02 3hxbB1 GLN 271 HG3 -0.42 0.08 0.09 -0.04 2.39 2.09 3hxbB1 GLN 271 HE21 0.01 0.58 0.22 -0.04 6.97 7.74 3hxbB1 GLN 271 HE22 -0.05 0.33 0.13 -0.04 7.69 8.06 3hxbB1 ASP 272 H -0.20 0.51 0.09 -0.55 8.40 8.25 3hxbB1 ASP 272 HA -0.11 0.14 0.87 -0.75 4.63 4.77 3hxbB1 ASP 272 HB2 -0.13 0.08 0.06 -0.04 2.71 2.68 3hxbB1 ASP 272 HB3 -0.17 0.20 0.18 -0.04 2.70 2.87 3hxbB1 GLU 273 H -0.10 0.27 0.06 -0.55 8.60 8.29 3hxbB1 GLU 273 HA -0.13 0.07 0.28 -0.75 4.29 3.76 3hxbB1 GLU 273 HB2 -0.07 0.02 0.03 -0.04 2.09 2.04 3hxbB1 GLU 273 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 3hxbB1 GLU 273 HG2 -0.07 0.08 0.11 -0.04 2.34 2.41 3hxbB1 GLU 273 HG3 -0.06 -0.06 0.05 -0.04 2.34 2.23 3hxbB1 GLU 274 H -0.08 -0.02 -0.25 -0.55 8.60 7.71 3hxbB1 GLU 274 HA -0.05 0.20 0.74 -0.75 4.29 4.43 3hxbB1 THR 275 H -0.07 -0.01 -0.00 -0.55 8.28 7.65 3hxbB1 THR 275 HA -0.02 0.15 0.55 -0.75 4.39 4.33 3hxbB1 THR 275 HB 0.00 0.00 0.07 -0.04 4.32 4.36 3hxbB1 THR 275 HG23 -0.02 -0.03 -0.00 -0.04 1.22 1.13 3hxbB1 GLY 276 H -0.13 0.27 -0.15 -0.55 8.43 7.88 3hxbB1 GLY 276 HA2 -0.21 0.04 0.24 -0.51 4.01 3.57 3hxbB1 GLY 276 HA3 -0.07 0.20 0.51 -0.51 4.01 4.14 3hxbB1 GLY 277 H 0.29 0.04 0.01 -0.55 8.43 8.22 3hxbB1 GLY 277 HA2 0.10 -0.01 0.33 -0.51 4.01 3.92 3hxbB1 GLY 277 HA3 -0.69 0.12 0.58 -0.51 4.01 3.51 3hxbB1 PHE 278 H 0.11 0.10 0.09 -0.55 8.34 8.09 3hxbB1 PHE 278 HA -0.11 0.24 0.75 -0.75 4.62 4.74 3hxbB1 PHE 278 HB2 -0.15 -0.12 -0.34 -0.04 3.15 2.49 3hxbB1 PHE 278 HB3 -0.11 0.17 -0.21 -0.04 3.06 2.87 3hxbB1 PHE 278 HD2 -0.28 -0.01 -0.09 -0.04 7.28 6.85 3hxbB1 PHE 278 HE2 -0.40 0.05 -0.18 -0.04 7.38 6.80 3hxbB1 PHE 278 HZ -0.12 -0.02 -0.18 -0.04 7.32 6.96 3hxbB1 ALA 279 H 0.01 0.67 0.02 -0.55 8.40 8.56 3hxbB1 ALA 279 HA -0.07 0.07 0.78 -0.75 4.34 4.36 3hxbB1 ALA 279 HB3 -0.09 0.01 -0.26 -0.04 1.41 1.02 3hxbB1 ASP 280 H -0.34 0.21 0.02 -0.55 8.40 7.74 3hxbB1 ASP 280 HA -0.53 -0.10 0.54 -0.75 4.63 3.79 3hxbB1 ASP 280 HB2 -0.39 0.05 0.14 -0.04 2.71 2.47 3hxbB1 ASP 280 HB3 -0.15 -0.05 0.15 -0.04 2.70 2.61 3hxbB1 ARG 281 H -0.09 0.16 0.03 -0.55 8.46 8.01 3hxbB1 ARG 281 HA -0.10 0.17 0.39 -0.75 4.34 4.06 3hxbB1 ARG 281 HB2 -0.00 0.10 0.03 -0.04 1.90 1.99 3hxbB1 ARG 281 HB3 0.12 0.11 0.12 -0.04 1.80 2.12 3hxbB1 ARG 281 HG2 0.02 -0.16 -0.18 -0.04 1.67 1.30 