============================================================================= 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 -3.277 82.020 -12.680 -99.200 -91.000 TRP 3 1.040 -8.446 84.251 -9.990 -99.200 -91.000 TRP6 3 1.020 -7.115 85.726 -11.295 -99.200 -91.000 PHE 10 1.000 -10.285 78.751 0.313 -99.200 -91.000 PHE 16 1.000 -3.009 68.155 4.200 -99.200 -91.000 PHE 18 1.000 -12.449 69.120 10.136 -99.200 -91.000 PHE 27 1.000 -6.724 57.851 17.238 -99.200 -91.000 TYR 29 0.840 -13.330 63.553 21.213 -99.200 -91.000 PHE 48 1.000 -0.423 65.477 9.985 -99.200 -91.000 HIS 61 0.900 -8.932 65.722 -13.448 -99.200 -91.000 HIS 66 0.900 1.189 72.474 -6.623 -99.200 -91.000 PHE 84 1.000 0.054 86.800 -10.651 -99.200 -91.000 TYR 89 0.840 -0.940 77.150 -8.139 -99.200 -91.000 HIS 172 0.900 3.701 63.889 7.938 -99.200 -91.000 TYR 178 0.840 13.602 63.361 16.497 -99.200 -91.000 PHE 189 1.000 0.714 82.213 9.219 -99.200 -91.000 HIS 196 0.900 -3.479 85.761 18.937 -99.200 -91.000 PHE 198 1.000 6.533 79.793 22.201 -99.200 -91.000 HIS 201 0.900 5.152 80.728 12.825 -99.200 -91.000 TRP 202 1.040 13.482 80.908 14.713 -99.200 -91.000 TRP6 202 1.020 15.319 79.919 13.595 -99.200 -91.000 PHE 204 1.000 8.154 74.223 14.759 -99.200 -91.000 TRP 205 1.040 5.998 79.818 8.001 -99.200 -91.000 TRP6 205 1.020 5.942 81.313 6.174 -99.200 -91.000 PHE 209 1.000 9.678 79.414 2.611 -99.200 -91.000 TYR 219 0.840 15.904 64.593 -9.791 -99.200 -91.000 PHE 221 1.000 22.209 72.939 -9.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6iA1 LEU 9 HA 0.14 0.01 0.19 -0.75 4.35 3.94 1h6iA1 LEU 9 HB2 0.10 0.08 0.05 -0.04 1.64 1.83 1h6iA1 LEU 9 HB3 0.17 -0.24 -0.09 -0.04 1.64 1.43 1h6iA1 LEU 9 HG 0.11 0.09 0.06 -0.04 1.64 1.85 1h6iA1 LEU 9 HD13 0.09 0.02 0.02 -0.04 0.93 1.01 1h6iA1 LEU 9 HD23 0.22 -0.06 0.08 -0.04 0.89 1.10 1h6iA1 PHE 10 H 0.33 0.13 0.10 -0.55 8.34 8.35 1h6iA1 PHE 10 HA 0.05 0.16 0.40 -0.75 4.62 4.48 1h6iA1 PHE 10 HB2 0.10 0.07 0.13 -0.04 3.15 3.42 1h6iA1 PHE 10 HB3 0.22 -0.09 0.18 -0.04 3.06 3.33 1h6iA1 PHE 10 HD2 0.06 0.02 0.03 -0.04 7.28 7.36 1h6iA1 PHE 10 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 1h6iA1 PHE 10 HZ -0.02 0.01 -0.09 -0.04 7.32 7.19 1h6iA1 TRP 11 H 0.40 0.13 0.01 -0.55 7.97 7.96 1h6iA1 TRP 11 HA -0.39 0.06 0.40 -0.75 4.62 3.93 1h6iA1 TRP 11 HB2 -0.05 0.00 0.13 -0.04 3.23 3.28 1h6iA1 TRP 11 HB3 -0.07 0.06 -0.00 -0.04 3.23 3.17 1h6iA1 TRP 11 HD1 -0.12 -0.01 0.02 -0.04 7.22 7.07 1h6iA1 TRP 11 HE1 -0.09 0.03 0.01 -0.04 10.20 10.11 1h6iA1 TRP 11 HE3 0.05 -0.05 0.04 -0.04 7.59 7.59 1h6iA1 TRP 11 HZ2 0.03 0.02 -0.00 -0.04 7.44 7.45 1h6iA1 TRP 11 HZ3 0.19 0.02 0.01 -0.04 7.13 7.31 1h6iA1 TRP 11 HH2 0.13 0.02 -0.00 -0.04 7.19 7.30 1h6iA1 ARG 12 H 0.16 0.14 -0.44 -0.55 8.46 7.76 1h6iA1 ARG 12 HA 0.08 -0.01 0.23 -0.75 4.34 3.89 1h6iA1 ARG 12 HB2 0.09 0.33 0.04 -0.04 1.90 2.32 1h6iA1 ARG 12 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 1h6iA1 ARG 12 HG2 0.08 -0.07 0.01 -0.04 1.67 1.65 1h6iA1 ARG 12 HG3 0.09 -0.04 0.00 -0.04 1.67 1.69 1h6iA1 ARG 12 HD2 0.06 0.12 0.01 -0.04 3.22 3.36 1h6iA1 ARG 12 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 1h6iA1 ALA 13 H 0.01 0.47 -0.33 -0.55 8.40 8.01 1h6iA1 ALA 13 HA -0.00 -0.02 0.45 -0.75 4.34 4.00 1h6iA1 ALA 13 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 1h6iA1 VAL 14 H -0.29 0.40 -0.13 -0.55 8.24 7.68 1h6iA1 VAL 14 HA -0.44 -0.00 0.35 -0.75 4.13 3.29 1h6iA1 VAL 14 HB -0.29 0.12 0.23 -0.04 2.12 2.14 1h6iA1 VAL 14 HG13 -0.28 -0.01 -0.06 -0.04 0.97 0.59 1h6iA1 VAL 14 HG23 -0.88 0.03 0.04 -0.04 0.95 0.10 1h6iA1 VAL 15 H -0.02 0.42 -0.05 -0.55 8.24 8.04 1h6iA1 VAL 15 HA 0.18 0.01 0.32 -0.75 4.13 3.89 1h6iA1 VAL 15 HB 0.09 0.01 0.09 -0.04 2.12 2.27 1h6iA1 VAL 15 HG13 0.08 0.08 -0.06 -0.04 0.97 1.02 1h6iA1 VAL 15 HG23 0.19 -0.01 0.03 -0.04 0.95 1.12 1h6iA1 ALA 16 H 0.01 0.45 -0.37 -0.55 8.40 7.94 1h6iA1 ALA 16 HA 0.04 0.00 0.39 -0.75 4.34 4.02 1h6iA1 ALA 16 HB3 0.02 0.06 0.20 -0.04 1.41 1.65 1h6iA1 GLU 17 H -0.04 0.79 0.02 -0.55 8.60 8.82 1h6iA1 GLU 17 HA 0.05 -0.09 0.39 -0.75 4.29 3.88 1h6iA1 GLU 17 HB2 -0.10 0.20 0.17 -0.04 2.09 2.32 1h6iA1 GLU 17 HB3 0.05 -0.12 0.00 -0.04 1.99 1.89 1h6iA1 GLU 17 HG2 0.00 0.11 0.08 -0.04 2.34 2.49 1h6iA1 GLU 17 HG3 -0.14 0.05 0.00 -0.04 2.34 2.21 1h6iA1 PHE 18 H 0.15 0.57 -0.20 -0.55 8.34 8.30 1h6iA1 PHE 18 HA 0.02 0.14 0.36 -0.75 4.62 4.38 1h6iA1 PHE 18 HB2 -0.02 -0.04 0.10 -0.04 3.15 3.15 1h6iA1 PHE 18 HB3 -0.01 0.10 0.26 -0.04 3.06 3.36 1h6iA1 PHE 18 HD2 0.02 0.03 0.07 -0.04 7.28 7.36 1h6iA1 PHE 18 HE2 0.02 0.01 -0.07 -0.04 7.38 7.29 1h6iA1 PHE 18 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1h6iA1 LEU 19 H -0.07 0.72 0.07 -0.55 8.37 8.55 1h6iA1 LEU 19 HA -0.64 0.01 0.43 -0.75 4.35 3.40 1h6iA1 LEU 19 HB2 -0.07 0.16 0.19 -0.04 1.64 1.88 1h6iA1 LEU 19 HB3 -0.11 -0.02 0.00 -0.04 1.64 1.46 1h6iA1 LEU 19 HG -0.13 -0.01 0.06 -0.04 1.64 1.51 1h6iA1 LEU 19 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1h6iA1 LEU 19 HD23 -0.19 -0.01 0.04 -0.04 0.89 0.69 1h6iA1 ALA 20 H -0.04 0.56 -0.20 -0.55 8.40 8.16 1h6iA1 ALA 20 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 1h6iA1 ALA 20 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1h6iA1 THR 21 H 0.02 0.66 -0.10 -0.55 8.28 8.31 1h6iA1 THR 21 HA 0.25 -0.00 0.45 -0.75 4.39 4.33 1h6iA1 THR 21 HB 0.11 0.09 0.18 -0.04 4.32 4.65 1h6iA1 THR 21 HG23 0.23 0.04 0.06 -0.04 1.22 1.51 1h6iA1 THR 22 H -0.12 0.48 -0.19 -0.55 8.28 7.90 1h6iA1 THR 22 HA -0.02 0.03 0.16 -0.75 4.39 3.81 1h6iA1 THR 22 HB -0.22 0.07 0.20 -0.04 4.32 4.33 1h6iA1 THR 22 HG23 -0.12 -0.01 -0.06 -0.04 1.22 0.99 1h6iA1 LEU 23 H -0.04 0.54 -0.01 -0.55 8.37 8.31 1h6iA1 LEU 23 HA -0.01 0.05 0.44 -0.75 4.35 4.08 1h6iA1 LEU 23 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 1h6iA1 LEU 23 HB3 -0.05 -0.01 0.09 -0.04 1.64 1.63 1h6iA1 LEU 23 HG -0.01 0.21 0.13 -0.04 1.64 1.92 1h6iA1 LEU 23 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.93 1h6iA1 LEU 23 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1h6iA1 PHE 24 H 0.18 0.49 -0.18 -0.55 8.34 8.28 1h6iA1 PHE 24 HA -0.02 -0.03 0.31 -0.75 4.62 4.13 1h6iA1 PHE 24 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 1h6iA1 PHE 24 HB3 -0.00 0.14 0.27 -0.04 3.06 3.42 1h6iA1 PHE 24 HD2 -0.01 -0.05 0.03 -0.04 7.28 7.21 1h6iA1 PHE 24 HE2 0.02 0.08 0.08 -0.04 7.38 7.52 1h6iA1 PHE 24 HZ 0.14 0.05 0.05 -0.04 7.32 7.51 1h6iA1 VAL 25 H -0.01 0.77 0.03 -0.55 8.24 8.48 1h6iA1 VAL 25 HA -0.67 0.00 0.47 -0.75 4.13 3.18 1h6iA1 VAL 25 HB -0.00 0.11 0.16 -0.04 2.12 2.34 1h6iA1 VAL 25 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.89 1h6iA1 VAL 25 HG23 0.10 0.02 0.09 -0.04 0.95 1.12 1h6iA1 PHE 26 H 0.07 0.43 -0.25 -0.55 8.34 8.04 1h6iA1 PHE 26 HA -0.11 -0.00 0.23 -0.75 4.62 3.98 1h6iA1 PHE 26 HB2 -0.07 0.05 0.15 -0.04 3.15 3.24 1h6iA1 PHE 26 HB3 -0.08 0.18 0.21 -0.04 3.06 3.33 1h6iA1 PHE 26 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 1h6iA1 PHE 26 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.21 1h6iA1 PHE 26 HZ -0.05 0.02 -0.05 -0.04 7.32 7.19 1h6iA1 ILE 27 H -0.03 0.51 -0.11 -0.55 8.25 8.07 1h6iA1 ILE 27 HA -0.21 0.01 0.43 -0.75 4.18 3.65 1h6iA1 ILE 27 HB -0.14 0.13 0.16 -0.04 1.89 1.99 1h6iA1 ILE 27 HG12 0.07 -0.06 0.03 -0.04 1.49 1.49 1h6iA1 ILE 27 HG13 0.12 0.21 0.13 -0.04 1.21 1.64 1h6iA1 ILE 27 HG23 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1h6iA1 ILE 27 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.80 1h6iA1 SER 28 H -0.50 0.53 -0.08 -0.55 8.46 7.87 1h6iA1 SER 28 HA -0.75 -0.04 0.30 -0.75 4.49 3.25 1h6iA1 SER 28 HB2 -2.26 -0.04 0.10 -0.04 3.95 1.71 1h6iA1 SER 28 HB3 -1.11 0.10 0.19 -0.04 3.93 3.07 1h6iA1 ILE 29 H -0.31 0.57 -0.00 -0.55 8.25 7.96 1h6iA1 ILE 29 HA -0.06 0.05 0.54 -0.75 4.18 3.96 1h6iA1 ILE 29 HB -0.15 0.07 0.04 -0.04 1.89 1.81 1h6iA1 ILE 29 HG12 0.00 0.03 0.04 -0.04 1.49 1.53 1h6iA1 ILE 29 HG13 -0.13 0.08 0.09 -0.04 1.21 1.21 1h6iA1 ILE 29 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.86 1h6iA1 ILE 29 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.82 1h6iA1 GLY 30 H -0.36 0.47 -0.28 -0.55 8.43 7.71 1h6iA1 GLY 30 HA2 -0.32 -0.01 0.33 -0.51 4.01 3.51 1h6iA1 GLY 30 HA3 -0.44 0.10 0.36 -0.51 4.01 3.52 1h6iA1 SER 31 H -0.15 0.59 -0.19 -0.55 8.46 8.16 1h6iA1 SER 31 HA 0.06 0.02 0.40 -0.75 4.49 4.22 1h6iA1 SER 31 HB2 0.11 -0.08 -0.06 -0.04 3.95 3.88 1h6iA1 SER 31 HB3 0.08 -0.05 0.05 -0.04 3.93 3.96 1h6iA1 ALA 32 H 0.04 0.39 -0.04 -0.55 8.40 8.25 1h6iA1 ALA 32 HA 0.11 -0.11 0.27 -0.75 4.34 3.85 1h6iA1 ALA 32 