============================================================================= 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 -65.706 16.427 6.443 -99.200 -91.000 PHE 27 1.000 -65.897 18.249 2.331 -99.200 -91.000 TRP 38 1.040 -56.377 11.338 7.063 -99.200 -91.000 TRP6 38 1.020 -55.915 12.766 8.882 -99.200 -91.000 TRP 49 1.040 -52.673 9.575 -0.772 -99.200 -91.000 TRP6 49 1.020 -52.836 7.273 -1.269 -99.200 -91.000 TRP 54 1.040 -62.440 7.820 -2.980 -99.200 -91.000 TRP6 54 1.020 -62.370 9.477 -4.665 -99.200 -91.000 TRP 55 1.040 -70.299 8.764 -3.066 -99.200 -91.000 TRP6 55 1.020 -68.652 8.838 -4.753 -99.200 -91.000 HIS 60 0.900 -58.570 4.021 -3.537 -99.200 -91.000 TYR 61 0.840 -55.994 1.782 3.754 -99.200 -91.000 TYR 95 0.840 -48.628 12.000 10.335 -99.200 -91.000 TYR 96 0.840 -49.773 19.422 6.082 -99.200 -91.000 PHE 103 1.000 -67.817 15.983 -10.154 -99.200 -91.000 PHE 105 1.000 -59.884 10.546 -9.436 -99.200 -91.000 TYR 106 0.840 -57.601 19.211 -8.721 -99.200 -91.000 PHE 107 1.000 -55.391 14.718 -1.625 -99.200 -91.000 TRP 110 1.040 -53.978 20.584 0.518 -99.200 -91.000 TRP6 110 1.020 -52.241 19.022 0.821 -99.200 -91.000 PHE 129 1.000 -36.613 32.165 31.410 -99.200 -91.000 TYR 144 0.840 -40.240 24.160 22.616 -99.200 -91.000 PHE 145 1.000 -39.234 15.765 22.941 -99.200 -91.000 TRP 153 1.040 -44.906 38.860 19.327 -99.200 -91.000 TRP6 153 1.020 -43.642 39.568 21.194 -99.200 -91.000 HIS 163 0.900 -38.299 39.239 11.162 -99.200 -91.000 PHE 165 1.000 -34.888 34.648 14.840 -99.200 -91.000 TYR 175 0.840 -37.172 20.027 19.530 -99.200 -91.000 TYR 193 0.840 -45.012 46.860 21.825 -99.200 -91.000 HIS 199 0.900 -44.950 22.534 24.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixtA1 GLN 1 HA 0.04 -0.11 0.21 -0.75 4.36 3.75 3ixtA1 GLN 1 HB2 0.04 0.10 -0.10 -0.04 2.15 2.16 3ixtA1 GLN 1 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 3ixtA1 GLN 1 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.33 3ixtA1 GLN 1 HG3 0.03 0.01 -0.05 -0.04 2.39 2.35 3ixtA1 GLN 1 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3ixtA1 GLN 1 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 3ixtA1 VAL 2 H 0.06 0.03 0.09 -0.55 8.24 7.87 3ixtA1 VAL 2 HA 0.17 0.19 0.72 -0.75 4.13 4.46 3ixtA1 VAL 2 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 3ixtA1 VAL 2 HG13 0.17 -0.00 -0.16 -0.04 0.97 0.93 3ixtA1 VAL 2 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.91 3ixtA1 THR 3 H 0.16 0.36 0.34 -0.55 8.28 8.59 3ixtA1 THR 3 HA 0.10 0.22 0.88 -0.75 4.39 4.83 3ixtA1 THR 3 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 3ixtA1 THR 3 HG23 0.06 0.07 -0.22 -0.04 1.22 1.09 3ixtA1 LEU 4 H 0.09 0.32 0.16 -0.55 8.37 8.39 3ixtA1 LEU 4 HA 0.14 0.24 0.74 -0.75 4.35 4.72 3ixtA1 LEU 4 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.43 3ixtA1 LEU 4 HB3 0.00 -0.05 -0.15 -0.04 1.64 1.41 3ixtA1 LEU 4 HG 0.13 -0.00 -1.00 -0.04 1.64 0.73 3ixtA1 LEU 4 HD13 -0.05 -0.02 -0.44 -0.04 0.93 0.38 3ixtA1 LEU 4 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 3ixtA1 ARG 5 H 0.06 0.65 0.24 -0.55 8.46 8.87 3ixtA1 ARG 5 HA 0.05 0.02 1.05 -0.75 4.34 4.71 3ixtA1 ARG 5 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.86 3ixtA1 ARG 5 HB3 0.04 0.01 0.20 -0.04 1.80 2.00 3ixtA1 ARG 5 HG2 0.04 0.25 -0.03 -0.04 1.67 1.89 3ixtA1 ARG 5 HG3 0.04 -0.03 0.09 -0.04 1.67 1.73 3ixtA1 ARG 5 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 3ixtA1 ARG 5 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3ixtA1 GLU 6 H 0.05 0.01 0.16 -0.55 8.60 8.27 3ixtA1 GLU 6 HA 0.17 0.29 0.86 -0.75 4.29 4.85 3ixtA1 GLU 6 HB2 0.12 0.01 -0.04 -0.04 2.09 2.13 3ixtA1 GLU 6 HB3 0.34 0.05 0.01 -0.04 1.99 2.34 3ixtA1 GLU 6 HG2 0.07 0.11 -0.12 -0.04 2.34 2.37 3ixtA1 GLU 6 HG3 -0.19 -0.03 -0.05 -0.04 2.34 2.03 3ixtA1 SER 7 H 0.19 0.33 0.39 -0.55 8.46 8.83 3ixtA1 SER 7 HA 0.05 0.11 0.58 -0.75 4.49 4.48 3ixtA1 SER 7 HB2 0.03 -0.02 0.08 -0.04 3.95 4.01 3ixtA1 SER 7 HB3 0.05 0.09 -0.12 -0.04 3.93 3.90 3ixtA1 GLY 8 H 0.01 0.32 0.21 -0.55 8.43 8.43 3ixtA1 GLY 8 HA2 -0.02 0.07 0.43 -0.51 4.01 3.98 3ixtA1 GLY 8 HA3 -0.04 0.11 0.48 -0.51 4.01 4.05 3ixtA1 PRO 9 HA -0.01 0.01 0.54 -0.51 4.44 4.47 3ixtA1 PRO 9 HB2 -0.02 0.19 -0.05 -0.04 2.28 2.36 3ixtA1 PRO 9 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 3ixtA1 PRO 9 HG2 -0.07 0.02 0.03 -0.04 2.03 1.96 3ixtA1 PRO 9 HG3 -0.06 0.03 0.12 -0.04 2.03 2.09 3ixtA1 PRO 9 HD2 -0.08 0.19 0.26 -0.04 3.68 4.01 3ixtA1 PRO 9 HD3 -0.04 0.11 0.21 -0.04 3.65 3.89 3ixtA1 ALA 10 H 0.00 0.08 0.28 -0.55 8.40 8.22 3ixtA1 ALA 10 HA -0.01 0.43 0.95 -0.75 4.34 4.96 3ixtA1 ALA 10 HB3 0.01 0.01 0.19 -0.04 1.41 1.57 3ixtA1 LEU 11 H 0.01 0.05 0.16 -0.55 8.37 8.04 3ixtA1 LEU 11 HA 0.02 0.31 1.04 -0.75 4.35 4.96 3ixtA1 LEU 11 HB2 0.04 0.01 -0.06 -0.04 1.64 1.59 3ixtA1 LEU 11 HB3 0.05 -0.05 0.10 -0.04 1.64 1.70 3ixtA1 LEU 11 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 3ixtA1 LEU 11 HD13 0.13 0.04 -0.02 -0.04 0.93 1.04 3ixtA1 LEU 11 HD23 0.18 0.07 -0.13 -0.04 0.89 0.96 3ixtA1 VAL 12 H 0.04 0.54 0.26 -0.55 8.24 8.53 3ixtA1 VAL 12 HA 0.01 0.03 0.62 -0.75 4.13 4.03 3ixtA1 VAL 12 HB -0.02 0.05 -0.25 -0.04 2.12 1.85 3ixtA1 VAL 12 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 3ixtA1 VAL 12 HG23 -0.02 0.05 -0.21 -0.04 0.95 0.74 3ixtA1 LYS 13 H 0.02 0.07 0.11 -0.55 8.42 8.06 3ixtA1 LYS 13 HA 0.04 0.23 0.42 -0.75 4.32 4.25 3ixtA1 LYS 13 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 3ixtA1 LYS 13 HB3 0.01 0.05 0.09 -0.04 1.79 1.91 3ixtA1 LYS 13 HG2 0.03 0.08 0.10 -0.04 1.46 1.63 3ixtA1 LYS 13 HG3 0.03 -0.04 0.07 -0.04 1.46 1.47 3ixtA1 LYS 13 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 3ixtA1 LYS 13 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3ixtA1 LYS 13 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 3ixtA1 LYS 13 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 3ixtA1 PRO 14 HA 0.01 0.20 0.34 -0.51 4.44 4.49 3ixtA1 PRO 14 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 3ixtA1 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3ixtA1 PRO 14 HG2 0.02 0.00 0.02 -0.04 2.03 2.02 3ixtA1 PRO 14 HG3 0.03 0.04 -0.07 -0.04 2.03 1.99 3ixtA1 PRO 14 HD2 0.02 0.09 0.09 -0.04 3.68 3.84 3ixtA1 PRO 14 HD3 0.03 0.13 -0.18 -0.04 3.65 3.58 3ixtA1 THR 15 H 0.00 0.78 0.16 -0.55 8.28 8.67 3ixtA1 THR 15 HA -0.01 -0.04 0.34 -0.75 4.39 3.93 3ixtA1 THR 15 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 3ixtA1 THR 15 HG23 -0.00 -0.03 -0.30 -0.04 1.22 0.85 3ixtA1 GLN 16 H -0.01 0.41 -1.00 -0.55 8.47 7.32 3ixtA1 GLN 16 HA -0.02 0.04 0.51 -0.75 4.36 4.13 3ixtA1 GLN 16 HB2 -0.01 0.31 -0.02 -0.04 2.15 2.38 3ixtA1 GLN 16 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3ixtA1 GLN 16 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 3ixtA1 GLN 16 HG3 -0.00 0.12 -0.07 -0.04 2.39 2.39 3ixtA1 GLN 16 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.96 3ixtA1 GLN 16 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 3ixtA1 THR 17 H -0.03 0.10 0.16 -0.55 8.28 7.96 3ixtA1 THR 17 HA -0.06 0.30 0.86 -0.75 4.39 4.74 3ixtA1 THR 17 HB -0.05 -0.05 0.08 -0.04 4.32 4.27 3ixtA1 THR 17 HG23 -0.08 0.00 -0.32 -0.04 1.22 0.79 3ixtA1 LEU 18 H -0.10 0.72 0.33 -0.55 8.37 8.77 3ixtA1 LEU 18 HA -0.11 0.14 0.80 -0.75 4.35 4.42 3ixtA1 LEU 18 HB2 -0.15 0.05 -0.04 -0.04 1.64 1.45 3ixtA1 LEU 18 HB3 -0.19 -0.04 0.16 -0.04 1.64 1.53 3ixtA1 LEU 18 HG -0.33 -0.04 -0.38 -0.04 1.64 0.85 3ixtA1 LEU 18 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.58 3ixtA1 LEU 18 HD23 -0.62 -0.00 -0.14 -0.04 0.89 0.09 3ixtA1 THR 19 H -0.13 0.23 0.13 -0.55 8.28 7.96 3ixtA1 THR 19 HA -0.18 0.27 1.08 -0.75 4.39 4.81 3ixtA1 THR 19 HB -0.08 -0.02 0.14 -0.04 4.32 4.32 3ixtA1 THR 19 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 3ixtA1 LEU 20 H -0.34 0.74 0.30 -0.55 8.37 8.51 3ixtA1 LEU 20 HA -0.12 0.33 1.00 -0.75 4.35 4.81 3ixtA1 LEU 20 HB2 -1.01 -0.06 0.08 -0.04 1.64 0.61 3ixtA1 LEU 20 HB3 -0.38 -0.04 -0.02 -0.04 1.64 1.17 3ixtA1 LEU 20 HG -0.45 -0.05 -0.22 -0.04 1.64 0.88 3ixtA1 LEU 20 HD13 -0.63 -0.01 -0.14 -0.04 0.93 0.11 3ixtA1 LEU 20 HD23 -0.15 0.03 -0.18 -0.04 0.89 0.55 3ixtA1 THR 21 H 0.13 0.56 0.41 -0.55 8.28 8.83 3ixtA1 THR 21 HA 0.20 0.26 1.10 -0.75 4.39 5.19 3ixtA1 THR 21 HB 0.07 0.01 0.09 -0.04 4.32 4.45 3ixtA1 THR 21 HG23 0.07 -0.02 -0.23 -0.04 1.22 1.00 3ixtA1 CYS 22 H 0.37 0.73 