============================================================================= 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 74.107 72.851 28.626 -99.200 -91.000 PHE 17 1.000 83.512 63.602 29.047 -99.200 -91.000 TYR 18 0.840 78.367 59.932 36.543 -99.200 -91.000 TRP 20 1.040 84.871 58.553 27.937 -99.200 -91.000 TRP6 20 1.020 83.437 59.256 26.191 -99.200 -91.000 PHE 36 1.000 83.998 67.909 21.637 -99.200 -91.000 PHE 37 1.000 77.325 68.718 27.126 -99.200 -91.000 HIS 38 0.900 79.178 60.069 28.628 -99.200 -91.000 HIS 41 0.900 70.977 58.768 26.689 -99.200 -91.000 PHE 48 1.000 81.471 75.978 26.237 -99.200 -91.000 PHE 49 1.000 80.779 79.735 21.843 -99.200 -91.000 TYR 51 0.840 73.049 71.700 22.342 -99.200 -91.000 TRP 57 1.040 84.028 60.372 20.666 -99.200 -91.000 TRP6 57 1.020 85.475 62.189 20.272 -99.200 -91.000 TRP 64 1.040 91.712 71.239 21.925 -99.200 -91.000 TRP6 64 1.020 89.923 72.779 21.827 -99.200 -91.000 HIS 67 0.900 85.004 71.611 19.367 -99.200 -91.000 TRP 70 1.040 83.813 65.192 12.528 -99.200 -91.000 TRP6 70 1.020 82.991 64.323 10.492 -99.200 -91.000 PHE 71 1.000 80.552 69.516 15.347 -99.200 -91.000 PHE 76 1.000 85.959 76.089 24.289 -99.200 -91.000 TYR 85 0.840 94.201 72.472 16.207 -99.200 -91.000 HIS 90 0.900 88.075 71.704 8.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f7iA1 GLY 78 HA2 0.04 -0.08 0.16 -0.51 4.01 3.62 3f7iA1 GLY 78 HA3 -0.04 -0.01 0.14 -0.51 4.01 3.58 3f7iA1 PRO 79 HA -1.53 0.04 0.56 -0.51 4.44 3.01 3f7iA1 PRO 79 HB2 0.04 -0.02 -0.30 -0.04 2.28 1.96 3f7iA1 PRO 79 HB3 -0.12 -0.06 -0.01 -0.04 2.02 1.79 3f7iA1 PRO 79 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 3f7iA1 PRO 79 HG3 0.22 0.02 0.04 -0.04 2.03 2.27 3f7iA1 PRO 79 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 3f7iA1 PRO 79 HD3 0.08 0.09 0.12 -0.04 3.65 3.90 3f7iA1 ALA 80 H -0.35 0.51 0.39 -0.55 8.40 8.40 3f7iA1 ALA 80 HA -0.15 0.06 0.51 -0.75 4.34 4.01 3f7iA1 ALA 80 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 3f7iA1 PHE 81 H 0.17 0.47 -0.11 -0.55 8.34 8.31 3f7iA1 PHE 81 HA -0.01 0.16 0.74 -0.75 4.62 4.76 3f7iA1 PHE 81 HB2 0.26 0.06 -0.16 -0.04 3.15 3.27 3f7iA1 PHE 81 HB3 0.31 0.02 0.19 -0.04 3.06 3.53 3f7iA1 PHE 81 HD2 0.15 0.01 -0.09 -0.04 7.28 7.31 3f7iA1 PHE 81 HE2 -0.33 0.02 -0.08 -0.04 7.38 6.96 3f7iA1 PHE 81 HZ -0.19 0.04 -0.09 -0.04 7.32 7.04 3f7iA1 PRO 82 HA 0.12 0.05 0.35 -0.51 4.44 4.45 3f7iA1 PRO 82 HB2 0.05 0.00 -0.00 -0.04 2.28 2.29 3f7iA1 PRO 82 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 3f7iA1 PRO 82 HG2 0.04 0.04 0.03 -0.04 2.03 2.09 3f7iA1 PRO 82 HG3 0.03 0.15 0.01 -0.04 2.03 2.17 3f7iA1 PRO 82 HD2 0.16 0.06 0.11 -0.04 3.68 3.97 3f7iA1 PRO 82 HD3 0.07 0.41 -0.43 -0.04 3.65 3.66 3f7iA1 GLY 83 H 0.17 0.16 -0.30 -0.55 8.43 7.91 3f7iA1 GLY 83 HA2 -0.10 0.05 0.33 -0.51 4.01 3.79 3f7iA1 GLY 83 HA3 -0.05 0.06 0.24 -0.51 4.01 3.75 3f7iA1 MET 84 H -0.72 0.44 -0.38 -0.55 8.47 7.25 3f7iA1 MET 84 HA -0.46 0.14 0.82 -0.75 4.52 4.26 3f7iA1 MET 84 HB2 -0.90 0.06 0.05 -0.04 2.15 1.32 3f7iA1 MET 84 HB3 -0.29 -0.00 0.13 -0.04 2.03 1.82 3f7iA1 MET 84 HG2 -1.18 -0.04 -0.24 -0.04 2.63 1.13 3f7iA1 MET 84 HG3 -1.59 0.02 -0.07 -0.04 2.56 0.87 3f7iA1 MET 84 HE3 -0.26 0.03 -0.09 -0.04 2.10 1.73 3f7iA1 GLY 85 H -0.37 0.53 -0.19 -0.55 8.43 7.86 3f7iA1 GLY 85 HA2 -1.99 0.02 0.41 -0.51 4.01 1.94 3f7iA1 GLY 85 HA3 -0.46 0.07 0.31 -0.51 4.01 3.42 3f7iA1 SER 86 H -0.31 0.12 -0.34 -0.55 8.46 7.39 3f7iA1 SER 86 HA -0.16 0.13 0.67 -0.75 4.49 4.38 3f7iA1 SER 86 HB2 -0.11 0.10 0.06 -0.04 3.95 3.96 3f7iA1 SER 86 HB3 -0.15 0.07 0.11 -0.04 3.93 3.92 3f7iA1 GLU 87 H -0.08 0.22 0.17 -0.55 8.60 8.37 3f7iA1 GLU 87 HA -0.07 0.21 0.37 -0.75 4.29 4.04 3f7iA1 GLU 87 HB2 0.01 0.10 0.12 -0.04 2.09 2.29 3f7iA1 GLU 87 