============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 3 1.000 19.785 -4.957 1.861 -99.200 -91.000 TYR 5 0.840 16.701 -13.824 -4.896 -99.200 -91.000 TYR 7 0.840 14.181 -3.320 -0.977 -99.200 -91.000 TYR 13 0.840 4.517 -12.357 3.380 -99.200 -91.000 PHE 33 1.000 -2.122 -14.875 4.081 -99.200 -91.000 PHE 62 1.000 12.457 -7.743 11.341 -99.200 -91.000 PHE 70 1.000 16.261 -16.298 13.373 -99.200 -91.000 TRP 77 1.040 15.954 -23.534 3.823 -99.200 -91.000 TRP6 77 1.020 16.457 -21.378 2.978 -99.200 -91.000 PHE 84 1.000 11.003 -13.313 3.833 -99.200 -91.000 PHE 86 1.000 7.084 -9.777 14.557 -99.200 -91.000 TYR 106 0.840 3.142 0.933 3.508 -99.200 -91.000 TYR 111 0.840 18.036 -0.714 4.359 -99.200 -91.000 PHE 112 1.000 12.048 -2.788 9.610 -99.200 -91.000 PHE 116 1.000 17.454 -10.904 12.274 -99.200 -91.000 TRP 124 1.040 21.603 -22.419 8.184 -99.200 -91.000 TRP6 124 1.020 19.699 -22.597 6.792 -99.200 -91.000 TRP 131 1.040 16.916 -16.540 -0.624 -99.200 -91.000 TRP6 131 1.020 15.257 -16.588 1.075 -99.200 -91.000 PHE 135 1.000 11.250 -20.832 0.825 -99.200 -91.000 PHE 139 1.000 9.546 -24.664 3.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1hA1 CYS 4 HA 0.11 -0.02 0.15 -0.75 4.58 4.07 3i1hA1 CYS 4 HB2 0.08 0.01 -0.02 -0.04 2.97 3.01 3i1hA1 CYS 4 HB3 0.14 -0.04 0.04 -0.04 2.97 3.07 3i1hA1 GLU 5 H 0.11 0.31 0.09 -0.55 8.60 8.56 3i1hA1 GLU 5 HA 0.17 0.03 0.37 -0.75 4.29 4.10 3i1hA1 GLU 5 HB2 0.15 -0.07 0.19 -0.04 2.09 2.32 3i1hA1 GLU 5 HB3 0.16 0.02 0.05 -0.04 1.99 2.18 3i1hA1 GLU 5 HG2 0.10 -0.01 0.08 -0.04 2.34 2.46 3i1hA1 GLU 5 HG3 0.09 0.08 0.13 -0.04 2.34 2.60 3i1hA1 PHE 6 H 0.27 0.18 0.01 -0.55 8.34 8.25 3i1hA1 PHE 6 HA 0.10 0.06 0.39 -0.75 4.62 4.41 3i1hA1 PHE 6 HB2 0.03 0.05 0.09 -0.04 3.15 3.28 3i1hA1 PHE 6 HB3 0.04 -0.00 0.05 -0.04 3.06 3.11 3i1hA1 PHE 6 HD2 -0.02 0.02 -0.26 -0.04 7.28 6.97 3i1hA1 PHE 6 HE2 -0.21 0.02 -0.06 -0.04 7.38 7.08 3i1hA1 PHE 6 HZ -1.05 0.06 0.04 -0.04 7.32 6.33 3i1hA1 GLY 7 H 0.29 0.14 -0.27 -0.55 8.43 8.05 3i1hA1 GLY 7 HA2 0.28 0.05 0.36 -0.51 4.01 4.19 3i1hA1 GLY 7 HA3 0.19 0.10 0.26 -0.51 4.01 4.05 3i1hA1 TYR 8 H 0.25 0.58 -0.19 -0.55 8.29 8.38 3i1hA1 TYR 8 HA -0.02 0.02 0.45 -0.75 4.56 4.26 3i1hA1 TYR 8 HB2 0.05 0.11 0.11 -0.04 3.06 3.29 3i1hA1 TYR 8 HB3 0.04 0.13 0.15 -0.04 2.98 3.26 3i1hA1 TYR 8 HD2 -0.23 0.05 -0.13 -0.04 7.15 6.81 3i1hA1 TYR 8 HE2 -0.30 -0.01 -0.01 -0.04 6.85 6.49 3i1hA1 ILE 9 H 0.10 0.46 -0.04 -0.55 8.25 8.23 3i1hA1 ILE 9 HA -0.19 0.02 0.48 -0.75 4.18 3.73 3i1hA1 ILE 9 HB -0.13 0.11 0.18 -0.04 1.89 2.01 3i1hA1 ILE 9 HG12 0.38 -0.05 -0.00 -0.04 1.49 1.77 3i1hA1 ILE 9 HG13 0.25 0.16 0.09 -0.04 1.21 1.67 3i1hA1 ILE 9 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.89 3i1hA1 ILE 9 HD13 0.26 -0.02 -0.08 -0.04 0.88 1.01 3i1hA1 TYR 10 H -0.08 0.66 -0.04 -0.55 8.29 8.28 3i1hA1 TYR 10 HA -0.21 0.06 0.38 -0.75 4.56 4.03 3i1hA1 TYR 10 HB2 -0.27 0.00 0.06 -0.04 3.06 2.82 3i1hA1 TYR 10 HB3 -0.02 0.13 0.17 -0.04 2.98 3.22 3i1hA1 TYR 10 HD2 0.03 0.04 -0.19 -0.04 7.15 6.99 3i1hA1 TYR 10 HE2 0.09 0.08 -0.06 -0.04 6.85 6.93 3i1hA1 ARG 11 H -0.01 0.56 -0.20 -0.55 8.46 8.26 3i1hA1 ARG 11 HA -0.14 0.03 0.45 -0.75 4.34 3.92 3i1hA1 ARG 11 HB2 -0.04 0.03 0.13 -0.04 1.90 1.98 3i1hA1 ARG 11 HB3 -0.28 0.11 0.20 -0.04 1.80 1.79 3i1hA1 ARG 11 HG2 -0.18 -0.04 0.02 -0.04 1.67 1.43 3i1hA1 ARG 11 HG3 -0.26 -0.05 -0.16 -0.04 1.67 1.16 3i1hA1 ARG 11 HD2 -0.11 -0.01 0.14 -0.04 3.22 3.19 3i1hA1 ARG 11 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 3i1hA1 LEU 12 H -0.31 0.41 -0.24 -0.55 8.37 7.68 3i1hA1 LEU 12 HA -0.31 -0.01 0.50 -0.75 4.35 3.78 3i1hA1 LEU 12 HB2 -0.31 0.12 0.19 -0.04 1.64 1.60 3i1hA1 LEU 12 HB3 -0.62 -0.04 0.01 -0.04 1.64 0.95 3i1hA1 LEU 12 HG -0.74 0.32 0.11 -0.04 1.64 1.29 3i1hA1 LEU 12 HD13 -1.41 -0.03 -0.04 -0.04 0.93 -0.60 3i1hA1 LEU 12 HD23 -0.51 -0.03 -0.04 -0.04 0.89 0.26 3i1hA1 ALA 13 H -0.07 0.76 0.07 -0.55 8.40 8.60 3i1hA1 ALA 13 HA 0.31 0.02 0.44 -0.75 4.34 4.35 3i1hA1 ALA 13 HB3 -0.14 -0.00 0.12 -0.04 1.41 1.34 3i1hA1 GLN 14 H -0.30 0.56 -0.26 -0.55 8.47 7.93 3i1hA1 GLN 14 HA -0.20 0.03 0.50 -0.75 4.36 3.93 3i1hA1 GLN 14 HB2 -0.59 -0.05 0.08 -0.04 2.15 1.56 3i1hA1 GLN 14 HB3 -0.30 0.08 0.14 -0.04 2.02 1.90 3i1hA1 GLN 14 HG2 -0.12 0.05 -0.22 -0.04 2.40 2.08 3i1hA1 GLN 14 HG3 -0.13 -0.05 0.02 -0.04 2.39 2.19 3i1hA1 GLN 14 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 3i1hA1 GLN 14 HE22 -0.05 0.05 -0.05 -0.04 7.69 7.59 3i1hA1 ASP 15 H -0.14 0.46 -0.09 -0.55 8.40 8.08 3i1hA1 ASP 15 HA -0.10 0.07 0.48 -0.75 4.63 4.32 3i1hA1 ASP 15 HB2 -0.13 0.03 0.19 -0.04 2.71 2.76 3i1hA1 ASP 15 HB3 -0.09 -0.01 0.02 -0.04 2.70 2.58 3i1hA1 TYR 16 H 0.04 0.44 -0.18 -0.55 8.29 8.04 3i1hA1 TYR 16 HA -0.07 0.06 0.42 -0.75 4.56 4.21 3i1hA1 TYR 16 HB2 -0.08 -0.04 0.09 -0.04 3.06 2.99 3i1hA1 TYR 16 HB3 0.08 0.04 0.10 -0.04 2.98 3.15 3i1hA1 TYR 16 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 3i1hA1 TYR 16 HE2 0.13 0.05 0.01 -0.04 6.85 7.00 3i1hA1 LEU 17 H -0.05 0.33 -0.17 -0.55 8.37 7.93 3i1hA1 LEU 17 HA -0.27 0.10 0.56 -0.75 4.35 3.98 3i1hA1 LEU 17 HB2 -0.16 -0.07 0.07 -0.04 1.64 1.44 3i1hA1 LEU 17 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.58 3i1hA1 LEU 17 HG -0.12 0.19 0.11 -0.04 1.64 1.79 3i1hA1 LEU 17 HD13 -0.14 -0.02 -0.32 -0.04 0.93 0.41 3i1hA1 LEU 17 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.76 3i1hA1 GLN 18 H -0.14 0.36 -0.31 -0.55 8.47 7.83 3i1hA1 GLN 18 HA -0.14 -0.02 0.35 -0.75 4.36 3.80 3i1hA1 GLN 18 HB2 -0.10 0.11 0.21 -0.04 2.15 2.32 3i1hA1 GLN 18 HB3 -0.09 0.17 0.16 -0.04 2.02 2.22 3i1hA1 GLN 18 HG2 -0.06 -0.11 -0.01 -0.04 2.40 2.19 3i1hA1 GLN 18 HG3 -0.09 0.11 0.06 -0.04 2.39 2.43 3i1hA1 GLN 18 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.79 3i1hA1 GLN 18 HE22 -0.02 -0.07 -0.04 -0.04 7.69 7.52 3i1hA1 VAL 20 HA -0.22 -0.07 0.34 -0.75 4.13 3.42 3i1hA1 VAL 20 HB -0.26 0.01 0.14 -0.04 2.12 1.97 3i1hA1 VAL 20 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 3i1hA1 VAL 20 HG23 -0.50 0.06 0.11 -0.04 0.95 0.57 3i1hA1 LEU 21 H -0.21 0.68 -0.55 -0.55 8.37 7.74 3i1hA1 