============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 24 1.000 -3.012 5.364 7.226 -99.200 -91.000 PHE 27 1.000 -2.768 3.661 3.053 -99.200 -91.000 TRP 38 1.040 -12.335 10.459 7.843 -99.200 -91.000 TRP6 38 1.020 -12.829 8.976 9.607 -99.200 -91.000 TRP 49 1.040 -15.905 12.483 0.017 -99.200 -91.000 TRP6 49 1.020 -15.734 14.794 -0.407 -99.200 -91.000 TRP 54 1.040 -6.095 14.259 -1.978 -99.200 -91.000 TRP6 54 1.020 -6.144 12.656 -3.711 -99.200 -91.000 TRP 55 1.040 1.763 13.304 -1.964 -99.200 -91.000 TRP6 55 1.020 0.143 13.294 -3.677 -99.200 -91.000 HIS 60 0.900 -9.943 18.095 -2.490 -99.200 -91.000 TYR 61 0.840 -12.636 20.118 4.826 -99.200 -91.000 TYR 95 0.840 -20.139 9.727 10.968 -99.200 -91.000 TYR 96 0.840 -18.943 2.432 6.499 -99.200 -91.000 PHE 103 1.000 -0.617 6.310 -9.313 -99.200 -91.000 PHE 105 1.000 -8.553 11.749 -8.562 -99.200 -91.000 TYR 106 0.840 -10.880 3.059 -8.149 -99.200 -91.000 PHE 107 1.000 -13.189 7.354 -0.961 -99.200 -91.000 TRP 110 1.040 -14.652 1.425 0.978 -99.200 -91.000 TRP6 110 1.020 -16.391 2.983 1.300 -99.200 -91.000 PHE 129 1.000 -32.580 -11.036 31.185 -99.200 -91.000 TYR 145 0.840 -28.780 -2.779 22.718 -99.200 -91.000 PHE 146 1.000 -29.764 5.603 23.278 -99.200 -91.000 TRP 154 1.040 -24.092 -17.383 19.059 -99.200 -91.000 TRP6 154 1.020 -25.389 -18.144 20.879 -99.200 -91.000 HIS 164 0.900 -30.556 -17.498 10.769 -99.200 -91.000 PHE 166 1.000 -34.028 -13.007 14.527 -99.200 -91.000 TYR 176 0.840 -31.777 1.456 19.700 -99.200 -91.000 TYR 194 0.840 -24.050 -25.459 21.299 -99.200 -91.000 HIS 200 0.900 -24.095 -1.230 24.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixtH1 GLN 1 HA 0.04 -0.11 0.21 -0.75 4.36 3.75 3ixtH1 GLN 1 HB2 0.04 0.10 -0.09 -0.04 2.15 2.16 3ixtH1 GLN 1 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 3ixtH1 GLN 1 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.33 3ixtH1 GLN 1 HG3 0.03 0.01 -0.05 -0.04 2.39 2.35 3ixtH1 GLN 1 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3ixtH1 GLN 1 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 3ixtH1 VAL 2 H 0.06 0.03 0.09 -0.55 8.24 7.87 3ixtH1 VAL 2 HA 0.17 0.19 0.73 -0.75 4.13 4.48 3ixtH1 VAL 2 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 3ixtH1 VAL 2 HG13 0.16 -0.00 -0.16 -0.04 0.97 0.93 3ixtH1 VAL 2 HG23 0.09 -0.03 -0.05 -0.04 0.95 0.91 3ixtH1 THR 3 H 0.16 0.35 0.34 -0.55 8.28 8.58 3ixtH1 THR 3 HA 0.10 0.22 0.88 -0.75 4.39 4.83 3ixtH1 THR 3 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 3ixtH1 THR 3 HG23 0.06 0.07 -0.22 -0.04 1.22 1.10 3ixtH1 LEU 4 H 0.09 0.32 0.16 -0.55 8.37 8.39 3ixtH1 LEU 4 HA 0.14 0.24 0.73 -0.75 4.35 4.71 3ixtH1 LEU 4 HB2 0.04 -0.03 -0.17 -0.04 1.64 1.43 3ixtH1 LEU 4 HB3 0.01 -0.05 -0.15 -0.04 1.64 1.41 3ixtH1 LEU 4 HG 0.13 -0.00 -1.01 -0.04 1.64 0.72 3ixtH1 LEU 4 HD13 -0.05 -0.02 -0.43 -0.04 0.93 0.39 3ixtH1 LEU 4 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 3ixtH1 ARG 5 H 0.06 0.67 0.25 -0.55 8.46 8.89 3ixtH1 ARG 5 HA 0.05 0.03 1.06 -0.75 4.34 4.72 3ixtH1 ARG 5 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.86 3ixtH1 ARG 5 HB3 0.04 0.01 0.20 -0.04 1.80 2.00 3ixtH1 ARG 5 HG2 0.04 0.25 -0.03 -0.04 1.67 1.89 3ixtH1 ARG 5 HG3 0.04 -0.03 0.09 -0.04 1.67 1.73 3ixtH1 ARG 5 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 3ixtH1 ARG 5 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3ixtH1 GLU 6 H 0.05 0.01 0.16 -0.55 8.60 8.28 3ixtH1 GLU 6 HA 0.17 0.28 0.84 -0.75 4.29 4.83 3ixtH1 GLU 6 HB2 0.12 0.01 -0.04 -0.04 2.09 2.13 3ixtH1 GLU 6 HB3 0.33 0.05 0.01 -0.04 1.99 2.34 3ixtH1 GLU 6 HG2 0.08 0.11 -0.12 -0.04 2.34 2.37 3ixtH1 GLU 6 HG3 -0.18 -0.02 -0.05 -0.04 2.34 2.04 3ixtH1 SER 7 H 0.19 0.35 0.40 -0.55 8.46 8.86 3ixtH1 SER 7 HA 0.05 0.11 0.56 -0.75 4.49 4.46 3ixtH1 SER 7 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 3ixtH1 SER 7 HB3 0.05 0.09 -0.10 -0.04 3.93 3.92 3ixtH1 GLY 8 H 0.01 0.33 0.21 -0.55 8.43 8.44 3ixtH1 GLY 8 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 3ixtH1 GLY 8 HA3 -0.04 0.11 0.49 -0.51 4.01 4.06 3ixtH1 PRO 9 HA -0.01 0.01 0.55 -0.51 4.44 4.48 3ixtH1 PRO 9 HB2 -0.02 0.19 -0.05 -0.04 2.28 2.36 3ixtH1 PRO 9 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 3ixtH1 PRO 9 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 3ixtH1 PRO 9 HG3 -0.06 0.04 0.12 -0.04 2.03 2.09 3ixtH1 PRO 9 HD2 -0.08 0.18 0.26 -0.04 3.68 4.01 3ixtH1 PRO 9 HD3 -0.04 0.11 0.22 -0.04 3.65 3.90 3ixtH1 ALA 10 H 0.00 0.08 0.28 -0.55 8.40 8.22 3ixtH1 ALA 10 HA -0.01 0.43 0.96 -0.75 4.34 4.97 3ixtH1 ALA 10 HB3 0.01 0.01 0.19 -0.04 1.41 1.57 3ixtH1 LEU 11 H 0.01 0.05 0.16 -0.55 8.37 8.04 3ixtH1 LEU 11 HA 0.02 0.31 1.03 -0.75 4.35 4.95 3ixtH1 LEU 11 HB2 0.04 0.01 -0.05 -0.04 1.64 1.59 3ixtH1 LEU 11 HB3 0.05 -0.05 0.11 -0.04 1.64 1.70 3ixtH1 LEU 11 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 3ixtH1 LEU 11 HD13 0.13 0.04 -0.02 -0.04 0.93 1.04 3ixtH1 LEU 11 HD23 0.18 0.07 -0.14 -0.04 0.89 0.96 3ixtH1 VAL 12 H 0.04 0.55 0.26 -0.55 8.24 8.54 3ixtH1 VAL 12 HA 0.01 0.03 0.63 -0.75 4.13 4.05 3ixtH1 VAL 12 HB -0.02 0.05 -0.25 -0.04 2.12 1.85 3ixtH1 VAL 12 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 3ixtH1 VAL 12 HG23 -0.02 0.05 -0.21 -0.04 0.95 0.74 3ixtH1 LYS 13 H 0.02 0.07 0.11 -0.55 8.42 8.06 3ixtH1 LYS 13 HA 0.04 0.24 0.41 -0.75 4.32 4.25 3ixtH1 LYS 13 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 3ixtH1 LYS 13 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 3ixtH1 LYS 13 HG2 0.03 0.08 0.11 -0.04 1.46 1.63 3ixtH1 LYS 13 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 3ixtH1 LYS 13 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 3ixtH1 LYS 13 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3ixtH1 LYS 13 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 3ixtH1 LYS 13 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 3ixtH1 PRO 14 HA 0.01 0.20 0.34 -0.51 4.44 4.48 3ixtH1 PRO 14 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3ixtH1 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3ixtH1 PRO 14 HG2 0.02 0.00 0.02 -0.04 2.03 2.02 3ixtH1 PRO 14 HG3 0.03 0.04 -0.07 -0.04 2.03 1.99 3ixtH1 PRO 14 HD2 0.02 0.09 0.09 -0.04 3.68 3.84 3ixtH1 PRO 14 HD3 0.03 0.13 -0.19 -0.04 3.65 3.58 3ixtH1 THR 15 H 0.00 0.77 0.16 -0.55 8.28 8.67 3ixtH1 THR 15 HA -0.01 -0.04 0.34 -0.75 4.39 3.93 3ixtH1 THR 15 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 3ixtH1 THR 15 HG23 -0.00 -0.02 -0.30 -0.04 1.22 0.85 3ixtH1 GLN 16 H -0.01 0.40 -0.98 -0.55 8.47 7.34 3ixtH1 GLN 16 HA -0.02 0.04 0.51 -0.75 4.36 4.13 3ixtH1 GLN 16 HB2 -0.01 0.31 -0.02 -0.04 2.15 2.38 3ixtH1 GLN 16 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3ixtH1 GLN 16 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.32 3ixtH1 GLN 16 HG3 -0.00 0.12 -0.08 -0.04 2.39 2.39 3ixtH1 GLN 16 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.96 3ixtH1 GLN 16 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 3ixtH1 THR 17 H -0.03 0.10 0.16 -0.55 8.28 7.96 3ixtH1 THR 17 HA -0.06 0.30 0.86 -0.75 4.39 4.74 3ixtH1 THR 17 HB -0.05 -0.05 0.08 -0.04 4.32 4.27 3ixtH1 THR 17 HG23 -0.08 0.00 -0.32 -0.04 1.22 0.79 3ixtH1 LEU 18 H -0.10 0.73 0.33 -0.55 8.37 8.77 3ixtH1 LEU 18 HA -0.11 0.14 0.81 -0.75 4.35 4.43 3ixtH1 LEU 18 HB2 -0.15 0.05 -0.05 -0.04 1.64 1.45 3ixtH1 LEU 18 HB3 -0.19 -0.04 0.15 -0.04 1.64 1.52 3ixtH1 LEU 18 HG -0.33 -0.04 -0.39 -0.04 1.64 0.84 3ixtH1 LEU 18 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.58 3ixtH1 LEU 18 HD23 -0.62 -0.00 -0.15 -0.04 0.89 0.08 3ixtH1 THR 19 H -0.13 0.23 0.13 -0.55 8.28 7.96 3ixtH1 THR 19 HA -0.18 0.28 1.10 -0.75 4.39 4.83 3ixtH1 THR 19 HB -0.08 -0.02 0.14 -0.04 4.32 4.32 3ixtH1 THR 19 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 3ixtH1 LEU 20 H -0.34 0.73 0.31 -0.55 8.37 8.52 3ixtH1 LEU 20 HA -0.13 0.33 0.99 -0.75 4.35 4.79 3ixtH1 LEU 20 HB2 -1.00 -0.06 0.08 -0.04 1.64 0.62 3ixtH1 LEU 20 HB3 -0.38 -0.04 -0.02 -0.04 1.64 1.16 3ixtH1 LEU 20 HG -0.45 -0.04 -0.22 -0.04 1.64 0.88 3ixtH1 LEU 20 HD13 -0.63 -0.01 -0.15 -0.04 0.93 0.10 3ixtH1 LEU 20 HD23 -0.15 0.03 -0.18 -0.04 0.89 0.55 3ixtH1 THR 21 H 0.13 0.57 0.42 -0.55 8.28 8.85 3ixtH1 THR 21 HA 0.20 0.26 1.10 -0.75 4.39 5.20 3ixtH1 THR 21 HB 0.08 0.01 0.09 -0.04 4.32 4.45 3ixtH1 THR 21 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 3ixtH1 CYS 22 H 0.37 0.72 0.32 -0.55 8.50 9.36 3ixtH1 CYS 22 HA 0.14 