============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 74.114 72.852 28.251 -99.200 -91.000 PHE 17 1.000 83.509 63.720 28.713 -99.200 -91.000 TYR 18 0.840 78.455 59.975 36.102 -99.200 -91.000 TRP 20 1.040 84.931 58.693 27.396 -99.200 -91.000 TRP6 20 1.020 83.477 59.413 25.693 -99.200 -91.000 PHE 36 1.000 84.211 68.101 21.247 -99.200 -91.000 PHE 37 1.000 77.364 68.831 26.759 -99.200 -91.000 HIS 38 0.900 79.233 60.188 28.081 -99.200 -91.000 HIS 41 0.900 71.077 58.823 25.857 -99.200 -91.000 PHE 48 1.000 81.522 76.133 25.877 -99.200 -91.000 PHE 49 1.000 80.800 79.973 21.603 -99.200 -91.000 TYR 51 0.840 73.125 71.640 21.904 -99.200 -91.000 TRP 57 1.040 84.127 60.487 20.186 -99.200 -91.000 TRP6 57 1.020 85.600 62.303 19.877 -99.200 -91.000 TRP 64 1.040 91.896 71.372 21.707 -99.200 -91.000 TRP6 64 1.020 90.135 72.954 21.641 -99.200 -91.000 HIS 67 0.900 85.164 71.868 19.016 -99.200 -91.000 TRP 70 1.040 84.026 65.536 12.197 -99.200 -91.000 TRP6 70 1.020 83.195 64.734 10.140 -99.200 -91.000 PHE 71 1.000 80.919 69.764 15.174 -99.200 -91.000 PHE 76 1.000 86.016 76.326 24.044 -99.200 -91.000 TYR 85 0.840 94.434 72.825 15.970 -99.200 -91.000 HIS 90 0.900 88.498 72.128 7.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i3iA1 GLY 78 HA2 0.05 -0.09 0.16 -0.51 4.01 3.62 2i3iA1 GLY 78 HA3 -0.05 -0.01 0.15 -0.51 4.01 3.59 2i3iA1 PRO 79 HA -1.62 0.06 0.55 -0.51 4.44 2.91 2i3iA1 PRO 79 HB2 0.01 -0.02 -0.31 -0.04 2.28 1.92 2i3iA1 PRO 79 HB3 -0.22 -0.06 -0.02 -0.04 2.02 1.67 2i3iA1 PRO 79 HG2 0.06 -0.02 0.01 -0.04 2.03 2.04 2i3iA1 PRO 79 HG3 0.23 0.02 0.03 -0.04 2.03 2.27 2i3iA1 PRO 79 HD2 -0.05 0.12 0.14 -0.04 3.68 3.85 2i3iA1 PRO 79 HD3 0.04 0.09 0.14 -0.04 3.65 3.89 2i3iA1 ALA 80 H -0.32 0.47 0.37 -0.55 8.40 8.37 2i3iA1 ALA 80 HA -0.14 0.08 0.51 -0.75 4.34 4.04 2i3iA1 ALA 80 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.24 2i3iA1 PHE 81 H 0.18 0.53 -0.04 -0.55 8.34 8.46 2i3iA1 PHE 81 HA 0.02 0.17 0.75 -0.75 4.62 4.80 2i3iA1 PHE 81 HB2 0.33 0.04 -0.11 -0.04 3.15 3.38 2i3iA1 PHE 81 HB3 0.30 -0.01 0.21 -0.04 3.06 3.52 2i3iA1 PHE 81 HD2 0.19 -0.02 -0.15 -0.04 7.28 7.26 2i3iA1 PHE 81 HE2 -0.21 0.01 -0.08 -0.04 7.38 7.07 2i3iA1 PHE 81 HZ -0.16 0.03 -0.08 -0.04 7.32 7.07 2i3iA1 PRO 82 HA 0.16 0.04 0.29 -0.51 4.44 4.42 2i3iA1 PRO 82 HB2 0.07 -0.00 -0.01 -0.04 2.28 2.29 2i3iA1 PRO 82 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2i3iA1 PRO 82 HG2 0.04 0.02 0.03 -0.04 2.03 2.09 2i3iA1 PRO 82 HG3 0.03 0.16 0.01 -0.04 2.03 2.18 2i3iA1 PRO 82 HD2 0.14 0.07 0.09 -0.04 3.68 3.94 2i3iA1 PRO 82 HD3 0.06 0.40 -0.46 -0.04 3.65 3.61 2i3iA1 GLY 83 H 0.28 0.16 -0.29 -0.55 8.43 8.03 2i3iA1 GLY 83 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 2i3iA1 GLY 83 HA3 0.06 0.05 0.24 -0.51 4.01 3.86 2i3iA1 MET 84 H -0.53 0.45 -0.37 -0.55 8.47 7.46 2i3iA1 MET 84 HA -0.45 0.14 0.86 -0.75 4.52 4.32 2i3iA1 MET 84 HB2 -1.04 0.06 0.06 -0.04 2.15 1.19 2i3iA1 MET 84 HB3 -0.41 -0.00 0.14 -0.04 2.03 1.72 2i3iA1 MET 84 HG2 -1.23 -0.04 -0.23 -0.04 2.63 1.09 2i3iA1 MET 84 HG3 -1.81 0.02 -0.06 -0.04 2.56 0.67 2i3iA1 MET 84 HE3 -0.28 0.05 -0.07 -0.04 2.10 1.76 2i3iA1 GLY 85 H -0.31 0.51 -0.17 -0.55 8.43 7.92 2i3iA1 GLY 85 HA2 -1.83 0.03 0.47 -0.51 4.01 2.17 2i3iA1 GLY 85 HA3 -0.44 0.06 0.30 -0.51 4.01 3.42 2i3iA1 SER 86 H -0.27 0.13 -0.26 -0.55 8.46 7.51 2i3iA1 SER 86 HA -0.15 0.11 0.67 -0.75 4.49 4.37 2i3iA1 SER 86 HB2 -0.10 0.09 0.07 -0.04 3.95 3.97 2i3iA1 SER 86 HB3 -0.14 0.08 0.11 -0.04 3.93 3.93 2i3iA1 GLU 87 H -0.08 0.19 0.17 -0.55 8.60 8.32 2i3iA1 GLU 87 HA -0.08 0.21 0.34 -0.75 4.29 4.00 2i3iA1 GLU 87 HB2 -0.00 0.10 0.12 -0.04 2.09 2.27 2i3iA1 GLU 87 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.94 2i3iA1 GLU 87 HG2 -0.01 -0.08 -0.19 -0.04 2.34 2.01 2i3iA1 GLU 87 HG3 0.00 0.20 -0.23 -0.04 2.34 2.27 2i3iA1 GLU 88 H -0.04 0.08 -0.09 -0.55 8.60 8.00 2i3iA1 GLU 88 HA -0.01 0.08 0.39 -0.75 4.29 3.98 2i3iA1 GLU 88 HB2 -0.02 0.01 0.10 -0.04 2.09 2.13 2i3iA1 GLU 88 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 2i3iA1 GLU 88 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 2i3iA1 GLU 88 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2i3iA1 LEU 89 H -0.08 0.07 -0.32 -0.55 8.37 7.50 2i3iA1 LEU 89 HA -0.05 0.04 0.38 -0.75 4.35 3.97 2i3iA1 LEU 89 HB2 -0.15 0.12 0.09 -0.04 1.64 1.66 2i3iA1 LEU 89 HB3 -0.12 0.04 0.05 -0.04 1.64 1.57 2i3iA1 LEU 89 HG -0.09 -0.12 0.04 -0.04 1.64 1.43 2i3iA1 LEU 89 HD13 -0.11 0.04 0.07 -0.04 0.93 0.89 2i3iA1 LEU 89 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 2i3iA1 ARG 90 H -0.09 0.46 -0.17 -0.55 8.46 8.12 2i3iA1 ARG 90 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 2i3iA1 ARG 90 HB2 0.01 0.05 0.14 -0.04 1.90 2.07 2i3iA1 ARG 90 HB3 0.16 0.19 0.03 -0.04 1.80 2.14 2i3iA1 ARG 90 HG2 -0.08 -0.13 -0.00 -0.04 1.67 1.42 2i3iA1 ARG 90 HG3 -0.17 0.20 -0.05 -0.04 1.67 1.61 2i3iA1 ARG 90 HD2 0.15 -0.03 -0.63 -0.04 3.22 2.67 2i3iA1 ARG 90 HD3 -0.06 0.08 -0.07 -0.04 3.22 3.13 2i3iA1 LEU 91 H 0.04 0.59 -0.11 -0.55 8.37 8.34 2i3iA1 LEU 91 HA 0.22 0.01 0.41 -0.75 4.35 4.23 2i3iA1 LEU 91 HB2 0.00 0.01 0.05 -0.04 1.64 1.67 2i3iA1 LEU 91 HB3 0.02 0.09 0.10 -0.04 1.64 1.81 2i3iA1 LEU 91 HG 0.03 0.02 -0.20 -0.04 1.64 1.45 2i3iA1 LEU 91 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 2i3iA1 LEU 91 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2i3iA1 ALA 92 H 0.05 0.54 -0.12 -0.55 8.40 8.32 2i3iA1 ALA 92 HA 0.10 -0.01 0.47 -0.75 4.34 4.14 2i3iA1 ALA 92 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2i3iA1 SER 93 H 0.05 0.43 -0.35 -0.55 8.46 8.04 2i3iA1 SER 93 HA 0.08 0.03 0.40 -0.75 4.49 4.25 2i3iA1 SER 93 HB2 -0.08 0.08 0.16 -0.04 3.95 4.07 2i3iA1 SER 93 HB3 -0.06 0.06 0.16 -0.04 3.93 4.06 2i3iA1 PHE 94 H 0.20 0.46 -0.43 -0.55 8.34 8.03 2i3iA1 PHE 94 HA 0.09 0.06 0.59 -0.75 4.62 4.61 2i3iA1 PHE 94 HB2 -0.10 0.23 0.15 -0.04 3.15 3.39 2i3iA1 PHE 94 HB3 -0.14 -0.10 0.21 -0.04 3.06 2.99 2i3iA1 PHE 94 HD2 -0.54 0.07 0.09 -0.04 7.28 6.85 2i3iA1 PHE 94 HE2 -0.87 0.14 -0.15 -0.04 7.38 6.46 2i3iA1 PHE 94 HZ -0.38 -0.02 -0.48 -0.04 7.32 6.40 2i3iA1 TYR 95 H 0.22 0.37 -0.43 -0.55 8.29 7.91 2i3iA1 TYR 95 HA 0.11 0.03 0.25 -0.75 4.56 4.19 2i3iA1 TYR 95 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 2i3iA1 TYR 95 HB3 0.06 0.12 0.14 -0.04 2.98 3.26 2i3iA1 TYR 95 HD2 0.04 0.14 -0.07 -0.04 7.15 7.22 2i3iA1 TYR 95 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2i3iA1 ASP 96 H -0.39 0.12 -0.39 -0.55 8.40 7.19 2i3iA1 ASP 96 HA 0.05 0.19 0.74 -0.75 4.63 4.86 2i3iA1 ASP 96 HB2 -0.34 -0.04 -0.06 -0.04 2.71 2.24 2i3iA1 ASP 96 HB3 -0.19 0.02 0.08 -0.04 2.70 2.57 2i3iA1 TRP 97 H 0.28 0.56 -0.23 -0.55 7.97 8.04 2i3iA1 TRP 97 HA -0.26 0.12 0.58 -0.75 4.62 4.30 2i3iA1 TRP 97 HB2 0.13 0.00 0.17 -0.04 3.23 3.49 2i3iA1 TRP 97 HB3 -0.01 0.02 0.12 -0.04 3.23 3.32 2i3iA1 TRP 97 HD1 -0.14 -0.05 -0.34 -0.04 7.22 6.65 2i3iA1 TRP 97 HE1 -0.26 0.39 -0.16 -0.04 10.20 10.12 2i3iA1 TRP 97 HE3 -1.29 0.03 0.00 -0.04 7.59 6.30 2i3iA1 TRP 97 HZ2 -0.66 -0.00 -0.08 -0.04 7.44 6.66 2i3iA1 TRP 97 HZ3 -0.26 0.03 -0.26 -0.04 7.13 6.59 2i3iA1 TRP 97 HH2 -0.55 0.17 -0.04 -0.04 7.19 6.73 2i3iA1 PRO 98 HA -0.20 0.16 0.47 -0.51 4.44 4.35 2i3iA1 PRO 98 HB2 -0.30 -0.03 -0.00 -0.04 2.28 1.90 2i3iA1 PRO 98 HB3 -0.20 0.06 0.07 -0.04 2.02 1.91 2i3iA1 PRO 98 HG2 -0.85 -0.05 -0.07 -0.04 2.03 1.03 2i3iA1 PRO 98 HG3 -0.34 0.03 -0.15 -0.04 2.03 1.52 2i3iA1 PRO 98 HD2 -1.50 0.02 0.17 -0.04 3.68 2.33 2i3iA1 PRO 98 HD3 -0.24 0.32 0.22 -0.04 3.65 3.91 