LEU 21 HA -0.15 0.04 0.49 -0.75 4.35 3.99 3i1hA1 LEU 21 HB2 -0.20 0.05 0.04 -0.04 1.64 1.48 3i1hA1 LEU 21 HB3 -0.20 -0.08 0.12 -0.04 1.64 1.44 3i1hA1 LEU 21 HG -0.29 0.15 0.02 -0.04 1.64 1.48 3i1hA1 LEU 21 HD13 -0.73 -0.05 -0.04 -0.04 0.93 0.07 3i1hA1 LEU 21 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.50 3i1hA1 GLN 22 H -0.16 0.11 -0.41 -0.55 8.47 7.47 3i1hA1 GLN 22 HA -0.12 0.01 0.29 -0.75 4.36 3.79 3i1hA1 GLN 22 HB2 -0.08 0.06 -0.25 -0.04 2.15 1.84 3i1hA1 GLN 22 HB3 -0.07 -0.08 0.17 -0.04 2.02 1.99 3i1hA1 GLN 22 HG2 -0.12 -0.01 0.00 -0.04 2.40 2.23 3i1hA1 GLN 22 HG3 -0.11 0.14 -0.06 -0.04 2.39 2.32 3i1hA1 GLN 22 HE21 -0.06 -0.05 -0.01 -0.04 6.97 6.81 3i1hA1 GLN 22 HE22 -0.08 0.00 -0.02 -0.04 7.69 7.55 3i1hA1 ILE 23 H -0.10 0.80 -0.00 -0.55 8.25 8.40 3i1hA1 ILE 23 HA -0.05 0.18 0.95 -0.75 4.18 4.50 3i1hA1 ILE 23 HB -0.04 -0.11 0.03 -0.04 1.89 1.73 3i1hA1 ILE 23 HG12 -0.10 0.12 -0.04 -0.04 1.49 1.42 3i1hA1 ILE 23 HG13 -0.07 -0.05 0.03 -0.04 1.21 1.07 3i1hA1 ILE 23 HG23 -0.05 0.08 -0.12 -0.04 0.93 0.79 3i1hA1 ILE 23 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 3i1hA1 PRO 24 HA -0.05 0.12 0.27 -0.51 4.44 4.27 3i1hA1 PRO 24 HB2 -0.03 -0.00 0.08 -0.04 2.28 2.29 3i1hA1 PRO 24 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 3i1hA1 PRO 24 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 3i1hA1 PRO 24 HG3 -0.04 0.05 -0.01 -0.04 2.03 2.00 3i1hA1 PRO 24 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 3i1hA1 PRO 24 HD3 -0.04 0.26 0.16 -0.04 3.65 3.99 3i1hA1 PRO 30 HA -0.06 -0.12 0.25 -0.51 4.44 4.00 3i1hA1 PRO 30 HB2 -0.06 -0.07 -0.08 -0.04 2.28 2.02 3i1hA1 PRO 30 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 3i1hA1 PRO 30 HG2 -0.04 -0.03 -0.04 -0.04 2.03 1.88 3i1hA1 PRO 30 HG3 -0.05 0.07 -0.11 -0.04 2.03 1.90 3i1hA1 PRO 30 HD2 -0.03 -0.00 0.05 -0.04 3.68 3.65 3i1hA1 PRO 30 HD3 -0.05 0.07 0.03 -0.04 3.65 3.66 3i1hA1 SER 31 H -0.08 0.05 0.09 -0.55 8.46 7.98 3i1hA1 SER 31 HA -0.01 0.20 0.49 -0.75 4.49 4.41 3i1hA1 SER 31 HB2 0.03 -0.07 0.16 -0.04 3.95 4.03 3i1hA1 SER 31 HB3 -0.03 0.12 0.13 -0.04 3.93 4.11 3i1hA1 LYS 32 H 0.03 0.18 0.17 -0.55 8.42 8.24 3i1hA1 LYS 32 HA 0.02 0.17 0.42 -0.75 4.32 4.17 3i1hA1 LYS 32 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 3i1hA1 LYS 32 HB3 0.05 -0.08 0.14 -0.04 1.79 1.86 3i1hA1 LYS 32 HG2 0.04 -0.02 -0.19 -0.04 1.46 1.25 3i1hA1 LYS 32 HG3 0.02 0.05 0.04 -0.04 1.46 1.54 3i1hA1 LYS 32 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 3i1hA1 LYS 32 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3i1hA1 LYS 32 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3i1hA1 LYS 32 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3i1hA1 THR 33 H 0.08 0.07 -0.11 -0.55 8.28 7.77 3i1hA1 THR 33 HA 0.19 0.11 0.33 -0.75 4.39 4.27 3i1hA1 THR 33 HB 0.08 -0.06 0.03 -0.04 4.32 4.33 3i1hA1 THR 33 HG23 0.24 0.01 -0.15 -0.04 1.22 1.28 3i1hA1 SER 34 H -0.05 0.01 -0.31 -0.55 8.46 7.56 3i1hA1 SER 34 HA -0.18 0.02 0.36 -0.75 4.49 3.94 3i1hA1 SER 34 HB2 -0.21 -0.06 0.07 -0.04 3.95 3.71 3i1hA1 SER 34 HB3 -0.10 0.06 0.03 -0.04 3.93 3.88 3i1hA1 ARG 35 H -0.01 0.51 -0.24 -0.55 8.46 8.17 3i1hA1 ARG 35 HA -0.00 0.06 0.41 -0.75 4.34 4.05 3i1hA1 ARG 35 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3i1hA1 ARG 35 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 3i1hA1 ARG 35 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.57 3i1hA1 ARG 35 HG3 -0.02 -0.03 -0.13 -0.04 1.67 1.45 3i1hA1 ARG 35 HD2 -0.00 -0.11 -0.34 -0.04 3.22 2.73 3i1hA1 ARG 35 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 3i1hA1 VAL 36 H 0.06 0.63 -0.06 -0.55 8.24 8.32 3i1hA1 VAL 36 HA 0.07 0.06 0.40 -0.75 4.13 3.90 3i1hA1 VAL 36 HB 0.20 0.03 0.12 -0.04 2.12 2.43 3i1hA1 VAL 36 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.64 3i1hA1 VAL 36 HG23 0.03 0.05 0.02 -0.04 0.95 1.00 3i1hA1 LEU 37 H 0.12 0.60 -0.12 -0.55 8.37 8.43 3i1hA1 LEU 37 HA 0.17 -0.01 0.37 -0.75 4.35 4.12 3i1hA1 LEU 37 HB2 -0.38 -0.04 0.04 -0.04 1.64 1.23 3i1hA1 LEU 37 HB3 -0.27 0.08 0.14 -0.04 1.64 1.54 3i1hA1 LEU 37 HG -0.62 0.04 -0.23 -0.04 1.64 0.78 3i1hA1 LEU 37 HD13 -0.62 -0.02 0.01 -0.04 0.93 0.26 3i1hA1 LEU 37 HD23 -1.67 -0.01 -0.07 -0.04 0.89 -0.90 3i1hA1 GLN 38 H -0.01 0.68 -0.06 -0.55 8.47 8.54 3i1hA1 GLN 38 HA 0.27 -0.02 0.34 -0.75 4.36 4.19 3i1hA1 GLN 38 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 3i1hA1 GLN 38 HB3 0.08 0.02 -0.01 -0.04 2.02 2.06 3i1hA1 GLN 38 HG2 0.18 0.02 -0.02 -0.04 2.40 2.54 3i1hA1 GLN 38 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 3i1hA1 GLN 38 HE21 -0.06 -0.02 -0.15 -0.04 6.97 6.70 3i1hA1 GLN 38 HE22 -0.06 -0.13 -0.17 -0.04 7.69 7.29 3i1hA1 ASN 39 H 0.07 0.46 -0.30 -0.55 8.53 8.22 3i1hA1 ASN 39 HA 0.14 0.02 0.44 -0.75 4.76 4.61 3i1hA1 ASN 39 HB2 0.06 -0.00 0.10 -0.04 2.88 3.00 3i1hA1 ASN 39 HB3 0.07 0.17 0.18 -0.04 2.79 3.17 3i1hA1 ASN 39 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 3i1hA1 ASN 39 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 3i1hA1 VAL 40 H 0.08 0.50 -0.01 -0.55 8.24 8.27 3i1hA1 VAL 40 HA 0.08 0.06 0.53 -0.75 4.13 4.05 3i1hA1 VAL 40 HB 0.06 0.10 0.11 -0.04 2.12 2.34 3i1hA1 VAL 40 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 3i1hA1 VAL 40 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.81 3i1hA1 ALA 41 H -0.02 1.04 0.09 -0.55 8.40 8.96 3i1hA1 ALA 41 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 3i1hA1 ALA 41 HB3 -0.40 -0.02 0.02 -0.04 1.41 0.97 3i1hA1 PHE 42 H 0.30 0.66 -0.17 -0.55 8.34 8.57 3i1hA1 PHE 42 HA 0.25 -0.00 0.46 -0.75 4.62 4.58 3i1hA1 PHE 42 HB2 0.24 0.12 0.17 -0.04 3.15 3.63 3i1hA1 PHE 42 HB3 0.10 0.09 0.12 -0.04 3.06 3.33 3i1hA1 PHE 42 HD2 0.08 0.02 -0.02 -0.04 7.28 7.31 3i1hA1 PHE 42 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 3i1hA1 PHE 42 HZ 0.00 -0.00 0.00 -0.04 7.32 7.29 3i1hA1 SER 43 H 0.13 0.43 -0.25 -0.55 8.46 8.23 3i1hA1 SER 43 HA -0.05 0.02 0.49 -0.75 4.49 4.19 3i1hA1 SER 43 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 3i1hA1 SER 43 HB3 0.06 0.16 0.22 -0.04 3.93 4.34 3i1hA1 VAL 44 H 0.02 