0.24 0.93 -0.75 4.58 5.12 3ixtH1 CYS 22 HB2 -0.12 -0.00 -0.06 -0.04 2.97 2.74 3ixtH1 CYS 22 HB3 0.18 -0.10 0.19 -0.04 2.97 3.20 3ixtH1 THR 23 H 0.07 0.66 0.27 -0.55 8.28 8.73 3ixtH1 THR 23 HA -0.11 0.30 1.12 -0.75 4.39 4.94 3ixtH1 THR 23 HB -0.00 -0.01 0.17 -0.04 4.32 4.44 3ixtH1 THR 23 HG23 -0.11 0.03 -0.06 -0.04 1.22 1.04 3ixtH1 PHE 24 H -0.65 0.59 0.37 -0.55 8.34 8.09 3ixtH1 PHE 24 HA -0.02 0.19 1.06 -0.75 4.62 5.10 3ixtH1 PHE 24 HB2 0.00 0.08 0.21 -0.04 3.15 3.41 3ixtH1 PHE 24 HB3 -0.00 -0.12 -0.07 -0.04 3.06 2.83 3ixtH1 PHE 24 HD2 -0.41 0.00 -0.21 -0.04 7.28 6.62 3ixtH1 PHE 24 HE2 -0.35 -0.07 -0.18 -0.04 7.38 6.73 3ixtH1 PHE 24 HZ -0.16 -0.19 -0.14 -0.04 7.32 6.79 3ixtH1 SER 25 H 0.22 0.51 0.41 -0.55 8.46 9.05 3ixtH1 SER 25 HA -0.01 0.13 0.62 -0.75 4.49 4.47 3ixtH1 SER 25 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 3ixtH1 SER 25 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.92 3ixtH1 GLY 26 H 0.06 0.17 0.12 -0.55 8.43 8.23 3ixtH1 GLY 26 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 3ixtH1 GLY 26 HA3 0.16 0.17 0.64 -0.51 4.01 4.48 3ixtH1 PHE 27 H 0.10 0.22 -0.44 -0.55 8.34 7.67 3ixtH1 PHE 27 HA 0.04 0.12 0.55 -0.75 4.62 4.57 3ixtH1 PHE 27 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 3ixtH1 PHE 27 HB3 -0.01 0.07 -0.24 -0.04 3.06 2.84 3ixtH1 PHE 27 HD2 -0.05 0.10 -0.24 -0.04 7.28 7.05 3ixtH1 PHE 27 HE2 -0.33 0.02 -0.18 -0.04 7.38 6.85 3ixtH1 PHE 27 HZ -0.89 0.01 -0.15 -0.04 7.32 6.24 3ixtH1 SER 28 H 0.16 0.19 0.14 -0.55 8.46 8.41 3ixtH1 SER 28 HA 0.02 0.26 0.98 -0.75 4.49 5.00 3ixtH1 SER 28 HB2 0.03 0.11 -0.00 -0.04 3.95 4.05 3ixtH1 SER 28 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 3ixtH1 LEU 29 H 0.16 0.21 0.12 -0.55 8.37 8.32 3ixtH1 LEU 29 HA 0.18 0.15 0.38 -0.75 4.35 4.31 3ixtH1 LEU 29 HB2 0.34 0.02 0.00 -0.04 1.64 1.96 3ixtH1 LEU 29 HB3 0.20 -0.01 -0.12 -0.04 1.64 1.66 3ixtH1 LEU 29 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 3ixtH1 LEU 29 HD13 0.18 0.00 -0.21 -0.04 0.93 0.86 3ixtH1 LEU 29 HD23 0.15 0.01 -0.23 -0.04 0.89 0.78 3ixtH1 SER 30 H 0.12 0.02 -0.17 -0.55 8.46 7.89 3ixtH1 SER 30 HA 0.23 0.17 0.52 -0.75 4.49 4.66 3ixtH1 SER 30 HB2 0.12 0.04 0.09 -0.04 3.95 4.16 3ixtH1 SER 30 HB3 0.11 -0.04 0.07 -0.04 3.93 4.03 3ixtH1 THR 31 H 0.09 0.14 -0.58 -0.55 8.28 7.38 3ixtH1 THR 31 HA -0.04 0.04 0.53 -0.75 4.39 4.16 3ixtH1 THR 31 HB 0.03 0.15 0.10 -0.04 4.32 4.56 3ixtH1 THR 31 HG23 -0.06 0.05 -0.04 -0.04 1.22 1.13 3ixtH1 ALA 32 H -0.28 0.11 0.19 -0.55 8.40 7.86 3ixtH1 ALA 32 HA -2.55 0.01 0.43 -0.75 4.34 1.47 3ixtH1 ALA 32 HB3 -0.45 0.02 0.12 -0.04 1.41 1.06 3ixtH1 GLY 33 H -3.59 0.11 0.22 -0.55 8.43 4.63 3ixtH1 GLY 33 HA2 -0.58 -0.05 0.40 -0.51 4.01 3.26 3ixtH1 GLY 33 HA3 -0.55 0.15 0.68 -0.51 4.01 3.79 3ixtH1 MET 34 H -0.29 0.39 -0.14 -0.55 8.47 7.88 3ixtH1 MET 34 HA -0.15 0.20 0.71 -0.75 4.52 4.52 3ixtH1 MET 34 HB2 -0.01 0.12 0.05 -0.04 2.15 2.27 3ixtH1 MET 34 HB3 0.12 -0.03 0.05 -0.04 2.03 2.13 3ixtH1 MET 34 HG2 0.39 0.05 -0.07 -0.04 2.63 2.96 3ixtH1 MET 34 HG3 -0.16 -0.01 0.05 -0.04 2.56 2.40 3ixtH1 MET 34 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.00 3ixtH1 SER 35 H -0.32 0.47 0.44 -0.55 8.46 8.51 3ixtH1 SER 35 HA -0.33 0.18 0.91 -0.75 4.49 4.50 3ixtH1 SER 35 HB2 -2.11 -0.07 -0.23 -0.04 3.95 1.50 3ixtH1 SER 35 HB3 -1.17 -0.05 -0.19 -0.04 3.93 2.47 3ixtH1 VAL 35 H -0.27 0.49 0.30 -0.55 8.24 8.21 3ixtH1 VAL 35 HA -0.21 0.33 0.98 -0.75 4.13 4.47 3ixtH1 VAL 35 HB -0.06 -0.05 0.01 -0.04 2.12 1.98 3ixtH1 VAL 35 HG13 -0.21 -0.02 -0.21 -0.04 0.97 0.49 3ixtH1 VAL 35 HG23 -0.22 -0.01 -0.22 -0.04 0.95 0.46 3ixtH1 GLY 35 H -0.17 0.68 0.33 -0.55 8.43 8.72 3ixtH1 GLY 35 HA2 0.17 0.19 1.14 -0.51 4.01 4.99 3ixtH1 GLY 35 HA3 0.27 0.01 0.32 -0.51 4.01 4.10 3ixtH1 TRP 36 H 0.16 0.61 0.37 -0.55 7.97 8.57 3ixtH1 TRP 36 HA -0.13 0.35 1.15 -0.75 4.62 5.24 3ixtH1 TRP 36 HB2 -0.12 -0.08 0.08 -0.04 3.23 3.07 3ixtH1 TRP 36 HB3 -0.02 0.05 -0.03 -0.04 3.23 3.19 3ixtH1 TRP 36 HD1 -0.04 -0.01 -0.29 -0.04 7.22 6.84 3ixtH1 TRP 36 HE1 0.01 -0.03 -0.36 -0.04 10.20 9.78 3ixtH1 TRP 36 HE3 0.09 0.08 -0.18 -0.04 7.59 7.54 3ixtH1 TRP 36 HZ2 0.02 0.08 -0.27 -0.04 7.44 7.23 3ixtH1 TRP 36 HZ3 0.04 0.02 -0.29 -0.04 7.13 6.86 3ixtH1 TRP 36 HH2 0.01 0.01 -0.36 -0.04 7.19 6.81 3ixtH1 ILE 37 H 0.19 0.75 0.37 -0.55 8.25 9.00 3ixtH1 ILE 37 HA 0.10 0.17 0.98 -0.75 4.18 4.68 3ixtH1 ILE 37 HB 0.07 -0.02 -0.06 -0.04 1.89 1.84 3ixtH1 ILE 37 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.29 3ixtH1 ILE 37 HG13 -0.18 -0.03 -1.08 -0.04 1.21 -0.12 3ixtH1 ILE 37 HG23 0.29 0.02 -0.24 -0.04 0.93 0.96 3ixtH1 ILE 37 HD13 -1.59 0.01 -0.28 -0.04 0.88 -1.02 3ixtH1 ARG 38 H 0.09 0.60 0.34 -0.55 8.46 8.94 3ixtH1 ARG 38 HA -0.04 0.31 1.20 -0.75 4.34 5.05 3ixtH1 ARG 38 HB2 -1.04 0.05 -0.11 -0.04 1.90 0.76 3ixtH1 ARG 38 HB3 -0.41 -0.10 -0.17 -0.04 1.80 1.08 3ixtH1 ARG 38 HG2 -0.05 -0.00 -0.00 -0.04 1.67 1.57 3ixtH1 ARG 38 HG3 -0.13 0.04 -0.34 -0.04 1.67 1.20 3ixtH1 ARG 38 HD2 -0.30 0.11 -0.18 -0.04 3.22 2.81 3ixtH1 ARG 38 HD3 0.01 -0.06 -0.13 -0.04 3.22 3.00 3ixtH1 GLN 39 H -0.12 0.51 0.24 -0.55 8.47 8.56 3ixtH1 GLN 39 HA 0.03 0.28 0.90 -0.75 4.36 4.82 3ixtH1 GLN 39 HB2 0.16 -0.07 -0.11 -0.04 2.15 2.09 3ixtH1 GLN 39 HB3 0.17 -0.08 0.14 -0.04 2.02 2.21 3ixtH1 GLN 39 HG2 0.05 -0.06 -0.18 -0.04 2.40 2.17 3ixtH1 GLN 39 HG3 0.05 0.33 -0.07 -0.04 2.39 2.65 3ixtH1 GLN 39 HE21 0.01 -0.14 -0.02 -0.04 6.97 6.78 3ixtH1 GLN 39 HE22 0.02 0.54 0.09 -0.04 7.69 8.31 3ixtH1 PRO 40 HA -0.02 0.25 0.68 -0.51 4.44 4.84 3ixtH1 PRO 40 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 3ixtH1 PRO 40 HB3 0.01 0.17 0.12 -0.04 2.02 2.29 3ixtH1 PRO 40 HG2 0.02 -0.03 0.01 -0.04 2.03 1.99 3ixtH1 PRO 40 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.02 3ixtH1 PRO 40 HD2 0.02 0.24 0.11 -0.04 3.68 4.00 3ixtH1 PRO 40 HD3 -0.01 0.09 -0.05 -0.04 3.65 3.64 3ixtH1 PRO 41 HA 0.01 -0.03 0.43 -0.51 4.44 4.34 3ixtH1 PRO 41 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3ixtH1 PRO 41 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 3ixtH1 PRO 41 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 3ixtH1 PRO 41 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 3ixtH1 PRO 41 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 3ixtH1 PRO 41 HD3 0.01 0.33 0.24 -0.04 3.65 4.19 3ixtH1 GLY 42 H 0.02 0.08 0.19 -0.55 8.43 8.18 3ixtH1 GLY 42 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 3ixtH1 GLY 42 HA3 0.02 -0.02 0.34 -0.51 4.01 3.85 3ixtH1 LYS 43 H 0.02 0.42 -0.18 -0.55 8.42 8.12 3ixtH1 LYS 43 HA 0.02 0.06 0.77 -0.75 4.32 4.42 3ixtH1 LYS 43 HB2 0.02 0.09 -0.10 -0.04 1.87 1.84 3ixtH1 LYS 43 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 3ixtH1 LYS 43 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 3ixtH1 LYS 43 HG3 0.02 0.30 -0.42 -0.04 1.46 1.32 3ixtH1 LYS 43 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3ixtH1 LYS 43 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 3ixtH1 LYS 43 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 3ixtH1 LYS 43 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 3ixtH1 ALA 44 H 0.03 0.05 0.11 -0.55 8.40 8.05 3ixtH1 ALA 44 HA 0.03 0.07 0.46 -0.75 4.34 4.13 3ixtH1 ALA 44 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 3ixtH1 LEU 45 H 0.05 0.03 0.16 -0.55 8.37 8.07 3ixtH1 LEU 45 HA 0.10 0.27 0.68 -0.75 4.35 4.64 3ixtH1 LEU 45 HB2 0.11 -0.07 0.09 -0.04 1.64 1.73 3ixtH1 LEU 45 HB3 0.18 -0.00 -0.06 -0.04 1.64 1.72 3ixtH1 LEU 45 HG 0.01 -0.02 -0.00 -0.04 1.64 1.58 3ixtH1 LEU 45 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 3ixtH1 LEU 45 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3ixtH1 GLU 46 H 0.12 0.66 0.34 -0.55 8.60 9.17 3ixtH1 GLU 46 HA 0.17 0.09 0.94 -0.75 4.29 4.74 3ixtH1 GLU 46 HB2 0.08 0.04 -0.08 -0.04 2.09 2.09 3ixtH1 GLU 46 HB3 0.07 0.03 0.12 -0.04 1.99 2.16 3ixtH1 GLU 46 HG2 0.11 0.17 -0.24 -0.04 2.34 2.33 3ixtH1 GLU 46 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 3ixtH1 TRP 47 H 0.38 0.12 0.12 -0.55 7.97 8.05 3ixtH1 TRP 47 HA 0.09 0.13 0.74 -0.75 4.62 4.83 3ixtH1 TRP 47 HB2 0.17 0.01 0.04 -0.04 3.23 3.41 3ixtH1 TRP 47 HB3 0.13 -0.02 0.06 -0.04 3.23 3.37 3ixtH1 TRP 47 HD1 0.11 0.04 -0.05 -0.04 7.22 7.28 3ixtH1 TRP 47 HE1 0.24 0.06 -0.21 -0.04 10.20 10.26 3ixtH1 TRP 47 HE3 0.13 -0.01 -0.24 -0.04 7.59 7.42 3ixtH1 TRP 47 HZ2 0.18 -0.05 -0.37 -0.04 7.44 7.15 3ixtH1 TRP 47 HZ3 0.13 0.06 -0.43 -0.04 7.13 6.84 3ixtH1 TRP 47 HH2 0.18 -0.08 -0.49 -0.04 7.19 6.76 3ixtH1 LEU 48 H -0.83 0.44 0.38 -0.55 8.37 7.80 3ixtH1 LEU 48 HA -0.34 0.15 0.94 -0.75 4.35 4.34 3ixtH1 LEU 48 HB2 -0.10 0.10 -0.05 -0.04 1.64 1.55 3ixtH1 LEU 48 HB3 -0.15 -0.03 -0.09 -0.04 1.64 1.32 3ixtH1 LEU 48 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 3ixtH1 LEU 48 HD13 0.00 0.09 -0.31 -0.04 0.93 0.67 3ixtH1 LEU 48 HD23 0.19 -0.01 -0.21 -0.04 0.89 0.82 3ixtH1 ALA 49 H -1.02 0.30 0.36 -0.55 8.40 7.50 3ixtH1 ALA 49 HA -0.67 0.19 0.67 -0.75 4.34 3.79 3ixtH1 ALA 49 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.24 3ixtH1 ASP 50 H 0.17 0.49 0.38 -0.55 8.40 8.89 3ixtH1 ASP 50 HA 0.20 0.19 0.51 -0.75 4.63 4.78 3ixtH1 ASP 50 HB2 0.08 0.06 0.04 -0.04 2.71 2.84 3ixtH1 ASP 50 HB3 0.65 0.02 -0.02 -0.04 2.70 3.31 3ixtH1 ILE 51 H -0.10 0.44 0.32 -0.55 8.25 8.36 3ixtH1 ILE 51 HA 0.20 0.38 0.85 -0.75 4.18 4.86 3ixtH1 ILE 51 HB 0.08 0.05 -0.27 -0.04 1.89 1.71 3ixtH1 ILE 51 HG12 0.11 0.09 -0.10 -0.04 1.49 1.55 3ixtH1 ILE 51 HG13 0.09 0.10 -0.11 -0.04 1.21 1.25 3ixtH1 ILE 51 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 3ixtH1 ILE 51 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.70 3ixtH1 TRP 52 H 0.30 0.34 0.19 -0.55 7.97 8.25 3ixtH1 TRP 52 HA 0.15 0.35 1.12 -0.75 4.62 5.48 3ixtH1 TRP 52 HB2 -0.21 -0.14 0.06 -0.04 3.23 2.90 3ixtH1 TRP 52 HB3 0.01 -0.07 0.15 -0.04 3.23 3.27 3ixtH1 TRP 52 HD1 0.07 0.31 -0.28 -0.04 7.22 7.28 3ixtH1 TRP 52 HE1 0.27 0.00 -0.29 -0.04 10.20 10.14 3ixtH1 TRP 52 HE3 0.45 -0.05 -0.21 -0.04 7.59 7.74 3ixtH1 TRP 52 HZ2 -0.17 0.02 -0.20 -0.04 7.44 7.05 3ixtH1 TRP 52 HZ3 -0.27 -0.08 -0.26 -0.04 7.13 6.48 3ixtH1 TRP 52 HH2 -1.12 0.05 -0.30 -0.04 7.19 5.78 3ixtH1 TRP 53 H 0.96 0.28 0.25 -0.55 7.97 8.92 3ixtH1 TRP 53 HA 0.10 0.13 0.42 -0.75 4.62 4.52 3ixtH1 TRP 53 HB2 0.08 0.02 0.03 -0.04 3.23 3.32 3ixtH1 TRP 53 HB3 0.10 0.19 0.19 -0.04 3.23 3.67 3ixtH1 TRP 53 HD1 0.06 0.10 -0.17 -0.04 7.22 7.16 3ixtH1 TRP 53 HE1 0.03 0.04 -0.02 -0.04 10.20 10.21 3ixtH1 TRP 53 HE3 0.32 0.35 0.16 -0.04 7.59 8.38 3ixtH1 TRP 53 HZ2 -0.02 0.08 0.03 -0.04 7.44 7.48 3ixtH1 TRP 53 HZ3 0.30 0.10 -0.02 -0.04 7.13 7.47 3ixtH1 TRP 53 HH2 -0.09 0.08 0.02 -0.04 7.19 7.16 3ixtH1 ASP 54 H -0.83 0.00 -0.25 -0.55 8.40 6.78 3ixtH1 ASP 54 HA -0.32 0.24 0.72 -0.75 4.63 4.51 3ixtH1 ASP 54 HB2 -0.40 0.06 0.16 -0.04 2.71 2.49 3ixtH1 ASP 54 HB3 -1.02 0.01 0.05 -0.04 2.70 1.69 3ixtH1 ASP 55 H -0.04 0.46 -0.53 -0.55 8.40 7.74 3ixtH1 ASP 55 HA 0.03 0.09 0.26 -0.75 4.63 4.25 3ixtH1 ASP 55 HB2 -0.01 -0.02 -0.30 -0.04 2.71 2.34 3ixtH1 ASP 55 HB3 -0.04 0.13 0.12 -0.04 2.70 2.87 3ixtH1 LYS 56 H -0.09 -0.10 -0.44 -0.55 8.42 7.23 3ixtH1 LYS 56 HA -0.09 0.13 0.60 -0.75 4.32 4.20 3ixtH1 LYS 56 HB2 -0.21 -0.15 0.02 -0.04 1.87 1.49 3ixtH1 LYS 56 HB3 -0.19 0.06 -0.14 -0.04 1.79 1.48 3ixtH1 LYS 56 HG2 -0.17 0.06 0.02 -0.04 1.46 1.34 3ixtH1 LYS 56 HG3 -0.21 0.04 -0.05 -0.04 1.46 1.19 3ixtH1 LYS 56 HD2 -0.35 -0.05 -0.04 -0.04 1.69 1.21 3ixtH1 LYS 56 HD3 -0.28 0.01 -0.06 -0.04 1.68 1.30 3ixtH1 LYS 56 HE2 -0.13 0.04 -0.01 -0.04 2.99 2.85 3ixtH1 LYS 56 HE3 -0.16 0.00 -0.01 -0.04 2.99 2.78 3ixtH1 LYS 57 H -0.15 0.20 0.23 -0.55 8.42 8.15 3ixtH1 LYS 57 HA 0.02 0.28 1.06 -0.75 4.32 4.92 3ixtH1 LYS 57 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.85 3ixtH1 LYS 57 HB3 -0.26 0.04 0.10 -0.04 1.79 1.64 3ixtH1 LYS 57 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 3ixtH1 LYS 57 HG3 0.02 0.16 -0.16 -0.04 1.46 1.43 3ixtH1 LYS 57 HD2 0.11 -0.07 0.07 -0.04 1.69 1.76 3ixtH1 LYS 57 HD3 0.14 0.03 0.10 -0.04 1.68 1.91 3ixtH1 LYS 57 HE2 0.08 0.04 0.17 -0.04 2.99 3.24 3ixtH1 LYS 57 HE3 0.07 -0.12 0.05 -0.04 2.99 2.95 3ixtH1 HIS 58 H -0.00 0.48 0.30 -0.55 8.41 8.64 3ixtH1 HIS 58 HA 0.10 0.17 0.80 -0.75 4.63 4.95 3ixtH1 HIS 58 HB2 0.53 -0.08 -0.06 -0.04 3.26 3.62 3ixtH1 HIS 58 HB3 0.46 0.05 -0.01 -0.04 3.20 3.65 3ixtH1 HIS 58 HD2 0.12 0.02 -0.00 -0.04 6.97 7.06 3ixtH1 HIS 58 HE1 -0.18 -0.04 -0.23 -0.04 7.75 7.25 3ixtH1 TYR 59 H 0.40 0.25 0.17 -0.55 8.29 8.56 3ixtH1 TYR 59 HA -0.16 0.26 1.03 -0.75 4.56 4.93 3ixtH1 TYR 59 HB2 0.06 -0.04 -0.07 -0.04 3.06 2.98 3ixtH1 TYR 59 HB3 -0.03 0.09 0.00 -0.04 2.98 3.00 3ixtH1 TYR 59 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.03 3ixtH1 TYR 59 HE2 -0.01 -0.06 -0.16 -0.04 6.85 6.59 3ixtH1 ASN 60 H -0.19 0.66 0.21 -0.55 8.53 8.66 3ixtH1 ASN 60 HA 0.37 0.12 0.64 -0.75 4.76 5.14 3ixtH1 ASN 60 HB2 -0.09 0.05 -0.01 -0.04 2.88 2.79 3ixtH1 ASN 60 HB3 -0.03 -0.02 0.26 -0.04 2.79 2.96 3ixtH1 ASN 60 HD21 0.21 -0.08 0.04 -0.04 7.03 7.16 3ixtH1 ASN 60 HD22 0.23 0.74 0.16 -0.04 7.74 8.83 3ixtH1 PRO 61 HA 0.09 0.04 0.26 -0.51 4.44 4.33 3ixtH1 PRO 61 HB2 0.10 0.02 0.01 -0.04 2.28 2.37 3ixtH1 PRO 61 HB3 0.09 0.03 0.08 -0.04 2.02 2.18 3ixtH1 PRO 61 HG2 0.14 0.02 0.10 -0.04 2.03 2.25 3ixtH1 PRO 61 HG3 0.15 0.06 0.12 -0.04 2.03 2.32 3ixtH1 PRO 61 HD2 0.23 0.06 0.22 -0.04 3.68 4.15 3ixtH1 PRO 61 HD3 0.30 0.38 0.42 -0.04 3.65 4.71 3ixtH1 SER 62 H 0.10 0.06 -0.36 -0.55 8.46 7.71 3ixtH1 SER 62 HA 0.05 0.06 0.45 -0.75 4.49 4.30 3ixtH1 SER 62 HB2 0.07 0.01 0.03 -0.04 3.95 4.02 3ixtH1 SER 62 HB3 0.06 0.04 0.01 -0.04 3.93 3.99 3ixtH1 LEU 63 H 0.04 0.35 -0.16 -0.55 8.37 8.06 3ixtH1 LEU 63 HA 0.01 0.20 0.73 -0.75 4.35 4.54 3ixtH1 LEU 63 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 3ixtH1 LEU 63 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 3ixtH1 LEU 63 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 3ixtH1 LEU 63 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3ixtH1 LEU 63 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 3ixtH1 LYS 64 H 0.02 0.50 -0.49 -0.55 8.42 7.89 3ixtH1 LYS 64 HA -0.06 -0.16 0.98 -0.75 4.32 4.33 3ixtH1 LYS 64 HB2 0.03 -0.01 -0.15 -0.04 1.87 1.70 3ixtH1 LYS 64 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 3ixtH1 LYS 64 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.37 3ixtH1 LYS 64 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 3ixtH1 LYS 64 HD2 -0.15 -0.10 0.14 -0.04 1.69 1.54 3ixtH1 LYS 64 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 3ixtH1 LYS 64 HE2 -0.17 -0.02 -0.01 -0.04 2.99 2.74 3ixtH1 LYS 64 HE3 -0.18 -0.00 0.04 -0.04 2.99 2.81 3ixtH1 ASP 65 H -0.03 0.13 0.01 -0.55 8.40 7.96 3ixtH1 ASP 65 HA -0.09 0.01 0.45 -0.75 4.63 4.25 3ixtH1 ASP 65 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 3ixtH1 ASP 65 HB3 -0.06 0.00 0.09 -0.04 2.70 2.70 3ixtH1 ARG 66 H -0.07 0.43 0.16 -0.55 8.46 8.43 3ixtH1 ARG 66 HA -0.07 0.14 0.71 -0.75 4.34 4.37 3ixtH1 ARG 66 HB2 -0.04 0.12 -0.02 -0.04 1.90 1.91 3ixtH1 ARG 66 HB3 -0.05 0.03 0.12 -0.04 1.80 1.86 3ixtH1 ARG 66 HG2 -0.03 -0.02 -0.25 -0.04 1.67 1.34 3ixtH1 ARG 66 HG3 -0.03 -0.13 -0.49 -0.04 1.67 0.97 3ixtH1 ARG 66 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.03 3ixtH1 ARG 66 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.00 3ixtH1 LEU 67 H -0.19 0.02 0.01 -0.55 8.37 7.66 3ixtH1 LEU 67 HA -0.10 0.44 1.01 -0.75 4.35 4.94 3ixtH1 LEU 67 HB2 -0.15 -0.05 0.13 -0.04 1.64 1.53 3ixtH1 LEU 67 HB3 0.10 -0.05 -0.06 -0.04 1.64 1.58 3ixtH1 LEU 67 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 3ixtH1 LEU 67 HD13 -0.06 0.07 -0.14 -0.04 0.93 0.76 3ixtH1 LEU 67 HD23 -0.00 0.04 0.06 -0.04 0.89 0.95 3ixtH1 THR 68 H -0.07 0.45 0.30 -0.55 8.28 8.41 3ixtH1 THR 68 HA -0.03 0.12 0.76 -0.75 4.39 4.49 3ixtH1 THR 68 HB -0.05 -0.06 0.12 -0.04 4.32 4.28 3ixtH1 THR 68 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 3ixtH1 ILE 69 H 0.34 0.20 0.13 -0.55 8.25 8.37 3ixtH1 ILE 69 HA 0.03 0.41 1.20 -0.75 4.18 5.06 3ixtH1 ILE 69 HB 0.10 -0.06 -0.06 -0.04 1.89 1.83 3ixtH1 ILE 69 HG12 0.13 0.01 -0.16 -0.04 1.49 1.44 3ixtH1 ILE 69 HG13 0.10 0.06 -0.08 -0.04 1.21 1.24 3ixtH1 ILE 69 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3ixtH1 ILE 69 HD13 0.20 -0.00 -0.31 -0.04 0.88 0.72 3ixtH1 SER 70 H 0.07 0.57 0.37 -0.55 8.46 8.92 3ixtH1 SER 70 HA 0.07 0.14 0.70 -0.75 4.49 4.65 3ixtH1 SER 70 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 3ixtH1 SER 70 HB3 0.04 0.05 -0.19 -0.04 3.93 3.79 3ixtH1 LYS 71 H 0.07 0.23 0.22 -0.55 8.42 8.38 3ixtH1 LYS 71 HA 0.11 0.25 1.09 -0.75 4.32 5.02 3ixtH1 LYS 71 HB2 0.13 -0.03 0.01 -0.04 1.87 1.95 3ixtH1 LYS 71 HB3 0.12 0.03 -0.18 -0.04 1.79 1.71 3ixtH1 LYS 71 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 3ixtH1 LYS 71 HG3 0.08 -0.10 -0.25 -0.04 1.46 1.15 3ixtH1 LYS 