2i3iA1 LEU 99 H -1.55 0.15 -0.44 -0.55 8.37 5.98 2i3iA1 LEU 99 HA -0.22 0.19 0.78 -0.75 4.35 4.35 2i3iA1 LEU 99 HB2 -0.64 0.09 0.01 -0.04 1.64 1.07 2i3iA1 LEU 99 HB3 -0.10 -0.11 0.08 -0.04 1.64 1.47 2i3iA1 LEU 99 HG -0.63 -0.05 -0.29 -0.04 1.64 0.64 2i3iA1 LEU 99 HD13 -0.19 0.01 -0.08 -0.04 0.93 0.63 2i3iA1 LEU 99 HD23 -0.14 0.04 -0.10 -0.04 0.89 0.64 2i3iA1 THR 100 H -0.01 0.30 -0.23 -0.55 8.28 7.80 2i3iA1 THR 100 HA 0.32 0.09 0.20 -0.75 4.39 4.24 2i3iA1 THR 100 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 2i3iA1 THR 100 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 2i3iA1 ALA 101 H 0.03 0.07 -0.17 -0.55 8.40 7.78 2i3iA1 ALA 101 HA 0.03 0.11 0.43 -0.75 4.34 4.15 2i3iA1 ALA 101 HB3 0.02 0.00 0.03 -0.04 1.41 1.41 2i3iA1 GLU 102 H 0.03 0.03 -0.32 -0.55 8.60 7.79 2i3iA1 GLU 102 HA 0.04 0.04 0.30 -0.75 4.29 3.92 2i3iA1 GLU 102 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 2i3iA1 GLU 102 HB3 0.06 -0.06 -0.08 -0.04 1.99 1.88 2i3iA1 GLU 102 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2i3iA1 GLU 102 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2i3iA1 VAL 103 H 0.14 0.65 -0.16 -0.55 8.24 8.32 2i3iA1 VAL 103 HA 0.03 0.19 0.69 -0.75 4.13 4.28 2i3iA1 VAL 103 HB 0.14 -0.06 0.04 -0.04 2.12 2.20 2i3iA1 VAL 103 HG13 -0.38 0.03 -0.13 -0.04 0.97 0.46 2i3iA1 VAL 103 HG23 0.23 -0.04 -0.27 -0.04 0.95 0.83 2i3iA1 PRO 104 HA -0.10 0.31 0.46 -0.51 4.44 4.60 2i3iA1 PRO 104 HB2 -0.13 -0.27 0.12 -0.04 2.28 1.96 2i3iA1 PRO 104 HB3 -0.08 0.04 0.13 -0.04 2.02 2.06 2i3iA1 PRO 104 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.04 2i3iA1 PRO 104 HG3 -0.02 0.17 0.07 -0.04 2.03 2.21 2i3iA1 PRO 104 HD2 -0.04 0.06 0.14 -0.04 3.68 3.80 2i3iA1 PRO 104 HD3 0.01 0.28 -0.12 -0.04 3.65 3.77 2i3iA1 PRO 105 HA -1.43 0.07 0.53 -0.51 4.44 3.11 2i3iA1 PRO 105 HB2 -0.31 0.02 0.05 -0.04 2.28 1.99 2i3iA1 PRO 105 HB3 -0.78 0.07 0.14 -0.04 2.02 1.40 2i3iA1 PRO 105 HG2 -0.07 0.09 0.10 -0.04 2.03 2.12 2i3iA1 PRO 105 HG3 -0.47 0.04 0.10 -0.04 2.03 1.66 2i3iA1 PRO 105 HD2 -0.13 0.07 0.25 -0.04 3.68 3.83 2i3iA1 PRO 105 HD3 -0.08 0.27 0.22 -0.04 3.65 4.02 2i3iA1 GLU 106 H -0.23 0.16 -0.18 -0.55 8.60 7.80 2i3iA1 GLU 106 HA -0.15 0.08 0.36 -0.75 4.29 3.83 2i3iA1 GLU 106 HB2 -0.10 -0.01 0.06 -0.04 2.09 2.00 2i3iA1 GLU 106 HB3 -0.07 0.04 -0.02 -0.04 1.99 1.90 2i3iA1 GLU 106 HG2 -0.04 0.04 0.01 -0.04 2.34 2.30 2i3iA1 GLU 106 HG3 -0.06 0.01 0.02 -0.04 2.34 2.27 2i3iA1 LEU 107 H -0.21 0.18 -0.29 -0.55 8.37 7.50 2i3iA1 LEU 107 HA -0.11 0.06 0.44 -0.75 4.35 4.00 2i3iA1 LEU 107 HB2 -0.16 0.20 0.09 -0.04 1.64 1.73 2i3iA1 LEU 107 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.46 2i3iA1 LEU 107 HG -0.06 -0.04 0.04 -0.04 1.64 1.54 2i3iA1 LEU 107 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2i3iA1 LEU 107 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2i3iA1 LEU 108 H -0.47 0.45 -0.12 -0.55 8.37 7.68 2i3iA1 LEU 108 HA -0.16 -0.01 0.37 -0.75 4.35 3.79 2i3iA1 LEU 108 HB2 -1.16 0.04 0.08 -0.04 1.64 0.57 2i3iA1 LEU 108 HB3 -0.48 -0.02 -0.13 -0.04 1.64 0.97 2i3iA1 LEU 108 HG -0.67 -0.00 -0.13 -0.04 1.64 0.79 2i3iA1 LEU 108 HD13 -1.45 -0.00 -0.26 -0.04 0.93 -0.82 2i3iA1 LEU 108 HD23 -1.21 -0.02 -0.12 -0.04 0.89 -0.51 2i3iA1 ALA 109 H -0.39 0.69 -0.12 -0.55 8.40 8.03 2i3iA1 ALA 109 HA 0.04 0.34 0.36 -0.75 4.34 4.33 2i3iA1 ALA 109 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 2i3iA1 ALA 110 H -0.13 0.47 -0.22 -0.55 8.40 7.97 2i3iA1 ALA 110 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 2i3iA1 ALA 110 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2i3iA1 ALA 111 H -0.37 0.42 -0.44 -0.55 8.40 7.47 2i3iA1 ALA 111 HA -2.25 0.07 0.41 -0.75 4.34 1.82 2i3iA1 ALA 111 HB3 -0.80 -0.02 0.00 -0.04 1.41 0.56 2i3iA1 GLY 112 