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 1h6iA1 LEU 33 H 0.01 0.67 -0.25 -0.55 8.37 8.24 1h6iA1 LEU 33 HA 0.05 0.01 0.39 -0.75 4.35 4.04 1h6iA1 LEU 33 HB2 -0.07 0.27 0.13 -0.04 1.64 1.92 1h6iA1 LEU 33 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1h6iA1 LEU 33 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 1h6iA1 LEU 33 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1h6iA1 LEU 33 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1h6iA1 GLY 34 H 0.04 0.54 -0.17 -0.55 8.43 8.29 1h6iA1 GLY 34 HA2 0.16 -0.05 0.28 -0.51 4.01 3.89 1h6iA1 GLY 34 HA3 -0.01 0.05 0.39 -0.51 4.01 3.93 1h6iA1 PHE 35 H 0.36 0.34 -0.30 -0.55 8.34 8.18 1h6iA1 PHE 35 HA -0.01 0.06 0.49 -0.75 4.62 4.41 1h6iA1 PHE 35 HB2 0.01 0.10 0.11 -0.04 3.15 3.32 1h6iA1 PHE 35 HB3 -0.01 -0.12 0.07 -0.04 3.06 2.96 1h6iA1 PHE 35 HD2 -0.00 0.21 -0.01 -0.04 7.28 7.44 1h6iA1 PHE 35 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 1h6iA1 PHE 35 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.23 1h6iA1 LYS 36 H 0.17 0.40 -0.04 -0.55 8.42 8.39 1h6iA1 LYS 36 HA 0.07 0.06 0.38 -0.75 4.32 4.07 1h6iA1 LYS 36 HB2 0.08 -0.11 0.11 -0.04 1.87 1.91 1h6iA1 LYS 36 HB3 0.09 0.12 0.15 -0.04 1.79 2.10 1h6iA1 LYS 36 HG2 0.04 0.07 0.17 -0.04 1.46 1.70 1h6iA1 LYS 36 HG3 0.03 -0.06 0.04 -0.04 1.46 1.44 1h6iA1 LYS 36 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1h6iA1 LYS 36 HD3 0.06 0.06 -0.14 -0.04 1.68 1.62 1h6iA1 LYS 36 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1h6iA1 LYS 36 HE3 0.03 0.02 0.04 -0.04 2.99 3.04 1h6iA1 TYR 37 H 0.17 0.23 -0.31 -0.55 8.29 7.83 1h6iA1 TYR 37 HA -0.01 0.29 0.93 -0.75 4.56 5.02 1h6iA1 TYR 37 HB2 -0.02 -0.09 -0.03 -0.04 3.06 2.89 1h6iA1 TYR 37 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.87 1h6iA1 TYR 37 HD2 -0.04 0.02 -0.11 -0.04 7.15 6.98 1h6iA1 TYR 37 HE2 -0.07 -0.04 0.01 -0.04 6.85 6.72 1h6iA1 PRO 38 HA -0.13 -0.02 0.50 -0.51 4.44 4.29 1h6iA1 PRO 38 HB2 -0.17 0.02 -0.01 -0.04 2.28 2.07 1h6iA1 PRO 38 HB3 -0.19 -0.02 0.06 -0.04 2.02 1.83 1h6iA1 PRO 38 HG2 -0.40 0.01 0.06 -0.04 2.03 1.66 1h6iA1 PRO 38 HG3 -0.83 0.01 0.05 -0.04 2.03 1.22 1h6iA1 PRO 38 HD2 -0.29 0.16 0.06 -0.04 3.68 3.57 1h6iA1 PRO 38 HD3 -0.91 0.13 0.12 -0.04 3.65 2.95 1h6iA1 VAL 39 H -0.03 0.04 0.15 -0.55 8.24 7.85 1h6iA1 VAL 39 HA -0.01 -0.05 0.36 -0.75 4.13 3.68 1h6iA1 VAL 39 HB -0.02 -0.00 0.05 -0.04 2.12 2.10 1h6iA1 VAL 39 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1h6iA1 VAL 39 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.98 1h6iA1 GLY 40 H -0.00 0.09 -0.03 -0.55 8.43 7.94 1h6iA1 GLY 40 HA2 0.00 0.13 0.32 -0.51 4.01 3.95 1h6iA1 GLY 40 HA3 -0.00 -0.13 0.36 -0.51 4.01 3.73 1h6iA1 ASN 41 H -0.01 0.04 0.07 -0.55 8.53 8.09 1h6iA1 ASN 41 HA -0.00 0.03 0.43 -0.75 4.76 4.46 1h6iA1 ASN 41 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.93 1h6iA1 ASN 41 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 1h6iA1 ASN 41 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1h6iA1 ASN 41 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1h6iA1 ASN 42 H -0.01 0.18 0.12 -0.55 8.53 8.28 1h6iA1 ASN 42 HA -0.01 0.10 0.65 -0.75 4.76 4.75 1h6iA1 ASN 42 HB2 -0.03 0.21 -0.15 -0.04 2.88 2.87 1h6iA1 ASN 42 HB3 -0.02 -0.07 -0.06 -0.04 2.79 2.60 1h6iA1 ASN 42 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 1h6iA1 ASN 42 HD22 -0.03 0.14 -0.15 -0.04 7.74 7.66 1h6iA1 GLN 43 H -0.01 0.18 0.09 -0.55 8.47 8.18 1h6iA1 GLN 43 HA 0.01 0.19 0.87 -0.75 4.36 4.68 1h6iA1 GLN 43 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 1h6iA1 GLN 43 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1h6iA1 GLN 43 HG2 0.06 -0.05 -0.21 -0.04 2.40 2.16 1h6iA1 GLN 43 HG3 0.03 -0.00 0.04 -0.04 2.39 2.42 1h6iA1 GLN 43 HE21 0.20 -0.00 0.01 -0.04 6.97 7.13 1h6iA1 GLN 43 HE22 0.09 -0.06 -0.01 -0.04 7.69 7.68 1h6iA1 THR 44 H 0.02 0.26 0.08 -0.55 8.28 8.09 1h6iA1 THR 44 HA 0.03 0.05 0.49 -0.75 4.39 4.20 1h6iA1 THR 44 HB 0.05 0.27 0.04 -0.04 4.32 4.65 1h6iA1 THR 44 HG23 0.05 -0.03 -0.22 -0.04 1.22 0.98 1h6iA1 ALA 45 H 0.01 0.36 0.02 -0.55 8.40 8.24 1h6iA1 ALA 45 HA 0.00 0.11 0.52 -0.75 4.34 4.22 1h6iA1 ALA 45 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1h6iA1 VAL 46 H -0.00 0.16 -0.03 -0.55 8.24 7.82 1h6iA1 VAL 46 HA -0.01 0.14 0.62 -0.75 4.13 4.13 1h6iA1 VAL 46 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 1h6iA1 VAL 46 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 1h6iA1 VAL 46 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.68 1h6iA1 GLN 47 H -0.00 0.20 0.00 -0.55 8.47 8.12 1h6iA1 GLN 47 HA -0.03 0.05 0.41 -0.75 4.36 4.04 1h6iA1 GLN 47 HB2 -0.16 -0.07 -0.01 -0.04 2.15 1.87 1h6iA1 GLN 47 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 1h6iA1 GLN 47 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 1h6iA1 GLN 47 HG3 -0.05 -0.10 -0.07 -0.04 2.39 2.13 1h6iA1 GLN 47 HE21 0.04 -0.02 0.03 -0.04 6.97 6.98 1h6iA1 GLN 47 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1h6iA1 ASP 48 H -0.19 0.16 0.10 -0.55 8.40 7.92 1h6iA1 ASP 48 HA -0.09 0.21 0.71 -0.75 4.63 4.71 1h6iA1 ASP 48 HB2 -0.10 -0.05 0.19 -0.04 2.71 2.71 1h6iA1 ASP 48 HB3 -0.07 0.11 0.10 -0.04 2.70 2.81 1h6iA1 ASN 49 H -0.09 0.50 -0.05 -0.55 8.53 8.34 1h6iA1 ASN 49 HA -0.10 -0.00 0.23 -0.75 4.76 4.14 1h6iA1 ASN 49 HB2 -0.04 0.03 -0.08 -0.04 2.88 2.75 1h6iA1 ASN 49 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 1h6iA1 ASN 49 HD21 -0.04 0.08 0.02 -0.04 7.03 7.04 1h6iA1 ASN 49 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1h6iA1 VAL 50 H -0.07 0.19 -0.14 -0.55 8.24 7.67 1h6iA1 VAL 50 HA -0.02 0.04 0.38 -0.75 4.13 3.77 1h6iA1 VAL 50 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1h6iA1 VAL 50 HG13 -0.04 0.04 0.01 -0.04 0.97 0.93 1h6iA1 VAL 50 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1h6iA1 LYS 51 H -0.14 0.43 -0.11 -0.55 8.42 8.05 1h6iA1 LYS 51 HA -0.02 0.05 0.35 -0.75 4.32 3.94 1h6iA1 LYS 51 HB2 -0.42 0.02 0.01 -0.04 1.87 1.45 1h6iA1 LYS 51 HB3 -0.16 0.04 -0.12 -0.04 1.79 1.51 1h6iA1 LYS 51 HG2 0.14 0.03 0.00 -0.04 1.46 1.60 1h6iA1 LYS 51 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1h6iA1 LYS 51 HD2 -0.20 0.05 0.09 -0.04 1.69 1.58 1h6iA1 LYS 51 HD3 -0.75 -0.02 0.01 -0.04 1.68 0.88 1h6iA1 LYS 51 HE2 0.26 0.03 0.01 -0.04 2.99 3.24 1h6iA1 LYS 51 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1h6iA1 VAL 52 H -0.11 0.11 -0.30 -0.55 8.24 7.39 1h6iA1 VAL 52 HA 0.08 0.04 0.34 -0.75 4.13 3.83 1h6iA1 VAL 52 HB 0.01 0.09 0.06 -0.04 2.12 2.23 1h6iA1 VAL 52 HG13 0.19 0.02 -0.06 -0.04 0.97 1.08 1h6iA1 VAL 52 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.68 1h6iA1 SER 53 H 0.01 0.60 -0.08 -0.55 8.46 8.45 1h6iA1 SER 53 HA 0.02 0.05 0.34 -0.75 4.49 4.15 1h6iA1 SER 53 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1h6iA1 SER 53 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 1h6iA1 LEU 54 H 0.02 0.58 -0.20 -0.55 8.37 8.23 1h6iA1 LEU 54 HA 0.02 -0.04 0.24 -0.75 4.35 3.81 1h6iA1 LEU 54 HB2 0.02 0.16 0.27 -0.04 1.64 2.05 1h6iA1 LEU 54 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 1h6iA1 LEU 54 HG 0.01 0.09 0.09 -0.04 1.64 1.79 1h6iA1 LEU 54 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1h6iA1 LEU 54 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1h6iA1 ALA 55 H 0.04 0.65 0.00 -0.55 8.40 8.54 1h6iA1 ALA 55 HA 0.01 -0.07 0.24 -0.75 4.34 3.76 1h6iA1 ALA 55 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1h6iA1 PHE 56 H 0.15 0.57 -0.25 -0.55 8.34 8.25 1h6iA1 PHE 56 HA -0.06 -0.04 0.37 -0.75 4.62 4.13 1h6iA1 PHE 56 HB2 -0.31 0.21 0.22 -0.04 3.15 3.23 1h6iA1 PHE 56 HB3 -0.90 -0.04 -0.02 -0.04 3.06 2.06 1h6iA1 PHE 56 HD2 -0.01 0.09 0.05 -0.04 7.28 7.36 1h6iA1 PHE 56 HE2 0.02 -0.02 0.02 -0.04 7.38 7.35 1h6iA1 PHE 56 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.21 1h6iA1 GLY 57 H 0.02 0.56 -0.10 -0.55 8.43 8.35 1h6iA1 GLY 57 HA2 0.04 0.06 0.66 -0.51 4.01 4.25 1h6iA1 GLY 57 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1h6iA1 LEU 58 H 0.02 0.86 0.16 -0.55 8.37 8.86 1h6iA1 LEU 58 HA 0.02 -0.03 0.31 -0.75 4.35 3.89 1h6iA1 LEU 58 HB2 0.02 0.15 -0.02 -0.04 1.64 1.75 1h6iA1 LEU 58 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.52 1h6iA1 LEU 58 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1h6iA1 LEU 58 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1h6iA1 LEU 58 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1h6iA1 SER 59 H 0.05 0.60 -0.32 -0.55 8.46 8.25 1h6iA1 SER 59 HA 0.06 -0.04 0.33 -0.75 4.49 4.09 1h6iA1 SER 59 HB2 0.32 -0.09 0.02 -0.04 3.95 4.17 1h6iA1 SER 59 HB3 0.07 -0.01 0.10 -0.04 3.93 4.04 1h6iA1 ILE 60 H 0.07 0.36 -0.14 -0.55 8.25 7.99 1h6iA1 ILE 60 HA -0.17 -0.06 0.31 -0.75 4.18 3.50 1h6iA1 ILE 60 HB -0.02 0.20 0.25 -0.04 1.89 2.27 1h6iA1 ILE 60 HG12 -0.41 -0.03 0.03 -0.04 1.49 1.04 1h6iA1 ILE 60 HG13 -0.31 -0.05 0.11 -0.04 1.21 0.92 1h6iA1 ILE 60 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1h6iA1 ILE 60 HD13 0.05 0.03 0.10 -0.04 0.88 1.02 1h6iA1 ALA 61 H -0.00 0.43 -0.24 -0.55 8.40 8.05 1h6iA1 ALA 61 HA -0.02 0.07 0.21 -0.75 4.34 3.85 1h6iA1 ALA 61 HB3 -0.00 -0.00 0.00 -0.04 1.41 1.37 1h6iA1 THR 62 H 0.00 0.53 -0.20 -0.55 8.28 8.07 1h6iA1 THR 62 HA -0.00 0.06 0.58 -0.75 4.39 4.28 1h6iA1 THR 62 HB 0.02 0.05 0.21 -0.04 4.32 4.56 1h6iA1 THR 62 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1h6iA1 LEU 63 H -0.00 0.55 0.14 -0.55 8.37 8.51 1h6iA1 LEU 63 HA -0.00 -0.03 0.41 -0.75 4.35 3.97 1h6iA1 LEU 63 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1h6iA1 LEU 63 HB3 0.01 -0.05 0.15 -0.04 1.64 1.70 1h6iA1 LEU 63 HG 0.05 0.02 0.03 -0.04 1.64 1.69 1h6iA1 LEU 63 HD13 0.06 -0.00 0.05 -0.04 0.93 1.00 1h6iA1 LEU 63 HD23 -0.05 0.06 -0.13 -0.04 0.89 0.73 1h6iA1 ALA 64 H -0.04 0.56 -0.42 -0.55 8.40 7.96 1h6iA1 ALA 64 HA -0.05 -0.08 0.35 -0.75 4.34 3.81 1h6iA1 ALA 64 HB3 -0.05 0.08 0.03 -0.04 1.41 1.42 1h6iA1 GLN 65 H -0.01 0.46 -0.51 -0.55 8.47 7.86 1h6iA1 GLN 65 HA -0.00 0.10 0.54 -0.75 4.36 4.25 1h6iA1 GLN 65 HB2 -0.01 0.10 0.24 -0.04 2.15 2.44 1h6iA1 GLN 65 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 1h6iA1 GLN 65 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 1h6iA1 GLN 65 HG3 -0.01 0.09 0.21 -0.04 2.39 2.64 1h6iA1 GLN 65 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 1h6iA1 GLN 65 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1h6iA1 SER 66 H -0.00 0.26 0.06 -0.55 8.46 8.23 1h6iA1 SER 66 HA -0.01 0.09 0.34 -0.75 4.49 4.15 1h6iA1 SER 66 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1h6iA1 SER 66 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1h6iA1 VAL 67 H 0.01 0.41 0.18 -0.55 8.24 8.30 1h6iA1 VAL 67 HA 0.05 0.13 0.54 -0.75 4.13 4.10 1h6iA1 VAL 67 HB 0.01 0.03 0.06 -0.04 2.12 2.19 1h6iA1 VAL 67 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 1h6iA1 VAL 67 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 1h6iA1 GLY 68 H 0.01 0.51 -0.14 -0.55 8.43 8.27 1h6iA1 GLY 68 HA2 0.00 -0.43 0.03 -0.51 4.01 3.10 1h6iA1 GLY 68 HA3 -0.01 0.33 0.15 -0.51 4.01 3.97 1h6iA1 HIS 69 H 0.13 0.09 -1.31 -0.55 8.41 6.78 1h6iA1 HIS 69 HA 0.00 0.08 0.46 -0.75 4.63 4.42 1h6iA1 HIS 69 HB2 0.00 0.29 0.10 -0.04 3.26 3.61 1h6iA1 HIS 69 HB3 0.01 -0.02 0.09 -0.04 3.20 3.25 1h6iA1 HIS 69 HD2 0.01 0.02 0.08 -0.04 6.97 7.03 1h6iA1 HIS 69 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 1h6iA1 ILE 70 H 0.06 0.35 -0.01 -0.55 8.25 8.10 1h6iA1 ILE 70 HA -0.09 0.25 0.87 -0.75 4.18 4.46 1h6iA1 ILE 70 HB 0.03 -0.10 0.15 -0.04 1.89 1.93 1h6iA1 ILE 70 HG12 -0.22 0.09 -0.18 -0.04 1.49 1.14 1h6iA1 ILE 70 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.04 1h6iA1 ILE 70 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1h6iA1 ILE 70 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 1h6iA1 SER 71 H 0.06 0.20 0.16 -0.55 8.46 8.33 1h6iA1 SER 71 HA 0.17 0.08 0.42 -0.75 4.49 4.39 1h6iA1 SER 71 HB2 0.14 -0.03 0.04 -0.04 3.95 4.06 1h6iA1 SER 71 HB3 0.05 0.03 0.19 -0.04 3.93 4.16 1h6iA1 GLY 72 H 0.05 0.09 -0.22 -0.55 8.43 7.80 1h6iA1 GLY 72 HA2 -0.06 0.24 0.18 -0.51 4.01 3.87 1h6iA1 GLY 72 HA3 -0.06 0.18 0.76 -0.51 4.01 4.38 1h6iA1 ALA 73 H 0.05 -0.02 -0.21 -0.55 8.40 7.67 1h6iA1 ALA 73 HA -0.01 -0.09 0.20 -0.75 4.34 3.69 1h6iA1 ALA 73 HB3 -0.07 0.07 -0.01 -0.04 1.41 1.36 1h6iA1 HIS 74 H 0.21 -0.02 -0.10 -0.55 8.41 7.95 1h6iA1 HIS 74 HA -0.03 0.27 0.56 -0.75 4.63 4.68 1h6iA1 HIS 74 HB2 0.07 -0.14 0.03 -0.04 3.26 3.18 1h6iA1 HIS 74 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.12 1h6iA1 HIS 74 HD2 -0.07 -0.01 -0.13 -0.04 6.97 6.71 1h6iA1 HIS 74 HE1 0.05 0.39 0.07 -0.04 7.75 8.23 1h6iA1 LEU 75 H 0.13 0.02 0.01 -0.55 8.37 7.98 1h6iA1 LEU 75 HA 0.07 0.01 0.27 -0.75 4.35 3.94 1h6iA1 LEU 75 HB2 -0.28 0.23 -0.07 -0.04 1.64 1.48 1h6iA1 LEU 75 HB3 -0.19 -0.01 0.12 -0.04 1.64 1.52 1h6iA1 LEU 75 HG -0.12 -0.06 -0.66 -0.04 1.64 0.75 1h6iA1 LEU 75 HD13 -0.47 0.02 -0.14 -0.04 0.93 0.30 1h6iA1 LEU 75 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 1h6iA1 ASN 76 H 0.10 0.01 -0.66 -0.55 8.53 7.43 1h6iA1 ASN 76 HA 0.08 0.05 0.67 -0.75 4.76 4.80 1h6iA1 ASN 76 HB2 0.04 0.28 -0.13 -0.04 2.88 3.04 1h6iA1 ASN 76 HB3 0.03 0.05 0.05 -0.04 2.79 2.88 1h6iA1 ASN 76 HD21 0.01 0.25 0.21 -0.04 7.03 7.47 1h6iA1 ASN 76 HD22 0.03 0.10 0.10 -0.04 7.74 7.92 1h6iA1 PRO 77 HA -0.01 0.10 0.36 -0.51 4.44 4.38 1h6iA1 PRO 77 HB2 -0.03 0.05 0.06 -0.04 2.28 2.31 1h6iA1 PRO 77 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 1h6iA1 PRO 77 HG2 0.04 0.07 0.02 -0.04 2.03 2.11 1h6iA1 PRO 77 HG3 0.08 0.10 0.03 -0.04 2.03 2.21 1h6iA1 PRO 77 HD2 0.01 -0.03 0.23 -0.04 3.68 3.85 1h6iA1 PRO 77 HD3 0.09 0.22 0.08 -0.04 3.65 4.00 1h6iA1 ALA 78 H -0.02 0.10 -0.18 -0.55 8.40 7.76 1h6iA1 ALA 78 HA -0.20 0.10 0.29 -0.75 4.34 3.77 1h6iA1 ALA 78 HB3 0.02 0.07 -0.08 -0.04 1.41 1.37 1h6iA1 VAL 79 H -0.02 0.13 -0.19 -0.55 8.24 7.61 1h6iA1 VAL 79 HA -0.04 0.06 0.36 -0.75 4.13 3.75 1h6iA1 VAL 79 HB 0.00 0.00 0.12 -0.04 2.12 2.20 1h6iA1 VAL 79 HG13 0.07 0.13 -0.04 -0.04 0.97 1.08 1h6iA1 VAL 79 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 1h6iA1 THR 80 H -0.04 0.38 -0.31 -0.55 8.28 7.76 1h6iA1 THR 80 HA -0.10 0.06 0.24 -0.75 4.39 3.83 1h6iA1 THR 80 HB -0.12 0.14 0.12 -0.04 4.32 4.42 1h6iA1 THR 80 HG23 -0.31 -0.01 -0.05 -0.04 1.22 0.82 1h6iA1 LEU 81 H -0.16 0.49 -0.14 -0.55 8.37 8.01 1h6iA1 LEU 81 HA -0.19 -0.02 0.28 -0.75 4.35 3.67 1h6iA1 LEU 81 HB2 -0.42 0.04 0.12 -0.04 1.64 1.34 1h6iA1 LEU 81 HB3 -0.36 0.10 0.12 -0.04 1.64 1.46 1h6iA1 LEU 81 HG -0.29 0.00 -0.06 -0.04 1.64 1.25 1h6iA1 LEU 81 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.62 1h6iA1 LEU 81 HD23 -1.10 -0.01 -0.02 -0.04 0.89 -0.27 1h6iA1 GLY 82 H -0.13 0.64 -0.09 -0.55 8.43 8.31 1h6iA1 GLY 82 HA2 -0.10 0.01 0.36 -0.51 4.01 3.78 1h6iA1 GLY 82 HA3 -0.09 0.06 0.31 -0.51 4.01 3.78 1h6iA1 LEU 83 H -0.08 0.61 -0.16 -0.55 8.37 8.19 1h6iA1 LEU 83 HA -0.07 -0.07 0.36 -0.75 4.35 3.81 1h6iA1 LEU 83 HB2 -0.08 0.14 0.13 -0.04 1.64 1.79 1h6iA1 LEU 83 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 1h6iA1 LEU 83 HG -0.04 0.31 0.07 -0.04 1.64 1.94 1h6iA1 LEU 83 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1h6iA1 LEU 83 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1h6iA1 LEU 84 H -0.11 0.42 -0.46 -0.55 8.37 7.68 1h6iA1 LEU 84 HA -0.09 -0.29 0.34 -0.75 4.35 3.56 1h6iA1 LEU 84 HB2 -0.12 0.09 0.16 -0.04 1.64 1.74 1h6iA1 LEU 84 HB3 -0.09 0.06 0.01 -0.04 1.64 1.58 1h6iA1 LEU 84 HG -0.10 -0.04 -0.09 -0.04 1.64 1.37 1h6iA1 LEU 84 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1h6iA1 LEU 84 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.61 1h6iA1 LEU 85 H -0.07 0.40 -0.14 -0.55 8.37 8.01 1h6iA1 LEU 85 HA -0.03 0.03 0.43 -0.75 4.35 4.03 1h6iA1 LEU 85 HB2 -0.04 0.03 0.05 -0.04 1.64 1.63 1h6iA1 LEU 85 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1h6iA1 LEU 85 HG -0.07 0.23 0.23 -0.04 1.64 1.99 1h6iA1 LEU 85 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1h6iA1 LEU 85 HD23 -0.06 -0.06 -0.03 -0.04 0.89 0.71 1h6iA1 SER 86 H -0.06 0.21 -0.13 -0.55 8.46 7.94 1h6iA1 SER 86 HA -0.03 0.21 0.89 -0.75 4.49 4.80 1h6iA1 SER 86 HB2 -0.04 0.06 0.04 -0.04 3.95 3.97 1h6iA1 SER 86 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 1h6iA1 CYS 87 H -0.05 0.06 0.17 -0.55 8.50 8.14 1h6iA1 CYS 87 HA -0.03 0.07 0.28 -0.75 4.58 4.14 1h6iA1 CYS 87 HB2 -0.05 -0.06 0.14 -0.04 2.97 2.96 1h6iA1 CYS 87 HB3 -0.05 0.02 0.04 -0.04 2.97 2.93 1h6iA1 GLN 88 H -0.05 0.12 -0.80 -0.55 8.47 7.20 1h6iA1 GLN 88 HA -0.05 0.17 0.30 -0.75 4.36 4.03 1h6iA1 GLN 88 HB2 -0.03 0.11 -0.01 -0.04 2.15 2.18 1h6iA1 GLN 88 HB3 -0.03 -0.18 0.12 -0.04 2.02 1.89 1h6iA1 GLN 88 HG2 -0.02 0.59 -0.13 -0.04 2.40 2.79 1h6iA1 GLN 88 HG3 -0.02 -0.10 -0.02 -0.04 2.39 2.21 1h6iA1 GLN 88 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.91 1h6iA1 GLN 88 HE22 -0.02 -0.14 0.03 -0.04 7.69 7.52 1h6iA1 ILE 89 H -0.09 0.14 -0.14 -0.55 8.25 7.61 1h6iA1 ILE 89 HA -0.12 0.20 0.35 -0.75 4.18 3.85 1h6iA1 ILE 89 HB -0.19 -0.05 -0.00 -0.04 1.89 1.60 1h6iA1 ILE 89 HG12 -0.12 0.04 -0.60 -0.04 1.49 0.77 1h6iA1 ILE 89 HG13 -0.19 -0.02 -0.12 -0.04 1.21 0.84 1h6iA1 ILE 89 HG23 -0.42 -0.02 0.02 -0.04 0.93 0.46 1h6iA1 ILE 89 HD13 -0.09 0.05 -0.23 -0.04 0.88 0.57 1h6iA1 SER 90 H -0.06 0.38 -0.84 -0.55 8.46 7.38 1h6iA1 SER 90 HA -0.03 0.03 0.35 -0.75 4.49 4.08 1h6iA1 SER 90 HB2 -0.06 0.16 -0.04 -0.04 3.95 3.97 1h6iA1 SER 90 HB3 -0.06 0.03 0.12 -0.04 3.93 3.97 1h6iA1 ILE 91 H 0.00 0.19 0.09 -0.55 8.25 7.98 1h6iA1 ILE 91 HA -0.00 0.10 0.29 -0.75 4.18 3.81 1h6iA1 ILE 91 HB 0.07 -0.06 0.14 -0.04 1.89 2.00 1h6iA1 ILE 91 HG12 0.02 0.06 0.05 -0.04 1.49 1.58 1h6iA1 ILE 91 HG13 0.00 0.04 0.07 -0.04 1.21 1.29 1h6iA1 ILE 91 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1h6iA1 ILE 91 HD13 0.01 -0.01 0.11 -0.04 0.88 0.94 1h6iA1 PHE 92 H 0.17 0.07 -0.12 -0.55 8.34 7.91 1h6iA1 PHE 92 HA 0.02 0.11 0.42 -0.75 4.62 4.42 1h6iA1 PHE 92 HB2 0.01 0.02 0.06 -0.04 3.15 3.21 1h6iA1 PHE 92 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 1h6iA1 PHE 92 HD2 0.09 0.02 -0.08 -0.04 7.28 7.27 1h6iA1 PHE 92 HE2 0.09 0.01 -0.02 -0.04 7.38 7.43 1h6iA1 PHE 92 HZ 0.07 0.02 -0.00 -0.04 7.32 7.36 1h6iA1 ARG 93 H 0.05 0.12 -0.17 -0.55 8.46 7.91 1h6iA1 ARG 93 HA 0.23 -0.02 0.43 -0.75 4.34 4.23 1h6iA1 ARG 93 HB2 -0.07 0.38 0.30 -0.04 1.90 2.48 1h6iA1 ARG 93 HB3 -0.11 0.00 0.01 -0.04 1.80 1.66 1h6iA1 ARG 93 HG2 0.12 -0.07 0.04 -0.04 1.67 1.72 1h6iA1 ARG 93 HG3 -0.14 -0.10 0.03 -0.04 1.67 1.42 1h6iA1 ARG 93 HD2 -0.10 0.08 -0.09 -0.04 3.22 3.08 1h6iA1 ARG 93 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1h6iA1 ALA 94 H -0.09 0.65 -0.09 -0.55 8.40 8.32 1h6iA1 ALA 94 HA -0.17 -0.01 0.32 -0.75 4.34 3.72 1h6iA1 ALA 94 HB3 -0.11 0.04 -0.00 -0.04 1.41 1.29 1h6iA1 LEU 95 H -0.12 0.31 -0.24 -0.55 8.37 7.77 1h6iA1 LEU 95 HA -0.05 0.01 0.31 -0.75 4.35 3.86 1h6iA1 LEU 95 HB2 -0.30 0.05 0.10 -0.04 1.64 1.45 1h6iA1 LEU 95 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 1h6iA1 LEU 95 HG -0.10 0.22 0.22 -0.04 1.64 1.94 1h6iA1 LEU 95 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1h6iA1 LEU 95 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80 1h6iA1 MET 96 H -0.35 0.45 -0.09 -0.55 8.47 7.93 1h6iA1 MET 96 HA -0.20 0.01 0.40 -0.75 4.52 3.98 1h6iA1 MET 96 HB2 -0.62 0.07 0.15 -0.04 2.15 1.71 1h6iA1 MET 96 HB3 -0.31 0.09 0.12 -0.04 2.03 1.89 1h6iA1 MET 96 HG2 -0.49 -0.04 -0.03 -0.04 2.63 2.02 1h6iA1 MET 96 HG3 -0.30 -0.02 0.07 -0.04 2.56 2.27 1h6iA1 MET 96 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 1h6iA1 TYR 97 H 0.11 0.71 -0.10 -0.55 8.29 8.47 1h6iA1 TYR 97 HA -0.10 -0.03 0.35 -0.75 4.56 4.02 1h6iA1 TYR 97 HB2 -0.15 0.20 0.16 -0.04 3.06 3.24 1h6iA1 TYR 97 HB3 -0.15 -0.11 -0.06 -0.04 2.98 2.62 1h6iA1 TYR 97 HD2 -0.12 0.09 0.02 -0.04 7.15 7.10 1h6iA1 TYR 97 HE2 0.13 0.03 -0.01 -0.04 6.85 6.96 1h6iA1 ILE 98 H 0.04 0.74 -0.09 -0.55 8.25 8.39 1h6iA1 ILE 98 HA 0.06 -0.10 0.36 -0.75 4.18 3.74 1h6iA1 ILE 98 HB 0.03 0.19 0.14 -0.04 1.89 2.21 1h6iA1 ILE 98 HG12 -0.01 -0.17 0.07 -0.04 1.49 1.34 1h6iA1 ILE 98 HG13 -0.02 0.22 0.10 -0.04 1.21 1.47 1h6iA1 ILE 98 HG23 0.10 -0.04 -0.06 -0.04 0.93 0.90 1h6iA1 ILE 98 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.70 1h6iA1 ILE 99 H -0.00 0.50 -0.23 -0.55 8.25 7.96 1h6iA1 ILE 99 HA 0.07 -0.02 0.37 -0.75 4.18 3.84 1h6iA1 ILE 99 HB -0.06 0.18 0.23 -0.04 1.89 2.20 1h6iA1 ILE 99 HG12 0.02 -0.08 0.04 -0.04 1.49 1.43 1h6iA1 ILE 99 HG13 -0.03 0.59 0.18 -0.04 1.21 1.91 1h6iA1 ILE 99 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.84 1h6iA1 ILE 99 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 1h6iA1 ALA 100 H -0.03 0.60 -0.05 -0.55 8.40 8.37 1h6iA1 ALA 100 HA 0.02 0.00 0.38 -0.75 4.34 4.00 1h6iA1 ALA 100 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1h6iA1 GLN 101 H 0.08 0.63 -0.10 -0.55 8.47 8.53 1h6iA1 GLN 101 HA 0.15 0.06 0.43 -0.75 4.36 4.24 1h6iA1 GLN 101 HB2 0.11 0.10 0.11 -0.04 2.15 2.42 1h6iA1 GLN 101 HB3 0.13 -0.09 -0.12 -0.04 2.02 1.90 1h6iA1 GLN 101 HG2 0.12 -0.16 -0.05 -0.04 2.40 2.27 1h6iA1 GLN 101 HG3 0.11 0.04 -0.05 -0.04 2.39 2.44 1h6iA1 GLN 101 HE21 0.04 0.07 -0.30 -0.04 6.97 6.74 1h6iA1 GLN 101 HE22 0.08 -0.11 -0.39 -0.04 7.69 7.23 1h6iA1 CYS 102 H 0.15 0.72 -0.10 -0.55 8.50 8.72 1h6iA1 CYS 102 HA 0.28 -0.05 0.47 -0.75 4.58 4.52 1h6iA1 CYS 102 HB2 0.19 0.16 0.21 -0.04 2.97 3.49 1h6iA1 CYS 102 HB3 0.32 -0.03 -0.01 -0.04 2.97 3.20 1h6iA1 VAL 103 H 0.17 0.59 0.01 -0.55 8.24 8.45 1h6iA1 VAL 103 HA 0.17 0.03 0.35 -0.75 4.13 3.92 1h6iA1 VAL 103 HB 0.09 0.03 0.13 -0.04 2.12 2.32 1h6iA1 VAL 103 HG13 0.06 0.04 0.06 -0.04 0.97 1.09 1h6iA1 VAL 103 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.94 1h6iA1 GLY 104 H 0.29 0.44 -0.26 -0.55 8.43 8.36 1h6iA1 GLY 104 HA2 0.38 -0.01 0.35 -0.51 4.01 4.22 1h6iA1 GLY 104 HA3 0.20 0.18 0.38 -0.51 4.01 4.26 1h6iA1 ALA 105 H 0.19 0.40 -0.21 -0.55 8.40 8.24 1h6iA1 ALA 105 HA 0.11 0.02 0.29 -0.75 4.34 4.00 1h6iA1 ALA 105 HB3 0.19 0.03 0.10 -0.04 1.41 1.69 1h6iA1 ILE 106 H 0.14 0.34 -0.38 -0.55 8.25 7.80 1h6iA1 ILE 106 HA 0.03 0.03 0.36 -0.75 4.18 3.85 1h6iA1 ILE 106 HB 0.10 0.25 0.16 -0.04 1.89 2.35 1h6iA1 ILE 106 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.37 1h6iA1 ILE 106 HG13 0.13 0.13 0.09 -0.04 1.21 1.51 1h6iA1 ILE 106 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1h6iA1 ILE 106 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 1h6iA1 VAL 107 H 0.12 0.41 -0.07 -0.55 8.24 8.14 1h6iA1 VAL 107 HA 0.06 0.02 0.46 -0.75 4.13 3.92 1h6iA1 VAL 107 HB 0.04 0.08 0.10 -0.04 2.12 2.29 1h6iA1 VAL 107 HG13 0.05 -0.02 0.01 -0.04 0.97 0.98 1h6iA1 VAL 107 HG23 0.26 0.03 0.07 -0.04 0.95 1.27 1h6iA1 ALA 108 H 0.05 0.40 -0.22 -0.55 8.40 8.09 1h6iA1 ALA 108 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1h6iA1 ALA 108 HB3 0.06 0.06 0.17 -0.04 1.41 1.66 1h6iA1 THR 109 H 0.05 0.45 -0.02 -0.55 8.28 8.21 1h6iA1 THR 109 HA 0.04 0.03 0.31 -0.75 4.39 4.02 1h6iA1 THR 109 HB 0.02 0.04 -0.06 -0.04 4.32 4.27 1h6iA1 THR 109 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1h6iA1 ALA 110 H 0.04 0.51 -0.20 -0.55 8.40 8.19 1h6iA1 ALA 110 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1h6iA1 ALA 110 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1h6iA1 ILE 111 H 0.03 0.65 -0.16 -0.55 8.25 8.23 1h6iA1 ILE 111 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1h6iA1 ILE 111 HB -0.03 0.14 0.15 -0.04 1.89 2.11 1h6iA1 ILE 111 HG12 -0.11 -0.01 0.02 -0.04 1.49 1.35 1h6iA1 ILE 111 HG13 -0.04 -0.03 0.08 -0.04 1.21 1.18 1h6iA1 ILE 111 HG23 -0.07 0.09 -0.01 -0.04 0.93 0.90 1h6iA1 ILE 111 HD13 -0.10 -0.03 -0.00 -0.04 0.88 0.71 1h6iA1 LEU 112 H 0.12 0.38 -0.27 -0.55 8.37 8.05 1h6iA1 LEU 112 HA 0.19 0.04 0.37 -0.75 4.35 4.19 1h6iA1 LEU 112 HB2 0.17 0.04 0.09 -0.04 1.64 1.89 1h6iA1 LEU 112 HB3 0.03 0.05 0.06 -0.04 1.64 1.74 1h6iA1 LEU 112 HG -0.07 -0.02 -0.08 -0.04 1.64 1.43 1h6iA1 LEU 112 HD13 -0.17 -0.00 0.01 -0.04 0.93 0.72 1h6iA1 LEU 112 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 1h6iA1 SER 113 H 0.03 0.49 -0.25 -0.55 8.46 8.19 1h6iA1 SER 113 HA -0.00 -0.05 0.33 -0.75 4.49 4.01 1h6iA1 SER 113 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 1h6iA1 SER 113 HB3 0.00 -0.10 0.05 -0.04 3.93 3.84 1h6iA1 GLY 114 H 0.02 0.29 -0.45 -0.55 8.43 7.74 1h6iA1 GLY 114 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.75 1h6iA1 GLY 114 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1h6iA1 ILE 115 H -0.03 0.60 0.08 -0.55 8.25 8.35 1h6iA1 ILE 115 HA -0.07 0.13 0.91 -0.75 4.18 4.39 1h6iA1 ILE 115 HB -0.08 0.02 0.15 -0.04 1.89 1.94 1h6iA1 ILE 115 HG12 -0.04 0.53 -0.24 -0.04 1.49 1.70 1h6iA1 ILE 115 HG13 -0.12 -0.10 -0.04 -0.04 1.21 0.91 1h6iA1 ILE 115 HG23 -0.23 -0.03 0.01 -0.04 0.93 0.63 1h6iA1 ILE 115 HD13 -0.04 0.11 -0.09 -0.04 0.88 0.82 1h6iA1 THR 116 H -0.07 0.23 0.19 -0.55 8.28 8.08 1h6iA1 THR 116 HA -0.02 0.19 0.90 -0.75 4.39 4.70 1h6iA1 THR 116 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 1h6iA1 THR 116 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 1h6iA1 SER 117 H -0.00 0.21 0.17 -0.55 8.46 8.29 1h6iA1 SER 117 HA -0.01 0.15 0.90 -0.75 4.49 4.78 1h6iA1 SER 117 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 1h6iA1 SER 117 HB3 -0.01 0.06 -0.08 -0.04 3.93 3.86 1h6iA1 SER 118 H -0.00 0.07 0.04 -0.55 8.46 8.02 1h6iA1 SER 118 HA 0.00 0.16 0.73 -0.75 4.49 4.63 1h6iA1 SER 118 HB2 0.01 -0.04 0.08 -0.04 3.95 3.95 1h6iA1 SER 118 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1h6iA1 LEU 119 H -0.01 0.22 0.10 -0.55 8.37 8.14 1h6iA1 LEU 119 HA -0.01 0.17 0.85 -0.75 4.35 4.61 1h6iA1 LEU 119 HB2 -0.01 0.06 -0.13 -0.04 1.64 1.52 