3hxbB1 ARG 281 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 3hxbB1 ARG 281 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 3hxbB1 ARG 281 HD3 0.08 0.03 -0.02 -0.04 3.22 3.26 3hxbB1 PRO 282 HA -0.14 0.23 0.38 -0.51 4.44 4.40 3hxbB1 PRO 282 HB2 -0.08 -0.04 0.08 -0.04 2.28 2.20 3hxbB1 PRO 282 HB3 -0.13 0.17 0.15 -0.04 2.02 2.17 3hxbB1 PRO 282 HG2 -0.14 -0.02 -0.02 -0.04 2.03 1.81 3hxbB1 PRO 282 HG3 -0.35 0.14 -0.04 -0.04 2.03 1.73 3hxbB1 PRO 282 HD2 -0.10 0.04 0.09 -0.04 3.68 3.67 3hxbB1 PRO 282 HD3 -0.51 0.14 0.07 -0.04 3.65 3.30 3hxbB1 GLY 283 H -0.09 0.28 0.21 -0.55 8.43 8.29 3hxbB1 GLY 283 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.83 3hxbB1 GLY 283 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 3hxbB1 ASP 284 H -0.06 0.41 -0.47 -0.55 8.40 7.72 3hxbB1 ASP 284 HA -0.03 0.10 0.71 -0.75 4.63 4.66 3hxbB1 ASP 284 HB2 -0.06 0.16 0.09 -0.04 2.71 2.85 3hxbB1 ASP 284 HB3 -0.06 -0.08 0.09 -0.04 2.70 2.62 3hxbB1 MET 285 H -0.02 0.09 0.14 -0.55 8.47 8.13 3hxbB1 MET 285 HA -0.03 0.12 0.64 -0.75 4.52 4.50 3hxbB1 MET 285 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 3hxbB1 MET 285 HB3 0.03 -0.00 0.09 -0.04 2.03 2.11 3hxbB1 MET 285 HG2 0.01 -0.04 0.09 -0.04 2.63 2.64 3hxbB1 MET 285 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 3hxbB1 MET 285 HE3 0.09 -0.03 0.02 -0.04 2.10 2.14 3hxbB1 VAL 286 H -0.05 0.11 0.13 -0.55 8.24 7.88 3hxbB1 VAL 286 HA -0.05 0.08 0.01 -0.75 4.13 3.42 3hxbB1 VAL 286 HB -0.16 -0.04 0.08 -0.04 2.12 1.96 3hxbB1 VAL 286 HG13 -0.55 0.03 -0.13 -0.04 0.97 0.28 3hxbB1 VAL 286 HG23 -0.19 0.07 -0.46 -0.04 0.95 0.33 3hxbB1 ASP 287 H 0.06 0.63 0.31 -0.55 8.40 8.86 3hxbB1 ASP 287 HA 0.23 0.15 0.15 -0.75 4.63 4.40 3hxbB1 ASP 287 HB2 0.12 -0.02 0.21 -0.04 2.71 2.97 3hxbB1 ASP 287 HB3 0.15 0.29 0.27 -0.04 2.70 3.36 3hxbB1 PRO 288 HA 0.02 0.08 0.53 -0.51 4.44 4.56 3hxbB1 PRO 288 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 3hxbB1 PRO 288 HB3 -0.17 0.10 0.07 -0.04 2.02 1.98 3hxbB1 PRO 288 HG2 -1.42 0.10 0.05 -0.04 2.03 0.72 3hxbB1 PRO 288 HG3 -0.90 0.10 0.03 -0.04 2.03 1.22 3hxbB1 PRO 288 HD2 -0.13 0.09 0.18 -0.04 3.68 3.79 3hxbB1 PRO 288 HD3 -0.14 0.17 0.16 -0.04 3.65 3.80 3hxbB1 PHE 289 H -0.07 0.12 -0.23 -0.55 8.34 7.60 3hxbB1 PHE 289 HA -1.44 0.15 0.49 -0.75 4.62 