============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 2 1.000 56.589 36.933 15.486 -99.200 -91.000 TRP 3 1.040 60.180 34.307 7.887 -99.200 -91.000 TRP6 3 1.020 58.268 35.595 7.360 -99.200 -91.000 PHE 10 1.000 60.995 28.218 0.669 -99.200 -91.000 PHE 16 1.000 55.685 18.436 -0.783 -99.200 -91.000 PHE 18 1.000 62.718 19.622 -10.147 -99.200 -91.000 PHE 27 1.000 53.810 13.933 -21.101 -99.200 -91.000 TYR 29 0.840 60.895 15.765 -21.288 -99.200 -91.000 PHE 48 1.000 49.827 15.832 -3.462 -99.200 -91.000 HIS 61 0.900 56.123 21.352 8.533 -99.200 -91.000 HIS 66 0.900 51.289 20.099 0.789 -99.200 -91.000 PHE 84 1.000 35.785 32.853 9.746 -99.200 -91.000 TYR 89 0.840 49.639 27.634 11.038 -99.200 -91.000 HIS 172 0.900 46.502 14.825 -7.005 -99.200 -91.000 TYR 178 0.840 37.088 13.920 -19.668 -99.200 -91.000 PHE 189 1.000 50.614 32.389 -8.707 -99.200 -91.000 HIS 196 0.900 52.270 33.715 -18.546 -99.200 -91.000 PHE 198 1.000 46.600 35.402 -16.326 -99.200 -91.000 HIS 201 0.900 39.538 29.514 -18.775 -99.200 -91.000 TRP 202 1.040 43.071 32.357 -11.898 -99.200 -91.000 TRP6 202 1.020 44.968 31.487 -10.792 -99.200 -91.000 PHE 204 1.000 41.657 25.212 -13.714 -99.200 -91.000 TRP 205 1.040 41.746 29.550 -5.694 -99.200 -91.000 TRP6 205 1.020 43.414 31.215 -5.865 -99.200 -91.000 PHE 209 1.000 34.758 30.585 -1.451 -99.200 -91.000 TYR 219 0.840 33.823 15.495 9.406 -99.200 -91.000 PHE 221 1.000 22.754 15.912 8.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih5A1 LEU 9 HA 0.04 -0.09 0.28 -0.75 4.35 3.82 1ih5A1 LEU 9 HB2 0.02 0.03 -0.08 -0.04 1.64 1.57 1ih5A1 LEU 9 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1ih5A1 LEU 9 HG 0.07 -0.02 0.06 -0.04 1.64 1.71 1ih5A1 LEU 9 HD13 0.03 0.02 0.00 -0.04 0.93 0.95 1ih5A1 LEU 9 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1ih5A1 PHE 10 H 0.27 0.32 0.09 -0.55 8.34 8.47 1ih5A1 PHE 10 HA 0.09 0.07 0.39 -0.75 4.62 4.42 1ih5A1 PHE 10 HB2 0.04 0.04 0.16 -0.04 3.15 3.35 1ih5A1 PHE 10 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 1ih5A1 PHE 10 HD2 0.05 0.00 0.10 -0.04 7.28 7.39 1ih5A1 PHE 10 HE2 0.02 0.00 0.02 -0.04 7.38 7.39 1ih5A1 PHE 10 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 1ih5A1 TRP 11 H 0.21 -0.09 -1.12 -0.55 7.97 6.42 1ih5A1 TRP 11 HA 0.00 0.04 0.38 -0.75 4.62 4.29 1ih5A1 TRP 11 HB2 0.08 0.17 -0.51 -0.04 3.23 2.93 1ih5A1 TRP 11 HB3 0.03 0.00 -0.18 -0.04 3.23 3.04 1ih5A1 TRP 11 HD1 0.00 0.00 -0.06 -0.04 7.22 7.13 1ih5A1 TRP 11 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.12 1ih5A1 TRP 11 HE3 0.07 0.21 0.16 -0.04 7.59 7.99 1ih5A1 TRP 11 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.37 1ih5A1 TRP 11 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.12 1ih5A1 TRP 11 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 1ih5A1 ARG 12 H 0.12 -0.00 -0.07 -0.55 8.46 7.96 1ih5A1 ARG 12 HA 0.02 0.08 0.40 -0.75 4.34 4.08 1ih5A1 ARG 12 HB2 0.00 0.06 0.07 -0.04 1.90 2.00 1ih5A1 ARG 12 HB3 0.06 0.08 0.14 -0.04 1.80 2.03 1ih5A1 ARG 12 HG2 0.01 0.05 0.14 -0.04 1.67 1.83 1ih5A1 ARG 12 HG3 -0.06 -0.37 0.21 -0.04 1.67 1.42 1ih5A1 ARG 12 HD2 -0.08 0.11 -0.07 -0.04 3.22 3.15 1ih5A1 ARG 12 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 1ih5A1 ALA 13 H -0.14 0.21 0.04 -0.55 8.40 7.96 1ih5A1 ALA 13 HA -0.32 0.26 0.49 -0.75 4.34 4.02 1ih5A1 ALA 13 HB3 -0.27 0.02 0.05 -0.04 1.41 1.18 1ih5A1 VAL 14 H -0.28 0.11 -0.46 -0.55 8.24 7.06 1ih5A1 VAL 14 HA -0.25 0.03 0.39 -0.75 4.13 3.54 1ih5A1 VAL 14 HB -0.73 0.26 0.11 -0.04 2.12 1.72 1ih5A1 VAL 14 HG13 -0.62 -0.01 -0.09 -0.04 0.97 0.22 1ih5A1 VAL 14 HG23 -0.39 -0.02 -0.05 -0.04 0.95 0.45 1ih5A1 VAL 15 H -0.25 0.48 0.01 -0.55 8.24 7.93 1ih5A1 VAL 15 HA 0.14 0.03 0.43 -0.75 4.13 3.98 1ih5A1 VAL 15 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1ih5A1 VAL 15 HG13 0.20 -0.01 -0.02 -0.04 0.97 1.10 1ih5A1 VAL 15 HG23 -0.10 0.11 0.04 -0.04 0.95 0.96 1ih5A1 ALA 16 H -0.10 0.66 -0.03 -0.55 8.40 8.38 1ih5A1 ALA 16 HA -0.05 0.02 0.41 -0.75 4.34 3.97 1ih5A1 ALA 16 HB3 -0.20 0.02 0.11 -0.04 1.41 1.30 1ih5A1 GLU 17 H -0.13 0.52 -0.32 -0.55 8.60 8.12 1ih5A1 GLU 17 HA 0.11 -0.03 0.42 -0.75 4.29 4.05 1ih5A1 GLU 17 HB2 -0.10 0.14 0.25 -0.04 2.09 2.33 1ih5A1 GLU 17 HB3 -0.01 -0.07 -0.10 -0.04 1.99 1.77 1ih5A1 GLU 17 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1ih5A1 GLU 17 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1ih5A1 PHE 18 H 0.08 0.74 -0.01 -0.55 8.34 8.59 1ih5A1 PHE 18 HA -0.08 -0.12 0.49 -0.75 4.62 4.16 1ih5A1 PHE 18 HB2 -0.10 -0.12 0.13 -0.04 3.15 3.02 1ih5A1 PHE 18 HB3 -0.15 0.18 0.25 -0.04 3.06 3.30 1ih5A1 PHE 18 HD2 -0.07 -0.02 0.10 -0.04 7.28 7.24 1ih5A1 PHE 18 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 1ih5A1 PHE 18 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1ih5A1 LEU 19 H -0.37 0.60 -0.31 -0.55 8.37 7.74 1ih5A1 LEU 19 HA -1.03 -0.04 0.36 -0.75 4.35 2.89 1ih5A1 LEU 19 HB2 -0.36 0.10 0.15 -0.04 1.64 1.48 1ih5A1 LEU 19 HB3 -0.21 0.26 0.21 -0.04 1.64 1.85 1ih5A1 LEU 19 HG -0.17 0.00 -0.08 -0.04 1.64 1.35 1ih5A1 LEU 19 HD13 -0.31 -0.03 0.04 -0.04 0.93 0.60 1ih5A1 LEU 19 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1ih5A1 ALA 20 H -0.22 0.47 -0.08 -0.55 8.40 8.02 1ih5A1 ALA 20 HA -0.55 0.04 0.37 -0.75 4.34 3.44 1ih5A1 ALA 20 HB3 -0.25 0.01 0.14 -0.04 1.41 1.28 1ih5A1 THR 21 H -0.30 0.33 0.02 -0.55 8.28 7.77 1ih5A1 THR 21 HA -0.22 -0.09 0.29 -0.75 4.39 3.62 1ih5A1 THR 21 HB 0.00 0.15 -0.20 -0.04 4.32 4.22 1ih5A1 THR 21 HG23 0.25 -0.04 -0.01 -0.04 1.22 1.39 1ih5A1 THR 22 H -0.27 0.48 -0.51 -0.55 8.28 7.44 1ih5A1 THR 22 HA -0.04 -0.15 0.46 -0.75 4.39 3.91 1ih5A1 THR 22 HB -0.17 -0.03 0.12 -0.04 4.32 4.20 1ih5A1 THR 22 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.07 1ih5A1 LEU 23 H -0.22 0.53 0.14 -0.55 8.37 8.27 1ih5A1 LEU 23 HA 0.12 0.00 0.43 -0.75 4.35 4.14 1ih5A1 LEU 23 HB2 -0.10 0.17 0.21 -0.04 1.64 1.89 1ih5A1 LEU 23 HB3 0.13 -0.03 -0.02 -0.04 1.64 1.68 1ih5A1 LEU 23 HG 0.10 -0.04 0.08 -0.04 1.64 1.74 1ih5A1 LEU 23 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1ih5A1 LEU 23 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1ih5A1 PHE 24 H -0.14 0.48 -0.32 -0.55 8.34 7.80 1ih5A1 PHE 24 HA -0.02 -0.01 0.39 -0.75 4.62 4.22 1ih5A1 PHE 24 HB2 0.03 0.15 0.10 -0.04 3.15 3.38 1ih5A1 PHE 24 HB3 0.04 -0.09 0.01 -0.04 3.06 2.98 1ih5A1 PHE 24 HD2 -0.22 -0.09 -0.15 -0.04 7.28 6.78 1ih5A1 PHE 24 HE2 -0.14 -0.00 -0.09 -0.04 7.38 7.11 1ih5A1 PHE 24 HZ -0.10 0.12 -0.09 -0.04 7.32 7.21 1ih5A1 VAL 25 H 0.14 0.75 -0.05 -0.55 8.24 8.52 1ih5A1 VAL 25 HA 0.10 -0.08 0.47 -0.75 4.13 3.88 1ih5A1 VAL 25 HB 0.06 0.28 0.12 -0.04 2.12 2.54 1ih5A1 VAL 25 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.68 1ih5A1 VAL 25 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1ih5A1 PHE 26 H 0.22 0.39 -0.15 -0.55 8.34 8.25 1ih5A1 PHE 26 HA -0.01 0.08 0.47 -0.75 4.62 4.40 1ih5A1 PHE 26 HB2 -0.01 0.04 0.06 -0.04 3.15 3.19 1ih5A1 PHE 26 HB3 -0.00 0.08 0.12 -0.04 3.06 3.21 1ih5A1 PHE 26 HD2 -0.02 -0.03 0.07 -0.04 7.28 7.26 1ih5A1 PHE 26 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1ih5A1 PHE 26 HZ -0.02 -0.07 0.01 -0.04 7.32 7.20 1ih5A1 ILE 27 H 0.10 0.59 -0.13 -0.55 8.25 8.27 1ih5A1 ILE 27 HA -0.19 0.02 0.40 -0.75 4.18 3.65 1ih5A1 ILE 27 HB 0.05 0.10 0.24 -0.04 1.89 2.24 1ih5A1 ILE 27 HG12 0.08 0.26 -0.08 -0.04 1.49 1.71 1ih5A1 ILE 27 HG13 -0.02 -0.08 -0.04 -0.04 1.21 1.03 1ih5A1 ILE 27 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1ih5A1 ILE 27 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 1ih5A1 SER 28 H 0.04 0.68 0.02 -0.55 8.46 8.65 1ih5A1 SER 28 HA -0.05 -0.04 0.39 -0.75 4.49 4.04 1ih5A1 SER 28 HB2 -0.05 -0.09 0.09 -0.04 3.95 3.85 1ih5A1 SER 28 HB3 0.03 0.15 0.20 -0.04 3.93 4.27 1ih5A1 ILE 29 H 0.02 0.53 -0.06 -0.55 8.25 8.19 1ih5A1 ILE 29 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 1ih5A1 ILE 29 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 1ih5A1 ILE 29 HG12 0.21 -0.01 0.12 -0.04 1.49 1.77 1ih5A1 ILE 29 HG13 0.14 0.02 0.10 -0.04 1.21 1.43 1ih5A1 ILE 29 HG23 0.02 0.13 0.14 -0.04 0.93 1.18 1ih5A1 ILE 29 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 1ih5A1 GLY 30 H -0.06 0.51 -0.38 -0.55 8.43 7.95 1ih5A1 GLY 30 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.78 1ih5A1 GLY 30 HA3 -0.21 0.07 0.36 -0.51 4.01 3.71 1ih5A1 SER 31 H -0.12 0.48 -0.11 -0.55 8.46 8.16 1ih5A1 SER 31 HA -0.14 0.01 0.43 -0.75 4.49 