71 HD2 0.13 -0.06 -0.14 -0.04 1.69 1.58 3ixtH1 LYS 71 HD3 0.11 0.06 -0.12 -0.04 1.68 1.69 3ixtH1 LYS 71 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3ixtH1 LYS 71 HE3 0.09 -0.09 -0.05 -0.04 2.99 2.90 3ixtH1 ASP 72 H 0.08 0.62 0.16 -0.55 8.40 8.71 3ixtH1 ASP 72 HA 0.04 0.11 0.64 -0.75 4.63 4.67 3ixtH1 ASP 72 HB2 0.02 0.13 -0.13 -0.04 2.71 2.69 3ixtH1 ASP 72 HB3 0.01 -0.00 0.16 -0.04 2.70 2.83 3ixtH1 THR 73 H 0.05 0.26 0.06 -0.55 8.28 8.10 3ixtH1 THR 73 HA 0.05 0.03 0.35 -0.75 4.39 4.07 3ixtH1 THR 73 HB 0.05 0.07 0.05 -0.04 4.32 4.45 3ixtH1 THR 73 HG23 0.07 -0.02 0.05 -0.04 1.22 1.28 3ixtH1 SER 74 H 0.01 0.04 -0.34 -0.55 8.46 7.62 3ixtH1 SER 74 HA -0.01 0.09 0.44 -0.75 4.49 4.25 3ixtH1 SER 74 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 3ixtH1 SER 74 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 3ixtH1 LYS 75 H -0.04 0.21 -0.14 -0.55 8.42 7.89 3ixtH1 LYS 75 HA -0.08 0.20 0.68 -0.75 4.32 4.36 3ixtH1 LYS 75 HB2 -0.06 0.00 0.01 -0.04 1.87 1.79 3ixtH1 LYS 75 HB3 -0.06 0.04 0.10 -0.04 1.79 1.83 3ixtH1 LYS 75 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 3ixtH1 LYS 75 HG3 -0.03 -0.15 -0.07 -0.04 1.46 1.17 3ixtH1 LYS 75 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 3ixtH1 LYS 75 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 3ixtH1 LYS 75 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3ixtH1 LYS 75 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3ixtH1 ASN 76 H -0.14 0.15 -0.45 -0.55 8.53 7.55 3ixtH1 ASN 76 HA -0.42 -0.12 0.33 -0.75 4.76 3.80 3ixtH1 ASN 76 HB2 -0.38 0.08 -0.26 -0.04 2.88 2.27 3ixtH1 ASN 76 HB3 -1.06 0.04 0.40 -0.04 2.79 2.14 3ixtH1 ASN 76 HD21 -0.14 -0.08 0.04 -0.04 7.03 6.80 3ixtH1 ASN 76 HD22 -0.27 0.12 0.11 -0.04 7.74 7.66 3ixtH1 GLN 77 H -0.10 0.24 -0.06 -0.55 8.47 8.00 3ixtH1 GLN 77 HA -0.03 0.39 0.98 -0.75 4.36 4.93 3ixtH1 GLN 77 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.06 3ixtH1 GLN 77 HB3 -0.09 0.12 -0.19 -0.04 2.02 1.82 3ixtH1 GLN 77 HG2 -0.06 -0.10 -0.19 -0.04 2.40 2.01 3ixtH1 GLN 77 HG3 0.01 -0.07 -0.21 -0.04 2.39 2.08 3ixtH1 GLN 77 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 3ixtH1 GLN 77 HE22 0.00 -0.06 -0.13 -0.04 7.69 7.46 3ixtH1 VAL 78 H 0.23 0.49 0.33 -0.55 8.24 8.74 3ixtH1 VAL 78 HA 0.18 0.17 1.05 -0.75 4.13 4.78 3ixtH1 VAL 78 HB 0.33 -0.04 0.04 -0.04 2.12 2.40 3ixtH1 VAL 78 HG13 0.38 0.05 -0.18 -0.04 0.97 1.17 3ixtH1 VAL 78 HG23 0.23 -0.02 -0.20 -0.04 0.95 0.91 3ixtH1 VAL 79 H 0.13 0.60 0.30 -0.55 8.24 8.73 3ixtH1 VAL 79 HA 0.07 0.36 1.21 -0.75 4.13 5.02 3ixtH1 VAL 79 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 3ixtH1 VAL 79 HG13 -0.07 0.05 -0.20 -0.04 0.97 0.70 3ixtH1 VAL 79 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3ixtH1 LEU 80 H -0.44 0.51 0.27 -0.55 8.37 8.15 3ixtH1 LEU 80 HA -0.26 0.30 1.09 -0.75 4.35 4.73 3ixtH1 LEU 80 HB2 -1.30 -0.05 -0.12 -0.04 1.64 0.14 3ixtH1 LEU 80 HB3 -1.42 -0.05 0.04 -0.04 1.64 0.17 3ixtH1 LEU 80 HG -0.39 0.09 -0.37 -0.04 1.64 0.92 3ixtH1 LEU 80 HD13 -0.16 0.01 -0.14 -0.04 0.93 0.60 3ixtH1 LEU 80 HD23 -0.47 -0.01 -0.16 -0.04 0.89 0.20 3ixtH1 LYS 81 H -0.15 0.56 0.35 -0.55 8.42 8.63 3ixtH1 LYS 81 HA -0.19 0.44 1.19 -0.75 4.32 5.01 3ixtH1 LYS 81 HB2 -0.09 -0.05 0.15 -0.04 1.87 1.84 3ixtH1 LYS 81 HB3 -0.10 0.00 -0.04 -0.04 1.79 1.61 3ixtH1 LYS 81 HG2 -0.10 0.03 -0.06 -0.04 1.46 1.30 3ixtH1 LYS 81 HG3 -0.10 -0.05 -0.25 -0.04 1.46 1.01 3ixtH1 LYS 81 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 3ixtH1 LYS 81 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 3ixtH1 LYS 81 HE2 -0.04 -0.01 -0.13 -0.04 2.99 2.77 3ixtH1 LYS 81 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 3ixtH1 VAL 82 H -0.16 0.57 0.31 -0.55 8.24 8.41 3ixtH1 VAL 82 HA -0.10 0.43 1.06 -0.75 4.13 4.76 3ixtH1 VAL 82 HB -0.13 -0.10 0.12 -0.04 2.12 1.97 3ixtH1 VAL 82 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 3ixtH1 VAL 82 HG23 -0.17 -0.00 -0.22 -0.04 0.95 0.51 3ixtH1 THR 82 H -0.07 0.50 0.23 -0.55 8.28 8.38 3ixtH1 THR 82 HA -0.05 0.05 0.63 -0.75 4.39 4.27 3ixtH1 THR 82 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 3ixtH1 THR 82 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 3ixtH1 ASN 82 H -0.03 0.17 -0.02 -0.55 8.53 8.10 3ixtH1 ASN 82 HA -0.02 0.08 0.33 -0.75 4.76 4.40 3ixtH1 ASN 82 HB2 -0.02 -0.04 -0.05 -0.04 2.88 2.72 3ixtH1 ASN 82 HB3 -0.02 0.10 -0.10 -0.04 2.79 2.73 3ixtH1 ASN 82 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 3ixtH1 ASN 82 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3ixtH1 MET 82 H -0.02 0.49 -0.22 -0.55 8.47 8.18 3ixtH1 MET 82 HA -0.00 0.10 0.30 -0.75 4.52 4.16 3ixtH1 MET 82 HB2 -0.01 0.05 -0.09 -0.04 2.15 2.06 3ixtH1 MET 82 HB3 0.00 -0.03 -0.17 -0.04 2.03 1.79 3ixtH1 MET 82 HG2 -0.04 0.14 -0.12 -0.04 2.63 2.57 3ixtH1 MET 82 HG3 -0.05 -0.05 -0.23 -0.04 2.56 2.18 3ixtH1 MET 82 HE3 -0.02 0.00 -0.21 -0.04 2.10 1.83 3ixtH1 ASP 83 H 0.02 0.21 0.18 -0.55 8.40 8.27 3ixtH1 ASP 83 HA 0.02 0.19 0.88 -0.75 4.63 4.97 3ixtH1 ASP 83 HB2 0.02 0.16 -0.06 -0.04 2.71 2.79 3ixtH1 ASP 83 HB3 0.03 -0.04 0.07 -0.04 2.70 2.71 3ixtH1 PRO 84 HA 0.06 0.18 0.57 -0.51 4.44 4.74 3ixtH1 PRO 84 HB2 0.04 -0.00 0.07 -0.04 2.28 2.35 3ixtH1 PRO 84 HB3 0.05 0.10 0.19 -0.04 2.02 2.31 3ixtH1 PRO 84 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 3ixtH1 PRO 84 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 3ixtH1 PRO 84 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 3ixtH1 PRO 84 HD3 0.03 0.15 0.17 -0.04 3.65 3.95 3ixtH1 ALA 85 H 0.04 0.05 -0.35 -0.55 8.40 7.60 3ixtH1 ALA 85 HA 0.04 0.15 0.52 -0.75 4.34 4.29 3ixtH1 ALA 85 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 3ixtH1 ASP 86 H 0.05 0.62 -0.29 -0.55 8.40 8.23 3ixtH1 ASP 86 HA 0.08 0.10 0.57 -0.75 4.63 4.62 3ixtH1 ASP 86 HB2 0.06 0.11 0.11 -0.04 2.71 2.95 3ixtH1 ASP 86 HB3 0.11 -0.01 0.02 -0.04 2.70 2.78 3ixtH1 THR 87 H 0.06 0.27 -0.35 -0.55 8.28 7.71 3ixtH1 THR 87 HA 0.10 0.14 0.54 -0.75 4.39 4.42 3ixtH1 THR 87 HB 0.06 0.14 0.28 -0.04 4.32 4.76 3ixtH1 THR 87 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 3ixtH1 ALA 88 H 0.13 0.57 0.44 -0.55 8.40 9.00 3ixtH1 ALA 88 HA -0.02 0.04 0.49 -0.75 4.34 4.10 3ixtH1 ALA 88 HB3 -0.21 0.03 -0.38 -0.04 1.41 0.80 3ixtH1 THR 89 H -0.10 0.56 0.23 -0.55 8.28 8.43 3ixtH1 THR 89 HA -0.02 0.20 0.96 -0.75 4.39 4.78 3ixtH1 THR 89 HB -0.07 0.03 0.17 -0.04 4.32 4.42 3ixtH1 THR 89 HG23 -0.51 -0.01 -0.26 -0.04 1.22 0.40 3ixtH1 TYR 90 H 0.12 0.79 0.35 -0.55 8.29 9.00 3ixtH1 TYR 90 HA 0.08 0.20 1.03 -0.75 4.56 5.12 3ixtH1 TYR 90 HB2 0.10 0.02 0.08 -0.04 3.06 3.22 3ixtH1 TYR 90 HB3 0.31 -0.04 -0.08 -0.04 2.98 3.13 3ixtH1 TYR 90 HD2 0.04 0.03 -0.15 -0.04 7.15 7.03 3ixtH1 TYR 90 HE2 -0.02 0.04 -0.10 -0.04 6.85 6.73 3ixtH1 TYR 91 H 0.34 1.07 0.50 -0.55 8.29 9.66 3ixtH1 TYR 91 HA 0.09 0.03 0.99 -0.75 4.56 4.91 3ixtH1 TYR 91 HB2 0.17 -0.01 0.04 -0.04 3.06 3.22 3ixtH1 TYR 91 HB3 0.22 0.05 0.01 -0.04 2.98 3.22 3ixtH1 TYR 91 HD2 0.19 0.08 -0.24 -0.04 7.15 7.14 3ixtH1 TYR 91 HE2 0.05 0.08 -0.18 -0.04 6.85 6.76 3ixtH1 CYS 92 H -0.19 0.05 0.22 -0.55 8.50 8.03 3ixtH1 CYS 92 HA -0.92 0.40 1.00 -0.75 4.58 4.30 3ixtH1 CYS 92 HB2 -0.97 0.03 0.06 -0.04 2.97 2.04 3ixtH1 CYS 92 HB3 -1.99 0.01 -0.04 -0.04 2.97 0.91 3ixtH1 ALA 93 H -0.58 0.41 0.30 -0.55 8.40 7.98 3ixtH1 ALA 93 HA -0.38 0.16 0.80 -0.75 4.34 4.17 3ixtH1 ALA 93 HB3 -1.29 0.01 -0.12 -0.04 1.41 -0.03 3ixtH1 ARG 94 H -0.22 0.47 0.28 -0.55 8.46 8.43 3ixtH1 ARG 94 HA -0.30 0.24 0.79 -0.75 4.34 4.32 3ixtH1 ARG 94 HB2 -0.42 0.01 0.08 -0.04 1.90 1.53 3ixtH1 ARG 94 HB3 -0.33 -0.11 0.11 -0.04 1.80 1.42 3ixtH1 ARG 94 HG2 -0.77 0.10 0.21 -0.04 1.67 1.18 3ixtH1 ARG 94 HG3 -1.78 -0.03 -0.01 -0.04 1.67 -0.19 3ixtH1 ARG 94 HD2 -0.40 0.01 -0.30 -0.04 3.22 2.50 3ixtH1 ARG 94 HD3 -0.53 0.02 -0.07 -0.04 3.22 2.59 3ixtH1 ASP 95 H -0.40 0.51 0.43 -0.55 8.40 8.39 3ixtH1 ASP 95 HA -0.41 0.25 0.79 -0.75 4.63 4.51 3ixtH1 ASP 95 HB2 -0.49 0.03 -0.40 -0.04 2.71 1.80 3ixtH1 ASP 95 HB3 -0.69 -0.11 -0.19 -0.04 2.70 1.67 3ixtH1 MET 96 H -0.43 0.47 0.31 -0.55 8.47 8.27 3ixtH1 MET 96 HA -0.22 0.53 0.95 -0.75 4.52 5.02 3ixtH1 MET 96 HB2 -0.12 -0.02 0.09 -0.04 2.15 2.07 3ixtH1 MET 96 HB3 0.03 -0.12 0.16 -0.04 2.03 2.06 3ixtH1 MET 96 HG2 -0.17 0.10 -0.05 -0.04 2.63 2.47 3ixtH1 MET 96 HG3 -0.23 -0.06 -0.34 -0.04 2.56 1.89 3ixtH1 MET 96 HE3 -0.15 0.00 -0.06 -0.04 2.10 1.85 3ixtH1 ILE 97 H -0.15 0.38 0.26 -0.55 8.25 8.19 3ixtH1 ILE 97 HA -0.69 0.13 0.48 -0.75 4.18 3.35 3ixtH1 ILE 97 HB -0.11 0.01 0.05 -0.04 1.89 1.80 3ixtH1 ILE 97 HG12 -0.18 0.03 -0.29 -0.04 1.49 1.01 3ixtH1 ILE 97 HG13 0.16 0.02 0.06 -0.04 1.21 1.41 3ixtH1 ILE 97 HG23 -0.23 0.05 0.14 -0.04 0.93 0.85 3ixtH1 ILE 97 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 3ixtH1 PHE 98 H -0.29 0.06 -0.15 -0.55 8.34 7.41 3ixtH1 PHE 98 HA 0.02 0.10 0.53 -0.75 4.62 4.52 3ixtH1 PHE 98 HB2 -0.09 0.01 -0.03 -0.04 3.15 3.00 3ixtH1 PHE 98 HB3 -0.03 0.03 0.05 -0.04 3.06 3.07 3ixtH1 PHE 98 HD2 -0.07 0.02 0.03 -0.04 7.28 7.22 3ixtH1 PHE 98 HE2 -0.09 0.04 0.01 -0.04 7.38 7.30 3ixtH1 PHE 98 HZ -0.10 0.02 -0.01 -0.04 7.32 7.18 3ixtH1 ASN 99 H -0.12 0.22 -0.69 -0.55 8.53 7.40 3ixtH1 ASN 99 HA 0.02 0.10 0.60 -0.75 4.76 4.72 3ixtH1 ASN 99 HB2 -1.27 0.00 -0.04 -0.04 2.88 1.53 3ixtH1 ASN 99 HB3 -0.04 0.12 -0.18 -0.04 2.79 2.64 3ixtH1 ASN 99 HD21 -0.25 -0.02 -0.00 -0.04 7.03 6.71 3ixtH1 ASN 99 HD22 -1.29 0.04 -0.04 -0.04 7.74 6.41 3ixtH1 PHE 100 H 0.25 0.15 0.03 -0.55 8.34 8.22 3ixtH1 PHE 100 HA -0.15 0.42 0.82 -0.75 4.62 4.96 3ixtH1 PHE 100 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 3ixtH1 PHE 100 HB3 -0.85 0.03 -0.08 -0.04 3.06 2.12 3ixtH1 PHE 100 HD2 -0.19 0.11 -0.26 -0.04 7.28 6.90 3ixtH1 PHE 100 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 3ixtH1 PHE 100 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.25 3ixtH1 TYR 100 H -0.64 0.72 0.16 -0.55 8.29 7.98 3ixtH1 TYR 100 HA -0.28 0.11 0.49 -0.75 4.56 4.13 3ixtH1 TYR 100 HB2 0.03 -0.00 -0.02 -0.04 3.06 3.02 3ixtH1 TYR 100 HB3 -0.01 0.07 -0.09 -0.04 2.98 2.90 3ixtH1 TYR 100 HD2 0.01 0.01 -0.46 -0.04 7.15 6.67 3ixtH1 TYR 100 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 3ixtH1 PHE 100 H 0.25 0.15 0.03 -0.55 8.34 8.22 3ixtH1 PHE 100 HA -0.15 0.42 0.82 -0.75 4.62 4.96 3ixtH1 PHE 100 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 3ixtH1 PHE 100 HB3 -0.85 0.03 -0.08 -0.04 3.06 2.12 3ixtH1 PHE 100 HD2 -0.19 0.11 -0.26 -0.04 7.28 6.90 3ixtH1 PHE 100 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 3ixtH1 PHE 100 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.25 3ixtH1 ASP 101 H 0.05 0.26 0.16 -0.55 8.40 8.33 3ixtH1 ASP 101 HA 0.27 0.11 0.44 -0.75 4.63 4.70 3ixtH1 ASP 101 HB2 0.12 0.00 0.02 -0.04 2.71 2.82 3ixtH1 ASP 101 HB3 0.29 -0.01 -0.00 -0.04 2.70 2.93 3ixtH1 VAL 102 H 0.02 0.12 0.03 -0.55 8.24 7.85 3ixtH1 VAL 102 HA 0.22 0.25 0.96 -0.75 4.13 4.81 3ixtH1 VAL 102 HB -0.05 -0.14 0.03 -0.04 2.12 1.92 3ixtH1 VAL 102 HG13 0.08 0.06 -0.14 -0.04 0.97 0.92 3ixtH1 VAL 102 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3ixtH1 TRP 103 H 0.36 0.25 0.16 -0.55 7.97 8.19 3ixtH1 TRP 103 HA -0.06 0.17 1.09 -0.75 4.62 5.07 3ixtH1 TRP 103 HB2 -0.05 -0.00 0.05 -0.04 3.23 3.19 3ixtH1 TRP 103 HB3 -0.07 0.13 0.07 -0.04 3.23 3.33 3ixtH1 TRP 103 HD1 0.00 -0.09 -0.50 -0.04 7.22 6.59 3ixtH1 TRP 103 HE1 0.09 0.37 -0.05 -0.04 10.20 10.57 3ixtH1 TRP 103 HE3 -0.38 0.05 -0.09 -0.04 7.59 7.14 3ixtH1 TRP 103 HZ2 0.09 -0.04 -0.06 -0.04 7.44 7.38 3ixtH1 TRP 103 HZ3 -0.35 -0.00 -0.15 -0.04 7.13 6.58 3ixtH1 TRP 103 HH2 -0.10 -0.04 -0.12 -0.04 7.19 6.89 3ixtH1 GLY 104 H 0.10 0.54 0.33 -0.55 8.43 8.86 3ixtH1 GLY 104 HA2 0.11 0.28 0.83 -0.51 4.01 4.73 3ixtH1 GLY 104 HA3 0.08 -0.17 0.38 -0.51 4.01 3.80 3ixtH1 GLN 105 H 0.11 0.18 0.30 -0.55 8.47 8.52 3ixtH1 GLN 105 HA 0.17 0.14 0.60 -0.75 4.36 4.52 3ixtH1 GLN 105 HB2 0.07 -0.00 0.20 -0.04 2.15 2.37 3ixtH1 GLN 105 HB3 0.07 0.03 0.16 -0.04 2.02 2.24 3ixtH1 GLN 105 HG2 0.07 0.02 0.07 -0.04 2.40 2.51 3ixtH1 GLN 105 HG3 0.08 -0.01 0.10 -0.04 2.39 2.52 3ixtH1 GLN 105 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 3ixtH1 GLN 105 HE22 0.04 0.01 0.04 -0.04 7.69 7.73 3ixtH1 GLY 106 H 0.11 -0.18 -0.12 -0.55 8.43 7.70 3ixtH1 GLY 106 HA2 -0.14 0.19 0.43 -0.51 4.01 3.98 3ixtH1 GLY 106 HA3 -0.41 0.14 0.47 -0.51 4.01 3.69 3ixtH1 THR 107 H -0.04 0.51 0.31 -0.55 8.28 8.51 3ixtH1 THR 107 HA -0.01 0.17 0.76 -0.75 4.39 4.56 3ixtH1 THR 107 HB 0.06 0.01 -0.22 -0.04 4.32 4.12 3ixtH1 THR 107 HG23 0.11 0.00 -0.21 -0.04 1.22 1.08 3ixtH1 THR 108 H -0.01 0.16 0.14 -0.55 8.28 8.03 3ixtH1 THR 108 HA 0.03 0.15 0.86 -0.75 4.39 4.68 3ixtH1 THR 108 HB -0.03 0.04 0.04 -0.04 4.32 4.32 3ixtH1 THR 108 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.90 3ixtH1 VAL 109 H 0.12 0.75 0.40 -0.55 8.24 8.96 3ixtH1 VAL 109 HA 0.02 0.31 1.05 -0.75 4.13 4.75 3ixtH1 VAL 109 HB 0.22 -0.00 0.11 -0.04 2.12 2.40 3ixtH1 VAL 109 HG13 -0.03 -0.03 -0.37 -0.04 0.97 0.50 3ixtH1 VAL 109 HG23 -0.09 0.06 -0.25 -0.04 0.95 0.63 3ixtH1 THR 110 H 0.00 0.81 0.29 -0.55 8.28 8.84 3ixtH1 THR 110 HA 0.04 0.09 0.99 -0.75 4.39 4.76 3ixtH1 THR 110 HB -0.06 0.08 0.17 -0.04 4.32 4.47 3ixtH1 THR 110 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.03 3ixtH1 VAL 111 H 0.07 0.18 0.13 -0.55 8.24 8.06 3ixtH1 VAL 111 HA 0.05 0.48 0.97 -0.75 4.13 4.88 3ixtH1 VAL 111 HB 0.05 -0.07 -0.08 -0.04 2.12 1.99 3ixtH1 VAL 111 HG13 0.04 -0.03 -0.58 -0.04 0.97 0.36 3ixtH1 VAL 111 HG23 0.03 0.01 -0.36 -0.04 0.95 0.60 3ixtH1 SER 112 H 0.09 0.53 0.12 -0.55 8.46 8.65 3ixtH1 SER 112 HA 0.09 0.06 0.75 -0.75 4.49 4.63 3ixtH1 SER 112 HB2 0.26 0.09 -0.28 -0.04 3.95 3.97 3ixtH1 SER 112 HB3 0.34 0.09 -0.16 -0.04 3.93 4.16 3ixtH1 SER 113 H 0.03 0.12 0.18 -0.55 8.46 8.24 3ixtH1 SER 113 HA 0.03 0.15 0.73 -0.75 4.49 4.64 3ixtH1 SER 113 HB2 0.00 0.02 0.13 -0.04 3.95 4.05 3ixtH1 SER 113 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 3ixtH1 ALA 114 H -0.01 -0.07 -0.11 -0.55 8.40 7.66 3ixtH1 ALA 114 HA -0.10 0.03 0.44 -0.75 4.34 3.96 3ixtH1 ALA 114 HB3 -0.45 0.01 0.01 -0.04 1.41 0.95 3ixtH1 SER 115 H -0.06 0.07 0.11 -0.55 8.46 8.04 3ixtH1 SER 115 HA 0.09 0.18 0.74 -0.75 4.49 4.74 3ixtH1 SER 115 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 3ixtH1 SER 115 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 3ixtH1 THR 116 H 0.10 0.06 0.12 -0.55 8.28 8.01 3ixtH1 THR 116 HA 0.26 0.21 0.36 -0.75 4.39 4.47 3ixtH1 THR 116 HB 0.05 -0.08 0.11 -0.04 4.32 4.36 3ixtH1 THR 116 HG23 0.02 0.07 -0.15 -0.04 1.22 1.12 3ixtH1 LYS 117 H 0.18 0.61 0.32 -0.55 8.42 8.98 3ixtH1 LYS 117 HA 0.02 0.05 0.59 -0.75 4.32 4.24 3ixtH1 LYS 117 HB2 0.05 0.03 -0.06 -0.04 1.87 1.86 3ixtH1 LYS 117 HB3 0.13 -0.10 -0.02 -0.04 1.79 1.76 3ixtH1 LYS 117 HG2 0.08 0.35 -0.22 -0.04 1.46 1.64 3ixtH1 LYS 117 HG3 0.03 -0.09 0.07 -0.04 1.46 1.43 3ixtH1 LYS 117 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.55 3ixtH1 LYS 117 HD3 0.05 -0.11 -0.16 -0.04 1.68 1.41 3ixtH1 LYS 117 HE2 0.04 -0.17 -0.03 -0.04 2.99 2.79 3ixtH1 LYS 117 HE3 0.07 0.44 0.05 -0.04 2.99 3.52 3ixtH1 GLY 118 H -0.03 0.08 0.12 -0.55 8.43 8.05 3ixtH1 GLY 118 HA2 -0.26 0.05 0.53 -0.51 4.01 3.83 3ixtH1 GLY 118 HA3 -0.09 0.01 0.32 -0.51 4.01 3.75 3ixtH1 PRO 119 HA 0.16 0.39 0.32 -0.51 4.44 4.80 3ixtH1 PRO 119 HB2 -0.02 -0.06 -0.29 -0.04 2.28 1.86 3ixtH1 PRO 119 HB3 0.12 -0.00 -0.25 -0.04 2.02 1.85 3ixtH1 PRO 119 HG2 0.00 -0.03 -0.12 -0.04 2.03 1.83 3ixtH1 PRO 119 HG3 0.21 0.06 -0.10 -0.04 2.03 2.16 3ixtH1 PRO 119 HD2 -0.03 0.04 0.10 -0.04 3.68 3.75 3ixtH1 PRO 119 HD3 -0.13 0.12 0.21 -0.04 3.65 3.81 3ixtH1 SER 120 H -0.01 0.74 0.31 -0.55 8.46 8.96 3ixtH1 SER 120 HA -0.20 0.13 0.82 -0.75 4.49 4.48 3ixtH1 SER 120 HB2 -0.25 -0.05 0.13 -0.04 3.95 3.74 3ixtH1 SER 120 HB3 -0.59 -0.03 0.03 -0.04 3.93 3.30 3ixtH1 VAL 121 H -0.33 0.19 0.05 -0.55 8.24 7.60 3ixtH1 VAL 121 HA -0.22 0.33 1.04 -0.75 4.13 4.52 3ixtH1 VAL 121 HB -0.14 -0.02 0.07 -0.04 2.12 1.99 3ixtH1 VAL 121 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.57 3ixtH1 VAL 121 HG23 -0.12 0.00 -0.25 -0.04 0.95 0.54 3ixtH1 PHE 122 H -0.07 0.68 0.31 -0.55 8.34 8.71 3ixtH1 PHE 122 HA 0.03 0.22 0.94 -0.75 4.62 5.06 3ixtH1 PHE 122 HB2 0.04 -0.06 0.09 -0.04 3.15 3.18 3ixtH1 PHE 122 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 3ixtH1 PHE 122 HD2 0.03 0.03 -0.03 -0.04 7.28 7.28 3ixtH1 PHE 122 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 3ixtH1 PHE 122 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 3ixtH1 PRO 123 HA 0.14 0.12 0.70 -0.51 4.44 4.89 3ixtH1 PRO 123 HB2 0.10 -0.01 0.03 -0.04 2.28 2.36 3ixtH1 PRO 123 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 3ixtH1 PRO 123 HG2 0.10 0.05 0.14 -0.04 2.03 2.27 3ixtH1 PRO 123 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 3ixtH1 PRO 123 HD2 0.17 0.09 0.27 -0.04 