3.06 3hxbB1 PHE 289 HB2 -1.05 0.05 0.07 -0.04 3.15 2.17 3hxbB1 PHE 289 HB3 -0.70 -0.04 0.07 -0.04 3.06 2.35 3hxbB1 PHE 289 HD2 -2.35 0.01 -0.05 -0.04 7.28 4.84 3hxbB1 PHE 289 HE2 -0.35 -0.00 -0.05 -0.04 7.38 6.94 3hxbB1 PHE 289 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 3hxbB1 HIS 290 H -0.14 0.16 -0.14 -0.55 8.41 7.74 3hxbB1 HIS 290 HA -0.47 0.04 0.23 -0.75 4.63 3.67 3hxbB1 HIS 290 HB2 -0.06 0.23 -0.24 -0.04 3.26 3.14 3hxbB1 HIS 290 HB3 -0.10 0.15 -0.36 -0.04 3.20 2.85 3hxbB1 HIS 290 HD2 -0.13 -0.10 -0.07 -0.04 6.97 6.63 3hxbB1 HIS 290 HE1 0.07 0.06 -0.02 -0.04 7.75 7.81 3hxbB1 THR 291 H -0.13 0.23 -0.48 -0.55 8.28 7.34 3hxbB1 THR 291 HA 0.10 0.02 0.53 -0.75 4.39 4.28 3hxbB1 THR 291 HB 0.01 0.12 0.14 -0.04 4.32 4.55 3hxbB1 THR 291 HG23 0.14 0.02 -0.05 -0.04 1.22 1.29 3hxbB1 LEU 292 H -0.38 0.43 -0.16 -0.55 8.37 7.72 3hxbB1 LEU 292 HA -0.27 0.05 0.40 -0.75 4.35 3.77 3hxbB1 LEU 292 HB2 -0.32 0.15 0.19 -0.04 1.64 1.63 3hxbB1 LEU 292 HB3 -0.78 0.09 0.21 -0.04 1.64 1.11 3hxbB1 LEU 292 HG -0.30 -0.05 -0.34 -0.04 1.64 0.92 3hxbB1 LEU 292 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 3hxbB1 LEU 292 HD23 -0.32 0.02 0.02 -0.04 0.89 0.57 3hxbB1 PHE 293 H -0.61 0.36 -0.17 -0.55 8.34 7.37 3hxbB1 PHE 293 HA -0.90 0.06 0.38 -0.75 4.62 3.40 3hxbB1 PHE 293 HB2 -0.74 -0.02 -0.02 -0.04 3.15 2.33 3hxbB1 PHE 293 HB3 -0.51 0.08 -0.00 -0.04 3.06 2.58 3hxbB1 PHE 293 HD2 -1.12 -0.08 -0.13 -0.04 7.28 5.91 3hxbB1 PHE 293 HE2 -0.51 0.01 -0.06 -0.04 7.38 6.78 3hxbB1 PHE 293 HZ 0.18 0.02 -0.05 -0.04 7.32 7.43 3hxbB1 GLY 294 H -0.47 0.40 -0.37 -0.55 8.43 7.44 3hxbB1 GLY 294 HA2 -0.41 0.05 0.51 -0.51 4.01 3.65 3hxbB1 GLY 294 HA3 -1.27 0.11 0.26 -0.51 4.01 2.59 3hxbB1 ILE 295 H -0.62 0.50 -0.13 -0.55 8.25 7.45 3hxbB1 ILE 295 HA -0.22 0.00 0.38 -0.75 4.18 3.59 3hxbB1 ILE 295 HB -0.25 0.12 0.15 -0.04 1.89 1.88 3hxbB1 ILE 295 HG12 -0.30 0.07 0.05 -0.04 1.49 1.28 3hxbB1 ILE 295 HG13 -0.05 -0.01 -0.04 -0.04 1.21 1.07 3hxbB1 ILE 295 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.64 3hxbB1 ILE 295 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 3hxbB1 ALA 296 H -0.38 0.83 -0.00 -0.55 8.40 8.29 3hxbB1 ALA 296 HA -0.25 0.04 0.47 -0.75 4.34 3.85 3hxbB1 ALA 296 HB3 -1.10 -0.00 0.00 -0.04 1.41 0.27 3hxbB1 GLY 297 H -0.19 