0.33 -0.55 8.50 9.37 3ixtA1 CYS 22 HA 0.13 0.24 0.92 -0.75 4.58 5.12 3ixtA1 CYS 22 HB2 -0.13 -0.00 -0.07 -0.04 2.97 2.73 3ixtA1 CYS 22 HB3 0.18 -0.10 0.19 -0.04 2.97 3.20 3ixtA1 THR 23 H 0.07 0.66 0.27 -0.55 8.28 8.72 3ixtA1 THR 23 HA -0.12 0.30 1.12 -0.75 4.39 4.93 3ixtA1 THR 23 HB -0.00 -0.01 0.17 -0.04 4.32 4.44 3ixtA1 THR 23 HG23 -0.11 0.03 -0.06 -0.04 1.22 1.04 3ixtA1 PHE 24 H -0.65 0.58 0.37 -0.55 8.34 8.09 3ixtA1 PHE 24 HA -0.02 0.19 1.07 -0.75 4.62 5.11 3ixtA1 PHE 24 HB2 -0.00 0.08 0.21 -0.04 3.15 3.40 3ixtA1 PHE 24 HB3 -0.00 -0.12 -0.07 -0.04 3.06 2.82 3ixtA1 PHE 24 HD2 -0.41 0.00 -0.21 -0.04 7.28 6.62 3ixtA1 PHE 24 HE2 -0.35 -0.07 -0.18 -0.04 7.38 6.73 3ixtA1 PHE 24 HZ -0.16 -0.19 -0.14 -0.04 7.32 6.79 3ixtA1 SER 25 H 0.21 0.51 0.41 -0.55 8.46 9.05 3ixtA1 SER 25 HA -0.01 0.13 0.63 -0.75 4.49 4.48 3ixtA1 SER 25 HB2 0.02 -0.06 0.15 -0.04 3.95 4.01 3ixtA1 SER 25 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.92 3ixtA1 GLY 26 H 0.06 0.17 0.12 -0.55 8.43 8.23 3ixtA1 GLY 26 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 3ixtA1 GLY 26 HA3 0.16 0.17 0.64 -0.51 4.01 4.47 3ixtA1 PHE 27 H 0.10 0.22 -0.43 -0.55 8.34 7.68 3ixtA1 PHE 27 HA 0.04 0.12 0.56 -0.75 4.62 4.59 3ixtA1 PHE 27 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 3ixtA1 PHE 27 HB3 -0.01 0.07 -0.24 -0.04 3.06 2.84 3ixtA1 PHE 27 HD2 -0.05 0.10 -0.24 -0.04 7.28 7.05 3ixtA1 PHE 27 HE2 -0.33 0.02 -0.19 -0.04 7.38 6.84 3ixtA1 PHE 27 HZ -0.90 0.01 -0.15 -0.04 7.32 6.24 3ixtA1 SER 28 H 0.17 0.19 0.14 -0.55 8.46 8.41 3ixtA1 SER 28 HA 0.02 0.26 0.98 -0.75 4.49 4.99 3ixtA1 SER 28 HB2 0.04 0.11 -0.00 -0.04 3.95 4.05 3ixtA1 SER 28 HB3 0.07 -0.01 0.09 -0.04 3.93 4.03 3ixtA1 LEU 29 H 0.17 0.21 0.12 -0.55 8.37 8.32 3ixtA1 LEU 29 HA 0.18 0.15 0.39 -0.75 4.35 4.32 3ixtA1 LEU 29 HB2 0.34 0.02 0.00 -0.04 1.64 1.96 3ixtA1 LEU 29 HB3 0.20 -0.01 -0.12 -0.04 1.64 1.66 3ixtA1 LEU 29 HG 0.00 0.03 -0.21 -0.04 1.64 1.42 3ixtA1 LEU 29 HD13 0.18 0.00 -0.21 -0.04 0.93 0.87 3ixtA1 LEU 29 HD23 0.15 0.01 -0.22 -0.04 0.89 0.78 3ixtA1 SER 30 H 0.12 0.02 -0.17 -0.55 8.46 7.89 3ixtA1 SER 30 HA 0.23 0.18 0.54 -0.75 4.49 4.68 3ixtA1 SER 30 HB2 0.12 0.04 0.09 -0.04 3.95 4.16 3ixtA1 SER 30 HB3 0.11 -0.04 0.07 -0.04 3.93 4.03 3ixtA1 THR 31 H 0.09 0.14 -0.57 -0.55 8.28 7.40 3ixtA1 THR 31 HA -0.04 0.04 0.53 -0.75 4.39 4.16 3ixtA1 THR 31 HB 0.03 0.15 0.10 -0.04 4.32 4.57 3ixtA1 THR 31 HG23 -0.06 0.05 -0.04 -0.04 1.22 1.12 3ixtA1 ALA 32 H -0.28 0.11 0.18 -0.55 8.40 7.86 3ixtA1 ALA 32 HA -2.55 0.01 0.43 -0.75 4.34 1.47 3ixtA1 ALA 32 HB3 -0.45 0.02 0.12 -0.04 1.41 1.06 3ixtA1 GLY 33 H -3.63 0.11 0.22 -0.55 8.43 4.58 3ixtA1 GLY 33 HA2 -0.58 -0.05 0.40 -0.51 4.01 3.27 3ixtA1 GLY 33 HA3 -0.55 0.15 0.69 -0.51 4.01 3.80 3ixtA1 MET 34 H -0.28 0.39 -0.14 -0.55 8.47 7.89 3ixtA1 MET 34 HA -0.15 0.20 0.70 -0.75 4.52 4.51 3ixtA1 MET 34 HB2 -0.02 0.13 0.05 -0.04 2.15 2.27 3ixtA1 MET 34 HB3 0.12 -0.03 0.05 -0.04 2.03 2.13 3ixtA1 MET 34 HG2 0.38 0.05 -0.07 -0.04 2.63 2.95 3ixtA1 MET 34 HG3 -0.18 -0.01 0.04 -0.04 2.56 2.38 3ixtA1 MET 34 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 3ixtA1 SER 35 H -0.32 0.47 0.44 -0.55 8.46 8.51 3ixtA1 SER 35 HA -0.32 0.17 0.92 -0.75 4.49 4.51 3ixtA1 SER 35 HB2 -2.09 -0.07 -0.22 -0.04 3.95 1.53 3ixtA1 SER 35 HB3 -1.19 -0.05 -0.19 -0.04 3.93 2.45 3ixtA1 VAL 35 H -0.26 0.49 0.30 -0.55 8.24 8.21 3ixtA1 VAL 35 HA -0.21 0.32 0.98 -0.75 4.13 4.47 3ixtA1 VAL 35 HB -0.05 -0.05 0.01 -0.04 2.12 1.99 3ixtA1 VAL 35 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.49 3ixtA1 VAL 35 HG23 -0.21 -0.01 -0.23 -0.04 0.95 0.46 3ixtA1 GLY 35 H -0.16 0.68 0.32 -0.55 8.43 8.73 3ixtA1 GLY 35 HA2 0.16 0.19 1.14 -0.51 4.01 4.99 3ixtA1 GLY 35 HA3 0.28 0.01 0.33 -0.51 4.01 4.11 3ixtA1 TRP 36 H 0.15 0.60 0.37 -0.55 7.97 8.55 3ixtA1 TRP 36 HA -0.13 0.35 1.15 -0.75 4.62 5.24 3ixtA1 TRP 36 HB2 -0.12 -0.08 0.08 -0.04 3.23 3.06 3ixtA1 TRP 36 HB3 -0.02 0.05 -0.03 -0.04 3.23 3.18 3ixtA1 TRP 36 HD1 -0.04 -0.01 -0.29 -0.04 7.22 6.84 3ixtA1 TRP 36 HE1 0.01 -0.03 -0.36 -0.04 10.20 9.78 3ixtA1 TRP 36 HE3 0.09 0.08 -0.18 -0.04 7.59 7.54 3ixtA1 TRP 36 HZ2 0.02 0.08 -0.27 -0.04 7.44 7.22 3ixtA1 TRP 36 HZ3 0.04 0.03 -0.29 -0.04 7.13 6.87 3ixtA1 TRP 36 HH2 0.01 0.01 -0.36 -0.04 7.19 6.80 3ixtA1 ILE 37 H 0.18 0.75 0.37 -0.55 8.25 9.00 3ixtA1 ILE 37 HA 0.10 0.17 0.97 -0.75 4.18 4.66 3ixtA1 ILE 37 HB 0.07 -0.02 -0.06 -0.04 1.89 1.84 3ixtA1 ILE 37 HG12 0.06 -0.03 -0.19 -0.04 1.49 1.29 3ixtA1 ILE 37 HG13 -0.18 -0.03 -1.10 -0.04 1.21 -0.14 3ixtA1 ILE 37 HG23 0.29 0.02 -0.24 -0.04 0.93 0.96 3ixtA1 ILE 37 HD13 -1.57 0.01 -0.28 -0.04 0.88 -1.00 3ixtA1 ARG 38 H 0.09 0.60 0.35 -0.55 8.46 8.95 3ixtA1 ARG 38 HA -0.04 0.31 1.20 -0.75 4.34 5.05 3ixtA1 ARG 38 HB2 -1.04 0.05 -0.11 -0.04 1.90 0.76 3ixtA1 ARG 38 HB3 -0.42 -0.10 -0.17 -0.04 1.80 1.07 3ixtA1 ARG 38 HG2 -0.05 -0.00 -0.00 -0.04 1.67 1.57 3ixtA1 ARG 38 HG3 -0.13 0.04 -0.35 -0.04 1.67 1.19 3ixtA1 ARG 38 HD2 -0.30 0.11 -0.18 -0.04 3.22 2.82 3ixtA1 ARG 38 HD3 0.01 -0.06 -0.13 -0.04 3.22 3.00 3ixtA1 GLN 39 H -0.11 0.51 0.24 -0.55 8.47 8.56 3ixtA1 GLN 39 HA 0.03 0.28 0.90 -0.75 4.36 4.82 3ixtA1 GLN 39 HB2 0.16 -0.07 -0.11 -0.04 2.15 2.09 3ixtA1 GLN 39 HB3 0.17 -0.08 0.14 -0.04 2.02 2.22 3ixtA1 GLN 39 HG2 0.05 -0.05 -0.18 -0.04 2.40 2.17 3ixtA1 GLN 39 HG3 0.05 0.33 -0.07 -0.04 2.39 2.65 3ixtA1 GLN 39 HE21 0.01 -0.13 -0.02 -0.04 6.97 6.78 3ixtA1 GLN 39 HE22 0.02 0.54 0.09 -0.04 7.69 8.30 3ixtA1 PRO 40 HA -0.01 0.25 0.66 -0.51 4.44 4.83 3ixtA1 PRO 40 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 3ixtA1 PRO 40 HB3 0.01 0.17 0.12 -0.04 2.02 2.28 3ixtA1 PRO 40 HG2 0.02 -0.03 0.01 -0.04 2.03 1.99 3ixtA1 PRO 40 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 3ixtA1 PRO 40 HD2 0.02 0.24 0.11 -0.04 3.68 4.01 3ixtA1 PRO 40 HD3 -0.01 0.09 -0.05 -0.04 3.65 3.63 3ixtA1 PRO 41 HA 0.01 -0.03 0.42 -0.51 4.44 4.34 3ixtA1 PRO 41 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3ixtA1 PRO 41 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 3ixtA1 PRO 41 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 3ixtA1 PRO 41 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 3ixtA1 PRO 41 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 3ixtA1 PRO 41 HD3 0.01 0.34 0.25 -0.04 3.65 4.21 3ixtA1 GLY 42 H 0.02 0.08 0.19 -0.55 8.43 8.18 3ixtA1 GLY 42 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 3ixtA1 GLY 42 HA3 0.02 -0.02 0.34 -0.51 4.01 3.85 3ixtA1 LYS 43 H 0.02 0.42 -0.17 -0.55 8.42 8.13 3ixtA1 LYS 43 HA 0.02 0.06 0.77 -0.75 4.32 4.43 3ixtA1 LYS 43 HB2 0.02 0.09 -0.10 -0.04 1.87 1.84 3ixtA1 LYS 43 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 3ixtA1 LYS 43 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 3ixtA1 LYS 43 HG3 0.02 0.30 -0.42 -0.04 1.46 1.32 3ixtA1 LYS 43 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3ixtA1 LYS 43 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 3ixtA1 LYS 43 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 3ixtA1 LYS 43 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 3ixtA1 ALA 44 H 0.03 0.05 0.11 -0.55 8.40 8.05 3ixtA1 ALA 44 HA 0.03 0.07 0.45 -0.75 4.34 4.13 3ixtA1 ALA 44 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 3ixtA1 LEU 45 H 0.05 0.04 0.16 -0.55 8.37 8.07 3ixtA1 LEU 45 HA 0.10 0.27 0.66 -0.75 4.35 4.62 3ixtA1 LEU 45 HB2 0.11 -0.07 0.09 -0.04 1.64 1.73 3ixtA1 LEU 45 HB3 0.18 -0.00 -0.06 -0.04 1.64 1.72 3ixtA1 LEU 45 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 3ixtA1 LEU 45 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 3ixtA1 LEU 45 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3ixtA1 GLU 46 H 0.12 0.67 0.34 -0.55 8.60 9.18 3ixtA1 GLU 46 HA 0.17 0.09 0.95 -0.75 4.29 4.74 3ixtA1 GLU 46 HB2 0.09 0.04 -0.09 -0.04 2.09 2.09 3ixtA1 GLU 46 HB3 0.07 0.03 0.12 -0.04 1.99 2.16 3ixtA1 GLU 46 HG2 0.11 0.17 -0.25 -0.04 2.34 2.33 3ixtA1 GLU 46 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 3ixtA1 TRP 47 H 0.38 0.12 0.12 -0.55 7.97 8.05 3ixtA1 TRP 47 HA 0.10 0.13 0.74 -0.75 4.62 4.83 3ixtA1 TRP 47 HB2 0.17 0.01 0.04 -0.04 3.23 3.41 3ixtA1 TRP 47 HB3 0.14 -0.02 0.06 -0.04 3.23 3.37 3ixtA1 TRP 47 HD1 0.12 0.04 -0.05 -0.04 7.22 7.28 3ixtA1 TRP 47 HE1 0.25 0.06 -0.20 -0.04 10.20 10.26 3ixtA1 TRP 47 HE3 0.13 -0.01 -0.24 -0.04 7.59 7.42 3ixtA1 TRP 47 HZ2 0.18 -0.05 -0.38 -0.04 