3.68 4.17 3ixtH1 PRO 123 HD3 0.24 0.17 0.31 -0.04 3.65 4.33 3ixtH1 LEU 124 H 0.16 0.98 0.40 -0.55 8.37 9.35 3ixtH1 LEU 124 HA 0.08 0.13 0.82 -0.75 4.35 4.62 3ixtH1 LEU 124 HB2 0.14 -0.12 0.06 -0.04 1.64 1.67 3ixtH1 LEU 124 HB3 0.08 0.03 -0.05 -0.04 1.64 1.67 3ixtH1 LEU 124 HG 0.14 -0.06 -0.38 -0.04 1.64 1.30 3ixtH1 LEU 124 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.73 3ixtH1 LEU 124 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 3ixtH1 ALA 125 H 0.06 0.17 -0.02 -0.55 8.40 8.06 3ixtH1 ALA 125 HA 0.05 0.07 0.40 -0.75 4.34 4.11 3ixtH1 ALA 125 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 3ixtH1 PRO 126 HA -0.01 0.22 0.56 -0.51 4.44 4.70 3ixtH1 PRO 126 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.08 3ixtH1 PRO 126 HB3 -0.05 0.09 -0.04 -0.04 2.02 1.98 3ixtH1 PRO 126 HG2 -0.02 -0.01 -0.05 -0.04 2.03 1.91 3ixtH1 PRO 126 HG3 -0.06 0.06 -0.05 -0.04 2.03 1.94 3ixtH1 PRO 126 HD2 0.03 0.00 -0.14 -0.04 3.68 3.53 3ixtH1 PRO 126 HD3 0.03 0.11 0.11 -0.04 3.65 3.86 3ixtH1 SER 127 H -0.01 0.31 0.12 -0.55 8.46 8.34 3ixtH1 SER 127 HA 0.00 0.10 0.22 -0.75 4.49 4.07 3ixtH1 SER 127 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 3ixtH1 SER 127 HB3 0.01 0.20 -0.08 -0.04 3.93 4.01 3ixtH1 THR 135 HA -0.02 -0.14 0.28 -0.75 4.39 3.75 3ixtH1 THR 135 HB -0.01 -0.01 0.05 -0.04 4.32 4.30 3ixtH1 THR 135 HG23 -0.03 -0.00 -0.28 -0.04 1.22 0.87 3ixtH1 ALA 136 H -0.05 0.59 0.15 -0.55 8.40 8.54 3ixtH1 ALA 136 HA -0.03 0.18 0.47 -0.75 4.34 4.21 3ixtH1 ALA 136 HB3 -0.04 0.00 -0.15 -0.04 1.41 1.18 3ixtH1 ALA 137 H -0.04 0.17 0.16 -0.55 8.40 8.15 3ixtH1 ALA 137 HA -0.10 0.28 1.03 -0.75 4.34 4.79 3ixtH1 ALA 137 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.33 3ixtH1 LEU 138 H -0.15 0.52 0.35 -0.55 8.37 8.55 3ixtH1 LEU 138 HA -0.01 0.16 0.43 -0.75 4.35 4.18 3ixtH1 LEU 138 HB2 -0.01 0.08 0.16 -0.04 1.64 1.82 3ixtH1 LEU 138 HB3 -0.09 0.03 -0.11 -0.04 1.64 1.43 3ixtH1 LEU 138 HG -0.36 0.08 -0.05 -0.04 1.64 1.28 3ixtH1 LEU 138 HD13 -0.24 -0.02 -0.28 -0.04 0.93 0.35 3ixtH1 LEU 138 HD23 -0.43 -0.01 -0.19 -0.04 0.89 0.22 3ixtH1 GLY 139 H 0.14 0.62 0.36 -0.55 8.43 9.00 3ixtH1 GLY 139 HA2 0.60 0.01 0.49 -0.51 4.01 4.60 3ixtH1 GLY 139 HA3 0.28 0.16 0.63 -0.51 4.01 4.57 3ixtH1 CYS 140 H 0.39 0.60 0.39 -0.55 8.50 9.33 3ixtH1 CYS 140 HA 0.16 0.20 1.12 -0.75 4.58 5.30 3ixtH1 CYS 140 HB2 -0.05 -0.05 0.06 -0.04 2.97 2.90 3ixtH1 CYS 140 HB3 -0.02 0.05 -0.09 -0.04 2.97 2.87 3ixtH1 LEU 141 H 0.15 0.81 0.25 -0.55 8.37 9.04 3ixtH1 LEU 141 HA 0.13 0.15 0.98 -0.75 4.35 4.86 3ixtH1 LEU 141 HB2 0.15 -0.01 -0.05 -0.04 1.64 1.70 3ixtH1 LEU 141 HB3 0.26 -0.04 0.14 -0.04 1.64 1.97 3ixtH1 LEU 141 HG 0.24 -0.02 -0.23 -0.04 1.64 1.58 3ixtH1 LEU 141 HD13 0.12 0.04 -0.13 -0.04 0.93 0.92 3ixtH1 LEU 141 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 3ixtH1 VAL 142 H 0.11 0.64 0.31 -0.55 8.24 8.75 3ixtH1 VAL 142 HA -0.01 0.25 0.88 -0.75 4.13 4.49 3ixtH1 VAL 142 HB 0.08 -0.00 0.15 -0.04 2.12 2.30 3ixtH1 VAL 142 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 3ixtH1 VAL 142 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 3ixtH1 LYS 143 H 0.02 0.83 0.36 -0.55 8.42 9.07 3ixtH1 LYS 143 HA 0.18 0.07 0.94 -0.75 4.32 4.77 3ixtH1 LYS 143 HB2 0.20 -0.03 -0.13 -0.04 1.87 1.87 3ixtH1 LYS 143 HB3 0.20 0.04 0.07 -0.04 1.79 2.05 3ixtH1 LYS 143 HG2 0.14 0.05 -0.15 -0.04 1.46 1.46 3ixtH1 LYS 143 HG3 0.12 -0.06 0.04 -0.04 1.46 1.52 3ixtH1 LYS 143 HD2 0.16 -0.01 -0.06 -0.04 1.69 1.74 3ixtH1 LYS 143 HD3 0.26 0.02 -0.05 -0.04 1.68 1.86 3ixtH1 LYS 143 HE2 0.09 0.01 -0.05 -0.04 2.99 3.01 3ixtH1 LYS 143 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 3ixtH1 ASP 144 H 0.10 0.17 0.21 -0.55 8.40 8.34 3ixtH1 ASP 144 HA 0.04 -0.03 0.33 -0.75 4.63 4.22 3ixtH1 ASP 144 HB2 0.10 0.12 -0.13 -0.04 2.71 2.76 3ixtH1 ASP 144 HB3 0.07 0.03 0.09 -0.04 2.70 2.84 3ixtH1 TYR 145 H -0.10 0.45 0.17 -0.55 8.29 8.26 3ixtH1 TYR 145 HA 0.16 0.33 0.58 -0.75 4.56 4.88 3ixtH1 TYR 145 HB2 0.42 0.12 -0.03 -0.04 3.06 3.53 3ixtH1 TYR 145 HB3 0.18 -0.05 -0.38 -0.04 2.98 2.69 3ixtH1 TYR 145 HD2 0.14 0.11 -0.45 -0.04 7.15 6.91 3ixtH1 TYR 145 HE2 -0.02 -0.03 -0.28 -0.04 6.85 6.48 3ixtH1 PHE 146 H 0.47 0.62 0.24 -0.55 8.34 9.12 3ixtH1 PHE 146 HA 0.29 -0.04 0.53 -0.75 4.62 4.65 3ixtH1 PHE 146 HB2 -0.01 -0.00 -0.21 -0.04 3.15 2.89 3ixtH1 PHE 146 HB3 0.07 0.07 -0.01 -0.04 3.06 3.15 3ixtH1 PHE 146 HD2 -0.08 0.05 -0.19 -0.04 7.28 7.02 3ixtH1 PHE 146 HE2 0.00 0.03 -0.14 -0.04 7.38 7.23 3ixtH1 PHE 146 HZ 0.05 -0.05 -0.09 -0.04 7.32 7.19 3ixtH1 PRO 147 HA -0.66 0.04 0.30 -0.51 4.44 3.61 3ixtH1 PRO 147 HB2 -0.31 0.14 0.14 -0.04 2.28 2.20 3ixtH1 PRO 147 HB3 -1.22 -0.02 0.06 -0.04 2.02 0.79 3ixtH1 PRO 147 HG2 -0.13 0.16 -0.09 -0.04 2.03 1.93 3ixtH1 PRO 147 HG3 -0.28 0.00 -0.11 -0.04 2.03 1.61 3ixtH1 PRO 147 HD2 0.09 0.09 0.06 -0.04 3.68 3.88 3ixtH1 PRO 147 HD3 0.09 0.11 0.27 -0.04 3.65 4.09 3ixtH1 GLU 148 H -0.19 0.07 0.07 -0.55 8.60 8.00 3ixtH1 GLU 148 HA -0.04 0.03 0.58 -0.75 4.29 4.10 3ixtH1 GLU 148 HB2 -0.20 0.02 0.04 -0.04 2.09 1.90 3ixtH1 GLU 148 HB3 -0.16 0.02 0.04 -0.04 1.99 1.85 3ixtH1 GLU 148 HG2 -1.02 -0.04 -0.03 -0.04 2.34 1.21 3ixtH1 GLU 148 HG3 -0.51 0.03 -0.00 -0.04 2.34 1.82 3ixtH1 PRO 149 HA -0.12 0.00 0.38 -0.51 4.44 4.20 3ixtH1 PRO 149 HB2 -0.09 0.07 0.03 -0.04 2.28 2.24 3ixtH1 PRO 149 HB3 -0.09 0.01 0.05 -0.04 2.02 1.95 3ixtH1 PRO 149 HG2 -0.09 0.01 -0.09 -0.04 2.03 1.83 3ixtH1 PRO 149 HG3 -0.06 0.03 -0.00 -0.04 2.03 1.95 3ixtH1 PRO 149 HD2 -0.09 0.04 0.35 -0.04 3.68 3.94 3ixtH1 PRO 149 HD3 -0.07 0.14 0.04 -0.04 3.65 3.73 3ixtH1 VAL 150 H -0.17 0.20 0.16 -0.55 8.24 7.88 3ixtH1 VAL 150 HA -0.26 0.28 0.92 -0.75 4.13 4.31 3ixtH1 VAL 150 HB -0.60 0.04 0.00 -0.04 2.12 1.52 3ixtH1 VAL 150 HG13 -0.63 -0.03 -0.10 -0.04 0.97 0.18 3ixtH1 VAL 150 HG23 -0.22 -0.01 -0.26 -0.04 0.95 0.42 3ixtH1 THR 151 H -0.12 0.41 0.31 -0.55 8.28 8.33 3ixtH1 THR 151 HA -0.06 0.17 0.96 -0.75 4.39 4.70 3ixtH1 THR 151 HB -0.04 0.05 0.05 -0.04 4.32 4.34 3ixtH1 THR 151 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 3ixtH1 VAL 152 H -0.04 0.23 0.19 -0.55 8.24 8.07 3ixtH1 VAL 152 HA -0.15 0.33 1.00 -0.75 4.13 4.56 3ixtH1 VAL 152 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 3ixtH1 VAL 152 HG13 -0.31 -0.01 -0.13 -0.04 0.97 0.48 3ixtH1 VAL 152 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.60 3ixtH1 SER 153 H -0.26 0.39 0.28 -0.55 8.46 8.33 3ixtH1 SER 153 HA 0.05 0.22 0.68 -0.75 4.49 4.69 3ixtH1 SER 153 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 3ixtH1 SER 153 HB3 -0.02 0.11 -0.14 -0.04 3.93 3.84 3ixtH1 TRP 154 H 0.22 0.30 0.20 -0.55 7.97 8.15 3ixtH1 TRP 154 HA 0.03 0.33 1.12 -0.75 4.62 5.34 3ixtH1 TRP 154 HB2 0.03 0.25 0.11 -0.04 3.23 3.58 3ixtH1 TRP 154 HB3 0.08 -0.02 -0.02 -0.04 3.23 3.23 3ixtH1 TRP 154 HD1 0.00 0.05 -0.25 -0.04 7.22 6.98 3ixtH1 TRP 154 HE1 0.01 0.01 -0.29 -0.04 10.20 9.89 3ixtH1 TRP 154 HE3 0.12 -0.07 -0.30 -0.04 7.59 7.29 3ixtH1 TRP 154 HZ2 0.04 0.17 -0.17 -0.04 7.44 7.44 3ixtH1 TRP 154 HZ3 0.07 0.01 -0.25 -0.04 7.13 6.92 3ixtH1 TRP 154 HH2 0.03 -0.11 -0.15 -0.04 7.19 6.92 3ixtH1 ASN 155 H 0.19 0.63 0.32 -0.55 8.53 9.13 3ixtH1 ASN 155 HA 0.07 0.10 0.37 -0.75 4.76 4.54 3ixtH1 ASN 155 HB2 0.11 -0.07 0.04 -0.04 2.88 2.91 3ixtH1 ASN 155 HB3 0.04 0.07 0.25 -0.04 2.79 3.11 3ixtH1 ASN 155 HD21 -0.16 0.20 0.08 -0.04 7.03 7.11 3ixtH1 ASN 155 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 3ixtH1 SER 156 H 0.02 0.10 -0.43 -0.55 8.46 7.60 3ixtH1 SER 156 HA -0.00 0.03 0.17 -0.75 4.49 3.93 3ixtH1 SER 156 HB2 0.01 0.21 0.11 -0.04 3.95 4.24 3ixtH1 SER 156 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 3ixtH1 GLY 157 H 0.08 0.48 -0.34 -0.55 8.43 8.10 3ixtH1 GLY 157 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 3ixtH1 GLY 157 HA3 0.04 0.19 0.73 -0.51 4.01 4.45 3ixtH1 ALA 158 H 0.06 0.28 -0.21 -0.55 8.40 7.98 3ixtH1 ALA 158 HA 0.03 0.09 0.55 -0.75 4.34 4.26 3ixtH1 ALA 158 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 3ixtH1 LEU 159 H 0.12 0.26 -0.07 -0.55 8.37 8.13 3ixtH1 LEU 159 HA 0.04 0.11 0.82 -0.75 4.35 4.56 3ixtH1 LEU 159 HB2 0.10 0.01 -0.04 -0.04 1.64 1.67 3ixtH1 LEU 159 HB3 0.21 -0.10 -0.01 -0.04 1.64 1.71 3ixtH1 LEU 159 HG -0.07 0.02 -0.33 -0.04 1.64 1.22 3ixtH1 LEU 159 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 3ixtH1 LEU 159 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.73 3ixtH1 THR 