============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 27 0.840 119.586 62.715 -20.742 -99.200 -91.000 PHE 29 1.000 123.530 61.912 -15.077 -99.200 -91.000 PHE 32 1.000 120.794 67.727 -22.611 -99.200 -91.000 HIS 35 0.900 117.425 72.540 -13.107 -99.200 -91.000 TRP 36 1.040 117.095 66.370 -7.708 -99.200 -91.000 TRP6 36 1.020 116.254 64.159 -7.568 -99.200 -91.000 TRP 47 1.040 114.542 74.768 -9.457 -99.200 -91.000 TRP6 47 1.020 116.282 76.206 -8.757 -99.200 -91.000 TRP 50 1.040 121.077 74.548 -10.668 -99.200 -91.000 TRP6 50 1.020 122.935 74.559 -12.131 -99.200 -91.000 TYR 60 0.840 121.865 71.632 -2.129 -99.200 -91.000 PHE 64 1.000 113.053 72.564 -0.981 -99.200 -91.000 PHE 68 1.000 115.155 69.180 1.754 -99.200 -91.000 PHE 70 1.000 119.549 69.146 -5.006 -99.200 -91.000 TYR 80 0.840 122.162 57.859 -6.337 -99.200 -91.000 TYR 94 0.840 110.758 65.278 -2.005 -99.200 -91.000 PHE 95 1.000 106.756 65.205 -9.922 -99.200 -91.000 PHE 99 1.000 116.772 74.834 -16.864 -99.200 -91.000 TYR 104 0.840 112.068 73.712 -22.991 -99.200 -91.000 PHE 105 1.000 112.777 72.272 -14.805 -99.200 -91.000 TRP 108 1.040 109.065 67.516 -16.191 -99.200 -91.000 TRP6 108 1.020 108.887 68.838 -14.238 -99.200 -91.000 TYR 127 0.840 88.017 42.525 2.228 -99.200 -91.000 TYR 150 0.840 96.025 51.334 1.049 -99.200 -91.000 PHE 151 1.000 100.808 54.777 6.947 -99.200 -91.000 TRP 159 1.040 89.570 47.312 -12.576 -99.200 -91.000 TRP6 159 1.020 88.277 45.784 -11.318 -99.200 -91.000 HIS 169 0.900 84.279 56.204 -13.182 -99.200 -91.000 PHE 171 1.000 85.430 56.181 -7.062 -99.200 -91.000 TYR 180 0.840 96.445 56.381 3.462 -99.200 -91.000 TRP 193 1.040 82.210 39.239 -14.391 -99.200 -91.000 TRP6 193 1.020 80.286 39.343 -13.015 -99.200 -91.000 HIS 204 0.900 100.866 48.761 0.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf5B1 GLN 1 HA 0.03 -0.06 0.18 -0.75 4.36 3.77 1xf5B1 GLN 1 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1xf5B1 GLN 1 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 1xf5B1 GLN 1 HG2 0.03 0.04 -0.40 -0.04 2.40 2.03 1xf5B1 GLN 1 HG3 0.02 0.00 -0.09 -0.04 2.39 2.29 1xf5B1 GLN 1 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1xf5B1 GLN 1 HE22 0.02 0.02 -0.06 -0.04 7.69 7.62 1xf5B1 ILE 2 H 0.03 0.05 0.08 -0.55 8.25 7.87 1xf5B1 ILE 2 HA 0.14 0.23 0.67 -0.75 4.18 4.47 1xf5B1 ILE 2 HB -0.02 -0.03 0.15 -0.04 1.89 1.94 1xf5B1 ILE 2 HG12 0.09 0.07 -0.13 -0.04 1.49 1.48 1xf5B1 ILE 2 HG13 0.04 -0.04 0.05 -0.04 1.21 1.21 1xf5B1 ILE 2 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.60 1xf5B1 ILE 2 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.74 1xf5B1 GLN 3 H 0.14 0.55 0.36 -0.55 8.47 8.97 1xf5B1 GLN 3 HA 0.06 0.17 0.89 -0.75 4.36 4.72 1xf5B1 GLN 3 HB2 0.05 -0.01 -0.10 -0.04 2.15 2.05 1xf5B1 GLN 3 HB3 0.04 -0.05 -0.07 -0.04 2.02 1.91 1xf5B1 GLN 3 HG2 0.04 0.04 -0.25 -0.04 2.40 2.18 1xf5B1 GLN 3 HG3 0.05 0.11 -0.70 -0.04 2.39 1.80 1xf5B1 GLN 3 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.82 1xf5B1 GLN 3 HE22 0.03 0.20 -0.13 -0.04 7.69 7.75 1xf5B1 LEU 4 H 0.06 0.30 0.05 -0.55 8.37 8.23 1xf5B1 LEU 4 HA 0.05 0.23 0.64 -0.75 4.35 4.52 1xf5B1 LEU 4 HB2 0.05 0.06 -0.27 -0.04 1.64 1.44 1xf5B1 LEU 4 HB3 0.01 -0.08 -0.13 -0.04 1.64 1.40 1xf5B1 LEU 4 HG -0.02 0.00 -0.25 -0.04 1.64 1.33 1xf5B1 LEU 4 HD13 0.15 0.02 -0.28 -0.04 0.93 0.78 1xf5B1 LEU 4 HD23 -0.09 0.00 -0.39 -0.04 0.89 0.37 1xf5B1 VAL 5 H 0.01 0.72 0.17 -0.55 8.24 8.59 1xf5B1 VAL 5 HA 0.03 0.11 0.98 -0.75 4.13 4.49 1xf5B1 VAL 5 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1xf5B1 VAL 5 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1xf5B1 VAL 5 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1xf5B1 GLN 6 H 0.04 0.13 0.21 -0.55 8.47 8.31 1xf5B1 GLN 6 HA 0.05 0.34 1.03 -0.75 4.36 5.03 1xf5B1 GLN 6 HB2 0.06 0.03 0.01 -0.04 2.15 2.20 1xf5B1 GLN 6 HB3 0.10 0.10 0.04 -0.04 2.02 2.21 1xf5B1 GLN 6 HG2 0.05 0.06 -0.08 -0.04 2.40 2.39 1xf5B1 GLN 6 HG3 0.05 -0.12 -0.07 -0.04 2.39 2.21 1xf5B1 GLN 6 HE21 0.17 0.42 0.14 -0.04 6.97 7.67 1xf5B1 GLN 6 HE22 0.18 0.11 -0.08 -0.04 7.69 7.86 1xf5B1 SER 7 H 0.08 0.27 0.27 -0.55 8.46 8.53 1xf5B1 SER 7 HA 0.04 0.04 0.46 -0.75 4.49 4.28 1xf5B1 SER 7 HB2 0.05 0.03 0.18 -0.04 3.95 4.17 1xf5B1 SER 7 HB3 0.07 -0.07 0.21 -0.04 3.93 4.10 1xf5B1 GLY 8 H 0.02 0.03 0.13 -0.55 8.43 8.06 1xf5B1 GLY 8 HA2 0.00 0.12 0.44 -0.51 4.01 4.06 1xf5B1 GLY 8 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1xf5B1 PRO 9 HA 0.01 0.20 0.68 -0.51 4.44 4.81 1xf5B1 PRO 9 HB2 -0.04 0.13 0.08 -0.04 2.28 2.41 1xf5B1 PRO 9 HB3 -0.03 -0.05 0.18 -0.04 2.02 2.08 1xf5B1 PRO 9 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.02 1xf5B1 PRO 9 HG3 -0.06 0.03 0.11 -0.04 2.03 2.08 1xf5B1 PRO 9 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 1xf5B1 PRO 9 HD3 -0.02 0.13 0.20 -0.04 3.65 3.92 1xf5B1 GLU 10 H 0.02 0.47 0.40 -0.55 8.60 8.95 1xf5B1 GLU 10 HA -0.00 0.19 0.94 -0.75 4.29 4.66 1xf5B1 GLU 10 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1xf5B1 GLU 10 HB3 0.01 -0.02 -0.09 -0.04 1.99 1.86 1xf5B1 GLU 10 HG2 0.01 0.15 -0.38 -0.04 2.34 2.09 1xf5B1 GLU 10 HG3 0.01 -0.07 -0.13 -0.04 2.34 2.11 1xf5B1 LEU 11 H 0.01 0.24 0.12 -0.55 8.37 8.19 1xf5B1 LEU 11 HA 0.04 0.20 1.01 -0.75 4.35 4.84 1xf5B1 LEU 11 HB2 -0.00 0.00 -0.04 -0.04 1.64 1.56 1xf5B1 LEU 11 HB3 0.05 -0.00 0.20 -0.04 1.64 1.84 1xf5B1 LEU 11 HG 0.05 -0.07 -0.07 -0.04 1.64 1.51 1xf5B1 LEU 11 HD13 0.21 0.03 -0.11 -0.04 0.93 1.02 1xf5B1 LEU 11 HD23 0.19 0.02 -0.25 -0.04 0.89 0.81 1xf5B1 LYS 12 H 0.06 0.60 0.22 -0.55 8.42 8.75 1xf5B1 LYS 12 HA 0.03 0.19 1.03 -0.75 4.32 4.81 1xf5B1 LYS 12 HB2 0.03 -0.03 -0.13 -0.04 1.87 1.70 1xf5B1 LYS 12 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1xf5B1 LYS 12 HG2 0.01 -0.10 -0.35 -0.04 1.46 0.98 1xf5B1 LYS 12 HG3 -0.00 -0.01 -0.26 -0.04 1.46 1.14 1xf5B1 LYS 12 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1xf5B1 LYS 12 HD3 0.01 0.18 -0.06 -0.04 1.68 1.78 1xf5B1 LYS 12 HE2 0.00 -0.07 -0.06 -0.04 2.99 2.82 1xf5B1 LYS 12 HE3 -0.01 0.12 0.08 -0.04 2.99 3.14 1xf5B1 LYS 13 H 0.02 0.09 0.16 -0.55 8.42 8.14 1xf5B1 LYS 13 HA 0.04 0.35 0.62 -0.75 4.32 4.57 1xf5B1 LYS 13 HB2 0.01 -0.08 0.08 -0.04 1.87 1.85 1xf5B1 LYS 13 HB3 0.01 0.04 0.04 -0.04 1.79 1.85 1xf5B1 LYS 13 HG2 0.04 0.18 0.09 -0.04 1.46 1.73 1xf5B1 LYS 13 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1xf5B1 LYS 13 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1xf5B1 LYS 13 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1xf5B1 LYS 13 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xf5B1 LYS 13 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1xf5B1 PRO 14 HA 0.01 0.16 0.34 -0.51 4.44 4.43 1xf5B1 PRO 14 HB2 0.00 0.01 0.02 -0.04 2.28 2.28 1xf5B1 PRO 14 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 1xf5B1 PRO 14 HG2 0.01 0.00 -0.00 -0.04 2.03 2.00 1xf5B1 PRO 14 HG3 0.03 0.02 -0.11 -0.04 2.03 1.93 1xf5B1 PRO 14 HD2 0.01 0.10 0.06 -0.04 3.68 3.82 1xf5B1 PRO 14 HD3 0.03 0.13 -0.12 -0.04 3.65 3.65 1xf5B1 GLY 15 H -0.02 0.65 0.23 -0.55 8.43 8.75 1xf5B1 GLY 15 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.72 1xf5B1 GLY 15 HA3 -0.02 0.12 0.59 -0.51 4.01 4.20 1xf5B1 GLU 16 H -0.02 0.40 -0.16 -0.55 8.60 8.28 1xf5B1 GLU 16 HA -0.03 0.17 0.80 -0.75 4.29 4.48 1xf5B1 GLU 16 HB2 -0.01 0.11 0.07 -0.04 2.09 2.23 1xf5B1 GLU 16 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.08 1xf5B1 GLU 16 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1xf5B1 GLU 16 HG3 -0.01 0.07 -0.24 -0.04 2.34 2.12 1xf5B1 THR 17 H -0.04 0.20 0.20 -0.55 8.28 8.10 1xf5B1 THR 17 HA -0.08 0.33 1.09 -0.75 4.39 4.98 1xf5B1 THR 17 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1xf5B1 THR 17 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.92 1xf5B1 VAL 18 H -0.08 0.63 0.32 -0.55 8.24 8.56 1xf5B1 VAL 18 HA -0.04 0.17 0.82 -0.75 4.13 4.33 1xf5B1 VAL 18 HB -0.03 0.00 -0.20 -0.04 2.12 1.85 1xf5B1 VAL 18 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 1xf5B1 VAL 18 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.79 1xf5B1 LYS 19 H -0.03 0.27 0.10 -0.55 8.42 8.20 1xf5B1 LYS 19 HA -0.05 0.33 1.00 -0.75 4.32 4.85 1xf5B1 LYS 19 HB2 -0.06 -0.01 -0.20 -0.04 1.87 1.55 1xf5B1 LYS 19 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 1xf5B1 LYS 19 HG2 0.02 -0.01 -0.32 -0.04 1.46 1.11 1xf5B1 LYS 19 HG3 -0.03 0.00 -0.21 -0.04 1.46 1.18 