0.48 -0.40 -0.55 8.43 7.77 3hxbB1 GLY 297 HA2 0.36 -0.01 0.32 -0.51 4.01 4.18 3hxbB1 GLY 297 HA3 0.08 0.10 0.24 -0.51 4.01 3.93 3hxbB1 LEU 298 H -0.08 0.43 -0.29 -0.55 8.37 7.88 3hxbB1 LEU 298 HA 0.03 0.04 0.39 -0.75 4.35 4.06 3hxbB1 LEU 298 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 3hxbB1 LEU 298 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 3hxbB1 LEU 298 HG -0.07 0.22 0.02 -0.04 1.64 1.77 3hxbB1 LEU 298 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 3hxbB1 LEU 298 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3hxbB1 SER 299 H -0.01 0.56 -0.16 -0.55 8.46 8.31 3hxbB1 SER 299 HA 0.03 -0.02 0.59 -0.75 4.49 4.34 3hxbB1 SER 299 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 3hxbB1 SER 299 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 3hxbB1 LEU 300 H 0.14 0.59 -0.05 -0.55 8.37 8.50 3hxbB1 LEU 300 HA 0.11 0.02 0.48 -0.75 4.35 4.20 3hxbB1 LEU 300 HB2 0.27 0.09 0.09 -0.04 1.64 2.05 3hxbB1 LEU 300 HB3 0.11 -0.02 -0.11 -0.04 1.64 1.58 3hxbB1 LEU 300 HG 0.41 0.01 -0.03 -0.04 1.64 1.99 3hxbB1 LEU 300 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3hxbB1 LEU 300 HD23 0.12 -0.01 0.06 -0.04 0.89 1.02 3hxbB1 LEU 301 H 0.07 0.31 -0.41 -0.55 8.37 7.80 3hxbB1 LEU 301 HA 0.05 0.05 0.64 -0.75 4.35 4.34 3hxbB1 LEU 301 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 3hxbB1 LEU 301 HB3 0.05 -0.08 0.05 -0.04 1.64 1.61 3hxbB1 LEU 301 HG 0.06 0.21 0.02 -0.04 1.64 1.89 3hxbB1 LEU 301 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 3hxbB1 LEU 301 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 3hxbB1 GLY 302 H 0.05 0.29 -0.22 -0.55 8.43 8.01 3hxbB1 GLY 302 HA2 0.04 0.07 0.17 -0.51 4.01 3.78 3hxbB1 GLY 302 HA3 0.04 0.08 0.61 -0.51 4.01 4.23 3hxbB1 GLU 303 H 0.04 0.27 0.24 -0.55 8.60 8.60 3hxbB1 GLU 303 HA 0.04 0.03 0.63 -0.75 4.29 4.23 3hxbB1 GLU 303 HB2 0.04 0.19 -0.06 -0.04 2.09 2.22 3hxbB1 GLU 303 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 3hxbB1 GLU 303 HG2 0.05 -0.01 -0.09 -0.04 2.34 2.25 3hxbB1 GLU 303 HG3 0.04 -0.15 -0.10 -0.04 2.34 2.09 3hxbB1 GLU 304 H 0.03 0.14 0.19 -0.55 8.60 8.41 3hxbB1 GLU 304 HA 0.03 0.21 0.33 -0.75 4.29 4.10 3hxbB1 GLN 305 H 0.03 -0.02 -0.18 -0.55 8.47 7.76 3hxbB1 GLN 305 HA 0.03 0.13 0.58 -0.75 4.36 4.34 3hxbB1 GLN 305 HB2 0.04 -0.02 -0.05 -0.04 2.15 2.08 3hxbB1 GLN 305 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 3hxbB1 GLN 305 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 3hxbB1 GLN 305 HG3 0.03 -0.05 0.04 -0.04 2.39 2.38 3hxbB1 GLN 305 HE21 0.02 -0.03 0.03 -0.04 6.97 6.96 3hxbB1 GLN 305 HE22 0.03 0.05 0.03 -0.04 7.69 7.75 3hxbB1 ILE 306 H 0.03 0.32 -0.45 -0.55 8.25 7.60 3hxbB1 ILE 306 HA 0.02 0.21 0.80 -0.75 4.18 4.46 3hxbB1 ILE 306 HB 0.02 0.05 0.03 -0.04 1.89 1.95 3hxbB1 ILE 306 HG12 0.03 0.01 -0.18 -0.04 1.49 1.32 3hxbB1 ILE 306 HG13 0.04 -0.20 -0.28 -0.04 1.21 0.73 3hxbB1 ILE 306 HG23 -0.01 0.06 -0.11 -0.04 0.93 0.83 3hxbB1 ILE 306 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 3hxbB1 LYS 307 H 0.02 0.57 0.27 -0.55 8.42 8.73 3hxbB1 LYS 307 HA 0.03 0.07 0.51 -0.75 4.32 4.17 3hxbB1 LYS 307 HB2 0.02 -0.08 0.17 -0.04 1.87 1.94 3hxbB1 LYS 307 HB3 0.03 -0.05 0.10 -0.04 1.79 1.83 3hxbB1 LYS 307 HG2 0.03 -0.02 0.09 -0.04 1.46 1.51 3hxbB1 LYS 307 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 3hxbB1 LYS 307 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3hxbB1 LYS 307 HD3 0.02 -0.12 0.05 -0.04 1.68 1.60 3hxbB1 LYS 307 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 3hxbB1 LYS 307 HE3 0.03 -0.01 0.11 -0.04 2.99 3.09 3hxbB1 PRO 308 HA 0.05 0.14 0.57 -0.51 4.44 4.69 3hxbB1 PRO 308 HB2 0.05 -0.12 0.01 -0.04 2.28 2.18 3hxbB1 PRO 308 HB3 0.05 0.10 0.07 -0.04 2.02 2.20 3hxbB1 PRO 308 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 3hxbB1 PRO 308 HG3 0.04 0.12 0.08 -0.04 2.03 2.22 3hxbB1 PRO 308 HD2 0.03 -0.03 0.23 -0.04 3.68 3.88 3hxbB1 PRO 308 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 3hxbB1 VAL 309 H 0.09 0.24 0.12 -0.55 8.24 8.14 3hxbB1 VAL 309 HA 0.09 0.04 0.67 -0.75 4.13 4.18 3hxbB1 VAL 309 HB 0.01 0.09 -0.11 -0.04 2.12 2.07 3hxbB1 VAL 309 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 3hxbB1 VAL 309 HG23 0.01 0.02 -0.24 -0.04 0.95 0.69 3hxbB1 SER 310 H 0.18 0.69 0.23 -0.55 8.46 9.01 3hxbB1 SER 310 HA 0.18 0.22 0.73 -0.75 4.49 4.87 3hxbB1 SER 310 HB2 0.21 0.12 0.12 -0.04 3.95 4.35 3hxbB1 SER 310 HB3 0.28 0.02 0.19 -0.04 3.93 4.37 3hxbB1 PRO 311 HA 0.33 0.10 0.54 -0.51 4.44 4.91 3hxbB1 PRO 311 HB2 -0.10 0.10 0.03 -0.04 2.28 2.27 3hxbB1 PRO 311 HB3 -0.04 0.04 0.14 -0.04 2.02 