4.03 1ih5A1 SER 31 HB2 -0.10 0.14 0.16 -0.04 3.95 4.11 1ih5A1 SER 31 HB3 -0.09 -0.09 -0.08 -0.04 3.93 3.63 1ih5A1 ALA 32 H -0.13 0.60 0.02 -0.55 8.40 8.34 1ih5A1 ALA 32 HA -0.19 -0.10 0.38 -0.75 4.34 3.68 1ih5A1 ALA 32 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.32 1ih5A1 LEU 33 H -0.22 0.63 0.02 -0.55 8.37 8.25 1ih5A1 LEU 33 HA -0.60 0.08 0.51 -0.75 4.35 3.59 1ih5A1 LEU 33 HB2 -0.04 0.11 0.11 -0.04 1.64 1.78 1ih5A1 LEU 33 HB3 0.21 0.00 -0.05 -0.04 1.64 1.76 1ih5A1 LEU 33 HG -0.07 -0.01 -0.03 -0.04 1.64 1.49 1ih5A1 LEU 33 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1ih5A1 LEU 33 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1ih5A1 GLY 34 H -0.28 0.41 -0.16 -0.55 8.43 7.86 1ih5A1 GLY 34 HA2 -0.60 -0.06 0.30 -0.51 4.01 3.14 1ih5A1 GLY 34 HA3 -0.26 -0.01 0.28 -0.51 4.01 3.52 1ih5A1 PHE 35 H -0.39 0.12 -0.63 -0.55 8.34 6.89 1ih5A1 PHE 35 HA 0.05 -0.11 0.38 -0.75 4.62 4.19 1ih5A1 PHE 35 HB2 0.05 -0.22 0.13 -0.04 3.15 3.07 1ih5A1 PHE 35 HB3 0.03 -0.10 0.11 -0.04 3.06 3.06 1ih5A1 PHE 35 HD2 0.08 -0.04 -0.02 -0.04 7.28 7.27 1ih5A1 PHE 35 HE2 0.03 -0.06 0.08 -0.04 7.38 7.39 1ih5A1 PHE 35 HZ 0.02 -0.03 0.02 -0.04 7.32 7.30 1ih5A1 LYS 36 H 0.22 -0.06 0.15 -0.55 8.42 8.17 1ih5A1 LYS 36 HA 0.13 -0.09 0.38 -0.75 4.32 3.99 1ih5A1 LYS 36 HB2 0.04 0.12 0.09 -0.04 1.87 2.08 1ih5A1 LYS 36 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 1ih5A1 LYS 36 HG2 0.06 -0.14 -0.56 -0.04 1.46 0.78 1ih5A1 LYS 36 HG3 -0.19 0.13 -0.06 -0.04 1.46 1.30 1ih5A1 LYS 36 HD2 -0.07 0.01 0.16 -0.04 1.69 1.75 1ih5A1 LYS 36 HD3 -0.29 -0.03 0.14 -0.04 1.68 1.46 1ih5A1 LYS 36 HE2 -0.16 -0.14 0.16 -0.04 2.99 2.81 1ih5A1 LYS 36 HE3 -0.30 0.19 0.07 -0.04 2.99 2.90 1ih5A1 TYR 37 H 0.23 -0.07 0.08 -0.55 8.29 7.98 1ih5A1 TYR 37 HA 0.06 0.25 1.02 -0.75 4.56 5.14 1ih5A1 TYR 37 HB2 0.04 -0.03 0.00 -0.04 3.06 3.03 1ih5A1 TYR 37 HB3 0.03 -0.10 -0.07 -0.04 2.98 2.80 1ih5A1 TYR 37 HD2 0.06 0.17 -0.39 -0.04 7.15 6.95 1ih5A1 TYR 37 HE2 -0.01 0.20 -0.23 -0.04 6.85 6.77 1ih5A1 PRO 38 HA 0.07 0.12 0.40 -0.51 4.44 4.51 1ih5A1 PRO 38 HB2 0.04 -0.03 0.08 -0.04 2.28 2.33 1ih5A1 PRO 38 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 1ih5A1 PRO 38 HG2 0.06 -0.00 0.04 -0.04 2.03 2.08 1ih5A1 PRO 38 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 1ih5A1 PRO 38 HD2 0.15 -0.43 0.26 -0.04 3.68 3.62 1ih5A1 PRO 38 HD3 0.13 0.21 0.17 -0.04 3.65 4.12 1ih5A1 VAL 39 H 0.03 0.08 0.11 -0.55 8.24 7.91 1ih5A1 VAL 39 HA 0.01 0.25 0.61 -0.75 4.13 4.23 1ih5A1 VAL 39 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 1ih5A1 VAL 39 HG13 0.00 0.00 0.11 -0.04 0.97 1.05 1ih5A1 VAL 39 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 1ih5A1 GLY 40 H 0.02 0.10 -0.99 -0.55 8.43 7.02 1ih5A1 GLY 40 HA2 0.01 0.11 0.63 -0.51 4.01 4.24 1ih5A1 GLY 40 HA3 0.02 -0.03 0.24 -0.51 4.01 3.73 1ih5A1 ASN 41 H 0.00 0.05 0.10 -0.55 8.53 8.14 1ih5A1 ASN 41 HA -0.01 0.23 0.79 -0.75 4.76 5.02 1ih5A1 ASN 41 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.88 1ih5A1 ASN 41 HB3 -0.01 0.05 0.07 -0.04 2.79 2.87 1ih5A1 ASN 41 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1ih5A1 ASN 41 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1ih5A1 ASN 42 H -0.02 0.07 0.13 -0.55 8.53 8.16 1ih5A1 ASN 42 HA -0.04 0.05 0.37 -0.75 4.76 4.38 1ih5A1 ASN 42 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 1ih5A1 ASN 42 HB3 -0.05 -0.03 0.06 -0.04 2.79 2.73 1ih5A1 ASN 42 HD21 -0.03 0.02 0.02 -0.04 7.03 7.01 1ih5A1 ASN 42 HD22 -0.04 0.00 0.01 -0.04 7.74 7.68 1ih5A1 GLN 43 H -0.06 -0.07 0.21 -0.55 8.47 8.00 1ih5A1 GLN 43 HA -0.02 0.15 0.67 -0.75 4.36 4.40 1ih5A1 GLN 43 HB2 -0.00 -0.09 0.06 -0.04 2.15 2.07 1ih5A1 GLN 43 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.91 1ih5A1 GLN 43 HG2 0.00 -0.02 0.07 -0.04 2.40 2.41 1ih5A1 GLN 43 HG3 -0.00 0.26 -0.21 -0.04 2.39 2.40 1ih5A1 GLN 43 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.91 1ih5A1 GLN 43 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1ih5A1 THR 44 H -0.11 0.01 0.19 -0.55 8.28 7.82 1ih5A1 THR 44 HA -0.22 0.02 0.48 -0.75 4.39 3.91 1ih5A1 THR 44 HB -0.06 0.15 0.10 -0.04 4.32 4.48 1ih5A1 THR 44 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.02 1ih5A1 ALA 45 H -0.04 0.18 0.20 -0.55 8.40 8.20 1ih5A1 ALA 45 HA 0.02 0.26 0.99 -0.75 4.34 4.85 1ih5A1 ALA 45 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1ih5A1 VAL 46 H 0.03 0.09 0.26 -0.55 8.24 8.07 1ih5A1 VAL 46 HA 0.05 0.27 0.99 -0.75 4.13 4.69 1ih5A1 VAL 46 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1ih5A1 VAL 46 HG13 0.04 0.03 0.10 -0.04 0.97 1.09 1ih5A1 VAL 46 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 1ih5A1 GLN 47 H 0.03 0.05 0.18 -0.55 8.47 8.18 1ih5A1 GLN 47 HA 0.02 0.20 0.65 -0.75 4.36 4.48 1ih5A1 GLN 47 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1ih5A1 GLN 47 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1ih5A1 GLN 47 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1ih5A1 GLN 47 HG3 0.01 0.00 0.10 -0.04 2.39 2.46 1ih5A1 GLN 47 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1ih5A1 GLN 47 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1ih5A1 ASP 48 H 0.05 0.05 -0.40 -0.55 8.40 7.55 1ih5A1 ASP 48 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1ih5A1 ASP 48 HB2 0.12 -0.05 0.00 -0.04 2.71 2.74 1ih5A1 ASP 48 HB3 0.04 0.21 -0.09 -0.04 2.70 2.83 1ih5A1 ASN 49 H 0.05 0.20 -0.11 -0.55 8.53 8.13 1ih5A1 ASN 49 HA -0.01 0.08 0.34 -0.75 4.76 4.41 1ih5A1 ASN 49 HB2 0.04 0.13 0.02 -0.04 2.88 3.03 1ih5A1 ASN 49 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1ih5A1 ASN 49 HD21 0.11 0.09 0.04 -0.04 7.03 7.24 1ih5A1 ASN 49 HD22 0.04 -0.08 0.03 -0.04 7.74 7.69 1ih5A1 VAL 50 H 0.01 0.14 -0.68 -0.55 8.24 7.16 1ih5A1 VAL 50 HA 0.01 0.09 0.46 -0.75 4.13 3.93 1ih5A1 VAL 50 HB 0.00 0.10 -0.08 -0.04 2.12 2.11 1ih5A1 VAL 50 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1ih5A1 VAL 50 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 1ih5A1 LYS 51 H -0.02 0.41 -0.47 -0.55 8.42 7.79 1ih5A1 LYS 51 HA -0.03 0.02 0.52 -0.75 4.32 4.07 1ih5A1 LYS 51 HB2 -0.04 0.34 0.23 -0.04 1.87 2.36 1ih5A1 LYS 51 HB3 -0.04 -0.08 0.05 -0.04 1.79 1.67 1ih5A1 LYS 51 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.39 1ih5A1 LYS 51 HG3 -0.01 0.16 0.17 -0.04 1.46 1.73 1ih5A1 LYS 51 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1ih5A1 LYS 51 HD3 -0.01 -0.07 0.23 -0.04 1.68 1.78 1ih5A1 LYS 51 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 1ih5A1 LYS 51 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1ih5A1 VAL 52 H -0.05 0.30 -0.19 -0.55 8.24 7.75 1ih5A1 VAL 52 HA -0.08 0.02 0.30 -0.75 4.13 3.62 1ih5A1 VAL 52 HB -0.09 0.24 0.09 -0.04 2.12 2.32 1ih5A1 VAL 52 HG13 -0.12 -0.03 -0.03 -0.04 0.97 0.75 1ih5A1 VAL 52 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1ih5A1 SER 53 H -0.08 0.26 -0.56 -0.55 8.46 7.53 1ih5A1 SER 53 HA -0.37 -0.04 0.34 -0.75 4.49 3.67 1ih5A1 SER 53 HB2 -0.03 0.24 0.21 -0.04 3.95 4.33 1ih5A1 SER 53 HB3 -0.00 -0.07 0.27 -0.04 3.93 4.08 1ih5A1 LEU 54 H -0.04 0.33 -0.03 -0.55 8.37 8.09 1ih5A1 LEU 54 HA -0.03 0.09 0.45 -0.75 4.35 4.10 1ih5A1 LEU 54 HB2 -0.04 0.11 0.22 -0.04 1.64 1.90 1ih5A1 LEU 54 HB3 -0.05 -0.00 0.03 -0.04 1.64 1.57 1ih5A1 LEU 54 HG -0.03 -0.03 0.04 -0.04 1.64 1.57 1ih5A1 LEU 54 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 1ih5A1 LEU 54 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1ih5A1 ALA 55 H -0.06 0.57 -0.04 -0.55 8.40 8.32 1ih5A1 ALA 55 HA -0.10 -0.03 0.34 -0.75 4.34 3.79 1ih5A1 ALA 55 HB3 -0.08 0.03 0.03 -0.04 1.41 1.35 1ih5A1 PHE 56 H 0.00 0.71 -0.19 -0.55 8.34 8.31 1ih5A1 PHE 56 HA -0.32 -0.04 0.45 -0.75 4.62 3.96 1ih5A1 PHE 56 HB2 -0.23 -0.07 0.11 -0.04 3.15 2.93 1ih5A1 PHE 56 HB3 -0.32 0.33 0.19 -0.04 3.06 3.22 1ih5A1 PHE 56 HD2 -0.22 0.14 -0.04 -0.04 7.28 7.12 1ih5A1 PHE 56 HE2 -0.02 -0.08 -0.10 -0.04 7.38 7.14 1ih5A1 PHE 56 HZ 0.08 -0.07 -0.07 -0.04 7.32 7.22 1ih5A1 GLY 57 H -0.11 0.61 -0.06 -0.55 8.43 8.32 1ih5A1 GLY 57 HA2 -0.72 -0.09 0.54 -0.51 4.01 3.23 1ih5A1 GLY 57 HA3 -0.21 0.31 0.56 -0.51 4.01 4.16 1ih5A1 LEU 58 H -0.26 0.52 -0.19 -0.55 8.37 7.89 1ih5A1 LEU 58 HA -0.18 0.01 0.61 -0.75 4.35 4.04 1ih5A1 LEU 58 HB2 -0.12 -0.03 0.02 -0.04 1.64 1.47 1ih5A1 LEU 58 HB3 -0.16 0.17 0.16 -0.04 1.64 1.77 1ih5A1 LEU 58 HG -0.09 -0.01 -0.04 -0.04 1.64 1.46 1ih5A1 LEU 58 HD13 -0.12 0.03 -0.15 -0.04 0.93 0.64 1ih5A1 LEU 58 