1xf5B1 LYS 19 HD2 -0.13 -0.00 -0.13 -0.04 1.69 1.38 1xf5B1 LYS 19 HD3 -0.19 -0.01 -0.12 -0.04 1.68 1.31 1xf5B1 LYS 19 HE2 -0.94 -0.01 -0.19 -0.04 2.99 1.81 1xf5B1 LYS 19 HE3 -0.23 -0.01 -0.19 -0.04 2.99 2.53 1xf5B1 ILE 20 H -0.02 0.63 0.28 -0.55 8.25 8.60 1xf5B1 ILE 20 HA 0.10 0.18 1.05 -0.75 4.18 4.76 1xf5B1 ILE 20 HB 0.12 0.03 0.02 -0.04 1.89 2.02 1xf5B1 ILE 20 HG12 -0.13 0.11 0.07 -0.04 1.49 1.50 1xf5B1 ILE 20 HG13 0.01 -0.09 0.01 -0.04 1.21 1.10 1xf5B1 ILE 20 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 1xf5B1 ILE 20 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1xf5B1 SER 21 H 0.15 0.11 0.22 -0.55 8.46 8.38 1xf5B1 SER 21 HA 0.01 0.33 0.99 -0.75 4.49 5.07 1xf5B1 SER 21 HB2 -0.17 0.02 -0.04 -0.04 3.95 3.72 1xf5B1 SER 21 HB3 0.18 0.01 -0.06 -0.04 3.93 4.02 1xf5B1 CYS 22 H -0.10 0.55 0.23 -0.55 8.50 8.64 1xf5B1 CYS 22 HA 0.01 0.19 0.69 -0.75 4.58 4.72 1xf5B1 CYS 22 HB2 -0.07 0.01 -0.14 -0.04 2.97 2.73 1xf5B1 CYS 22 HB3 -0.03 -0.01 0.15 -0.04 2.97 3.04 1xf5B1 LYS 23 H -0.03 0.79 0.24 -0.55 8.42 8.86 1xf5B1 LYS 23 HA -0.16 0.15 1.04 -0.75 4.32 4.60 1xf5B1 LYS 23 HB2 -0.09 -0.08 0.05 -0.04 1.87 1.71 1xf5B1 LYS 23 HB3 -0.04 -0.04 0.20 -0.04 1.79 1.86 1xf5B1 LYS 23 HG2 -0.07 0.02 -0.24 -0.04 1.46 1.13 1xf5B1 LYS 23 HG3 -0.14 0.23 0.03 -0.04 1.46 1.54 1xf5B1 LYS 23 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.52 1xf5B1 LYS 23 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 1xf5B1 LYS 23 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1xf5B1 LYS 23 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1xf5B1 ALA 24 H -0.17 0.62 0.49 -0.55 8.40 8.80 1xf5B1 ALA 24 HA 0.08 0.28 0.91 -0.75 4.34 4.86 1xf5B1 ALA 24 HB3 0.15 -0.04 0.12 -0.04 1.41 1.60 1xf5B1 SER 25 H 0.11 0.51 0.44 -0.55 8.46 8.97 1xf5B1 SER 25 HA -0.06 0.06 0.60 -0.75 4.49 4.34 1xf5B1 SER 25 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1xf5B1 SER 25 HB3 -0.02 0.12 -0.12 -0.04 3.93 3.87 1xf5B1 GLY 26 H 0.02 0.14 0.16 -0.55 8.43 8.20 1xf5B1 GLY 26 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 1xf5B1 GLY 26 HA3 0.11 0.29 0.31 -0.51 4.01 4.21 1xf5B1 TYR 27 H -0.01 0.22 -0.30 -0.55 8.29 7.64 1xf5B1 TYR 27 HA 0.09 0.12 0.42 -0.75 4.56 4.43 1xf5B1 TYR 27 HB2 0.20 -0.05 0.04 -0.04 3.06 3.21 1xf5B1 TYR 27 HB3 0.06 0.13 -0.24 -0.04 2.98 2.88 1xf5B1 TYR 27 HD2 0.27 0.09 -0.28 -0.04 7.15 7.19 1xf5B1 TYR 27 HE2 0.20 0.06 -0.10 -0.04 6.85 6.97 1xf5B1 THR 28 H 0.24 0.17 0.05 -0.55 8.28 8.20 1xf5B1 THR 28 HA -0.02 0.13 0.70 -0.75 4.39 4.44 1xf5B1 THR 28 HB 0.02 -0.03 0.04 -0.04 4.32 4.30 1xf5B1 THR 28 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 1xf5B1 PHE 29 H -0.05 0.31 0.21 -0.55 8.34 8.25 1xf5B1 PHE 29 HA -0.29 0.07 0.28 -0.75 4.62 3.92 1xf5B1 PHE 29 HB2 -0.22 0.13 0.18 -0.04 3.15 3.20 1xf5B1 PHE 29 HB3 -0.09 -0.03 0.15 -0.04 3.06 3.05 1xf5B1 PHE 29 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 1xf5B1 PHE 29 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1xf5B1 PHE 29 HZ 0.03 0.02 -0.32 -0.04 7.32 7.02 1xf5B1 THR 30 H 0.05 0.06 -0.29 -0.55 8.28 7.55 1xf5B1 THR 30 HA -0.21 0.16 0.41 -0.75 4.39 4.00 1xf5B1 THR 30 HB -0.02 -0.00 -0.03 -0.04 4.32 4.23 1xf5B1 THR 30 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1xf5B1 ASP 31 H -0.07 0.55 -0.32 -0.55 8.40 8.01 1xf5B1 ASP 31 HA -0.23 0.16 0.80 -0.75 4.63 4.61 1xf5B1 ASP 31 HB2 -0.46 0.13 0.09 -0.04 2.71 2.43 1xf5B1 ASP 31 HB3 -0.84 -0.04 0.06 -0.04 2.70 1.83 1xf5B1 PHE 32 H 0.02 0.33 -0.06 -0.55 8.34 8.08 1xf5B1 PHE 32 HA -0.00 0.14 0.99 -0.75 4.62 4.99 1xf5B1 PHE 32 HB2 0.03 -0.01 0.01 -0.04 3.15 3.14 1xf5B1 PHE 32 HB3 -0.07 0.19 0.08 -0.04 3.06 3.21 1xf5B1 PHE 32 HD2 0.07 0.05 -0.03 -0.04 7.28 7.34 1xf5B1 PHE 32 HE2 0.01 -0.06 -0.04 -0.04 7.38 7.25 1xf5B1 PHE 32 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.20 1xf5B1 SER 33 H 0.21 0.17 0.16 -0.55 8.46 8.45 1xf5B1 SER 33 HA 0.23 -0.02 0.58 -0.75 4.49 4.53 1xf5B1 SER 33 HB2 0.43 0.04 -0.09 -0.04 3.95 4.28 1xf5B1 SER 33 HB3 0.28 -0.03 0.06 -0.04 3.93 4.19 1xf5B1 MET 34 H 0.17 0.39 0.31 -0.55 8.47 8.79 1xf5B1 MET 34 HA 0.04 0.21 0.96 -0.75 4.52 4.98 1xf5B1 MET 34 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1xf5B1 MET 34 HB3 0.02 -0.03 0.21 -0.04 2.03 2.18 1xf5B1 MET 34 HG2 -0.10 -0.04 -0.04 -0.04 2.63 2.40 1xf5B1 MET 34 HG3 -0.49 0.09 -0.16 -0.04 2.56 1.95 1xf5B1 MET 34 HE3 0.22 0.01 -0.09 -0.04 2.10 2.20 1xf5B1 HIS 35 H 0.01 0.58 0.31 -0.55 8.41 8.76 1xf5B1 HIS 35 HA -0.04 0.19 1.12 -0.75 4.63 5.15 1xf5B1 HIS 35 HB2 -0.15 -0.03 -0.04 -0.04 3.26 3.00 1xf5B1 HIS 35 HB3 0.21 0.03 0.10 -0.04 3.20 3.50 1xf5B1 HIS 35 HD2 0.11 -0.11 -0.76 -0.04 6.97 6.16 1xf5B1 HIS 35 HE1 -1.54 0.02 -0.15 -0.04 7.75 6.04 1xf5B1 TRP 36 H -0.09 0.48 0.37 -0.55 7.97 8.18 1xf5B1 TRP 36 HA -0.13 0.35 1.11 -0.75 4.62 5.20 1xf5B1 TRP 36 HB2 -0.44 -0.05 0.02 -0.04 3.23 2.73 1xf5B1 TRP 36 HB3 -0.12 0.02 -0.03 -0.04 3.23 3.07 1xf5B1 TRP 36 HD1 -1.22 -0.01 -0.25 -0.04 7.22 5.70 1xf5B1 TRP 36 HE1 -0.32 -0.01 -0.17 -0.04 10.20 9.66 1xf5B1 TRP 36 HE3 0.05 0.06 -0.27 -0.04 7.59 7.39 1xf5B1 TRP 36 HZ2 -0.02 -0.06 -0.56 -0.04 7.44 6.76 1xf5B1 TRP 36 HZ3 0.04 0.00 -0.30 -0.04 7.13 6.83 1xf5B1 TRP 36 HH2 -0.00 0.05 -0.37 -0.04 7.19 6.83 1xf5B1 VAL 37 H 0.26 0.74 0.35 -0.55 8.24 9.04 1xf5B1 VAL 37 HA 0.11 0.21 1.08 -0.75 4.13 4.78 1xf5B1 VAL 37 HB 0.35 -0.03 -0.02 -0.04 2.12 2.37 1xf5B1 VAL 37 HG13 0.29 0.02 -0.20 -0.04 0.97 1.03 1xf5B1 VAL 37 HG23 0.01 -0.03 -0.32 -0.04 0.95 0.57 1xf5B1 ASN 38 H 0.09 0.53 0.35 -0.55 8.53 8.96 1xf5B1 ASN 38 HA -0.02 0.36 1.27 -0.75 4.76 5.61 1xf5B1 ASN 38 HB2 -0.50 0.04 -0.01 -0.04 2.88 2.38 1xf5B1 ASN 38 HB3 -0.12 -0.05 -0.09 -0.04 2.79 2.49 1xf5B1 ASN 38 HD21 0.31 -0.01 -0.11 -0.04 7.03 7.17 1xf5B1 ASN 38 HD22 0.06 0.08 -0.14 -0.04 7.74 7.69 1xf5B1 GLN 39 H -0.12 0.43 0.21 -0.55 8.47 8.44 1xf5B1 GLN 39 HA 0.08 0.31 0.72 -0.75 4.36 4.72 1xf5B1 GLN 39 HB2 0.31 -0.03 -0.29 -0.04 2.15 2.10 1xf5B1 GLN 39 HB3 0.14 -0.06 0.07 -0.04 2.02 2.13 1xf5B1 GLN 39 HG2 0.08 -0.04 -0.08 -0.04 2.40 2.31 1xf5B1 GLN 39 HG3 0.10 0.13 -0.49 -0.04 2.39 2.09 1xf5B1 GLN 39 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 1xf5B1 GLN 39 HE22 0.03 -0.14 -0.04 -0.04 7.69 7.49 1xf5B1 ALA 40 H 0.05 0.21 0.07 -0.55 8.40 8.18 1xf5B1 ALA 40 HA 0.01 0.19 0.68 -0.75 4.34 4.46 1xf5B1 ALA 40 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1xf5B1 PRO 41 HA 0.04 -0.06 0.38 -0.51 4.44 4.29 1xf5B1 PRO 41 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 1xf5B1 PRO 41 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1xf5B1 PRO 41 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 1xf5B1 PRO 41 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 1xf5B1 PRO 41 HD2 0.05 0.13 0.14 -0.04 3.68 3.95 1xf5B1 PRO 41 HD3 0.04 0.21 0.13 -0.04 3.65 3.99 1xf5B1 GLY 42 H 0.04 0.07 0.18 -0.55 8.43 8.17 1xf5B1 GLY 42 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1xf5B1 GLY 42 HA3 0.03 0.03 0.38 -0.51 4.01 3.95 1xf5B1 LYS 43 H 0.04 0.38 -0.12 -0.55 8.42 8.17 1xf5B1 LYS 43 HA 0.04 0.23 1.13 -0.75 4.32 4.97 1xf5B1 LYS 43 HB2 0.05 0.00 -0.08 -0.04 1.87 1.79 1xf5B1 LYS 43 HB3 0.05 -0.05 0.11 -0.04 1.79 1.86 1xf5B1 LYS 43 HG2 0.04 0.28 -0.40 -0.04 1.46 1.35 1xf5B1 LYS 43 HG3 0.04 -0.07 -0.10 -0.04 1.46 1.29 1xf5B1 LYS 43 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1xf5B1 LYS 43 HD3 0.04 0.09 0.07 -0.04 1.68 1.83 1xf5B1 LYS 43 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1xf5B1 LYS 43 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1xf5B1 GLY 44 H 0.04 -0.01 0.01 -0.55 8.43 7.93 1xf5B1 GLY 44 HA2 0.03 -0.06 0.39 -0.51 4.01 3.86 1xf5B1 GLY 44 HA3 0.05 0.22 0.68 -0.51 4.01 4.45 1xf5B1 LEU 45 H 0.06 0.06 0.16 -0.55 8.37 8.09 1xf5B1 LEU 45 HA 0.12 0.32 0.65 -0.75 4.35 4.69 1xf5B1 LEU 45 HB2 0.12 -0.03 0.04 -0.04 1.64 1.73 1xf5B1 LEU 45 HB3 0.16 -0.01 -0.04 -0.04 1.64 1.70 1xf5B1 LEU 45 HG -0.01 -0.09 0.06 -0.04 1.64 1.57 1xf5B1 LEU 45 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.81 1xf5B1 LEU 45 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.64 1xf5B1 ASN 46 H 0.17 0.49 0.32 -0.55 8.53 8.97 1xf5B1 ASN 46 HA 0.22 0.09 0.88 -0.75 4.76 5.20 1xf5B1 ASN 46 HB2 0.18 0.10 -0.15 -0.04 2.88 2.96 1xf5B1 ASN 46 HB3 0.21 0.00 0.06 -0.04 2.79 3.02 1xf5B1 ASN 46 HD21 0.27 -0.05 -0.01 -0.04 7.03 7.21 1xf5B1 ASN 46 HD22 0.20 0.04 0.04 -0.04 7.74 7.98 1xf5B1 TRP 47 