7.44 7.15 3ixtA1 TRP 47 HZ3 0.13 0.06 -0.44 -0.04 7.13 6.84 3ixtA1 TRP 47 HH2 0.18 -0.08 -0.49 -0.04 7.19 6.75 3ixtA1 LEU 48 H -0.83 0.44 0.38 -0.55 8.37 7.80 3ixtA1 LEU 48 HA -0.34 0.15 0.93 -0.75 4.35 4.34 3ixtA1 LEU 48 HB2 -0.10 0.10 -0.05 -0.04 1.64 1.55 3ixtA1 LEU 48 HB3 -0.15 -0.03 -0.09 -0.04 1.64 1.33 3ixtA1 LEU 48 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 3ixtA1 LEU 48 HD13 0.00 0.09 -0.30 -0.04 0.93 0.67 3ixtA1 LEU 48 HD23 0.19 -0.01 -0.21 -0.04 0.89 0.82 3ixtA1 ALA 49 H -1.02 0.31 0.36 -0.55 8.40 7.50 3ixtA1 ALA 49 HA -0.68 0.19 0.67 -0.75 4.34 3.77 3ixtA1 ALA 49 HB3 -0.13 0.03 -0.03 -0.04 1.41 1.24 3ixtA1 ASP 50 H 0.16 0.49 0.39 -0.55 8.40 8.89 3ixtA1 ASP 50 HA 0.20 0.20 0.50 -0.75 4.63 4.78 3ixtA1 ASP 50 HB2 0.08 0.05 0.03 -0.04 2.71 2.83 3ixtA1 ASP 50 HB3 0.65 0.03 -0.01 -0.04 2.70 3.32 3ixtA1 ILE 51 H -0.10 0.43 0.31 -0.55 8.25 8.33 3ixtA1 ILE 51 HA 0.21 0.38 0.86 -0.75 4.18 4.87 3ixtA1 ILE 51 HB 0.08 0.06 -0.27 -0.04 1.89 1.72 3ixtA1 ILE 51 HG12 0.11 0.09 -0.10 -0.04 1.49 1.55 3ixtA1 ILE 51 HG13 0.09 0.10 -0.11 -0.04 1.21 1.25 3ixtA1 ILE 51 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 3ixtA1 ILE 51 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 3ixtA1 TRP 52 H 0.30 0.33 0.19 -0.55 7.97 8.24 3ixtA1 TRP 52 HA 0.15 0.34 1.11 -0.75 4.62 5.47 3ixtA1 TRP 52 HB2 -0.21 -0.14 0.06 -0.04 3.23 2.91 3ixtA1 TRP 52 HB3 -0.01 -0.08 0.15 -0.04 3.23 3.25 3ixtA1 TRP 52 HD1 0.07 0.31 -0.28 -0.04 7.22 7.28 3ixtA1 TRP 52 HE1 0.27 0.00 -0.29 -0.04 10.20 10.14 3ixtA1 TRP 52 HE3 0.45 -0.05 -0.21 -0.04 7.59 7.74 3ixtA1 TRP 52 HZ2 -0.17 0.02 -0.20 -0.04 7.44 7.06 3ixtA1 TRP 52 HZ3 -0.27 -0.08 -0.25 -0.04 7.13 6.48 3ixtA1 TRP 52 HH2 -1.13 0.05 -0.30 -0.04 7.19 5.77 3ixtA1 TRP 53 H 0.96 0.27 0.25 -0.55 7.97 8.91 3ixtA1 TRP 53 HA 0.10 0.14 0.42 -0.75 4.62 4.52 3ixtA1 TRP 53 HB2 0.08 0.02 0.03 -0.04 3.23 3.32 3ixtA1 TRP 53 HB3 0.10 0.20 0.18 -0.04 3.23 3.67 3ixtA1 TRP 53 HD1 0.06 0.10 -0.17 -0.04 7.22 7.16 3ixtA1 TRP 53 HE1 0.03 0.04 -0.01 -0.04 10.20 10.21 3ixtA1 TRP 53 HE3 0.32 0.35 0.15 -0.04 7.59 8.37 3ixtA1 TRP 53 HZ2 -0.02 0.08 0.03 -0.04 7.44 7.48 3ixtA1 TRP 53 HZ3 0.31 0.10 -0.02 -0.04 7.13 7.47 3ixtA1 TRP 53 HH2 -0.09 0.08 0.02 -0.04 7.19 7.16 3ixtA1 ASP 54 H -0.81 -0.00 -0.25 -0.55 8.40 6.79 3ixtA1 ASP 54 HA -0.32 0.24 0.72 -0.75 4.63 4.52 3ixtA1 ASP 54 HB2 -0.40 0.06 0.16 -0.04 2.71 2.49 3ixtA1 ASP 54 HB3 -1.02 0.01 0.05 -0.04 2.70 1.69 3ixtA1 ASP 55 H -0.04 0.45 -0.53 -0.55 8.40 7.74 3ixtA1 ASP 55 HA 0.03 0.09 0.26 -0.75 4.63 4.26 3ixtA1 ASP 55 HB2 -0.01 -0.02 -0.30 -0.04 2.71 2.34 3ixtA1 ASP 55 HB3 -0.04 0.13 0.12 -0.04 2.70 2.88 3ixtA1 LYS 56 H -0.09 -0.10 -0.45 -0.55 8.42 7.23 3ixtA1 LYS 56 HA -0.09 0.13 0.60 -0.75 4.32 4.21 3ixtA1 LYS 56 HB2 -0.21 -0.15 0.02 -0.04 1.87 1.49 3ixtA1 LYS 56 HB3 -0.19 0.06 -0.14 -0.04 1.79 1.48 3ixtA1 LYS 56 HG2 -0.17 0.06 0.02 -0.04 1.46 1.34 3ixtA1 LYS 56 HG3 -0.21 0.03 -0.05 -0.04 1.46 1.19 3ixtA1 LYS 56 HD2 -0.35 -0.05 -0.04 -0.04 1.69 1.20 3ixtA1 LYS 56 HD3 -0.28 0.01 -0.06 -0.04 1.68 1.30 3ixtA1 LYS 56 HE2 -0.13 0.04 -0.01 -0.04 2.99 2.85 3ixtA1 LYS 56 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.78 3ixtA1 LYS 57 H -0.15 0.20 0.23 -0.55 8.42 8.15 3ixtA1 LYS 57 HA 0.02 0.28 1.07 -0.75 4.32 4.93 3ixtA1 LYS 57 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 3ixtA1 LYS 57 HB3 -0.26 0.04 0.10 -0.04 1.79 1.64 3ixtA1 LYS 57 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 3ixtA1 LYS 57 HG3 0.02 0.16 -0.16 -0.04 1.46 1.43 3ixtA1 LYS 57 HD2 0.11 -0.07 0.07 -0.04 1.69 1.76 3ixtA1 LYS 57 HD3 0.14 0.03 0.11 -0.04 1.68 1.91 3ixtA1 LYS 57 HE2 0.08 0.03 0.17 -0.04 2.99 3.23 3ixtA1 LYS 57 HE3 0.07 -0.11 0.05 -0.04 2.99 2.95 3ixtA1 HIS 58 H 0.00 0.48 0.30 -0.55 8.41 8.64 3ixtA1 HIS 58 HA 0.11 0.17 0.80 -0.75 4.63 4.95 3ixtA1 HIS 58 HB2 0.54 -0.08 -0.06 -0.04 3.26 3.63 3ixtA1 HIS 58 HB3 0.47 0.05 -0.01 -0.04 3.20 3.66 3ixtA1 HIS 58 HD2 0.12 0.02 -0.01 -0.04 6.97 7.06 3ixtA1 HIS 58 HE1 -0.17 -0.05 -0.23 -0.04 7.75 7.26 3ixtA1 TYR 59 H 0.40 0.25 0.17 -0.55 8.29 8.56 3ixtA1 TYR 59 HA -0.16 0.26 1.03 -0.75 4.56 4.93 3ixtA1 TYR 59 HB2 0.06 -0.04 -0.06 -0.04 3.06 2.98 3ixtA1 TYR 59 HB3 -0.03 0.09 0.00 -0.04 2.98 3.00 3ixtA1 TYR 59 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.03 3ixtA1 TYR 59 HE2 -0.01 -0.06 -0.16 -0.04 6.85 6.59 3ixtA1 ASN 60 H -0.20 0.66 0.21 -0.55 8.53 8.66 3ixtA1 ASN 60 HA 0.37 0.12 0.65 -0.75 4.76 5.16 3ixtA1 ASN 60 HB2 -0.08 0.05 -0.01 -0.04 2.88 2.80 3ixtA1 ASN 60 HB3 -0.03 -0.02 0.26 -0.04 2.79 2.96 3ixtA1 ASN 60 HD21 0.21 -0.08 0.04 -0.04 7.03 7.16 3ixtA1 ASN 60 HD22 0.23 0.74 0.17 -0.04 7.74 8.83 3ixtA1 PRO 61 HA 0.09 0.04 0.25 -0.51 4.44 4.32 3ixtA1 PRO 61 HB2 0.10 0.02 0.01 -0.04 2.28 2.37 3ixtA1 PRO 61 HB3 0.09 0.03 0.08 -0.04 2.02 2.18 3ixtA1 PRO 61 HG2 0.14 0.02 0.10 -0.04 2.03 2.25 3ixtA1 PRO 61 HG3 0.15 0.06 0.12 -0.04 2.03 2.32 3ixtA1 PRO 61 HD2 0.23 0.06 0.22 -0.04 3.68 4.15 3ixtA1 PRO 61 HD3 0.30 0.39 0.42 -0.04 3.65 4.72 3ixtA1 SER 62 H 0.10 0.06 -0.36 -0.55 8.46 7.71 3ixtA1 SER 62 HA 0.05 0.06 0.45 -0.75 4.49 4.30 3ixtA1 SER 62 HB2 0.07 0.01 0.03 -0.04 3.95 4.02 3ixtA1 SER 62 HB3 0.06 0.04 0.01 -0.04 3.93 3.99 3ixtA1 LEU 63 H 0.04 0.34 -0.15 -0.55 8.37 8.05 3ixtA1 LEU 63 HA 0.01 0.19 0.73 -0.75 4.35 4.54 3ixtA1 LEU 63 HB2 -0.00 0.03 0.16 -0.04 1.64 1.78 3ixtA1 LEU 63 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 3ixtA1 LEU 63 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 3ixtA1 LEU 63 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 3ixtA1 LEU 63 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 3ixtA1 LYS 64 H 0.02 0.50 -0.49 -0.55 8.42 7.89 3ixtA1 LYS 64 HA -0.06 -0.16 0.99 -0.75 4.32 4.34 3ixtA1 LYS 64 HB2 0.03 -0.01 -0.15 -0.04 1.87 1.70 3ixtA1 LYS 64 HB3 0.01 0.09 0.02 -0.04 1.79 1.87 3ixtA1 LYS 64 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.37 3ixtA1 LYS 64 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.40 3ixtA1 LYS 64 HD2 -0.15 -0.10 0.14 -0.04 1.69 1.54 3ixtA1 LYS 64 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 3ixtA1 LYS 64 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 3ixtA1 LYS 64 HE3 -0.18 -0.00 0.04 -0.04 2.99 2.81 3ixtA1 ASP 65 H -0.03 0.13 0.01 -0.55 8.40 7.96 3ixtA1 ASP 65 HA -0.09 0.01 0.45 -0.75 4.63 4.25 3ixtA1 ASP 65 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 3ixtA1 ASP 65 HB3 -0.06 0.00 0.09 -0.04 2.70 2.70 3ixtA1 ARG 66 H -0.07 0.44 0.16 -0.55 8.46 8.43 3ixtA1 ARG 66 HA -0.07 0.14 0.72 -0.75 4.34 4.38 3ixtA1 ARG 66 HB2 -0.04 0.11 -0.02 -0.04 1.90 1.91 3ixtA1 ARG 66 HB3 -0.05 0.03 0.12 -0.04 1.80 1.86 3ixtA1 ARG 66 HG2 -0.03 -0.01 -0.25 -0.04 1.67 1.34 3ixtA1 ARG 66 HG3 -0.03 -0.13 -0.49 -0.04 1.67 0.97 3ixtA1 ARG 66 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.03 3ixtA1 ARG 66 HD3 -0.01 -0.03 -0.14 -0.04 3.22 3.00 3ixtA1 LEU 67 H -0.18 0.02 0.00 -0.55 8.37 7.66 3ixtA1 LEU 67 HA -0.10 0.44 1.00 -0.75 4.35 4.93 3ixtA1 LEU 67 HB2 -0.15 -0.05 0.13 -0.04 1.64 1.53 3ixtA1 LEU 67 HB3 0.10 -0.05 -0.07 -0.04 1.64 1.58 3ixtA1 LEU 67 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 3ixtA1 LEU 67 HD13 -0.06 0.07 -0.13 -0.04 0.93 0.77 3ixtA1 LEU 67 HD23 -0.00 0.04 0.06 -0.04 0.89 0.95 3ixtA1 THR 68 H -0.07 0.46 0.30 -0.55 8.28 8.42 3ixtA1 THR 68 HA -0.02 0.12 0.77 -0.75 4.39 4.50 3ixtA1 THR 68 HB -0.05 -0.06 0.12 -0.04 4.32 4.28 3ixtA1 THR 68 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.08 3ixtA1 ILE 69 H 0.33 0.20 0.13 -0.55 8.25 8.37 3ixtA1 ILE 69 HA 0.03 0.41 1.20 -0.75 4.18 5.06 3ixtA1 ILE 69 HB 0.10 -0.06 -0.06 -0.04 1.89 1.83 3ixtA1 ILE 69 HG12 0.13 0.01 -0.16 -0.04 1.49 1.43 3ixtA1 ILE 69 HG13 0.10 0.06 -0.08 -0.04 1.21 1.25 3ixtA1 ILE 69 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3ixtA1 ILE 69 HD13 0.20 -0.00 -0.31 -0.04 0.88 0.72 3ixtA1 SER 70 H 0.07 0.57 0.37 -0.55 8.46 8.92 3ixtA1 SER 70 HA 0.07 0.14 0.71 -0.75 4.49 4.66 3ixtA1 SER 70 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 3ixtA1 SER 70 HB3 0.04 0.05 -0.19 -0.04 3.93 3.79 3ixtA1 LYS 71 H 0.07 0.23 0.22 -0.55 8.42 8.38 3ixtA1 LYS 71 HA 0.11 0.25 1.10 -0.75 4.32 5.02 3ixtA1 LYS 71 HB2 0.13 -0.03 0.01 -0.04 1.87 1.94 3ixtA1 LYS 71 HB3 0.12 0.03 -0.18 -0.04 1.79 1.71 3ixtA1 LYS 71 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 3ixtA1 LYS 