160 H 0.01 0.04 0.16 -0.55 8.28 7.94 3ixtH1 THR 160 HA 0.03 0.22 1.00 -0.75 4.39 4.88 3ixtH1 THR 160 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 3ixtH1 THR 160 HG23 0.04 0.01 -0.27 -0.04 1.22 0.96 3ixtH1 SER 161 H -0.04 -0.01 0.19 -0.55 8.46 8.06 3ixtH1 SER 161 HA -0.08 0.16 0.72 -0.75 4.49 4.54 3ixtH1 SER 161 HB2 -0.05 0.01 0.11 -0.04 3.95 3.98 3ixtH1 SER 161 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 3ixtH1 GLY 162 H -0.15 0.17 0.17 -0.55 8.43 8.07 3ixtH1 GLY 162 HA2 -0.18 0.01 0.35 -0.51 4.01 3.68 3ixtH1 GLY 162 HA3 -0.15 0.18 0.59 -0.51 4.01 4.11 3ixtH1 VAL 163 H -0.23 0.13 -0.74 -0.55 8.24 6.85 3ixtH1 VAL 163 HA -0.29 0.20 0.66 -0.75 4.13 3.94 3ixtH1 VAL 163 HB -0.10 0.15 0.04 -0.04 2.12 2.18 3ixtH1 VAL 163 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.76 3ixtH1 VAL 163 HG23 -0.26 0.03 -0.32 -0.04 0.95 0.37 3ixtH1 HIS 164 H -0.09 0.66 0.33 -0.55 8.41 8.77 3ixtH1 HIS 164 HA -0.15 0.16 0.93 -0.75 4.63 4.81 3ixtH1 HIS 164 HB2 -0.21 -0.06 0.12 -0.04 3.26 3.07 3ixtH1 HIS 164 HB3 -0.53 0.00 -0.03 -0.04 3.20 2.60 3ixtH1 HIS 164 HD2 -0.06 -0.00 -0.08 -0.04 6.97 6.78 3ixtH1 HIS 164 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.55 3ixtH1 THR 165 H -0.06 0.24 0.12 -0.55 8.28 8.03 3ixtH1 THR 165 HA 0.08 0.15 1.20 -0.75 4.39 5.07 3ixtH1 THR 165 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 3ixtH1 THR 165 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 3ixtH1 PHE 166 H 0.26 0.62 0.32 -0.55 8.34 8.98 3ixtH1 PHE 166 HA 0.06 0.10 0.44 -0.75 4.62 4.46 3ixtH1 PHE 166 HB2 0.07 -0.12 0.21 -0.04 3.15 3.26 3ixtH1 PHE 166 HB3 0.05 0.11 0.04 -0.04 3.06 3.22 3ixtH1 PHE 166 HD2 0.06 0.08 -0.03 -0.04 7.28 7.34 3ixtH1 PHE 166 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 3ixtH1 PHE 166 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 3ixtH1 PRO 167 HA 0.07 -0.01 0.54 -0.51 4.44 4.53 3ixtH1 PRO 167 HB2 0.09 0.02 0.06 -0.04 2.28 2.41 3ixtH1 PRO 167 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 3ixtH1 PRO 167 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 3ixtH1 PRO 167 HG3 0.06 0.05 0.14 -0.04 2.03 2.23 3ixtH1 PRO 167 HD2 0.26 0.04 0.24 -0.04 3.68 4.17 3ixtH1 PRO 167 HD3 0.06 0.23 0.27 -0.04 3.65 4.17 3ixtH1 ALA 168 H 0.05 0.04 0.21 -0.55 8.40 8.14 3ixtH1 ALA 168 HA 0.14 0.13 0.52 -0.75 4.34 4.37 3ixtH1 ALA 168 HB3 0.06 -0.03 0.04 -0.04 1.41 1.44 3ixtH1 VAL 169 H 0.12 0.71 0.47 -0.55 8.24 8.99 3ixtH1 VAL 169 HA 0.10 0.17 0.94 -0.75 4.13 4.59 3ixtH1 VAL 169 HB 0.06 0.06 0.06 -0.04 2.12 2.25 3ixtH1 VAL 169 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 3ixtH1 VAL 169 HG23 0.05 0.00 0.02 -0.04 0.95 0.98 3ixtH1 LEU 170 H 0.11 0.17 0.11 -0.55 8.37 8.22 3ixtH1 LEU 170 HA 0.01 0.15 0.72 -0.75 4.35 4.47 3ixtH1 LEU 170 HB2 0.19 -0.01 -0.00 -0.04 1.64 1.78 3ixtH1 LEU 170 HB3 0.06 -0.03 0.14 -0.04 1.64 1.77 3ixtH1 LEU 170 HG -0.09 0.18 -0.28 -0.04 1.64 1.40 3ixtH1 LEU 170 HD13 -0.49 0.01 -0.27 -0.04 0.93 0.14 3ixtH1 LEU 170 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 3ixtH1 GLN 171 H -0.05 0.58 0.27 -0.55 8.47 8.72 3ixtH1 GLN 171 HA -0.01 0.11 0.50 -0.75 4.36 4.20 3ixtH1 GLN 171 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.16 3ixtH1 GLN 171 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 3ixtH1 GLN 171 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.35 3ixtH1 GLN 171 HG3 0.01 0.11 0.02 -0.04 2.39 2.49 3ixtH1 GLN 171 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 3ixtH1 GLN 171 HE22 -0.03 0.18 -0.09 -0.04 7.69 7.71 3ixtH1 SER 172 H -0.02 0.15 0.16 -0.55 8.46 8.21 3ixtH1 SER 172 HA -0.03 0.16 0.36 -0.75 4.49 4.22 3ixtH1 SER 172 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 3ixtH1 SER 172 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 3ixtH1 SER 173 H -0.04 -0.01 -0.43 -0.55 8.46 7.43 3ixtH1 SER 173 HA -0.05 0.14 0.49 -0.75 4.49 4.31 3ixtH1 SER 173 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 3ixtH1 SER 173 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 3ixtH1 GLY 174 H -0.10 0.46 -0.36 -0.55 8.43 7.88 3ixtH1 GLY 174 HA2 -0.16 0.04 0.23 -0.51 4.01 3.61 3ixtH1 GLY 174 HA3 -0.18 0.15 0.72 -0.51 4.01 4.19 3ixtH1 LEU 175 H -0.13 -0.09 -0.21 -0.55 8.37 7.39 3ixtH1 LEU 175 HA -0.16 0.26 0.75 -0.75 4.35 4.44 3ixtH1 LEU 175 HB2 -0.06 -0.14 -0.01 -0.04 1.64 1.40 3ixtH1 LEU 175 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 3ixtH1 LEU 175 HG -0.10 -0.03 -0.33 -0.04 1.64 1.15 3ixtH1 LEU 175 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 3ixtH1 LEU 175 HD23 -0.03 0.04 -0.30 -0.04 0.89 0.55 3ixtH1 TYR 176 H -0.26 0.68 0.31 -0.55 8.29 8.47 3ixtH1 TYR 176 HA -0.14 0.22 0.84 -0.75 4.56 4.73 3ixtH1 TYR 176 HB2 -1.29 0.07 -0.02 -0.04 3.06 1.78 3ixtH1 TYR 176 HB3 -0.39 -0.04 -0.02 -0.04 2.98 2.49 3ixtH1 TYR 176 HD2 -0.11 0.05 -0.26 -0.04 7.15 6.79 3ixtH1 TYR 176 HE2 -0.08 -0.04 -0.05 -0.04 6.85 6.63 3ixtH1 SER 177 H 0.09 0.55 0.40 -0.55 8.46 8.96 3ixtH1 SER 177 HA 0.22 0.26 0.82 -0.75 4.49 5.02 3ixtH1 SER 177 HB2 0.08 -0.13 0.02 -0.04 3.95 3.87 3ixtH1 SER 177 HB3 0.07 0.00 0.06 -0.04 3.93 4.02 3ixtH1 LEU 178 H 0.23 0.76 0.36 -0.55 8.37 9.17 3ixtH1 LEU 178 HA 0.14 0.09 0.58 -0.75 4.35 4.41 3ixtH1 LEU 178 HB2 0.18 0.24 0.06 -0.04 1.64 2.08 3ixtH1 LEU 178 HB3 0.20 -0.08 -0.17 -0.04 1.64 1.56 3ixtH1 LEU 178 HG 0.19 -0.02 -0.07 -0.04 1.64 1.70 3ixtH1 LEU 178 HD13 0.10 0.01 -0.45 -0.04 0.93 0.55 3ixtH1 LEU 178 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 3ixtH1 SER 179 H 0.22 0.26 0.21 -0.55 8.46 8.61 3ixtH1 SER 179 HA 0.17 0.26 1.15 -0.75 4.49 5.32 3ixtH1 SER 179 HB2 0.21 -0.02 -0.02 -0.04 3.95 4.08 3ixtH1 SER 179 HB3 0.17 0.05 -0.02 -0.04 3.93 4.09 3ixtH1 SER 180 H 0.25 0.54 0.35 -0.55 8.46 9.05 3ixtH1 SER 180 HA 0.28 0.26 1.04 -0.75 4.49 5.31 3ixtH1 SER 180 HB2 0.19 0.01 0.01 -0.04 3.95 4.12 3ixtH1 SER 180 HB3 0.24 -0.07 0.13 -0.04 3.93 4.18 3ixtH1 VAL 181 H 0.21 0.75 0.37 -0.55 8.24 9.02 3ixtH1 VAL 181 HA 0.14 0.20 1.19 -0.75 4.13 4.91 3ixtH1 VAL 181 HB 0.07 0.03 0.03 -0.04 2.12 2.20 3ixtH1 VAL 181 HG13 0.28 -0.01 -0.25 -0.04 0.97 0.94 3ixtH1 VAL 181 HG23 0.17 0.02 -0.13 -0.04 0.95 0.96 3ixtH1 VAL 182 H -0.27 0.74 0.39 -0.55 8.24 8.55 3ixtH1 VAL 182 HA -0.29 0.25 0.60 -0.75 4.13 3.93 3ixtH1 VAL 182 HB -1.00 0.00 -0.25 -0.04 2.12 0.83 3ixtH1 VAL 182 HG13 -1.03 -0.01 -0.15 -0.04 0.97 -0.25 3ixtH1 VAL 182 HG23 -0.37 0.01 -0.31 -0.04 0.95 0.25 3ixtH1 THR 183 H -0.16 0.30 0.12 -0.55 8.28 7.99 3ixtH1 THR 183 HA -0.13 0.24 0.97 -0.75 4.39 4.72 3ixtH1 THR 183 HB -0.05 0.00 -0.09 -0.04 4.32 4.14 3ixtH1 THR 183 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3ixtH1 VAL 184 H -0.13 0.74 0.29 -0.55 8.24 8.59 3ixtH1 VAL 184 HA -0.06 0.17 0.82 -0.75 4.13 4.30 3ixtH1 VAL 184 HB 0.01 -0.00 -0.00 -0.04 2.12 2.08 3ixtH1 VAL 184 HG13 -0.25 -0.01 -0.38 -0.04 0.97 0.29 3ixtH1 VAL 184 HG23 -0.38 0.03 -0.21 -0.04 0.95 0.35 3ixtH1 PRO 185 HA -0.01 0.08 0.53 -0.51 4.44 4.53 3ixtH1 PRO 185 HB2 0.03 -0.15 0.13 -0.04 2.28 2.25 3ixtH1 PRO 185 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 3ixtH1 PRO 185 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 3ixtH1 PRO 185 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3ixtH1 PRO 185 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 3ixtH1 PRO 185 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 3ixtH1 SER 186 H -0.01 0.24 0.26 -0.55 8.46 8.41 3ixtH1 SER 186 HA -0.01 0.10 0.35 -0.75 4.49 4.17 3ixtH1 SER 186 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 3ixtH1 SER 186 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 3ixtH1 SER 187 H 0.01 -0.03 -0.45 -0.55 8.46 7.45 3ixtH1 SER 187 HA 0.02 0.18 0.50 -0.75 4.49 4.44 3ixtH1 SER 187 HB2 0.01 0.04 0.02 -0.04 3.95 3.99 3ixtH1 SER 187 HB3 0.01 0.01 0.04 -0.04 3.93 3.94 3ixtH1 SER 188 H 0.04 0.25 -0.17 -0.55 8.46 8.04 3ixtH1 SER 188 HA 0.05 0.09 0.49 -0.75 4.49 4.36 3ixtH1 SER 188 HB2 0.09 -0.04 0.13 -0.04 3.95 4.09 3ixtH1 SER 188 HB3 0.06 -0.05 0.08 -0.04 3.93 3.98 3ixtH1 LEU 189 H 0.06 0.16 -0.66 -0.55 8.37 7.38 3ixtH1 LEU 189 HA 0.16 0.10 0.50 -0.75 4.35 4.35 3ixtH1 LEU 189 HB2 0.03 0.21 0.05 -0.04 1.64 1.89 3ixtH1 LEU 189 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.60 3ixtH1 LEU 189 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 3ixtH1 LEU 189 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.72 3ixtH1 LEU 189 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3ixtH1 