2.11 3hxbB1 PRO 311 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 3hxbB1 PRO 311 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 3hxbB1 PRO 311 HD2 0.13 0.06 0.28 -0.04 3.68 4.10 3hxbB1 PRO 311 HD3 0.14 0.31 0.23 -0.04 3.65 4.29 3hxbB1 VAL 312 H 0.13 0.04 -0.21 -0.55 8.24 7.65 3hxbB1 VAL 312 HA -0.23 0.15 0.63 -0.75 4.13 3.92 3hxbB1 VAL 312 HB 0.03 -0.08 0.08 -0.04 2.12 2.10 3hxbB1 VAL 312 HG13 -0.60 0.02 -0.15 -0.04 0.97 0.19 3hxbB1 VAL 312 HG23 -0.07 0.02 -0.03 -0.04 0.95 0.83 3hxbB1 PHE 313 H 0.38 0.00 -0.06 -0.55 8.34 8.11 3hxbB1 PHE 313 HA 0.34 0.20 0.61 -0.75 4.62 5.02 3hxbB1 PHE 313 HB2 0.15 -0.04 -0.04 -0.04 3.15 3.18 3hxbB1 PHE 313 HB3 0.15 0.04 -0.05 -0.04 3.06 3.16 3hxbB1 PHE 313 HD2 0.06 -0.04 -0.05 -0.04 7.28 7.21 3hxbB1 PHE 313 HE2 -0.02 0.08 -0.03 -0.04 7.38 7.36 3hxbB1 PHE 313 HZ -0.02 0.02 -0.09 -0.04 7.32 7.18 3hxbB1 CYS 314 H 0.46 0.24 -0.26 -0.55 8.50 8.40 3hxbB1 CYS 314 HA 0.37 0.13 0.26 -0.75 4.58 4.59 3hxbB1 CYS 314 HB2 0.78 0.00 -0.23 -0.04 2.97 3.48 3hxbB1 CYS 314 HB3 0.61 0.12 0.01 -0.04 2.97 3.67 3hxbB1 MET 315 H 0.27 0.19 0.05 -0.55 8.47 8.42 3hxbB1 MET 315 HA 0.15 0.17 0.58 -0.75 4.52 4.67 3hxbB1 MET 315 HB2 0.17 -0.10 -0.20 -0.04 2.15 1.98 3hxbB1 MET 315 HB3 0.11 0.06 -0.03 -0.04 2.03 2.12 3hxbB1 MET 315 HG2 0.33 0.01 -0.07 -0.04 2.63 2.86 3hxbB1 MET 315 HG3 0.38 0.24 -0.78 -0.04 2.56 2.36 3hxbB1 MET 315 HE3 -0.00 -0.00 -0.10 -0.04 2.10 1.96 3hxbB1 PRO 316 HA 0.05 0.29 0.50 -0.51 4.44 4.78 3hxbB1 PRO 316 HB2 0.03 -0.25 0.12 -0.04 2.28 2.14 3hxbB1 PRO 316 HB3 0.03 0.12 0.10 -0.04 2.02 2.22 3hxbB1 PRO 316 HG2 0.01 0.07 0.05 -0.04 2.03 2.13 3hxbB1 PRO 316 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 3hxbB1 PRO 316 HD2 0.05 0.13 0.17 -0.04 3.68 3.98 3hxbB1 PRO 316 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 3hxbB1 GLU 317 H 0.07 0.53 0.29 -0.55 8.60 8.95 3hxbB1 GLU 317 HA 0.07 0.05 0.57 -0.75 4.29 4.22 3hxbB1 GLU 317 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 3hxbB1 GLU 317 HB3 0.05 0.01 -0.06 -0.04 1.99 1.95 3hxbB1 GLU 317 HG2 0.09 -0.05 -0.48 -0.04 2.34 1.86 3hxbB1 GLU 317 HG3 0.07 0.04 -0.16 -0.04 2.34 2.26 3hxbB1 GLU 318 H 0.03 0.16 -0.25 -0.55 8.60 7.99 3hxbB1 GLU 318 HA 0.02 0.07 0.26 -0.75 4.29 3.88 3hxbB1 GLU 318 