71 HG3 0.08 -0.10 -0.25 -0.04 1.46 1.15 3ixtA1 LYS 71 HD2 0.13 -0.06 -0.14 -0.04 1.69 1.58 3ixtA1 LYS 71 HD3 0.11 0.06 -0.11 -0.04 1.68 1.69 3ixtA1 LYS 71 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3ixtA1 LYS 71 HE3 0.09 -0.09 -0.05 -0.04 2.99 2.90 3ixtA1 ASP 72 H 0.08 0.63 0.16 -0.55 8.40 8.72 3ixtA1 ASP 72 HA 0.04 0.11 0.64 -0.75 4.63 4.66 3ixtA1 ASP 72 HB2 0.02 0.13 -0.12 -0.04 2.71 2.69 3ixtA1 ASP 72 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 3ixtA1 THR 73 H 0.05 0.26 0.05 -0.55 8.28 8.09 3ixtA1 THR 73 HA 0.05 0.03 0.37 -0.75 4.39 4.09 3ixtA1 THR 73 HB 0.05 0.07 0.05 -0.04 4.32 4.44 3ixtA1 THR 73 HG23 0.07 -0.02 0.05 -0.04 1.22 1.28 3ixtA1 SER 74 H 0.01 0.05 -0.34 -0.55 8.46 7.63 3ixtA1 SER 74 HA -0.01 0.09 0.44 -0.75 4.49 4.25 3ixtA1 SER 74 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 3ixtA1 SER 74 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 3ixtA1 LYS 75 H -0.04 0.21 -0.14 -0.55 8.42 7.89 3ixtA1 LYS 75 HA -0.08 0.20 0.69 -0.75 4.32 4.37 3ixtA1 LYS 75 HB2 -0.06 0.00 0.01 -0.04 1.87 1.78 3ixtA1 LYS 75 HB3 -0.07 0.04 0.10 -0.04 1.79 1.83 3ixtA1 LYS 75 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 3ixtA1 LYS 75 HG3 -0.03 -0.15 -0.07 -0.04 1.46 1.17 3ixtA1 LYS 75 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 3ixtA1 LYS 75 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 3ixtA1 LYS 75 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3ixtA1 LYS 75 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3ixtA1 ASN 76 H -0.14 0.15 -0.44 -0.55 8.53 7.55 3ixtA1 ASN 76 HA -0.42 -0.12 0.33 -0.75 4.76 3.80 3ixtA1 ASN 76 HB2 -0.38 0.07 -0.27 -0.04 2.88 2.26 3ixtA1 ASN 76 HB3 -1.05 0.04 0.40 -0.04 2.79 2.14 3ixtA1 ASN 76 HD21 -0.14 -0.08 0.04 -0.04 7.03 6.81 3ixtA1 ASN 76 HD22 -0.26 0.12 0.11 -0.04 7.74 7.67 3ixtA1 GLN 77 H -0.11 0.24 -0.06 -0.55 8.47 8.00 3ixtA1 GLN 77 HA -0.04 0.39 0.97 -0.75 4.36 4.92 3ixtA1 GLN 77 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.06 3ixtA1 GLN 77 HB3 -0.10 0.12 -0.19 -0.04 2.02 1.81 3ixtA1 GLN 77 HG2 -0.06 -0.10 -0.19 -0.04 2.40 2.01 3ixtA1 GLN 77 HG3 0.01 -0.07 -0.22 -0.04 2.39 2.07 3ixtA1 GLN 77 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 3ixtA1 GLN 77 HE22 0.00 -0.06 -0.13 -0.04 7.69 7.46 3ixtA1 VAL 78 H 0.23 0.49 0.33 -0.55 8.24 8.74 3ixtA1 VAL 78 HA 0.18 0.17 1.05 -0.75 4.13 4.77 3ixtA1 VAL 78 HB 0.33 -0.04 0.04 -0.04 2.12 2.40 3ixtA1 VAL 78 HG13 0.37 0.05 -0.19 -0.04 0.97 1.17 3ixtA1 VAL 78 HG23 0.23 -0.02 -0.20 -0.04 0.95 0.91 3ixtA1 VAL 79 H 0.13 0.61 0.31 -0.55 8.24 8.74 3ixtA1 VAL 79 HA 0.07 0.36 1.21 -0.75 4.13 5.02 3ixtA1 VAL 79 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 3ixtA1 VAL 79 HG13 -0.07 0.05 -0.21 -0.04 0.97 0.70 3ixtA1 VAL 79 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 3ixtA1 LEU 80 H -0.45 0.50 0.26 -0.55 8.37 8.14 3ixtA1 LEU 80 HA -0.26 0.30 1.09 -0.75 4.35 4.73 3ixtA1 LEU 80 HB2 -1.27 -0.05 -0.11 -0.04 1.64 0.16 3ixtA1 LEU 80 HB3 -1.44 -0.05 0.04 -0.04 1.64 0.15 3ixtA1 LEU 80 HG -0.39 0.09 -0.37 -0.04 1.64 0.92 3ixtA1 LEU 80 HD13 -0.16 0.01 -0.14 -0.04 0.93 0.60 3ixtA1 LEU 80 HD23 -0.47 -0.01 -0.16 -0.04 0.89 0.20 3ixtA1 LYS 81 H -0.15 0.58 0.36 -0.55 8.42 8.65 3ixtA1 LYS 81 HA -0.19 0.44 1.19 -0.75 4.32 5.01 3ixtA1 LYS 81 HB2 -0.09 -0.05 0.15 -0.04 1.87 1.84 3ixtA1 LYS 81 HB3 -0.10 0.00 -0.04 -0.04 1.79 1.61 3ixtA1 LYS 81 HG2 -0.10 0.03 -0.06 -0.04 1.46 1.30 3ixtA1 LYS 81 HG3 -0.10 -0.05 -0.25 -0.04 1.46 1.01 3ixtA1 LYS 81 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 3ixtA1 LYS 81 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 3ixtA1 LYS 81 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.77 3ixtA1 LYS 81 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 3ixtA1 VAL 82 H -0.16 0.57 0.30 -0.55 8.24 8.40 3ixtA1 VAL 82 HA -0.10 0.42 1.06 -0.75 4.13 4.76 3ixtA1 VAL 82 HB -0.13 -0.10 0.12 -0.04 2.12 1.97 3ixtA1 VAL 82 HG13 -0.04 0.05 -0.11 -0.04 0.97 0.82 3ixtA1 VAL 82 HG23 -0.17 -0.00 -0.23 -0.04 0.95 0.51 3ixtA1 THR 82 H -0.07 0.50 0.23 -0.55 8.28 8.39 3ixtA1 THR 82 HA -0.05 0.05 0.62 -0.75 4.39 4.25 3ixtA1 THR 82 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 3ixtA1 THR 82 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 3ixtA1 ASN 82 H -0.03 0.17 -0.02 -0.55 8.53 8.10 3ixtA1 ASN 82 HA -0.02 0.08 0.34 -0.75 4.76 4.41 3ixtA1 ASN 82 HB2 -0.02 -0.04 -0.05 -0.04 2.88 2.73 3ixtA1 ASN 82 HB3 -0.02 0.10 -0.10 -0.04 2.79 2.73 3ixtA1 ASN 82 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 3ixtA1 ASN 82 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3ixtA1 MET 82 H -0.02 0.49 -0.22 -0.55 8.47 8.17 3ixtA1 MET 82 HA -0.00 0.10 0.30 -0.75 4.52 4.16 3ixtA1 MET 82 HB2 -0.01 0.05 -0.09 -0.04 2.15 2.06 3ixtA1 MET 82 HB3 0.00 -0.03 -0.17 -0.04 2.03 1.79 3ixtA1 MET 82 HG2 -0.04 0.14 -0.12 -0.04 2.63 2.57 3ixtA1 MET 82 HG3 -0.05 -0.06 -0.23 -0.04 2.56 2.18 3ixtA1 MET 82 HE3 -0.02 0.00 -0.21 -0.04 2.10 1.83 3ixtA1 ASP 83 H 0.02 0.21 0.19 -0.55 8.40 8.27 3ixtA1 ASP 83 HA 0.02 0.19 0.88 -0.75 4.63 4.96 3ixtA1 ASP 83 HB2 0.02 0.16 -0.06 -0.04 2.71 2.79 3ixtA1 ASP 83 HB3 0.03 -0.04 0.07 -0.04 2.70 2.71 3ixtA1 PRO 84 HA 0.05 0.18 0.57 -0.51 4.44 4.74 3ixtA1 PRO 84 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 3ixtA1 PRO 84 HB3 0.05 0.10 0.19 -0.04 2.02 2.31 3ixtA1 PRO 84 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 3ixtA1 PRO 84 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 3ixtA1 PRO 84 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 3ixtA1 PRO 84 HD3 0.03 0.15 0.17 -0.04 3.65 3.95 3ixtA1 ALA 85 H 0.04 0.06 -0.34 -0.55 8.40 7.60 3ixtA1 ALA 85 HA 0.04 0.15 0.53 -0.75 4.34 4.30 3ixtA1 ALA 85 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 3ixtA1 ASP 86 H 0.05 0.61 -0.30 -0.55 8.40 8.21 3ixtA1 ASP 86 HA 0.08 0.10 0.56 -0.75 4.63 4.61 3ixtA1 ASP 86 HB2 0.06 0.11 0.11 -0.04 2.71 2.95 3ixtA1 ASP 86 HB3 0.11 -0.01 0.02 -0.04 2.70 2.78 3ixtA1 THR 87 H 0.06 0.25 -0.36 -0.55 8.28 7.69 3ixtA1 THR 87 HA 0.10 0.14 0.53 -0.75 4.39 4.41 3ixtA1 THR 87 HB 0.06 0.14 0.28 -0.04 4.32 4.75 3ixtA1 THR 87 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 3ixtA1 ALA 88 H 0.13 0.56 0.44 -0.55 8.40 8.99 3ixtA1 ALA 88 HA -0.02 0.04 0.50 -0.75 4.34 4.11 3ixtA1 ALA 88 HB3 -0.20 0.03 -0.38 -0.04 1.41 0.81 3ixtA1 THR 89 H -0.10 0.55 0.23 -0.55 8.28 8.42 3ixtA1 THR 89 HA -0.02 0.20 0.96 -0.75 4.39 4.77 3ixtA1 THR 89 HB -0.06 0.03 0.17 -0.04 4.32 4.42 3ixtA1 THR 89 HG23 -0.51 -0.01 -0.26 -0.04 1.22 0.40 3ixtA1 TYR 90 H 0.12 0.78 0.35 -0.55 8.29 8.99 3ixtA1 TYR 90 HA 0.08 0.20 1.03 -0.75 4.56 5.12 3ixtA1 TYR 90 HB2 0.10 0.02 0.08 -0.04 3.06 3.22 3ixtA1 TYR 90 HB3 0.31 -0.04 -0.08 -0.04 2.98 3.13 3ixtA1 TYR 90 HD2 0.04 0.03 -0.15 -0.04 7.15 7.03 3ixtA1 TYR 90 HE2 -0.02 0.04 -0.10 -0.04 6.85 6.73 3ixtA1 TYR 91 H 0.34 1.09 0.50 -0.55 8.29 9.67 3ixtA1 TYR 91 HA 0.09 0.03 0.99 -0.75 4.56 4.91 3ixtA1 TYR 91 HB2 0.17 -0.01 0.04 -0.04 3.06 3.22 3ixtA1 TYR 91 HB3 0.22 0.05 0.01 -0.04 2.98 3.22 3ixtA1 TYR 91 HD2 0.19 0.08 -0.24 -0.04 7.15 7.15 3ixtA1 TYR 91 HE2 0.05 0.08 -0.18 -0.04 6.85 6.76 3ixtA1 CYS 92 H -0.19 0.05 0.22 -0.55 8.50 8.04 3ixtA1 CYS 92 HA -0.92 0.40 1.00 -0.75 4.58 4.30 3ixtA1 CYS 92 HB2 -0.98 0.03 0.05 -0.04 2.97 2.03 3ixtA1 CYS 92 HB3 -1.97 0.01 -0.05 -0.04 2.97 0.91 3ixtA1 ALA 93 H -0.58 0.40 0.29 -0.55 8.40 7.97 3ixtA1 ALA 93 HA -0.38 0.16 0.81 -0.75 4.34 4.18 3ixtA1 ALA 93 HB3 -1.31 0.01 -0.13 -0.04 1.41 -0.06 3ixtA1 ARG 94 H -0.22 0.46 0.28 -0.55 8.46 8.43 3ixtA1 ARG 94 HA -0.30 0.24 0.79 -0.75 4.34 4.31 3ixtA1 ARG 94 HB2 -0.41 0.01 0.08 -0.04 1.90 1.54 3ixtA1 ARG 94 HB3 -0.33 -0.11 0.11 -0.04 1.80 1.43 3ixtA1 ARG 94 HG2 -0.77 0.10 0.21 -0.04 1.67 1.17 3ixtA1 ARG 94 HG3 -1.78 -0.03 -0.01 -0.04 1.67 -0.19 3ixtA1 ARG 94 HD2 -0.40 0.01 -0.30 -0.04 3.22 2.49 3ixtA1 ARG 94 HD3 -0.54 0.01 -0.07 -0.04 3.22 2.59 3ixtA1 ASP 95 H -0.40 0.52 0.43 -0.55 8.40 8.41 3ixtA1 ASP 95 HA -0.41 0.25 0.80 -0.75 4.63 4.51 3ixtA1 ASP 95 HB2 -0.48 0.03 -0.40 -0.04 2.71 1.82 3ixtA1 ASP 95 HB3 -0.69 -0.11 -0.18 -0.04 2.70 1.68 3ixtA1 MET 96 H -0.44 0.47 0.31 -0.55 8.47 8.27 3ixtA1 MET 96 HA -0.23 0.53 0.95 -0.75 4.52 5.01 3ixtA1 MET 96 HB2 -0.12 -0.02 0.09 -0.04 2.15 2.06 3ixtA1 MET 96 HB3 0.02 -0.12 0.16 -0.04 2.03 2.05 3ixtA1 MET 96 HG2 -0.17 0.10 -0.05 -0.04 2.63 2.47 3ixtA1 