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 3f7iA1 GLU 87 HG2 -0.01 -0.07 -0.19 -0.04 2.34 2.03 3f7iA1 GLU 87 HG3 0.00 0.13 -0.26 -0.04 2.34 2.17 3f7iA1 GLU 88 H -0.04 0.08 -0.17 -0.55 8.60 7.92 3f7iA1 GLU 88 HA -0.01 0.10 0.40 -0.75 4.29 4.02 3f7iA1 GLU 88 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 3f7iA1 GLU 88 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 3f7iA1 GLU 88 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 3f7iA1 GLU 88 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.15 3f7iA1 LEU 89 H -0.07 0.06 -0.22 -0.55 8.37 7.60 3f7iA1 LEU 89 HA -0.04 0.05 0.48 -0.75 4.35 4.09 3f7iA1 LEU 89 HB2 -0.15 0.11 0.10 -0.04 1.64 1.65 3f7iA1 LEU 89 HB3 -0.13 0.05 0.04 -0.04 1.64 1.56 3f7iA1 LEU 89 HG -0.09 -0.11 0.05 -0.04 1.64 1.45 3f7iA1 LEU 89 HD13 -0.12 0.04 0.07 -0.04 0.93 0.88 3f7iA1 LEU 89 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 3f7iA1 ARG 90 H -0.07 0.48 -0.23 -0.55 8.46 8.09 3f7iA1 ARG 90 HA 0.03 -0.00 0.46 -0.75 4.34 4.07 3f7iA1 ARG 90 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 3f7iA1 ARG 90 HB3 0.16 0.19 0.00 -0.04 1.80 2.11 3f7iA1 ARG 90 HG2 0.00 -0.13 -0.05 -0.04 1.67 1.45 3f7iA1 ARG 90 HG3 -0.16 0.18 -0.10 -0.04 1.67 1.55 3f7iA1 ARG 90 HD2 0.15 -0.05 -0.69 -0.04 3.22 2.59 3f7iA1 ARG 90 HD3 -0.03 0.08 -0.09 -0.04 3.22 3.13 3f7iA1 LEU 91 H 0.04 0.57 -0.09 -0.55 8.37 8.35 3f7iA1 LEU 91 HA 0.19 0.01 0.39 -0.75 4.35 4.19 3f7iA1 LEU 91 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 3f7iA1 LEU 91 HB3 0.03 0.08 0.13 -0.04 1.64 1.84 3f7iA1 LEU 91 HG 0.03 0.01 -0.18 -0.04 1.64 1.47 3f7iA1 LEU 91 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3f7iA1 LEU 91 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3f7iA1 ALA 92 H 0.05 0.52 -0.18 -0.55 8.40 8.25 3f7iA1 ALA 92 HA 0.10 -0.01 0.39 -0.75 4.34 4.07 3f7iA1 ALA 92 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3f7iA1 SER 93 H 0.06 0.41 -0.38 -0.55 8.46 8.00 3f7iA1 SER 93 HA 0.08 0.03 0.40 -0.75 4.49 4.24 3f7iA1 SER 93 HB2 -0.07 0.09 0.17 -0.04 3.95 4.10 3f7iA1 SER 93 HB3 -0.05 0.08 0.18 -0.04 3.93 4.10 3f7iA1 PHE 94 H 0.21 0.51 -0.45 -0.55 8.34 8.05 3f7iA1 PHE 94 HA 0.09 0.06 0.57 -0.75 4.62 4.58 3f7iA1 PHE 94 HB2 -0.10 0.24 0.15 -0.04 3.15 3.40 3f7iA1 PHE 94 HB3 -0.16 -0.10 0.22 -0.04 3.06 2.97 3f7iA1 PHE 94 HD2 -0.58 0.08 0.07 -0.04 7.28 6.81 3f7iA1 PHE 94 HE2 -0.91 0.16 -0.15 -0.04 7.38 6.44 3f7iA1 PHE 94 HZ -0.40 -0.02 -0.48 -0.04 7.32 6.38 3f7iA1 TYR 95 H 0.21 0.37 -0.43 -0.55 8.29 7.89 3f7iA1 TYR 95 HA 0.12 0.03 0.28 -0.75 4.56 4.24 3f7iA1 TYR 95 HB2 0.07 -0.05 0.10 -0.04 3.06 3.13 3f7iA1 TYR 95 HB3 0.07 0.14 0.15 -0.04 2.98 3.29 3f7iA1 TYR 95 HD2 0.05 0.11 -0.10 -0.04 7.15 7.18 3f7iA1 TYR 95 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 3f7iA1 ASP 96 H -0.38 0.14 -0.33 -0.55 8.40 7.28 3f7iA1 ASP 96 HA 0.07 0.21 0.80 -0.75 4.63 4.95 3f7iA1 ASP 96 HB2 -0.36 -0.03 -0.04 -0.04 2.71 2.23 3f7iA1 ASP 96 HB3 -0.16 0.02 0.08 -0.04 2.70 2.60 3f7iA1 TRP 97 H 0.27 0.51 -0.29 -0.55 7.97 7.92 3f7iA1 TRP 97 HA -0.29 0.11 0.49 -0.75 4.62 4.18 3f7iA1 TRP 97 HB2 0.10 -0.01 0.15 -0.04 3.23 3.43 3f7iA1 TRP 97 HB3 -0.01 0.05 0.13 -0.04 3.23 3.35 3f7iA1 TRP 97 HD1 -0.13 -0.05 -0.33 -0.04 7.22 6.66 3f7iA1 TRP 97 HE1 -0.25 0.43 -0.14 -0.04 10.20 10.20 3f7iA1 TRP 97 HE3 -1.26 0.03 -0.02 -0.04 7.59 6.30 3f7iA1 TRP 97 HZ2 -0.59 0.00 -0.06 -0.04 7.44 6.74 3f7iA1 TRP 97 HZ3 -0.17 0.02 -0.27 -0.04 7.13 6.68 3f7iA1 TRP 97 HH2 -0.51 0.13 -0.03 -0.04 7.19 6.73 3f7iA1 PRO 98 HA -0.20 0.17 0.55 -0.51 4.44 4.45 3f7iA1 PRO 98 HB2 -0.29 -0.02 0.03 -0.04 2.28 1.95 3f7iA1 PRO 98 HB3 -0.20 0.07 0.07 -0.04 2.02 1.92 3f7iA1 PRO 98 HG2 -0.76 -0.04 -0.08 -0.04 2.03 1.11 3f7iA1 PRO 98 HG3 -0.33 0.04 -0.10 -0.04 