0.51 -0.15 -0.55 8.24 8.07 3i1hA1 VAL 44 HA 0.00 0.02 0.45 -0.75 4.13 3.85 3i1hA1 VAL 44 HB 0.02 0.14 0.13 -0.04 2.12 2.37 3i1hA1 VAL 44 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 3i1hA1 VAL 44 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 3i1hA1 GLN 45 H -0.03 0.57 -0.14 -0.55 8.47 8.32 3i1hA1 GLN 45 HA 0.02 -0.05 0.39 -0.75 4.36 3.97 3i1hA1 GLN 45 HB2 0.12 0.05 0.18 -0.04 2.15 2.45 3i1hA1 GLN 45 HB3 -0.21 0.15 0.18 -0.04 2.02 2.10 3i1hA1 GLN 45 HG2 -0.02 -0.03 -0.15 -0.04 2.40 2.15 3i1hA1 GLN 45 HG3 0.07 -0.00 0.04 -0.04 2.39 2.46 3i1hA1 GLN 45 HE21 0.13 0.07 -0.08 -0.04 6.97 7.04 3i1hA1 GLN 45 HE22 0.06 -0.03 -0.12 -0.04 7.69 7.56 3i1hA1 LYS 46 H -0.32 0.57 -0.14 -0.55 8.42 7.98 3i1hA1 LYS 46 HA -0.15 0.01 0.42 -0.75 4.32 3.84 3i1hA1 LYS 46 HB2 -0.19 0.14 0.16 -0.04 1.87 1.94 3i1hA1 LYS 46 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.60 3i1hA1 LYS 46 HG2 -0.31 -0.05 0.05 -0.04 1.46 1.10 3i1hA1 LYS 46 HG3 -0.98 0.18 0.11 -0.04 1.46 0.73 3i1hA1 LYS 46 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 3i1hA1 LYS 46 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 3i1hA1 LYS 46 HE2 -0.23 0.05 -0.09 -0.04 2.99 2.68 3i1hA1 LYS 46 HE3 -0.12 0.04 0.09 -0.04 2.99 2.95 3i1hA1 GLU 47 H -0.06 0.40 -0.25 -0.55 8.60 8.13 3i1hA1 GLU 47 HA -0.02 0.01 0.46 -0.75 4.29 3.99 3i1hA1 GLU 47 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 3i1hA1 GLU 47 HB3 -0.01 0.13 0.19 -0.04 1.99 2.26 3i1hA1 GLU 47 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 3i1hA1 GLU 47 HG3 -0.00 -0.08 -0.05 -0.04 2.34 2.17 3i1hA1 VAL 48 H -0.01 0.62 -0.08 -0.55 8.24 8.23 3i1hA1 VAL 48 HA 0.01 -0.01 0.46 -0.75 4.13 3.84 3i1hA1 VAL 48 HB 0.05 0.11 0.13 -0.04 2.12 2.36 3i1hA1 VAL 48 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.87 3i1hA1 VAL 48 HG23 0.04 0.05 0.01 -0.04 0.95 1.01 3i1hA1 GLU 49 H -0.01 0.72 -0.10 -0.55 8.60 8.67 3i1hA1 GLU 49 HA 0.02 -0.01 0.28 -0.75 4.29 3.83 3i1hA1 GLU 49 HB2 -0.03 0.12 0.15 -0.04 2.09 2.28 3i1hA1 GLU 49 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 3i1hA1 GLU 49 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 3i1hA1 GLU 49 HG3 -0.02 0.44 0.05 -0.04 2.34 2.77 3i1hA1 LYS 50 H -0.01 0.40 -0.23 -0.55 8.42 8.03 3i1hA1 LYS 50 HA 0.00 0.08 0.61 -0.75 4.32 4.26 3i1hA1 LYS 50 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 3i1hA1 LYS 50 HB3 -0.01 0.01 0.09 -0.04 1.79 1.85 3i1hA1 LYS 50 HG2 -0.01 0.18 0.20 -0.04 1.46 1.79 3i1hA1 LYS 50 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 3i1hA1 LYS 50 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3i1hA1 LYS 50 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3i1hA1 LYS 50 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3i1hA1 LYS 50 HE3 -0.02 0.10 -0.05 -0.04 2.99 2.98 3i1hA1 ASN 51 H 0.00 0.45 -0.06 -0.55 8.53 8.38 3i1hA1 ASN 51 HA 0.00 0.07 0.56 -0.75 4.76 4.64 3i1hA1 ASN 51 HB2 0.00 0.07 0.15 -0.04 2.88 3.07 3i1hA1 ASN 51 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.74 3i1hA1 ASN 51 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 3i1hA1 ASN 51 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 3i1hA1 LEU 52 H 0.01 0.74 -0.04 -0.55 8.37 8.54 3i1hA1 LEU 52 HA 0.01 0.11 0.74 -0.75 4.35 4.46 3i1hA1 LEU 52 HB2 0.04 0.11 0.01 -0.04 1.64 1.77 3i1hA1 LEU 52 HB3 0.03 -0.08 0.13 -0.04 1.64 1.67 3i1hA1 LEU 52 HG 0.01 0.06 0.04 -0.04 1.64 1.71 3i1hA1 LEU 52 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 3i1hA1 LEU 52 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 3i1hA1 LYS 53 H 0.01 0.23 -0.72 -0.55 8.42 7.38 3i1hA1 LYS 53 HA 0.01 0.12 0.37 -0.75 4.32 4.07 3i1hA1 LYS 53 HB2 0.01 0.22 0.23 -0.04 1.87 2.28 3i1hA1 LYS 53 HB3 0.01 -0.10 0.15 -0.04 1.79 1.80 3i1hA1 LYS 53 HG2 0.01 -0.06 -0.20 -0.04 1.46 1.17 3i1hA1 LYS 53 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 3i1hA1 LYS 53 HD2 0.00 0.04 0.06 -0.04 1.69 1.76 3i1hA1 LYS 53 HD3 0.00 -0.03 0.05 -0.04 1.68 1.67 3i1hA1 LYS 53 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 3i1hA1 LYS 53 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3i1hA1 SER 54 H 0.01 0.19 -0.01 -0.55 8.46 8.09 3i1hA1 SER 54 HA 0.01 0.04 0.34 -0.75 4.49 4.12 3i1hA1 SER 54 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 3i1hA1 SER 54 HB3 0.01 0.02 -0.00 -0.04 3.93 3.91 3i1hA1 CYS 55 H 0.01 0.16 -0.57 -0.55 8.50 7.55 3i1hA1 CYS 55 HA 0.01 0.05 0.50 -0.75 4.58 4.39 3i1hA1 CYS 55 HB2 0.01 -0.06 0.03 -0.04 2.97 2.91 3i1hA1 CYS 55 HB3 0.02 0.19 0.09 -0.04 2.97 3.22 3i1hA1 LEU 56 H 0.03 0.58 0.07 -0.55 8.37 8.50 3i1hA1 LEU 56 HA 0.05 0.03 0.49 -0.75 4.35 4.17 3i1hA1 LEU 56 HB2 0.03 0.11 0.08 -0.04 1.64 1.83 3i1hA1 LEU 56 HB3 0.04 -0.05 0.03 -0.04 1.64 1.61 3i1hA1 LEU 56 HG 0.06 0.15 0.02 -0.04 1.64 1.83 3i1hA1 LEU 56 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.84 3i1hA1 LEU 56 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.92 3i1hA1 ASP 57 H 0.02 0.33 -0.24 -0.55 8.40 7.96 3i1hA1 ASP 57 HA 0.01 0.05 0.37 -0.75 4.63 4.31 3i1hA1 ASP 57 HB2 0.01 0.14 0.06 -0.04 2.71 2.87 3i1hA1 ASP 57 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.59 3i1hA1 ASN 58 H 0.02 0.27 -0.41 -0.55 8.53 7.86 3i1hA1 ASN 58 HA 0.01 0.08 0.51 -0.75 4.76 4.61 3i1hA1 ASN 58 HB2 0.01 -0.07 0.19 -0.04 2.88 2.97 3i1hA1 ASN 58 HB3 0.01 -0.03 0.07 -0.04 2.79 2.80 3i1hA1 ASN 58 HD21 0.01 -0.09 0.14 -0.04 7.03 7.05 3i1hA1 ASN 58 HD22 0.01 -0.02 0.09 -0.04 7.74 7.77 3i1hA1 VAL 59 H 0.02 0.51 -0.75 -0.55 8.24 7.47 3i1hA1 VAL 59 HA 0.02 0.06 0.75 -0.75 4.13 4.21 3i1hA1 VAL 59 HB 0.04 0.13 0.05 -0.04 2.12 2.30 3i1hA1 VAL 59 HG13 0.04 -0.05 -0.21 -0.04 0.97 0.71 3i1hA1 VAL 59 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 3i1hA1 ASN 60 H 0.02 0.14 0.05 -0.55 8.53 8.19 3i1hA1 ASN 60 HA 0.02 0.25 0.92 -0.75 4.76 5.19 3i1hA1 ASN 60 HB2 0.01 -0.08 0.13 -0.04 2.88 2.91 3i1hA1 ASN 60 HB3 0.01 0.06 -0.03 -0.04 2.79 2.79 3i1hA1 ASN 60 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 3i1hA1 ASN 60 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 3i1hA1 VAL 61 H 0.02 0.33 -0.02 -0.55 8.24 