MET 96 HG3 -0.23 -0.06 -0.34 -0.04 2.56 1.88 3ixtA1 MET 96 HE3 -0.16 0.00 -0.06 -0.04 2.10 1.85 3ixtA1 ILE 97 H -0.15 0.38 0.26 -0.55 8.25 8.19 3ixtA1 ILE 97 HA -0.70 0.13 0.47 -0.75 4.18 3.33 3ixtA1 ILE 97 HB -0.10 0.01 0.05 -0.04 1.89 1.81 3ixtA1 ILE 97 HG12 -0.19 0.03 -0.29 -0.04 1.49 1.00 3ixtA1 ILE 97 HG13 0.16 0.02 0.06 -0.04 1.21 1.41 3ixtA1 ILE 97 HG23 -0.24 0.05 0.14 -0.04 0.93 0.84 3ixtA1 ILE 97 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 3ixtA1 PHE 98 H -0.30 0.06 -0.16 -0.55 8.34 7.40 3ixtA1 PHE 98 HA 0.02 0.10 0.53 -0.75 4.62 4.53 3ixtA1 PHE 98 HB2 -0.09 0.01 -0.03 -0.04 3.15 2.99 3ixtA1 PHE 98 HB3 -0.03 0.03 0.05 -0.04 3.06 3.07 3ixtA1 PHE 98 HD2 -0.07 0.02 0.03 -0.04 7.28 7.22 3ixtA1 PHE 98 HE2 -0.09 0.04 0.01 -0.04 7.38 7.30 3ixtA1 PHE 98 HZ -0.10 0.02 -0.01 -0.04 7.32 7.18 3ixtA1 ASN 99 H -0.12 0.21 -0.69 -0.55 8.53 7.39 3ixtA1 ASN 99 HA 0.02 0.09 0.59 -0.75 4.76 4.71 3ixtA1 ASN 99 HB2 -1.27 0.00 -0.04 -0.04 2.88 1.54 3ixtA1 ASN 99 HB3 -0.03 0.12 -0.18 -0.04 2.79 2.65 3ixtA1 ASN 99 HD21 -0.26 -0.02 -0.00 -0.04 7.03 6.71 3ixtA1 ASN 99 HD22 -1.35 0.04 -0.04 -0.04 7.74 6.34 3ixtA1 PHE 100 H 0.25 0.16 0.03 -0.55 8.34 8.22 3ixtA1 PHE 100 HA -0.15 0.42 0.81 -0.75 4.62 4.95 3ixtA1 PHE 100 HB2 0.02 -0.02 0.08 -0.04 3.15 3.18 3ixtA1 PHE 100 HB3 -0.85 0.03 -0.09 -0.04 3.06 2.12 3ixtA1 PHE 100 HD2 -0.19 0.11 -0.26 -0.04 7.28 6.90 3ixtA1 PHE 100 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 3ixtA1 PHE 100 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.26 3ixtA1 TYR 100 H -0.66 0.73 0.14 -0.55 8.29 7.95 3ixtA1 TYR 100 HA -0.28 0.11 0.47 -0.75 4.56 4.10 3ixtA1 TYR 100 HB2 0.03 -0.00 -0.02 -0.04 3.06 3.02 3ixtA1 TYR 100 HB3 -0.01 0.07 -0.08 -0.04 2.98 2.91 3ixtA1 TYR 100 HD2 0.01 0.01 -0.47 -0.04 7.15 6.67 3ixtA1 TYR 100 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 3ixtA1 PHE 100 H 0.25 0.16 0.03 -0.55 8.34 8.22 3ixtA1 PHE 100 HA -0.15 0.42 0.81 -0.75 4.62 4.95 3ixtA1 PHE 100 HB2 0.02 -0.02 0.08 -0.04 3.15 3.18 3ixtA1 PHE 100 HB3 -0.85 0.03 -0.09 -0.04 3.06 2.12 3ixtA1 PHE 100 HD2 -0.19 0.11 -0.26 -0.04 7.28 6.90 3ixtA1 PHE 100 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 3ixtA1 PHE 100 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.26 3ixtA1 ASP 101 H 0.05 0.26 0.17 -0.55 8.40 8.34 3ixtA1 ASP 101 HA 0.28 0.11 0.44 -0.75 4.63 4.70 3ixtA1 ASP 101 HB2 0.12 0.00 0.02 -0.04 2.71 2.82 3ixtA1 ASP 101 HB3 0.28 -0.01 -0.00 -0.04 2.70 2.93 3ixtA1 VAL 102 H 0.02 0.12 0.03 -0.55 8.24 7.86 3ixtA1 VAL 102 HA 0.22 0.25 0.96 -0.75 4.13 4.81 3ixtA1 VAL 102 HB -0.05 -0.14 0.03 -0.04 2.12 1.92 3ixtA1 VAL 102 HG13 0.08 0.06 -0.14 -0.04 0.97 0.92 3ixtA1 VAL 102 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3ixtA1 TRP 103 H 0.36 0.25 0.16 -0.55 7.97 8.19 3ixtA1 TRP 103 HA -0.06 0.17 1.09 -0.75 4.62 5.07 3ixtA1 TRP 103 HB2 -0.05 -0.01 0.05 -0.04 3.23 3.19 3ixtA1 TRP 103 HB3 -0.07 0.13 0.08 -0.04 3.23 3.33 3ixtA1 TRP 103 HD1 0.00 -0.09 -0.50 -0.04 7.22 6.59 3ixtA1 TRP 103 HE1 0.10 0.37 -0.06 -0.04 10.20 10.57 3ixtA1 TRP 103 HE3 -0.37 0.05 -0.09 -0.04 7.59 7.14 3ixtA1 TRP 103 HZ2 0.09 -0.04 -0.06 -0.04 7.44 7.38 3ixtA1 TRP 103 HZ3 -0.35 -0.00 -0.15 -0.04 7.13 6.58 3ixtA1 TRP 103 HH2 -0.09 -0.04 -0.12 -0.04 7.19 6.89 3ixtA1 GLY 104 H 0.10 0.55 0.33 -0.55 8.43 8.86 3ixtA1 GLY 104 HA2 0.11 0.28 0.84 -0.51 4.01 4.73 3ixtA1 GLY 104 HA3 0.08 -0.17 0.37 -0.51 4.01 3.79 3ixtA1 GLN 105 H 0.11 0.19 0.30 -0.55 8.47 8.51 3ixtA1 GLN 105 HA 0.17 0.14 0.59 -0.75 4.36 4.51 3ixtA1 GLN 105 HB2 0.07 -0.00 0.20 -0.04 2.15 2.37 3ixtA1 GLN 105 HB3 0.07 0.03 0.16 -0.04 2.02 2.24 3ixtA1 GLN 105 HG2 0.07 0.02 0.06 -0.04 2.40 2.51 3ixtA1 GLN 105 HG3 0.08 -0.01 0.10 -0.04 2.39 2.52 3ixtA1 GLN 105 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 3ixtA1 GLN 105 HE22 0.04 0.01 0.04 -0.04 7.69 7.73 3ixtA1 GLY 106 H 0.11 -0.18 -0.12 -0.55 8.43 7.69 3ixtA1 GLY 106 HA2 -0.15 0.20 0.42 -0.51 4.01 3.97 3ixtA1 GLY 106 HA3 -0.42 0.14 0.45 -0.51 4.01 3.67 3ixtA1 THR 107 H -0.04 0.50 0.31 -0.55 8.28 8.50 3ixtA1 THR 107 HA -0.01 0.17 0.76 -0.75 4.39 4.56 3ixtA1 THR 107 HB 0.05 0.01 -0.23 -0.04 4.32 4.11 3ixtA1 THR 107 HG23 0.10 0.00 -0.21 -0.04 1.22 1.08 3ixtA1 THR 108 H -0.01 0.17 0.14 -0.55 8.28 8.03 3ixtA1 THR 108 HA 0.03 0.15 0.84 -0.75 4.39 4.66 3ixtA1 THR 108 HB -0.03 0.04 0.03 -0.04 4.32 4.32 3ixtA1 THR 108 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.90 3ixtA1 VAL 109 H 0.12 0.75 0.40 -0.55 8.24 8.95 3ixtA1 VAL 109 HA 0.01 0.31 1.04 -0.75 4.13 4.74 3ixtA1 VAL 109 HB 0.21 -0.00 0.11 -0.04 2.12 2.39 3ixtA1 VAL 109 HG13 -0.03 -0.03 -0.37 -0.04 0.97 0.50 3ixtA1 VAL 109 HG23 -0.09 0.06 -0.25 -0.04 0.95 0.63 3ixtA1 THR 110 H 0.00 0.80 0.29 -0.55 8.28 8.82 3ixtA1 THR 110 HA 0.04 0.09 1.00 -0.75 4.39 4.77 3ixtA1 THR 110 HB -0.06 0.08 0.17 -0.04 4.32 4.47 3ixtA1 THR 110 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 3ixtA1 VAL 111 H 0.07 0.18 0.13 -0.55 8.24 8.06 3ixtA1 VAL 111 HA 0.05 0.48 0.97 -0.75 4.13 4.88 3ixtA1 VAL 111 HB 0.05 -0.07 -0.07 -0.04 2.12 1.99 3ixtA1 VAL 111 HG13 0.04 -0.03 -0.58 -0.04 0.97 0.35 3ixtA1 VAL 111 HG23 0.03 0.01 -0.36 -0.04 0.95 0.60 3ixtA1 SER 112 H 0.09 0.53 0.12 -0.55 8.46 8.66 3ixtA1 SER 112 HA 0.09 0.05 0.73 -0.75 4.49 4.61 3ixtA1 SER 112 HB2 0.26 0.09 -0.28 -0.04 3.95 3.98 3ixtA1 SER 112 HB3 0.34 0.09 -0.16 -0.04 3.93 4.16 3ixtA1 SER 113 H 0.03 0.12 0.18 -0.55 8.46 8.24 3ixtA1 SER 113 HA 0.03 0.14 0.72 -0.75 4.49 4.63 3ixtA1 SER 113 HB2 0.00 0.02 0.13 -0.04 3.95 4.05 3ixtA1 SER 113 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 3ixtA1 ALA 114 H -0.01 -0.07 -0.11 -0.55 8.40 7.66 3ixtA1 ALA 114 HA -0.10 0.03 0.44 -0.75 4.34 3.97 3ixtA1 ALA 114 HB3 -0.44 0.01 0.01 -0.04 1.41 0.95 3ixtA1 SER 115 H -0.06 0.07 0.11 -0.55 8.46 8.04 3ixtA1 SER 115 HA 0.09 0.18 0.73 -0.75 4.49 4.73 3ixtA1 SER 115 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 3ixtA1 SER 115 HB3 0.02 -0.00 0.04 -0.04 3.93 3.94 3ixtA1 THR 116 H 0.10 0.06 0.11 -0.55 8.28 8.01 3ixtA1 THR 116 HA 0.26 0.21 0.37 -0.75 4.39 4.48 3ixtA1 THR 116 HB 0.05 -0.08 0.11 -0.04 4.32 4.35 3ixtA1 THR 116 HG23 0.02 0.07 -0.15 -0.04 1.22 1.12 3ixtA1 LYS 117 H 0.18 0.60 0.32 -0.55 8.42 8.97 3ixtA1 LYS 117 HA 0.02 0.05 0.59 -0.75 4.32 4.23 3ixtA1 LYS 117 HB2 0.05 0.03 -0.05 -0.04 1.87 1.86 3ixtA1 LYS 117 HB3 0.13 -0.10 -0.02 -0.04 1.79 1.76 3ixtA1 LYS 117 HG2 0.08 0.35 -0.22 -0.04 1.46 1.63 3ixtA1 LYS 117 HG3 0.03 -0.09 0.07 -0.04 1.46 1.43 3ixtA1 LYS 117 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.55 3ixtA1 LYS 117 HD3 0.05 -0.11 -0.16 -0.04 1.68 1.41 3ixtA1 LYS 117 HE2 0.04 -0.17 -0.03 -0.04 2.99 2.79 3ixtA1 LYS 117 HE3 0.07 0.44 0.05 -0.04 2.99 3.51 3ixtA1 GLY 118 H -0.03 0.08 0.12 -0.55 8.43 8.05 3ixtA1 GLY 118 HA2 -0.26 0.05 0.54 -0.51 4.01 3.83 3ixtA1 GLY 118 HA3 -0.09 0.01 0.32 -0.51 4.01 3.75 3ixtA1 PRO 119 HA 0.16 0.39 0.32 -0.51 4.44 4.80 3ixtA1 PRO 119 HB2 -0.02 -0.06 -0.28 -0.04 2.28 1.87 3ixtA1 PRO 119 HB3 0.12 -0.00 -0.25 -0.04 2.02 1.85 3ixtA1 PRO 119 HG2 0.00 -0.03 -0.12 -0.04 2.03 1.84 3ixtA1 PRO 119 HG3 0.22 0.06 -0.10 -0.04 2.03 2.17 3ixtA1 PRO 119 HD2 -0.03 0.04 0.10 -0.04 3.68 3.74 3ixtA1 PRO 119 HD3 -0.14 0.12 0.21 -0.04 3.65 3.80 3ixtA1 SER 120 H -0.01 0.74 0.31 -0.55 8.46 8.96 3ixtA1 SER 120 HA -0.20 0.13 0.82 -0.75 4.49 4.48 3ixtA1 SER 120 HB2 -0.25 -0.05 0.13 -0.04 3.95 3.74 3ixtA1 SER 120 HB3 -0.58 -0.03 0.03 -0.04 3.93 3.30 3ixtA1 VAL 121 H -0.33 0.19 0.05 -0.55 8.24 7.60 3ixtA1 VAL 121 HA -0.22 0.32 1.03 -0.75 4.13 4.51 3ixtA1 VAL 121 HB -0.14 -0.02 0.07 -0.04 2.12 1.99 3ixtA1 VAL 121 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.57 3ixtA1 VAL 121 HG23 -0.12 0.00 -0.25 -0.04 0.95 0.54 3ixtA1 PHE 122 H -0.07 0.68 0.31 -0.55 8.34 8.71 3ixtA1 PHE 122 HA 0.03 0.22 0.95 -0.75 4.62 5.06 3ixtA1 PHE 122 HB2 0.04 -0.06 0.09 -0.04 3.15 3.18 3ixtA1 PHE 122 HB3 0.03 0.08 0.09 -0.04 3.06 3.23 3ixtA1 PHE 122 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 3ixtA1 PHE 122 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 3ixtA1 PHE 122 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 3ixtA1 PRO 123 HA 0.14 0.12 0.70 -0.51 4.44 4.88 3ixtA1 PRO 123 HB2 0.10 -0.01 0.03 -0.04 2.28 2.36 3ixtA1 PRO 123 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 3ixtA1 PRO 123 HG2 0.10 0.05 0.13 -0.04 