H 0.41 0.15 0.14 -0.55 7.97 8.12 1xf5B1 TRP 47 HA 0.08 0.12 0.70 -0.75 4.62 4.76 1xf5B1 TRP 47 HB2 0.15 0.02 0.10 -0.04 3.23 3.47 1xf5B1 TRP 47 HB3 0.14 -0.01 0.15 -0.04 3.23 3.47 1xf5B1 TRP 47 HD1 0.16 0.03 -0.02 -0.04 7.22 7.35 1xf5B1 TRP 47 HE1 0.56 0.00 -0.10 -0.04 10.20 10.61 1xf5B1 TRP 47 HE3 0.14 -0.01 -0.10 -0.04 7.59 7.59 1xf5B1 TRP 47 HZ2 -0.08 0.01 -0.16 -0.04 7.44 7.16 1xf5B1 TRP 47 HZ3 0.16 -0.00 -0.12 -0.04 7.13 7.13 1xf5B1 TRP 47 HH2 0.33 0.03 -0.11 -0.04 7.19 7.39 1xf5B1 MET 48 H -0.39 0.65 0.46 -0.55 8.47 8.64 1xf5B1 MET 48 HA -0.70 0.11 0.74 -0.75 4.52 3.91 1xf5B1 MET 48 HB2 -0.27 0.07 0.02 -0.04 2.15 1.94 1xf5B1 MET 48 HB3 -0.60 -0.02 0.02 -0.04 2.03 1.38 1xf5B1 MET 48 HG2 -2.38 0.01 -0.11 -0.04 2.63 0.11 1xf5B1 MET 48 HG3 -0.51 0.04 -0.08 -0.04 2.56 1.98 1xf5B1 MET 48 HE3 -0.33 0.00 -0.12 -0.04 2.10 1.62 1xf5B1 GLY 49 H -1.66 0.12 0.20 -0.55 8.43 6.54 1xf5B1 GLY 49 HA2 -1.81 -0.03 0.30 -0.51 4.01 1.96 1xf5B1 GLY 49 HA3 -0.36 0.34 1.08 -0.51 4.01 4.56 1xf5B1 TRP 50 H -0.12 0.47 0.35 -0.55 7.97 8.13 1xf5B1 TRP 50 HA -0.37 0.23 1.03 -0.75 4.62 4.75 1xf5B1 TRP 50 HB2 -0.51 0.01 -0.13 -0.04 3.23 2.56 1xf5B1 TRP 50 HB3 -1.16 -0.04 -0.25 -0.04 3.23 1.74 1xf5B1 TRP 50 HD1 0.22 -0.08 -0.04 -0.04 7.22 7.28 1xf5B1 TRP 50 HE1 0.19 0.01 -0.08 -0.04 10.20 10.29 1xf5B1 TRP 50 HE3 -0.06 0.02 -0.38 -0.04 7.59 7.12 1xf5B1 TRP 50 HZ2 0.04 0.02 -0.07 -0.04 7.44 7.39 1xf5B1 TRP 50 HZ3 0.02 -0.09 -0.06 -0.04 7.13 6.96 1xf5B1 TRP 50 HH2 0.03 0.00 -0.05 -0.04 7.19 7.13 1xf5B1 VAL 51 H 0.13 0.62 0.25 -0.55 8.24 8.69 1xf5B1 VAL 51 HA -0.21 0.23 0.91 -0.75 4.13 4.30 1xf5B1 VAL 51 HB 0.13 -0.00 -0.16 -0.04 2.12 2.04 1xf5B1 VAL 51 HG13 0.13 0.03 0.01 -0.04 0.97 1.10 1xf5B1 VAL 51 HG23 0.06 0.03 -0.47 -0.04 0.95 0.53 1xf5B1 ASN 52 H -0.28 0.76 0.10 -0.55 8.53 8.56 1xf5B1 ASN 52 HA 0.31 0.03 0.51 -0.75 4.76 4.86 1xf5B1 ASN 52 HB2 -0.12 0.16 0.14 -0.04 2.88 3.02 1xf5B1 ASN 52 HB3 -0.07 -0.19 0.22 -0.04 2.79 2.71 1xf5B1 ASN 52 HD21 0.12 0.06 0.01 -0.04 7.03 7.18 1xf5B1 ASN 52 HD22 0.18 0.10 0.03 -0.04 7.74 8.00 1xf5B1 THR 53 H 0.06 0.20 0.13 -0.55 8.28 8.12 1xf5B1 THR 53 HA -0.03 0.15 0.45 -0.75 4.39 4.20 1xf5B1 THR 53 HB -0.48 -0.06 0.05 -0.04 4.32 3.78 1xf5B1 THR 53 HG23 -0.44 0.01 0.06 -0.04 1.22 0.81 1xf5B1 GLU 54 H 0.02 -0.08 -0.24 -0.55 8.60 7.76 1xf5B1 GLU 54 HA 0.01 0.26 1.02 -0.75 4.29 4.83 1xf5B1 GLU 54 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1xf5B1 GLU 54 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 1xf5B1 GLU 54 HG2 0.02 -0.12 -0.12 -0.04 2.34 2.08 1xf5B1 GLU 54 HG3 0.01 0.02 -0.22 -0.04 2.34 2.11 1xf5B1 THR 55 H 0.02 -0.09 -0.01 -0.55 8.28 7.65 1xf5B1 THR 55 HA 0.01 0.24 0.75 -0.75 4.39 4.64 1xf5B1 THR 55 HB 0.00 0.08 0.11 -0.04 4.32 4.47 1xf5B1 THR 55 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 1xf5B1 GLY 56 H 0.01 0.15 -0.16 -0.55 8.43 7.89 1xf5B1 GLY 56 HA2 0.04 0.10 0.21 -0.51 4.01 3.85 1xf5B1 GLY 56 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 1xf5B1 GLU 57 H -0.06 -0.12 -0.33 -0.55 8.60 7.54 1xf5B1 GLU 57 HA -0.07 0.24 0.58 -0.75 4.29 4.28 1xf5B1 GLU 57 HB2 -0.07 0.02 0.00 -0.04 2.09 2.01 1xf5B1 GLU 57 HB3 -0.16 -0.15 0.10 -0.04 1.99 1.73 1xf5B1 GLU 57 HG2 -0.20 0.23 -0.21 -0.04 2.34 2.12 1xf5B1 GLU 57 HG3 -0.08 0.03 0.03 -0.04 2.34 2.27 1xf5B1 PRO 58 HA -0.30 0.17 0.87 -0.51 4.44 4.67 1xf5B1 PRO 58 HB2 -0.59 -0.02 0.04 -0.04 2.28 1.67 1xf5B1 PRO 58 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1xf5B1 PRO 58 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.07 1xf5B1 PRO 58 HG3 0.05 0.08 0.15 -0.04 2.03 2.27 1xf5B1 PRO 58 HD2 -0.06 0.02 0.32 -0.04 3.68 3.92 1xf5B1 PRO 58 HD3 -0.02 0.42 0.36 -0.04 3.65 4.36 1xf5B1 THR 59 H -0.58 0.68 0.34 -0.55 8.28 8.17 1xf5B1 THR 59 HA -0.28 0.13 0.78 -0.75 4.39 4.27 1xf5B1 THR 59 HB -0.90 -0.13 0.13 -0.04 4.32 3.38 1xf5B1 THR 59 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 1xf5B1 TYR 60 H 0.03 0.17 0.11 -0.55 8.29 8.05 1xf5B1 TYR 60 HA -0.13 0.26 1.12 -0.75 4.56 5.05 1xf5B1 TYR 60 HB2 -0.08 -0.06 -0.05 -0.04 3.06 2.83 1xf5B1 TYR 60 HB3 -0.10 0.13 -0.14 -0.04 2.98 2.84 1xf5B1 TYR 60 HD2 -0.43 0.02 -0.07 -0.04 7.15 6.63 1xf5B1 TYR 60 HE2 -0.88 -0.03 -0.17 -0.04 6.85 5.73 1xf5B1 ALA 61 H -0.00 0.59 0.16 -0.55 8.40 8.60 1xf5B1 ALA 61 HA 0.24 0.04 0.49 -0.75 4.34 4.37 1xf5B1 ALA 61 HB3 0.23 -0.01 0.01 -0.04 1.41 1.60 1xf5B1 ASP 62 H 0.17 0.14 0.15 -0.55 8.40 8.32 1xf5B1 ASP 62 HA 0.09 0.09 0.33 -0.75 4.63 4.39 1xf5B1 ASP 62 HB2 0.10 -0.06 0.16 -0.04 2.71 2.87 1xf5B1 ASP 62 HB3 0.06 0.06 0.03 -0.04 2.70 2.81 1xf5B1 ASP 63 H 0.10 0.06 -0.17 -0.55 8.40 7.84 1xf5B1 ASP 63 HA -0.08 0.06 0.32 -0.75 4.63 4.18 1xf5B1 ASP 63 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 1xf5B1 ASP 63 HB3 -0.50 0.05 -0.01 -0.04 2.70 2.21 1xf5B1 PHE 64 H 0.19 0.61 -0.52 -0.55 8.34 8.07 1xf5B1 PHE 64 HA 0.08 0.19 0.94 -0.75 4.62 5.08 1xf5B1 PHE 64 HB2 -0.11 0.09 0.11 -0.04 3.15 3.20 1xf5B1 PHE 64 HB3 -0.49 -0.07 0.16 -0.04 3.06 2.61 1xf5B1 PHE 64 HD2 -1.27 -0.03 -0.07 -0.04 7.28 5.88 1xf5B1 PHE 64 HE2 -0.10 0.01 -0.14 -0.04 7.38 7.11 1xf5B1 PHE 64 HZ -0.02 0.00 -0.14 -0.04 7.32 7.13 1xf5B1 LYS 65 H 0.05 0.64 -0.02 -0.55 8.42 8.54 1xf5B1 LYS 65 HA -0.18 0.05 0.63 -0.75 4.32 4.07 1xf5B1 LYS 65 HB2 0.01 0.11 0.23 -0.04 1.87 2.18 1xf5B1 LYS 65 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.68 1xf5B1 LYS 65 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.34 1xf5B1 LYS 65 HG3 0.09 0.07 -0.29 -0.04 1.46 1.29 1xf5B1 LYS 65 HD2 0.04 -0.04 0.02 -0.04 1.69 1.68 1xf5B1 LYS 65 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1xf5B1 LYS 65 HE2 0.10 -0.00 -0.02 -0.04 2.99 3.03 1xf5B1 LYS 65 HE3 0.11 -0.02 -0.11 -0.04 2.99 2.92 1xf5B1 GLY 66 H -0.25 0.27 0.11 -0.55 8.43 8.01 1xf5B1 GLY 66 HA2 -0.12 0.00 0.33 -0.51 4.01 3.71 1xf5B1 GLY 66 HA3 -0.08 0.18 0.86 -0.51 4.01 4.46 1xf5B1 ARG 67 H -0.17 0.19 -0.04 -0.55 8.46 7.90 1xf5B1 ARG 67 HA -0.24 0.12 0.56 -0.75 4.34 4.02 1xf5B1 ARG 67 HB2 -0.76 -0.01 0.01 -0.04 1.90 1.09 1xf5B1 ARG 67 HB3 -0.38 0.21 0.18 -0.04 1.80 1.78 1xf5B1 ARG 67 HG2 -0.17 -0.06 -0.05 -0.04 1.67 1.35 1xf5B1 ARG 67 HG3 -0.18 -0.04 0.03 -0.04 1.67 1.44 1xf5B1 ARG 67 HD2 -0.18 0.25 0.12 -0.04 3.22 3.37 1xf5B1 ARG 67 HD3 -0.12 -0.11 0.04 -0.04 3.22 2.99 1xf5B1 PHE 68 H -0.10 0.09 -0.21 -0.55 8.34 7.57 1xf5B1 PHE 68 HA -0.14 0.28 1.00 -0.75 4.62 5.01 1xf5B1 PHE 68 HB2 -0.15 0.27 0.15 -0.04 3.15 3.37 1xf5B1 PHE 68 HB3 -0.10 -0.04 -0.02 -0.04 3.06 2.86 1xf5B1 PHE 68 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 1xf5B1 PHE 68 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 1xf5B1 PHE 68 HZ 0.18 0.00 -0.07 -0.04 7.32 7.39 1xf5B1 ALA 69 H -0.03 0.52 0.31 -0.55 8.40 8.65 1xf5B1 ALA 69 HA -0.10 0.10 0.80 -0.75 4.34 4.38 1xf5B1 ALA 69 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 1xf5B1 PHE 70 H 0.14 0.18 0.13 -0.55 8.34 8.24 1xf5B1 PHE 70 HA -0.06 0.31 0.92 -0.75 4.62 5.04 1xf5B1 PHE 70 HB2 -0.10 -0.05 0.05 -0.04 3.15 3.01 1xf5B1 PHE 70 HB3 0.07 0.03 -0.04 -0.04 3.06 3.08 1xf5B1 PHE 70 HD2 -0.41 0.08 -0.26 -0.04 7.28 6.65 1xf5B1 PHE 70 HE2 -0.42 0.01 -0.22 -0.04 7.38 6.70 1xf5B1 PHE 70 HZ -0.26 -0.00 -0.39 -0.04 7.32 6.63 1xf5B1 SER 71 H 0.28 0.52 0.29 -0.55 8.46 9.01 1xf5B1 SER 71 HA 0.17 0.18 0.73 -0.75 4.49 4.82 1xf5B1 SER 71 HB2 0.12 -0.01 0.11 -0.04 3.95 4.12 1xf5B1 SER 71 HB3 0.10 0.05 -0.26 -0.04 3.93 3.78 1xf5B1 LEU 72 H 0.18 0.18 0.17 -0.55 8.37 8.36 1xf5B1 LEU 72 HA 0.27 0.29 1.05 -0.75 4.35 5.22 1xf5B1 LEU 72 HB2 0.17 -0.01 0.02 -0.04 1.64 1.78 1xf5B1 LEU 72 HB3 0.28 -0.14 0.15 -0.04 1.64 1.89 1xf5B1 LEU 72 HG 0.18 -0.03 -0.31 -0.04 1.64 1.43 1xf5B1 LEU 72 HD13 0.13 0.04 -0.06 -0.04 0.93 0.99 1xf5B1 LEU 72 HD23 0.30 0.04 -0.13 -0.04 0.89 1.06 1xf5B1 GLU 73 H 0.14 0.28 0.01 -0.55 8.60 8.48 1xf5B1 GLU 73 HA 0.11 0.10 0.43 -0.75 4.29 4.17 1xf5B1 GLU 73 HB2 0.29 0.19 0.03 -0.04 2.09 2.55 1xf5B1 GLU 73 HB3 0.12 0.04 0.02 -0.04 1.99 2.14 1xf5B1 GLU 73 HG2 0.02 -0.20 0.11 -0.04 2.34 2.23 1xf5B1 GLU 73 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 1xf5B1 THR 74 H 0.12 0.24 0.11 -0.55 8.28 8.20 1xf5B1 THR 74 HA 0.15 0.06 0.42 -0.75 4.39 4.26 1xf5B1 THR 74 HB 0.09 -0.01 0.10 -0.04 4.32 4.46 1xf5B1 THR 74 HG23 0.15 0.02 -0.06 -0.04 1.22 1.29 1xf5B1 SER 75 H 0.03 0.07 -0.27 -0.55 8.46 7.75 1xf5B1 SER 75 HA 0.00 0.07 0.39 -0.75 4.49 4.19 1xf5B1 SER 75 