H -0.09 0.54 -0.64 -0.55 8.43 7.70 2i3iA1 GLY 112 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 2i3iA1 GLY 112 HA3 0.00 -0.06 0.52 -0.51 4.01 3.97 2i3iA1 PHE 113 H -0.09 0.46 -0.17 -0.55 8.34 7.98 2i3iA1 PHE 113 HA -0.04 0.22 0.48 -0.75 4.62 4.53 2i3iA1 PHE 113 HB2 -0.08 -0.01 -0.18 -0.04 3.15 2.84 2i3iA1 PHE 113 HB3 -0.04 -0.04 -0.19 -0.04 3.06 2.75 2i3iA1 PHE 113 HD2 -0.10 -0.02 -0.33 -0.04 7.28 6.78 2i3iA1 PHE 113 HE2 0.03 0.01 -0.14 -0.04 7.38 7.25 2i3iA1 PHE 113 HZ -0.02 -0.02 -0.10 -0.04 7.32 7.14 2i3iA1 PHE 114 H -0.25 0.58 0.34 -0.55 8.34 8.46 2i3iA1 PHE 114 HA -0.06 0.19 0.68 -0.75 4.62 4.67 2i3iA1 PHE 114 HB2 -0.16 0.05 0.10 -0.04 3.15 3.09 2i3iA1 PHE 114 HB3 -0.08 0.01 0.03 -0.04 3.06 2.98 2i3iA1 PHE 114 HD2 -0.05 0.13 -0.28 -0.04 7.28 7.05 2i3iA1 PHE 114 HE2 0.12 -0.02 -0.22 -0.04 7.38 7.21 2i3iA1 PHE 114 HZ 0.24 -0.00 -0.14 -0.04 7.32 7.38 2i3iA1 HIS 115 H -0.87 0.18 0.02 -0.55 8.41 7.20 2i3iA1 HIS 115 HA -0.29 0.13 0.60 -0.75 4.63 4.32 2i3iA1 HIS 115 HB2 -1.51 -0.05 -0.05 -0.04 3.26 1.61 2i3iA1 HIS 115 HB3 -0.48 0.23 -0.07 -0.04 3.20 2.83 2i3iA1 HIS 115 HD2 0.21 0.35 0.02 -0.04 6.97 7.51 2i3iA1 HIS 115 HE1 0.05 0.18 -0.14 -0.04 7.75 7.79 2i3iA1 THR 116 H 0.04 0.56 0.30 -0.55 8.28 8.63 2i3iA1 THR 116 HA 0.09 0.12 0.55 -0.75 4.39 4.40 2i3iA1 THR 116 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2i3iA1 THR 116 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.04 2i3iA1 GLY 117 H -1.16 0.12 -0.18 -0.55 8.43 6.66 2i3iA1 GLY 117 HA2 -0.70 0.04 0.23 -0.51 4.01 3.08 2i3iA1 GLY 117 HA3 -0.40 0.17 0.66 -0.51 4.01 3.93 2i3iA1 HIS 118 H -0.16 0.07 -0.25 -0.55 8.41 7.53 2i3iA1 HIS 118 HA -0.03 0.15 0.80 -0.75 4.63 4.80 2i3iA1 HIS 118 HB2 -0.01 -0.02 0.05 -0.04 3.26 3.24 2i3iA1 HIS 118 HB3 0.00 -0.03 -0.04 -0.04 3.20 3.09 2i3iA1 HIS 118 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.90 2i3iA1 HIS 118 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2i3iA1 GLN 119 H 0.10 0.16 0.16 -0.55 8.47 8.35 2i3iA1 GLN 119 HA 0.02 0.07 0.35 -0.75 4.36 4.05 2i3iA1 GLN 119 HB2 0.07 0.06 -0.12 -0.04 2.15 2.11 2i3iA1 GLN 119 HB3 0.02 -0.14 0.24 -0.04 2.02 2.09 2i3iA1 GLN 119 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 2i3iA1 GLN 119 HG3 0.00 0.05 0.09 -0.04 2.39 2.50 2i3iA1 GLN 119 HE21 -0.05 0.03 0.01 -0.04 6.97 6.92 2i3iA1 GLN 119 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2i3iA1 ASP 120 H 0.05 0.05 0.18 -0.55 8.40 8.13 2i3iA1 ASP 120 HA -0.16 0.24 0.83 -0.75 4.63 4.78 2i3iA1 ASP 120 HB2 -0.19 0.04 0.16 -0.04 2.71 2.68 2i3iA1 ASP 120 HB3 -0.36 0.02 0.03 -0.04 2.70 2.35 2i3iA1 LYS 121 H 0.26 0.52 -0.06 -0.55 8.42 8.59 2i3iA1 LYS 121 HA 0.25 0.16 0.66 -0.75 4.32 4.63 2i3iA1 LYS 121 HB2 0.15 0.01 0.16 -0.04 1.87 2.14 2i3iA1 LYS 121 HB3 0.09 0.06 -0.02 -0.04 1.79 1.88 2i3iA1 LYS 121 HG2 0.07 -0.01 -0.05 -0.04 1.46 1.42 2i3iA1 LYS 121 HG3 0.11 -0.12 0.01 -0.04 1.46 1.42 2i3iA1 LYS 121 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.69 2i3iA1 LYS 121 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 2i3iA1 LYS 121 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2i3iA1 LYS 121 HE3 0.00 0.02 -0.05 -0.04 2.99 2.91 2i3iA1 VAL 122 H 0.25 0.76 0.45 -0.55 8.24 9.15 2i3iA1 VAL 122 HA -0.03 0.17 0.96 -0.75 4.13 4.48 2i3iA1 VAL 122 HB -0.03 -0.02 -0.06 -0.04 2.12 1.98 2i3iA1 VAL 122 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.61 2i3iA1 VAL 122 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.74 2i3iA1 ARG 123 H -0.48 0.50 0.29 -0.55 8.46 8.22 2i3iA1 ARG 123 HA -0.11 0.39 0.89 -0.75 4.34 4.75 2i3iA1 ARG 123 HB2 -0.42 -0.05 -0.32 -0.04 1.90 1.07 2i3iA1 ARG 123 HB3 -1.05 -0.04 -0.09 -0.04 1.80 0.58 2i3iA1 ARG 123 HG2 -0.36 -0.05 -0.31 -0.04 1.67 0.92 2i3iA1 ARG 123 HG3 -0.35 0.08 -0.41 -0.04 1.67 0.95 2i3iA1 ARG 123 HD2 -0.74 -0.06 -0.15 -0.04 3.22 2.22 2i3iA1 ARG 123 HD3 -2.02 0.08 -0.06 -0.04 3.22 1.18 2i3iA1 CYS 124 H -0.02 0.55 0.12 -0.55 8.50 8.60 2i3iA1 CYS 124 HA -0.07 0.36 0.63 -0.75 4.58 4.75 2i3iA1 CYS 124 HB2 -0.44 0.15 0.05 -0.04 2.97 2.69 2i3iA1 CYS 124 HB3 -0.14 -0.18 0.18 -0.04 2.97 2.79 2i3iA1 PHE 125 H 0.34 0.71 0.30 -0.55 8.34 9.14 2i3iA1 PHE 125 HA 0.38 0.08 0.32 -0.75 4.62 4.64 2i3iA1 PHE 125 HB2 -0.10 0.02 -0.05 -0.04 3.15 2.98 2i3iA1 PHE 125 HB3 0.01 0.19 0.09 -0.04 3.06 3.31 2i3iA1 PHE 125 HD2 -0.17 0.14 -0.10 -0.04 7.28 7.12 2i3iA1 PHE 125 HE2 -0.95 0.00 -0.01 -0.04 7.38 6.38 2i3iA1 PHE 125 HZ -0.21 0.00 0.01 -0.04 7.32 7.08 2i3iA1 PHE 126 H -0.60 0.06 -0.21 -0.55 8.34 7.04 2i3iA1 PHE 126 HA -0.49 0.09 0.67 -0.75 4.62 4.14 2i3iA1 PHE 126 HB2 -1.46 0.09 0.07 -0.04 3.15 1.81 2i3iA1 PHE 126 HB3 -0.29 -0.11 0.11 -0.04 3.06 2.73 2i3iA1 PHE 126 HD2 -0.09 0.02 -0.16 -0.04 7.28 7.02 2i3iA1 PHE 126 HE2 0.07 0.07 -0.07 -0.04 7.38 7.41 2i3iA1 PHE 126 HZ 0.05 0.12 -0.15 -0.04 7.32 7.31 2i3iA1 CYS 127 H 0.08 0.04 0.06 -0.55 8.50 8.13 2i3iA1 CYS 127 HA 0.12 0.28 0.80 -0.75 4.58 5.02 2i3iA1 CYS 127 HB2 0.08 0.11 0.14 -0.04 2.97 3.27 2i3iA1 CYS 127 HB3 0.21 -0.11 0.11 -0.04 2.97 3.15 2i3iA1 TYR 128 H 0.10 0.20 -0.27 -0.55 8.29 7.76 2i3iA1 TYR 128 HA 0.04 0.24 0.24 -0.75 4.56 4.33 2i3iA1 TYR 128 HB2 0.00 -0.02 -0.31 -0.04 3.06 2.69 2i3iA1 TYR 128 HB3 -0.02 0.05 0.14 -0.04 2.98 3.11 2i3iA1 TYR 128 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 2i3iA1 TYR 128 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.85 2i3iA1 GLY 129 H -0.30 -0.13 -0.34 -0.55 8.43 7.11 2i3iA1 GLY 129 HA2 -0.42 0.11 0.34 -0.51 4.01 3.52 2i3iA1 GLY 129 HA3 -1.81 0.01 0.23 -0.51 4.01 1.93 2i3iA1 GLY 130 H 0.05 0.17 0.21 -0.55 8.43 8.31 2i3iA1 GLY 130 HA2 -0.04 0.33 1.05 -0.51 4.01 4.85 2i3iA1 GLY 130 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 2i3iA1 LEU 131 H 0.04 0.58 0.27 -0.55 8.37 8.71 2i3iA1 LEU 131 HA -0.24 0.15 0.86 -0.75 4.35 4.36 2i3iA1 LEU 131 HB2 -0.02 -0.05 -0.01 -0.04 1.64 1.52 2i3iA1 LEU 131 HB3 -0.68 0.05 -0.06 -0.04 1.64 0.91 2i3iA1 LEU 131 HG 0.27 -0.06 -0.45 -0.04 1.64 1.36 2i3iA1 LEU 131 HD13 -0.12 0.01 -0.22 -0.04 0.93 0.55 2i3iA1 LEU 131 HD23 -0.64 0.05 -0.02 -0.04 0.89 0.24 2i3iA1 GLN 132 H -0.32 0.27 0.12 -0.55 8.47 8.00 2i3iA1 GLN 132 HA 0.23 0.27 0.62 -0.75 4.36 4.73 2i3iA1 GLN 132 HB2 0.04 -0.13 0.04 -0.04 2.15 2.07 2i3iA1 GLN 132 HB3 0.02 0.03 -0.17 -0.04 2.02 1.85 2i3iA1 GLN 132 HG2 -0.17 0.02 -0.10 -0.04 2.40 2.12 2i3iA1 GLN 132 HG3 -0.09 0.02 -0.22 -0.04 2.39 2.05 2i3iA1 GLN 132 HE21 -0.07 0.01 -0.05 -0.04 6.97 6.82 2i3iA1 GLN 132 HE22 -0.13 0.03 -0.06 -0.04 7.69 7.49 2i3iA1 SER 133 H 0.05 0.07 0.07 -0.55 8.46 8.10 2i3iA1 SER 133 HA 0.01 0.02 0.31 -0.75 4.49 4.07 2i3iA1 SER 133 HB2 -0.17 0.15 -0.07 -0.04 3.95 3.82 2i3iA1 SER 133 HB3 -0.07 0.02 0.12 -0.04 3.93 3.96 2i3iA1 TRP 134 H 0.35 -0.00 -0.14 -0.55 7.97 7.63 2i3iA1 TRP 134 HA 0.03 0.09 0.45 -0.75 4.62 4.45 2i3iA1 TRP 134 HB2 0.06 -0.07 0.01 -0.04 3.23 3.19 2i3iA1 TRP 134 HB3 0.11 0.08 -0.11 -0.04 3.23 3.26 2i3iA1 TRP 134 HD1 0.13 -0.10 -0.07 -0.04 7.22 7.13 2i3iA1 TRP 134 HE1 0.03 0.24 -0.16 -0.04 10.20 10.27 2i3iA1 TRP 134 HE3 0.06 0.03 -0.12 -0.04 7.59 7.53 2i3iA1 TRP 134 HZ2 -0.59 -0.01 -0.14 -0.04 7.44 6.65 2i3iA1 TRP 134 HZ3 0.02 -0.06 -0.37 -0.04 7.13 6.68 2i3iA1 TRP 134 HH2 -0.33 -0.01 -0.12 -0.04 7.19 6.69 2i3iA1 LYS 135 H 0.18 0.14 0.14 -0.55 8.42 8.33 2i3iA1 LYS 135 HA 0.10 0.14 0.79 -0.75 4.32 4.60 2i3iA1 LYS 135 HB2 0.09 -0.00 0.00 -0.04 1.87 1.91 2i3iA1 LYS 135 HB3 0.06 0.01 0.07 -0.04 1.79 1.89 2i3iA1 LYS 135 HG2 0.03 0.08 -0.06 -0.04 1.46 1.47 2i3iA1 LYS 135 