8.02 3i1hA1 VAL 61 HA 0.03 -0.01 0.57 -0.75 4.13 3.97 3i1hA1 VAL 61 HB 0.02 0.05 -0.03 -0.04 2.12 2.13 3i1hA1 VAL 61 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 3i1hA1 VAL 61 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 3i1hA1 VAL 62 H 0.02 0.28 0.02 -0.55 8.24 8.01 3i1hA1 VAL 62 HA 0.02 0.38 0.28 -0.75 4.13 4.06 3i1hA1 VAL 62 HB 0.02 -0.02 0.17 -0.04 2.12 2.24 3i1hA1 VAL 62 HG13 0.02 0.07 -0.13 -0.04 0.97 0.88 3i1hA1 VAL 62 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 3i1hA1 SER 63 H 0.03 0.17 -0.04 -0.55 8.46 8.07 3i1hA1 SER 63 HA 0.03 0.22 0.63 -0.75 4.49 4.61 3i1hA1 SER 63 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 3i1hA1 SER 63 HB3 0.02 0.19 -0.19 -0.04 3.93 3.90 3i1hA1 VAL 64 H 0.04 0.25 0.17 -0.55 8.24 8.15 3i1hA1 VAL 64 HA 0.12 0.15 0.48 -0.75 4.13 4.13 3i1hA1 VAL 64 HB 0.06 0.02 0.12 -0.04 2.12 2.28 3i1hA1 VAL 64 HG13 0.21 0.01 -0.06 -0.04 0.97 1.10 3i1hA1 VAL 64 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 3i1hA1 ASP 65 H 0.04 0.10 -0.11 -0.55 8.40 7.88 3i1hA1 ASP 65 HA 0.02 0.12 0.37 -0.75 4.63 4.39 3i1hA1 ASP 65 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 3i1hA1 ASP 65 HB3 0.01 0.09 -0.04 -0.04 2.70 2.71 3i1hA1 THR 66 H 0.03 0.04 -0.25 -0.55 8.28 7.55 3i1hA1 THR 66 HA 0.01 0.11 0.46 -0.75 4.39 4.22 3i1hA1 THR 66 HB 0.03 -0.12 0.15 -0.04 4.32 4.34 3i1hA1 THR 66 HG23 0.03 0.08 -0.10 -0.04 1.22 1.19 3i1hA1 ALA 67 H 0.05 0.36 -0.21 -0.55 8.40 8.05 3i1hA1 ALA 67 HA 0.08 0.07 0.38 -0.75 4.34 4.11 3i1hA1 ALA 67 HB3 0.18 0.04 0.07 -0.04 1.41 1.65 3i1hA1 ARG 68 H -0.08 0.63 -0.15 -0.55 8.46 8.30 3i1hA1 ARG 68 HA -1.37 0.02 0.42 -0.75 4.34 2.66 3i1hA1 ARG 68 HB2 -0.41 -0.00 0.10 -0.04 1.90 1.54 3i1hA1 ARG 68 HB3 -0.17 0.09 0.15 -0.04 1.80 1.83 3i1hA1 ARG 68 HG2 -0.19 0.01 -0.21 -0.04 1.67 1.24 3i1hA1 ARG 68 HG3 -0.67 -0.04 0.05 -0.04 1.67 0.97 3i1hA1 ARG 68 HD2 0.04 0.00 -0.03 -0.04 3.22 3.20 3i1hA1 ARG 68 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.25 3i1hA1 THR 69 H -0.07 0.48 -0.17 -0.55 8.28 7.97 3i1hA1 THR 69 HA -0.03 0.03 0.46 -0.75 4.39 4.09 3i1hA1 THR 69 HB 0.00 0.07 0.18 -0.04 4.32 4.52 3i1hA1 THR 69 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 3i1hA1 LEU 70 H 0.03 0.67 -0.08 -0.55 8.37 8.44 3i1hA1 LEU 70 HA 0.05 0.02 0.41 -0.75 4.35 4.08 3i1hA1 LEU 70 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 3i1hA1 LEU 70 HB3 0.12 0.07 0.12 -0.04 1.64 1.91 3i1hA1 LEU 70 HG 0.36 -0.02 -0.23 -0.04 1.64 1.71 3i1hA1 LEU 70 HD13 0.10 -0.01 0.03 -0.04 0.93 1.00 3i1hA1 LEU 70 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 3i1hA1 PHE 71 H 0.18 0.54 -0.22 -0.55 8.34 8.28 3i1hA1 PHE 71 HA 0.33 0.03 0.40 -0.75 4.62 4.62 3i1hA1 PHE 71 HB2 0.19 0.05 0.09 -0.04 3.15 3.44 3i1hA1 PHE 71 HB3 -0.21 0.06 0.17 -0.04 3.06 3.04 3i1hA1 PHE 71 HD2 0.19 0.03 -0.11 -0.04 7.28 7.35 3i1hA1 PHE 71 HE2 0.16 0.06 -0.03 -0.04 7.38 7.53 3i1hA1 PHE 71 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 3i1hA1 ASN 72 H 0.07 0.59 -0.09 -0.55 8.53 8.55 3i1hA1 ASN 72 HA -0.22 -0.01 0.37 -0.75 4.76 4.15 3i1hA1 ASN 72 HB2 0.00 0.09 0.15 -0.04 2.88 3.09 3i1hA1 ASN 72 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 3i1hA1 ASN 72 HD21 0.05 -0.09 -0.01 -0.04 7.03 6.94 3i1hA1 ASN 72 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 3i1hA1 GLN 73 H -0.05 0.56 -0.20 -0.55 8.47 8.23 3i1hA1 GLN 73 HA -0.06 0.01 0.41 -0.75 4.36 3.97 3i1hA1 GLN 73 HB2 -0.04 0.07 0.14 -0.04 2.15 2.29 3i1hA1 GLN 73 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.89 3i1hA1 GLN 73 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.31 3i1hA1 GLN 73 HG3 -0.01 0.21 0.08 -0.04 2.39 2.62 3i1hA1 GLN 73 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3i1hA1 GLN 73 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3i1hA1 VAL 74 H -0.15 0.61 -0.09 -0.55 8.24 8.06 3i1hA1 VAL 74 HA -0.24 0.00 0.41 -0.75 4.13 3.55 3i1hA1 VAL 74 HB -0.51 0.11 0.19 -0.04 2.12 1.87 3i1hA1 VAL 74 HG13 -0.92 -0.02 -0.12 -0.04 0.97 -0.13 3i1hA1 VAL 74 HG23 -0.17 0.02 0.05 -0.04 0.95 0.82 3i1hA1 MET 75 H -0.55 0.77 -0.06 -0.55 8.47 8.09 3i1hA1 MET 75 HA -0.41 -0.01 0.37 -0.75 4.52 3.72 3i1hA1 MET 75 HB2 -1.03 0.08 0.07 -0.04 2.15 1.24 3i1hA1 MET 75 HB3 -1.92 -0.06 -0.05 -0.04 2.03 -0.05 3i1hA1 MET 75 HG2 -1.64 0.21 0.02 -0.04 2.63 1.18 3i1hA1 MET 75 HG3 -2.11 -0.08 -0.06 -0.04 2.56 0.27 3i1hA1 MET 75 HE3 -0.47 0.01 -0.10 -0.04 2.10 1.50 3i1hA1 GLU 76 H -0.19 0.57 -0.24 -0.55 8.60 8.19 3i1hA1 GLU 76 HA 0.10 -0.00 0.40 -0.75 4.29 4.04 3i1hA1 GLU 76 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 3i1hA1 GLU 76 HB3 -0.04 0.13 0.21 -0.04 1.99 2.25 3i1hA1 GLU 76 HG2 -0.00 0.01 -0.36 -0.04 2.34 1.95 3i1hA1 GLU 76 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.29 3i1hA1 LYS 77 H -0.11 0.57 -0.07 -0.55 8.42 8.25 3i1hA1 LYS 77 HA -0.06 -0.01 0.43 -0.75 4.32 3.93 3i1hA1 LYS 77 HB2 -0.08 -0.02 0.12 -0.04 1.87 1.84 3i1hA1 LYS 77 HB3 -0.14 0.13 0.16 -0.04 1.79 1.90 3i1hA1 LYS 77 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.28 3i1hA1 LYS 77 HG3 -0.11 0.01 -0.23 -0.04 1.46 1.09 3i1hA1 LYS 77 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 3i1hA1 LYS 77 HD3 -0.06 -0.02 0.10 -0.04 1.68 1.66 3i1hA1 LYS 77 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 3i1hA1 LYS 77 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 3i1hA1 GLU 78 H -0.19 0.50 -0.19 -0.55 8.60 8.18 3i1hA1 GLU 78 HA -0.25 0.02 0.45 -0.75 4.29 3.75 3i1hA1 GLU 78 HB2 -0.34 -0.01 0.07 -0.04 2.09 1.77 3i1hA1 GLU 78 HB3 -0.36 0.07 0.14 -0.04 1.99 1.81 3i1hA1 GLU 78 HG2 -1.43 0.02 -0.31 -0.04 2.34 0.57 3i1hA1 GLU 78 HG3 -0.52 -0.05 0.02 -0.04 2.34 1.75 3i1hA1 PHE 79 H 0.07 0.55 -0.13 -0.55 8.34 8.28 3i1hA1 PHE 79 HA -0.05 0.16 0.85 -0.75 4.62 4.82 3i1hA1 PHE 79 HB2 0.12 0.14 0.08 -0.04 3.15 3.44 3i1hA1 PHE 79 HB3 0.01 -0.05 0.11 -0.04 3.06 3.09 3i1hA1 PHE 79 HD2 -0.05 0.22 0.03 -0.04 7.28 7.44 3i1hA1 PHE 79 HE2 -0.12 -0.10 -0.03 -0.04 7.38 7.09 3i1hA1 PHE 79 HZ -0.02 -0.04 -0.29 -0.04 7.32 6.92 3i1hA1 GLU 80 H 0.01 0.38 -0.27 -0.55 8.60 8.16 3i1hA1 GLU 80 HA 