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 3hxbB1 GLU 318 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 3hxbB1 GLU 318 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 3hxbB1 GLU 318 HG3 0.02 0.07 -0.25 -0.04 2.34 2.14 3hxbB1 VAL 319 H 0.02 0.15 -0.30 -0.55 8.24 7.56 3hxbB1 VAL 319 HA 0.00 0.09 0.59 -0.75 4.13 4.06 3hxbB1 VAL 319 HB 0.01 0.17 0.06 -0.04 2.12 2.32 3hxbB1 VAL 319 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 3hxbB1 VAL 319 HG23 0.01 -0.02 0.07 -0.04 0.95 0.97 3hxbB1 LEU 320 H -0.00 0.31 -0.21 -0.55 8.37 7.92 3hxbB1 LEU 320 HA -0.11 0.06 0.34 -0.75 4.35 3.89 3hxbB1 LEU 320 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 3hxbB1 LEU 320 HB3 -0.06 0.36 0.12 -0.04 1.64 2.01 3hxbB1 LEU 320 HG -0.02 0.05 -0.07 -0.04 1.64 1.56 3hxbB1 LEU 320 HD13 0.18 -0.04 -0.02 -0.04 0.93 1.00 3hxbB1 LEU 320 HD23 -0.43 0.01 -0.07 -0.04 0.89 0.36 3hxbB1 GLN 321 H 0.00 0.61 -0.05 -0.55 8.47 8.49 3hxbB1 GLN 321 HA 0.00 0.01 0.40 -0.75 4.36 4.01 3hxbB1 GLN 321 HB2 0.02 0.02 0.04 -0.04 2.15 2.18 3hxbB1 GLN 321 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3hxbB1 GLN 321 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 3hxbB1 GLN 321 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 3hxbB1 GLN 321 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 3hxbB1 GLN 321 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3hxbB1 ARG 322 H -0.00 0.37 -0.34 -0.55 8.46 7.93 3hxbB1 ARG 322 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 3hxbB1 ARG 322 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 3hxbB1 ARG 322 HB3 -0.00 0.17 0.15 -0.04 1.80 2.08 3hxbB1 ARG 322 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 3hxbB1 ARG 322 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 3hxbB1 ARG 322 HD2 0.00 0.04 -0.13 -0.04 3.22 3.09 3hxbB1 ARG 322 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3hxbB1 VAL 323 H -0.03 0.30 -0.24 -0.55 8.24 7.72 3hxbB1 VAL 323 HA -0.02 0.11 0.61 -0.75 4.13 4.08 3hxbB1 VAL 323 HB -0.06 0.03 0.17 -0.04 2.12 2.22 3hxbB1 VAL 323 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.91 3hxbB1 VAL 323 HG23 -0.10 0.02 0.04 -0.04 0.95 0.87 3hxbB1 ASN 324 H -0.02 0.31 -0.42 -0.55 8.53 7.85 3hxbB1 ASN 324 HA -0.01 0.01 0.25 -0.75 4.76 4.26 3hxbB1 ASN 324 HB2 -0.01 