GLY 190 H 0.10 0.18 0.13 -0.55 8.43 8.29 3ixtH1 GLY 190 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 3ixtH1 GLY 190 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 3ixtH1 THR 191 H 0.05 0.33 -1.10 -0.55 8.28 7.01 3ixtH1 THR 191 HA 0.02 0.13 0.85 -0.75 4.39 4.64 3ixtH1 THR 191 HB 0.01 -0.08 0.00 -0.04 4.32 4.21 3ixtH1 THR 191 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 3ixtH1 GLN 192 H 0.03 0.57 0.10 -0.55 8.47 8.64 3ixtH1 GLN 192 HA -0.09 0.04 0.73 -0.75 4.36 4.28 3ixtH1 GLN 192 HB2 -0.06 -0.08 0.11 -0.04 2.15 2.08 3ixtH1 GLN 192 HB3 -0.00 0.21 0.14 -0.04 2.02 2.33 3ixtH1 GLN 192 HG2 -0.35 -0.06 -0.07 -0.04 2.40 1.88 3ixtH1 GLN 192 HG3 -0.92 0.06 -0.38 -0.04 2.39 1.11 3ixtH1 GLN 192 HE21 -0.14 -0.04 0.04 -0.04 6.97 6.79 3ixtH1 GLN 192 HE22 -0.35 0.06 0.00 -0.04 7.69 7.36 3ixtH1 THR 193 H -0.16 0.12 0.14 -0.55 8.28 7.83 3ixtH1 THR 193 HA 0.01 0.18 0.71 -0.75 4.39 4.53 3ixtH1 THR 193 HB -0.05 -0.04 0.09 -0.04 4.32 4.28 3ixtH1 THR 193 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 3ixtH1 TYR 194 H 0.22 0.33 0.17 -0.55 8.29 8.46 3ixtH1 TYR 194 HA 0.16 0.11 0.95 -0.75 4.56 5.02 3ixtH1 TYR 194 HB2 0.15 0.11 0.12 -0.04 3.06 3.40 3ixtH1 TYR 194 HB3 0.26 -0.04 -0.08 -0.04 2.98 3.08 3ixtH1 TYR 194 HD2 0.02 0.01 -0.11 -0.04 7.15 7.04 3ixtH1 TYR 194 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 3ixtH1 ILE 195 H 0.27 0.12 0.15 -0.55 8.25 8.24 3ixtH1 ILE 195 HA 0.12 0.36 1.13 -0.75 4.18 5.03 3ixtH1 ILE 195 HB 0.05 -0.14 0.06 -0.04 1.89 1.83 3ixtH1 ILE 195 HG12 0.06 0.06 -0.25 -0.04 1.49 1.32 3ixtH1 ILE 195 HG13 0.07 -0.10 -0.47 -0.04 1.21 0.67 3ixtH1 ILE 195 HG23 -0.02 0.02 -0.42 -0.04 0.93 0.47 3ixtH1 ILE 195 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 3ixtH1 CYS 196 H -0.17 0.53 0.26 -0.55 8.50 8.58 3ixtH1 CYS 196 HA -1.08 0.19 0.96 -0.75 4.58 3.89 3ixtH1 CYS 196 HB2 -1.41 0.04 0.03 -0.04 2.97 1.60 3ixtH1 CYS 196 HB3 -1.57 -0.01 0.01 -0.04 2.97 1.36 3ixtH1 ASN 197 H -0.49 0.90 0.37 -0.55 8.53 8.77 3ixtH1 ASN 197 HA -0.16 0.25 0.97 -0.75 4.76 5.07 3ixtH1 ASN 197 HB2 -0.14 -0.11 0.11 -0.04 2.88 2.71 3ixtH1 ASN 197 HB3 -0.10 0.08 -0.04 -0.04 2.79 2.70 3ixtH1 ASN 197 HD21 -0.04 -0.04 -0.19 -0.04 7.03 6.71 3ixtH1 ASN 197 HD22 -0.08 0.11 -0.16 -0.04 7.74 7.57 3ixtH1 VAL 198 H -0.15 0.67 0.32 -0.55 8.24 8.52 3ixtH1 VAL 198 HA -0.15 0.22 0.84 -0.75 4.13 4.28 3ixtH1 VAL 198 HB -0.11 -0.06 0.08 -0.04 2.12 1.99 3ixtH1 VAL 198 HG13 -0.12 0.00 -0.22 -0.04 0.97 0.60 3ixtH1 VAL 198 HG23 -0.17 -0.00 -0.15 -0.04 0.95 0.60 3ixtH1 ASN 199 H -0.11 0.55 0.31 -0.55 8.53 8.73 3ixtH1 ASN 199 HA -0.04 0.24 1.03 -0.75 4.76 5.24 3ixtH1 ASN 199 HB2 -0.06 0.03 -0.16 -0.04 2.88 2.65 3ixtH1 ASN 199 HB3 -0.06 -0.07 0.17 -0.04 2.79 2.78 3ixtH1 ASN 199 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 3ixtH1 ASN 199 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 3ixtH1 HIS 200 H 0.03 0.85 0.20 -0.55 8.41 8.95 3ixtH1 HIS 200 HA -0.11 0.27 1.00 -0.75 4.63 5.04 3ixtH1 HIS 200 HB2 -0.16 -0.00 -0.07 -0.04 3.26 2.98 3ixtH1 HIS 200 HB3 -0.07 -0.05 0.19 -0.04 3.20 3.22 3ixtH1 HIS 200 HD2 -0.02 -0.21 -0.39 -0.04 6.97 6.30 3ixtH1 HIS 200 HE1 0.34 -0.11 -0.18 -0.04 7.75 7.75 3ixtH1 LYS 201 H 0.01 0.23 0.01 -0.55 8.42 8.11 3ixtH1 LYS 201 HA 0.04 -0.01 0.40 -0.75 4.32 3.99 3ixtH1 LYS 201 HB2 0.01 0.10 0.15 -0.04 1.87 2.08 3ixtH1 LYS 201 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3ixtH1 LYS 201 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3ixtH1 LYS 201 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 3ixtH1 LYS 201 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3ixtH1 LYS 201 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3ixtH1 LYS 201 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3ixtH1 LYS 201 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3ixtH1 PRO 202 HA 0.07 -0.01 0.44 -0.51 4.44 4.43 3ixtH1 PRO 202 HB2 0.50 0.08 -0.13 -0.04 2.28 2.70 3ixtH1 PRO 202 HB3 0.13 -0.01 0.06 -0.04 2.02 2.16 3ixtH1 PRO 202 HG2 -0.07 0.22 -0.23 -0.04 2.03 1.91 3ixtH1 PRO 202 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 3ixtH1 PRO 202 HD2 0.12 0.01 -0.13 -0.04 3.68 3.64 3ixtH1 PRO 202 HD3 0.02 0.06 0.14 -0.04 3.65 3.82 3ixtH1 SER 203 H 0.07 0.37 -0.48 -0.55 8.46 7.88 3ixtH1 SER 203 HA -0.05 0.17 0.83 -0.75 4.49 4.69 3ixtH1 SER 203 HB2 -0.16 -0.05 0.05 -0.04 3.95 3.75 3ixtH1 SER 203 HB3 -0.30 0.03 -0.21 -0.04 3.93 3.41 3ixtH1 ASN 204 H 0.02 0.67 -0.03 -0.55 8.53 8.64 3ixtH1 ASN 204 HA 0.00 -0.05 0.32 -0.75 4.76 4.28 3ixtH1 ASN 204 HB2 -0.01 0.01 -0.10 -0.04 2.88 2.74 3ixtH1 ASN 204 HB3 -0.02 0.07 0.15 -0.04 2.79 2.95 3ixtH1 ASN 204 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 3ixtH1 ASN 204 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 3ixtH1 THR 205 H -0.01 0.42 -0.21 -0.55 8.28 7.93 3ixtH1 THR 205 HA -0.04 0.19 0.87 -0.75 4.39 4.67 3ixtH1 THR 205 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 3ixtH1 THR 205 HG23 -0.05 -0.00 -0.21 -0.04 1.22 0.92 3ixtH1 LYS 206 H -0.03 0.28 0.13 -0.55 8.42 8.24 3ixtH1 LYS 206 HA -0.04 0.27 0.97 -0.75 4.32 4.77 3ixtH1 LYS 206 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 3ixtH1 LYS 206 HB3 -0.04 0.02 -0.02 -0.04 1.79 1.71 3ixtH1 LYS 206 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.29 3ixtH1 LYS 206 HG3 -0.02 -0.04 -0.49 -0.04 1.46 0.87 3ixtH1 LYS 206 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 3ixtH1 LYS 206 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 3ixtH1 LYS 206 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 3ixtH1 LYS 206 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 3ixtH1 VAL 207 H -0.07 0.65 0.23 -0.55 8.24 8.50 3ixtH1 VAL 207 HA -0.05 0.18 0.99 -0.75 4.13 4.49 3ixtH1 VAL 207 HB -0.08 -0.05 0.01 -0.04 2.12 1.96 3ixtH1 VAL 207 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 3ixtH1 VAL 207 HG23 -0.06 0.00 -0.22 -0.04 0.95 0.63 3ixtH1 ASP 208 H -0.05 0.23 0.10 -0.55 8.40 8.14 3ixtH1 ASP 208 HA -0.10 0.36 1.04 -0.75 4.63 5.18 3ixtH1 ASP 208 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3ixtH1 ASP 208 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.53 3ixtH1 LYS 209 H -0.11 0.52 0.19 -0.55 8.42 8.46 3ixtH1 LYS 209 HA -0.01 0.17 0.91 -0.75 4.32 4.63 3ixtH1 LYS 209 HB2 -0.05 0.02 -0.09 -0.04 1.87 1.72 3ixtH1 LYS 209 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 3ixtH1 LYS 209 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 3ixtH1 LYS 209 HG3 0.04 0.03 -0.41 -0.04 1.46 1.08 3ixtH1 LYS 209 HD2 0.02 -0.11 0.16 -0.04 1.69 1.72 3ixtH1 LYS 209 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 3ixtH1 LYS 209 HE2 0.07 -0.02 0.05 -0.04 2.99 3.05 3ixtH1 LYS 209 HE3 0.06 0.22 0.06 -0.04 2.99 3.29 3ixtH1 LYS 210 H 0.03 0.18 0.17 -0.55 8.42 8.25 3ixtH1 LYS 210 HA 0.09 0.16 0.85 -0.75 4.32 4.66 3ixtH1 LYS 210 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 3ixtH1 LYS 210 HB3 0.05 -0.01 0.16 -0.04 1.79 1.94 3ixtH1 LYS 210 HG2 0.09 0.08 -0.31 -0.04 1.46 1.28 3ixtH1 LYS 210 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.40 3ixtH1 LYS 210 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 3ixtH1 LYS 210 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 3ixtH1 LYS 210 HE2 0.06 0.04 -0.09 -0.04 2.99 2.96 3ixtH1 LYS 210 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.89 3ixtH1 VAL 211 H 0.20 0.59 0.36 -0.55 8.24 8.84 3ixtH1 VAL 211 HA 0.13 0.10 0.84 -0.75 4.13 4.45 3ixtH1 VAL 211 HB 0.29 -0.02 0.08 -0.04 2.12 2.43 3ixtH1 VAL 211 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 3ixtH1 VAL 211 HG23 0.28 -0.01 -0.11 -0.04 0.95 1.06 3ixtH1 GLU 212 H 0.09 0.26 0.20 -0.55 8.60 8.60 3ixtH1 GLU 212 HA 0.10 0.12 0.65 -0.75 4.29 4.41 3ixtH1 GLU 212 HB2 0.07 -0.03 -0.08 -0.04 2.09 2.01 3ixtH1 GLU 212 HB3 0.06 0.08 -0.01 -0.04 1.99 2.08 3ixtH1 GLU 212 HG2 0.11 0.05 0.16 -0.04 2.34 2.62 3ixtH1 GLU 212 HG3 0.10 -0.05 -0.39 -0.04 2.34 1.96 3ixtH1 PRO 213 HA 0.03 0.25 0.25 -0.51 4.44 4.46 3ixtH1 PRO 213 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3ixtH1 PRO 213 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 3ixtH1 PRO 213 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 3ixtH1 PRO 213 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 3ixtH1 PRO 213 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 3ixtH1 PRO 213 HD3 0.07 0.14 0.18 -0.04 3.65 4.00