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2i3iA1 LYS 135 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2i3iA1 LYS 135 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2i3iA1 LYS 135 HE2 0.00 0.18 -0.30 -0.04 2.99 2.83 2i3iA1 LYS 135 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2i3iA1 ARG 136 H 0.07 0.11 0.10 -0.55 8.46 8.19 2i3iA1 ARG 136 HA 0.09 0.07 0.39 -0.75 4.34 4.14 2i3iA1 ARG 136 HB2 0.05 0.06 0.09 -0.04 1.90 2.05 2i3iA1 ARG 136 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 2i3iA1 ARG 136 HG2 0.04 -0.06 0.13 -0.04 1.67 1.75 2i3iA1 ARG 136 HG3 0.05 0.05 -0.02 -0.04 1.67 1.71 2i3iA1 ARG 136 HD2 0.03 0.01 0.00 -0.04 3.22 3.21 2i3iA1 ARG 136 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2i3iA1 GLY 137 H 0.10 0.67 0.37 -0.55 8.43 9.03 2i3iA1 GLY 137 HA2 0.08 0.03 0.39 -0.51 4.01 4.00 2i3iA1 GLY 137 HA3 0.08 0.05 0.51 -0.51 4.01 4.13 2i3iA1 ASP 138 H 0.19 0.45 -0.23 -0.55 8.40 8.27 2i3iA1 ASP 138 HA 0.18 0.01 0.46 -0.75 4.63 4.52 2i3iA1 ASP 138 HB2 0.51 0.09 0.08 -0.04 2.71 3.36 2i3iA1 ASP 138 HB3 0.52 -0.04 -0.18 -0.04 2.70 2.96 2i3iA1 ASP 139 H 0.21 0.13 0.14 -0.55 8.40 8.34 2i3iA1 ASP 139 HA 0.18 0.23 0.71 -0.75 4.63 4.99 2i3iA1 ASP 139 HB2 0.17 0.16 0.08 -0.04 2.71 3.08 2i3iA1 ASP 139 HB3 0.22 -0.07 0.20 -0.04 2.70 3.01 2i3iA1 PRO 140 HA 0.55 0.07 0.30 -0.51 4.44 4.84 2i3iA1 PRO 140 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.23 2i3iA1 PRO 140 HB3 0.17 0.05 -0.04 -0.04 2.02 2.16 2i3iA1 PRO 140 HG2 -0.16 -0.05 -0.35 -0.04 2.03 1.43 2i3iA1 PRO 140 HG3 -0.24 0.08 -0.11 -0.04 2.03 1.72 2i3iA1 PRO 140 HD2 0.08 0.06 0.14 -0.04 3.68 3.92 2i3iA1 PRO 140 HD3 0.10 0.43 0.19 -0.04 3.65 4.32 2i3iA1 TRP 141 H 0.35 0.14 -0.16 -0.55 7.97 7.75 2i3iA1 TRP 141 HA 0.34 0.12 0.41 -0.75 4.62 4.74 2i3iA1 TRP 141 HB2 0.16 -0.04 0.06 -0.04 3.23 3.36 2i3iA1 TRP 141 HB3 0.14 0.06 -0.09 -0.04 3.23 3.30 2i3iA1 TRP 141 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.15 2i3iA1 TRP 141 HE1 -0.03 0.02 -0.11 -0.04 10.20 10.04 2i3iA1 TRP 141 HE3 0.08 -0.07 0.06 -0.04 7.59 7.62 2i3iA1 TRP 141 HZ2 -0.09 0.10 -0.06 -0.04 7.44 7.35 2i3iA1 TRP 141 HZ3 -0.30 -0.10 -0.04 -0.04 7.13 6.65 2i3iA1 TRP 141 HH2 -0.59 0.00 -0.09 -0.04 7.19 6.47 2i3iA1 THR 142 H 0.46 0.07 -0.19 -0.55 8.28 8.08 2i3iA1 THR 142 HA 0.28 0.08 0.44 -0.75 4.39 4.44 2i3iA1 THR 142 HB 0.22 0.08 0.15 -0.04 4.32 4.73 2i3iA1 THR 142 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 2i3iA1 GLU 143 H 0.35 0.52 -0.16 -0.55 8.60 8.77 2i3iA1 GLU 143 HA 0.15 0.04 0.38 -0.75 4.29 4.11 2i3iA1 GLU 143 HB2 0.32 0.08 0.01 -0.04 2.09 2.46 2i3iA1 GLU 143 HB3 0.13 -0.02 -0.03 -0.04 1.99 2.03 2i3iA1 GLU 143 HG2 0.24 0.11 -0.04 -0.04 2.34 2.61 2i3iA1 GLU 143 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.13 2i3iA1 HIS 144 H 0.64 0.55 -0.20 -0.55 8.41 8.85 2i3iA1 HIS 144 HA 0.73 -0.04 0.37 -0.75 4.63 4.94 2i3iA1 HIS 144 HB2 0.60 0.14 0.15 -0.04 3.26 4.11 2i3iA1 HIS 144 HB3 0.61 0.07 0.13 -0.04 3.20 3.96 2i3iA1 HIS 144 HD2 0.61 0.02 0.06 -0.04 6.97 7.62 2i3iA1 HIS 144 HE1 -0.05 -0.09 0.06 -0.04 7.75 7.63 2i3iA1 ALA 145 H 0.48 0.54 -0.15 -0.55 8.40 8.72 2i3iA1 ALA 145 HA 0.26 0.01 0.26 -0.75 4.34 4.10 2i3iA1 ALA 145 HB3 0.20 0.00 0.03 -0.04 1.41 1.61 2i3iA1 LYS 146 H 0.07 0.57 -0.12 -0.55 8.42 8.39 2i3iA1 LYS 146 HA -0.22 0.03 0.38 -0.75 4.32 3.76 2i3iA1 LYS 146 HB2 -0.36 0.03 0.18 -0.04 1.87 1.68 2i3iA1 LYS 146 HB3 -1.31 -0.03 -0.07 -0.04 1.79 0.33 2i3iA1 LYS 146 HG2 -0.47 0.02 0.01 -0.04 1.46 0.98 2i3iA1 LYS 146 HG3 -0.21 0.03 -0.00 -0.04 1.46 1.24 2i3iA1 LYS 146 HD2 -0.24 -0.05 -0.04 -0.04 1.69 1.32 2i3iA1 LYS 146 HD3 -0.48 -0.02 -0.02 -0.04 1.68 1.12 2i3iA1 LYS 146 HE2 -0.17 0.02 -0.01 -0.04 2.99 2.79 2i3iA1 LYS 146 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.81 