2.03 1.59 3f7iA1 PRO 98 HD2 -1.68 0.02 0.17 -0.04 3.68 2.15 3f7iA1 PRO 98 HD3 -0.32 0.31 0.22 -0.04 3.65 3.82 3f7iA1 LEU 99 H -1.55 0.15 -0.36 -0.55 8.37 6.06 3f7iA1 LEU 99 HA -0.21 0.19 0.80 -0.75 4.35 4.37 3f7iA1 LEU 99 HB2 -0.57 0.10 0.03 -0.04 1.64 1.15 3f7iA1 LEU 99 HB3 -0.08 -0.11 0.07 -0.04 1.64 1.47 3f7iA1 LEU 99 HG -0.63 -0.05 -0.32 -0.04 1.64 0.60 3f7iA1 LEU 99 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.62 3f7iA1 LEU 99 HD23 -0.14 0.04 -0.09 -0.04 0.89 0.66 3f7iA1 THR 100 H -0.01 0.28 -0.24 -0.55 8.28 7.76 3f7iA1 THR 100 HA 0.30 0.09 0.16 -0.75 4.39 4.18 3f7iA1 THR 100 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 3f7iA1 THR 100 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 3f7iA1 ALA 101 H 0.03 0.08 -0.13 -0.55 8.40 7.83 3f7iA1 ALA 101 HA 0.02 0.10 0.42 -0.75 4.34 4.13 3f7iA1 ALA 101 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 3f7iA1 GLU 102 H 0.03 -0.00 -0.38 -0.55 8.60 7.70 3f7iA1 GLU 102 HA 0.04 0.03 0.26 -0.75 4.29 3.87 3f7iA1 GLU 102 HB2 0.03 0.04 0.01 -0.04 2.09 2.12 3f7iA1 GLU 102 HB3 0.06 -0.05 -0.09 -0.04 1.99 1.87 3f7iA1 GLU 102 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3f7iA1 GLU 102 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 3f7iA1 VAL 103 H 0.14 0.65 -0.18 -0.55 8.24 8.30 3f7iA1 VAL 103 HA 0.02 0.19 0.69 -0.75 4.13 4.28 3f7iA1 VAL 103 HB 0.18 -0.06 0.04 -0.04 2.12 2.25 3f7iA1 VAL 103 HG13 -0.47 0.02 -0.13 -0.04 0.97 0.34 3f7iA1 VAL 103 HG23 0.24 -0.04 -0.30 -0.04 0.95 0.81 3f7iA1 PRO 104 HA -0.09 0.29 0.46 -0.51 4.44 4.58 3f7iA1 PRO 104 HB2 -0.13 -0.27 0.12 -0.04 2.28 1.96 3f7iA1 PRO 104 HB3 -0.08 0.04 0.13 -0.04 2.02 2.06 3f7iA1 PRO 104 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 3f7iA1 PRO 104 HG3 -0.02 0.18 0.07 -0.04 2.03 2.22 3f7iA1 PRO 104 HD2 -0.05 0.05 0.13 -0.04 3.68 3.77 3f7iA1 PRO 104 HD3 0.00 0.28 -0.16 -0.04 3.65 3.73 3f7iA1 PRO 105 HA -1.54 0.07 0.50 -0.51 4.44 2.96 3f7iA1 PRO 105 HB2 -0.29 -0.00 0.06 -0.04 2.28 2.00 3f7iA1 PRO 105 HB3 -0.63 0.08 0.12 -0.04 2.02 1.56 3f7iA1 PRO 105 HG2 -0.07 0.09 0.10 -0.04 2.03 2.11 3f7iA1 PRO 105 HG3 -0.50 0.05 0.11 -0.04 2.03 1.64 3f7iA1 PRO 105 HD2 -0.12 0.08 0.25 -0.04 3.68 3.84 3f7iA1 PRO 105 HD3 -0.07 0.26 0.18 -0.04 3.65 3.98 3f7iA1 GLU 106 H -0.24 0.15 -0.21 -0.55 8.60 7.75 3f7iA1 GLU 106 HA -0.16 0.08 0.36 -0.75 4.29 3.81 3f7iA1 GLU 106 HB2 -0.10 -0.01 0.05 -0.04 2.09 1.99 3f7iA1 GLU 106 HB3 -0.07 0.04 -0.02 -0.04 1.99 1.89 3f7iA1 GLU 106 HG2 -0.04 0.04 0.01 -0.04 2.34 2.30 3f7iA1 GLU 106 HG3 -0.07 0.01 0.02 -0.04 2.34 2.26 3f7iA1 LEU 107 H -0.22 0.21 -0.26 -0.55 8.37 7.55 3f7iA1 LEU 107 HA -0.11 0.07 0.49 -0.75 4.35 4.04 3f7iA1 LEU 107 HB2 -0.17 0.18 0.10 -0.04 1.64 1.71 3f7iA1 LEU 107 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.50 3f7iA1 LEU 107 HG -0.07 -0.07 0.04 -0.04 1.64 1.50 3f7iA1 LEU 107 HD13 0.00 0.02 0.05 -0.04 0.93 0.95 3f7iA1 LEU 107 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3f7iA1 LEU 108 H -0.48 0.45 -0.14 -0.55 8.37 7.65 3f7iA1 LEU 108 HA -0.18 -0.02 0.34 -0.75 4.35 3.74 3f7iA1 LEU 108 HB2 -1.22 0.07 0.09 -0.04 1.64 0.53 3f7iA1 LEU 108 HB3 -0.47 -0.02 -0.15 -0.04 1.64 0.96 3f7iA1 LEU 108 HG -0.72 0.01 -0.14 -0.04 1.64 0.74 3f7iA1 LEU 108 HD13 -1.50 -0.00 -0.22 -0.04 0.93 -0.84 3f7iA1 LEU 108 HD23 -1.24 -0.02 -0.12 -0.04 0.89 -0.54 3f7iA1 ALA 109 H -0.39 0.71 -0.08 -0.55 8.40 8.10 3f7iA1 ALA 109 HA 0.06 0.33 0.39 -0.75 4.34 4.36 3f7iA1 ALA 109 HB3 -0.03 0.01 0.02 -0.04 1.41 1.36 3f7iA1 ALA 110 H -0.13 0.45 -0.23 -0.55 8.40 7.95 3f7iA1 ALA 110 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 3f7iA1 ALA 110 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3f7iA1 ALA 111 H -0.34 0.37 -0.49 -0.55 8.40 7.40 3f7iA1 ALA 111 HA -2.30 0.09 0.51 -0.75 4.34 1.88 3f7iA1 ALA 111 HB3 -0.75 -0.01 -0.02 -0.04 1.41 0.59 3f7iA1 GLY 112 H -0.09 0.50 -0.55 -0.55 8.43 7.74 3f7iA1 GLY 112 HA2 -0.08 0.06 0.27 -0.51 4.01 3.74 3f7iA1 GLY 112 HA3 -0.09 -0.04 0.54 -0.51 4.01 3.91 3f7iA1 PHE 113 H -0.07 0.50 -0.11 -0.55 8.34 8.11 3f7iA1 PHE 113 HA -0.07 0.21 0.46 -0.75 4.62 4.47 3f7iA1 PHE 113 HB2 -0.08 -0.00 -0.17 -0.04 3.15 2.86 3f7iA1 PHE 113 HB3 -0.04 -0.04 -0.19 -0.04 3.06 2.75 3f7iA1 PHE 113 HD2 -0.12 -0.02 -0.31 -0.04 7.28 6.78 3f7iA1 PHE 113 HE2 0.02 0.05 -0.13 -0.04 7.38 7.27 3f7iA1 PHE 113 HZ -0.11 -0.03 -0.10 -0.04 7.32 7.05 3f7iA1 PHE 114 H -0.35 0.57 0.34 -0.55 8.34 8.34 3f7iA1 PHE 114 HA -0.10 0.21 0.73 -0.75 4.62 4.70 3f7iA1 PHE 114 HB2 -0.15 0.05 0.09 -0.04 3.15 3.10 3f7iA1 PHE 114 HB3 -0.07 0.00 0.04 -0.04 3.06 3.00 3f7iA1 PHE 114 HD2 -0.03 0.10 -0.29 -0.04 7.28 7.02 3f7iA1 PHE 114 HE2 0.15 -0.03 -0.24 -0.04 7.38 7.22 3f7iA1 PHE 114 HZ 0.21 -0.00 -0.17 -0.04 7.32 7.32 3f7iA1 HIS 115 H -0.82 0.18 0.02 -0.55 8.41 7.25 3f7iA1 HIS 115 HA -0.29 0.13 0.65 -0.75 4.63 4.37 3f7iA1 HIS 115 HB2 -1.53 -0.04 -0.06 -0.04 3.26 1.59 3f7iA1 HIS 115 HB3 -0.51 0.23 -0.06 -0.04 3.20 2.82 3f7iA1 HIS 115 HD2 0.25 0.32 -0.06 -0.04 6.97 7.43 3f7iA1 HIS 115 HE1 0.05 0.15 -0.19 -0.04 7.75 7.72 3f7iA1 THR 116 H 0.02 0.65 0.31 -0.55 8.28 8.71 3f7iA1 THR 116 HA 0.07 0.10 0.42 -0.75 4.39 4.23 3f7iA1 THR 116 HB -0.08 -0.01 0.05 -0.04 4.32 4.24 3f7iA1 THR 116 HG23 -0.04 0.02 -0.19 -0.04 1.22 0.97 3f7iA1 GLY 117 H -1.20 0.10 -0.29 -0.55 8.43 6.50 3f7iA1 GLY 117 HA2 -0.69 0.03 0.22 -0.51 4.01 3.05 3f7iA1 GLY 117 HA3 -0.35 0.16 0.64 -0.51 4.01 3.95 3f7iA1 HIS 118 H -0.16 0.09 -0.26 -0.55 8.41 7.53 3f7iA1 HIS 118 HA -0.03 0.17 0.91 -0.75 4.63 4.93 3f7iA1 HIS 118 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.22 3f7iA1 HIS 118 HB3 -0.00 -0.03 -0.03 -0.04 3.20 3.10 3f7iA1 HIS 118 HD2 -0.03 0.18 -0.16 -0.04 6.97 6.91 3f7iA1 HIS 118 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 3f7iA1 GLN 119 H 0.09 0.18 0.12 -0.55 8.47 8.31 3f7iA1 GLN 119 HA 0.02 0.08 0.34 -0.75 4.36 4.04 3f7iA1 GLN 119 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 3f7iA1 GLN 119 HB3 0.02 -0.07 0.22 -0.04 2.02 2.14 3f7iA1 GLN 119 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 3f7iA1 GLN 119 HG3 -0.00 0.05 0.07 -0.04 2.39 2.47 3f7iA1 GLN 119 HE21 -0.14 0.04 -0.01 -0.04 6.97 6.83 3f7iA1 GLN 119 HE22 -0.05 0.04 0.03 -0.04 7.69 7.68 3f7iA1 ASP 120 H 0.06 0.06 0.19 -0.55 8.40 8.16 3f7iA1 ASP 120 HA -0.09 0.25 0.84 -0.75 4.63 4.87 3f7iA1 ASP 120 HB2 -0.11 0.04 0.17 -0.04 2.71 2.76 3f7iA1 ASP 120 HB3 -0.34 0.03 0.03 -0.04 2.70 2.38 3f7iA1 LYS 121 H 0.25 0.50 -0.07 -0.55 8.42 8.55 3f7iA1 LYS 121 HA 0.23 0.16 0.63 -0.75 4.32 4.59 3f7iA1 LYS 121 HB2 0.14 0.07 0.19 -0.04 1.87 2.23 3f7iA1 LYS 121 HB3 0.08 0.04 -0.01 -0.04 1.79 1.85 3f7iA1 LYS 121 HG2 0.06 0.01 -0.05 -0.04 1.46 1.44 3f7iA1 LYS 121 HG3 0.10 -0.16 0.03 -0.04 1.46 1.39 3f7iA1 LYS 121 HD2 0.12 -0.00 -0.07 -0.04 1.69 1.70 3f7iA1 LYS 121 HD3 0.08 0.03 -0.04 -0.04 1.68 1.70 3f7iA1 LYS 121 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 3f7iA1 LYS 121 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3f7iA1 VAL 122 H 0.25 0.72 0.48 -0.55 8.24 9.14 3f7iA1 VAL 122 HA -0.02 0.15 1.01 -0.75 4.13 4.51 3f7iA1 VAL 122 HB -0.02 0.00 -0.04 -0.04 2.12 2.02 3f7iA1 VAL 122 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.67 3f7iA1 VAL 122 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 3f7iA1 ARG 123 H -0.48 0.53 0.30 -0.55 8.46 8.25 3f7iA1 ARG 123 HA -0.10 0.29 0.83 -0.75 4.34 4.61 3f7iA1 ARG 123 HB2 -0.38 -0.03 -0.35 -0.04 1.90 1.10 3f7iA1 ARG 123 HB3 -1.02 -0.03 -0.14 -0.04 1.80 0.57 3f7iA1 ARG 123 HG2 -0.35 0.02 -0.34 -0.04 1.67 0.96 3f7iA1 ARG 123 HG3 -0.33 0.05 -0.58 -0.04 1.67 0.76 3f7iA1 ARG 123 HD2 -0.67 -0.05 -0.17 -0.04 3.22 2.29 3f7iA1 ARG 123 HD3 -1.77 0.09 -0.10 -0.04 3.22 1.40 3f7iA1 CYS 124 H -0.06 0.54 0.12 -0.55 8.50 8.56 3f7iA1 CYS 124 HA -0.14 0.38 0.59 -0.75 4.58 4.66 3f7iA1 CYS 124 HB2 -0.55 0.16 0.05 -0.04 2.97 2.58 3f7iA1 CYS 124 HB3 -0.14 -0.16 0.19 -0.04 2.97 2.82 3f7iA1 PHE 125 H 0.31 0.66 0.31 -0.55 8.34 9.06 3f7iA1 PHE 125 HA 0.42 0.09 0.35 -0.75 4.62 4.72 3f7iA1 PHE 125 HB2 -0.10 0.04 -0.04 -0.04 3.15 3.01 3f7iA1 PHE 125 HB3 0.03 0.18 0.08 -0.04 3.06 3.31 3f7iA1 PHE 125 HD2 -0.17 0.13 -0.10 -0.04 7.28 7.10 3f7iA1 PHE 125 HE2 -0.87 0.00 -0.02 -0.04 7.38 6.46 3f7iA1 PHE 125 HZ -0.16 0.01 0.01 -0.04 7.32 7.14 3f7iA1 PHE 126 H -0.52 0.05 -0.23 -0.55 8.34 7.09 3f7iA1 PHE 126 HA -0.43 0.09 0.67 -0.75 4.62 4.20 3f7iA1 PHE 126 HB2 -1.44 0.09 0.07 -0.04 3.15 1.83 3f7iA1 PHE 126 HB3 -0.30 -0.11 0.13 -0.04 3.06 2.74 3f7iA1 PHE 126 HD2 -0.10 0.03 -0.16 -0.04 7.28 7.00 3f7iA1 PHE 126 HE2 0.07 0.07 -0.07 -0.04 7.38 7.41 3f7iA1 PHE 126 HZ 0.05 0.12 -0.15 -0.04 7.32 7.30 3f7iA1 CYS 127 H 0.10 0.03 0.08 -0.55 8.50 8.17 3f7iA1 CYS 127 HA 0.12 0.26 0.76 -0.75 4.58 4.97 3f7iA1 CYS 127 HB2 0.09 0.11 0.13 -0.04 2.97 3.26 3f7iA1 CYS 127 HB3 0.22 -0.11 0.12 -0.04 2.97 3.16 3f7iA1 TYR 128 H 0.10 0.14 -0.28 -0.55 8.29 7.70 3f7iA1 TYR 128 HA 0.03 0.25 0.23 -0.75 4.56 4.31 3f7iA1 TYR 128 HB2 -0.00 -0.03 -0.39 -0.04 3.06 2.59 3f7iA1 TYR 128 HB3 -0.02 0.07 0.15 -0.04 2.98 3.13 3f7iA1 TYR 128 HD2 0.10 0.01 -0.05 -0.04 7.15 7.18 3f7iA1 TYR 128 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 3f7iA1 GLY 129 H -0.29 -0.12 -0.32 -0.55 8.43 7.16 3f7iA1 GLY 129 HA2 -0.45 0.12 0.49 -0.51 4.01 3.67 3f7iA1 GLY 129 HA3 -1.73 0.02 0.23 -0.51 4.01 2.03 3f7iA1 GLY 130 H -0.03 0.17 0.22 -0.55 8.43 8.24 3f7iA1 GLY 130 HA2 -0.04 0.27 1.01 -0.51 4.01 4.73 3f7iA1 GLY 130 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.79 3f7iA1 LEU 131 H 0.04 0.60 0.30 -0.55 8.37 8.76 3f7iA1 LEU 131 HA -0.22 0.14 0.76 -0.75 4.35 4.28 3f7iA1 LEU 131 HB2 -0.05 -0.05 -0.03 -0.04 1.64 1.47 3f7iA1 LEU 131 HB3 -0.66 0.04 -0.05 -0.04 1.64 0.92 3f7iA1 LEU 131 HG 0.28 -0.03 -0.52 -0.04 1.64 1.33 3f7iA1 LEU 131 HD13 -0.09 0.00 -0.23 -0.04 0.93 0.58 3f7iA1 LEU 131 HD23 -0.61 0.04 0.01 -0.04 0.89 0.29 3f7iA1 GLN 132 H -0.30 0.27 0.11 -0.55 8.47 8.01 3f7iA1 GLN 132 HA 0.22 0.28 0.53 -0.75 4.36 4.64 3f7iA1 GLN 132 HB2 0.07 -0.17 0.04 -0.04 2.15 2.05 3f7iA1 GLN 132 HB3 0.05 0.04 -0.18 -0.04 2.02 1.90 3f7iA1 GLN 132 HG2 -0.10 0.02 -0.11 -0.04 2.40 2.17 3f7iA1 GLN 132 HG3 -0.09 0.06 -0.25 -0.04 2.39 2.07 3f7iA1 GLN 132 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.86 3f7iA1 GLN 132 HE22 -0.06 0.03 -0.07 -0.04 7.69 7.55 3f7iA1 SER 133 H 0.06 0.06 0.08 -0.55 8.46 8.11 3f7iA1 SER 133 HA 0.01 0.02 0.31 -0.75 4.49 4.07 3f7iA1 SER 133 HB2 -0.15 0.16 0.03 -0.04 3.95 3.95 3f7iA1 SER 133 HB3 -0.06 0.02 0.13 -0.04 3.93 3.98 3f7iA1 TRP 134 H 0.36 -0.01 -0.14 -0.55 7.97 7.63 3f7iA1 TRP 134 HA 0.03 0.09 0.39 -0.75 4.62 4.39 3f7iA1 TRP 134 HB2 0.08 -0.07 -0.01 -0.04 3.23 3.19 3f7iA1 TRP 134 HB3 0.10 0.08 -0.11 -0.04 3.23 3.26 3f7iA1 TRP 134 HD1 0.14 -0.09 -0.04 -0.04 7.22 7.19 3f7iA1 TRP 134 HE1 0.02 0.19 -0.15 -0.04 10.20 10.23 3f7iA1 TRP 134 HE3 0.06 0.03 -0.12 -0.04 7.59 7.52 3f7iA1 TRP 134 HZ2 -0.62 -0.00 -0.14 -0.04 7.44 6.63 3f7iA1 TRP 134 HZ3 0.01 -0.07 -0.37 -0.04 7.13 6.67 3f7iA1 TRP 134 HH2 -0.34 0.00 -0.11 -0.04 7.19 6.69 3f7iA1 LYS 135 H 0.19 0.14 0.15 -0.55 8.42 8.34 3f7iA1 LYS 135 HA 0.10 0.14 0.81 -0.75 4.32 4.61 3f7iA1 LYS 135 HB2 0.09 -0.02 0.03 -0.04 1.87 1.93 3f7iA1 LYS 135 HB3 0.06 0.03 0.05 -0.04 1.79 1.89 3f7iA1 LYS 135 HG2 0.02 0.08 -0.03 -0.04 1.46 1.49 