HD23 -0.10 -0.04 -0.11 -0.04 0.89 0.60 1ih5A1 SER 59 H -0.38 0.64 0.09 -0.55 8.46 8.27 1ih5A1 SER 59 HA -0.16 0.03 0.32 -0.75 4.49 3.92 1ih5A1 SER 59 HB2 -1.47 -0.03 -0.08 -0.04 3.95 2.33 1ih5A1 SER 59 HB3 -0.07 -0.01 0.04 -0.04 3.93 3.85 1ih5A1 ILE 60 H -0.75 0.25 -0.67 -0.55 8.25 6.53 1ih5A1 ILE 60 HA -0.37 0.00 0.41 -0.75 4.18 3.46 1ih5A1 ILE 60 HB -0.51 0.21 0.13 -0.04 1.89 1.68 1ih5A1 ILE 60 HG12 -0.93 -0.12 -0.01 -0.04 1.49 0.39 1ih5A1 ILE 60 HG13 -1.42 0.39 0.09 -0.04 1.21 0.24 1ih5A1 ILE 60 HG23 -0.09 -0.05 -0.07 -0.04 0.93 0.67 1ih5A1 ILE 60 HD13 -0.62 -0.02 -0.07 -0.04 0.88 0.13 1ih5A1 ALA 61 H -0.24 0.37 0.01 -0.55 8.40 7.99 1ih5A1 ALA 61 HA -0.09 -0.04 0.51 -0.75 4.34 3.96 1ih5A1 ALA 61 HB3 -0.10 0.07 0.09 -0.04 1.41 1.44 1ih5A1 THR 62 H -0.12 0.67 -0.19 -0.55 8.28 8.09 1ih5A1 THR 62 HA -0.04 -0.02 0.30 -0.75 4.39 3.88 1ih5A1 THR 62 HB -0.02 0.16 -0.01 -0.04 4.32 4.41 1ih5A1 THR 62 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.19 1ih5A1 LEU 63 H -0.04 0.27 -1.07 -0.55 8.37 6.98 1ih5A1 LEU 63 HA -0.00 0.11 0.47 -0.75 4.35 4.18 1ih5A1 LEU 63 HB2 -0.07 0.30 0.20 -0.04 1.64 2.04 1ih5A1 LEU 63 HB3 -0.27 -0.14 -0.04 -0.04 1.64 1.14 1ih5A1 LEU 63 HG 0.19 -0.07 0.12 -0.04 1.64 1.84 1ih5A1 LEU 63 HD13 -0.09 -0.04 0.01 -0.04 0.93 0.78 1ih5A1 LEU 63 HD23 0.19 0.07 -0.03 -0.04 0.89 1.08 1ih5A1 ALA 64 H -0.05 0.48 -0.03 -0.55 8.40 8.26 1ih5A1 ALA 64 HA -0.03 0.03 0.30 -0.75 4.34 3.88 1ih5A1 ALA 64 HB3 -0.00 0.07 0.08 -0.04 1.41 1.52 1ih5A1 GLN 65 H -0.12 0.10 -0.25 -0.55 8.47 7.66 1ih5A1 GLN 65 HA -0.16 0.08 0.11 -0.75 4.36 3.63 1ih5A1 GLN 65 HB2 -0.07 -0.05 0.24 -0.04 2.15 2.23 1ih5A1 GLN 65 HB3 -0.31 0.05 0.03 -0.04 2.02 1.74 1ih5A1 GLN 65 HG2 -0.15 -0.09 0.09 -0.04 2.40 2.20 1ih5A1 GLN 65 HG3 -0.22 -0.01 -0.04 -0.04 2.39 2.08 1ih5A1 GLN 65 HE21 -0.07 -0.05 0.22 -0.04 6.97 7.04 1ih5A1 GLN 65 HE22 -0.07 0.35 0.34 -0.04 7.69 8.26 1ih5A1 SER 66 H 0.03 0.86 0.27 -0.55 8.46 9.08 1ih5A1 SER 66 HA 0.03 0.16 0.64 -0.75 4.49 4.56 1ih5A1 SER 66 HB2 0.03 -0.20 0.22 -0.04 3.95 3.96 1ih5A1 SER 66 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1ih5A1 VAL 67 H 0.05 0.10 0.19 -0.55 8.24 8.03 1ih5A1 VAL 67 HA 0.05 0.20 0.60 -0.75 4.13 4.22 1ih5A1 VAL 67 HB 0.04 -0.06 0.17 -0.04 2.12 2.23 1ih5A1 VAL 67 HG13 0.03 0.01 -0.08 -0.04 0.97 0.88 1ih5A1 VAL 67 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1ih5A1 GLY 68 H 0.09 0.06 0.10 -0.55 8.43 8.13 1ih5A1 GLY 68 HA2 0.04 0.01 0.31 -0.51 4.01 3.87 1ih5A1 GLY 68 HA3 0.18 0.07 0.27 -0.51 4.01 4.02 1ih5A1 HIS 69 H 0.19 0.01 -1.28 -0.55 8.41 6.79 1ih5A1 HIS 69 HA 0.03 0.09 0.66 -0.75 4.63 4.65 1ih5A1 HIS 69 HB2 0.03 0.01 -0.17 -0.04 3.26 3.10 1ih5A1 HIS 69 HB3 0.05 -0.12 0.10 -0.04 3.20 3.19 1ih5A1 HIS 69 HD2 0.03 0.01 -0.11 -0.04 6.97 6.85 1ih5A1 HIS 69 HE1 -0.01 0.05 -0.14 -0.04 7.75 7.60 1ih5A1 ILE 70 H 0.23 0.14 0.09 -0.55 8.25 8.16 1ih5A1 ILE 70 HA 0.09 0.27 0.84 -0.75 4.18 4.62 1ih5A1 ILE 70 HB 0.29 -0.08 -0.10 -0.04 1.89 1.96 1ih5A1 ILE 70 HG12 0.11 0.06 0.01 -0.04 1.49 1.64 1ih5A1 ILE 70 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.19 1ih5A1 ILE 70 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.60 1ih5A1 ILE 70 HD13 0.02 0.05 0.14 -0.04 0.88 1.06 1ih5A1 SER 71 H 0.02 0.15 0.11 -0.55 8.46 8.20 1ih5A1 SER 71 HA 0.01 0.01 0.42 -0.75 4.49 4.18 1ih5A1 SER 71 HB2 -0.01 0.00 0.22 -0.04 3.95 4.11 1ih5A1 SER 71 HB3 -0.01 0.06 0.11 -0.04 3.93 4.06 1ih5A1 GLY 72 H 0.02 -0.06 0.51 -0.55 8.43 8.35 1ih5A1 GLY 72 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1ih5A1 GLY 72 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 1ih5A1 ALA 73 H 0.01 -0.01 0.28 -0.55 8.40 8.14 1ih5A1 ALA 73 HA -0.04 -0.02 0.38 -0.75 4.34 3.90 1ih5A1 ALA 73 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1ih5A1 HIS 74 H 0.10 0.06 0.17 -0.55 8.41 8.19 1ih5A1 HIS 74 HA 0.10 0.04 0.43 -0.75 4.63 4.44 1ih5A1 HIS 74 HB2 0.28 0.04 0.13 -0.04 3.26 3.68 1ih5A1 HIS 74 HB3 0.04 -0.04 0.14 -0.04 3.20 3.30 1ih5A1 HIS 74 HD2 0.07 0.00 -0.46 -0.04 6.97 6.53 1ih5A1 HIS 74 HE1 0.29 -0.03 -0.13 -0.04 7.75 7.84 1ih5A1 LEU 75 H -0.63 0.17 0.12 -0.55 8.37 7.47 1ih5A1 LEU 75 HA -0.09 0.10 0.77 -0.75 4.35 4.39 1ih5A1 LEU 75 HB2 -0.05 -0.11 -0.05 -0.04 1.64 1.39 1ih5A1 LEU 75 HB3 -0.03 0.12 -0.04 -0.04 1.64 1.65 1ih5A1 LEU 75 HG -0.03 0.13 -0.21 -0.04 1.64 1.49 1ih5A1 LEU 75 HD13 0.01 -0.05 0.03 -0.04 0.93 0.88 1ih5A1 LEU 75 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1ih5A1 ASN 76 H 0.12 0.14 0.08 -0.55 8.53 8.32 1ih5A1 ASN 76 HA 0.09 0.19 0.57 -0.75 4.76 4.85 1ih5A1 ASN 76 HB2 0.33 0.05 0.10 -0.04 2.88 3.32 1ih5A1 ASN 76 HB3 0.13 -0.11 -0.04 -0.04 2.79 2.73 1ih5A1 ASN 76 HD21 0.42 0.05 -0.03 -0.04 7.03 7.42 1ih5A1 ASN 76 HD22 0.80 0.03 -0.05 -0.04 7.74 8.48 1ih5A1 PRO 77 HA 0.06 0.13 0.35 -0.51 4.44 4.47 1ih5A1 PRO 77 HB2 -0.04 -0.22 0.29 -0.04 2.28 2.27 1ih5A1 PRO 77 HB3 -0.02 0.14 0.17 -0.04 2.02 2.27 1ih5A1 PRO 77 HG2 -0.06 -0.10 0.15 -0.04 2.03 1.98 1ih5A1 PRO 77 HG3 -0.05 0.11 0.17 -0.04 2.03 2.22 1ih5A1 PRO 77 HD2 0.09 0.08 0.24 -0.04 3.68 4.04 1ih5A1 PRO 77 HD3 0.05 0.27 0.17 -0.04 3.65 4.10 1ih5A1 ALA 78 H 0.07 0.10 0.08 -0.55 8.40 8.10 1ih5A1 ALA 78 HA 0.19 0.07 0.32 -0.75 4.34 4.17 1ih5A1 ALA 78 HB3 0.12 0.02 0.07 -0.04 1.41 1.58 1ih5A1 VAL 79 H 0.07 0.04 -0.49 -0.55 8.24 7.31 1ih5A1 VAL 79 HA 0.05 0.05 0.48 -0.75 4.13 3.95 1ih5A1 VAL 79 HB 0.04 0.05 0.02 -0.04 2.12 2.19 1ih5A1 VAL 79 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1ih5A1 VAL 79 HG23 0.10 -0.00 -0.02 -0.04 0.95 0.99 1ih5A1 THR 80 H 0.03 0.78 0.04 -0.55 8.28 8.59 1ih5A1 THR 80 HA 0.00 0.01 0.26 -0.75 4.39 3.91 1ih5A1 THR 80 HB 0.05 -0.08 0.03 -0.04 4.32 4.29 1ih5A1 THR 80 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.04 1ih5A1 LEU 81 H 0.07 0.36 -0.30 -0.55 8.37 7.96 1ih5A1 LEU 81 HA 0.02 0.01 0.39 -0.75 4.35 4.01 1ih5A1 LEU 81 HB2 0.12 -0.04 -0.04 -0.04 1.64 1.65 1ih5A1 LEU 81 HB3 0.12 0.10 -0.07 -0.04 1.64 1.75 1ih5A1 LEU 81 HG 0.06 -0.05 -0.02 -0.04 1.64 1.59 1ih5A1 LEU 81 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1ih5A1 LEU 81 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1ih5A1 GLY 82 H 0.06 0.51 -0.04 -0.55 8.43 8.41 1ih5A1 GLY 82 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 1ih5A1 GLY 82 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1ih5A1 LEU 83 H -0.01 0.51 -0.30 -0.55 8.37 8.02 1ih5A1 LEU 83 HA -0.05 0.09 0.54 -0.75 4.35 4.17 1ih5A1 LEU 83 HB2 -0.06 0.01 0.03 -0.04 1.64 1.59 1ih5A1 LEU 83 HB3 -0.06 0.01 0.01 -0.04 1.64 1.56 1ih5A1 LEU 83 HG -0.02 0.30 -0.03 -0.04 1.64 1.86 1ih5A1 LEU 83 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1ih5A1 LEU 83 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 1ih5A1 LEU 84 H -0.06 0.42 0.05 -0.55 8.37 8.23 1ih5A1 LEU 84 HA -0.12 0.02 0.36 -0.75 4.35 3.85 1ih5A1 LEU 84 HB2 -0.08 0.07 0.15 -0.04 1.64 1.73 1ih5A1 LEU 84 HB3 -0.14 -0.04 0.04 -0.04 1.64 1.46 1ih5A1 LEU 84 HG -0.14 0.01 0.06 -0.04 1.64 1.53 1ih5A1 LEU 84 HD13 -0.04 0.05 -0.03 -0.04 0.93 0.86 1ih5A1 LEU 84 HD23 -0.27 -0.01 0.05 -0.04 0.89 0.62 1ih5A1 LEU 85 H -0.07 0.41 -0.44 -0.55 8.37 7.72 1ih5A1 LEU 85 HA -0.25 0.08 0.53 -0.75 4.35 3.96 1ih5A1 LEU 85 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 1ih5A1 LEU 85 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.58 1ih5A1 LEU 85 HG -0.02 0.33 -0.08 -0.04 1.64 1.83 1ih5A1 LEU 85 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 1ih5A1 LEU 85 HD23 -0.18 -0.03 -0.11 -0.04 0.89 0.53 1ih5A1 SER 86 H -0.03 0.34 -0.04 -0.55 8.46 8.18 1ih5A1 SER 86 HA 0.02 0.08 0.45 -0.75 4.49 4.30 1ih5A1 SER 86 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 1ih5A1 SER 86 HB3 -0.03 0.06 0.11 -0.04 3.93 4.02 1ih5A1 CYS 87 H -0.06 0.32 -0.37 -0.55 8.50 7.84 1ih5A1 CYS 87 HA -0.02 0.08 0.58 -0.75 4.58 4.46 1ih5A1 CYS 87 HB2 -0.08 -0.00 0.00 -0.04 2.97 2.84 1ih5A1 CYS 87 HB3 -0.06 -0.10 0.04 -0.04 2.97 2.81 1ih5A1 GLN 88 H -0.07 0.28 -0.60 -0.55 8.47 7.53 1ih5A1 GLN 88 HA -0.02 0.01 0.90 -0.75 4.36 4.49 1ih5A1 GLN 88 HB2 -0.18 0.50 0.16 -0.04 2.15 2.60 1ih5A1 GLN 88 HB3 -0.16 0.00 -0.03 -0.04 2.02 1.78 1ih5A1 GLN 88 HG2 -0.12 -0.07 -0.20 -0.04 2.40 1.97 1ih5A1 GLN 88 HG3 -0.05 -0.19 -0.17 -0.04 2.39 1.94 1ih5A1 GLN 88 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 1ih5A1 GLN 88 HE22 -0.02 -0.11 -0.02 -0.04 7.69 7.49 1ih5A1 ILE 89 H 0.03 0.02 0.02 -0.55 8.25 7.78 1ih5A1 ILE 89 