0.05 0.03 0.40 -0.75 4.29 4.01 3i1hA1 GLU 80 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 3i1hA1 GLU 80 HB3 0.00 0.14 0.12 -0.04 1.99 2.21 3i1hA1 GLU 80 HG2 -0.04 0.42 0.11 -0.04 2.34 2.79 3i1hA1 GLU 80 HG3 -0.03 -0.06 -0.18 -0.04 2.34 2.03 3i1hA1 ASP 81 H -0.03 0.19 -0.40 -0.55 8.40 7.62 3i1hA1 ASP 81 HA -0.01 0.14 0.61 -0.75 4.63 4.61 3i1hA1 ASP 81 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.77 3i1hA1 ASP 81 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 3i1hA1 GLY 82 H 0.04 0.50 -0.42 -0.55 8.43 8.00 3i1hA1 GLY 82 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 3i1hA1 GLY 82 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 3i1hA1 ILE 83 H -0.01 0.03 -0.51 -0.55 8.25 7.21 3i1hA1 ILE 83 HA -0.04 0.13 0.68 -0.75 4.18 4.19 3i1hA1 ILE 83 HB -0.07 -0.00 0.03 -0.04 1.89 1.81 3i1hA1 ILE 83 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 3i1hA1 ILE 83 HG13 -0.02 0.14 -0.11 -0.04 1.21 1.18 3i1hA1 ILE 83 HG23 -0.07 -0.03 -0.19 -0.04 0.93 0.60 3i1hA1 ILE 83 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 3i1hA1 ILE 84 H -0.22 0.26 0.19 -0.55 8.25 7.93 3i1hA1 ILE 84 HA -0.17 0.15 0.86 -0.75 4.18 4.27 3i1hA1 ILE 84 HB -1.04 -0.02 0.09 -0.04 1.89 0.88 3i1hA1 ILE 84 HG12 -0.14 0.07 -0.16 -0.04 1.49 1.22 3i1hA1 ILE 84 HG13 -0.13 0.05 -0.56 -0.04 1.21 0.53 3i1hA1 ILE 84 HG23 -1.09 -0.03 -0.13 -0.04 0.93 -0.36 3i1hA1 ILE 84 HD13 -0.14 -0.01 0.05 -0.04 0.88 0.73 3i1hA1 ASN 85 H -0.40 0.25 0.17 -0.55 8.53 8.00 3i1hA1 ASN 85 HA -0.88 0.23 0.56 -0.75 4.76 3.92 3i1hA1 ASN 85 HB2 0.06 -0.03 0.15 -0.04 2.88 3.03 3i1hA1 ASN 85 HB3 -0.08 0.20 -0.05 -0.04 2.79 2.81 3i1hA1 ASN 85 HD21 -0.04 0.07 -0.09 -0.04 7.03 6.92 3i1hA1 ASN 85 HD22 -0.05 0.10 -0.16 -0.04 7.74 7.58 3i1hA1 TRP 86 H 0.23 0.28 0.12 -0.55 7.97 8.06 3i1hA1 TRP 86 HA 0.16 0.05 0.40 -0.75 4.62 4.48 3i1hA1 TRP 86 HB2 0.45 0.04 0.10 -0.04 3.23 3.78 3i1hA1 TRP 86 HB3 0.71 0.06 -0.03 -0.04 3.23 3.93 3i1hA1 TRP 86 HD1 0.31 0.05 -0.00 -0.04 7.22 7.54 3i1hA1 TRP 86 HE1 0.08 0.22 -0.09 -0.04 10.20 10.37 3i1hA1 TRP 86 HE3 0.14 -0.05 -0.00 -0.04 7.59 7.64 3i1hA1 TRP 86 HZ2 -0.13 0.22 -0.15 -0.04 7.44 7.34 3i1hA1 TRP 86 HZ3 -1.23 -0.02 -0.09 -0.04 7.13 5.75 3i1hA1 TRP 86 HH2 -0.87 -0.12 -0.29 -0.04 7.19 5.87 3i1hA1 GLY 87 H 0.34 0.11 -0.18 -0.55 8.43 8.16 3i1hA1 GLY 87 HA2 0.30 0.13 0.38 -0.51 4.01 4.30 3i1hA1 GLY 87 HA3 0.21 0.10 0.25 -0.51 4.01 4.06 3i1hA1 ARG 88 H 0.05 0.08 -0.28 -0.55 8.46 7.77 3i1hA1 ARG 88 HA 0.00 0.09 0.38 -0.75 4.34 4.07 3i1hA1 ARG 88 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 3i1hA1 ARG 88 HB3 -0.11 0.07 -0.05 -0.04 1.80 1.67 3i1hA1 ARG 88 HG2 -0.18 0.03 -0.02 -0.04 1.67 1.45 3i1hA1 ARG 88 HG3 -0.09 -0.09 -0.03 -0.04 1.67 1.41 3i1hA1 ARG 88 HD2 -0.19 0.03 -0.09 -0.04 3.22 2.93 3i1hA1 ARG 88 HD3 -0.65 0.08 -0.05 -0.04 3.22 2.57 3i1hA1 ILE 89 H 0.15 0.37 -0.14 -0.55 8.25 8.08 3i1hA1 ILE 89 HA 0.27 0.06 0.43 -0.75 4.18 4.18 3i1hA1 ILE 89 HB 0.37 0.05 0.10 -0.04 1.89 2.37 3i1hA1 ILE 89 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 3i1hA1 ILE 89 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.09 3i1hA1 ILE 89 HG23 0.54 -0.02 -0.14 -0.04 0.93 1.28 3i1hA1 ILE 89 HD13 -0.43 -0.02 -0.16 -0.04 0.88 0.23 3i1hA1 VAL 90 H 0.24 0.51 -0.30 -0.55 8.24 8.14 3i1hA1 VAL 90 HA 0.23 -0.01 0.43 -0.75 4.13 4.02 3i1hA1 VAL 90 HB 0.08 0.25 0.16 -0.04 2.12 2.57 3i1hA1 VAL 90 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 3i1hA1 VAL 90 HG23 -0.07 0.03 -0.00 -0.04 0.95 0.86 3i1hA1 THR 91 H 0.12 0.36 -0.23 -0.55 8.28 7.98 3i1hA1 THR 91 HA 0.08 0.02 0.39 -0.75 4.39 4.13 3i1hA1 THR 91 HB 0.01 -0.04 0.07 -0.04 4.32 4.33 3i1hA1 THR 91 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 3i1hA1 ILE 92 H 0.17 0.34 -0.53 -0.55 8.25 7.67 3i1hA1 ILE 92 HA 0.12 0.06 0.42 -0.75 4.18 4.02 3i1hA1 ILE 92 HB -0.03 0.18 0.12 -0.04 1.89 2.12 3i1hA1 ILE 92 HG12 0.24 -0.01 -0.01 -0.04 1.49 1.67 3i1hA1 ILE 92 HG13 0.27 0.22 0.13 -0.04 1.21 1.79 3i1hA1 ILE 92 HG23 0.10 -0.03 -0.09 -0.04 0.93 0.87 3i1hA1 ILE 92 HD13 0.21 -0.02 -0.03 -0.04 0.88 1.00 3i1hA1 PHE 93 H 0.19 0.34 -0.13 -0.55 8.34 8.19 3i1hA1 PHE 93 HA 0.03 0.01 0.44 -0.75 4.62 4.35 3i1hA1 PHE 93 HB2 -0.27 0.16 0.15 -0.04 3.15 3.15 3i1hA1 PHE 93 HB3 -0.68 0.01 -0.02 -0.04 3.06 2.34 3i1hA1 PHE 93 HD2 -0.03 0.11 0.02 -0.04 7.28 7.34 3i1hA1 PHE 93 HE2 0.11 -0.04 -0.17 -0.04 7.38 7.24 3i1hA1 PHE 93 HZ -0.17 -0.06 -0.06 -0.04 7.32 6.99 3i1hA1 ALA 94 H 0.11 0.41 -0.14 -0.55 8.40 8.22 3i1hA1 ALA 94 HA 0.15 0.07 0.35 -0.75 4.34 4.16 3i1hA1 ALA 94 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 3i1hA1 PHE 95 H 0.27 0.64 -0.20 -0.55 8.34 8.50 3i1hA1 PHE 95 HA 0.08 0.01 0.34 -0.75 4.62 4.30 3i1hA1 PHE 95 HB2 0.04 0.11 0.12 -0.04 3.15 3.38 3i1hA1 PHE 95 HB3 0.14 0.07 0.06 -0.04 3.06 3.29 3i1hA1 PHE 95 HD2 0.14 0.00 -0.05 -0.04 7.28 7.33 3i1hA1 PHE 95 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 3i1hA1 PHE 95 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 3i1hA1 GLU 96 H 0.24 0.48 -0.24 -0.55 8.60 8.53 3i1hA1 GLU 96 HA 0.05 -0.03 0.49 -0.75 4.29 4.04 3i1hA1 GLU 96 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 3i1hA1 GLU 96 HB3 0.12 0.14 0.18 -0.04 1.99 2.38 3i1hA1 GLU 96 HG2 0.11 0.09 -0.51 -0.04 2.34 1.99 3i1hA1 GLU 96 HG3 -0.07 -0.12 -0.07 -0.04 2.34 2.04 3i1hA1 GLY 97 H 0.26 0.55 -0.24 -0.55 8.43 8.45 3i1hA1 GLY 97 HA2 0.04 0.01 0.46 -0.51 4.01 4.02 3i1hA1 GLY 97 HA3 0.25 0.11 0.31 -0.51 4.01 4.17 3i1hA1 ILE 98 H -0.01 0.39 -0.15 -0.55 8.25 7.93 3i1hA1 ILE 98 HA -0.03 0.05 0.43 -0.75 4.18 3.87 3i1hA1 ILE 98 HB -0.30 0.11 0.15 -0.04 1.89 1.81 3i1hA1 ILE 98 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.45 3i1hA1 ILE 98 HG13 0.04 0.15 0.02 -0.04 1.21 1.38 3i1hA1 ILE 98 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.68 3i1hA1 ILE 98 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.86 3i1hA1 LEU 99 H -0.24 0.53 -0.15 -0.55 8.37 7.96 3i1hA1 LEU 99 HA -0.13 0.03 0.42 -0.75 4.35 3.91 3i1hA1 LEU 99 HB2 -0.08 0.11 0.19 -0.04 1.64 1.82 3i1hA1 LEU 99 HB3 0.01 -0.11 -0.04 -0.04 1.64 