2i3iA1 TRP 147 H -0.03 0.43 -0.20 -0.55 7.97 7.63 2i3iA1 TRP 147 HA -0.21 0.10 0.46 -0.75 4.62 4.22 2i3iA1 TRP 147 HB2 -0.96 0.07 0.05 -0.04 3.23 2.35 2i3iA1 TRP 147 HB3 -0.99 -0.06 0.01 -0.04 3.23 2.15 2i3iA1 TRP 147 HD1 -0.23 0.12 0.04 -0.04 7.22 7.10 2i3iA1 TRP 147 HE1 -0.22 -0.04 -0.01 -0.04 10.20 9.88 2i3iA1 TRP 147 HE3 -0.17 0.02 0.03 -0.04 7.59 7.43 2i3iA1 TRP 147 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 2i3iA1 TRP 147 HZ3 -0.08 -0.02 0.00 -0.04 7.13 6.99 2i3iA1 TRP 147 HH2 -0.09 -0.03 -0.01 -0.04 7.19 7.02 2i3iA1 PHE 148 H 0.21 0.58 -0.09 -0.55 8.34 8.48 2i3iA1 PHE 148 HA 0.25 0.15 0.90 -0.75 4.62 5.17 2i3iA1 PHE 148 HB2 0.51 0.04 0.24 -0.04 3.15 3.90 2i3iA1 PHE 148 HB3 0.29 -0.13 0.16 -0.04 3.06 3.34 2i3iA1 PHE 148 HD2 0.26 0.06 -0.02 -0.04 7.28 7.54 2i3iA1 PHE 148 HE2 0.14 0.02 -0.16 -0.04 7.38 7.34 2i3iA1 PHE 148 HZ -0.01 0.19 -0.20 -0.04 7.32 7.26 2i3iA1 PRO 149 HA 0.10 0.06 0.41 -0.51 4.44 4.50 2i3iA1 PRO 149 HB2 -0.16 -0.06 -0.01 -0.04 2.28 2.01 2i3iA1 PRO 149 HB3 -0.18 0.25 0.10 -0.04 2.02 2.15 2i3iA1 PRO 149 HG2 0.06 -0.07 -0.03 -0.04 2.03 1.95 2i3iA1 PRO 149 HG3 0.15 0.12 -0.01 -0.04 2.03 2.24 2i3iA1 PRO 149 HD2 0.21 0.09 -0.06 -0.04 3.68 3.88 2i3iA1 PRO 149 HD3 0.18 0.27 -0.52 -0.04 3.65 3.54 2i3iA1 GLY 150 H 0.17 0.11 -0.34 -0.55 8.43 7.83 2i3iA1 GLY 150 HA2 0.05 0.14 0.59 -0.51 4.01 4.28 2i3iA1 GLY 150 HA3 0.11 0.01 0.25 -0.51 4.01 3.86 2i3iA1 CYS 151 H 0.19 0.44 -0.29 -0.55 8.50 8.28 2i3iA1 CYS 151 HA 0.15 0.04 0.37 -0.75 4.58 4.39 2i3iA1 CYS 151 HB2 0.31 0.09 0.15 -0.04 2.97 3.48 2i3iA1 CYS 151 HB3 0.13 0.14 0.14 -0.04 2.97 3.34 2i3iA1 GLN 152 H -0.03 0.18 0.18 -0.55 8.47 8.26 2i3iA1 GLN 152 HA -0.12 0.16 0.43 -0.75 4.36 4.07 2i3iA1 GLN 152 HB2 -0.33 0.02 0.07 -0.04 2.15 1.88 2i3iA1 GLN 152 HB3 -0.17 0.01 0.05 -0.04 2.02 1.87 2i3iA1 GLN 152 HG2 0.09 0.06 0.08 -0.04 2.40 2.59 2i3iA1 GLN 152 HG3 0.09 0.05 0.03 -0.04 2.39 2.51 2i3iA1 GLN 152 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 2i3iA1 GLN 152 HE22 0.03 0.43 -0.06 -0.04 7.69 8.06 2i3iA1 PHE 153 H -0.62 0.04 -0.06 -0.55 8.34 7.15 2i3iA1 PHE 153 HA -0.36 0.16 0.57 -0.75 4.62 4.24 2i3iA1 PHE 153 HB2 -0.51 0.02 0.09 -0.04 3.15 2.71 2i3iA1 PHE 153 HB3 -0.21 -0.10 0.08 -0.04 3.06 2.79 2i3iA1 PHE 153 HD2 0.17 -0.01 -0.06 -0.04 7.28 7.34 2i3iA1 PHE 153 HE2 0.16 0.04 -0.21 -0.04 7.38 7.32 2i3iA1 PHE 153 HZ 0.23 0.13 0.02 -0.04 7.32 7.67 2i3iA1 LEU 154 H -0.08 0.05 -0.30 -0.55 8.37 7.49 2i3iA1 LEU 154 HA -0.19 0.07 0.40 -0.75 4.35 3.88 2i3iA1 LEU 154 HB2 -0.36 -0.01 0.01 -0.04 1.64 1.24 2i3iA1 LEU 154 HB3 -0.09 0.13 0.02 -0.04 1.64 1.66 2i3iA1 LEU 154 HG -0.07 -0.01 -0.40 -0.04 1.64 1.12 2i3iA1 LEU 154 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 2i3iA1 LEU 154 HD23 0.11 0.04 -0.16 -0.04 0.89 0.85 2i3iA1 LEU 155 H -0.14 0.45 -0.20 -0.55 8.37 7.93 2i3iA1 LEU 155 HA -0.13 0.02 0.30 -0.75 4.35 3.79 2i3iA1 LEU 155 HB2 -0.07 0.12 0.01 -0.04 1.64 1.66 2i3iA1 LEU 155 HB3 -0.11 0.04 0.12 -0.04 1.64 1.64 2i3iA1 LEU 155 HG -0.09 0.01 -0.27 -0.04 1.64 1.26 2i3iA1 LEU 155 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 2i3iA1 LEU 155 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2i3iA1 ARG 156 H -0.22 0.51 -0.26 -0.55 8.46 7.93 2i3iA1 ARG 156 HA -0.13 -0.01 0.30 -0.75 4.34 3.74 2i3iA1 ARG 156 HB2 -0.14 0.06 0.15 -0.04 1.90 1.94 2i3iA1 ARG 156 HB3 -0.21 0.07 0.17 -0.04 1.80 1.79 2i3iA1 ARG 156 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2i3iA1 ARG 156 HG3 -0.09 0.01 -0.08 -0.04 1.67 1.47 2i3iA1 ARG 156 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 2i3iA1 ARG 156 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 2i3iA1 SER 157 H -0.44 0.45 -0.18 -0.55 8.46 7.75 2i3iA1 SER 157 HA -0.29 0.03 