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1xf5B1 SER 75 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1xf5B1 ALA 76 H -0.06 0.49 -0.24 -0.55 8.40 8.05 1xf5B1 ALA 76 HA -0.08 0.19 0.80 -0.75 4.34 4.50 1xf5B1 ALA 76 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.38 1xf5B1 SER 77 H -0.26 0.43 -0.22 -0.55 8.46 7.87 1xf5B1 SER 77 HA -1.18 -0.07 0.36 -0.75 4.49 2.85 1xf5B1 SER 77 HB2 -0.27 0.27 0.05 -0.04 3.95 3.96 1xf5B1 SER 77 HB3 -0.39 -0.09 0.28 -0.04 3.93 3.70 1xf5B1 THR 78 H -0.53 0.16 -0.25 -0.55 8.28 7.10 1xf5B1 THR 78 HA -0.39 0.30 1.14 -0.75 4.39 4.69 1xf5B1 THR 78 HB -0.26 -0.10 -0.11 -0.04 4.32 3.81 1xf5B1 THR 78 HG23 -0.56 -0.00 -0.31 -0.04 1.22 0.31 1xf5B1 ALA 79 H -0.12 0.66 0.33 -0.55 8.40 8.72 1xf5B1 ALA 79 HA 0.20 0.16 0.95 -0.75 4.34 4.89 1xf5B1 ALA 79 HB3 0.27 0.00 0.06 -0.04 1.41 1.71 1xf5B1 TYR 80 H 0.35 0.77 0.36 -0.55 8.29 9.22 1xf5B1 TYR 80 HA 0.22 0.33 1.08 -0.75 4.56 5.44 1xf5B1 TYR 80 HB2 0.09 -0.06 -0.12 -0.04 3.06 2.93 1xf5B1 TYR 80 HB3 0.03 -0.00 -0.14 -0.04 2.98 2.82 1xf5B1 TYR 80 HD2 0.07 0.03 -0.46 -0.04 7.15 6.75 1xf5B1 TYR 80 HE2 0.03 -0.01 -0.25 -0.04 6.85 6.58 1xf5B1 LEU 81 H 0.01 0.49 0.23 -0.55 8.37 8.56 1xf5B1 LEU 81 HA -0.30 0.25 0.93 -0.75 4.35 4.48 1xf5B1 LEU 81 HB2 -2.55 0.01 -0.12 -0.04 1.64 -1.06 1xf5B1 LEU 81 HB3 -0.96 -0.00 0.07 -0.04 1.64 0.70 1xf5B1 LEU 81 HG -0.40 -0.03 -0.42 -0.04 1.64 0.76 1xf5B1 LEU 81 HD13 -0.20 0.02 -0.13 -0.04 0.93 0.58 1xf5B1 LEU 81 HD23 -0.56 -0.01 -0.15 -0.04 0.89 0.13 1xf5B1 GLN 82 H -0.06 0.73 0.32 -0.55 8.47 8.91 1xf5B1 GLN 82 HA -0.10 0.37 1.29 -0.75 4.36 5.16 1xf5B1 GLN 82 HB2 -0.06 -0.08 -0.07 -0.04 2.15 1.90 1xf5B1 GLN 82 HB3 -0.06 -0.01 0.09 -0.04 2.02 1.99 1xf5B1 GLN 82 HG2 -0.10 -0.01 -0.33 -0.04 2.40 1.91 1xf5B1 GLN 82 HG3 -0.09 0.15 -0.09 -0.04 2.39 2.32 1xf5B1 GLN 82 HE21 -0.08 -0.02 -0.12 -0.04 6.97 6.71 1xf5B1 GLN 82 HE22 -0.09 -0.02 -0.15 -0.04 7.69 7.40 1xf5B1 ILE 83 H -0.13 0.56 0.35 -0.55 8.25 8.47 1xf5B1 ILE 83 HA -0.29 0.25 1.04 -0.75 4.18 4.42 1xf5B1 ILE 83 HB -0.16 -0.09 -0.14 -0.04 1.89 1.46 1xf5B1 ILE 83 HG12 -0.14 -0.04 -0.08 -0.04 1.49 1.20 1xf5B1 ILE 83 HG13 0.01 0.02 -0.11 -0.04 1.21 1.09 1xf5B1 ILE 83 HG23 -0.71 0.03 -0.12 -0.04 0.93 0.08 1xf5B1 ILE 83 HD13 -0.20 0.00 -0.27 -0.04 0.88 0.37 1xf5B1 ASN 84 H -0.30 0.64 0.27 -0.55 8.53 8.58 1xf5B1 ASN 84 HA -0.13 0.09 0.81 -0.75 4.76 4.78 1xf5B1 ASN 84 HB2 -0.17 0.06 0.07 -0.04 2.88 2.81 1xf5B1 ASN 84 HB3 -0.12 -0.04 0.03 -0.04 2.79 2.62 1xf5B1 ASN 84 HD21 -0.11 -0.04 -0.17 -0.04 7.03 6.67 1xf5B1 ASN 84 HD22 -0.15 0.13 -0.10 -0.04 7.74 7.58 1xf5B1 SER 85 H -0.09 0.16 -0.03 -0.55 8.46 7.95 1xf5B1 SER 85 HA -0.07 0.05 0.27 -0.75 4.49 3.99 1xf5B1 SER 85 HB2 -0.12 0.12 0.03 -0.04 3.95 3.94 1xf5B1 SER 85 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.89 1xf5B1 LEU 86 H -0.06 0.49 -0.12 -0.55 8.37 8.13 1xf5B1 LEU 86 HA -0.07 0.08 0.29 -0.75 4.35 3.90 1xf5B1 LEU 86 HB2 -0.02 -0.09 0.02 -0.04 1.64 1.51 1xf5B1 LEU 86 HB3 0.00 0.01 -0.25 -0.04 1.64 1.36 1xf5B1 LEU 86 HG -0.07 0.14 -0.24 -0.04 1.64 1.43 1xf5B1 LEU 86 HD13 -0.02 -0.04 -0.41 -0.04 0.93 0.41 1xf5B1 LEU 86 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1xf5B1 LYS 87 H 0.00 0.18 0.16 -0.55 8.42 8.21 1xf5B1 LYS 87 HA 0.01 0.16 0.80 -0.75 4.32 4.53 1xf5B1 LYS 87 HB2 0.03 0.03 0.07 -0.04 1.87 1.97 1xf5B1 LYS 87 HB3 0.03 -0.14 0.08 -0.04 1.79 1.72 1xf5B1 LYS 87 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 1xf5B1 LYS 87 HG3 -0.03 0.21 -0.03 -0.04 1.46 1.57 1xf5B1 LYS 87 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 1xf5B1 LYS 87 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1xf5B1 LYS 87 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1xf5B1 LYS 87 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.90 1xf5B1 ASN 88 H 0.03 0.19 0.16 -0.55 8.53 8.37 1xf5B1 ASN 88 HA 0.06 0.15 0.41 -0.75 4.76 4.62 1xf5B1 ASN 88 HB2 0.03 -0.05 0.16 -0.04 2.88 2.99 1xf5B1 ASN 88 HB3 0.05 0.06 0.05 -0.04 2.79 2.91 1xf5B1 ASN 88 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 1xf5B1 ASN 88 HD22 0.02 -0.00 0.06 -0.04 7.74 7.77 1xf5B1 GLU 89 H 0.05 0.02 -0.23 -0.55 8.60 7.89 1xf5B1 GLU 89 HA 0.07 0.15 0.44 -0.75 4.29 4.20 1xf5B1 GLU 89 HB2 0.05 -0.03 0.00 -0.04 2.09 2.07 1xf5B1 GLU 89 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 1xf5B1 GLU 89 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 1xf5B1 GLU 89 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1xf5B1 ASP 90 H 0.10 0.50 -0.60 -0.55 8.40 7.86 1xf5B1 ASP 90 HA 0.26 0.11 0.54 -0.75 4.63 4.78 1xf5B1 ASP 90 HB2 0.13 0.13 0.01 -0.04 2.71 2.94 1xf5B1 ASP 90 HB3 0.27 -0.01 -0.02 -0.04 2.70 2.90 1xf5B1 THR 91 H 0.12 0.29 -0.19 -0.55 8.28 7.94 1xf5B1 THR 91 HA 0.14 0.26 0.52 -0.75 4.39 4.55 1xf5B1 THR 91 HB 0.09 0.00 0.21 -0.04 4.32 4.58 1xf5B1 THR 91 HG23 0.08 -0.00 0.01 -0.04 1.22 1.26 1xf5B1 ALA 92 H 0.11 0.47 0.47 -0.55 8.40 8.91 1xf5B1 ALA 92 HA -0.01 -0.01 0.46 -0.75 4.34 4.03 1xf5B1 ALA 92 HB3 -0.18 0.05 -0.21 -0.04 1.41 1.04 1xf5B1 THR 93 H -0.15 0.59 0.29 -0.55 8.28 8.47 1xf5B1 THR 93 HA -0.06 0.23 1.13 -0.75 4.39 4.94 1xf5B1 THR 93 HB -0.26 0.02 -0.23 -0.04 4.32 3.81 1xf5B1 THR 93 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1xf5B1 TYR 94 H 0.14 0.98 0.38 -0.55 8.29 9.24 1xf5B1 TYR 94 HA 0.10 0.22 1.06 -0.75 4.56 5.20 1xf5B1 TYR 94 HB2 0.13 -0.01 0.10 -0.04 3.06 3.24 1xf5B1 TYR 94 HB3 0.25 -0.01 -0.05 -0.04 2.98 3.14 1xf5B1 TYR 94 HD2 0.05 0.04 -0.11 -0.04 7.15 7.09 1xf5B1 TYR 94 HE2 0.11 0.03 -0.11 -0.04 6.85 6.84 1xf5B1 PHE 95 H 0.42 0.95 0.43 -0.55 8.34 9.58 1xf5B1 PHE 95 HA 0.17 0.07 0.97 -0.75 4.62 5.08 1xf5B1 PHE 95 HB2 0.29 -0.05 0.01 -0.04 3.15 3.37 1xf5B1 PHE 95 HB3 0.36 0.02 -0.04 -0.04 3.06 3.36 1xf5B1 PHE 95 HD2 0.16 0.15 -0.18 -0.04 7.28 7.36 1xf5B1 PHE 95 HE2 0.00 0.06 -0.21 -0.04 7.38 7.19 1xf5B1 PHE 95 HZ -0.03 -0.01 -0.12 -0.04 7.32 7.12 1xf5B1 CYS 96 H 0.02 0.13 0.22 -0.55 8.50 8.33 1xf5B1 CYS 96 HA -0.86 0.39 1.02 -0.75 4.58 4.38 1xf5B1 CYS 96 HB2 -1.00 0.07 0.02 -0.04 2.97 2.01 1xf5B1 CYS 96 HB3 -1.86 0.03 -0.06 -0.04 2.97 1.03 1xf5B1 ALA 97 H -0.60 0.53 0.22 -0.55 8.40 8.01 1xf5B1 ALA 97 HA -0.52 0.26 0.99 -0.75 4.34 4.32 1xf5B1 ALA 97 HB3 -1.74 -0.01 -0.13 -0.04 1.41 -0.51 1xf5B1 ARG 98 H -0.35 0.54 0.28 -0.55 8.46 8.38 1xf5B1 ARG 98 HA -0.11 0.22 0.80 -0.75 4.34 4.50 1xf5B1 ARG 98 HB2 -0.27 0.04 0.02 -0.04 1.90 1.65 1xf5B1 ARG 98 HB3 -0.39 -0.18 0.10 -0.04 1.80 1.30 1xf5B1 ARG 98 HG2 -0.39 0.06 -0.13 -0.04 1.67 1.17 1xf5B1 ARG 98 HG3 -0.09 0.08 -0.05 -0.04 1.67 1.57 1xf5B1 ARG 98 HD2 -1.05 -0.00 -0.12 -0.04 3.22 2.02 1xf5B1 ARG 98 HD3 -1.24 0.02 -0.11 -0.04 3.22 1.85 1xf5B1 PHE 99 H 0.05 0.61 0.28 -0.55 8.34 8.73 1xf5B1 PHE 99 HA -0.44 0.21 0.88 -0.75 4.62 4.52 1xf5B1 PHE 99 HB2 -0.77 -0.02 -0.14 -0.04 3.15 2.18 1xf5B1 PHE 99 HB3 -0.22 -0.01 0.05 -0.04 3.06 2.85 1xf5B1 PHE 99 HD2 -1.00 -0.06 -0.28 -0.04 7.28 5.90 1xf5B1 PHE 99 HE2 -0.57 0.05 -0.25 -0.04 7.38 6.56 1xf5B1 PHE 99 HZ -0.37 0.06 -0.07 -0.04 7.32 6.90 1xf5B1 LEU 100 H -1.16 0.44 0.30 -0.55 8.37 7.40 1xf5B1 LEU 100 HA -0.23 0.25 0.97 -0.75 4.35 4.59 1xf5B1 LEU 100 HB2 -0.93 -0.04 0.06 -0.04 1.64 0.69 1xf5B1 LEU 100 HB3 -0.40 -0.09 0.16 -0.04 1.64 1.27 1xf5B1 LEU 100 HG -0.73 0.01 -0.08 -0.04 1.64 0.80 1xf5B1 LEU 100 HD13 -0.69 0.02 -0.04 -0.04 0.93 0.17 1xf5B1 LEU 100 HD23 -0.50 0.04 -0.08 -0.04 0.89 0.31 1xf5B1 LEU 101 H -0.17 0.22 0.20 -0.55 8.37 8.07 1xf5B1 LEU 101 HA -0.16 0.13 0.45 -0.75 4.35 4.01 1xf5B1 LEU 101 HB2 -0.08 -0.01 0.19 -0.04 1.64 1.70 1xf5B1 LEU 101 HB3 -0.09 0.05 -0.02 -0.04 1.64 1.54 1xf5B1 LEU 101 HG -0.04 0.02 0.06 -0.04 1.64 1.64 1xf5B1 LEU 101 HD13 -0.05 0.01 0.09 -0.04 0.93 0.94 1xf5B1 LEU 101 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1xf5B1 ARG 102 H -0.33 0.00 -0.32 -0.55 8.46 7.26 1xf5B1 ARG 102 HA -0.11 0.17 0.53 -0.75 4.34 4.18 1xf5B1 ARG 102 HB2 -0.10 -0.06 0.01 -0.04 1.90 1.71 1xf5B1 ARG 102 HB3 0.07 0.06 0.09 -0.04 1.80 1.98 1xf5B1 ARG 102 HG2 -0.03 0.06 0.00 -0.04 1.67 1.66 1xf5B1 ARG 102 HG3 -0.07 -0.08 -0.05 -0.04 1.67 1.43 1xf5B1 ARG 102 HD2 0.05 0.03 -0.01 -0.04 3.22 3.26 1xf5B1 ARG 102 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1xf5B1 GLN 103 H -0.61 0.31 -0.73 -0.55 8.47 6.89 1xf5B1 GLN 103 HA -1.20 0.09 0.26 -0.75 4.36 2.76 1xf5B1 GLN 103 HB2 -0.11 0.18 -0.00 -0.04 2.15 2.18 1xf5B1 GLN 103 HB3 -0.02 -0.05 0.16 -0.04 2.02 2.07 1xf5B1 GLN 103 HG2 -0.12 0.08 -0.29 -0.04 2.40 2.04 1xf5B1 GLN 103 HG3 -0.05 -0.03 -0.07 -0.04 2.39 2.20 1xf5B1 GLN 103 HE21 0.06 -0.08 0.01 -0.04 6.97 6.91 1xf5B1 GLN 103 HE22 -0.12 0.33 0.04 -0.04 7.69 7.91 1xf5B1 TYR 104 H -1.08 0.06 -0.00 -0.55 8.29 6.72 1xf5B1 TYR 104 HA -0.47 0.18 0.65 -0.75 4.56 4.17 1xf5B1 TYR 104 HB2 -0.16 0.01 0.05 -0.04 3.06 2.91 1xf5B1 TYR 104 HB3 -0.23 0.13 -0.26 -0.04 2.98 2.58 1xf5B1 TYR 104 HD2 -0.17 0.16 -0.40 -0.04 7.15 6.70 1xf5B1 TYR 104 HE2 -0.13 0.03 -0.14 -0.04 6.85 6.58 1xf5B1 PHE 105 H 0.04 0.18 0.07 -0.55 8.34 8.08 1xf5B1 PHE 105 HA -0.33 0.25 0.93 -0.75 4.62 4.72 1xf5B1 PHE 105 HB2 0.09 0.00 0.06 -0.04 3.15 3.26 1xf5B1 PHE 105 HB3 -0.94 0.05 -0.11 -0.04 3.06 2.03 1xf5B1 PHE 105 HD2 -0.11 0.07 -0.31 -0.04 7.28 6.89 1xf5B1 PHE 105 HE2 -0.57 -0.00 -0.16 -0.04 7.38 6.61 1xf5B1 PHE 105 HZ -0.07 -0.01 -0.14 -0.04 7.32 7.06 1xf5B1 ASP 106 H -0.28 0.45 0.28 -0.55 8.40 8.30 1xf5B1 ASP 106 HA 0.03 0.05 0.40 -0.75 4.63 4.35 1xf5B1 ASP 106 HB2 -0.47 -0.04 0.02 -0.04 2.71 2.18 1xf5B1 ASP 106 HB3 -0.37 -0.05 0.06 -0.04 2.70 2.30 1xf5B1 VAL 107 H -0.21 0.13 0.17 -0.55 8.24 7.78 1xf5B1 VAL 107 HA 0.16 0.23 0.80 -0.75 4.13 4.56 1xf5B1 VAL 107 HB -0.07 0.07 -0.13 -0.04 2.12 1.95 1xf5B1 VAL 107 HG13 -0.23 -0.04 -0.12 -0.04 0.97 0.54 1xf5B1 VAL 107 HG23 0.04 0.04 -0.12 -0.04 0.95 0.86 1xf5B1 TRP 108 H 0.31 0.27 0.18 -0.55 7.97 8.18 1xf5B1 TRP 108 HA -0.08 0.19 1.09 -0.75 4.62 5.08 1xf5B1 TRP 108 HB2 -0.05 0.02 -0.00 -0.04 3.23 3.15 1xf5B1 TRP 108 HB3 -0.05 0.08 0.08 -0.04 3.23 3.30 1xf5B1 TRP 108 HD1 -0.03 -0.06 -0.41 -0.04 7.22 6.68 1xf5B1 TRP 108 HE1 0.07 0.15 -0.17 -0.04 10.20 10.20 1xf5B1 TRP 108 HE3 -0.30 0.03 -0.15 -0.04 7.59 7.14 1xf5B1 TRP 108 HZ2 0.16 -0.02 -0.07 -0.04 7.44 7.46 1xf5B1 TRP 108 HZ3 -0.34 -0.02 -0.16 -0.04 7.13 6.57 1xf5B1 TRP 108 HH2 -0.15 -0.03 -0.12 -0.04 7.19 6.85 1xf5B1 GLY 109 H 0.22 0.37 0.33 -0.55 8.43 8.79 1xf5B1 GLY 109 HA2 0.11 0.36 0.81 -0.51 4.01 4.78 1xf5B1 GLY 109 HA3 0.11 -0.07 0.38 -0.51 4.01 3.91 1xf5B1 ALA 110 H 0.10 0.18 0.23 -0.55 8.40 8.37 1xf5B1 ALA 110 HA 0.17 0.07 0.44 -0.75 4.34 4.27 1xf5B1 ALA 110 HB3 0.06 0.01 0.15 -0.04 1.41 1.60 1xf5B1 GLY 111 H 0.13 -0.18 -0.55 -0.55 8.43 7.28 1xf5B1 GLY 111 HA2 -0.24 0.09 0.34 -0.51 4.01 3.69 1xf5B1 GLY 111 HA3 -0.77 0.10 0.41 -0.51 4.01 3.25 1xf5B1 THR 112 H -0.06 0.76 0.30 -0.55 8.28 8.73 1xf5B1 THR 112 HA 0.00 0.23 0.82 -0.75 4.39 4.70 1xf5B1 THR 112 HB 0.16 -0.09 0.12 -0.04 4.32 4.47 1xf5B1 THR 112 HG23 0.07 0.03 -0.24 -0.04 1.22 1.03 1xf5B1 THR 113 H -0.00 0.20 0.11 -0.55 8.28 8.04 1xf5B1 THR 113 HA 0.04 0.23 1.24 -0.75 4.39 5.15 1xf5B1 THR 113 HB -0.01 0.02 -0.08 -0.04 4.32 4.21 1xf5B1 THR 113 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1xf5B1 VAL 114 H 0.16 0.77 0.42 -0.55 8.24 9.03 1xf5B1 VAL 114 HA 0.06 0.25 1.10 -0.75 4.13 4.79 1xf5B1 VAL 114 HB 0.06 -0.03 -0.04 -0.04 2.12 2.08 1xf5B1 VAL 114 HG13 0.20 0.03 -0.18 -0.04 0.97 0.98 1xf5B1 VAL 114 HG23 0.16 -0.01 -0.25 -0.04 0.95 0.81 1xf5B1 THR 115 H 0.04 0.81 0.39 -0.55 8.28 8.97 1xf5B1 THR 115 HA 0.08 0.10 0.99 -0.75 4.39 4.80 1xf5B1 THR 115 HB 0.01 0.02 0.18 -0.04 4.32 4.49 1xf5B1 THR 115 HG23 0.10 -0.02 -0.17 -0.04 1.22 1.09 1xf5B1 VAL 116 H 0.10 0.19 0.16 -0.55 8.24 8.14 1xf5B1 VAL 116 HA 0.07 0.38 0.78 -0.75 4.13 4.61 1xf5B1 VAL 116 HB 0.08 -0.04 0.16 -0.04 2.12 2.27 1xf5B1 VAL 116 HG13 0.04 -0.04 -0.63 -0.04 0.97 0.31 1xf5B1 VAL 116 HG23 0.08 0.05 -0.24 -0.04 0.95 0.80 1xf5B1 SER 117 H 0.10 0.95 0.32 -0.55 8.46 9.28 1xf5B1 SER 117 HA 0.08 -0.00 0.54 -0.75 4.49 4.36 1xf5B1 SER 117 HB2 0.23 0.14 -0.22 -0.04 3.95 4.07 1xf5B1 SER 117 HB3 0.35 0.08 -0.23 -0.04 3.93 4.09 1xf5B1 SER 118 H 0.01 0.08 0.17 -0.55 8.46 8.17 1xf5B1 SER 118 HA 0.02 0.22 0.81 -0.75 4.49 4.78 1xf5B1 SER 118 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 1xf5B1 SER 118 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1xf5B1 ALA 119 H -0.10 -0.08 -0.07 -0.55 8.40 7.61 1xf5B1 ALA 119 HA -0.20 0.02 0.41 -0.75 4.34 3.82 1xf5B1 ALA 119 HB3 -0.87 0.02 0.03 -0.04 1.41 0.55 1xf5B1 LYS 120 H -0.13 0.04 0.12 -0.55 8.42 7.90 1xf5B1 LYS 120 HA 0.04 0.08 0.46 -0.75 4.32 4.15 1xf5B1 LYS 120 HB2 0.03 0.12 -0.00 -0.04 1.87 1.98 1xf5B1 LYS 120 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 1xf5B1 LYS 120 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.37 1xf5B1 LYS 120 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1xf5B1 LYS 120 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1xf5B1 LYS 120 HD3 0.03 0.14 -0.17 -0.04 1.68 1.63 1xf5B1 LYS 120 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1xf5B1 LYS 120 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1xf5B1 THR 121 H 0.12 0.07 0.13 -0.55 8.28 8.05 1xf5B1 THR 121 HA 0.37 0.16 0.35 -0.75 4.39 4.51 1xf5B1 THR 121 HB 0.11 -0.08 0.12 -0.04 4.32 4.44 1xf5B1 THR 121 HG23 0.15 0.07 -0.19 -0.04 1.22 1.21 1xf5B1 THR 122 H 0.32 0.50 0.31 -0.55 8.28 8.86 1xf5B1 THR 122 HA 0.12 0.13 0.76 -0.75 4.39 4.65 1xf5B1 THR 122 HB 0.08 -0.02 -0.06 -0.04 4.32 4.28 1xf5B1 THR 122 HG23 0.14 0.01 -0.18 -0.04 1.22 1.15 1xf5B1 PRO 123 HA 0.07 0.02 0.46 -0.51 4.44 4.49 1xf5B1 PRO 123 HB2 0.03 0.08 -0.03 -0.04 2.28 2.32 1xf5B1 PRO 123 HB3 0.09 0.00 0.07 -0.04 2.02 2.14 1xf5B1 PRO 123 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 1xf5B1 PRO 123 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 1xf5B1 PRO 123 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 1xf5B1 PRO 123 HD3 0.09 0.14 0.14 -0.04 3.65 3.98 1xf5B1 PRO 124 HA 0.03 0.28 0.24 -0.51 4.44 4.49 1xf5B1 PRO 124 HB2 -0.18 0.00 -0.24 -0.04 2.28 1.82 1xf5B1 PRO 124 HB3 -0.35 -0.03 -0.16 -0.04 2.02 1.43 1xf5B1 PRO 124 HG2 -0.16 -0.00 -0.14 -0.04 2.03 1.69 1xf5B1 PRO 124 HG3 -0.35 -0.01 -0.16 -0.04 2.03 1.48 1xf5B1 PRO 124 HD2 -0.07 0.05 0.12 -0.04 3.68 3.74 1xf5B1 PRO 124 HD3 -0.65 0.12 0.10 -0.04 3.65 3.19 1xf5B1 SER 125 H -0.07 0.74 0.30 -0.55 8.46 8.89 1xf5B1 SER 125 HA -0.17 0.10 0.73 -0.75 4.49 4.38 1xf5B1 SER 125 HB2 -0.20 -0.01 0.16 -0.04 3.95 3.86 1xf5B1 SER 125 HB3 -0.47 -0.05 0.02 -0.04 3.93 3.38 1xf5B1 VAL 126 H -0.30 0.20 0.09 -0.55 8.24 7.69 1xf5B1 VAL 126 HA -0.28 0.34 1.17 -0.75 4.13 4.61 1xf5B1 VAL 126 HB -0.14 -0.04 0.08 -0.04 2.12 1.98 1xf5B1 VAL 126 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.53 1xf5B1 VAL 126 HG23 -0.16 0.01 -0.29 -0.04 0.95 0.47 1xf5B1 TYR 127 H -0.12 0.84 0.34 -0.55 8.29 8.80 1xf5B1 TYR 127 HA 0.02 0.25 1.06 -0.75 4.56 5.14 1xf5B1 TYR 127 HB2 0.03 -0.07 0.07 -0.04 3.06 3.05 1xf5B1 TYR 127 HB3 0.03 0.07 0.02 -0.04 2.98 3.06 1xf5B1 TYR 127 HD2 0.02 0.03 -0.07 -0.04 7.15 7.09 1xf5B1 TYR 127 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 1xf5B1 PRO 128 HA 0.12 0.09 0.58 -0.51 4.44 4.71 1xf5B1 PRO 128 HB2 0.13 -0.02 0.04 -0.04 2.28 2.38 1xf5B1 PRO 128 HB3 0.11 0.07 0.02 -0.04 2.02 2.17 1xf5B1 PRO 128 HG2 0.11 0.00 0.22 -0.04 2.03 2.33 1xf5B1 PRO 128 HG3 0.11 0.07 0.14 -0.04 2.03 2.30 1xf5B1 PRO 128 HD2 0.22 0.08 0.29 -0.04 3.68 4.22 1xf5B1 PRO 128 HD3 0.13 0.19 0.22 -0.04 3.65 4.15 1xf5B1 LEU 129 H 0.14 0.63 0.20 -0.55 8.37 8.79 1xf5B1 LEU 129 HA 0.07 0.18 0.84 -0.75 4.35 4.69 1xf5B1 LEU 129 HB2 0.10 -0.17 -0.04 -0.04 1.64 1.49 1xf5B1 LEU 129 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 1xf5B1 LEU 129 HG 0.12 0.02 -0.35 -0.04 1.64 1.39 1xf5B1 LEU 129 HD13 0.09 -0.02 -0.21 -0.04 0.93 0.76 1xf5B1 LEU 129 HD23 0.08 0.03 -0.19 -0.04 0.89 0.77 1xf5B1 ALA 130 H 0.07 0.25 -0.03 -0.55 8.40 8.14 1xf5B1 ALA 130 HA -0.08 0.14 0.75 -0.75 4.34 4.39 1xf5B1 ALA 130 HB3 0.21 -0.02 -0.06 -0.04 1.41 1.49 1xf5B1 PRO 131 HA 0.02 -0.01 0.39 -0.51 4.44 4.33 1xf5B1 PRO 131 HB2 0.08 0.08 -0.03 -0.04 2.28 2.37 1xf5B1 PRO 131 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1xf5B1 PRO 131 HG2 0.26 -0.02 0.03 -0.04 2.03 2.25 1xf5B1 PRO 131 HG3 0.23 0.04 0.03 -0.04 2.03 2.29 1xf5B1 PRO 131 HD2 0.10 0.03 0.12 -0.04 3.68 3.89 1xf5B1 PRO 131 HD3 -0.25 0.20 0.15 -0.04 3.65 3.72 1xf5B1 GLY 132 H 0.03 0.06 0.13 -0.55 8.43 8.11 1xf5B1 GLY 132 HA2 0.05 0.06 0.45 -0.51 4.01 4.05 1xf5B1 GLY 132 HA3 0.03 0.01 0.28 -0.51 4.01 3.82 1xf5B1 SER 133 H 0.04 0.09 0.14 -0.55 8.46 8.18 1xf5B1 SER 133 HA 0.05 0.07 0.34 -0.75 4.49 4.20 1xf5B1 SER 133 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 1xf5B1 SER 133 HB3 0.03 -0.04 0.21 -0.04 3.93 4.08 1xf5B1 