3f7iA1 LYS 135 HG3 0.03 0.00 -0.01 -0.04 1.46 1.44 3f7iA1 LYS 135 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 3f7iA1 LYS 135 HD3 0.04 0.09 -0.40 -0.04 1.68 1.37 3f7iA1 LYS 135 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 3f7iA1 LYS 135 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3f7iA1 ARG 136 H 0.07 0.11 0.10 -0.55 8.46 8.19 3f7iA1 ARG 136 HA 0.09 0.07 0.35 -0.75 4.34 4.10 3f7iA1 ARG 136 HB2 0.05 0.05 0.08 -0.04 1.90 2.04 3f7iA1 ARG 136 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 3f7iA1 ARG 136 HG2 0.04 -0.05 0.11 -0.04 1.67 1.73 3f7iA1 ARG 136 HG3 0.04 0.05 -0.05 -0.04 1.67 1.67 3f7iA1 ARG 136 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 3f7iA1 ARG 136 HD3 0.02 -0.02 0.02 -0.04 3.22 3.21 3f7iA1 GLY 137 H 0.09 0.61 0.35 -0.55 8.43 8.94 3f7iA1 GLY 137 HA2 0.08 0.03 0.40 -0.51 4.01 4.00 3f7iA1 GLY 137 HA3 0.07 0.03 0.49 -0.51 4.01 4.10 3f7iA1 ASP 138 H 0.18 0.51 -0.30 -0.55 8.40 8.24 3f7iA1 ASP 138 HA 0.18 0.00 0.46 -0.75 4.63 4.52 3f7iA1 ASP 138 HB2 0.49 0.11 0.09 -0.04 2.71 3.36 3f7iA1 ASP 138 HB3 0.57 -0.06 -0.18 -0.04 2.70 2.99 3f7iA1 ASP 139 H 0.21 0.13 0.15 -0.55 8.40 8.34 3f7iA1 ASP 139 HA 0.18 0.25 0.78 -0.75 4.63 5.09 3f7iA1 ASP 139 HB2 0.16 0.16 0.08 -0.04 2.71 3.08 3f7iA1 ASP 139 HB3 0.21 -0.06 0.21 -0.04 2.70 3.02 3f7iA1 PRO 140 HA 0.56 0.06 0.27 -0.51 4.44 4.81 3f7iA1 PRO 140 HB2 -0.03 0.09 -0.09 -0.04 2.28 2.22 3f7iA1 PRO 140 HB3 0.10 0.05 -0.06 -0.04 2.02 2.07 3f7iA1 PRO 140 HG2 -0.17 -0.06 -0.32 -0.04 2.03 1.45 3f7iA1 PRO 140 HG3 -0.27 0.07 -0.11 -0.04 2.03 1.69 3f7iA1 PRO 140 HD2 0.08 0.06 0.14 -0.04 3.68 3.92 3f7iA1 PRO 140 HD3 0.09 0.46 0.21 -0.04 3.65 4.36 3f7iA1 TRP 141 H 0.34 0.15 -0.16 -0.55 7.97 7.74 3f7iA1 TRP 141 HA 0.36 0.12 0.42 -0.75 4.62 4.76 3f7iA1 TRP 141 HB2 0.16 -0.04 0.05 -0.04 3.23 3.36 3f7iA1 TRP 141 HB3 0.15 0.06 -0.09 -0.04 3.23 3.31 3f7iA1 TRP 141 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.14 3f7iA1 TRP 141 HE1 -0.03 0.02 -0.11 -0.04 10.20 10.04 3f7iA1 TRP 141 HE3 0.11 -0.07 0.07 -0.04 7.59 7.66 3f7iA1 TRP 141 HZ2 -0.09 0.10 -0.01 -0.04 7.44 7.40 3f7iA1 TRP 141 HZ3 -0.29 -0.11 -0.03 -0.04 7.13 6.66 3f7iA1 TRP 141 HH2 -0.60 -0.01 -0.11 -0.04 7.19 6.43 3f7iA1 THR 142 H 0.46 0.08 -0.23 -0.55 8.28 8.04 3f7iA1 THR 142 HA 0.28 0.09 0.41 -0.75 4.39 4.41 3f7iA1 THR 142 HB 0.21 0.07 0.16 -0.04 4.32 4.73 3f7iA1 THR 142 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 3f7iA1 GLU 143 H 0.35 0.52 -0.11 -0.55 8.60 8.81 3f7iA1 GLU 143 HA 0.14 0.05 0.39 -0.75 4.29 4.12 3f7iA1 GLU 143 HB2 0.32 0.08 0.01 -0.04 2.09 2.46 3f7iA1 GLU 143 HB3 0.12 -0.01 -0.04 -0.04 1.99 2.02 3f7iA1 GLU 143 HG2 0.24 0.08 -0.07 -0.04 2.34 2.55 3f7iA1 GLU 143 HG3 -0.10 -0.03 -0.12 -0.04 2.34 2.05 3f7iA1 HIS 144 H 0.64 0.53 -0.22 -0.55 8.41 8.82 3f7iA1 HIS 144 HA 0.71 -0.03 0.37 -0.75 4.63 4.93 3f7iA1 HIS 144 HB2 0.62 0.16 0.16 -0.04 3.26 4.16 3f7iA1 HIS 144 HB3 0.63 0.08 0.09 -0.04 3.20 3.96 3f7iA1 HIS 144 HD2 0.57 0.01 0.06 -0.04 6.97 7.57 3f7iA1 HIS 144 HE1 -0.14 -0.07 0.08 -0.04 7.75 7.58 3f7iA1 ALA 145 H 0.47 0.48 -0.20 -0.55 8.40 8.61 3f7iA1 ALA 145 HA 0.29 0.01 0.26 -0.75 4.34 4.15 3f7iA1 ALA 145 HB3 0.23 0.01 0.03 -0.04 1.41 1.63 3f7iA1 LYS 146 H 0.07 0.54 -0.12 -0.55 8.42 8.36 3f7iA1 LYS 146 HA -0.40 0.06 0.41 -0.75 4.32 3.63 3f7iA1 LYS 146 HB2 -0.28 0.08 0.11 -0.04 1.87 1.74 3f7iA1 LYS 146 HB3 -0.53 0.02 0.15 -0.04 1.79 1.39 3f7iA1 LYS 146 HG2 -1.33 -0.01 -0.14 -0.04 1.46 -0.07 3f7iA1 LYS 146 HG3 -0.64 0.04 0.03 -0.04 1.46 0.84 3f7iA1 LYS 146 HD2 -0.70 -0.03 -0.02 -0.04 1.69 0.89 3f7iA1 LYS 146 HD3 -0.62 -0.03 -0.02 -0.04 1.68 0.97 3f7iA1 LYS 146 HE2 -0.26 0.06 -0.01 -0.04 2.99 2.74 3f7iA1 LYS 146 HE3 -0.16 0.00 -0.11 -0.04 2.99 2.67 3f7iA1 TRP 