1h6iA1 LEU 119 HB3 -0.01 0.02 0.08 -0.04 1.64 1.68 1h6iA1 LEU 119 HG -0.02 0.02 -0.05 -0.04 1.64 1.56 1h6iA1 LEU 119 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1h6iA1 LEU 119 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1h6iA1 THR 120 H -0.02 0.24 0.06 -0.55 8.28 8.01 1h6iA1 THR 120 HA -0.03 0.16 0.92 -0.75 4.39 4.68 1h6iA1 THR 120 HB -0.03 0.08 0.05 -0.04 4.32 4.38 1h6iA1 THR 120 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 1h6iA1 GLY 121 H -0.05 0.24 -0.01 -0.55 8.43 8.06 1h6iA1 GLY 121 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 1h6iA1 GLY 121 HA3 -0.05 0.10 0.67 -0.51 4.01 4.22 1h6iA1 ASN 122 H -0.06 0.08 -0.10 -0.55 8.53 7.91 1h6iA1 ASN 122 HA -0.14 0.12 0.45 -0.75 4.76 4.44 1h6iA1 ASN 122 HB2 -0.05 0.07 -0.00 -0.04 2.88 2.86 1h6iA1 ASN 122 HB3 -0.06 -0.13 0.16 -0.04 2.79 2.72 1h6iA1 ASN 122 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.92 1h6iA1 ASN 122 HD22 -0.10 0.03 -0.06 -0.04 7.74 7.57 1h6iA1 SER 123 H -0.06 0.09 0.05 -0.55 8.46 8.00 1h6iA1 SER 123 HA -0.05 0.03 0.45 -0.75 4.49 4.17 1h6iA1 SER 123 HB2 -0.02 0.14 0.01 -0.04 3.95 4.04 1h6iA1 SER 123 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 1h6iA1 LEU 124 H -0.03 0.12 0.23 -0.55 8.37 8.14 1h6iA1 LEU 124 HA -0.01 0.20 0.81 -0.75 4.35 4.59 1h6iA1 LEU 124 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 1h6iA1 LEU 124 HB3 -0.02 -0.20 0.24 -0.04 1.64 1.62 1h6iA1 LEU 124 HG -0.01 0.01 0.05 -0.04 1.64 1.64 1h6iA1 LEU 124 HD13 -0.02 0.07 0.10 -0.04 0.93 1.04 1h6iA1 LEU 124 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1h6iA1 GLY 125 H -0.01 0.06 0.18 -0.55 8.43 8.12 1h6iA1 GLY 125 HA2 -0.00 0.23 0.73 -0.51 4.01 4.45 1h6iA1 GLY 125 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1h6iA1 ARG 126 H -0.00 -0.07 -0.02 -0.55 8.46 7.81 1h6iA1 ARG 126 HA 0.00 0.23 0.77 -0.75 4.34 4.58 1h6iA1 ARG 126 HB2 0.07 0.02 0.03 -0.04 1.90 1.98 1h6iA1 ARG 126 HB3 0.05 -0.04 -0.09 -0.04 1.80 1.68 1h6iA1 ARG 126 HG2 0.05 0.15 -0.50 -0.04 1.67 1.33 1h6iA1 ARG 126 HG3 0.11 -0.02 -0.14 -0.04 1.67 1.57 1h6iA1 ARG 126 HD2 -0.00 -0.09 0.05 -0.04 3.22 3.13 1h6iA1 ARG 126 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.02 1h6iA1 ASN 127 H -0.13 0.09 0.12 -0.55 8.53 8.07 1h6iA1 ASN 127 HA -0.13 0.16 0.54 -0.75 4.76 4.58 1h6iA1 ASN 127 HB2 -0.43 0.08 -0.13 -0.04 2.88 2.36 1h6iA1 ASN 127 HB3 -0.24 0.11 0.04 -0.04 2.79 2.66 1h6iA1 ASN 127 HD21 -0.99 -0.18 -0.01 -0.04 7.03 5.81 1h6iA1 ASN 127 HD22 -1.00 0.42 -0.00 -0.04 7.74 7.12 1h6iA1 ASP 128 H -0.06 0.35 0.11 -0.55 8.40 8.25 1h6iA1 ASP 128 HA 0.65 0.02 0.38 -0.75 4.63 4.92 1h6iA1 ASP 128 HB2 0.11 0.06 -0.39 -0.04 2.71 2.45 1h6iA1 ASP 128 HB3 0.10 0.06 -0.11 -0.04 2.70 2.70 1h6iA1 LEU 129 H 0.20 0.09 0.15 -0.55 8.37 8.27 1h6iA1 LEU 129 HA 0.09 0.26 0.93 -0.75 4.35 4.88 1h6iA1 LEU 129 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 1h6iA1 LEU 129 HB3 0.05 0.13 0.04 -0.04 1.64 1.82 1h6iA1 LEU 129 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1h6iA1 LEU 129 HD13 0.18 0.02 -0.13 -0.04 0.93 0.96 1h6iA1 LEU 129 HD23 -0.06 -0.06 0.02 -0.04 0.89 0.76 1h6iA1 ALA 130 H 0.01 0.24 0.19 -0.55 8.40 8.29 1h6iA1 ALA 130 HA 0.01 0.15 0.89 -0.75 4.34 4.64 1h6iA1 ALA 130 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1h6iA1 ASP 131 H 0.00 0.14 0.14 -0.55 8.40 8.13 1h6iA1 ASP 131 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1h6iA1 ASP 131 HB2 -0.02 0.09 -0.15 -0.04 2.71 2.58 1h6iA1 ASP 131 HB3 -0.01 -0.08 0.19 -0.04 2.70 2.77 1h6iA1 GLY 132 H -0.01 0.14 0.13 -0.55 8.43 8.15 1h6iA1 GLY 132 HA2 0.01 0.08 0.45 -0.51 4.01 4.05 1h6iA1 GLY 132 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 1h6iA1 VAL 133 H 0.02 0.52 -0.44 -0.55 8.24 7.79 1h6iA1 VAL 133 HA 0.04 0.15 0.94 -0.75 4.13 4.52 1h6iA1 VAL 133 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 1h6iA1 VAL 133 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.92 1h6iA1 VAL 133 HG23 0.00 0.08 -0.10 -0.04 0.95 0.89 1h6iA1 ASN 134 H 0.03 0.18 -0.01 -0.55 8.53 8.19 1h6iA1 ASN 134 HA 0.02 0.16 0.54 -0.75 4.76 4.73 1h6iA1 ASN 134 HB2 0.03 0.13 0.10 -0.04 2.88 3.10 1h6iA1 ASN 134 HB3 0.03 -0.07 0.10 -0.04 2.79 2.81 1h6iA1 ASN 134 HD21 0.04 0.07 0.02 -0.04 7.03 7.12 1h6iA1 ASN 134 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 1h6iA1 SER 135 H 0.02 0.22 0.19 -0.55 8.46 8.34 1h6iA1 SER 135 HA -0.13 0.09 0.31 -0.75 4.49 4.02 1h6iA1 SER 135 HB2 0.14 0.02 0.06 -0.04 3.95 4.13 1h6iA1 SER 135 HB3 -0.12 0.02 0.11 -0.04 3.93 3.90 1h6iA1 GLY 136 H 0.05 0.09 -0.26 -0.55 8.43 7.76 1h6iA1 GLY 136 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 1h6iA1 GLY 136 HA3 0.05 0.09 0.28 -0.51 4.01 3.91 1h6iA1 GLN 137 H 0.02 0.13 -0.18 -0.55 8.47 7.89 1h6iA1 GLN 137 HA 0.01 0.03 0.35 -0.75 4.36 4.00 1h6iA1 GLN 137 HB2 0.03 0.14 0.17 -0.04 2.15 2.45 1h6iA1 GLN 137 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1h6iA1 GLN 137 HG2 0.03 0.05 0.07 -0.04 2.40 2.52 1h6iA1 GLN 137 HG3 0.03 -0.07 0.06 -0.04 2.39 2.37 1h6iA1 GLN 137 HE21 0.03 0.07 0.08 -0.04 6.97 7.11 1h6iA1 GLN 137 HE22 0.04 0.01 0.06 -0.04 7.69 7.76 1h6iA1 GLY 138 H -0.02 0.47 -0.29 -0.55 8.43 8.05 1h6iA1 GLY 138 HA2 0.03 0.03 0.27 -0.51 4.01 3.84 1h6iA1 GLY 138 HA3 -0.05 0.02 0.22 -0.51 4.01 3.70 1h6iA1 LEU 139 H -0.08 0.51 -0.28 -0.55 8.37 7.97 1h6iA1 LEU 139 HA -0.12 -0.08 0.38 -0.75 4.35 3.77 1h6iA1 LEU 139 HB2 -0.11 0.08 0.16 -0.04 1.64 1.72 1h6iA1 LEU 139 HB3 -0.00 0.12 0.18 -0.04 1.64 1.89 1h6iA1 LEU 139 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1h6iA1 LEU 139 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 1h6iA1 LEU 139 HD23 0.18 0.00 -0.03 -0.04 0.89 1.01 1h6iA1 GLY 140 H -0.02 0.51 -0.01 -0.55 8.43 8.36 1h6iA1 GLY 140 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1h6iA1 GLY 140 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 1h6iA1 ILE 141 H -0.04 0.41 -0.25 -0.55 8.25 7.82 1h6iA1 ILE 141 HA -0.10 0.04 0.31 -0.75 4.18 3.67 1h6iA1 ILE 141 HB -0.02 0.12 0.13 -0.04 1.89 2.07 1h6iA1 ILE 141 HG12 -0.22 -0.03 0.01 -0.04 1.49 1.21 1h6iA1 ILE 141 HG13 -0.05 0.27 0.10 -0.04 1.21 1.49 1h6iA1 ILE 141 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1h6iA1 ILE 141 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 1h6iA1 GLU 142 H -0.02 0.48 -0.08 -0.55 8.60 8.43 1h6iA1 GLU 142 HA -0.03 -0.02 0.35 -0.75 4.29 3.83 1h6iA1 GLU 142 HB2 -0.02 0.15 0.09 -0.04 2.09 2.27 1h6iA1 GLU 142 HB3 0.00 -0.12 -0.05 -0.04 1.99 1.79 1h6iA1 GLU 142 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 1h6iA1 GLU 142 HG3 0.11 0.01 -0.05 -0.04 2.34 2.36 1h6iA1 ILE 143 H -0.02 0.53 -0.29 -0.55 8.25 7.92 1h6iA1 ILE 143 HA 0.00 0.01 0.33 -0.75 4.18 3.77 1h6iA1 ILE 143 HB -0.01 0.26 0.24 -0.04 1.89 2.34 1h6iA1 ILE 143 HG12 -0.00 0.45 0.08 -0.04 1.49 1.97 1h6iA1 ILE 143 HG13 0.02 -0.07 -0.12 -0.04 1.21 0.99 1h6iA1 ILE 143 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1h6iA1 ILE 143 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1h6iA1 ILE 144 H -0.03 0.65 -0.07 -0.55 8.25 8.25 1h6iA1 ILE 144 HA -0.02 0.02 0.34 -0.75 4.18 3.77 1h6iA1 ILE 144 HB -0.05 0.14 0.15 -0.04 1.89 2.09 1h6iA1 ILE 144 HG12 -0.03 -0.00 -0.00 -0.04 1.49 1.41 1h6iA1 ILE 144 HG13 -0.02 -0.03 -0.00 -0.04 1.21 1.12 1h6iA1 ILE 144 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.72 1h6iA1 ILE 144 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 1h6iA1 GLY 145 H -0.05 0.65 -0.03 -0.55 8.43 8.45 1h6iA1 GLY 145 HA2 -0.06 0.03 0.31 -0.51 4.01 3.79 1h6iA1 GLY 145 HA3 -0.07 -0.00 0.32 -0.51 4.01 3.75 1h6iA1 THR 146 H -0.03 0.61 -0.13 -0.55 8.28 8.18 1h6iA1 THR 146 HA -0.02 0.05 0.40 -0.75 4.39 4.07 1h6iA1 THR 146 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 1h6iA1 THR 146 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 1h6iA1 LEU 147 H -0.02 0.48 -0.24 -0.55 8.37 8.05 1h6iA1 LEU 147 HA -0.02 -0.02 0.32 -0.75 4.35 3.87 1h6iA1 LEU 147 HB2 -0.01 0.05 0.09 -0.04 1.64 1.72 1h6iA1 LEU 147 HB3 -0.02 0.12 0.22 -0.04 1.64 1.93 1h6iA1 LEU 147 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1h6iA1 LEU 147 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 1h6iA1 LEU 147 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 1h6iA1 GLN 148 H -0.03 0.59 -0.25 -0.55 8.47 8.23 1h6iA1 GLN 148 HA -0.02 0.01 0.39 -0.75 4.36 3.99 1h6iA1 GLN 148 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1h6iA1 GLN 148 HB3 -0.03 0.26 0.24 -0.04 2.02 2.45 1h6iA1 GLN 148 HG2 -0.01 0.00 0.00 -0.04 2.40 2.35 1h6iA1 GLN 148 HG3 -0.02 -0.04 -0.24 -0.04 2.39 2.05 1h6iA1 