0.24 -0.18 -0.04 2.88 2.90 3hxbB1 ASN 324 HB3 -0.00 -0.10 0.18 -0.04 2.79 2.83 3hxbB1 ASN 324 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.90 3hxbB1 ASN 324 HD22 -0.00 0.03 -0.19 -0.04 7.74 7.54 3hxbB1 VAL 325 H -0.05 0.40 -0.19 -0.55 8.24 7.85 3hxbB1 VAL 325 HA 0.00 0.16 0.94 -0.75 4.13 4.48 3hxbB1 VAL 325 HB -0.04 0.09 -0.04 -0.04 2.12 2.10 3hxbB1 VAL 325 HG13 -0.19 0.02 -0.08 -0.04 0.97 0.68 3hxbB1 VAL 325 HG23 -0.08 -0.05 -0.16 -0.04 0.95 0.63 3hxbB1 GLN 326 H 0.04 0.24 -0.16 -0.55 8.47 8.04 3hxbB1 GLN 326 HA 0.11 0.13 0.63 -0.75 4.36 4.47 3hxbB1 GLN 326 HB2 0.03 -0.02 -0.13 -0.04 2.15 1.99 3hxbB1 GLN 326 HB3 0.05 0.02 -0.02 -0.04 2.02 2.02 3hxbB1 GLN 326 HG2 0.07 -0.03 0.04 -0.04 2.40 2.44 3hxbB1 GLN 326 HG3 0.03 0.12 -0.40 -0.04 2.39 2.10 3hxbB1 GLN 326 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 3hxbB1 GLN 326 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 3hxbB1 PRO 327 HA 0.04 0.03 0.43 -0.51 4.44 4.43 3hxbB1 PRO 327 HB2 0.04 -0.05 -0.11 -0.04 2.28 2.12 3hxbB1 PRO 327 HB3 0.01 0.17 -0.25 -0.04 2.02 1.91 3hxbB1 PRO 327 HG2 0.11 -0.04 -0.08 -0.04 2.03 1.98 3hxbB1 PRO 327 HG3 0.12 0.08 -0.08 -0.04 2.03 2.11 3hxbB1 PRO 327 HD2 0.24 0.04 0.05 -0.04 3.68 3.96 3hxbB1 PRO 327 HD3 0.25 0.13 -0.28 -0.04 3.65 3.72 3hxbB1 GLU 328 H 0.02 0.09 0.20 -0.55 8.60 8.36 3hxbB1 GLU 328 HA 0.02 0.05 0.62 -0.75 4.29 4.22 3hxbB1 LEU 329 H 0.01 0.08 0.15 -0.55 8.37 8.06 3hxbB1 LEU 329 HA -0.01 0.13 0.80 -0.75 4.35 4.51 3hxbB1 LEU 329 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 3hxbB1 LEU 329 HB3 -0.02 0.16 0.28 -0.04 1.64 2.02 3hxbB1 LEU 329 HG 0.01 0.06 -0.09 -0.04 1.64 1.59 3hxbB1 LEU 329 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 3hxbB1 LEU 329 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.67 3hxbB1 VAL 330 H -0.03 0.68 0.30 -0.55 8.24 8.64 3hxbB1 VAL 330 HA -0.01 0.03 0.54 -0.75 4.13 3.94 3hxbB1 VAL 330 HB -0.05 -0.07 -0.09 -0.04 2.12 1.87 3hxbB1 VAL 330 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 3hxbB1 VAL 330 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 3hxbB1 SER 331 H -0.01 0.20 0.05 -0.55 8.46 8.15 3hxbB1 SER 331 HA -0.03 0.07 -0.01 -0.75 4.49 3.78 3hxbB1 SER 331 HB2 -0.03 0.17 0.17 -0.04 3.95 4.22 3hxbB1 SER 331 HB3 -0.02 0.02 0.22 -0.04 3.93 4.11