1.45 3i1hA1 LEU 99 HG -0.64 0.13 0.02 -0.04 1.64 1.11 3i1hA1 LEU 99 HD13 0.23 -0.04 -0.01 -0.04 0.93 1.07 3i1hA1 LEU 99 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.75 3i1hA1 ILE 100 H -0.05 0.63 -0.11 -0.55 8.25 8.16 3i1hA1 ILE 100 HA -0.02 -0.07 0.40 -0.75 4.18 3.73 3i1hA1 ILE 100 HB -0.09 0.06 0.14 -0.04 1.89 1.96 3i1hA1 ILE 100 HG12 -0.32 0.08 -0.00 -0.04 1.49 1.22 3i1hA1 ILE 100 HG13 -0.30 -0.01 -0.02 -0.04 1.21 0.84 3i1hA1 ILE 100 HG23 -0.12 0.09 -0.00 -0.04 0.93 0.86 3i1hA1 ILE 100 HD13 -0.07 -0.05 0.01 -0.04 0.88 0.73 3i1hA1 LYS 101 H -0.05 0.49 -0.28 -0.55 8.42 8.02 3i1hA1 LYS 101 HA -0.05 0.04 0.37 -0.75 4.32 3.91 3i1hA1 LYS 101 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 3i1hA1 LYS 101 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.67 3i1hA1 LYS 101 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.38 3i1hA1 LYS 101 HG3 -0.03 0.12 0.06 -0.04 1.46 1.57 3i1hA1 LYS 101 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 3i1hA1 LYS 101 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3i1hA1 LYS 101 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 3i1hA1 LYS 101 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 3i1hA1 LYS 102 H -0.04 0.51 -0.10 -0.55 8.42 8.24 3i1hA1 LYS 102 HA -0.00 0.05 0.48 -0.75 4.32 4.09 3i1hA1 LYS 102 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 3i1hA1 LYS 102 HB3 -0.00 -0.11 0.09 -0.04 1.79 1.73 3i1hA1 LYS 102 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3i1hA1 LYS 102 HG3 -0.03 0.11 0.07 -0.04 1.46 1.57 3i1hA1 LYS 102 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 3i1hA1 LYS 102 HD3 -0.05 -0.07 -0.07 -0.04 1.68 1.45 3i1hA1 LYS 102 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 3i1hA1 LYS 102 HE3 0.00 -0.19 0.04 -0.04 2.99 2.80 3i1hA1 LEU 103 H 0.00 0.62 -0.18 -0.55 8.37 8.26 3i1hA1 LEU 103 HA 0.04 0.18 0.41 -0.75 4.35 4.23 3i1hA1 LEU 103 HB2 0.06 0.06 0.06 -0.04 1.64 1.78 3i1hA1 LEU 103 HB3 0.08 0.10 0.09 -0.04 1.64 1.88 3i1hA1 LEU 103 HG 0.12 0.01 -0.20 -0.04 1.64 1.53 3i1hA1 LEU 103 HD13 0.06 0.00 -0.29 -0.04 0.93 0.67 3i1hA1 LEU 103 HD23 0.16 -0.04 -0.14 -0.04 0.89 0.83 3i1hA1 LEU 104 H 0.01 0.67 -0.10 -0.55 8.37 8.40 3i1hA1 LEU 104 HA 0.08 -0.07 0.34 -0.75 4.35 3.95 3i1hA1 LEU 104 HB2 -0.07 -0.03 0.10 -0.04 1.64 1.60 3i1hA1 LEU 104 HB3 -0.03 0.16 0.14 -0.04 1.64 1.87 3i1hA1 LEU 104 HG -0.00 0.02 -0.22 -0.04 1.64 1.40 3i1hA1 LEU 104 HD13 0.02 -0.03 0.04 -0.04 0.93 0.93 3i1hA1 LEU 104 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 3i1hA1 ARG 105 H 0.01 0.29 -0.37 -0.55 8.46 7.83 3i1hA1 ARG 105 HA 0.01 0.10 0.68 -0.75 4.34 4.38 3i1hA1 ARG 105 HB2 0.00 -0.02 0.06 -0.04 1.90 1.89 3i1hA1 ARG 105 HB3 0.01 0.07 0.14 -0.04 1.80 1.97 3i1hA1 ARG 105 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.57 3i1hA1 ARG 105 HG3 0.01 0.00 -0.21 -0.04 1.67 1.43 3i1hA1 ARG 105 HD2 0.01 0.04 0.13 -0.04 3.22 3.35 3i1hA1 ARG 105 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 3i1hA1 GLN 106 H 0.02 0.56 0.07 -0.55 8.47 8.58 3i1hA1 GLN 106 HA 0.02 0.16 0.77 -0.75 4.36 4.55 3i1hA1 GLN 106 HB2 0.02 0.23 -0.08 -0.04 2.15 2.27 3i1hA1 GLN 106 HB3 0.02 -0.18 -0.09 -0.04 2.02 1.72 3i1hA1 GLN 106 HG2 0.01 -0.01 -0.09 -0.04 2.40 2.27 3i1hA1 GLN 106 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 3i1hA1 GLN 106 HE21 0.01 0.19 0.05 -0.04 6.97 7.18 3i1hA1 GLN 106 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3i1hA1 GLN 107 H 0.04 0.65 -0.01 -0.55 8.47 8.61 3i1hA1 GLN 107 HA 0.03 -0.05 0.33 -0.75 4.36 3.91 3i1hA1 GLN 107 HB2 0.06 -0.02 -0.00 -0.04 2.15 2.14 3i1hA1 GLN 107 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 3i1hA1 GLN 107 HG2 0.01 -0.08 -0.66 -0.04 2.40 1.64 3i1hA1 GLN 107 HG3 0.02 -0.08 -0.12 -0.04 2.39 2.18 3i1hA1 GLN 107 HE21 -0.05 -0.03 -0.12 -0.04 6.97 6.73 3i1hA1 GLN 107 HE22 0.05 0.18 -0.15 -0.04 7.69 7.73 3i1hA1 ILE 108 H 0.02 0.39 0.40 -0.55 8.25 8.50 3i1hA1 ILE 108 HA 0.01 0.12 0.44 -0.75 4.18 4.00 3i1hA1 ILE 108 HB 0.01 -0.07 0.23 -0.04 1.89 2.02 3i1hA1 ILE 108 HG12 0.01 0.03 0.10 -0.04 1.49 1.58 3i1hA1 ILE 108 HG13 0.01 0.13 0.19 -0.04 1.21 1.50 3i1hA1 ILE 108 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 3i1hA1 ILE 108 HD13 0.01 -0.03 0.05 -0.04 0.88 0.87 3i1hA1 ALA 109 H 0.01 0.05 -0.08 -0.55 8.40 7.83 3i1hA1 ALA 109 HA -0.00 0.25 0.79 -0.75 4.34 4.63 3i1hA1 ALA 109 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 3i1hA1 PRO 110 HA 0.01 0.01 0.24 -0.51 4.44 4.18 3i1hA1 PRO 110 HB2 0.01 -0.06 0.19 -0.04 2.28 2.37 3i1hA1 PRO 110 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 3i1hA1 PRO 110 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 3i1hA1 PRO 110 HG3 0.02 0.31 -0.02 -0.04 2.03 2.29 3i1hA1 PRO 110 HD2 0.00 -0.00 0.13 -0.04 3.68 3.77 3i1hA1 PRO 110 HD3 0.01 0.66 -0.41 -0.04 3.65 3.86 3i1hA1 ASP 111 H -0.06 0.25 0.31 -0.55 8.40 8.35 3i1hA1 ASP 111 HA -0.07 0.17 0.75 -0.75 4.63 4.73 3i1hA1 ASP 111 HB2 -0.05 0.11 0.06 -0.04 2.71 2.79 3i1hA1 ASP 111 HB3 -0.09 -0.05 0.23 -0.04 2.70 2.75 3i1hA1 VAL 112 H -0.08 0.36 0.07 -0.55 8.24 8.04 3i1hA1 VAL 112 HA -0.32 0.07 0.28 -0.75 4.13 3.41 3i1hA1 VAL 112 HB -0.02 -0.00 0.09 -0.04 2.12 2.15 3i1hA1 VAL 112 HG13 0.15 0.01 0.14 -0.04 0.97 1.22 3i1hA1 VAL 112 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 3i1hA1 ASP 113 H -0.28 0.40 -1.02 -0.55 8.40 6.96 3i1hA1 ASP 113 HA -0.15 0.15 0.75 -0.75 4.63 4.62 3i1hA1 ASP 113 HB2 -0.07 0.07 -0.20 -0.04 2.71 2.46 3i1hA1 ASP 113 HB3 -0.09 0.01 0.03 -0.04 2.70 2.61 3i1hA1 THR 114 H -0.69 0.27 0.17 -0.55 8.28 7.49 3i1hA1 THR 114 HA -0.10 0.19 0.91 -0.75 4.39 4.64 3i1hA1 THR 114 HB -0.05 -0.09 0.15 -0.04 4.32 4.29 3i1hA1 THR 114 HG23 -0.11 0.04 0.06 -0.04 1.22 1.17 3i1hA1 TYR 115 H -0.47 0.12 0.05 -0.55 8.29 7.44 3i1hA1 TYR 115 HA -0.07 0.11 0.46 -0.75 4.56 4.31 3i1hA1 TYR 115 HB2 -0.05 0.07 -0.04 -0.04 3.06 3.00 3i1hA1 TYR 115 HB3 -0.07 0.10 0.05 -0.04 2.98 3.02 3i1hA1 TYR 115 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 3i1hA1 TYR 115 HE2 -0.02 0.06 -0.06 -0.04 6.85 6.79 3i1hA1 LYS 116 H 0.01 0.10 -0.47 -0.55 8.42 7.51 3i1hA1 LYS 116 HA 0.06 0.17 0.53 -0.75 4.32 4.33 3i1hA1 LYS 116 HB2 0.06 0.06 -0.07 -0.04 1.87 1.88 3i1hA1 LYS 116 HB3 0.21 0.03 -0.01 -0.04 1.79 1.98 3i1hA1 LYS 116 HG2 0.04 -0.06 -0.06 -0.04 1.46 1.34 3i1hA1 LYS 116 HG3 0.08 0.06 -0.03 -0.04 1.46 1.53 3i1hA1 LYS 116 HD2 0.11 0.01 -0.04 -0.04 1.69 1.74 3i1hA1 LYS 116 HD3 0.05 -0.03 -0.24 -0.04 1.68 1.42 3i1hA1 LYS 116 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 3i1hA1 LYS 116 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 3i1hA1 GLU 117 H 0.01 0.16 -0.38 -0.55 8.60 7.85 3i1hA1 GLU 117 HA 0.10 0.09 0.45 -0.75 4.29 4.18 3i1hA1 GLU 117 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 3i1hA1 GLU 117 HB3 0.08 0.07 0.02 -0.04 1.99 2.12 3i1hA1 GLU 117 HG2 -0.01 0.02 0.04 -0.04 2.34 2.36 3i1hA1 GLU 117 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 3i1hA1 ILE 118 H -0.11 0.26 -0.28 -0.55 8.25 7.57 3i1hA1 ILE 118 HA -1.78 0.05 0.44 -0.75 4.18 2.14 3i1hA1 ILE 118 HB -0.16 0.11 0.13 -0.04 1.89 1.93 3i1hA1 ILE 118 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.42 3i1hA1 ILE 118 HG13 0.01 0.10 0.04 -0.04 1.21 1.31 3i1hA1 ILE 118 HG23 -0.35 0.02 -0.14 -0.04 0.93 0.42 3i1hA1 ILE 118 HD13 0.10 0.01 -0.08 -0.04 0.88 0.86 3i1hA1 SER 119 H -0.19 0.38 -0.26 -0.55 8.46 7.84 3i1hA1 SER 119 HA -0.29 0.03 0.28 -0.75 4.49 3.76 3i1hA1 SER 119 HB2 -0.31 0.10 0.06 -0.04 3.95 3.75 3i1hA1 SER 119 HB3 -0.59 0.01 -0.00 -0.04 3.93 3.30 3i1hA1 TYR 120 H 0.12 0.26 -0.64 -0.55 8.29 7.47 3i1hA1 TYR 120 HA 0.38 -0.00 0.45 -0.75 4.56 4.64 3i1hA1 TYR 120 HB2 0.25 0.10 0.12 -0.04 3.06 3.48 3i1hA1 TYR 120 HB3 0.12 0.20 0.18 -0.04 2.98 3.43 3i1hA1 TYR 120 HD2 0.19 0.03 -0.11 -0.04 7.15 7.23 3i1hA1 TYR 120 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 3i1hA1 PHE 121 H -0.17 0.52 -0.04 -0.55 8.34 8.09 3i1hA1 PHE 121 HA 0.10 0.04 0.44 -0.75 4.62 4.44 3i1hA1 PHE 121 HB2 0.13 -0.02 0.11 -0.04 3.15 3.33 3i1hA1 PHE 121 HB3 0.20 -0.01 0.09 -0.04 3.06 3.29 3i1hA1 PHE 121 HD2 -0.36 -0.01 -0.18 -0.04 7.28 6.68 3i1hA1 PHE 121 HE2 -0.32 -0.02 -0.08 -0.04 7.38 6.91 3i1hA1 PHE 121 HZ -0.06 -0.03 -0.19 -0.04 7.32 7.01 3i1hA1 VAL 122 H -0.38 0.47 -0.36 -0.55 8.24 7.42 3i1hA1 VAL 122 HA -0.12 0.05 0.45 -0.75 4.13 3.76 3i1hA1 VAL 122 HB -0.30 0.06 0.11 -0.04 2.12 1.94 3i1hA1 VAL 122 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.52 3i1hA1 VAL 122 HG23 -0.64 0.04 -0.03 -0.04 0.95 0.29 3i1hA1 ALA 123 H -0.19 0.60 -0.11 -0.55 8.40 8.16 3i1hA1 ALA 123 HA -0.18 -0.05 0.32 -0.75 4.34 3.68 3i1hA1 ALA 123 HB3 -0.74 0.03 0.08 -0.04 1.41 0.73 3i1hA1 GLU 124 H -0.09 0.72 -0.09 -0.55 8.60 8.58 3i1hA1 GLU 124 HA 0.24 -0.06 0.39 -0.75 4.29 4.10 3i1hA1 GLU 124 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 3i1hA1 GLU 124 HB3 0.16 0.08 0.15 -0.04 1.99 2.33 3i1hA1 GLU 124 HG2 0.21 0.06 -0.25 -0.04 2.34 2.32 3i1hA1 GLU 124 HG3 0.14 -0.07 -0.07 -0.04 2.34 2.30 3i1hA1 PHE 125 H 0.33 0.54 -0.27 -0.55 8.34 8.38 3i1hA1 PHE 125 HA 0.09 0.03 0.36 -0.75 4.62 4.34 3i1hA1 PHE 125 HB2 0.39 0.03 0.09 -0.04 3.15 3.63 3i1hA1 PHE 125 HB3 0.35 0.07 0.15 -0.04 3.06 3.59 3i1hA1 PHE 125 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.10 3i1hA1 PHE 125 HE2 -0.35 0.01 -0.14 -0.04 7.38 6.86 3i1hA1 PHE 125 HZ -0.18 0.10 -0.13 -0.04 7.32 7.06 3i1hA1 ILE 126 H 0.21 0.59 -0.04 -0.55 8.25 8.46 3i1hA1 ILE 126 HA -0.09 0.02 0.34 -0.75 4.18 3.70 3i1hA1 ILE 126 HB 0.08 0.06 0.13 -0.04 1.89 2.12 3i1hA1 ILE 126 HG12 0.16 -0.03 0.01 -0.04 1.49 1.59 3i1hA1 ILE 126 HG13 0.17 0.26 0.07 -0.04 1.21 1.68 3i1hA1 ILE 126 HG23 0.28 -0.03 -0.18 -0.04 0.93 0.95 3i1hA1 ILE 126 HD13 -0.10 -0.03 -0.08 -0.04 0.88 0.63 3i1hA1 MET 127 H 0.01 0.82 -0.07 -0.55 8.47 8.69 3i1hA1 MET 127 HA 0.07 -0.07 0.42 -0.75 4.52 4.18 3i1hA1 MET 127 HB2 0.06 0.07 0.10 -0.04 2.15 2.34 3i1hA1 MET 127 HB3 0.12 0.09 0.15 -0.04 2.03 2.35 3i1hA1 MET 127 HG2 0.26 -0.03 -0.01 -0.04 2.63 2.80 3i1hA1 MET 127 HG3 0.11 0.03 -0.11 -0.04 2.56 2.54 3i1hA1 MET 127 HE3 0.11 0.01 0.04 -0.04 2.10 2.22 3i1hA1 ASN 128 H -0.03 0.60 -0.02 -0.55 8.53 8.53 3i1hA1 ASN 128 HA -0.03 0.01 0.44 -0.75 4.76 4.42 3i1hA1 ASN 128 HB2 -0.08 0.15 0.13 -0.04 2.88 3.03 3i1hA1 ASN 128 HB3 -0.05 -0.02 0.09 -0.04 2.79 2.76 3i1hA1 ASN 128 HD21 0.06 -0.08 0.02 -0.04 7.03 7.00 3i1hA1 ASN 128 HD22 0.05 0.03 0.00 -0.04 7.74 7.78 3i1hA1 ASN 129 H -0.36 0.42 -0.26 -0.55 8.53 7.77 3i1hA1 ASN 129 HA -0.25 0.22 1.04 -0.75 4.76 5.02 3i1hA1 ASN 129 HB2 -1.29 0.11 0.02 -0.04 2.88 1.68 3i1hA1 ASN 129 HB3 -0.61 -0.02 0.05 -0.04 2.79 2.16 3i1hA1 ASN 129 HD21 -0.32 -0.07 -0.04 -0.04 7.03 6.56 3i1hA1 ASN 129 HD22 -1.30 0.36 0.15 -0.04 7.74 6.91 3i1hA1 THR 130 H -0.21 0.49 0.13 -0.55 8.28 8.14 3i1hA1 THR 130 HA -0.14 0.19 0.90 -0.75 4.39 4.59 3i1hA1 THR 130 HB -0.23 -0.10 0.09 -0.04 4.32 4.04 3i1hA1 THR 130 HG23 -0.54 0.03 -0.23 -0.04 1.22 0.44 3i1hA1 GLY 131 H -0.05 0.38 0.16 -0.55 8.43 8.37 3i1hA1 GLY 131 HA2 0.07 -0.05 0.39 -0.51 4.01 3.91 3i1hA1 GLY 131 HA3 0.04 0.22 0.43 -0.51 4.01 4.19 3i1hA1 GLU 132 H 0.01 0.20 -0.22 -0.55 8.60 8.04 3i1hA1 GLU 132 HA -0.01 0.07 0.50 -0.75 4.29 4.09 3i1hA1 GLU 132 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 3i1hA1 GLU 132 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 3i1hA1 GLU 132 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.30 3i1hA1 GLU 132 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.27 3i1hA1 TRP 133 H 0.15 0.14 -0.22 -0.55 7.97 7.49 3i1hA1 TRP 133 HA -0.13 0.08 0.37 -0.75 4.62 4.19 3i1hA1 TRP 133 HB2 -0.14 0.05 0.08 -0.04 3.23 3.17 3i1hA1 TRP 133 HB3 -0.22 0.08 0.08 -0.04 3.23 3.12 3i1hA1 TRP 133 HD1 -0.11 0.02 0.03 -0.04 7.22 7.12 3i1hA1 TRP 133 HE1 -0.12 0.02 0.06 -0.04 10.20 10.12 3i1hA1 TRP 133 HE3 -0.62 0.05 -0.48 -0.04 7.59 6.50 3i1hA1 TRP 133 HZ2 -0.24 0.02 0.05 -0.04 7.44 7.23 3i1hA1 TRP 133 HZ3 -2.63 -0.04 -0.19 -0.04 7.13 4.23 3i1hA1 TRP 133 HH2 -1.47 -0.09 -0.04 -0.04 7.19 5.56 3i1hA1 ILE 134 H 0.12 0.66 -0.19 -0.55 8.25 8.29 3i1hA1 ILE 134 HA -0.35 0.03 0.28 -0.75 4.18 3.39 3i1hA1 ILE 134 HB 0.00 0.14 0.11 -0.04 1.89 2.09 3i1hA1 ILE 134 