GLN 148 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.85 1h6iA1 GLN 148 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1h6iA1 LEU 149 H -0.02 0.41 0.00 -0.55 8.37 8.22 1h6iA1 LEU 149 HA -0.02 0.01 0.30 -0.75 4.35 3.88 1h6iA1 LEU 149 HB2 -0.00 0.02 0.10 -0.04 1.64 1.71 1h6iA1 LEU 149 HB3 -0.02 0.07 0.24 -0.04 1.64 1.89 1h6iA1 LEU 149 HG -0.02 -0.03 -0.20 -0.04 1.64 1.34 1h6iA1 LEU 149 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1h6iA1 LEU 149 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1h6iA1 VAL 150 H -0.04 0.69 -0.08 -0.55 8.24 8.26 1h6iA1 VAL 150 HA -0.06 -0.01 0.45 -0.75 4.13 3.75 1h6iA1 VAL 150 HB -0.06 0.11 0.11 -0.04 2.12 2.24 1h6iA1 VAL 150 HG13 -0.08 0.00 -0.05 -0.04 0.97 0.80 1h6iA1 VAL 150 HG23 -0.04 0.04 0.05 -0.04 0.95 0.96 1h6iA1 LEU 151 H -0.06 0.49 -0.22 -0.55 8.37 8.03 1h6iA1 LEU 151 HA -0.17 -0.03 0.35 -0.75 4.35 3.75 1h6iA1 LEU 151 HB2 -0.04 0.25 0.24 -0.04 1.64 2.05 1h6iA1 LEU 151 HB3 -0.05 0.09 0.15 -0.04 1.64 1.80 1h6iA1 LEU 151 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 1h6iA1 LEU 151 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1h6iA1 LEU 151 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1h6iA1 CYS 152 H -0.07 0.48 -0.16 -0.55 8.50 8.21 1h6iA1 CYS 152 HA -0.07 0.03 0.37 -0.75 4.58 4.16 1h6iA1 CYS 152 HB2 -0.04 0.01 -0.00 -0.04 2.97 2.89 1h6iA1 CYS 152 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.89 1h6iA1 VAL 153 H -0.08 0.45 -0.12 -0.55 8.24 7.94 1h6iA1 VAL 153 HA -0.08 0.01 0.37 -0.75 4.13 3.68 1h6iA1 VAL 153 HB -0.09 0.07 0.19 -0.04 2.12 2.25 1h6iA1 VAL 153 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.75 1h6iA1 VAL 153 HG23 -0.05 0.10 0.07 -0.04 0.95 1.03 1h6iA1 LEU 154 H -0.18 0.60 -0.02 -0.55 8.37 8.21 1h6iA1 LEU 154 HA -0.15 0.02 0.44 -0.75 4.35 3.90 1h6iA1 LEU 154 HB2 -0.45 0.12 0.09 -0.04 1.64 1.35 1h6iA1 LEU 154 HB3 -0.53 0.01 -0.04 -0.04 1.64 1.04 1h6iA1 LEU 154 HG -0.16 0.01 0.01 -0.04 1.64 1.47 1h6iA1 LEU 154 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.67 1h6iA1 LEU 154 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.75 1h6iA1 ALA 155 H -0.26 0.34 -0.40 -0.55 8.40 7.54 1h6iA1 ALA 155 HA -0.14 0.03 0.36 -0.75 4.34 3.84 1h6iA1 ALA 155 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 1h6iA1 THR 156 H -0.09 0.44 -0.12 -0.55 8.28 7.97 1h6iA1 THR 156 HA -0.03 -0.01 0.45 -0.75 4.39 4.04 1h6iA1 THR 156 HB -0.05 0.12 0.08 -0.04 4.32 4.42 1h6iA1 THR 156 HG23 -0.03 -0.04 0.03 -0.04 1.22 1.14 1h6iA1 THR 157 H -0.06 0.30 -0.46 -0.55 8.28 7.50 1h6iA1 THR 157 HA -0.02 0.08 0.64 -0.75 4.39 4.34 1h6iA1 THR 157 HB -0.02 -0.06 0.23 -0.04 4.32 4.42 1h6iA1 THR 157 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.11 1h6iA1 ASP 158 H -0.00 0.46 -0.51 -0.55 8.40 7.80 1h6iA1 ASP 158 HA 0.02 -0.01 0.65 -0.75 4.63 4.53 1h6iA1 ASP 158 HB2 0.06 0.07 -0.43 -0.04 2.71 2.37 1h6iA1 ASP 158 HB3 0.08 0.12 -0.07 -0.04 2.70 2.79 1h6iA1 ARG 159 H 0.02 0.07 0.15 -0.55 8.46 8.15 1h6iA1 ARG 159 HA 0.01 0.00 0.44 -0.75 4.34 4.04 1h6iA1 ARG 159 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 1h6iA1 ARG 159 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 1h6iA1 ARG 159 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1h6iA1 ARG 159 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1h6iA1 ARG 159 HD2 0.01 -0.04 0.17 -0.04 3.22 3.32 1h6iA1 ARG 159 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1h6iA1 ARG 160 H 0.01 0.06 0.05 -0.55 8.46 8.03 1h6iA1 ARG 160 HA 0.02 0.08 0.65 -0.75 4.34 4.34 1h6iA1 ARG 160 HB2 0.02 0.19 -0.41 -0.04 1.90 1.66 1h6iA1 ARG 160 HB3 0.01 -0.11 0.04 -0.04 1.80 1.70 1h6iA1 ARG 160 HG2 0.02 -0.09 -0.12 -0.04 1.67 1.43 1h6iA1 ARG 160 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1h6iA1 ARG 160 HD2 0.01 -0.08 -0.11 -0.04 3.22 2.99 1h6iA1 ARG 160 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.06 1h6iA1 ARG 161 H 0.01 0.15 0.03 -0.55 8.46 8.09 1h6iA1 ARG 161 HA 0.00 0.03 0.29 -0.75 4.34 3.90 1h6iA1 ARG 161 HB2 0.01 0.02 -0.05 -0.04 1.90 1.83 1h6iA1 ARG 161 HB3 0.01 0.19 0.07 -0.04 1.80 2.02 1h6iA1 ARG 161 HG2 0.00 -0.05 0.11 -0.04 1.67 1.70 1h6iA1 ARG 161 HG3 0.00 0.01 0.05 -0.04 1.67 1.70 1h6iA1 ARG 161 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 1h6iA1 ARG 161 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1h6iA1 ARG 162 H 0.00 0.12 0.14 -0.55 8.46 8.17 1h6iA1 ARG 162 HA 0.00 0.02 0.58 -0.75 4.34 4.19 1h6iA1 ARG 162 HB2 0.00 -0.04 0.13 -0.04 1.90 1.94 1h6iA1 ARG 162 HB3 0.00 -0.00 0.22 -0.04 1.80 1.98 1h6iA1 ARG 162 HG2 0.00 0.16 -0.10 -0.04 1.67 1.69 1h6iA1 ARG 162 HG3 0.00 -0.03 0.05 -0.04 1.67 1.64 1h6iA1 ARG 162 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1h6iA1 ARG 162 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1h6iA1 ASP 163 H 0.00 0.15 0.08 -0.55 8.40 8.09 1h6iA1 ASP 163 HA 0.00 0.11 0.34 -0.75 4.63 4.33 1h6iA1 ASP 163 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1h6iA1 ASP 163 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 1h6iA1 LEU 164 H 0.00 0.18 0.14 -0.55 8.37 8.14 1h6iA1 LEU 164 HA -0.00 0.11 0.27 -0.75 4.35 3.98 1h6iA1 LEU 164 HB2 -0.00 0.04 -0.01 -0.04 1.64 1.63 1h6iA1 LEU 164 HB3 -0.01 -0.14 0.02 -0.04 1.64 1.47 1h6iA1 LEU 164 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1h6iA1 LEU 164 HD13 -0.00 0.03 0.07 -0.04 0.93 0.99 1h6iA1 LEU 164 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1h6iA1 GLY 165 H 0.00 0.18 -0.70 -0.55 8.43 7.37 1h6iA1 GLY 165 HA2 0.00 0.03 0.38 -0.51 4.01 3.90 1h6iA1 GLY 165 HA3 -0.00 0.05 0.56 -0.51 4.01 4.12 1h6iA1 GLY 166 H -0.00 0.35 0.01 -0.55 8.43 8.24 1h6iA1 GLY 166 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 1h6iA1 GLY 166 HA3 -0.00 0.10 0.34 -0.51 4.01 3.94 1h6iA1 SER 167 H -0.00 0.18 0.18 -0.55 8.46 8.27 1h6iA1 SER 167 HA -0.01 0.14 0.49 -0.75 4.49 4.36 1h6iA1 SER 167 HB2 -0.01 -0.10 0.23 -0.04 3.95 4.04 1h6iA1 SER 167 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 1h6iA1 ALA 168 H -0.01 0.66 -0.40 -0.55 8.40 8.11 1h6iA1 ALA 168 HA -0.01 0.02 0.29 -0.75 4.34 3.87 1h6iA1 ALA 168 HB3 -0.02 0.04 0.05 -0.04 1.41 1.45 1h6iA1 PRO 169 HA -0.03 0.09 0.41 -0.51 4.44 4.41 1h6iA1 PRO 169 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1h6iA1 PRO 169 HB3 -0.02 0.07 0.00 -0.04 2.02 2.03 1h6iA1 PRO 169 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1h6iA1 PRO 169 HG3 -0.02 0.13 -0.05 -0.04 2.03 2.06 1h6iA1 PRO 169 HD2 -0.01 0.01 0.01 -0.04 3.68 3.64 1h6iA1 PRO 169 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 1h6iA1 LEU 170 H -0.01 0.15 -0.31 -0.55 8.37 7.65 1h6iA1 LEU 170 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1h6iA1 LEU 170 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.66 1h6iA1 LEU 170 HB3 -0.01 0.16 0.13 -0.04 1.64 1.88 1h6iA1 LEU 170 HG -0.00 0.00 -0.24 -0.04 1.64 1.36 1h6iA1 LEU 170 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 1h6iA1 LEU 170 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1h6iA1 ALA 171 H -0.01 0.62 -0.08 -0.55 8.40 8.39 1h6iA1 ALA 171 HA -0.01 0.00 0.45 -0.75 4.34 4.03 1h6iA1 ALA 171 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1h6iA1 ILE 172 H -0.02 0.61 -0.06 -0.55 8.25 8.22 1h6iA1 ILE 172 HA -0.02 0.01 0.28 -0.75 4.18 3.69 1h6iA1 ILE 172 HB -0.04 0.08 0.12 -0.04 1.89 2.00 1h6iA1 ILE 172 HG12 -0.04 -0.04 -0.05 -0.04 1.49 1.32 1h6iA1 ILE 172 HG13 -0.03 0.23 0.13 -0.04 1.21 1.49 1h6iA1 ILE 172 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1h6iA1 ILE 172 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.74 1h6iA1 GLY 173 H -0.01 0.61 -0.14 -0.55 8.43 8.34 1h6iA1 GLY 173 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 1h6iA1 GLY 173 HA3 -0.00 0.10 0.30 -0.51 4.01 3.90 1h6iA1 LEU 174 H 0.00 0.58 -0.34 -0.55 8.37 8.07 1h6iA1 LEU 174 HA 0.02 -0.04 0.41 -0.75 4.35 3.98 1h6iA1 LEU 174 HB2 0.00 0.30 0.28 -0.04 1.64 2.19 1h6iA1 LEU 174 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1h6iA1 LEU 174 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1h6iA1 LEU 174 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1h6iA1 LEU 174 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1h6iA1 SER 175 H 0.00 0.60 -0.16 -0.55 8.46 8.36 1h6iA1 SER 175 HA 0.01 -0.04 0.34 -0.75 4.49 4.05 1h6iA1 SER 175 HB2 -0.00 0.23 0.17 -0.04 3.95 4.30 1h6iA1 SER 175 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.83 1h6iA1 VAL 176 H 0.03 0.49 -0.24 -0.55 8.24 7.97 1h6iA1 VAL 176 HA 0.11 -0.01 0.46 -0.75 4.13 3.93 1h6iA1 VAL 176 HB 0.07 0.21 0.23 -0.04 2.12 2.59 1h6iA1 