HA 0.13 0.30 0.92 -0.75 4.18 4.77 1ih5A1 ILE 89 HB 0.04 -0.08 0.12 -0.04 1.89 1.93 1ih5A1 ILE 89 HG12 0.08 0.04 0.00 -0.04 1.49 1.57 1ih5A1 ILE 89 HG13 0.05 0.11 -0.19 -0.04 1.21 1.14 1ih5A1 ILE 89 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.78 1ih5A1 ILE 89 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1ih5A1 SER 90 H 0.04 0.07 0.15 -0.55 8.46 8.17 1ih5A1 SER 90 HA 0.04 0.05 0.36 -0.75 4.49 4.18 1ih5A1 SER 90 HB2 0.03 -0.04 0.07 -0.04 3.95 3.96 1ih5A1 SER 90 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1ih5A1 ILE 91 H 0.07 -0.05 -0.62 -0.55 8.25 7.10 1ih5A1 ILE 91 HA 0.10 0.23 0.78 -0.75 4.18 4.54 1ih5A1 ILE 91 HB 0.05 -0.07 0.03 -0.04 1.89 1.86 1ih5A1 ILE 91 HG12 0.04 0.18 -0.48 -0.04 1.49 1.19 1ih5A1 ILE 91 HG13 0.03 -0.07 -0.21 -0.04 1.21 0.92 1ih5A1 ILE 91 HG23 0.07 -0.05 0.06 -0.04 0.93 0.96 1ih5A1 ILE 91 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 1ih5A1 PHE 92 H 0.14 0.06 -0.00 -0.55 8.34 7.99 1ih5A1 PHE 92 HA 0.01 0.22 0.42 -0.75 4.62 4.51 1ih5A1 PHE 92 HB2 0.01 0.03 -0.32 -0.04 3.15 2.82 1ih5A1 PHE 92 HB3 0.01 -0.08 0.17 -0.04 3.06 3.12 1ih5A1 PHE 92 HD2 0.01 0.18 0.11 -0.04 7.28 7.54 1ih5A1 PHE 92 HE2 0.02 0.01 0.05 -0.04 7.38 7.42 1ih5A1 PHE 92 HZ 0.03 -0.04 0.01 -0.04 7.32 7.28 1ih5A1 ARG 93 H -0.00 0.23 -0.01 -0.55 8.46 8.12 1ih5A1 ARG 93 HA 0.02 0.12 0.96 -0.75 4.34 4.68 1ih5A1 ARG 93 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 1ih5A1 ARG 93 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 1ih5A1 ARG 93 HG2 0.06 0.06 -0.05 -0.04 1.67 1.71 1ih5A1 ARG 93 HG3 0.08 -0.13 -0.44 -0.04 1.67 1.14 1ih5A1 ARG 93 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 1ih5A1 ARG 93 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 1ih5A1 ALA 94 H -0.03 0.12 0.01 -0.55 8.40 7.95 1ih5A1 ALA 94 HA 0.01 -0.00 0.35 -0.75 4.34 3.95 1ih5A1 ALA 94 HB3 -0.11 0.12 0.08 -0.04 1.41 1.46 1ih5A1 LEU 95 H 0.02 0.16 0.17 -0.55 8.37 8.17 1ih5A1 LEU 95 HA 0.01 0.25 0.75 -0.75 4.35 4.60 1ih5A1 LEU 95 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 1ih5A1 LEU 95 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1ih5A1 LEU 95 HG -0.02 -0.03 -0.12 -0.04 1.64 1.42 1ih5A1 LEU 95 HD13 0.04 0.03 0.09 -0.04 0.93 1.04 1ih5A1 LEU 95 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 1ih5A1 MET 96 H 0.08 0.09 -0.01 -0.55 8.47 8.08 1ih5A1 MET 96 HA 0.03 0.09 0.37 -0.75 4.52 4.26 1ih5A1 MET 96 HB2 0.13 0.00 0.05 -0.04 2.15 2.29 1ih5A1 MET 96 HB3 -0.03 0.07 -0.01 -0.04 2.03 2.02 1ih5A1 MET 96 HG2 0.02 0.11 0.01 -0.04 2.63 2.73 1ih5A1 MET 96 HG3 0.04 0.05 0.04 -0.04 2.56 2.64 1ih5A1 MET 96 HE3 0.04 0.03 0.04 -0.04 2.10 2.17 1ih5A1 TYR 97 H 0.47 0.19 -0.23 -0.55 8.29 8.17 1ih5A1 TYR 97 HA -0.05 0.05 0.31 -0.75 4.56 4.11 1ih5A1 TYR 97 HB2 -0.03 0.09 -0.07 -0.04 3.06 3.01 1ih5A1 TYR 97 HB3 -0.03 0.06 -0.03 -0.04 2.98 2.93 1ih5A1 TYR 97 HD2 -0.03 -0.08 -0.04 -0.04 7.15 6.96 1ih5A1 TYR 97 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 1ih5A1 ILE 98 H 0.10 0.18 -0.64 -0.55 8.25 7.35 1ih5A1 ILE 98 HA 0.06 0.04 0.40 -0.75 4.18 3.93 1ih5A1 ILE 98 HB 0.04 0.13 0.15 -0.04 1.89 2.18 1ih5A1 ILE 98 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 1ih5A1 ILE 98 HG13 0.05 -0.10 0.02 -0.04 1.21 1.13 1ih5A1 ILE 98 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.84 1ih5A1 ILE 98 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1ih5A1 ILE 99 H 0.03 0.54 0.06 -0.55 8.25 8.33 1ih5A1 ILE 99 HA 0.03 0.01 0.38 -0.75 4.18 3.84 1ih5A1 ILE 99 HB 0.01 0.10 0.14 -0.04 1.89 2.10 1ih5A1 ILE 99 HG12 0.03 0.01 0.01 -0.04 1.49 1.50 1ih5A1 ILE 99 HG13 0.03 -0.04 0.04 -0.04 1.21 1.19 1ih5A1 ILE 99 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 1ih5A1 ILE 99 HD13 0.03 0.12 -0.20 -0.04 0.88 0.79 1ih5A1 ALA 100 H -0.03 0.57 -0.24 -0.55 8.40 8.15 1ih5A1 ALA 100 HA -0.14 0.00 0.36 -0.75 4.34 3.80 1ih5A1 ALA 100 HB3 -0.15 0.04 0.06 -0.04 1.41 1.32 1ih5A1 GLN 101 H 0.01 0.57 -0.16 -0.55 8.47 8.34 1ih5A1 GLN 101 HA 0.01 0.00 0.35 -0.75 4.36 3.97 1ih5A1 GLN 101 HB2 0.03 0.24 0.26 -0.04 2.15 2.64 1ih5A1 GLN 101 HB3 0.03 -0.09 0.06 -0.04 2.02 1.98 1ih5A1 GLN 101 HG2 -0.02 -0.05 0.11 -0.04 2.40 2.39 1ih5A1 GLN 101 HG3 -0.03 0.11 0.07 -0.04 2.39 2.50 1ih5A1 GLN 101 HE21 0.10 -0.12 -0.01 -0.04 6.97 6.89 1ih5A1 GLN 101 HE22 -0.14 -0.06 0.05 -0.04 7.69 7.50 1ih5A1 CYS 102 H 0.04 0.60 -0.06 -0.55 8.50 8.53 1ih5A1 CYS 102 HA 0.06 -0.08 0.44 -0.75 4.58 4.25 1ih5A1 CYS 102 HB2 0.05 0.14 0.17 -0.04 2.97 3.29 1ih5A1 CYS 102 HB3 0.05 0.01 -0.02 -0.04 2.97 2.97 1ih5A1 VAL 103 H 0.02 0.63 -0.14 -0.55 8.24 8.20 1ih5A1 VAL 103 HA 0.05 -0.01 0.40 -0.75 4.13 3.83 1ih5A1 VAL 103 HB -0.06 0.13 0.22 -0.04 2.12 2.38 1ih5A1 VAL 103 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.77 1ih5A1 VAL 103 HG23 -0.01 0.14 0.07 -0.04 0.95 1.11 1ih5A1 GLY 104 H 0.03 0.71 0.04 -0.55 8.43 8.65 1ih5A1 GLY 104 HA2 0.22 -0.03 0.43 -0.51 4.01 4.13 1ih5A1 GLY 104 HA3 0.12 0.06 0.34 -0.51 4.01 4.02 1ih5A1 ALA 105 H 0.08 0.44 -0.52 -0.55 8.40 7.86 1ih5A1 ALA 105 HA 0.08 -0.03 0.43 -0.75 4.34 4.07 1ih5A1 ALA 105 HB3 0.11 0.03 0.16 -0.04 1.41 1.66 1ih5A1 ILE 106 H 0.13 0.58 0.01 -0.55 8.25 8.42 1ih5A1 ILE 106 HA 0.03 -0.03 0.37 -0.75 4.18 3.80 1ih5A1 ILE 106 HB 0.10 0.10 0.18 -0.04 1.89 2.23 1ih5A1 ILE 106 HG12 0.71 -0.08 0.01 -0.04 1.49 2.09 1ih5A1 ILE 106 HG13 0.29 0.15 0.16 -0.04 1.21 1.77 1ih5A1 ILE 106 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 1ih5A1 ILE 106 HD13 0.13 -0.05 -0.01 -0.04 0.88 0.91 1ih5A1 VAL 107 H 0.08 0.41 -0.07 -0.55 8.24 8.11 1ih5A1 VAL 107 HA 0.03 0.05 0.43 -0.75 4.13 3.89 1ih5A1 VAL 107 HB 0.30 0.10 0.02 -0.04 2.12 2.51 1ih5A1 VAL 107 HG13 0.09 -0.01 0.00 -0.04 0.97 1.01 1ih5A1 VAL 107 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 1ih5A1 ALA 108 H 0.08 0.48 -0.24 -0.55 8.40 8.17 1ih5A1 ALA 108 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1ih5A1 ALA 108 HB3 0.03 0.09 -0.01 -0.04 1.41 1.47 1ih5A1 THR 109 H -0.02 0.40 -0.35 -0.55 8.28 7.77 1ih5A1 THR 109 HA -0.05 0.06 0.49 -0.75 4.39 4.14 1ih5A1 THR 109 HB -0.14 0.02 0.13 -0.04 4.32 4.29 1ih5A1 THR 109 HG23 -0.07 0.11 0.05 -0.04 1.22 1.26 1ih5A1 ALA 110 H -0.03 0.42 -0.47 -0.55 8.40 7.76 1ih5A1 ALA 110 HA -0.06 0.10 0.68 -0.75 4.34 4.30 1ih5A1 ALA 110 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1ih5A1 ILE 111 H -0.05 0.42 0.03 -0.55 8.25 8.11 1ih5A1 ILE 111 HA -0.11 0.04 0.46 -0.75 4.18 3.81 1ih5A1 ILE 111 HB -0.09 0.10 0.07 -0.04 1.89 1.94 1ih5A1 ILE 111 HG12 -0.05 -0.03 0.00 -0.04 1.49 1.38 1ih5A1 ILE 111 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 1ih5A1 ILE 111 HG23 -0.26 -0.01 -0.11 -0.04 0.93 0.51 1ih5A1 ILE 111 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1ih5A1 LEU 112 H -0.10 0.19 -0.40 -0.55 8.37 7.50 1ih5A1 LEU 112 HA -0.23 -0.02 0.26 -0.75 4.35 3.61 1ih5A1 LEU 112 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 1ih5A1 LEU 112 HB3 -0.03 0.06 0.05 -0.04 1.64 1.67 1ih5A1 LEU 112 HG -0.07 0.04 -0.13 -0.04 1.64 1.44 1ih5A1 LEU 112 HD13 -0.04 0.02 -0.23 -0.04 0.93 0.64 1ih5A1 LEU 112 HD23 -0.06 -0.06 0.07 -0.04 0.89 0.80 1ih5A1 SER 113 H -0.09 0.18 -0.44 -0.55 8.46 7.56 1ih5A1 SER 113 HA -0.04 -0.01 0.27 -0.75 4.49 3.97 1ih5A1 SER 113 HB2 -0.06 0.11 0.11 -0.04 3.95 4.07 1ih5A1 SER 113 HB3 -0.07 -0.23 0.18 -0.04 3.93 3.77 1ih5A1 GLY 114 H -0.08 0.07 0.04 -0.55 8.43 7.91 1ih5A1 GLY 114 HA2 -0.06 0.01 0.33 -0.51 4.01 3.77 1ih5A1 GLY 114 HA3 -0.10 0.10 0.40 -0.51 4.01 3.90 1ih5A1 ILE 115 H 0.01 0.16 0.19 -0.55 8.25 8.06 1ih5A1 ILE 115 HA 0.02 0.04 0.41 -0.75 4.18 3.90 1ih5A1 ILE 115 HB 0.05 0.05 -0.01 -0.04 1.89 1.94 1ih5A1 ILE 115 HG12 0.06 0.02 0.07 -0.04 1.49 1.59 1ih5A1 ILE 115 HG13 0.07 -0.09 0.22 -0.04 1.21 1.37 1ih5A1 ILE 115 HG23 0.03 0.00 0.06 -0.04 0.93 0.97 1ih5A1 ILE 115 HD13 0.08 0.04 -0.05 -0.04 0.88 0.91 1ih5A1 THR 116 H 0.08 0.17 -0.12 -0.55 8.28 7.86 1ih5A1 THR 116 HA 0.18 0.02 0.30 -0.75 4.39 4.14 1ih5A1 THR 116 HB 0.08 0.14 0.10 -0.04 4.32 4.59 1ih5A1 THR 116 HG23 0.17 -0.00 -0.09 -0.04 1.22 1.25 1ih5A1 SER 117 H 0.03 0.30 -0.34 -0.55 8.46 7.91 1ih5A1 SER 117 HA 0.02 0.07 0.38 -0.75 4.49 4.20 1ih5A1 SER 117 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.87 1ih5A1 SER 117 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 1ih5A1 SER 118 H 0.02 0.22 -0.24 -0.55 8.46 7.91 1ih5A1 SER 118 HA 0.00 0.03 0.47 -0.75 4.49 4.24 1ih5A1 SER 118 