ALA 134 H 0.05 0.28 0.29 -0.55 8.40 8.47 1xf5B1 ALA 134 HA 0.02 -0.01 0.25 -0.75 4.34 3.85 1xf5B1 ALA 134 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 1xf5B1 ALA 135 H 0.02 0.11 0.10 -0.55 8.40 8.09 1xf5B1 ALA 135 HA 0.02 -0.05 0.36 -0.75 4.34 3.92 1xf5B1 ALA 135 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1xf5B1 GLN 136 H 0.02 0.06 0.02 -0.55 8.47 8.02 1xf5B1 GLN 136 HA 0.03 0.77 2.77 -0.75 4.36 7.17 1xf5B1 GLN 136 HB2 0.02 -0.00 0.04 -0.04 2.15 2.16 1xf5B1 GLN 136 HB3 0.02 0.03 0.17 -0.04 2.02 2.19 1xf5B1 GLN 136 HG2 0.03 0.13 -0.02 -0.04 2.40 2.50 1xf5B1 GLN 136 HG3 0.02 0.02 0.09 -0.04 2.39 2.48 1xf5B1 GLN 136 HE21 0.04 -0.13 0.12 -0.04 6.97 6.97 1xf5B1 GLN 136 HE22 0.04 0.53 -0.02 -0.04 7.69 8.20 1xf5B1 THR 137 H 0.03 0.18 0.27 -0.55 8.28 8.20 1xf5B1 THR 137 HA 0.03 -0.06 0.52 -0.75 4.39 4.12 1xf5B1 THR 137 HB 0.02 -0.06 -0.01 -0.04 4.32 4.22 1xf5B1 THR 137 HG23 0.01 0.00 -0.12 -0.04 1.22 1.08 1xf5B1 ASN 138 H 0.03 0.27 0.27 -0.55 8.53 8.55 1xf5B1 ASN 138 HA 0.01 0.12 0.64 -0.75 4.76 4.78 1xf5B1 ASN 138 HB2 0.01 0.42 0.08 -0.04 2.88 3.35 1xf5B1 ASN 138 HB3 0.01 -0.05 0.19 -0.04 2.79 2.90 1xf5B1 ASN 138 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 1xf5B1 ASN 138 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1xf5B1 SER 139 H 0.01 0.12 0.15 -0.55 8.46 8.20 1xf5B1 SER 139 HA 0.01 0.08 0.51 -0.75 4.49 4.34 1xf5B1 SER 139 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 1xf5B1 SER 139 HB3 0.00 -0.05 0.18 -0.04 3.93 4.01 1xf5B1 MET 140 H -0.00 0.03 0.08 -0.55 8.47 8.03 1xf5B1 MET 140 HA -0.01 0.09 0.65 -0.75 4.52 4.50 1xf5B1 MET 140 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 1xf5B1 MET 140 HB3 -0.04 0.08 -0.13 -0.04 2.03 1.90 1xf5B1 MET 140 HG2 -0.01 -0.09 -0.07 -0.04 2.63 2.42 1xf5B1 MET 140 HG3 -0.02 0.04 -0.07 -0.04 2.56 2.47 1xf5B1 MET 140 HE3 -0.05 0.02 -0.16 -0.04 2.10 1.86 1xf5B1 VAL 141 H -0.03 0.78 0.28 -0.55 8.24 8.72 1xf5B1 VAL 141 HA -0.02 0.14 0.95 -0.75 4.13 4.45 1xf5B1 VAL 141 HB 0.08 -0.00 -0.08 -0.04 2.12 2.09 1xf5B1 VAL 141 HG13 0.05 0.05 -0.05 -0.04 0.97 0.99 1xf5B1 VAL 141 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 1xf5B1 THR 142 H -0.08 0.17 0.13 -0.55 8.28 7.95 1xf5B1 THR 142 HA -0.20 0.21 1.18 -0.75 4.39 4.84 1xf5B1 THR 142 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 1xf5B1 THR 142 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.92 1xf5B1 LEU 143 H -0.36 0.73 0.44 -0.55 8.37 8.63 1xf5B1 LEU 143 HA -0.29 0.23 0.89 -0.75 4.35 4.41 1xf5B1 LEU 143 HB2 -0.61 -0.03 0.06 -0.04 1.64 1.01 1xf5B1 LEU 143 HB3 -0.37 -0.02 0.13 -0.04 1.64 1.34 1xf5B1 LEU 143 HG -0.70 -0.03 -0.21 -0.04 1.64 0.66 1xf5B1 LEU 143 HD13 -1.07 -0.01 -0.08 -0.04 0.93 -0.27 1xf5B1 LEU 143 HD23 -1.38 0.02 -0.06 -0.04 0.89 -0.56 1xf5B1 GLY 144 H 0.00 0.43 0.34 -0.55 8.43 8.66 1xf5B1 GLY 144 HA2 0.21 0.15 0.89 -0.51 4.01 4.75 1xf5B1 GLY 144 HA3 0.12 0.00 0.38 -0.51 4.01 4.00 1xf5B1 CYS 145 H 0.29 0.60 0.40 -0.55 8.50 9.24 1xf5B1 CYS 145 HA 0.13 0.18 0.91 -0.75 4.58 5.05 1xf5B1 CYS 145 HB2 -0.01 -0.03 -0.23 -0.04 2.97 2.67 1xf5B1 CYS 145 HB3 -0.02 -0.06 -0.02 -0.04 2.97 2.83 1xf5B1 LEU 146 H 0.09 0.77 0.28 -0.55 8.37 8.97 1xf5B1 LEU 146 HA 0.09 0.18 1.08 -0.75 4.35 4.95 1xf5B1 LEU 146 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 1xf5B1 LEU 146 HB3 0.23 -0.03 0.17 -0.04 1.64 1.96 1xf5B1 LEU 146 HG 0.17 -0.01 -0.22 -0.04 1.64 1.54 1xf5B1 LEU 146 HD13 0.09 0.03 -0.01 -0.04 0.93 1.00 1xf5B1 LEU 146 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1xf5B1 VAL 147 H 0.06 0.59 0.23 -0.55 8.24 8.57 1xf5B1 VAL 147 HA -0.10 0.27 0.91 -0.75 4.13 4.46 1xf5B1 VAL 147 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1xf5B1 VAL 147 HG13 -0.22 -0.00 -0.23 -0.04 0.97 0.48 1xf5B1 VAL 147 HG23 -0.10 -0.01 -0.25 -0.04 0.95 0.55 1xf5B1 LYS 148 H -0.07 0.76 0.32 -0.55 8.42 8.88 1xf5B1 LYS 148 HA 0.17 0.22 1.35 -0.75 4.32 5.31 1xf5B1 LYS 148 HB2 0.12 -0.05 -0.18 -0.04 1.87 1.72 1xf5B1 LYS 148 HB3 0.13 0.01 0.01 -0.04 1.79 1.89 1xf5B1 LYS 148 HG2 0.09 0.04 -0.07 -0.04 1.46 1.48 1xf5B1 LYS 148 HG3 0.08 -0.03 0.16 -0.04 1.46 1.63 1xf5B1 LYS 148 HD2 0.07 0.01 -0.04 -0.04 1.69 1.68 1xf5B1 LYS 148 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.66 1xf5B1 LYS 148 HE2 0.10 -0.02 -0.06 -0.04 2.99 2.97 1xf5B1 LYS 148 HE3 0.23 -0.00 -0.07 -0.04 2.99 3.11 1xf5B1 GLY 149 H 0.06 0.35 0.29 -0.55 8.43 8.58 1xf5B1 GLY 149 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1xf5B1 GLY 149 HA3 0.05 0.01 0.42 -0.51 4.01 3.98 1xf5B1 TYR 150 H -0.12 0.21 0.10 -0.55 8.29 7.93 1xf5B1 TYR 150 HA 0.00 0.49 0.77 -0.75 4.56 5.06 1xf5B1 TYR 150 HB2 -0.54 0.09 -0.03 -0.04 3.06 2.54 1xf5B1 TYR 150 HB3 -0.21 -0.08 -0.34 -0.04 2.98 2.31 1xf5B1 TYR 150 HD2 -0.09 0.10 -0.44 -0.04 7.15 6.67 1xf5B1 TYR 150 HE2 -0.10 -0.03 -0.30 -0.04 6.85 6.38 1xf5B1 PHE 151 H 0.31 0.69 0.27 -0.55 8.34 9.05 1xf5B1 PHE 151 HA 0.31 -0.10 0.40 -0.75 4.62 4.47 1xf5B1 PHE 151 HB2 0.04 0.15 -0.10 -0.04 3.15 3.20 1xf5B1 PHE 151 HB3 0.10 0.12 0.04 -0.04 3.06 3.27 1xf5B1 PHE 151 HD2 0.02 0.03 -0.34 -0.04 7.28 6.94 1xf5B1 PHE 151 HE2 0.05 0.00 -0.16 -0.04 7.38 7.23 1xf5B1 PHE 151 HZ 0.07 -0.06 -0.11 -0.04 7.32 7.18 1xf5B1 PRO 152 HA -1.13 0.03 0.26 -0.51 4.44 3.09 1xf5B1 PRO 152 HB2 -0.48 -0.03 0.08 -0.04 2.28 1.81 1xf5B1 PRO 152 HB3 -1.24 0.02 -0.02 -0.04 2.02 0.74 1xf5B1 PRO 152 HG2 -0.14 0.26 -0.24 -0.04 2.03 1.87 1xf5B1 PRO 152 HG3 -0.11 -0.01 -0.04 -0.04 2.03 1.83 1xf5B1 PRO 152 HD2 -0.00 0.02 0.26 -0.04 3.68 3.92 1xf5B1 PRO 152 HD3 0.08 0.11 0.03 -0.04 3.65 3.83 1xf5B1 GLU 153 H -0.29 0.05 0.05 -0.55 8.60 7.86 1xf5B1 GLU 153 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1xf5B1 GLU 153 HB2 -0.22 -0.01 0.05 -0.04 2.09 1.86 1xf5B1 GLU 153 HB3 -0.14 0.03 0.01 -0.04 1.99 1.85 1xf5B1 GLU 153 HG2 -1.28 -0.02 -0.10 -0.04 2.34 0.91 1xf5B1 GLU 153 HG3 -0.65 0.01 -0.03 -0.04 2.34 1.63 1xf5B1 PRO 154 HA -0.02 -0.01 0.36 -0.51 4.44 4.25 1xf5B1 PRO 154 HB2 -0.04 0.11 0.09 -0.04 2.28 2.40 1xf5B1 PRO 154 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.97 1xf5B1 PRO 154 HG2 -0.04 0.03 -0.16 -0.04 2.03 1.81 1xf5B1 PRO 154 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 1xf5B1 PRO 154 HD2 -0.06 0.06 0.33 -0.04 3.68 3.98 1xf5B1 PRO 154 HD3 -0.05 0.09 -0.12 -0.04 3.65 3.54 1xf5B1 VAL 155 H -0.06 0.30 0.22 -0.55 8.24 8.15 1xf5B1 VAL 155 HA -0.07 0.40 0.90 -0.75 4.13 4.61 1xf5B1 VAL 155 HB -0.27 0.02 -0.04 -0.04 2.12 1.79 1xf5B1 VAL 155 HG13 -0.82 -0.01 -0.21 -0.04 0.97 -0.12 1xf5B1 VAL 155 HG23 -0.22 -0.04 -0.12 -0.04 0.95 0.53 1xf5B1 THR 156 H -0.08 0.41 0.31 -0.55 8.28 8.36 1xf5B1 THR 156 HA -0.05 0.18 0.99 -0.75 4.39 4.75 1xf5B1 THR 156 HB -0.04 0.05 0.01 -0.04 4.32 4.30 1xf5B1 THR 156 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1xf5B1 VAL 157 H -0.06 0.21 0.13 -0.55 8.24 7.97 1xf5B1 VAL 157 HA -0.18 0.38 1.09 -0.75 4.13 4.67 1xf5B1 VAL 157 HB -0.06 -0.02 0.03 -0.04 2.12 2.03 1xf5B1 VAL 157 HG13 -0.31 -0.01 -0.24 -0.04 0.97 0.37 1xf5B1 VAL 157 HG23 -0.11 -0.01 -0.24 -0.04 0.95 0.55 1xf5B1 THR 158 H -0.26 0.66 0.37 -0.55 8.28 8.50 1xf5B1 THR 158 HA -0.02 0.22 0.71 -0.75 4.39 4.54 1xf5B1 THR 158 HB 0.01 -0.04 -0.09 -0.04 4.32 4.15 1xf5B1 THR 158 HG23 -0.03 0.03 -0.30 -0.04 1.22 0.88 1xf5B1 TRP 159 H 0.20 0.30 0.08 -0.55 7.97 8.00 1xf5B1 TRP 159 HA -0.01 0.33 1.03 -0.75 4.62 5.22 1xf5B1 TRP 159 HB2 -0.03 0.26 0.09 -0.04 3.23 3.52 1xf5B1 TRP 159 HB3 -0.02 -0.03 -0.04 -0.04 3.23 3.10 1xf5B1 TRP 159 HD1 -0.04 0.05 -0.23 -0.04 7.22 6.96 1xf5B1 TRP 159 HE1 -0.02 -0.02 -0.39 -0.04 10.20 9.73 1xf5B1 TRP 159 HE3 -0.03 -0.05 -0.37 -0.04 7.59 7.10 1xf5B1 TRP 159 HZ2 -0.01 0.12 -0.41 -0.04 7.44 7.10 1xf5B1 TRP 159 HZ3 -0.06 0.02 -0.26 -0.04 7.13 6.78 1xf5B1 TRP 159 HH2 -0.05 0.11 -0.47 -0.04 7.19 6.74 1xf5B1 ASN 160 H 0.18 0.79 0.30 -0.55 8.53 9.24 1xf5B1 ASN 160 HA 0.09 0.08 0.36 -0.75 4.76 4.53 1xf5B1 ASN 160 HB2 0.12 -0.00 -0.07 -0.04 2.88 2.88 1xf5B1 ASN 160 HB3 0.08 0.04 0.20 -0.04 2.79 3.07 1xf5B1 ASN 160 HD21 0.12 0.19 0.08 -0.04 7.03 7.37 1xf5B1 ASN 160 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 1xf5B1 SER 161 H 0.01 0.16 -0.22 -0.55 8.46 7.87 1xf5B1 SER 161 HA -0.01 0.04 0.14 -0.75 4.49 3.91 1xf5B1 SER 161 HB2 0.02 0.10 -0.20 -0.04 3.95 3.83 1xf5B1 SER 161 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1xf5B1 GLY 162 H 0.07 0.43 -1.05 -0.55 8.43 7.33 