VAL 176 HG13 0.23 -0.01 -0.09 -0.04 0.97 1.06 1h6iA1 VAL 176 HG23 0.03 0.08 0.03 -0.04 0.95 1.06 1h6iA1 ALA 177 H 0.05 0.62 -0.10 -0.55 8.40 8.42 1h6iA1 ALA 177 HA 0.06 0.03 0.41 -0.75 4.34 4.09 1h6iA1 ALA 177 HB3 0.03 0.02 0.13 -0.04 1.41 1.56 1h6iA1 LEU 178 H 0.04 0.70 -0.07 -0.55 8.37 8.48 1h6iA1 LEU 178 HA 0.03 -0.00 0.44 -0.75 4.35 4.06 1h6iA1 LEU 178 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1h6iA1 LEU 178 HB3 0.02 0.12 0.16 -0.04 1.64 1.90 1h6iA1 LEU 178 HG -0.00 0.00 -0.37 -0.04 1.64 1.23 1h6iA1 LEU 178 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1h6iA1 LEU 178 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.82 1h6iA1 GLY 179 H 0.03 0.75 -0.03 -0.55 8.43 8.64 1h6iA1 GLY 179 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.83 1h6iA1 GLY 179 HA3 -0.01 0.10 0.34 -0.51 4.01 3.92 1h6iA1 HIS 180 H 0.14 0.46 -0.64 -0.55 8.41 7.82 1h6iA1 HIS 180 HA -0.07 -0.05 0.39 -0.75 4.63 4.14 1h6iA1 HIS 180 HB2 -0.00 0.18 0.25 -0.04 3.26 3.65 1h6iA1 HIS 180 HB3 -0.05 -0.12 0.02 -0.04 3.20 3.01 1h6iA1 HIS 180 HD2 -0.48 -0.09 -0.05 -0.04 6.97 6.31 1h6iA1 HIS 180 HE1 0.14 -0.00 -0.05 -0.04 7.75 7.79 1h6iA1 LEU 181 H 0.07 0.65 0.06 -0.55 8.37 8.61 1h6iA1 LEU 181 HA 0.03 -0.08 0.29 -0.75 4.35 3.84 1h6iA1 LEU 181 HB2 0.03 0.14 0.25 -0.04 1.64 2.02 1h6iA1 LEU 181 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1h6iA1 LEU 181 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1h6iA1 LEU 181 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1h6iA1 LEU 181 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1h6iA1 LEU 182 H -0.01 0.42 -0.50 -0.55 8.37 7.73 1h6iA1 LEU 182 HA 0.00 0.08 0.57 -0.75 4.35 4.26 1h6iA1 LEU 182 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.59 1h6iA1 LEU 182 HB3 -0.05 0.13 0.10 -0.04 1.64 1.78 1h6iA1 LEU 182 HG -0.14 -0.05 -0.33 -0.04 1.64 1.07 1h6iA1 LEU 182 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1h6iA1 LEU 182 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 1h6iA1 ALA 183 H -0.07 0.50 0.03 -0.55 8.40 8.31 1h6iA1 ALA 183 HA 0.09 0.13 1.01 -0.75 4.34 4.81 1h6iA1 ALA 183 HB3 -0.08 0.00 0.03 -0.04 1.41 1.31 1h6iA1 ILE 184 H -0.03 0.71 -0.03 -0.55 8.25 8.35 1h6iA1 ILE 184 HA -0.19 0.08 0.10 -0.75 4.18 3.42 1h6iA1 ILE 184 HB 0.03 0.02 -0.07 -0.04 1.89 1.83 1h6iA1 ILE 184 HG12 -0.06 -0.02 -0.52 -0.04 1.49 0.85 1h6iA1 ILE 184 HG13 -0.13 0.08 -0.12 -0.04 1.21 1.00 1h6iA1 ILE 184 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1h6iA1 ILE 184 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1h6iA1 ASP 185 H 0.00 0.09 -0.25 -0.55 8.40 7.69 1h6iA1 ASP 185 HA -0.06 0.24 0.82 -0.75 4.63 4.87 1h6iA1 ASP 185 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 1h6iA1 ASP 185 HB3 -0.07 0.04 -0.00 -0.04 2.70 2.63 1h6iA1 TYR 186 H 0.12 0.01 -0.18 -0.55 8.29 7.69 1h6iA1 TYR 186 HA -0.02 0.07 0.29 -0.75 4.56 4.14 1h6iA1 TYR 186 HB2 -0.05 0.05 0.28 -0.04 3.06 3.30 1h6iA1 TYR 186 HB3 -0.04 -0.03 0.06 -0.04 2.98 2.93 1h6iA1 TYR 186 HD2 -0.02 0.06 0.07 -0.04 7.15 7.21 1h6iA1 TYR 186 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.81 1h6iA1 THR 187 H 0.04 0.42 -0.11 -0.55 8.28 8.07 1h6iA1 THR 187 HA 0.08 0.27 0.81 -0.75 4.39 4.79 1h6iA1 THR 187 HB 0.06 -0.10 0.14 -0.04 4.32 4.37 1h6iA1 THR 187 HG23 0.14 0.01 -0.06 -0.04 1.22 1.26 1h6iA1 GLY 188 H -0.07 0.18 -0.51 -0.55 8.43 7.48 1h6iA1 GLY 188 HA2 -0.14 0.33 0.36 -0.51 4.01 4.06 1h6iA1 GLY 188 HA3 -0.19 -0.05 0.39 -0.51 4.01 3.65 1h6iA1 CYS 189 H -0.14 -0.02 -0.64 -0.55 8.50 7.16 1h6iA1 CYS 189 HA -0.21 -0.14 0.07 -0.75 4.58 3.55 1h6iA1 CYS 189 HB2 -0.40 -0.11 -0.51 -0.04 2.97 1.91 1h6iA1 CYS 189 HB3 -0.67 0.17 -0.02 -0.04 2.97 2.42 1h6iA1 GLY 190 H -0.12 0.05 -0.16 -0.55 8.43 7.65 1h6iA1 GLY 190 HA2 -0.08 0.16 0.43 -0.51 4.01 4.01 1h6iA1 GLY 190 HA3 -0.05 -0.06 0.33 -0.51 4.01 3.72 1h6iA1 ILE 191 H -0.02 0.05 0.00 -0.55 8.25 7.73 1h6iA1 ILE 191 HA -0.02 -0.05 0.24 -0.75 4.18 3.60 1h6iA1 ILE 191 HB -0.03 -0.03 0.04 -0.04 1.89 1.84 1h6iA1 ILE 191 HG12 -0.11 0.16 -0.73 -0.04 1.49 0.78 1h6iA1 ILE 191 HG13 0.03 0.06 -0.16 -0.04 1.21 1.09 1h6iA1 ILE 191 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 1h6iA1 ILE 191 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1h6iA1 ASN 192 H 0.00 0.04 -0.96 -0.55 8.53 7.07 1h6iA1 ASN 192 HA 0.02 -0.06 0.67 -0.75 4.76 4.63 1h6iA1 ASN 192 HB2 0.12 0.23 -0.15 -0.04 2.88 3.03 1h6iA1 ASN 192 HB3 0.15 0.15 0.17 -0.04 2.79 3.21 1h6iA1 ASN 192 HD21 0.24 0.49 0.32 -0.04 7.03 8.04 1h6iA1 ASN 192 HD22 0.26 0.07 0.11 -0.04 7.74 8.15 1h6iA1 PRO 193 HA -0.24 0.16 0.48 -0.51 4.44 4.33 1h6iA1 PRO 193 HB2 -0.51 0.01 0.06 -0.04 2.28 1.80 1h6iA1 PRO 193 HB3 -2.16 0.12 0.14 -0.04 2.02 0.08 1h6iA1 PRO 193 HG2 -0.20 0.03 0.04 -0.04 2.03 1.86 1h6iA1 PRO 193 HG3 -0.51 0.15 0.08 -0.04 2.03 1.71 1h6iA1 PRO 193 HD2 -0.07 -0.06 0.24 -0.04 3.68 3.75 1h6iA1 PRO 193 HD3 -0.06 0.17 0.09 -0.04 3.65 3.81 1h6iA1 ALA 194 H 0.09 0.05 -0.25 -0.55 8.40 7.74 1h6iA1 ALA 194 HA 0.33 0.09 0.42 -0.75 4.34 4.41 1h6iA1 ALA 194 HB3 0.20 0.04 0.05 -0.04 1.41 1.65 1h6iA1 ARG 195 H 0.20 0.16 -0.05 -0.55 8.46 8.21 1h6iA1 ARG 195 HA 0.16 0.02 0.30 -0.75 4.34 4.07 1h6iA1 ARG 195 HB2 0.25 -0.00 0.18 -0.04 1.90 2.29 1h6iA1 ARG 195 HB3 0.17 0.14 0.20 -0.04 1.80 2.26 1h6iA1 ARG 195 HG2 0.14 -0.07 0.10 -0.04 1.67 1.80 1h6iA1 ARG 195 HG3 0.34 0.05 0.07 -0.04 1.67 2.10 1h6iA1 ARG 195 HD2 0.09 0.20 -0.00 -0.04 3.22 3.47 1h6iA1 ARG 195 HD3 0.08 -0.11 -0.40 -0.04 3.22 2.74 1h6iA1 SER 196 H 0.19 0.29 -0.20 -0.55 8.46 8.19 1h6iA1 SER 196 HA 0.11 0.06 0.47 -0.75 4.49 4.38 1h6iA1 SER 196 HB2 0.28 -0.01 -0.03 -0.04 3.95 4.14 1h6iA1 SER 196 HB3 0.04 -0.03 0.08 -0.04 3.93 3.99 1h6iA1 PHE 197 H 0.55 0.56 -0.08 -0.55 8.34 8.82 1h6iA1 PHE 197 HA 0.42 -0.03 0.36 -0.75 4.62 4.62 1h6iA1 PHE 197 HB2 0.71 0.12 0.18 -0.04 3.15 4.12 1h6iA1 PHE 197 HB3 0.33 0.05 0.14 -0.04 3.06 3.54 1h6iA1 PHE 197 HD2 0.19 0.00 -0.03 -0.04 7.28 7.41 1h6iA1 PHE 197 HE2 -0.12 -0.00 -0.06 -0.04 7.38 7.16 1h6iA1 PHE 197 HZ -0.10 0.02 -0.05 -0.04 7.32 7.15 1h6iA1 GLY 198 H 0.29 0.79 0.02 -0.55 8.43 8.98 1h6iA1 GLY 198 HA2 0.03 -0.01 0.24 -0.51 4.01 3.75 1h6iA1 GLY 198 HA3 0.11 0.08 0.19 -0.51 4.01 3.88 1h6iA1 SER 199 H 0.11 0.38 -0.29 -0.55 8.46 8.11 1h6iA1 SER 199 HA 0.03 0.04 0.39 -0.75 4.49 4.20 1h6iA1 SER 199 HB2 0.06 -0.12 -0.19 -0.04 3.95 3.66 1h6iA1 SER 199 HB3 0.04 0.05 -0.13 -0.04 3.93 3.85 1h6iA1 ALA 200 H 0.12 0.39 -0.18 -0.55 8.40 8.19 1h6iA1 ALA 200 HA 0.10 -0.02 0.47 -0.75 4.34 4.13 1h6iA1 ALA 200 HB3 0.19 0.02 0.15 -0.04 1.41 1.73 1h6iA1 VAL 201 H -0.22 0.59 -0.16 -0.55 8.24 7.90 1h6iA1 VAL 201 HA -0.19 -0.01 0.34 -0.75 4.13 3.52 1h6iA1 VAL 201 HB -0.18 0.14 0.09 -0.04 2.12 2.12 1h6iA1 VAL 201 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.70 1h6iA1 VAL 201 HG23 -0.83 0.06 -0.01 -0.04 0.95 0.13 1h6iA1 ILE 202 H -0.03 0.24 -0.20 -0.55 8.25 7.71 1h6iA1 ILE 202 HA 0.03 0.13 0.61 -0.75 4.18 4.19 1h6iA1 ILE 202 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 1h6iA1 ILE 202 HG12 -0.01 0.21 0.11 -0.04 1.49 1.75 1h6iA1 ILE 202 HG13 0.01 -0.08 -0.13 -0.04 1.21 0.96 1h6iA1 ILE 202 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1h6iA1 ILE 202 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1h6iA1 THR 203 H 0.01 0.33 0.01 -0.55 8.28 8.08 1h6iA1 THR 203 HA -0.05 0.01 0.36 -0.75 4.39 3.95 1h6iA1 THR 203 HB -0.04 0.07 -0.12 -0.04 4.32 4.18 1h6iA1 THR 203 HG23 -0.02 -0.03 0.07 -0.04 1.22 1.20 1h6iA1 HIS 204 H 0.04 0.09 -0.16 -0.55 8.41 7.83 1h6iA1 HIS 204 HA -0.05 0.43 0.64 -0.75 4.63 4.89 1h6iA1 HIS 204 HB2 -0.05 -0.15 0.05 -0.04 3.26 3.07 1h6iA1 HIS 204 HB3 -0.05 0.39 -0.27 -0.04 3.20 3.23 1h6iA1 HIS 204 HD2 -0.02 0.07 -0.06 -0.04 6.97 6.92 1h6iA1 HIS 204 HE1 0.00 -0.09 0.05 -0.04 7.75 7.66 1h6iA1 ASN 205 H 0.06 0.37 0.24 -0.55 8.53 8.65 1h6iA1 ASN 205 HA 0.09 -0.07 0.35 -0.75 4.76 4.38 1h6iA1 ASN 205 HB2 0.05 0.04 -0.48 -0.04 2.88 2.44 1h6iA1 ASN 205 HB3 0.08 0.03 -0.04 -0.04 2.79 2.82 1h6iA1 ASN 205 HD21 -0.16 -0.03 -0.06 -0.04 7.03 6.74 1h6iA1 ASN 205 HD22 -0.05 0.06 -0.09 -0.04 7.74 7.62 1h6iA1 PHE 206 H 0.19 0.24 0.17 -0.55 8.34 8.38 1h6iA1 PHE 206 HA 0.06 0.15 0.43 -0.75 4.62 4.51 1h6iA1 PHE 206 HB2 0.08 0.29 -0.03 -0.04 3.15 3.45 1h6iA1 PHE 206 HB3 0.14 -0.08 -0.05 -0.04 3.06 3.03 1h6iA1 PHE 206 HD2 0.08 0.07 0.05 -0.04 7.28 7.43 1h6iA1 PHE 206 HE2 0.05 0.04 0.04 -0.04 7.38 7.46 1h6iA1 PHE 206 HZ 0.04 0.04 0.03 -0.04 7.32 7.39 1h6iA1 SER 207 H -0.53 0.25 0.15 -0.55 8.46 7.77 1h6iA1 SER 207 HA -0.07 0.10 0.34 -0.75 4.49 