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 1ih5A1 SER 118 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1ih5A1 LEU 119 H 0.05 0.50 -0.08 -0.55 8.37 8.29 1ih5A1 LEU 119 HA 0.01 0.10 0.64 -0.75 4.35 4.35 1ih5A1 LEU 119 HB2 0.09 0.08 0.04 -0.04 1.64 1.81 1ih5A1 LEU 119 HB3 0.08 -0.00 0.06 -0.04 1.64 1.74 1ih5A1 LEU 119 HG 0.04 -0.06 -0.06 -0.04 1.64 1.52 1ih5A1 LEU 119 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 1ih5A1 LEU 119 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 1ih5A1 THR 120 H -0.01 0.18 -0.43 -0.55 8.28 7.47 1ih5A1 THR 120 HA -0.20 0.13 0.66 -0.75 4.39 4.23 1ih5A1 THR 120 HB -0.05 -0.02 -0.04 -0.04 4.32 4.17 1ih5A1 THR 120 HG23 -0.21 -0.02 0.07 -0.04 1.22 1.02 1ih5A1 GLY 121 H -0.13 0.14 0.14 -0.55 8.43 8.04 1ih5A1 GLY 121 HA2 -0.04 0.10 0.54 -0.51 4.01 4.10 1ih5A1 GLY 121 HA3 -0.06 0.00 0.29 -0.51 4.01 3.74 1ih5A1 ASN 122 H -0.03 0.11 0.13 -0.55 8.53 8.20 1ih5A1 ASN 122 HA -0.02 0.08 0.26 -0.75 4.76 4.33 1ih5A1 ASN 122 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.96 1ih5A1 ASN 122 HB3 -0.02 0.00 0.05 -0.04 2.79 2.79 1ih5A1 ASN 122 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1ih5A1 ASN 122 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1ih5A1 SER 123 H -0.02 -0.00 -0.23 -0.55 8.46 7.66 1ih5A1 SER 123 HA -0.01 0.11 0.48 -0.75 4.49 4.31 1ih5A1 SER 123 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1ih5A1 SER 123 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 1ih5A1 LEU 124 H -0.02 0.39 -0.20 -0.55 8.37 7.99 1ih5A1 LEU 124 HA 0.01 0.03 0.27 -0.75 4.35 3.90 1ih5A1 LEU 124 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 1ih5A1 LEU 124 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 1ih5A1 LEU 124 HG -0.00 -0.41 0.11 -0.04 1.64 1.29 1ih5A1 LEU 124 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 1ih5A1 LEU 124 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 1ih5A1 GLY 125 H -0.00 0.06 -0.06 -0.55 8.43 7.89 1ih5A1 GLY 125 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.89 1ih5A1 GLY 125 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 1ih5A1 ARG 126 H -0.01 0.16 0.12 -0.55 8.46 8.18 1ih5A1 ARG 126 HA 0.00 0.05 0.28 -0.75 4.34 3.92 1ih5A1 ARG 126 HB2 -0.02 0.03 0.16 -0.04 1.90 2.03 1ih5A1 ARG 126 HB3 -0.04 0.04 0.07 -0.04 1.80 1.83 1ih5A1 ARG 126 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.68 1ih5A1 ARG 126 HG3 -0.02 0.02 0.02 -0.04 1.67 1.64 1ih5A1 ARG 126 HD2 -0.05 0.00 -0.23 -0.04 3.22 2.91 1ih5A1 ARG 126 HD3 -0.03 -0.06 0.05 -0.04 3.22 3.14 1ih5A1 ASN 127 H -0.03 0.18 -0.35 -0.55 8.53 7.78 1ih5A1 ASN 127 HA -0.03 0.10 0.53 -0.75 4.76 4.60 1ih5A1 ASN 127 HB2 -0.13 0.07 -0.07 -0.04 2.88 2.71 1ih5A1 ASN 127 HB3 -0.11 -0.11 0.10 -0.04 2.79 2.63 1ih5A1 ASN 127 HD21 -0.07 0.09 -0.09 -0.04 7.03 6.92 1ih5A1 ASN 127 HD22 -0.07 0.03 -0.11 -0.04 7.74 7.55 1ih5A1 ASP 128 H -0.09 0.06 0.09 -0.55 8.40 7.91 1ih5A1 ASP 128 HA -0.01 0.07 0.35 -0.75 4.63 4.28 1ih5A1 ASP 128 HB2 -0.02 -0.26 0.22 -0.04 2.71 2.61 1ih5A1 ASP 128 HB3 -0.09 0.01 0.19 -0.04 2.70 2.76 1ih5A1 LEU 129 H 0.03 -0.28 0.26 -0.55 8.37 7.83 1ih5A1 LEU 129 HA 0.00 0.16 0.73 -0.75 4.35 4.49 1ih5A1 LEU 129 HB2 0.04 -0.06 0.05 -0.04 1.64 1.63 1ih5A1 LEU 129 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1ih5A1 LEU 129 HG -0.01 0.23 -0.67 -0.04 1.64 1.15 1ih5A1 LEU 129 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1ih5A1 LEU 129 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1ih5A1 ALA 130 H 0.07 -0.07 0.23 -0.55 8.40 8.10 1ih5A1 ALA 130 HA 0.19 0.21 0.75 -0.75 4.34 4.73 1ih5A1 ALA 130 HB3 0.10 0.03 0.01 -0.04 1.41 1.51 1ih5A1 ASP 131 H 0.08 -0.22 0.16 -0.55 8.40 7.87 1ih5A1 ASP 131 HA 0.03 0.00 0.52 -0.75 4.63 4.42 1ih5A1 ASP 131 HB2 -0.02 -0.07 0.28 -0.04 2.71 2.85 1ih5A1 ASP 131 HB3 0.03 -0.03 0.20 -0.04 2.70 2.86 1ih5A1 GLY 132 H 0.05 0.05 0.24 -0.55 8.43 8.22 1ih5A1 GLY 132 HA2 0.14 0.02 0.40 -0.51 4.01 4.06 1ih5A1 GLY 132 HA3 0.10 -0.04 0.41 -0.51 4.01 3.97 1ih5A1 VAL 133 H 0.20 0.13 0.15 -0.55 8.24 8.16 1ih5A1 VAL 133 HA 0.06 0.19 0.94 -0.75 4.13 4.57 1ih5A1 VAL 133 HB 0.10 -0.04 0.16 -0.04 2.12 2.30 1ih5A1 VAL 133 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 1ih5A1 VAL 133 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 1ih5A1 ASN 134 H 0.04 0.34 0.07 -0.55 8.53 8.43 1ih5A1 ASN 134 HA 0.03 -0.04 0.49 -0.75 4.76 4.49 1ih5A1 ASN 134 HB2 0.02 -0.14 0.12 -0.04 2.88 2.84 1ih5A1 ASN 134 HB3 0.06 0.18 0.21 -0.04 2.79 3.19 1ih5A1 ASN 134 HD21 -0.01 0.06 0.04 -0.04 7.03 7.09 1ih5A1 ASN 134 HD22 -0.00 -0.13 0.04 -0.04 7.74 7.61 1ih5A1 SER 135 H 0.00 0.10 0.15 -0.55 8.46 8.17 1ih5A1 SER 135 HA -0.03 0.16 0.42 -0.75 4.49 4.28 1ih5A1 SER 135 HB2 -0.02 0.09 0.16 -0.04 3.95 4.14 1ih5A1 SER 135 HB3 -0.01 0.02 0.16 -0.04 3.93 4.07 1ih5A1 GLY 136 H -0.07 0.18 0.12 -0.55 8.43 8.11 1ih5A1 GLY 136 HA2 -0.09 0.13 0.32 -0.51 4.01 3.87 1ih5A1 GLY 136 HA3 -0.08 0.05 0.38 -0.51 4.01 3.85 1ih5A1 GLN 137 H -0.02 0.34 -1.06 -0.55 8.47 7.18 1ih5A1 GLN 137 HA -0.01 0.21 0.83 -0.75 4.36 4.65 1ih5A1 GLN 137 HB2 0.00 0.01 -0.01 -0.04 2.15 2.11 1ih5A1 GLN 137 HB3 -0.00 0.05 -0.05 -0.04 2.02 1.97 1ih5A1 GLN 137 HG2 -0.00 0.04 -0.06 -0.04 2.40 2.34 1ih5A1 GLN 137 HG3 -0.01 -0.18 -0.23 -0.04 2.39 1.93 1ih5A1 GLN 137 HE21 0.02 0.11 0.10 -0.04 6.97 7.16 1ih5A1 GLN 137 HE22 0.01 -0.19 0.10 -0.04 7.69 7.57 1ih5A1 GLY 138 H -0.01 0.51 -0.01 -0.55 8.43 8.37 1ih5A1 GLY 138 HA2 0.01 0.07 0.63 -0.51 4.01 4.21 1ih5A1 GLY 138 HA3 0.00 0.11 0.37 -0.51 4.01 3.98 1ih5A1 LEU 139 H 0.01 0.44 -0.44 -0.55 8.37 7.82 1ih5A1 LEU 139 HA 0.02 0.18 0.76 -0.75 4.35 4.56 1ih5A1 LEU 139 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 1ih5A1 LEU 139 HB3 -0.01 0.02 -0.16 -0.04 1.64 1.45 1ih5A1 LEU 139 HG -0.00 -0.11 -0.47 -0.04 1.64 1.01 1ih5A1 LEU 139 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 1ih5A1 LEU 139 HD23 -0.03 0.07 -0.12 -0.04 0.89 0.77 1ih5A1 GLY 140 H 0.01 0.18 0.03 -0.55 8.43 8.10 1ih5A1 GLY 140 HA2 0.02 0.12 0.45 -0.51 4.01 4.10 1ih5A1 GLY 140 HA3 0.02 0.12 0.31 -0.51 4.01 3.94 1ih5A1 ILE 141 H 0.01 0.12 -0.19 -0.55 8.25 7.65 1ih5A1 ILE 141 HA 0.02 0.09 0.33 -0.75 4.18 3.86 1ih5A1 ILE 141 HB -0.01 0.05 0.03 -0.04 1.89 1.91 1ih5A1 ILE 141 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 1ih5A1 ILE 141 HG13 -0.00 -0.14 -0.09 -0.04 1.21 0.94 1ih5A1 ILE 141 HG23 0.01 0.03 -0.00 -0.04 0.93 0.92 1ih5A1 ILE 141 HD13 -0.08 0.05 -0.02 -0.04 0.88 0.79 1ih5A1 GLU 142 H 0.02 0.18 -0.17 -0.55 8.60 8.09 1ih5A1 GLU 142 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1ih5A1 GLU 142 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 1ih5A1 GLU 142 HB3 0.09 0.06 -0.06 -0.04 1.99 2.04 1ih5A1 GLU 142 HG2 0.12 0.14 0.06 -0.04 2.34 2.62 1ih5A1 GLU 142 HG3 0.02 -0.14 0.11 -0.04 2.34 2.29 1ih5A1 ILE 143 H 0.04 0.26 -0.75 -0.55 8.25 7.25 1ih5A1 ILE 143 HA 0.06 -0.06 0.33 -0.75 4.18 3.76 1ih5A1 ILE 143 HB 0.03 0.31 0.19 -0.04 1.89 2.37 1ih5A1 ILE 143 HG12 0.06 -0.15 -0.01 -0.04 1.49 1.35 1ih5A1 ILE 143 HG13 0.05 0.24 0.10 -0.04 1.21 1.56 1ih5A1 ILE 143 HG23 0.03 -0.04 -0.18 -0.04 0.93 0.70 1ih5A1 ILE 143 HD13 0.03 -0.05 -0.05 -0.04 0.88 0.78 1ih5A1 ILE 144 H 0.02 0.53 0.05 -0.55 8.25 8.31 1ih5A1 ILE 144 HA 0.02 0.03 0.45 -0.75 4.18 3.93 1ih5A1 ILE 144 HB 0.02 0.05 0.13 -0.04 1.89 2.04 1ih5A1 ILE 144 HG12 0.02 0.02 -0.02 -0.04 1.49 1.46 1ih5A1 ILE 144 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 1ih5A1 ILE 144 HG23 0.02 0.11 -0.03 -0.04 0.93 0.98 1ih5A1 ILE 144 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 1ih5A1 GLY 145 H 0.01 0.54 -0.12 -0.55 8.43 8.31 1ih5A1 GLY 145 HA2 0.00 0.05 0.41 -0.51 4.01 3.96 1ih5A1 GLY 145 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1ih5A1 THR 146 H 0.02 0.38 -0.58 -0.55 8.28 7.55 1ih5A1 THR 146 HA 0.00 0.00 0.54 -0.75 4.39 4.18 1ih5A1 THR 146 HB 0.05 0.17 0.15 -0.04 4.32 4.65 1ih5A1 THR 146 HG23 0.06 -0.06 -0.06 -0.04 1.22 1.13 1ih5A1 LEU 147 H 0.02 0.43 -0.11 -0.55 8.37 8.17 1ih5A1 LEU 147 HA 0.02 0.04 0.39 -0.75 4.35 4.05 1ih5A1 LEU 147 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 1ih5A1 LEU 147 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1ih5A1 LEU 147 HG 0.02 0.11 0.23 -0.04 1.64 1.96 1ih5A1 LEU 147 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1ih5A1 LEU 147 HD23 0.02 -0.06 -0.04 -0.04 0.89 0.77 1ih5A1 GLN 148 H 0.02 0.21 -0.67 -0.55 8.47 7.49 1ih5A1 GLN 148 HA 0.03 0.11 0.36 -0.75 4.36 4.10 1ih5A1 GLN 148 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 1ih5A1 GLN 148 HB3 0.01 0.20 0.18 -0.04 2.02 2.37 1ih5A1 GLN 148 HG2 0.03 -0.05 -0.31 -0.04 2.40 2.03 1ih5A1 GLN 148 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 1ih5A1 GLN 148 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.98 1ih5A1 GLN 148 HE22 0.05 -0.10 -0.28 -0.04 7.69 7.32 1ih5A1 LEU 149 H 0.02 0.30 -0.02 -0.55 8.37 8.12 1ih5A1 LEU 149 HA 0.04 0.02 0.36 -0.75 4.35 4.02 1ih5A1 LEU 149 HB2 0.07 0.02 -0.04 -0.04 1.64 1.65 1ih5A1 LEU 149 HB3 0.09 -0.02 0.10 -0.04 1.64 1.76 1ih5A1 LEU 149 HG 0.02 0.13 0.17 -0.04 1.64 1.92 1ih5A1 LEU 149 HD13 0.05 -0.03 0.03 -0.04 0.93 0.93 1ih5A1 LEU 149 HD23 0.00 -0.02 0.15 -0.04 0.89 0.97 1ih5A1 VAL 150 H 0.03 0.45 -0.18 -0.55 8.24 7.99 1ih5A1 VAL 150 HA 0.01 -0.01 0.32 -0.75 4.13 3.69 1ih5A1 VAL 150 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1ih5A1 VAL 150 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1ih5A1 VAL 150 HG23 0.04 0.02 0.01 -0.04 0.95 0.97 1ih5A1 LEU 151 H 0.00 0.55 -0.45 -0.55 8.37 7.93 1ih5A1 LEU 151 HA -0.10 0.04 0.54 -0.75 4.35 4.07 1ih5A1 LEU 151 HB2 0.03 0.64 0.31 -0.04 1.64 2.57 1ih5A1 LEU 151 HB3 0.04 -0.08 0.00 -0.04 1.64 1.57 1ih5A1 LEU 151 HG 0.05 -0.03 0.07 -0.04 1.64 1.69 1ih5A1 LEU 151 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 1ih5A1 LEU 151 HD23 0.18 -0.02 0.06 -0.04 0.89 1.07 1ih5A1 CYS 152 H 0.01 0.49 -0.07 -0.55 8.50 8.39 1ih5A1 CYS 152 HA 0.01 0.03 0.44 -0.75 4.58 4.30 1ih5A1 CYS 152 HB2 0.02 0.07 0.24 -0.04 2.97 3.25 1ih5A1 CYS 152 HB3 0.02 -0.10 -0.01 -0.04 2.97 2.84 1ih5A1 VAL 153 H -0.01 0.61 -0.03 -0.55 8.24 8.26 1ih5A1 VAL 153 HA -0.02 -0.01 0.40 -0.75 4.13 3.76 1ih5A1 VAL 153 HB -0.03 0.09 -0.08 -0.04 2.12 2.06 1ih5A1 VAL 153 HG13 -0.01 0.00 0.00 -0.04 0.97 0.92 1ih5A1 VAL 153 HG23 0.02 0.07 0.03 -0.04 0.95 1.03 1ih5A1 LEU 154 H -0.11 0.32 -0.32 -0.55 8.37 7.71 1ih5A1 LEU 154 HA -0.18 0.06 0.45 -0.75 4.35 3.92 1ih5A1 LEU 154 HB2 -0.30 0.03 0.28 -0.04 1.64 1.60 1ih5A1 LEU 154 HB3 -0.88 -0.00 -0.01 -0.04 1.64 0.71 1ih5A1 LEU 154 HG -0.16 -0.07 0.01 -0.04 1.64 1.39 1ih5A1 LEU 154 HD13 -0.13 0.11 -0.17 -0.04 0.93 0.70 1ih5A1 LEU 154 HD23 -0.27 -0.00 0.01 -0.04 0.89 0.58 1ih5A1 ALA 155 H -0.15 0.70 -0.05 -0.55 8.40 8.35 1ih5A1 ALA 155 HA 0.16 -0.02 0.44 -0.75 4.34 4.17 1ih5A1 ALA 155 HB3 0.10 0.01 0.13 -0.04 1.41 1.61 1ih5A1 THR 156 H -0.02 0.48 -0.21 -0.55 8.28 7.98 1ih5A1 THR 156 HA 0.02 0.00 0.32 -0.75 4.39 3.98 1ih5A1 THR 156 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1ih5A1 THR 156 HG23 -0.00 -0.05 -0.08 -0.04 1.22 1.05 1ih5A1 THR 157 H -0.03 0.33 -0.48 -0.55 8.28 7.55 1ih5A1 THR 157 HA -0.00 0.01 0.56 -0.75 4.39 4.20 1ih5A1 THR 157 HB -0.04 0.10 0.13 -0.04 4.32 4.47 1ih5A1 THR 157 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.07 1ih5A1 ASP 158 H 0.01 0.40 -0.09 -0.55 8.40 8.18 1ih5A1 ASP 158 HA 0.05 0.01 0.46 -0.75 4.63 4.40 1ih5A1 ASP 158 HB2 0.16 0.15 0.17 -0.04 2.71 3.15 1ih5A1 ASP 158 HB3 0.20 -0.24 0.27 -0.04 2.70 2.90 1ih5A1 ARG 159 H 0.10 0.13 0.11 -0.55 8.46 8.25 1ih5A1 ARG 159 HA 0.04 -0.12 0.34 -0.75 4.34 3.84 1ih5A1 ARG 159 HB2 0.03 0.01 -0.04 -0.04 1.90 1.86 1ih5A1 ARG 159 HB3 0.05 -0.03 0.12 -0.04 1.80 1.91 1ih5A1 ARG 159 HG2 0.08 0.22 0.10 -0.04 1.67 2.02 1ih5A1 ARG 159 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.66 1ih5A1 ARG 159 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1ih5A1 ARG 159 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 1ih5A1 ARG 160 H 0.02 -0.07 0.12 -0.55 8.46 7.98 1ih5A1 ARG 160 HA 0.01 0.17 0.79 -0.75 4.34 4.56 1ih5A1 ARG 160 HB2 0.01 -0.07 0.00 -0.04 1.90 1.80 1ih5A1 ARG 160 HB3 0.01 0.33 -0.16 -0.04 1.80 1.94 1ih5A1 ARG 160 HG2 0.01 -0.78 0.25 -0.04 1.67 1.11 1ih5A1 ARG 160 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1ih5A1 ARG 160 HD2 0.01 0.11 0.08 -0.04 3.22 3.38 1ih5A1 ARG 160 HD3 0.02 0.26 0.16 -0.04 3.22 3.62 1ih5A1 ARG 161 H 0.01 0.17 0.15 -0.55 8.46 8.23 1ih5A1 ARG 161 HA 0.01 0.07 0.34 -0.75 4.34 4.00 1ih5A1 ARG 161 HB2 0.01 -0.02 0.16 -0.04 1.90 2.00 1ih5A1 ARG 161 HB3 0.00 0.04 -0.04 -0.04 1.80 1.77 1ih5A1 ARG 161 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1ih5A1 ARG 161 HG3 0.00 0.02 0.10 -0.04 1.67 1.75 1ih5A1 ARG 161 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1ih5A1 ARG 161 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 1ih5A1 ARG 162 H 0.01 -0.02 -0.65 -0.55 8.46 7.25 1ih5A1 ARG 162 HA 0.01 0.20 0.76 -0.75 4.34 4.54 1ih5A1 ARG 162 HB2 0.00 -0.09 -0.06 -0.04 1.90 1.71 1ih5A1 ARG 162 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 1ih5A1 ARG 162 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1ih5A1 ARG 162 HG3 0.00 0.14 0.01 -0.04 1.67 1.78 1ih5A1 ARG 162 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 1ih5A1 ARG 162 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1ih5A1 ASP 163 H 0.01 0.20 -0.18 -0.55 8.40 7.88 1ih5A1 ASP 163 HA 0.01 0.16 0.73 -0.75 4.63 4.78 1ih5A1 ASP 163 HB2 0.02 -0.00 -0.40 -0.04 2.71 2.28 1ih5A1 ASP 163 HB3 0.01 -0.23 0.08 -0.04 2.70 2.52 1ih5A1 LEU 164 H 0.01 0.12 -0.00 -0.55 8.37 7.95 1ih5A1 LEU 164 HA 0.00 0.26 0.87 -0.75 4.35 4.73 1ih5A1 LEU 164 HB2 0.00 -0.08 0.17 -0.04 1.64 1.68 1ih5A1 LEU 164 HB3 0.00 0.11 0.02 -0.04 1.64 1.73 1ih5A1 LEU 164 HG 0.01 0.05 0.06 -0.04 1.64 1.72 1ih5A1 LEU 164 HD13 0.00 -0.10 0.06 -0.04 0.93 0.85 1ih5A1 LEU 164 HD23 0.01 0.04 -0.08 -0.04 0.89 0.81 1ih5A1 GLY 165 H 0.00 -0.27 0.22 -0.55 8.43 7.84 1ih5A1 GLY 165 HA2 0.00 0.09 0.38 -0.51 4.01 3.98 1ih5A1 GLY 165 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 1ih5A1 GLY 166 H 0.00 -0.24 0.13 -0.55 8.43 7.77 1ih5A1 GLY 166 HA2 -0.00 -0.05 0.38 -0.51 4.01 3.83 1ih5A1 GLY 166 HA3 -0.00 0.30 0.89 -0.51 4.01 4.69 1ih5A1 SER 167 H -0.01 0.07 0.04 -0.55 8.46 8.01 1ih5A1 SER 167 HA -0.01 0.24 0.79 -0.75 4.49 4.76 1ih5A1 SER 167 HB2 -0.00 0.11 0.00 -0.04 3.95 4.01 1ih5A1 SER 167 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.91 1ih5A1 ALA 168 H -0.01 0.19 0.20 -0.55 8.40 8.23 1ih5A1 ALA 168 HA -0.02 0.15 0.41 -0.75 4.34 4.12 1ih5A1 ALA 168 HB3 -0.02 0.10 0.05 -0.04 1.41 1.50 1ih5A1 PRO 169 HA -0.03 0.05 0.46 -0.51 4.44 4.41 1ih5A1 PRO 169 HB2 -0.05 0.03 0.23 -0.04 2.28 2.45 1ih5A1 PRO 169 HB3 -0.04 0.05 0.16 -0.04 2.02 2.16 1ih5A1 PRO 169 HG2 -0.03 0.08 0.09 -0.04 2.03 2.13 1ih5A1 PRO 169 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1ih5A1 PRO 169 HD2 -0.03 0.17 0.15 -0.04 3.68 3.93 1ih5A1 PRO 169 HD3 -0.02 0.15 0.20 -0.04 3.65 3.93 1ih5A1 LEU 170 H -0.03 0.66 -0.28 -0.55 8.37 8.18 1ih5A1 LEU 170 HA -0.07 0.20 0.70 -0.75 4.35 4.42 1ih5A1 LEU 170 HB2 -0.05 0.06 -0.02 -0.04 1.64 1.60 1ih5A1 LEU 170 HB3 -0.03 0.03 -0.00 -0.04 1.64 1.59 1ih5A1 LEU 170 HG -0.03 -0.02 -0.67 -0.04 1.64 0.88 1ih5A1 LEU 170 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.75 1ih5A1 LEU 170 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.77 1ih5A1 ALA 171 H -0.02 0.28 0.22 -0.55 8.40 8.33 1ih5A1 ALA 171 HA -0.01 0.09 0.37 -0.75 4.34 4.04 1ih5A1 ALA 171 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1ih5A1 ILE 172 H -0.02 0.14 -0.31 -0.55 8.25 7.51 1ih5A1 ILE 172 HA 0.02 0.07 0.48 -0.75 4.18 3.99 1ih5A1 ILE 172 HB -0.02 0.07 0.00 -0.04 1.89 1.90 1ih5A1 ILE 172 HG12 0.01 0.09 -0.05 -0.04 1.49 1.50 1ih5A1 ILE 172 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 1ih5A1 ILE 172 HG23 0.04 0.01 -0.10 -0.04 0.93 0.85 1ih5A1 ILE 172 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1ih5A1 GLY 173 H -0.06 0.15 -0.29 -0.55 8.43 7.69 1ih5A1 GLY 173 HA2 -0.13 -0.01 0.48 -0.51 4.01 3.84 1ih5A1 GLY 173 HA3 -0.13 0.21 0.40 -0.51 4.01 3.98 1ih5A1 LEU 174 H -0.01 0.35 -0.46 -0.55 8.37 7.70 1ih5A1 LEU 174 HA 0.01 0.14 0.78 -0.75 4.35 4.53 1ih5A1 LEU 174 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.60 1ih5A1 LEU 174 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 1ih5A1 LEU 174 HG 0.01 -0.05 -0.39 -0.04 1.64 1.17 1ih5A1 LEU 174 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1ih5A1 LEU 174 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1ih5A1 SER 175 H 0.03 0.38 0.06 -0.55 8.46 8.39 1ih5A1 SER 175 HA 0.04 0.10 0.52 -0.75 4.49 4.39 1ih5A1 SER 175 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 1ih5A1 SER 175 HB3 0.03 0.16 0.26 -0.04 3.93 4.35 1ih5A1 VAL 176 H 0.11 0.73 0.07 -0.55 8.24 8.60 1ih5A1 VAL 176 HA 0.14 