2.03 2.27 3ixtA1 PRO 123 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 3ixtA1 PRO 123 HD2 0.17 0.09 0.27 -0.04 3.68 4.17 3ixtA1 PRO 123 HD3 0.24 0.17 0.31 -0.04 3.65 4.34 3ixtA1 LEU 124 H 0.16 0.97 0.39 -0.55 8.37 9.34 3ixtA1 LEU 124 HA 0.08 0.13 0.83 -0.75 4.35 4.63 3ixtA1 LEU 124 HB2 0.13 -0.12 0.06 -0.04 1.64 1.67 3ixtA1 LEU 124 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 3ixtA1 LEU 124 HG 0.14 -0.05 -0.38 -0.04 1.64 1.31 3ixtA1 LEU 124 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.73 3ixtA1 LEU 124 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 3ixtA1 ALA 125 H 0.06 0.17 -0.01 -0.55 8.40 8.07 3ixtA1 ALA 125 HA 0.06 0.07 0.38 -0.75 4.34 4.09 3ixtA1 ALA 125 HB3 0.04 0.00 0.06 -0.04 1.41 1.48 3ixtA1 PRO 126 HA -0.01 0.29 0.38 -0.51 4.44 4.59 3ixtA1 PRO 126 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 3ixtA1 PRO 126 HB3 -0.05 0.10 -0.04 -0.04 2.02 1.98 3ixtA1 PRO 126 HG2 -0.02 0.00 -0.06 -0.04 2.03 1.91 3ixtA1 PRO 126 HG3 -0.06 0.07 -0.07 -0.04 2.03 1.92 3ixtA1 PRO 126 HD2 0.03 0.01 -0.20 -0.04 3.68 3.48 3ixtA1 PRO 126 HD3 0.03 0.12 0.07 -0.04 3.65 3.84 3ixtA1 THR 135 HA -0.02 -0.13 0.28 -0.75 4.39 3.76 3ixtA1 THR 135 HB -0.01 -0.01 0.03 -0.04 4.32 4.28 3ixtA1 THR 135 HG23 -0.03 -0.00 -0.28 -0.04 1.22 0.87 3ixtA1 ALA 136 H -0.05 0.60 0.21 -0.55 8.40 8.61 3ixtA1 ALA 136 HA -0.03 0.16 1.28 -0.75 4.34 5.00 3ixtA1 ALA 136 HB3 -0.04 0.01 -1.26 -0.04 1.41 0.07 3ixtA1 ALA 137 H -0.04 0.15 0.25 -0.55 8.40 8.22 3ixtA1 ALA 137 HA -0.11 0.29 1.04 -0.75 4.34 4.81 3ixtA1 ALA 137 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.34 3ixtA1 LEU 138 H -0.15 0.53 0.35 -0.55 8.37 8.56 3ixtA1 LEU 138 HA -0.01 0.16 0.43 -0.75 4.35 4.19 3ixtA1 LEU 138 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 3ixtA1 LEU 138 HB3 -0.09 0.03 -0.14 -0.04 1.64 1.40 3ixtA1 LEU 138 HG -0.36 0.08 -0.05 -0.04 1.64 1.27 3ixtA1 LEU 138 HD13 -0.23 -0.02 -0.29 -0.04 0.93 0.35 3ixtA1 LEU 138 HD23 -0.43 -0.01 -0.20 -0.04 0.89 0.21 3ixtA1 GLY 139 H 0.14 0.62 0.35 -0.55 8.43 8.99 3ixtA1 GLY 139 HA2 0.60 0.02 0.49 -0.51 4.01 4.61 3ixtA1 GLY 139 HA3 0.28 0.15 0.62 -0.51 4.01 4.55 3ixtA1 CYS 140 H 0.39 0.59 0.39 -0.55 8.50 9.33 3ixtA1 CYS 140 HA 0.16 0.20 1.12 -0.75 4.58 5.31 3ixtA1 CYS 140 HB2 -0.04 -0.05 0.06 -0.04 2.97 2.90 3ixtA1 CYS 140 HB3 -0.01 0.05 -0.10 -0.04 2.97 2.87 3ixtA1 LEU 141 H 0.14 0.83 0.26 -0.55 8.37 9.06 3ixtA1 LEU 141 HA 0.13 0.15 0.98 -0.75 4.35 4.86 3ixtA1 LEU 141 HB2 0.15 -0.01 -0.05 -0.04 1.64 1.70 3ixtA1 LEU 141 HB3 0.26 -0.03 0.14 -0.04 1.64 1.97 3ixtA1 LEU 141 HG 0.24 -0.02 -0.23 -0.04 1.64 1.58 3ixtA1 LEU 141 HD13 0.12 0.04 -0.13 -0.04 0.93 0.91 3ixtA1 LEU 141 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.94 3ixtA1 VAL 142 H 0.11 0.65 0.32 -0.55 8.24 8.76 3ixtA1 VAL 142 HA -0.01 0.24 0.87 -0.75 4.13 4.47 3ixtA1 VAL 142 HB 0.08 -0.00 0.14 -0.04 2.12 2.30 3ixtA1 VAL 142 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 3ixtA1 VAL 142 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 3ixtA1 LYS 143 H 0.02 0.82 0.37 -0.55 8.42 9.07 3ixtA1 LYS 143 HA 0.18 0.07 0.94 -0.75 4.32 4.76 3ixtA1 LYS 143 HB2 0.20 -0.03 -0.13 -0.04 1.87 1.87 3ixtA1 LYS 143 HB3 0.20 0.03 0.07 -0.04 1.79 2.05 3ixtA1 LYS 143 HG2 0.14 0.05 -0.15 -0.04 1.46 1.46 3ixtA1 LYS 143 HG3 0.12 -0.06 0.04 -0.04 1.46 1.52 3ixtA1 LYS 143 HD2 0.16 -0.01 -0.06 -0.04 1.69 1.74 3ixtA1 LYS 143 HD3 0.26 0.02 -0.05 -0.04 1.68 1.86 3ixtA1 LYS 143 HE2 0.09 0.01 -0.05 -0.04 2.99 3.01 3ixtA1 LYS 143 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 3ixtA1 ASP 144 H 0.11 0.18 0.22 -0.55 8.40 8.35 3ixtA1 ASP 144 HA 0.04 -0.03 0.32 -0.75 4.63 4.21 3ixtA1 ASP 144 HB2 0.10 0.12 -0.13 -0.04 2.71 2.75 3ixtA1 ASP 144 HB3 0.07 0.03 0.09 -0.04 2.70 2.84 3ixtA1 TYR 145 H -0.10 0.45 0.17 -0.55 8.29 8.25 3ixtA1 TYR 145 HA 0.16 0.33 0.58 -0.75 4.56 4.88 3ixtA1 TYR 145 HB2 0.42 0.12 -0.03 -0.04 3.06 3.53 3ixtA1 TYR 145 HB3 0.18 -0.05 -0.38 -0.04 2.98 2.69 3ixtA1 TYR 145 HD2 0.14 0.11 -0.45 -0.04 7.15 6.91 3ixtA1 TYR 145 HE2 -0.02 -0.03 -0.28 -0.04 6.85 6.48 3ixtA1 PHE 146 H 0.47 0.62 0.24 -0.55 8.34 9.12 3ixtA1 PHE 146 HA 0.29 -0.04 0.53 -0.75 4.62 4.64 3ixtA1 PHE 146 HB2 -0.00 -0.00 -0.21 -0.04 3.15 2.89 3ixtA1 PHE 146 HB3 0.07 0.07 -0.01 -0.04 3.06 3.15 3ixtA1 PHE 146 HD2 -0.08 0.06 -0.19 -0.04 7.28 7.03 3ixtA1 PHE 146 HE2 0.00 0.03 -0.14 -0.04 7.38 7.23 3ixtA1 PHE 146 HZ 0.05 -0.05 -0.09 -0.04 7.32 7.19 3ixtA1 PRO 147 HA -0.64 0.04 0.30 -0.51 4.44 3.63 3ixtA1 PRO 147 HB2 -0.31 0.14 0.13 -0.04 2.28 2.20 3ixtA1 PRO 147 HB3 -1.22 -0.02 0.06 -0.04 2.02 0.80 3ixtA1 PRO 147 HG2 -0.13 0.16 -0.08 -0.04 2.03 1.93 3ixtA1 PRO 147 HG3 -0.28 0.00 -0.11 -0.04 2.03 1.60 3ixtA1 PRO 147 HD2 0.09 0.09 0.06 -0.04 3.68 3.88 3ixtA1 PRO 147 HD3 0.09 0.11 0.27 -0.04 3.65 4.09 3ixtA1 GLU 148 H -0.19 0.07 0.07 -0.55 8.60 8.00 3ixtA1 GLU 148 HA -0.04 0.03 0.58 -0.75 4.29 4.11 3ixtA1 GLU 148 HB2 -0.20 0.02 0.04 -0.04 2.09 1.91 3ixtA1 GLU 148 HB3 -0.16 0.02 0.04 -0.04 1.99 1.85 3ixtA1 GLU 148 HG2 -1.00 -0.04 -0.03 -0.04 2.34 1.23 3ixtA1 GLU 148 HG3 -0.51 0.03 -0.00 -0.04 2.34 1.83 3ixtA1 PRO 149 HA -0.11 0.00 0.39 -0.51 4.44 4.21 3ixtA1 PRO 149 HB2 -0.09 0.07 0.03 -0.04 2.28 2.24 3ixtA1 PRO 149 HB3 -0.09 0.01 0.05 -0.04 2.02 1.95 3ixtA1 PRO 149 HG2 -0.09 0.01 -0.09 -0.04 2.03 1.83 3ixtA1 PRO 149 HG3 -0.06 0.03 -0.00 -0.04 2.03 1.95 3ixtA1 PRO 149 HD2 -0.09 0.04 0.35 -0.04 3.68 3.93 3ixtA1 PRO 149 HD3 -0.07 0.15 0.04 -0.04 3.65 3.72 3ixtA1 VAL 150 H -0.17 0.21 0.16 -0.55 8.24 7.89 3ixtA1 VAL 150 HA -0.26 0.28 0.92 -0.75 4.13 4.31 3ixtA1 VAL 150 HB -0.60 0.04 -0.00 -0.04 2.12 1.53 3ixtA1 VAL 150 HG13 -0.63 -0.03 -0.10 -0.04 0.97 0.18 3ixtA1 VAL 150 HG23 -0.22 -0.01 -0.26 -0.04 0.95 0.42 3ixtA1 THR 151 H -0.12 0.41 0.31 -0.55 8.28 8.33 3ixtA1 THR 151 HA -0.06 0.17 0.97 -0.75 4.39 4.71 3ixtA1 THR 151 HB -0.04 0.05 0.05 -0.04 4.32 4.34 3ixtA1 THR 151 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 3ixtA1 VAL 152 H -0.04 0.23 0.19 -0.55 8.24 8.07 3ixtA1 VAL 152 HA -0.15 0.33 1.01 -0.75 4.13 4.56 3ixtA1 VAL 152 HB 0.00 -0.01 0.01 -0.04 2.12 2.09 3ixtA1 VAL 152 HG13 -0.31 -0.01 -0.13 -0.04 0.97 0.49 3ixtA1 VAL 152 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 3ixtA1 SER 153 H -0.26 0.39 0.28 -0.55 8.46 8.33 3ixtA1 SER 153 HA 0.05 0.22 0.67 -0.75 4.49 4.68 3ixtA1 SER 153 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 3ixtA1 SER 153 HB3 -0.02 0.11 -0.14 -0.04 3.93 3.84 3ixtA1 TRP 154 H 0.22 0.30 0.20 -0.55 7.97 8.14 3ixtA1 TRP 154 HA 0.03 0.33 1.12 -0.75 4.62 5.35 3ixtA1 TRP 154 HB2 0.03 0.26 0.11 -0.04 3.23 3.59 3ixtA1 TRP 154 HB3 0.08 -0.02 -0.02 -0.04 3.23 3.23 3ixtA1 TRP 154 HD1 0.00 0.05 -0.25 -0.04 7.22 6.98 3ixtA1 TRP 154 HE1 0.01 0.01 -0.29 -0.04 10.20 9.89 3ixtA1 TRP 154 HE3 0.12 -0.07 -0.30 -0.04 7.59 7.30 3ixtA1 TRP 154 HZ2 0.04 0.18 -0.16 -0.04 7.44 7.45 3ixtA1 TRP 154 HZ3 0.07 0.01 -0.25 -0.04 7.13 6.92 3ixtA1 TRP 154 HH2 0.03 -0.12 -0.15 -0.04 7.19 6.91 3ixtA1 ASN 155 H 0.19 0.63 0.32 -0.55 8.53 9.12 3ixtA1 ASN 155 HA 0.07 0.10 0.37 -0.75 4.76 4.54 3ixtA1 ASN 155 HB2 0.11 -0.08 0.04 -0.04 2.88 2.91 3ixtA1 ASN 155 HB3 0.04 0.07 0.25 -0.04 2.79 3.11 3ixtA1 ASN 155 HD21 -0.16 0.20 0.08 -0.04 7.03 7.12 3ixtA1 ASN 155 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 3ixtA1 SER 156 H 0.02 0.10 -0.43 -0.55 8.46 7.61 3ixtA1 SER 156 HA -0.00 0.03 0.17 -0.75 4.49 3.93 3ixtA1 SER 156 HB2 0.01 0.21 0.11 -0.04 3.95 4.25 3ixtA1 SER 156 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 3ixtA1 GLY 157 H 0.08 0.49 -0.36 -0.55 8.43 8.09 3ixtA1 GLY 157 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 3ixtA1 GLY 157 HA3 0.04 0.19 0.71 -0.51 4.01 4.44 3ixtA1 ALA 158 H 0.06 0.28 -0.21 -0.55 8.40 7.98 3ixtA1 ALA 158 HA 0.03 0.09 0.55 -0.75 4.34 4.26 3ixtA1 ALA 158 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 3ixtA1 LEU 159 H 0.12 0.26 -0.07 -0.55 8.37 8.13 3ixtA1 LEU 159 HA 0.04 0.11 0.83 -0.75 4.35 4.58 3ixtA1 LEU 159 HB2 0.10 0.01 -0.04 -0.04 1.64 1.67 3ixtA1 LEU 159 HB3 0.21 -0.10 -0.01 -0.04 1.64 1.71 3ixtA1 LEU 159 HG -0.07 0.02 -0.34 -0.04 1.64 1.21 3ixtA1 LEU 159 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 3ixtA1 LEU 159 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.74 3ixtA1 THR 160 H 0.01 0.04 0.16 -0.55 8.28 7.94 3ixtA1 THR 160 HA 0.03 