0.45 -0.75 4.49 3.93 2i3iA1 SER 157 HB2 -0.75 -0.01 0.14 -0.04 3.95 3.29 2i3iA1 SER 157 HB3 -0.46 -0.05 0.02 -0.04 3.93 3.41 2i3iA1 LYS 158 H -0.51 0.57 -0.03 -0.55 8.42 7.90 2i3iA1 LYS 158 HA -0.60 0.13 0.71 -0.75 4.32 3.81 2i3iA1 LYS 158 HB2 -0.55 0.15 0.05 -0.04 1.87 1.48 2i3iA1 LYS 158 HB3 -0.99 -0.10 0.01 -0.04 1.79 0.67 2i3iA1 LYS 158 HG2 -1.98 -0.02 -0.06 -0.04 1.46 -0.64 2i3iA1 LYS 158 HG3 -1.58 -0.05 -0.04 -0.04 1.46 -0.25 2i3iA1 LYS 158 HD2 -1.11 0.12 -0.17 -0.04 1.69 0.50 2i3iA1 LYS 158 HD3 -2.69 -0.03 -0.10 -0.04 1.68 -1.18 2i3iA1 LYS 158 HE2 -1.57 -0.07 -0.06 -0.04 2.99 1.25 2i3iA1 LYS 158 HE3 -1.58 0.01 -0.00 -0.04 2.99 1.37 2i3iA1 GLY 159 H -0.23 0.43 0.06 -0.55 8.43 8.13 2i3iA1 GLY 159 HA2 -0.11 0.12 0.40 -0.51 4.01 3.90 2i3iA1 GLY 159 HA3 -0.10 0.06 0.60 -0.51 4.01 4.06 2i3iA1 GLN 160 H -0.05 0.17 0.18 -0.55 8.47 8.21 2i3iA1 GLN 160 HA -0.04 0.14 0.42 -0.75 4.36 4.12 2i3iA1 GLN 160 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2i3iA1 GLN 160 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 2i3iA1 GLN 160 HG2 -0.03 0.03 0.00 -0.04 2.40 2.35 2i3iA1 GLN 160 HG3 -0.04 -0.02 -0.08 -0.04 2.39 2.21 2i3iA1 GLN 160 HE21 -0.07 0.11 0.00 -0.04 6.97 6.97 2i3iA1 GLN 160 HE22 -0.07 -0.07 0.03 -0.04 7.69 7.54 2i3iA1 GLU 161 H -0.03 0.10 -0.01 -0.55 8.60 8.12 2i3iA1 GLU 161 HA -0.03 0.08 0.35 -0.75 4.29 3.94 2i3iA1 GLU 161 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 2i3iA1 GLU 161 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2i3iA1 GLU 161 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.32 2i3iA1 GLU 161 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 2i3iA1 TYR 162 H 0.07 0.16 -0.37 -0.55 8.29 7.60 2i3iA1 TYR 162 HA -0.06 0.03 0.36 -0.75 4.56 4.13 2i3iA1 TYR 162 HB2 -0.13 0.03 0.06 -0.04 3.06 2.98 2i3iA1 TYR 162 HB3 -0.16 0.20 -0.11 -0.04 2.98 2.88 2i3iA1 TYR 162 HD2 -0.10 0.02 -0.15 -0.04 7.15 6.87 2i3iA1 TYR 162 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 2i3iA1 ILE 163 H 0.05 0.34 -0.22 -0.55 8.25 7.87 2i3iA1 ILE 163 HA -0.07 0.02 0.36 -0.75 4.18 3.73 2i3iA1 ILE 163 HB -0.05 0.04 0.15 -0.04 1.89 1.98 2i3iA1 ILE 163 HG12 0.08 -0.05 -0.05 -0.04 1.49 1.43 2i3iA1 ILE 163 HG13 0.08 0.09 -0.02 -0.04 1.21 1.33 2i3iA1 ILE 163 HG23 -0.14 0.03 -0.05 -0.04 0.93 0.74 2i3iA1 ILE 163 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.68 2i3iA1 ASN 164 H -0.07 0.65 -0.05 -0.55 8.53 8.52 2i3iA1 ASN 164 HA -0.09 0.02 0.38 -0.75 4.76 4.32 2i3iA1 ASN 164 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 2i3iA1 ASN 164 HB3 -0.04 -0.03 -0.04 -0.04 2.79 2.64 2i3iA1 ASN 164 HD21 -0.04 -0.04 -0.04 -0.04 7.03 6.87 2i3iA1 ASN 164 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.58 2i3iA1 ASN 165 H -0.10 0.44 -0.32 -0.55 8.53 8.01 2i3iA1 ASN 165 HA -0.06 0.03 0.43 -0.75 4.76 4.41 2i3iA1 ASN 165 HB2 -0.14 0.09 0.11 -0.04 2.88 2.89 2i3iA1 ASN 165 HB3 -0.09 -0.06 0.01 -0.04 2.79 2.61 2i3iA1 ASN 165 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.80 2i3iA1 ASN 165 HD22 -0.03 -0.03 -0.09 -0.04 7.74 7.54 2i3iA1 ILE 166 H -0.19 0.37 -0.19 -0.55 8.25 7.69 2i3iA1 ILE 166 HA -0.12 0.01 0.56 -0.75 4.18 3.88 2i3iA1 ILE 166 HB -0.13 0.14 0.13 -0.04 1.89 1.99 2i3iA1 ILE 166 HG12 -0.15 -0.07 0.04 -0.04 1.49 1.27 2i3iA1 ILE 166 HG13 -0.34 -0.03 -0.03 -0.04 1.21 0.77 2i3iA1 ILE 166 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2i3iA1 ILE 166 HD13 -0.65 0.01 -0.03 -0.04 0.88 0.17 2i3iA1 HIS 167 H 0.14 0.40 -0.24 -0.55 8.41 8.16 2i3iA1 HIS 167 HA -0.11 0.11 0.57 -0.75 4.63 4.45 2i3iA1 HIS 167 HB2 -0.07 0.06 0.08 -0.04 3.26 3.29 2i3iA1 HIS 167 HB3 -0.07 -0.07 0.06 -0.04 3.20 3.08 2i3iA1 HIS 167 HD2 -0.11 -0.11 -0.26 -0.04 6.97 6.44 2i3iA1 HIS 167 HE1 -0.07 -0.01 0.04 -0.04 7.75 7.66