0.00 0.50 -0.75 4.13 4.01 1ih5A1 VAL 176 HB 0.53 0.10 -0.04 -0.04 2.12 2.67 1ih5A1 VAL 176 HG13 0.34 -0.03 0.02 -0.04 0.97 1.26 1ih5A1 VAL 176 HG23 0.18 0.20 0.11 -0.04 0.95 1.41 1ih5A1 ALA 177 H 0.13 0.09 -0.81 -0.55 8.40 7.26 1ih5A1 ALA 177 HA 0.08 0.01 0.25 -0.75 4.34 3.93 1ih5A1 ALA 177 HB3 0.03 0.19 0.04 -0.04 1.41 1.63 1ih5A1 LEU 178 H 0.08 0.34 -0.41 -0.55 8.37 7.82 1ih5A1 LEU 178 HA 0.05 0.08 0.62 -0.75 4.35 4.35 1ih5A1 LEU 178 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 1ih5A1 LEU 178 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.57 1ih5A1 LEU 178 HG 0.03 0.04 -0.03 -0.04 1.64 1.64 1ih5A1 LEU 178 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1ih5A1 LEU 178 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1ih5A1 GLY 179 H 0.07 0.52 -0.00 -0.55 8.43 8.47 1ih5A1 GLY 179 HA2 0.01 0.04 0.43 -0.51 4.01 3.99 1ih5A1 GLY 179 HA3 -0.01 0.06 0.38 -0.51 4.01 3.94 1ih5A1 HIS 180 H 0.15 0.52 -0.41 -0.55 8.41 8.11 1ih5A1 HIS 180 HA -0.06 -0.08 0.39 -0.75 4.63 4.12 1ih5A1 HIS 180 HB2 -0.04 0.26 0.12 -0.04 3.26 3.56 1ih5A1 HIS 180 HB3 -0.07 0.01 -0.05 -0.04 3.20 3.05 1ih5A1 HIS 180 HD2 -0.19 -0.04 0.01 -0.04 6.97 6.71 1ih5A1 HIS 180 HE1 -0.96 -0.06 -0.05 -0.04 7.75 6.63 1ih5A1 LEU 181 H 0.09 0.32 -0.16 -0.55 8.37 8.08 1ih5A1 LEU 181 HA 0.05 0.01 0.29 -0.75 4.35 3.94 1ih5A1 LEU 181 HB2 0.03 -0.06 0.12 -0.04 1.64 1.69 1ih5A1 LEU 181 HB3 0.05 0.06 0.25 -0.04 1.64 1.95 1ih5A1 LEU 181 HG 0.03 -0.02 -0.14 -0.04 1.64 1.48 1ih5A1 LEU 181 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1ih5A1 LEU 181 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 1ih5A1 LEU 182 H 0.03 0.33 -0.64 -0.55 8.37 7.54 1ih5A1 LEU 182 HA 0.04 0.10 0.65 -0.75 4.35 4.38 1ih5A1 LEU 182 HB2 0.03 -0.03 0.02 -0.04 1.64 1.61 1ih5A1 LEU 182 HB3 0.01 0.10 0.17 -0.04 1.64 1.88 1ih5A1 LEU 182 HG 0.01 0.00 -0.50 -0.04 1.64 1.11 1ih5A1 LEU 182 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1ih5A1 LEU 182 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1ih5A1 ALA 183 H -0.01 0.57 0.10 -0.55 8.40 8.52 1ih5A1 ALA 183 HA -0.02 0.03 0.51 -0.75 4.34 4.10 1ih5A1 ALA 183 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 1ih5A1 ILE 184 H -0.00 0.66 0.06 -0.55 8.25 8.43 1ih5A1 ILE 184 HA -0.02 -0.09 0.08 -0.75 4.18 3.40 1ih5A1 ILE 184 HB 0.03 0.09 -0.10 -0.04 1.89 1.87 1ih5A1 ILE 184 HG12 0.01 -0.17 0.02 -0.04 1.49 1.31 1ih5A1 ILE 184 HG13 0.01 0.02 0.14 -0.04 1.21 1.34 1ih5A1 ILE 184 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1ih5A1 ILE 184 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.79 1ih5A1 ASP 185 H 0.02 0.24 -1.60 -0.55 8.40 6.51 1ih5A1 ASP 185 HA 0.09 0.07 0.26 -0.75 4.63 4.30 1ih5A1 ASP 185 HB2 0.09 0.05 0.16 -0.04 2.71 2.96 1ih5A1 ASP 185 HB3 0.36 -0.09 0.00 -0.04 2.70 2.94 1ih5A1 TYR 186 H -0.08 -0.21 0.04 -0.55 8.29 7.49 1ih5A1 TYR 186 HA 0.02 0.16 0.51 -0.75 4.56 4.49 1ih5A1 TYR 186 HB2 0.02 -0.04 0.14 -0.04 3.06 3.13 1ih5A1 TYR 186 HB3 0.01 0.14 -0.19 -0.04 2.98 2.91 1ih5A1 TYR 186 HD2 0.02 -0.06 -0.10 -0.04 7.15 6.98 1ih5A1 TYR 186 HE2 0.02 0.00 0.01 -0.04 6.85 6.83 1ih5A1 THR 187 H -0.39 0.06 0.14 -0.55 8.28 7.54 1ih5A1 THR 187 HA -0.14 -0.06 0.56 -0.75 4.39 3.99 1ih5A1 THR 187 HB -0.76 -0.04 -0.01 -0.04 4.32 3.47 1ih5A1 THR 187 HG23 -0.10 0.06 -0.10 -0.04 1.22 1.04 1ih5A1 GLY 188 H -0.00 0.07 0.10 -0.55 8.43 8.04 1ih5A1 GLY 188 HA2 0.15 0.06 0.19 -0.51 4.01 3.89 1ih5A1 GLY 188 HA3 0.01 0.14 0.65 -0.51 4.01 4.30 1ih5A1 CYS 189 H -0.05 -0.05 -0.07 -0.55 8.50 7.78 1ih5A1 CYS 189 HA -0.08 0.01 0.27 -0.75 4.58 4.03 1ih5A1 CYS 189 HB2 -0.11 -0.09 0.14 -0.04 2.97 2.87 1ih5A1 CYS 189 HB3 -0.06 0.10 0.03 -0.04 2.97 3.01 1ih5A1 GLY 190 H -0.13 0.02 0.15 -0.55 8.43 7.93 1ih5A1 GLY 190 HA2 -0.16 -0.06 0.27 -0.51 4.01 3.55 1ih5A1 GLY 190 HA3 -0.34 0.20 0.81 -0.51 4.01 4.17 1ih5A1 ILE 191 H -0.17 0.00 0.12 -0.55 8.25 7.66 1ih5A1 ILE 191 HA -0.08 0.10 0.35 -0.75 4.18 3.79 1ih5A1 ILE 191 HB -0.33 -0.11 0.17 -0.04 1.89 1.58 1ih5A1 ILE 191 HG12 -0.19 0.06 0.04 -0.04 1.49 1.36 1ih5A1 ILE 191 HG13 -0.39 -0.04 0.10 -0.04 1.21 0.84 1ih5A1 ILE 191 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 1ih5A1 ILE 191 HD13 -0.58 0.03 -0.15 -0.04 0.88 0.14 1ih5A1 ASN 192 H -0.10 -0.02 -0.02 -0.55 8.53 7.84 1ih5A1 ASN 192 HA -0.01 0.19 0.54 -0.75 4.76 4.73 1ih5A1 ASN 192 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.83 1ih5A1 ASN 192 HB3 -0.02 -0.10 0.05 -0.04 2.79 2.68 1ih5A1 ASN 192 HD21 0.07 0.04 -0.12 -0.04 7.03 6.98 1ih5A1 ASN 192 HD22 0.06 -0.16 -0.32 -0.04 7.74 7.27 1ih5A1 PRO 193 HA -0.18 0.16 0.37 -0.51 4.44 4.27 1ih5A1 PRO 193 HB2 -0.74 -0.10 0.20 -0.04 2.28 1.60 1ih5A1 PRO 193 HB3 -1.95 0.11 0.09 -0.04 2.02 0.23 1ih5A1 PRO 193 HG2 -0.46 -0.02 0.16 -0.04 2.03 1.67 1ih5A1 PRO 193 HG3 -1.00 0.19 0.13 -0.04 2.03 1.30 1ih5A1 PRO 193 HD2 -0.10 -0.09 0.24 -0.04 3.68 3.68 1ih5A1 PRO 193 HD3 -0.06 0.23 0.26 -0.04 3.65 4.04 1ih5A1 ALA 194 H -0.17 0.10 0.06 -0.55 8.40 7.85 1ih5A1 ALA 194 HA 0.08 0.07 0.36 -0.75 4.34 4.09 1ih5A1 ALA 194 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 1ih5A1 ARG 195 H -0.00 0.04 -0.16 -0.55 8.46 7.78 1ih5A1 ARG 195 HA -0.02 0.06 0.32 -0.75 4.34 3.95 1ih5A1 ARG 195 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.80 1ih5A1 ARG 195 HB3 -0.09 0.07 -0.07 -0.04 1.80 1.67 1ih5A1 ARG 195 HG2 -0.07 0.08 0.01 -0.04 1.67 1.65 1ih5A1 ARG 195 HG3 -0.04 0.01 0.02 -0.04 1.67 1.62 1ih5A1 ARG 195 HD2 -0.07 -0.08 -0.02 -0.04 3.22 3.00 1ih5A1 ARG 195 HD3 -0.13 -0.01 -0.10 -0.04 3.22 2.93 1ih5A1 SER 196 H -0.08 0.75 -0.25 -0.55 8.46 8.34 1ih5A1 SER 196 HA -0.19 0.16 0.79 -0.75 4.49 4.49 1ih5A1 SER 196 HB2 -0.39 0.06 0.06 -0.04 3.95 3.63 1ih5A1 SER 196 HB3 -0.16 0.11 0.11 -0.04 3.93 3.95 1ih5A1 PHE 197 H 0.15 0.39 -0.02 -0.55 8.34 8.31 1ih5A1 PHE 197 HA 0.08 0.01 0.44 -0.75 4.62 4.40 1ih5A1 PHE 197 HB2 0.46 -0.07 0.02 -0.04 3.15 3.52 1ih5A1 PHE 197 HB3 0.07 0.06 0.11 -0.04 3.06 3.25 1ih5A1 PHE 197 HD2 0.23 -0.03 -0.03 -0.04 7.28 7.40 1ih5A1 PHE 197 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 1ih5A1 PHE 197 HZ 0.07 0.02 -0.06 -0.04 7.32 7.32 1ih5A1 GLY 198 H -0.08 0.45 -0.06 -0.55 8.43 8.20 1ih5A1 GLY 198 HA2 -0.56 0.04 0.33 -0.51 4.01 3.30 1ih5A1 GLY 198 HA3 -0.23 0.05 0.26 -0.51 4.01 3.58 1ih5A1 SER 199 H -0.15 0.09 -0.92 -0.55 8.46 6.92 1ih5A1 SER 199 HA -0.10 0.14 0.59 -0.75 4.49 4.37 1ih5A1 SER 199 HB2 -0.11 -0.04 -0.00 -0.04 3.95 3.76 1ih5A1 SER 199 HB3 -0.12 0.21 0.15 -0.04 3.93 4.13 1ih5A1 ALA 200 H -0.22 0.41 -0.03 -0.55 8.40 8.02 1ih5A1 ALA 200 HA -0.16 0.09 0.57 -0.75 4.34 4.08 1ih5A1 ALA 200 HB3 -0.49 -0.04 0.16 -0.04 1.41 1.00 1ih5A1 VAL 201 H -0.22 0.15 -0.60 -0.55 8.24 7.02 1ih5A1 VAL 201 HA -0.21 0.03 0.59 -0.75 4.13 3.78 1ih5A1 VAL 201 HB -0.38 0.05 0.07 -0.04 2.12 1.81 1ih5A1 VAL 201 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 1ih5A1 VAL 201 HG23 -0.31 -0.03 -0.06 -0.04 0.95 0.52 1ih5A1 ILE 202 H -0.06 0.29 -0.11 -0.55 8.25 7.82 1ih5A1 ILE 202 HA 0.06 0.07 0.79 -0.75 4.18 4.35 1ih5A1 ILE 202 HB -0.04 0.11 0.12 -0.04 1.89 2.04 1ih5A1 ILE 202 HG12 -0.03 -0.03 0.04 -0.04 1.49 1.43 1ih5A1 ILE 202 HG13 -0.03 -0.06 -0.19 -0.04 1.21 0.88 1ih5A1 ILE 202 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1ih5A1 ILE 202 HD13 -0.08 0.00 0.10 -0.04 0.88 0.86 1ih5A1 THR 203 H -0.03 0.09 0.11 -0.55 8.28 7.90 1ih5A1 THR 203 HA -0.13 -0.02 0.36 -0.75 4.39 3.85 1ih5A1 THR 203 HB -0.03 0.01 0.26 -0.04 4.32 4.52 1ih5A1 THR 203 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 1ih5A1 HIS 204 H -0.59 0.01 -0.16 -0.55 8.41 7.12 1ih5A1 HIS 204 HA -0.06 0.29 0.90 -0.75 4.63 5.00 1ih5A1 HIS 204 HB2 -0.13 -0.59 0.29 -0.04 3.26 2.79 1ih5A1 HIS 204 HB3 -0.14 0.13 -0.16 -0.04 3.20 3.00 1ih5A1 HIS 204 HD2 0.08 -0.14 -0.09 -0.04 6.97 6.77 1ih5A1 HIS 204 HE1 0.02 0.03 0.04 -0.04 7.75 7.79 1ih5A1 ASN 205 H 0.25 -0.41 0.25 -0.55 8.53 8.08 1ih5A1 ASN 205 HA 0.09 0.08 0.40 -0.75 4.76 4.58 1ih5A1 ASN 205 HB2 0.04 -0.04 -0.31 -0.04 2.88 2.52 1ih5A1 ASN 205 HB3 0.06 0.01 -0.05 -0.04 2.79 2.77 1ih5A1 ASN 205 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 1ih5A1 ASN 205 HD22 0.02 -0.05 -0.07 -0.04 7.74 7.60 1ih5A1 PHE 206 H 0.13 -0.26 0.21 -0.55 8.34 7.86 1ih5A1 PHE 206 HA -0.04 -0.14 0.50 -0.75 4.62 4.19 1ih5A1 PHE 206 HB2 0.12 0.01 -0.13 -0.04 3.15 3.11 1ih5A1 PHE 206 HB3 0.06 0.10 0.13 -0.04 3.06 3.31 1ih5A1 PHE 206 HD2 -0.01 -0.06 0.02 -0.04 7.28 7.19 