0.22 0.99 -0.75 4.39 4.88 3ixtA1 THR 160 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 3ixtA1 THR 160 HG23 0.04 0.01 -0.26 -0.04 1.22 0.97 3ixtA1 SER 161 H -0.03 -0.01 0.19 -0.55 8.46 8.06 3ixtA1 SER 161 HA -0.08 0.16 0.71 -0.75 4.49 4.52 3ixtA1 SER 161 HB2 -0.05 0.01 0.11 -0.04 3.95 3.98 3ixtA1 SER 161 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 3ixtA1 GLY 162 H -0.15 0.17 0.17 -0.55 8.43 8.07 3ixtA1 GLY 162 HA2 -0.18 0.00 0.35 -0.51 4.01 3.68 3ixtA1 GLY 162 HA3 -0.15 0.18 0.60 -0.51 4.01 4.12 3ixtA1 VAL 163 H -0.23 0.14 -0.73 -0.55 8.24 6.87 3ixtA1 VAL 163 HA -0.29 0.20 0.67 -0.75 4.13 3.95 3ixtA1 VAL 163 HB -0.10 0.16 0.05 -0.04 2.12 2.19 3ixtA1 VAL 163 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.76 3ixtA1 VAL 163 HG23 -0.26 0.03 -0.32 -0.04 0.95 0.36 3ixtA1 HIS 164 H -0.09 0.65 0.33 -0.55 8.41 8.76 3ixtA1 HIS 164 HA -0.15 0.16 0.94 -0.75 4.63 4.82 3ixtA1 HIS 164 HB2 -0.21 -0.06 0.12 -0.04 3.26 3.07 3ixtA1 HIS 164 HB3 -0.52 0.00 -0.03 -0.04 3.20 2.60 3ixtA1 HIS 164 HD2 -0.06 -0.00 -0.08 -0.04 6.97 6.78 3ixtA1 HIS 164 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.56 3ixtA1 THR 165 H -0.06 0.24 0.11 -0.55 8.28 8.02 3ixtA1 THR 165 HA 0.08 0.15 1.20 -0.75 4.39 5.07 3ixtA1 THR 165 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 3ixtA1 THR 165 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 3ixtA1 PHE 166 H 0.26 0.61 0.31 -0.55 8.34 8.97 3ixtA1 PHE 166 HA 0.06 0.10 0.45 -0.75 4.62 4.47 3ixtA1 PHE 166 HB2 0.07 -0.12 0.21 -0.04 3.15 3.26 3ixtA1 PHE 166 HB3 0.05 0.11 0.04 -0.04 3.06 3.23 3ixtA1 PHE 166 HD2 0.06 0.08 -0.03 -0.04 7.28 7.34 3ixtA1 PHE 166 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 3ixtA1 PHE 166 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 3ixtA1 PRO 167 HA 0.07 -0.01 0.54 -0.51 4.44 4.53 3ixtA1 PRO 167 HB2 0.09 0.02 0.06 -0.04 2.28 2.41 3ixtA1 PRO 167 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 3ixtA1 PRO 167 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 3ixtA1 PRO 167 HG3 0.05 0.05 0.14 -0.04 2.03 2.23 3ixtA1 PRO 167 HD2 0.26 0.04 0.24 -0.04 3.68 4.17 3ixtA1 PRO 167 HD3 0.06 0.23 0.27 -0.04 3.65 4.17 3ixtA1 ALA 168 H 0.05 0.03 0.20 -0.55 8.40 8.14 3ixtA1 ALA 168 HA 0.14 0.13 0.51 -0.75 4.34 4.36 3ixtA1 ALA 168 HB3 0.07 -0.03 0.03 -0.04 1.41 1.44 3ixtA1 VAL 169 H 0.12 0.72 0.47 -0.55 8.24 8.99 3ixtA1 VAL 169 HA 0.10 0.17 0.94 -0.75 4.13 4.60 3ixtA1 VAL 169 HB 0.06 0.06 0.06 -0.04 2.12 2.26 3ixtA1 VAL 169 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3ixtA1 VAL 169 HG23 0.05 0.00 0.03 -0.04 0.95 0.98 3ixtA1 LEU 170 H 0.11 0.18 0.11 -0.55 8.37 8.22 3ixtA1 LEU 170 HA 0.01 0.15 0.72 -0.75 4.35 4.47 3ixtA1 LEU 170 HB2 0.19 -0.01 -0.01 -0.04 1.64 1.78 3ixtA1 LEU 170 HB3 0.06 -0.03 0.15 -0.04 1.64 1.77 3ixtA1 LEU 170 HG -0.09 0.18 -0.29 -0.04 1.64 1.39 3ixtA1 LEU 170 HD13 -0.49 0.01 -0.27 -0.04 0.93 0.14 3ixtA1 LEU 170 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 3ixtA1 GLN 171 H -0.05 0.58 0.27 -0.55 8.47 8.72 3ixtA1 GLN 171 HA -0.01 0.11 0.49 -0.75 4.36 4.20 3ixtA1 GLN 171 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.16 3ixtA1 GLN 171 HB3 -0.01 -0.10 0.15 -0.04 2.02 2.02 3ixtA1 GLN 171 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.35 3ixtA1 GLN 171 HG3 0.01 0.11 0.02 -0.04 2.39 2.49 3ixtA1 GLN 171 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 3ixtA1 GLN 171 HE22 -0.03 0.19 -0.09 -0.04 7.69 7.72 3ixtA1 SER 172 H -0.02 0.15 0.16 -0.55 8.46 8.21 3ixtA1 SER 172 HA -0.03 0.16 0.34 -0.75 4.49 4.21 3ixtA1 SER 172 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 3ixtA1 SER 172 HB3 -0.01 0.02 0.13 -0.04 3.93 4.02 3ixtA1 SER 173 H -0.04 -0.02 -0.42 -0.55 8.46 7.43 3ixtA1 SER 173 HA -0.05 0.14 0.49 -0.75 4.49 4.32 3ixtA1 SER 173 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 3ixtA1 SER 173 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 3ixtA1 GLY 174 H -0.10 0.47 -0.35 -0.55 8.43 7.90 3ixtA1 GLY 174 HA2 -0.16 0.04 0.23 -0.51 4.01 3.61 3ixtA1 GLY 174 HA3 -0.18 0.15 0.72 -0.51 4.01 4.18 3ixtA1 LEU 175 H -0.13 -0.09 -0.22 -0.55 8.37 7.38 3ixtA1 LEU 175 HA -0.17 0.26 0.76 -0.75 4.35 4.46 3ixtA1 LEU 175 HB2 -0.06 -0.14 -0.01 -0.04 1.64 1.39 3ixtA1 LEU 175 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.56 3ixtA1 LEU 175 HG -0.10 -0.03 -0.33 -0.04 1.64 1.15 3ixtA1 LEU 175 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 3ixtA1 LEU 175 HD23 -0.03 0.04 -0.30 -0.04 0.89 0.55 3ixtA1 TYR 176 H -0.25 0.69 0.32 -0.55 8.29 8.50 3ixtA1 TYR 176 HA -0.14 0.23 0.81 -0.75 4.56 4.70 3ixtA1 TYR 176 HB2 -1.28 0.08 -0.02 -0.04 3.06 1.79 3ixtA1 TYR 176 HB3 -0.40 -0.04 -0.03 -0.04 2.98 2.48 3ixtA1 TYR 176 HD2 -0.11 0.05 -0.26 -0.04 7.15 6.79 3ixtA1 TYR 176 HE2 -0.08 -0.04 -0.05 -0.04 6.85 6.63 3ixtA1 SER 177 H 0.09 0.53 0.40 -0.55 8.46 8.94 3ixtA1 SER 177 HA 0.22 0.26 0.81 -0.75 4.49 5.02 3ixtA1 SER 177 HB2 0.08 -0.14 0.03 -0.04 3.95 3.88 3ixtA1 SER 177 HB3 0.07 0.00 0.06 -0.04 3.93 4.02 3ixtA1 LEU 178 H 0.23 0.77 0.36 -0.55 8.37 9.18 3ixtA1 LEU 178 HA 0.14 0.09 0.59 -0.75 4.35 4.43 3ixtA1 LEU 178 HB2 0.18 0.24 0.06 -0.04 1.64 2.08 3ixtA1 LEU 178 HB3 0.20 -0.08 -0.17 -0.04 1.64 1.56 3ixtA1 LEU 178 HG 0.19 -0.02 -0.07 -0.04 1.64 1.70 3ixtA1 LEU 178 HD13 0.10 0.01 -0.45 -0.04 0.93 0.55 3ixtA1 LEU 178 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 3ixtA1 SER 179 H 0.22 0.26 0.21 -0.55 8.46 8.61 3ixtA1 SER 179 HA 0.17 0.26 1.15 -0.75 4.49 5.32 3ixtA1 SER 179 HB2 0.21 -0.02 -0.02 -0.04 3.95 4.08 3ixtA1 SER 179 HB3 0.17 0.05 -0.01 -0.04 3.93 4.10 3ixtA1 SER 180 H 0.25 0.54 0.35 -0.55 8.46 9.05 3ixtA1 SER 180 HA 0.28 0.26 1.02 -0.75 4.49 5.30 3ixtA1 SER 180 HB2 0.19 0.02 0.01 -0.04 3.95 4.13 3ixtA1 SER 180 HB3 0.25 -0.07 0.13 -0.04 3.93 4.19 3ixtA1 VAL 181 H 0.21 0.74 0.36 -0.55 8.24 9.01 3ixtA1 VAL 181 HA 0.14 0.20 1.19 -0.75 4.13 4.90 3ixtA1 VAL 181 HB 0.06 0.03 0.03 -0.04 2.12 2.20 3ixtA1 VAL 181 HG13 0.27 -0.01 -0.25 -0.04 0.97 0.94 3ixtA1 VAL 181 HG23 0.17 0.02 -0.13 -0.04 0.95 0.96 3ixtA1 VAL 182 H -0.27 0.74 0.39 -0.55 8.24 8.55 3ixtA1 VAL 182 HA -0.29 0.24 0.59 -0.75 4.13 3.92 3ixtA1 VAL 182 HB -1.01 0.00 -0.25 -0.04 2.12 0.83 3ixtA1 VAL 182 HG13 -1.03 -0.01 -0.15 -0.04 0.97 -0.26 3ixtA1 VAL 182 HG23 -0.37 0.01 -0.31 -0.04 0.95 0.24 3ixtA1 THR 183 H -0.17 0.31 0.12 -0.55 8.28 7.99 3ixtA1 THR 183 HA -0.13 0.24 0.98 -0.75 4.39 4.72 3ixtA1 THR 183 HB -0.05 0.00 -0.09 -0.04 4.32 4.14 3ixtA1 THR 183 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 3ixtA1 VAL 184 H -0.14 0.74 0.29 -0.55 8.24 8.58 3ixtA1 VAL 184 HA -0.06 0.17 0.82 -0.75 4.13 4.30 3ixtA1 VAL 184 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 3ixtA1 VAL 184 HG13 -0.26 -0.01 -0.38 -0.04 0.97 0.28 3ixtA1 VAL 184 HG23 -0.38 0.03 -0.23 -0.04 0.95 0.33 3ixtA1 PRO 185 HA -0.01 0.08 0.52 -0.51 4.44 4.53 3ixtA1 PRO 185 HB2 0.03 -0.15 0.13 -0.04 2.28 2.25 3ixtA1 PRO 185 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 3ixtA1 PRO 185 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 3ixtA1 PRO 185 HG3 0.00 0.08 0.10 -0.04 2.03 2.18 3ixtA1 PRO 185 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 3ixtA1 PRO 185 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 3ixtA1 SER 186 H -0.01 0.24 0.26 -0.55 8.46 8.41 3ixtA1 SER 186 HA -0.01 0.09 0.36 -0.75 4.49 4.17 3ixtA1 SER 186 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 3ixtA1 SER 186 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 3ixtA1 SER 187 H 0.01 -0.03 -0.45 -0.55 8.46 7.44 3ixtA1 SER 187 HA 0.02 0.18 0.51 -0.75 4.49 4.45 3ixtA1 SER 187 HB2 0.01 0.04 0.02 -0.04 3.95 3.99 3ixtA1 SER 187 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 3ixtA1 SER 188 H 0.04 0.24 -0.17 -0.55 8.46 8.03 3ixtA1 SER 188 HA 0.05 0.09 0.49 -0.75 4.49 4.37 3ixtA1 SER 188 HB2 0.09 -0.04 0.13 -0.04 3.95 4.09 3ixtA1 SER 188 HB3 0.06 -0.05 0.08 -0.04 3.93 3.98 3ixtA1 LEU 189 H 0.06 0.16 -0.66 -0.55 8.37 7.38 3ixtA1 LEU 189 HA 0.16 0.10 0.51 -0.75 4.35 4.36 3ixtA1 LEU 189 HB2 0.03 0.21 0.07 -0.04 1.64 1.91 3ixtA1 LEU 189 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 3ixtA1 LEU 189 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 3ixtA1 LEU 189 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.70 3ixtA1 LEU 189 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 3ixtA1 GLY 