HG12 -0.48 -0.06 -0.09 -0.04 1.49 0.83 3i1hA1 ILE 134 HG13 -0.01 0.14 -0.06 -0.04 1.21 1.24 3i1hA1 ILE 134 HG23 -0.13 -0.03 -0.19 -0.04 0.93 0.54 3i1hA1 ILE 134 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.74 3i1hA1 ARG 135 H -0.07 0.53 -0.15 -0.55 8.46 8.21 3i1hA1 ARG 135 HA -0.05 -0.10 0.37 -0.75 4.34 3.80 3i1hA1 ARG 135 HB2 -0.01 0.04 0.17 -0.04 1.90 2.05 3i1hA1 ARG 135 HB3 -0.06 0.14 0.19 -0.04 1.80 2.04 3i1hA1 ARG 135 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 3i1hA1 ARG 135 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 3i1hA1 ARG 135 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3i1hA1 ARG 135 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3i1hA1 GLN 136 H -0.21 0.59 -0.08 -0.55 8.47 8.23 3i1hA1 GLN 136 HA -0.16 0.01 0.40 -0.75 4.36 3.85 3i1hA1 GLN 136 HB2 -0.38 0.07 0.09 -0.04 2.15 1.89 3i1hA1 GLN 136 HB3 -0.22 -0.03 0.10 -0.04 2.02 1.82 3i1hA1 GLN 136 HG2 -0.10 -0.06 0.04 -0.04 2.40 2.24 3i1hA1 GLN 136 HG3 -0.12 0.25 0.13 -0.04 2.39 2.60 3i1hA1 GLN 136 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.87 3i1hA1 GLN 136 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.58 3i1hA1 ASN 137 H -0.55 0.35 -0.58 -0.55 8.53 7.21 3i1hA1 ASN 137 HA -0.35 0.20 0.97 -0.75 4.76 4.83 3i1hA1 ASN 137 HB2 -1.80 0.09 0.09 -0.04 2.88 1.22 3i1hA1 ASN 137 HB3 -0.70 -0.09 0.19 -0.04 2.79 2.15 3i1hA1 ASN 137 HD21 -1.32 -0.05 -0.05 -0.04 7.03 5.58 3i1hA1 ASN 137 HD22 -2.25 0.41 0.02 -0.04 7.74 5.88 3i1hA1 GLY 138 H -0.13 0.42 -0.26 -0.55 8.43 7.91 3i1hA1 GLY 138 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.69 3i1hA1 GLY 138 HA3 0.04 0.25 0.37 -0.51 4.01 4.16 3i1hA1 GLY 139 H -0.01 0.65 -0.00 -0.55 8.43 8.53 3i1hA1 GLY 139 HA2 -0.01 0.03 0.13 -0.51 4.01 3.65 3i1hA1 GLY 139 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 3i1hA1 TRP 140 H 0.24 0.14 0.15 -0.55 7.97 7.95 3i1hA1 TRP 140 HA 0.10 0.06 0.56 -0.75 4.62 4.58 3i1hA1 TRP 140 HB2 0.02 -0.01 0.15 -0.04 3.23 3.36 3i1hA1 TRP 140 HB3 0.18 0.01 0.04 -0.04 3.23 3.41 3i1hA1 TRP 140 HD1 -0.07 0.00 0.04 -0.04 7.22 7.15 3i1hA1 TRP 140 HE1 0.22 0.03 -0.05 -0.04 10.20 10.36 3i1hA1 TRP 140 HE3 -0.25 -0.04 -0.02 -0.04 7.59 7.24 3i1hA1 TRP 140 HZ2 0.29 0.02 -0.07 -0.04 7.44 7.64 3i1hA1 TRP 140 HZ3 -0.62 0.05 -0.07 -0.04 7.13 6.45 3i1hA1 TRP 140 HH2 0.45 0.06 -0.08 -0.04 7.19 7.57 3i1hA1 GLU 141 H 0.18 0.10 0.06 -0.55 8.60 8.40 3i1hA1 GLU 141 HA 0.14 0.05 0.45 -0.75 4.29 4.18 3i1hA1 GLU 141 HB2 0.07 0.07 0.09 -0.04 2.09 2.28 3i1hA1 GLU 141 HB3 0.07 0.07 0.06 -0.04 1.99 2.15 3i1hA1 GLU 141 HG2 0.19 -0.11 0.03 -0.04 2.34 2.41 3i1hA1 GLU 141 HG3 0.07 0.00 0.09 -0.04 2.34 2.46 3i1hA1 ASN 142 H 0.06 0.24 -0.10 -0.55 8.53 8.19 3i1hA1 ASN 142 HA 0.01 0.16 0.81 -0.75 4.76 4.99 3i1hA1 ASN 142 HB2 0.03 0.19 0.14 -0.04 2.88 3.19 3i1hA1 ASN 142 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 3i1hA1 ASN 142 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 3i1hA1 ASN 142 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 3i1hA1 GLY 143 H 0.04 0.02 -0.57 -0.55 8.43 7.36 3i1hA1 GLY 143 HA2 0.13 0.25 0.99 -0.51 4.01 4.87 3i1hA1 GLY 143 HA3 0.37 0.14 0.24 -0.51 4.01 4.25 3i1hA1 PHE 144 H -0.61 0.31 0.18 -0.55 8.34 7.66 3i1hA1 PHE 144 HA -1.68 0.05 0.39 -0.75 4.62 2.63 3i1hA1 PHE 144 HB2 -1.99 -0.03 0.10 -0.04 3.15 1.19 3i1hA1 PHE 144 HB3 -0.32 -0.01 0.25 -0.04 3.06 2.94 3i1hA1 PHE 144 HD2 -0.20 -0.05 -0.05 -0.04 7.28 6.94 3i1hA1 PHE 144 HE2 -0.39 0.03 -0.12 -0.04 7.38 6.86 3i1hA1 PHE 144 HZ -0.26 0.06 -0.15 -0.04 7.32 6.93 3i1hA1 VAL 145 H 0.02 0.62 0.09 -0.55 8.24 8.42 3i1hA1 VAL 145 HA -0.29 0.00 0.32 -0.75 4.13 3.41 3i1hA1 VAL 145 HB 0.03 0.23 0.16 -0.04 2.12 2.50 3i1hA1 VAL 145 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3i1hA1 VAL 145 HG23 0.21 -0.02 0.00 -0.04 0.95 1.11 3i1hA1 LYS 146 H -0.12 0.14 -0.48 -0.55 8.42 7.41 3i1hA1 LYS 146 HA -0.08 0.01 0.35 -0.75 4.32 3.84 3i1hA1 LYS 146 HB2 -0.07 0.14 -0.09 -0.04 1.87 1.81 3i1hA1 LYS 146 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.67 3i1hA1 LYS 146 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 3i1hA1 LYS 146 HG3 -0.02 0.08 0.03 -0.04 1.46 1.51 3i1hA1 LYS 146 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 3i1hA1 LYS 146 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 3i1hA1 LYS 146 HE2 0.00 0.10 0.02 -0.04 2.99 3.07 3i1hA1 LYS 146 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 3i1hA1 LYS 147 H -0.27 0.37 -0.29 -0.55 8.42 7.68 3i1hA1 LYS 147 HA -0.23 0.09 0.56 -0.75 4.32 3.98 3i1hA1 LYS 147 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.77 3i1hA1 LYS 147 HB3 -0.36 0.10 0.17 -0.04 1.79 1.66 3i1hA1 LYS 147 HG2 -1.29 0.03 -0.27 -0.04 1.46 -0.11 3i1hA1 LYS 147 HG3 -0.37 -0.01 0.06 -0.04 1.46 1.10 3i1hA1 LYS 147 HD2 0.21 0.01 0.02 -0.04 1.69 1.89 3i1hA1 LYS 147 HD3 0.26 -0.07 -0.03 -0.04 1.68 1.81 3i1hA1 LYS 147 HE2 0.33 -0.21 -0.00 -0.04 2.99 3.08 3i1hA1 LYS 147 HE3 -0.40 0.04 -0.06 -0.04 2.99 2.53 3i1hA1 PHE 148 H -0.36 0.34 -0.05 -0.55 8.34 7.72 3i1hA1 PHE 148 HA -0.19 0.28 1.07 -0.75 4.62 5.03 3i1hA1 PHE 148 HB2 -1.08 -0.02 -0.04 -0.04 3.15 1.97 3i1hA1 PHE 148 HB3 -0.30 -0.03 0.04 -0.04 3.06 2.73 3i1hA1 PHE 148 HD2 -0.45 0.08 -0.01 -0.04 7.28 6.86 3i1hA1 PHE 148 HE2 0.16 -0.08 -0.09 -0.04 7.38 7.33 3i1hA1 PHE 148 HZ 0.18 -0.12 -0.14 -0.04 7.32 7.21 3i1hA1 GLU 149 H -0.15 0.45 -0.04 -0.55 8.60 8.31 3i1hA1 GLU 149 HA -0.03 -0.00 0.42 -0.75 4.29 3.93 3i1hA1 GLU 149 HB2 -0.03 -0.10 0.09 -0.04 2.09 2.01 3i1hA1 GLU 149 HB3 -0.07 0.09 0.14 -0.04 1.99 2.11 3i1hA1 GLU 149 HG2 -0.08 0.19 0.01 -0.04 2.34 2.41 3i1hA1 GLU 149 HG3 -0.04 -0.13 -0.29 -0.04 2.34 1.84 3i1hA1 PRO 150 HA -0.01 0.14 0.24 -0.51 4.44 4.30 3i1hA1 PRO 150 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 3i1hA1 PRO 150 HB3 0.00 0.03 0.07 -0.04 2.02 2.07 3i1hA1 PRO 150 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 3i1hA1 PRO 150 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 3i1hA1 PRO 150 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 3i1hA1 PRO 150 HD3 0.00 0.11 0.19 -0.04 3.65 3.91