147 H 0.02 0.44 -0.18 -0.55 7.97 7.70 3f7iA1 TRP 147 HA -0.20 0.12 0.56 -0.75 4.62 4.35 3f7iA1 TRP 147 HB2 -0.85 0.06 0.04 -0.04 3.23 2.43 3f7iA1 TRP 147 HB3 -0.97 -0.06 0.02 -0.04 3.23 2.18 3f7iA1 TRP 147 HD1 -0.21 0.11 0.03 -0.04 7.22 7.11 3f7iA1 TRP 147 HE1 -0.22 -0.05 -0.01 -0.04 10.20 9.88 3f7iA1 TRP 147 HE3 -0.17 0.02 0.04 -0.04 7.59 7.44 3f7iA1 TRP 147 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 3f7iA1 TRP 147 HZ3 -0.07 -0.02 0.01 -0.04 7.13 7.00 3f7iA1 TRP 147 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 3f7iA1 PHE 148 H 0.24 0.52 -0.13 -0.55 8.34 8.42 3f7iA1 PHE 148 HA 0.24 0.15 0.88 -0.75 4.62 5.13 3f7iA1 PHE 148 HB2 0.49 0.06 0.23 -0.04 3.15 3.89 3f7iA1 PHE 148 HB3 0.28 -0.14 0.16 -0.04 3.06 3.32 3f7iA1 PHE 148 HD2 0.26 0.04 -0.01 -0.04 7.28 7.53 3f7iA1 PHE 148 HE2 0.13 0.02 -0.18 -0.04 7.38 7.30 3f7iA1 PHE 148 HZ -0.01 0.25 -0.11 -0.04 7.32 7.41 3f7iA1 PRO 149 HA 0.12 0.05 0.33 -0.51 4.44 4.43 3f7iA1 PRO 149 HB2 -0.19 -0.06 -0.03 -0.04 2.28 1.95 3f7iA1 PRO 149 HB3 -0.29 0.24 0.10 -0.04 2.02 2.03 3f7iA1 PRO 149 HG2 -0.02 -0.07 -0.02 -0.04 2.03 1.87 3f7iA1 PRO 149 HG3 -0.19 0.09 -0.01 -0.04 2.03 1.88 3f7iA1 PRO 149 HD2 0.17 0.12 -0.14 -0.04 3.68 3.80 3f7iA1 PRO 149 HD3 0.17 0.29 -0.45 -0.04 3.65 3.62 3f7iA1 GLY 150 H 0.16 0.10 -0.41 -0.55 8.43 7.73 3f7iA1 GLY 150 HA2 0.05 0.13 0.54 -0.51 4.01 4.22 3f7iA1 GLY 150 HA3 0.09 0.00 0.24 -0.51 4.01 3.84 3f7iA1 CYS 151 H 0.19 0.51 -0.22 -0.55 8.50 8.44 3f7iA1 CYS 151 HA 0.16 0.03 0.44 -0.75 4.58 4.46 3f7iA1 CYS 151 HB2 0.31 0.12 0.17 -0.04 2.97 3.53 3f7iA1 CYS 151 HB3 0.11 0.10 0.14 -0.04 2.97 3.28 3f7iA1 GLN 152 H -0.00 0.18 0.19 -0.55 8.47 8.30 3f7iA1 GLN 152 HA -0.12 0.14 0.40 -0.75 4.36 4.03 3f7iA1 GLN 152 HB2 -0.30 0.01 0.07 -0.04 2.15 1.89 3f7iA1 GLN 152 HB3 -0.15 0.01 0.04 -0.04 2.02 1.88 3f7iA1 GLN 152 HG2 0.10 0.08 0.09 -0.04 2.40 2.64 3f7iA1 GLN 152 HG3 0.12 0.06 0.03 -0.04 2.39 2.56 3f7iA1 GLN 152 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 3f7iA1 GLN 152 HE22 0.03 0.37 -0.11 -0.04 7.69 7.94 3f7iA1 PHE 153 H -0.74 0.04 -0.07 -0.55 8.34 7.03 3f7iA1 PHE 153 HA -0.36 0.14 0.58 -0.75 4.62 4.23 3f7iA1 PHE 153 HB2 -0.60 0.02 0.09 -0.04 3.15 2.62 3f7iA1 PHE 153 HB3 -0.25 -0.10 0.07 -0.04 3.06 2.74 3f7iA1 PHE 153 HD2 0.15 -0.01 -0.07 -0.04 7.28 7.30 3f7iA1 PHE 153 HE2 0.16 0.03 -0.24 -0.04 7.38 7.29 3f7iA1 PHE 153 HZ 0.25 0.12 -0.01 -0.04 7.32 7.64 3f7iA1 LEU 154 H -0.07 0.04 -0.26 -0.55 8.37 7.54 3f7iA1 LEU 154 HA -0.16 0.07 0.42 -0.75 4.35 3.93 3f7iA1 LEU 154 HB2 -0.31 -0.02 0.02 -0.04 1.64 1.29 3f7iA1 LEU 154 HB3 -0.07 0.17 0.03 -0.04 1.64 1.74 3f7iA1 LEU 154 HG -0.05 0.00 -0.39 -0.04 1.64 1.16 3f7iA1 LEU 154 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 3f7iA1 LEU 154 HD23 0.15 0.03 -0.18 -0.04 0.89 0.85 3f7iA1 LEU 155 H -0.14 0.44 -0.23 -0.55 8.37 7.89 3f7iA1 LEU 155 HA -0.13 0.02 0.31 -0.75 4.35 3.80 3f7iA1 LEU 155 HB2 -0.07 0.12 0.01 -0.04 1.64 1.67 3f7iA1 LEU 155 HB3 -0.11 0.05 0.13 -0.04 1.64 1.67 3f7iA1 LEU 155 HG -0.08 0.01 -0.25 -0.04 1.64 1.28 3f7iA1 LEU 155 HD13 -0.06 -0.04 -0.07 -0.04 0.93 0.73 3f7iA1 LEU 155 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3f7iA1 ARG 156 H -0.22 0.63 -0.12 -0.55 8.46 8.20 3f7iA1 ARG 156 HA -0.14 -0.01 0.35 -0.75 4.34 3.79 3f7iA1 ARG 156 HB2 -0.14 0.06 0.16 -0.04 1.90 1.94 3f7iA1 ARG 156 HB3 -0.20 0.04 0.13 -0.04 1.80 1.73 3f7iA1 ARG 156 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.55 3f7iA1 ARG 156 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.55 3f7iA1 ARG 156 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 3f7iA1 ARG 156 HD3 -0.05 0.00 0.03 -0.04 3.22 3.16 3f7iA1 SER 157 H -0.44 0.43 -0.29 -0.55 8.46 7.62 3f7iA1 SER 157 HA -0.29 0.03 0.43 -0.75 