190 H 0.10 0.17 0.14 -0.55 8.43 8.30 3ixtA1 GLY 190 HA2 0.05 0.00 0.36 -0.51 4.01 3.92 3ixtA1 GLY 190 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 3ixtA1 THR 191 H 0.05 0.32 -1.09 -0.55 8.28 7.01 3ixtA1 THR 191 HA 0.01 0.14 0.85 -0.75 4.39 4.64 3ixtA1 THR 191 HB 0.01 -0.08 0.00 -0.04 4.32 4.21 3ixtA1 THR 191 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 3ixtA1 GLN 192 H 0.03 0.57 0.10 -0.55 8.47 8.63 3ixtA1 GLN 192 HA -0.09 0.04 0.73 -0.75 4.36 4.28 3ixtA1 GLN 192 HB2 -0.06 -0.08 0.11 -0.04 2.15 2.08 3ixtA1 GLN 192 HB3 -0.00 0.21 0.14 -0.04 2.02 2.33 3ixtA1 GLN 192 HG2 -0.34 -0.06 -0.07 -0.04 2.40 1.88 3ixtA1 GLN 192 HG3 -0.93 0.06 -0.37 -0.04 2.39 1.11 3ixtA1 GLN 192 HE21 -0.14 -0.04 0.04 -0.04 6.97 6.79 3ixtA1 GLN 192 HE22 -0.34 0.06 0.00 -0.04 7.69 7.36 3ixtA1 THR 193 H -0.16 0.12 0.14 -0.55 8.28 7.83 3ixtA1 THR 193 HA 0.00 0.17 0.71 -0.75 4.39 4.53 3ixtA1 THR 193 HB -0.05 -0.04 0.09 -0.04 4.32 4.28 3ixtA1 THR 193 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 3ixtA1 TYR 194 H 0.21 0.33 0.17 -0.55 8.29 8.45 3ixtA1 TYR 194 HA 0.16 0.11 0.94 -0.75 4.56 5.02 3ixtA1 TYR 194 HB2 0.15 0.11 0.12 -0.04 3.06 3.40 3ixtA1 TYR 194 HB3 0.26 -0.04 -0.08 -0.04 2.98 3.08 3ixtA1 TYR 194 HD2 0.02 0.01 -0.11 -0.04 7.15 7.04 3ixtA1 TYR 194 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 3ixtA1 ILE 195 H 0.27 0.12 0.15 -0.55 8.25 8.24 3ixtA1 ILE 195 HA 0.11 0.36 1.13 -0.75 4.18 5.02 3ixtA1 ILE 195 HB 0.05 -0.14 0.06 -0.04 1.89 1.82 3ixtA1 ILE 195 HG12 0.06 0.06 -0.25 -0.04 1.49 1.32 3ixtA1 ILE 195 HG13 0.07 -0.10 -0.47 -0.04 1.21 0.67 3ixtA1 ILE 195 HG23 -0.03 0.02 -0.42 -0.04 0.93 0.47 3ixtA1 ILE 195 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 3ixtA1 CYS 196 H -0.17 0.53 0.26 -0.55 8.50 8.57 3ixtA1 CYS 196 HA -1.09 0.20 0.95 -0.75 4.58 3.88 3ixtA1 CYS 196 HB2 -1.40 0.04 0.03 -0.04 2.97 1.60 3ixtA1 CYS 196 HB3 -1.56 -0.01 0.01 -0.04 2.97 1.37 3ixtA1 ASN 197 H -0.49 0.91 0.36 -0.55 8.53 8.77 3ixtA1 ASN 197 HA -0.16 0.25 0.98 -0.75 4.76 5.07 3ixtA1 ASN 197 HB2 -0.14 -0.11 0.11 -0.04 2.88 2.71 3ixtA1 ASN 197 HB3 -0.10 0.08 -0.04 -0.04 2.79 2.70 3ixtA1 ASN 197 HD21 -0.04 -0.04 -0.19 -0.04 7.03 6.71 3ixtA1 ASN 197 HD22 -0.08 0.11 -0.16 -0.04 7.74 7.57 3ixtA1 VAL 198 H -0.15 0.68 0.32 -0.55 8.24 8.53 3ixtA1 VAL 198 HA -0.15 0.22 0.82 -0.75 4.13 4.27 3ixtA1 VAL 198 HB -0.11 -0.06 0.08 -0.04 2.12 1.99 3ixtA1 VAL 198 HG13 -0.12 0.00 -0.22 -0.04 0.97 0.60 3ixtA1 VAL 198 HG23 -0.16 -0.00 -0.15 -0.04 0.95 0.60 3ixtA1 ASN 199 H -0.11 0.54 0.31 -0.55 8.53 8.73 3ixtA1 ASN 199 HA -0.04 0.24 1.03 -0.75 4.76 5.23 3ixtA1 ASN 199 HB2 -0.06 0.03 -0.16 -0.04 2.88 2.65 3ixtA1 ASN 199 HB3 -0.06 -0.07 0.17 -0.04 2.79 2.78 3ixtA1 ASN 199 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.93 3ixtA1 ASN 199 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 3ixtA1 HIS 200 H 0.03 0.85 0.19 -0.55 8.41 8.94 3ixtA1 HIS 200 HA -0.11 0.27 1.00 -0.75 4.63 5.03 3ixtA1 HIS 200 HB2 -0.17 -0.00 -0.07 -0.04 3.26 2.98 3ixtA1 HIS 200 HB3 -0.07 -0.05 0.19 -0.04 3.20 3.22 3ixtA1 HIS 200 HD2 -0.02 -0.22 -0.39 -0.04 6.97 6.30 3ixtA1 HIS 200 HE1 0.34 -0.11 -0.18 -0.04 7.75 7.75 3ixtA1 LYS 201 H 0.01 0.23 0.00 -0.55 8.42 8.11 3ixtA1 LYS 201 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3ixtA1 LYS 201 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3ixtA1 LYS 201 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3ixtA1 LYS 201 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3ixtA1 LYS 201 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 3ixtA1 LYS 201 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3ixtA1 LYS 201 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3ixtA1 LYS 201 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3ixtA1 LYS 201 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3ixtA1 PRO 202 HA 0.07 -0.01 0.44 -0.51 4.44 4.43 3ixtA1 PRO 202 HB2 0.50 0.08 -0.13 -0.04 2.28 2.70 3ixtA1 PRO 202 HB3 0.13 -0.00 0.06 -0.04 2.02 2.16 3ixtA1 PRO 202 HG2 -0.08 0.22 -0.22 -0.04 2.03 1.90 3ixtA1 PRO 202 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 3ixtA1 PRO 202 HD2 0.11 0.01 -0.13 -0.04 3.68 3.63 3ixtA1 PRO 202 HD3 0.01 0.06 0.14 -0.04 3.65 3.82 3ixtA1 SER 203 H 0.08 0.36 -0.48 -0.55 8.46 7.88 3ixtA1 SER 203 HA -0.05 0.18 0.83 -0.75 4.49 4.70 3ixtA1 SER 203 HB2 -0.16 -0.05 0.05 -0.04 3.95 3.76 3ixtA1 SER 203 HB3 -0.30 0.03 -0.21 -0.04 3.93 3.41 3ixtA1 ASN 204 H 0.02 0.67 -0.03 -0.55 8.53 8.63 3ixtA1 ASN 204 HA 0.00 -0.05 0.32 -0.75 4.76 4.28 3ixtA1 ASN 204 HB2 -0.01 0.01 -0.10 -0.04 2.88 2.75 3ixtA1 ASN 204 HB3 -0.02 0.07 0.14 -0.04 2.79 2.94 3ixtA1 ASN 204 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 3ixtA1 ASN 204 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 3ixtA1 THR 205 H -0.01 0.42 -0.21 -0.55 8.28 7.93 3ixtA1 THR 205 HA -0.04 0.19 0.87 -0.75 4.39 4.66 3ixtA1 THR 205 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 3ixtA1 THR 205 HG23 -0.05 -0.00 -0.21 -0.04 1.22 0.92 3ixtA1 LYS 206 H -0.03 0.28 0.13 -0.55 8.42 8.24 3ixtA1 LYS 206 HA -0.04 0.27 0.98 -0.75 4.32 4.78 3ixtA1 LYS 206 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 3ixtA1 LYS 206 HB3 -0.04 0.02 -0.02 -0.04 1.79 1.71 3ixtA1 LYS 206 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.29 3ixtA1 LYS 206 HG3 -0.02 -0.04 -0.49 -0.04 1.46 0.87 3ixtA1 LYS 206 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 3ixtA1 LYS 206 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 3ixtA1 LYS 206 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 3ixtA1 LYS 206 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 3ixtA1 VAL 207 H -0.07 0.64 0.23 -0.55 8.24 8.49 3ixtA1 VAL 207 HA -0.05 0.18 0.99 -0.75 4.13 4.50 3ixtA1 VAL 207 HB -0.08 -0.05 0.01 -0.04 2.12 1.96 3ixtA1 VAL 207 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 3ixtA1 VAL 207 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.63 3ixtA1 ASP 208 H -0.05 0.23 0.10 -0.55 8.40 8.14 3ixtA1 ASP 208 HA -0.10 0.36 1.04 -0.75 4.63 5.18 3ixtA1 ASP 208 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3ixtA1 ASP 208 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.53 3ixtA1 LYS 209 H -0.11 0.52 0.19 -0.55 8.42 8.46 3ixtA1 LYS 209 HA -0.01 0.17 0.91 -0.75 4.32 4.63 3ixtA1 LYS 209 HB2 -0.05 0.02 -0.09 -0.04 1.87 1.72 3ixtA1 LYS 209 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.64 3ixtA1 LYS 209 HG2 0.03 0.01 -0.20 -0.04 1.46 1.25 3ixtA1 LYS 209 HG3 0.04 0.03 -0.41 -0.04 1.46 1.08 3ixtA1 LYS 209 HD2 0.02 -0.11 0.16 -0.04 1.69 1.72 3ixtA1 LYS 209 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 3ixtA1 LYS 209 HE2 0.07 -0.02 0.05 -0.04 2.99 3.05 3ixtA1 LYS 209 HE3 0.06 0.22 0.06 -0.04 2.99 3.29 3ixtA1 LYS 210 H 0.03 0.19 0.17 -0.55 8.42 8.25 3ixtA1 LYS 210 HA 0.09 0.16 0.86 -0.75 4.32 4.67 3ixtA1 LYS 210 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 3ixtA1 LYS 210 HB3 0.05 -0.01 0.16 -0.04 1.79 1.94 3ixtA1 LYS 210 HG2 0.09 0.08 -0.32 -0.04 1.46 1.27 3ixtA1 LYS 210 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.40 3ixtA1 LYS 210 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 3ixtA1 LYS 210 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 3ixtA1 LYS 210 HE2 0.06 0.04 -0.09 -0.04 2.99 2.96 3ixtA1 LYS 210 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.89 3ixtA1 VAL 211 H 0.20 0.59 0.36 -0.55 8.24 8.84 3ixtA1 VAL 211 HA 0.13 0.10 0.83 -0.75 4.13 4.44 3ixtA1 VAL 211 HB 0.30 -0.02 0.08 -0.04 2.12 2.43 3ixtA1 VAL 211 HG13 0.13 -0.02 -0.13 -0.04 0.97 0.91 3ixtA1 VAL 211 HG23 0.28 -0.02 -0.11 -0.04 0.95 1.06 3ixtA1 GLU 212 H 0.09 0.25 0.19 -0.55 8.60 8.59 3ixtA1 GLU 212 HA 0.10 0.12 0.65 -0.75 4.29 4.40 3ixtA1 GLU 212 HB2 0.07 -0.03 -0.08 -0.04 2.09 2.01 3ixtA1 GLU 212 HB3 0.06 0.09 -0.01 -0.04 1.99 2.08 3ixtA1 GLU 212 HG2 0.11 0.04 0.16 -0.04 2.34 2.62 3ixtA1 GLU 212 HG3 0.10 -0.05 -0.39 -0.04 2.34 1.96 3ixtA1 PRO 213 HA 0.03 0.24 0.20 -0.51 4.44 4.39 3ixtA1 PRO 213 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3ixtA1 PRO 213 HB3 0.02 0.09 0.07 -0.04 2.02 2.17 3ixtA1 PRO 213 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 3ixtA1 PRO 213 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3ixtA1 PRO 213 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 3ixtA1 PRO 213 HD3 0.07 0.14 0.18 -0.04 3.65 4.00