1ih5A1 PHE 206 HE2 0.21 -0.03 0.01 -0.04 7.38 7.52 1ih5A1 PHE 206 HZ 0.37 -0.00 -0.01 -0.04 7.32 7.63 1ih5A1 SER 207 H 0.05 -0.16 0.22 -0.55 8.46 8.02 1ih5A1 SER 207 HA -0.01 0.03 0.36 -0.75 4.49 4.12 1ih5A1 SER 207 HB2 0.07 -0.02 0.19 -0.04 3.95 4.15 1ih5A1 SER 207 HB3 0.06 0.39 -0.03 -0.04 3.93 4.32 1ih5A1 ASN 208 H -0.10 0.02 0.24 -0.55 8.53 8.14 1ih5A1 ASN 208 HA -0.22 0.29 0.54 -0.75 4.76 4.63 1ih5A1 ASN 208 HB2 -0.66 -0.11 0.05 -0.04 2.88 2.12 1ih5A1 ASN 208 HB3 -0.48 0.17 0.15 -0.04 2.79 2.59 1ih5A1 ASN 208 HD21 -0.58 0.08 0.06 -0.04 7.03 6.55 1ih5A1 ASN 208 HD22 -0.78 0.11 0.10 -0.04 7.74 7.13 1ih5A1 HIS 209 H -0.15 0.08 -0.16 -0.55 8.41 7.63 1ih5A1 HIS 209 HA 0.11 0.09 0.28 -0.75 4.63 4.35 1ih5A1 HIS 209 HB2 -0.21 -0.05 0.17 -0.04 3.26 3.14 1ih5A1 HIS 209 HB3 -0.03 0.01 0.11 -0.04 3.20 3.24 1ih5A1 HIS 209 HD2 0.04 -0.06 -0.05 -0.04 6.97 6.86 1ih5A1 HIS 209 HE1 0.03 0.00 0.09 -0.04 7.75 7.83 1ih5A1 TRP 210 H -0.22 0.10 -1.26 -0.55 7.97 6.04 1ih5A1 TRP 210 HA 0.32 0.06 0.21 -0.75 4.62 4.46 1ih5A1 TRP 210 HB2 0.17 0.22 -0.22 -0.04 3.23 3.35 1ih5A1 TRP 210 HB3 0.43 -0.06 0.12 -0.04 3.23 3.68 1ih5A1 TRP 210 HD1 0.20 0.03 -0.25 -0.04 7.22 7.15 1ih5A1 TRP 210 HE1 0.43 0.05 -0.05 -0.04 10.20 10.59 1ih5A1 TRP 210 HE3 0.39 -0.05 -0.02 -0.04 7.59 7.86 1ih5A1 TRP 210 HZ2 0.20 0.07 -0.02 -0.04 7.44 7.64 1ih5A1 TRP 210 HZ3 -0.14 -0.08 -0.08 -0.04 7.13 6.79 1ih5A1 TRP 210 HH2 0.26 -0.01 0.01 -0.04 7.19 7.41 1ih5A1 ILE 211 H -0.29 0.17 -0.93 -0.55 8.25 6.66 1ih5A1 ILE 211 HA -0.03 0.11 0.34 -0.75 4.18 3.84 1ih5A1 ILE 211 HB -0.30 0.01 -0.14 -0.04 1.89 1.42 1ih5A1 ILE 211 HG12 -0.42 -0.03 0.07 -0.04 1.49 1.06 1ih5A1 ILE 211 HG13 -1.94 -0.09 -0.00 -0.04 1.21 -0.87 1ih5A1 ILE 211 HG23 -0.09 0.02 0.01 -0.04 0.93 0.83 1ih5A1 ILE 211 HD13 -0.08 0.04 -0.05 -0.04 0.88 0.74 1ih5A1 PHE 212 H -1.30 0.11 -0.46 -0.55 8.34 6.14 1ih5A1 PHE 212 HA 0.12 0.05 0.35 -0.75 4.62 4.38 1ih5A1 PHE 212 HB2 0.09 0.04 -0.17 -0.04 3.15 3.07 1ih5A1 PHE 212 HB3 0.04 0.16 0.03 -0.04 3.06 3.25 1ih5A1 PHE 212 HD2 0.04 -0.05 -0.12 -0.04 7.28 7.11 1ih5A1 PHE 212 HE2 -0.11 -0.09 -0.04 -0.04 7.38 7.10 1ih5A1 PHE 212 HZ -0.03 0.09 -0.04 -0.04 7.32 7.30 1ih5A1 TRP 213 H 0.49 0.88 -0.38 -0.55 7.97 8.41 1ih5A1 TRP 213 HA 0.21 0.07 0.74 -0.75 4.62 4.88 1ih5A1 TRP 213 HB2 0.50 -0.10 0.08 -0.04 3.23 3.67 1ih5A1 TRP 213 HB3 0.18 0.11 0.03 -0.04 3.23 3.50 1ih5A1 TRP 213 HD1 0.10 -0.01 0.18 -0.04 7.22 7.45 1ih5A1 TRP 213 HE1 0.01 -0.04 0.02 -0.04 10.20 10.14 1ih5A1 TRP 213 HE3 -0.65 0.02 -0.02 -0.04 7.59 6.89 1ih5A1 TRP 213 HZ2 -0.11 -0.01 -0.01 -0.04 7.44 7.27 1ih5A1 TRP 213 HZ3 -1.11 0.04 -0.03 -0.04 7.13 5.99 1ih5A1 TRP 213 HH2 -0.34 0.03 -0.02 -0.04 7.19 6.82 1ih5A1 VAL 214 H 0.26 0.39 -0.02 -0.55 8.24 8.33 1ih5A1 VAL 214 HA 0.11 0.06 0.51 -0.75 4.13 4.06 1ih5A1 VAL 214 HB 0.09 0.00 -0.02 -0.04 2.12 2.16 1ih5A1 VAL 214 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 1ih5A1 VAL 214 HG23 0.10 0.15 0.11 -0.04 0.95 1.28 1ih5A1 GLY 215 H 0.21 0.23 -0.42 -0.55 8.43 7.90 1ih5A1 GLY 215 HA2 0.11 0.07 0.44 -0.51 4.01 4.11 1ih5A1 GLY 215 HA3 0.13 0.11 0.26 -0.51 4.01 4.01 1ih5A1 PRO 216 HA 0.12 -0.05 0.40 -0.51 4.44 4.39 1ih5A1 PRO 216 HB2 0.28 0.04 0.01 -0.04 2.28 2.57 1ih5A1 PRO 216 HB3 0.15 -0.07 0.10 -0.04 2.02 2.15 1ih5A1 PRO 216 HG2 0.22 0.19 0.22 -0.04 2.03 2.62 1ih5A1 PRO 216 HG3 0.12 0.02 0.10 -0.04 2.03 2.23 1ih5A1 PRO 216 HD2 0.23 0.26 0.06 -0.04 3.68 4.19 1ih5A1 PRO 216 HD3 0.14 0.08 0.04 -0.04 3.65 3.87 1ih5A1 PHE 217 H 0.34 0.27 -0.80 -0.55 8.34 7.60 1ih5A1 PHE 217 HA 0.08 0.01 0.42 -0.75 4.62 4.38 1ih5A1 PHE 217 HB2 0.04 0.05 0.08 -0.04 3.15 3.29 1ih5A1 PHE 217 HB3 0.03 0.15 0.05 -0.04 3.06 3.25 1ih5A1 PHE 217 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.23 1ih5A1 PHE 217 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1ih5A1 PHE 217 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1ih5A1 ILE 218 H 0.13 0.76 0.10 -0.55 8.25 8.69 1ih5A1 ILE 218 HA -0.17 0.08 0.56 -0.75 4.18 3.90 1ih5A1 ILE 218 HB 0.04 0.06 0.20 -0.04 1.89 2.15 1ih5A1 ILE 218 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.44 1ih5A1 ILE 218 HG13 0.10 0.13 0.13 -0.04 1.21 1.53 1ih5A1 ILE 218 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1ih5A1 ILE 218 HD13 0.04 -0.02 0.03 -0.04 0.88 0.89 1ih5A1 GLY 219 H 0.06 0.40 -0.16 -0.55 8.43 8.19 1ih5A1 GLY 219 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 1ih5A1 GLY 219 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 1ih5A1 GLY 220 H 0.06 0.93 0.09 -0.55 8.43 8.96 1ih5A1 GLY 220 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1ih5A1 GLY 220 HA3 0.05 0.09 0.30 -0.51 4.01 3.93 1ih5A1 ALA 221 H -0.07 0.22 -0.82 -0.55 8.40 7.18 1ih5A1 ALA 221 HA -0.07 0.04 0.48 -0.75 4.34 4.03 1ih5A1 ALA 221 HB3 -0.25 0.07 0.16 -0.04 1.41 1.35 1ih5A1 LEU 222 H -0.04 0.54 -0.07 -0.55 8.37 8.26 1ih5A1 LEU 222 HA -0.02 0.02 0.51 -0.75 4.35 4.11 1ih5A1 LEU 222 HB2 -0.00 0.10 0.24 -0.04 1.64 1.94 1ih5A1 LEU 222 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 1ih5A1 LEU 222 HG -0.04 0.25 0.09 -0.04 1.64 1.90 1ih5A1 LEU 222 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.71 1ih5A1 LEU 222 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1ih5A1 ALA 223 H 0.01 0.58 -0.04 -0.55 8.40 8.41 1ih5A1 ALA 223 HA 0.05 0.04 0.45 -0.75 4.34 4.13 1ih5A1 ALA 223 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 1ih5A1 VAL 224 H 0.02 0.27 -0.63 -0.55 8.24 7.35 1ih5A1 VAL 224 HA 0.06 0.10 0.62 -0.75 4.13 4.16 1ih5A1 VAL 224 HB 0.01 0.13 0.16 -0.04 2.12 2.38 1ih5A1 VAL 224 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.84 1ih5A1 VAL 224 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 1ih5A1 LEU 225 H 0.03 0.36 -0.07 -0.55 8.37 8.14 1ih5A1 LEU 225 HA 0.05 0.08 0.50 -0.75 4.35 4.24 1ih5A1 LEU 225 HB2 0.00 0.10 0.17 -0.04 1.64 1.87 1ih5A1 LEU 225 HB3 0.00 0.07 0.13 -0.04 1.64 1.81 1ih5A1 LEU 225 HG 0.03 -0.01 0.07 -0.04 1.64 1.68 1ih5A1 LEU 225 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1ih5A1 LEU 225 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1ih5A1 ILE 226 H 0.06 0.38 -0.17 -0.55 8.25 7.97 1ih5A1 ILE 226 HA 0.04 0.08 0.46 -0.75 4.18 4.01 1ih5A1 ILE 226 HB 0.08 0.02 0.08 -0.04 1.89 2.04 1ih5A1 ILE 226 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.40 1ih5A1 ILE 226 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.20 1ih5A1 ILE 226 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1ih5A1 ILE 226 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1ih5A1 TYR 227 H 0.21 0.26 -0.45 -0.55 8.29 7.75 1ih5A1 TYR 227 HA 0.06 0.09 0.51 -0.75 4.56 4.46 1ih5A1 TYR 227 HB2 0.03 0.24 0.16 -0.04 3.06 3.45 1ih5A1 TYR 227 HB3 0.03 0.06 -0.02 -0.04 2.98 3.01 1ih5A1 TYR 227 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1ih5A1 TYR 227 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 1ih5A1 ASP 228 H 0.14 0.23 -0.53 -0.55 8.40 7.69 1ih5A1 ASP 228 HA 0.07 0.06 0.50 -0.75 4.63 4.51 1ih5A1 ASP 228 HB2 0.09 0.16 0.15 -0.04 2.71 3.07 1ih5A1 ASP 228 HB3 0.09 0.02 -0.05 -0.04 2.70 2.72 1ih5A1 PHE 229 H 0.18 0.19 -0.58 -0.55 8.34 7.58 1ih5A1 PHE 229 HA -0.02 0.07 0.39 -0.75 4.62 4.31 1ih5A1 PHE 229 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 1ih5A1 PHE 229 HB3 -0.03 0.19 0.11 -0.04 3.06 3.28 1ih5A1 PHE 229 HD2 -0.02 0.01 0.05 -0.04 7.28 7.28 1ih5A1 PHE 229 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.32 1ih5A1 PHE 229 HZ -0.01 -0.04 0.03 -0.04 7.32 7.25 1ih5A1 ILE 230 H -0.07 0.14 -1.28 -0.55 8.25 6.50 1ih5A1 ILE 230 HA -0.20 0.17 0.93 -0.75 4.18 4.32 1ih5A1 ILE 230 HB -0.23 0.09 0.11 -0.04 1.89 1.83 1ih5A1 ILE 230 HG12 -0.20 -0.06 -0.04 -0.04 1.49 1.14 1ih5A1 ILE 230 HG13 -0.12 0.06 -0.49 -0.04 1.21 0.62 1ih5A1 ILE 230 HG23 -0.16 -0.02 -0.05 -0.04 0.93 0.67 1ih5A1 ILE 230 HD13 -0.64 0.01 0.02 -0.04 0.88 0.22 1ih5A1 LEU 231 H -0.09 0.12 0.03 -0.55 8.37 7.89 1ih5A1 LEU 231 HA -0.07 0.20 0.88 -0.75 4.35 4.61 1ih5A1 LEU 231 HB2 -0.02 -0.24 0.27 -0.04 1.64 1.61 1ih5A1 LEU 231 HB3 -0.03 -0.00 0.10 -0.04 1.64 1.66 1ih5A1 LEU 231 HG -0.07 -0.02 -0.12 -0.04 1.64 1.39 1ih5A1 LEU 231 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1ih5A1 LEU 231 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1ih5A1 ALA 232 H -0.00 0.22 0.08 -0.55 8.40 8.15 1ih5A1 ALA 232 HA 0.01 0.17 0.27 -0.75 4.34 4.04 1ih5A1 ALA 232 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.42