4.49 3.91 3f7iA1 SER 157 HB2 -0.80 0.00 0.14 -0.04 3.95 3.25 3f7iA1 SER 157 HB3 -0.43 -0.05 0.03 -0.04 3.93 3.43 3f7iA1 LYS 158 H -0.52 0.57 0.02 -0.55 8.42 7.93 3f7iA1 LYS 158 HA -0.59 0.14 0.75 -0.75 4.32 3.86 3f7iA1 LYS 158 HB2 -0.56 0.14 0.06 -0.04 1.87 1.47 3f7iA1 LYS 158 HB3 -0.98 -0.10 0.04 -0.04 1.79 0.71 3f7iA1 LYS 158 HG2 -2.06 -0.02 -0.06 -0.04 1.46 -0.72 3f7iA1 LYS 158 HG3 -1.71 -0.05 -0.03 -0.04 1.46 -0.37 3f7iA1 LYS 158 HD2 -1.06 0.12 -0.14 -0.04 1.69 0.57 3f7iA1 LYS 158 HD3 -2.49 -0.02 -0.09 -0.04 1.68 -0.96 3f7iA1 LYS 158 HE2 -1.50 -0.08 -0.05 -0.04 2.99 1.32 3f7iA1 LYS 158 HE3 -1.73 0.00 -0.01 -0.04 2.99 1.21 3f7iA1 GLY 159 H -0.24 0.45 0.07 -0.55 8.43 8.17 3f7iA1 GLY 159 HA2 -0.11 0.12 0.40 -0.51 4.01 3.92 3f7iA1 GLY 159 HA3 -0.10 0.05 0.53 -0.51 4.01 3.98 3f7iA1 GLN 160 H -0.05 0.16 0.18 -0.55 8.47 8.22 3f7iA1 GLN 160 HA -0.03 0.14 0.37 -0.75 4.36 4.10 3f7iA1 GLN 160 HB2 -0.03 0.04 0.13 -0.04 2.15 2.24 3f7iA1 GLN 160 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 3f7iA1 GLN 160 HG2 -0.03 0.03 0.00 -0.04 2.40 2.36 3f7iA1 GLN 160 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.25 3f7iA1 GLN 160 HE21 -0.05 0.11 -0.01 -0.04 6.97 6.99 3f7iA1 GLN 160 HE22 -0.04 -0.05 0.02 -0.04 7.69 7.58 3f7iA1 GLU 161 H -0.02 0.10 -0.04 -0.55 8.60 8.10 3f7iA1 GLU 161 HA -0.01 0.08 0.39 -0.75 4.29 3.99 3f7iA1 GLU 161 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 3f7iA1 GLU 161 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.98 3f7iA1 GLU 161 HG2 -0.02 0.02 0.03 -0.04 2.34 2.34 3f7iA1 GLU 161 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 3f7iA1 TYR 162 H 0.08 0.19 -0.31 -0.55 8.29 7.70 3f7iA1 TYR 162 HA -0.05 0.04 0.41 -0.75 4.56 4.20 3f7iA1 TYR 162 HB2 -0.13 0.04 0.07 -0.04 3.06 3.01 3f7iA1 TYR 162 HB3 -0.14 0.19 -0.08 -0.04 2.98 2.91 3f7iA1 TYR 162 HD2 -0.09 0.02 -0.14 -0.04 7.15 6.89 3f7iA1 TYR 162 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 3f7iA1 ILE 163 H 0.07 0.29 -0.25 -0.55 8.25 7.80 3f7iA1 ILE 163 HA -0.00 0.03 0.33 -0.75 4.18 3.79 3f7iA1 ILE 163 HB -0.01 0.04 0.13 -0.04 1.89 2.01 3f7iA1 ILE 163 HG12 0.11 -0.05 -0.06 -0.04 1.49 1.45 3f7iA1 ILE 163 HG13 0.08 0.14 -0.02 -0.04 1.21 1.36 3f7iA1 ILE 163 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 3f7iA1 ILE 163 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 3f7iA1 ASN 164 H -0.02 0.61 -0.06 -0.55 8.53 8.51 3f7iA1 ASN 164 HA -0.01 -0.01 0.40 -0.75 4.76 4.38 3f7iA1 ASN 164 HB2 -0.02 0.05 0.15 -0.04 2.88 3.01 3f7iA1 ASN 164 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 3f7iA1 ASN 164 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 3f7iA1 ASN 164 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 3f7iA1 ASN 165 H -0.07 0.46 -0.26 -0.55 8.53 8.10 3f7iA1 ASN 165 HA -0.05 0.03 0.39 -0.75 4.76 4.38 3f7iA1 ASN 165 HB2 -0.14 0.09 0.12 -0.04 2.88 2.91 3f7iA1 ASN 165 HB3 -0.09 -0.06 0.01 -0.04 2.79 2.62 3f7iA1 ASN 165 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 3f7iA1 ASN 165 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 3f7iA1 ILE 166 H -0.16 0.31 -0.29 -0.55 8.25 7.56 3f7iA1 ILE 166 HA -0.16 0.01 0.58 -0.75 4.18 3.85 3f7iA1 ILE 166 HB -0.08 0.14 0.05 -0.04 1.89 1.95 3f7iA1 ILE 166 HG12 -0.24 -0.07 0.02 -0.04 1.49 1.15 3f7iA1 ILE 166 HG13 -0.49 0.11 0.02 -0.04 1.21 0.81 3f7iA1 ILE 166 HG23 -0.22 -0.02 -0.06 -0.04 0.93 0.59 3f7iA1 ILE 166 HD13 -0.41 -0.03 -0.02 -0.04 0.88 0.38 3f7iA1 HIS 167 H 0.07 0.24 -0.37 -0.55 8.41 7.80 3f7iA1 HIS 167 HA -0.10 0.15 0.66 -0.75 4.63 4.58 3f7iA1 HIS 167 HB2 -0.06 0.04 0.08 -0.04 3.26 3.28 3f7iA1 HIS 167 HB3 -0.06 -0.08 0.06 -0.04 3.20 3.07 3f7iA1 HIS 167 HD2 -0.08 0.07 -0.14 -0.04 6.97 6.77 3f7iA1 HIS 167 HE1 -0.11 0.05 0.07 -0.04 7.75 7.72