1xf5B1 GLY 162 HA2 0.05 -0.06 0.23 -0.51 4.01 3.72 1xf5B1 GLY 162 HA3 0.03 0.21 0.86 -0.51 4.01 4.60 1xf5B1 SER 163 H 0.05 0.69 0.13 -0.55 8.46 8.79 1xf5B1 SER 163 HA 0.03 0.04 0.41 -0.75 4.49 4.22 1xf5B1 SER 163 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 1xf5B1 SER 163 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1xf5B1 LEU 164 H 0.09 0.33 -0.34 -0.55 8.37 7.90 1xf5B1 LEU 164 HA 0.02 0.13 0.81 -0.75 4.35 4.55 1xf5B1 LEU 164 HB2 0.11 -0.05 -0.13 -0.04 1.64 1.53 1xf5B1 LEU 164 HB3 0.12 -0.05 0.09 -0.04 1.64 1.76 1xf5B1 LEU 164 HG 0.00 0.02 -0.06 -0.04 1.64 1.57 1xf5B1 LEU 164 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.74 1xf5B1 LEU 164 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 1xf5B1 SER 165 H 0.01 0.21 -0.06 -0.55 8.46 8.07 1xf5B1 SER 165 HA 0.05 0.15 0.77 -0.75 4.49 4.70 1xf5B1 SER 165 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1xf5B1 SER 165 HB3 0.03 0.15 0.05 -0.04 3.93 4.11 1xf5B1 SER 166 H -0.03 0.05 0.07 -0.55 8.46 8.01 1xf5B1 SER 166 HA -0.06 0.14 0.72 -0.75 4.49 4.54 1xf5B1 SER 166 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 1xf5B1 SER 166 HB3 -0.03 0.01 0.11 -0.04 3.93 3.97 1xf5B1 GLY 167 H -0.12 0.15 0.19 -0.55 8.43 8.10 1xf5B1 GLY 167 HA2 -0.23 -0.00 0.35 -0.51 4.01 3.62 1xf5B1 GLY 167 HA3 -0.19 0.18 0.58 -0.51 4.01 4.07 1xf5B1 VAL 168 H -0.17 0.11 -0.34 -0.55 8.24 7.29 1xf5B1 VAL 168 HA -0.26 0.37 0.85 -0.75 4.13 4.34 1xf5B1 VAL 168 HB -0.02 0.09 0.07 -0.04 2.12 2.22 1xf5B1 VAL 168 HG13 0.19 -0.04 -0.20 -0.04 0.97 0.88 1xf5B1 VAL 168 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.55 1xf5B1 HIS 169 H -0.03 0.71 0.28 -0.55 8.41 8.83 1xf5B1 HIS 169 HA -0.23 0.15 0.80 -0.75 4.63 4.60 1xf5B1 HIS 169 HB2 -0.07 -0.03 0.14 -0.04 3.26 3.26 1xf5B1 HIS 169 HB3 -0.64 -0.01 0.02 -0.04 3.20 2.53 1xf5B1 HIS 169 HD2 -0.13 0.12 0.12 -0.04 6.97 7.03 1xf5B1 HIS 169 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 1xf5B1 THR 170 H -0.08 0.24 0.07 -0.55 8.28 7.96 1xf5B1 THR 170 HA 0.10 0.15 1.09 -0.75 4.39 4.98 1xf5B1 THR 170 HB 0.01 -0.00 0.16 -0.04 4.32 4.45 1xf5B1 THR 170 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1xf5B1 PHE 171 H 0.35 0.74 0.36 -0.55 8.34 9.23 1xf5B1 PHE 171 HA 0.04 0.15 0.76 -0.75 4.62 4.81 1xf5B1 PHE 171 HB2 0.06 -0.09 0.14 -0.04 3.15 3.21 1xf5B1 PHE 171 HB3 0.04 0.07 0.07 -0.04 3.06 3.20 1xf5B1 PHE 171 HD2 0.04 0.08 -0.09 -0.04 7.28 7.28 1xf5B1 PHE 171 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 1xf5B1 PHE 171 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1xf5B1 PRO 172 HA 0.07 -0.01 0.46 -0.51 4.44 4.45 1xf5B1 PRO 172 HB2 0.10 0.04 0.05 -0.04 2.28 2.42 1xf5B1 PRO 172 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 1xf5B1 PRO 172 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 1xf5B1 PRO 172 HG3 0.05 0.05 0.13 -0.04 2.03 2.22 1xf5B1 PRO 172 HD2 0.23 0.08 0.20 -0.04 3.68 4.15 1xf5B1 PRO 172 HD3 0.10 0.16 0.29 -0.04 3.65 4.15 1xf5B1 ALA 173 H 0.06 0.02 0.20 -0.55 8.40 8.14 1xf5B1 ALA 173 HA 0.14 0.26 0.65 -0.75 4.34 4.63 1xf5B1 ALA 173 HB3 0.04 -0.03 0.00 -0.04 1.41 1.38 1xf5B1 VAL 174 H 0.16 0.56 0.38 -0.55 8.24 8.79 1xf5B1 VAL 174 HA 0.14 0.15 0.98 -0.75 4.13 4.63 1xf5B1 VAL 174 HB 0.06 -0.00 0.14 -0.04 2.12 2.28 1xf5B1 VAL 174 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 1xf5B1 VAL 174 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 1xf5B1 LEU 175 H 0.07 0.16 0.12 -0.55 8.37 8.18 1xf5B1 LEU 175 HA -0.37 0.20 0.66 -0.75 4.35 4.09 1xf5B1 LEU 175 HB2 -0.30 0.01 -0.04 -0.04 1.64 1.27 1xf5B1 LEU 175 HB3 -0.07 0.00 0.11 -0.04 1.64 1.64 1xf5B1 LEU 175 HG -0.20 -0.09 -0.33 -0.04 1.64 0.98 1xf5B1 LEU 175 HD13 -0.80 0.02 -0.31 -0.04 0.93 -0.19 1xf5B1 LEU 175 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1xf5B1 GLN 176 H -0.19 0.74 0.18 -0.55 8.47 8.66 1xf5B1 GLN 176 HA -0.07 0.03 0.72 -0.75 4.36 4.29 1xf5B1 GLN 176 HB2 -0.03 0.05 -0.15 -0.04 2.15 1.98 1xf5B1 GLN 176 HB3 -0.04 0.08 0.06 -0.04 2.02 2.07 1xf5B1 GLN 176 HG2 -0.04 0.01 -0.21 -0.04 2.40 2.12 1xf5B1 GLN 176 HG3 -0.03 -0.05 -0.02 -0.04 2.39 2.24 1xf5B1 GLN 176 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xf5B1 GLN 176 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1xf5B1 SER 177 H -0.08 0.14 0.11 -0.55 8.46 8.08 1xf5B1 SER 177 HA -0.08 0.02 0.35 -0.75 4.49 4.03 1xf5B1 SER 177 HB2 -0.06 0.28 0.18 -0.04 3.95 4.31 1xf5B1 SER 177 HB3 -0.06 0.01 0.20 -0.04 3.93 4.04 1xf5B1 ASP 178 H -0.15 0.04 -0.07 -0.55 8.40 7.68 1xf5B1 ASP 178 HA -0.27 -0.04 0.24 -0.75 4.63 3.80 1xf5B1 ASP 178 HB2 -0.18 0.28 -0.15 -0.04 2.71 2.63 1xf5B1 ASP 178 HB3 -0.38 0.01 0.14 -0.04 2.70 2.43 1xf5B1 LEU 179 H -0.15 0.15 -1.04 -0.55 8.37 6.78 1xf5B1 LEU 179 HA -0.03 0.31 0.91 -0.75 4.35 4.77 1xf5B1 LEU 179 HB2 -0.06 0.10 0.05 -0.04 1.64 1.69 1xf5B1 LEU 179 HB3 -0.04 -0.10 -0.02 -0.04 1.64 1.45 1xf5B1 LEU 179 HG -0.06 0.06 -0.27 -0.04 1.64 1.33 1xf5B1 LEU 179 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1xf5B1 LEU 179 HD23 0.03 0.07 -0.24 -0.04 0.89 0.71 1xf5B1 TYR 180 H -0.15 0.79 0.27 -0.55 8.29 8.66 1xf5B1 TYR 180 HA -0.17 0.27 0.90 -0.75 4.56 4.81 1xf5B1 TYR 180 HB2 -1.45 0.17 -0.02 -0.04 3.06 1.72 1xf5B1 TYR 180 HB3 -0.74 -0.05 -0.13 -0.04 2.98 2.02 1xf5B1 TYR 180 HD2 -0.14 0.09 -0.32 -0.04 7.15 6.74 1xf5B1 TYR 180 HE2 -0.13 -0.02 -0.13 -0.04 6.85 6.53 1xf5B1 THR 181 H 0.10 0.36 0.31 -0.55 8.28 8.50 1xf5B1 THR 181 HA 0.14 0.21 1.00 -0.75 4.39 4.99 1xf5B1 THR 181 HB 0.06 -0.00 0.16 -0.04 4.32 4.49 1xf5B1 THR 181 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.14 1xf5B1 LEU 182 H 0.22 0.82 0.39 -0.55 8.37 9.25 1xf5B1 LEU 182 HA 0.15 0.22 0.86 -0.75 4.35 4.84 1xf5B1 LEU 182 HB2 0.19 -0.05 -0.02 -0.04 1.64 1.73 1xf5B1 LEU 182 HB3 0.23 -0.02 0.01 -0.04 1.64 1.83 1xf5B1 LEU 182 HG 0.14 0.10 0.06 -0.04 1.64 1.90 1xf5B1 LEU 182 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 1xf5B1 LEU 182 HD23 0.02 -0.04 -0.35 -0.04 0.89 0.48 1xf5B1 SER 183 H 0.21 0.35 0.23 -0.55 8.46 8.70 1xf5B1 SER 183 HA 0.14 0.23 1.05 -0.75 4.49 5.15 1xf5B1 SER 183 HB2 0.06 -0.01 -0.19 -0.04 3.95 3.77 1xf5B1 SER 183 HB3 0.09 -0.03 -0.00 -0.04 3.93 3.94 1xf5B1 SER 184 H 0.24 0.55 0.39 -0.55 8.46 9.09 1xf5B1 SER 184 HA 0.34 0.33 1.10 -0.75 4.49 5.51 1xf5B1 SER 184 HB2 0.16 0.01 -0.16 -0.04 3.95 3.92 1xf5B1 SER 184 HB3 0.20 -0.05 -0.02 -0.04 3.93 4.03 1xf5B1 SER 185 H 0.25 0.70 0.36 -0.55 8.46 9.23 1xf5B1 SER 185 HA 0.11 0.20 1.18 -0.75 4.49 5.22 1xf5B1 SER 185 HB2 0.02 0.15 0.12 -0.04 3.95 4.19 1xf5B1 SER 185 HB3 0.21 -0.06 -0.04 -0.04 3.93 4.00 1xf5B1 VAL 186 H -0.45 0.59 0.19 -0.55 8.24 8.02 1xf5B1 VAL 186 HA -0.49 0.30 0.79 -0.75 4.13 3.97 1xf5B1 VAL 186 HB -0.78 0.02 -0.24 -0.04 2.12 1.08 1xf5B1 VAL 186 HG13 -1.42 0.00 -0.25 -0.04 0.97 -0.73 1xf5B1 VAL 186 HG23 -1.95 -0.04 -0.16 -0.04 0.95 -1.25 1xf5B1 THR 187 H -0.30 0.41 0.14 -0.55 8.28 7.98 1xf5B1 THR 187 HA -0.22 0.25 1.15 -0.75 4.39 4.81 1xf5B1 THR 187 HB -0.13 -0.02 -0.04 -0.04 4.32 4.09 1xf5B1 THR 187 HG23 -0.18 0.07 0.14 -0.04 1.22 1.22 1xf5B1 VAL 188 H -0.17 0.65 0.31 -0.55 8.24 8.48 1xf5B1 VAL 188 HA -0.09 0.21 0.91 -0.75 4.13 4.40 1xf5B1 VAL 188 HB -0.04 0.02 0.05 -0.04 2.12 2.11 1xf5B1 VAL 188 HG13 -0.19 -0.00 -0.30 -0.04 0.97 0.43 1xf5B1 VAL 188 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.65 1xf5B1 PRO 189 HA 0.00 0.09 0.66 -0.51 4.44 4.69 1xf5B1 PRO 189 HB2 0.01 -0.05 0.06 -0.04 2.28 2.27 1xf5B1 PRO 189 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1xf5B1 PRO 189 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 1xf5B1 PRO 189 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1xf5B1 PRO 189 HD2 -0.03 0.13 0.23 -0.04 3.68 3.98 1xf5B1 PRO 189 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 1xf5B1 SER 190 H 0.03 0.51 0.37 -0.55 8.46 8.83 1xf5B1 SER 190 HA 0.14 0.13 0.41 -0.75 4.49 4.41 1xf5B1 SER 190 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 1xf5B1 SER 190 HB3 0.07 0.00 0.10 -0.04 3.93 4.06 1xf5B1 SER 191 H 0.04 0.06 -0.29 -0.55 8.46 7.72 1xf5B1 SER 191 HA 0.02 0.10 0.42 -0.75 4.49 4.29 1xf5B1 SER 191 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1xf5B1 SER 191 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1xf5B1 THR 192 H 0.08 0.64 -0.34 -0.55 8.28 8.10 1xf5B1 THR 192 HA 0.05 0.14 0.85 -0.75 4.39 4.68 1xf5B1 THR 192 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 1xf5B1 THR 