4.10 1h6iA1 SER 207 HB2 -0.47 0.00 0.12 -0.04 3.95 3.56 1h6iA1 SER 207 HB3 -0.13 0.03 0.09 -0.04 3.93 3.88 1h6iA1 ASN 208 H -0.82 0.13 -0.21 -0.55 8.53 7.09 1h6iA1 ASN 208 HA -0.11 0.05 0.41 -0.75 4.76 4.35 1h6iA1 ASN 208 HB2 0.23 0.09 0.03 -0.04 2.88 3.19 1h6iA1 ASN 208 HB3 -0.13 -0.04 0.16 -0.04 2.79 2.75 1h6iA1 ASN 208 HD21 0.20 0.05 0.06 -0.04 7.03 7.30 1h6iA1 ASN 208 HD22 0.22 -0.02 0.08 -0.04 7.74 7.98 1h6iA1 HIS 209 H 0.15 0.53 -0.57 -0.55 8.41 7.97 1h6iA1 HIS 209 HA 0.16 0.02 0.24 -0.75 4.63 4.30 1h6iA1 HIS 209 HB2 0.14 0.16 0.18 -0.04 3.26 3.70 1h6iA1 HIS 209 HB3 0.08 0.01 0.02 -0.04 3.20 3.26 1h6iA1 HIS 209 HD2 0.25 0.02 -0.00 -0.04 6.97 7.20 1h6iA1 HIS 209 HE1 -0.75 0.01 -0.06 -0.04 7.75 6.90 1h6iA1 TRP 210 H 0.26 0.28 -0.26 -0.55 7.97 7.70 1h6iA1 TRP 210 HA 0.03 0.08 0.39 -0.75 4.62 4.37 1h6iA1 TRP 210 HB2 -0.02 0.01 0.05 -0.04 3.23 3.23 1h6iA1 TRP 210 HB3 -0.03 0.07 0.10 -0.04 3.23 3.34 1h6iA1 TRP 210 HD1 -0.09 0.24 0.08 -0.04 7.22 7.41 1h6iA1 TRP 210 HE1 -0.09 -0.01 0.01 -0.04 10.20 10.07 1h6iA1 TRP 210 HE3 -0.03 -0.03 -0.20 -0.04 7.59 7.30 1h6iA1 TRP 210 HZ2 -0.05 -0.04 -0.02 -0.04 7.44 7.28 1h6iA1 TRP 210 HZ3 -0.02 0.01 -0.06 -0.04 7.13 7.02 1h6iA1 TRP 210 HH2 -0.03 -0.00 -0.06 -0.04 7.19 7.05 1h6iA1 ILE 211 H -1.28 0.33 -0.08 -0.55 8.25 6.67 1h6iA1 ILE 211 HA -1.12 0.02 0.32 -0.75 4.18 2.64 1h6iA1 ILE 211 HB -1.38 0.04 0.18 -0.04 1.89 0.68 1h6iA1 ILE 211 HG12 -1.66 -0.03 0.08 -0.04 1.49 -0.17 1h6iA1 ILE 211 HG13 -1.72 0.04 0.16 -0.04 1.21 -0.36 1h6iA1 ILE 211 HG23 -0.52 -0.00 -0.13 -0.04 0.93 0.24 1h6iA1 ILE 211 HD13 -0.56 0.00 0.09 -0.04 0.88 0.38 1h6iA1 PHE 212 H -0.90 0.26 -0.12 -0.55 8.34 7.03 1h6iA1 PHE 212 HA -0.11 -0.04 0.17 -0.75 4.62 3.89 1h6iA1 PHE 212 HB2 -0.09 0.12 -0.02 -0.04 3.15 3.12 1h6iA1 PHE 212 HB3 -0.04 -0.05 0.10 -0.04 3.06 3.03 1h6iA1 PHE 212 HD2 -0.07 -0.03 -0.04 -0.04 7.28 7.09 1h6iA1 PHE 212 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.30 1h6iA1 PHE 212 HZ -0.01 -0.21 -0.17 -0.04 7.32 6.89 1h6iA1 TRP 213 H 0.07 0.37 -0.77 -0.55 7.97 7.09 1h6iA1 TRP 213 HA -0.15 0.09 1.01 -0.75 4.62 4.81 1h6iA1 TRP 213 HB2 -0.14 0.15 0.08 -0.04 3.23 3.28 1h6iA1 TRP 213 HB3 -0.16 -0.02 -0.01 -0.04 3.23 3.00 1h6iA1 TRP 213 HD1 -0.12 0.00 -0.11 -0.04 7.22 6.95 1h6iA1 TRP 213 HE1 0.02 0.15 0.07 -0.04 10.20 10.39 1h6iA1 TRP 213 HE3 -0.39 0.02 -0.04 -0.04 7.59 7.15 1h6iA1 TRP 213 HZ2 -0.30 0.01 -0.05 -0.04 7.44 7.06 1h6iA1 TRP 213 HZ3 -0.13 0.01 -0.03 -0.04 7.13 6.94 1h6iA1 TRP 213 HH2 -0.09 0.01 -0.03 -0.04 7.19 7.03 1h6iA1 VAL 214 H 0.06 0.63 0.28 -0.55 8.24 8.66 1h6iA1 VAL 214 HA 0.02 0.10 0.70 -0.75 4.13 4.19 1h6iA1 VAL 214 HB 0.27 0.00 0.11 -0.04 2.12 2.46 1h6iA1 VAL 214 HG13 0.23 -0.01 -0.04 -0.04 0.97 1.10 1h6iA1 VAL 214 HG23 0.36 0.05 -0.01 -0.04 0.95 1.31 1h6iA1 GLY 215 H -0.03 0.63 0.15 -0.55 8.43 8.63 1h6iA1 GLY 215 HA2 0.03 0.03 0.29 -0.51 4.01 3.86 1h6iA1 GLY 215 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 1h6iA1 PRO 216 HA 0.02 0.08 0.33 -0.51 4.44 4.37 1h6iA1 PRO 216 HB2 0.06 -0.00 -0.17 -0.04 2.28 2.13 1h6iA1 PRO 216 HB3 -0.00 -0.04 -0.10 -0.04 2.02 1.84 1h6iA1 PRO 216 HG2 -0.14 0.17 -0.21 -0.04 2.03 1.81 1h6iA1 PRO 216 HG3 -0.09 0.08 -0.10 -0.04 2.03 1.88 1h6iA1 PRO 216 HD2 -0.02 0.09 -0.27 -0.04 3.68 3.44 1h6iA1 PRO 216 HD3 0.00 0.01 -0.03 -0.04 3.65 3.59 1h6iA1 PHE 217 H 0.22 0.26 -0.55 -0.55 8.34 7.72 1h6iA1 PHE 217 HA -0.07 0.02 0.40 -0.75 4.62 4.21 1h6iA1 PHE 217 HB2 -0.00 0.19 0.19 -0.04 3.15 3.49 1h6iA1 PHE 217 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.00 1h6iA1 PHE 217 HD2 -0.09 -0.09 -0.08 -0.04 7.28 6.98 1h6iA1 PHE 217 HE2 -0.21 -0.08 -0.06 -0.04 7.38 6.99 1h6iA1 PHE 217 HZ -0.30 -0.03 -0.05 -0.04 7.32 6.91 1h6iA1 ILE 218 H 0.16 0.58 0.05 -0.55 8.25 8.49 1h6iA1 ILE 218 HA 0.08 0.05 0.41 -0.75 4.18 3.97 1h6iA1 ILE 218 HB 0.08 0.04 0.11 -0.04 1.89 2.07 1h6iA1 ILE 218 HG12 0.15 0.23 0.11 -0.04 1.49 1.93 1h6iA1 ILE 218 HG13 0.12 -0.05 -0.01 -0.04 1.21 1.23 1h6iA1 ILE 218 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 1h6iA1 ILE 218 HD13 0.12 -0.01 -0.04 -0.04 0.88 0.91 1h6iA1 GLY 219 H 0.05 0.71 -0.09 -0.55 8.43 8.55 1h6iA1 GLY 219 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1h6iA1 GLY 219 HA3 0.01 0.15 0.38 -0.51 4.01 4.04 1h6iA1 GLY 220 H 0.01 0.55 -0.19 -0.55 8.43 8.24 1h6iA1 GLY 220 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1h6iA1 GLY 220 HA3 -0.05 0.09 0.26 -0.51 4.01 3.80 1h6iA1 ALA 221 H -0.01 0.38 -0.30 -0.55 8.40 7.93 1h6iA1 ALA 221 HA -0.03 0.03 0.48 -0.75 4.34 4.06 1h6iA1 ALA 221 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1h6iA1 LEU 222 H 0.02 0.55 -0.06 -0.55 8.37 8.32 1h6iA1 LEU 222 HA 0.04 -0.01 0.29 -0.75 4.35 3.92 1h6iA1 LEU 222 HB2 0.02 0.13 0.18 -0.04 1.64 1.93 1h6iA1 LEU 222 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 1h6iA1 LEU 222 HG 0.04 -0.00 0.02 -0.04 1.64 1.65 1h6iA1 LEU 222 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1h6iA1 LEU 222 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1h6iA1 ALA 223 H -0.01 0.46 -0.33 -0.55 8.40 7.97 1h6iA1 ALA 223 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 1h6iA1 ALA 223 HB3 -0.03 0.03 0.16 -0.04 1.41 1.52 1h6iA1 VAL 224 H -0.04 0.49 -0.03 -0.55 8.24 8.10 1h6iA1 VAL 224 HA -0.06 -0.01 0.41 -0.75 4.13 3.72 1h6iA1 VAL 224 HB -0.13 -0.05 0.07 -0.04 2.12 1.98 1h6iA1 VAL 224 HG13 -0.08 0.08 0.10 -0.04 0.97 1.03 1h6iA1 VAL 224 HG23 -0.06 0.08 0.07 -0.04 0.95 1.00 1h6iA1 LEU 225 H -0.02 0.47 -0.30 -0.55 8.37 7.98 1h6iA1 LEU 225 HA -0.08 -0.03 0.27 -0.75 4.35 3.76 1h6iA1 LEU 225 HB2 0.11 0.02 0.08 -0.04 1.64 1.81 1h6iA1 LEU 225 HB3 0.07 0.31 0.14 -0.04 1.64 2.13 1h6iA1 LEU 225 HG 0.41 -0.04 0.03 -0.04 1.64 2.00 1h6iA1 LEU 225 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 1h6iA1 LEU 225 HD23 0.15 -0.01 -0.25 -0.04 0.89 0.74 1h6iA1 ILE 226 H 0.01 0.41 -0.34 -0.55 8.25 7.79 1h6iA1 ILE 226 HA 0.05 0.02 0.52 -0.75 4.18 4.02 1h6iA1 ILE 226 HB 0.04 0.14 0.16 -0.04 1.89 2.20 1h6iA1 ILE 226 HG12 0.04 -0.07 -0.00 -0.04 1.49 1.42 1h6iA1 ILE 226 HG13 0.03 0.24 0.09 -0.04 1.21 1.53 1h6iA1 ILE 226 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1h6iA1 ILE 226 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1h6iA1 TYR 227 H 0.08 0.40 0.03 -0.55 8.29 8.26 1h6iA1 TYR 227 HA -0.05 0.01 0.42 -0.75 4.56 4.18 1h6iA1 TYR 227 HB2 -0.07 0.02 0.10 -0.04 3.06 3.07 1h6iA1 TYR 227 HB3 -0.11 -0.06 0.15 -0.04 2.98 2.92 1h6iA1 TYR 227 HD2 -0.06 -0.06 -0.11 -0.04 7.15 6.88 1h6iA1 TYR 227 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.69 1h6iA1 ASP 228 H -0.09 0.48 0.10 -0.55 8.40 8.34 1h6iA1 ASP 228 HA -0.15 0.02 0.24 -0.75 4.63 3.99 1h6iA1 ASP 228 HB2 -0.99 0.07 0.00 -0.04 2.71 1.75 1h6iA1 ASP 228 HB3 -0.60 -0.02 -0.02 -0.04 2.70 2.02 1h6iA1 PHE 229 H -0.39 0.28 -0.29 -0.55 8.34 7.38 1h6iA1 PHE 229 HA -0.02 0.15 0.75 -0.75 4.62 4.74 1h6iA1 PHE 229 HB2 -0.01 0.14 0.11 -0.04 3.15 3.35 1h6iA1 PHE 229 HB3 -0.01 -0.06 0.07 -0.04 3.06 3.01 1h6iA1 PHE 229 HD2 -0.00 0.10 -0.01 -0.04 7.28 7.33 1h6iA1 PHE 229 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 1h6iA1 PHE 229 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1h6iA1 ILE 230 H 0.03 0.35 0.03 -0.55 8.25 8.11 1h6iA1 ILE 230 HA 0.02 0.20 1.13 -0.75 4.18 4.78 1h6iA1 ILE 230 HB 0.02 -0.06 0.11 -0.04 1.89 1.91 1h6iA1 ILE 230 HG12 0.03 0.12 0.18 -0.04 1.49 1.78 1h6iA1 ILE 230 HG13 -0.01 0.09 -0.33 -0.04 1.21 0.92 1h6iA1 ILE 230 HG23 0.08 0.00 -0.04 -0.04 0.93 0.94 1h6iA1 ILE 230 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.77 1h6iA1 LEU 231 H -0.11 0.44 0.30 -0.55 8.37 8.45 1h6iA1 LEU 231 HA -0.13 0.18 0.98 -0.75 4.35 4.63 1h6iA1 LEU 231 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.56 1h6iA1 LEU 231 HB3 -0.19 -0.03 0.14 -0.04 1.64 1.52 1h6iA1 LEU 231 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 1h6iA1 LEU 231 HD13 -0.04 0.00 0.05 -0.04 0.93 0.90 1h6iA1 LEU 231 HD23 -0.02 0.06 -0.19 -0.04 0.89 0.70 1h6iA1 ALA 232 H -0.21 0.11 -0.29 -0.55 8.40 7.46 1h6iA1 ALA 232 HA -0.48 0.16 0.93 -0.75 4.34 4.20 1h6iA1 ALA 232 HB3 -0.29 0.03 -0.11 -0.04 1.41 1.00 1h6iA1 PRO 233 HA -0.04 0.13 0.38 -0.51 4.44 4.39 1h6iA1 PRO 233 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1h6iA1 PRO 233 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.01 1h6iA1 PRO 233 HG2 0.03 0.07 0.11 -0.04 2.03 2.19 1h6iA1 PRO 233 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1h6iA1 PRO 233 HD2 -0.04 0.14 -0.16 -0.04 3.68 3.58 1h6iA1 PRO 233 HD3 -0.09 0.34 0.06 -0.04 3.65 3.91