192 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 1xf5B1 TRP 193 H 0.20 0.47 -0.07 -0.55 7.97 8.02 1xf5B1 TRP 193 HA 0.00 0.22 0.55 -0.75 4.62 4.64 1xf5B1 TRP 193 HB2 -0.01 0.02 -0.23 -0.04 3.23 2.97 1xf5B1 TRP 193 HB3 -0.02 -0.03 -0.06 -0.04 3.23 3.07 1xf5B1 TRP 193 HD1 0.03 0.03 0.08 -0.04 7.22 7.31 1xf5B1 TRP 193 HE1 0.05 0.32 0.06 -0.04 10.20 10.59 1xf5B1 TRP 193 HE3 -0.01 -0.02 -0.29 -0.04 7.59 7.23 1xf5B1 TRP 193 HZ2 0.04 -0.06 -0.43 -0.04 7.44 6.94 1xf5B1 TRP 193 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.02 1xf5B1 TRP 193 HH2 0.02 -0.04 -0.08 -0.04 7.19 7.05 1xf5B1 PRO 194 HA -1.38 0.12 0.28 -0.51 4.44 2.95 1xf5B1 PRO 194 HB2 -0.42 0.02 -0.04 -0.04 2.28 1.80 1xf5B1 PRO 194 HB3 -0.73 0.03 0.12 -0.04 2.02 1.39 1xf5B1 PRO 194 HG2 -0.55 0.02 0.09 -0.04 2.03 1.55 1xf5B1 PRO 194 HG3 -1.78 0.01 0.06 -0.04 2.03 0.28 1xf5B1 PRO 194 HD2 -0.29 0.04 0.17 -0.04 3.68 3.56 1xf5B1 PRO 194 HD3 -0.34 0.19 0.59 -0.04 3.65 4.05 1xf5B1 SER 195 H -0.12 0.09 -0.34 -0.55 8.46 7.54 1xf5B1 SER 195 HA -0.08 -0.02 0.28 -0.75 4.49 3.91 1xf5B1 SER 195 HB2 0.01 -0.10 -0.07 -0.04 3.95 3.75 1xf5B1 SER 195 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.84 1xf5B1 GLU 196 H 0.05 0.67 -0.04 -0.55 8.60 8.73 1xf5B1 GLU 196 HA 0.03 0.07 0.79 -0.75 4.29 4.42 1xf5B1 GLU 196 HB2 0.09 0.14 0.09 -0.04 2.09 2.36 1xf5B1 GLU 196 HB3 0.06 -0.06 0.09 -0.04 1.99 2.04 1xf5B1 GLU 196 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 1xf5B1 GLU 196 HG3 0.03 -0.03 0.03 -0.04 2.34 2.34 1xf5B1 THR 197 H 0.07 0.05 0.14 -0.55 8.28 8.00 1xf5B1 THR 197 HA 0.19 0.19 0.64 -0.75 4.39 4.66 1xf5B1 THR 197 HB 0.12 0.01 -0.01 -0.04 4.32 4.40 1xf5B1 THR 197 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1xf5B1 VAL 198 H 0.38 0.30 0.21 -0.55 8.24 8.58 1xf5B1 VAL 198 HA 0.20 0.10 0.84 -0.75 4.13 4.51 1xf5B1 VAL 198 HB 0.13 0.04 0.13 -0.04 2.12 2.38 1xf5B1 VAL 198 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 1xf5B1 VAL 198 HG23 0.10 0.03 -0.20 -0.04 0.95 0.84 1xf5B1 THR 199 H 0.24 0.12 0.14 -0.55 8.28 8.24 1xf5B1 THR 199 HA 0.17 0.28 1.17 -0.75 4.39 5.25 1xf5B1 THR 199 HB 0.08 -0.14 -0.03 -0.04 4.32 4.19 1xf5B1 THR 199 HG23 -0.00 0.04 -0.58 -0.04 1.22 0.63 1xf5B1 CYS 200 H -0.09 0.79 0.25 -0.55 8.50 8.91 1xf5B1 CYS 200 HA -1.08 0.15 0.73 -0.75 4.58 3.62 1xf5B1 CYS 200 HB2 -1.22 -0.01 -0.04 -0.04 2.97 1.67 1xf5B1 CYS 200 HB3 -0.31 0.11 0.18 -0.04 2.97 2.90 1xf5B1 ASN 201 H -0.45 0.85 0.36 -0.55 8.53 8.73 1xf5B1 ASN 201 HA -0.16 0.28 1.05 -0.75 4.76 5.17 1xf5B1 ASN 201 HB2 -0.13 -0.07 0.04 -0.04 2.88 2.68 1xf5B1 ASN 201 HB3 -0.09 0.05 -0.07 -0.04 2.79 2.63 1xf5B1 ASN 201 HD21 -0.03 -0.08 -0.20 -0.04 7.03 6.68 1xf5B1 ASN 201 HD22 -0.06 0.11 -0.18 -0.04 7.74 7.56 1xf5B1 VAL 202 H -0.15 0.57 0.28 -0.55 8.24 8.39 1xf5B1 VAL 202 HA -0.16 0.44 1.19 -0.75 4.13 4.84 1xf5B1 VAL 202 HB -0.19 -0.01 -0.09 -0.04 2.12 1.79 1xf5B1 VAL 202 HG13 -0.19 -0.00 -0.15 -0.04 0.97 0.58 1xf5B1 VAL 202 HG23 -0.17 -0.01 -0.28 -0.04 0.95 0.45 1xf5B1 ALA 203 H -0.10 0.48 0.35 -0.55 8.40 8.58 1xf5B1 ALA 203 HA -0.05 0.32 1.17 -0.75 4.34 5.03 1xf5B1 ALA 203 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 1xf5B1 HIS 204 H 0.01 0.66 0.21 -0.55 8.41 8.74 1xf5B1 HIS 204 HA -0.12 0.31 0.98 -0.75 4.63 5.04 1xf5B1 HIS 204 HB2 -0.18 0.00 -0.12 -0.04 3.26 2.93 1xf5B1 HIS 204 HB3 -0.07 -0.05 0.16 -0.04 3.20 3.19 1xf5B1 HIS 204 HD2 -0.16 0.24 -0.04 -0.04 6.97 6.97 1xf5B1 HIS 204 HE1 0.12 0.22 -0.28 -0.04 7.75 7.77 1xf5B1 PRO 205 HA -0.10 0.00 0.41 -0.51 4.44 4.24 1xf5B1 PRO 205 HB2 -0.14 0.07 0.11 -0.04 2.28 2.28 1xf5B1 PRO 205 HB3 -0.08 0.03 0.09 -0.04 2.02 2.03 1xf5B1 PRO 205 HG2 -0.07 0.06 0.03 -0.04 2.03 2.02 1xf5B1 PRO 205 HG3 -0.06 -0.01 0.04 -0.04 2.03 1.95 1xf5B1 PRO 205 HD2 -0.11 0.42 0.13 -0.04 3.68 4.07 1xf5B1 PRO 205 HD3 -0.06 0.08 -0.24 -0.04 3.65 3.38 1xf5B1 ALA 206 H -0.43 0.21 -0.18 -0.55 8.40 7.46 1xf5B1 ALA 206 HA -0.12 0.05 0.36 -0.75 4.34 3.88 1xf5B1 ALA 206 HB3 -0.24 0.02 0.01 -0.04 1.41 1.16 1xf5B1 SER 207 H -0.31 0.30 -0.27 -0.55 8.46 7.63 1xf5B1 SER 207 HA 0.02 0.19 0.86 -0.75 4.49 4.81 1xf5B1 SER 207 HB2 0.10 -0.01 0.07 -0.04 3.95 4.07 1xf5B1 SER 207 HB3 0.20 -0.00 -0.14 -0.04 3.93 3.95 1xf5B1 SER 208 H -0.08 0.39 -0.20 -0.55 8.46 8.02 1xf5B1 SER 208 HA -0.03 -0.05 0.29 -0.75 4.49 3.95 1xf5B1 SER 208 HB2 -0.00 0.11 0.15 -0.04 3.95 4.17 1xf5B1 SER 208 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.92 1xf5B1 THR 209 H 0.00 0.21 -0.09 -0.55 8.28 7.85 1xf5B1 THR 209 HA -0.00 0.23 0.99 -0.75 4.39 4.85 1xf5B1 THR 209 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 1xf5B1 THR 209 HG23 0.04 0.01 -0.36 -0.04 1.22 0.87 1xf5B1 LYS 210 H -0.02 0.30 0.17 -0.55 8.42 8.31 1xf5B1 LYS 210 HA -0.04 0.32 1.01 -0.75 4.32 4.85 1xf5B1 LYS 210 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.85 1xf5B1 LYS 210 HB3 -0.04 -0.01 -0.06 -0.04 1.79 1.65 1xf5B1 LYS 210 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.30 1xf5B1 LYS 210 HG3 -0.02 -0.04 -0.33 -0.04 1.46 1.03 1xf5B1 LYS 210 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1xf5B1 LYS 210 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.51 1xf5B1 LYS 210 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 1xf5B1 LYS 210 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1xf5B1 VAL 211 H -0.07 0.61 0.28 -0.55 8.24 8.50 1xf5B1 VAL 211 HA -0.04 0.16 0.94 -0.75 4.13 4.44 1xf5B1 VAL 211 HB -0.06 0.07 -0.02 -0.04 2.12 2.07 1xf5B1 VAL 211 HG13 -0.10 -0.02 -0.00 -0.04 0.97 0.81 1xf5B1 VAL 211 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.64 1xf5B1 ASP 212 H -0.03 0.20 0.04 -0.55 8.40 8.06 1xf5B1 ASP 212 HA -0.08 0.37 1.06 -0.75 4.63 5.23 1xf5B1 ASP 212 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.81 1xf5B1 ASP 212 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.60 1xf5B1 LYS 213 H -0.09 0.36 0.02 -0.55 8.42 8.16 1xf5B1 LYS 213 HA 0.01 0.08 0.70 -0.75 4.32 4.36 1xf5B1 LYS 213 HB2 -0.07 -0.02 0.04 -0.04 1.87 1.78 1xf5B1 LYS 213 HB3 0.02 0.02 -0.13 -0.04 1.79 1.66 1xf5B1 LYS 213 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.25 1xf5B1 LYS 213 HG3 0.00 0.16 -0.06 -0.04 1.46 1.52 1xf5B1 LYS 213 HD2 0.05 0.03 0.07 -0.04 1.69 1.80 1xf5B1 LYS 213 HD3 0.02 -0.03 0.11 -0.04 1.68 1.74 1xf5B1 LYS 213 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1xf5B1 LYS 213 HE3 0.04 0.05 0.07 -0.04 2.99 3.10 1xf5B1 LYS 214 H 0.05 0.18 0.23 -0.55 8.42 8.33 1xf5B1 LYS 214 HA 0.12 0.06 0.72 -0.75 4.32 4.47 1xf5B1 LYS 214 HB2 0.07 -0.01 0.05 -0.04 1.87 1.94 1xf5B1 LYS 214 HB3 0.08 -0.02 0.12 -0.04 1.79 1.93 1xf5B1 LYS 214 HG2 0.16 0.11 -0.30 -0.04 1.46 1.38 1xf5B1 LYS 214 HG3 0.15 -0.02 -0.05 -0.04 1.46 1.49 1xf5B1 LYS 214 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1xf5B1 LYS 214 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 1xf5B1 LYS 214 HE2 0.08 0.07 -0.05 -0.04 2.99 3.05 1xf5B1 LYS 214 HE3 0.09 -0.06 -0.02 -0.04 2.99 2.96 1xf5B1 ILE 215 H 0.24 0.59 0.34 -0.55 8.25 8.87 1xf5B1 ILE 215 HA 0.19 0.05 0.66 -0.75 4.18 4.33 1xf5B1 ILE 215 HB 0.19 0.00 0.16 -0.04 1.89 2.20 1xf5B1 ILE 215 HG12 0.23 -0.02 -0.03 -0.04 1.49 1.63 1xf5B1 ILE 215 HG13 0.21 -0.02 -0.06 -0.04 1.21 1.29 1xf5B1 ILE 215 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.74 1xf5B1 ILE 215 HD13 0.38 -0.06 -0.04 -0.04 0.88 1.12 1xf5B1 VAL 216 H 0.23 0.20 0.15 -0.55 8.24 8.27 1xf5B1 VAL 216 HA 0.24 0.22 0.93 -0.75 4.13 4.76 1xf5B1 VAL 216 HB 0.11 -0.03 0.05 -0.04 2.12 2.22 1xf5B1 VAL 216 HG13 0.04 0.05 -0.02 -0.04 0.97 0.99 1xf5B1 VAL 216 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 1xf5B1 PRO 217 HA 0.33 0.00 0.38 -0.51 4.44 4.65 1xf5B1 PRO 217 HB2 -0.08 0.02 0.03 -0.04 2.28 2.21 1xf5B1 PRO 217 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 1xf5B1 PRO 217 HG2 -0.55 0.03 0.09 -0.04 2.03 1.56 1xf5B1 PRO 217 HG3 -1.18 0.03 0.05 -0.04 2.03 0.89 1xf5B1 PRO 217 HD2 -0.12 0.09 0.19 -0.04 3.68 3.80 1xf5B1 PRO 217 HD3 -0.18 0.19 0.23 -0.04 3.65 3.84 1xf5B1 ARG 218 H 0.14 0.14 0.06 -0.55 8.46 8.25 1xf5B1 ARG 218 HA 0.07 0.17 0.30 -0.75 4.34 4.13 1xf5B1 ARG 218 HB2 0.07 -0.02 0.13 -0.04 1.90 2.04 1xf5B1 ARG 218 HB3 0.05 -0.03 0.11 -0.04 1.80 1.89 1xf5B1 ARG 218 HG2 0.07 0.02 0.01 -0.04 1.67 1.73 1xf5B1 ARG 218 HG3 0.11 0.05 -0.03 -0.04 1.67 1.76 1xf5B1 ARG 218 HD2 0.07 -0.02 0.09 -0.04 3.22 3.31 1xf5B1 ARG 218 HD3 0.05 -0.08 0.06 -0.04 3.22 3.21