============================================================================= 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 74.714 73.449 28.189 -99.200 -91.000 PHE 17 1.000 84.239 64.411 28.622 -99.200 -91.000 TYR 18 0.840 79.102 60.625 36.049 -99.200 -91.000 TRP 20 1.040 85.720 59.335 27.521 -99.200 -91.000 TRP6 20 1.020 84.318 60.036 25.747 -99.200 -91.000 PHE 36 1.000 84.789 68.729 21.260 -99.200 -91.000 PHE 37 1.000 77.913 69.474 26.616 -99.200 -91.000 HIS 38 0.900 79.974 60.847 28.235 -99.200 -91.000 HIS 41 0.900 71.934 59.354 26.119 -99.200 -91.000 PHE 48 1.000 82.068 76.731 25.890 -99.200 -91.000 PHE 49 1.000 81.334 80.533 21.478 -99.200 -91.000 TYR 51 0.840 73.737 72.342 21.906 -99.200 -91.000 TRP 57 1.040 84.928 61.262 20.237 -99.200 -91.000 TRP6 57 1.020 86.375 63.090 19.878 -99.200 -91.000 TRP 64 1.040 92.491 72.182 21.703 -99.200 -91.000 TRP6 64 1.020 90.700 73.722 21.588 -99.200 -91.000 HIS 67 0.900 85.821 72.517 19.028 -99.200 -91.000 TRP 70 1.040 84.860 66.120 12.135 -99.200 -91.000 TRP6 70 1.020 84.208 65.258 10.031 -99.200 -91.000 PHE 71 1.000 81.573 70.357 15.004 -99.200 -91.000 PHE 76 1.000 86.612 76.983 24.020 -99.200 -91.000 TYR 85 0.840 95.066 73.573 15.994 -99.200 -91.000 HIS 90 0.900 89.433 72.758 7.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f7hA1 GLY 78 HA2 0.04 -0.09 0.16 -0.51 4.01 3.61 3f7hA1 GLY 78 HA3 -0.04 -0.01 0.14 -0.51 4.01 3.59 3f7hA1 PRO 79 HA -1.48 0.07 0.56 -0.51 4.44 3.08 3f7hA1 PRO 79 HB2 0.02 -0.04 -0.28 -0.04 2.28 1.94 3f7hA1 PRO 79 HB3 -0.20 -0.06 -0.02 -0.04 2.02 1.70 3f7hA1 PRO 79 HG2 0.06 -0.02 0.02 -0.04 2.03 2.06 3f7hA1 PRO 79 HG3 0.24 0.02 0.03 -0.04 2.03 2.28 3f7hA1 PRO 79 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 3f7hA1 PRO 79 HD3 0.06 0.09 0.13 -0.04 3.65 3.90 3f7hA1 ALA 80 H -0.34 0.54 0.36 -0.55 8.40 8.42 3f7hA1 ALA 80 HA -0.15 0.07 0.53 -0.75 4.34 4.03 3f7hA1 ALA 80 HB3 -0.08 -0.00 -0.06 -0.04 1.41 1.22 3f7hA1 PHE 81 H 0.16 0.38 -0.16 -0.55 8.34 8.17 3f7hA1 PHE 81 HA -0.00 0.16 0.75 -0.75 4.62 4.78 3f7hA1 PHE 81 HB2 0.29 0.05 -0.16 -0.04 3.15 3.30 3f7hA1 PHE 81 HB3 0.29 0.01 0.20 -0.04 3.06 3.52 3f7hA1 PHE 81 HD2 0.14 -0.02 -0.12 -0.04 7.28 7.25 3f7hA1 PHE 81 HE2 -0.30 0.02 -0.07 -0.04 7.38 6.98 3f7hA1 PHE 81 HZ -0.19 0.04 -0.08 -0.04 7.32 7.04 3f7hA1 PRO 82 HA 0.15 0.04 0.30 -0.51 4.44 4.42 3f7hA1 PRO 82 HB2 0.06 0.01 -0.02 -0.04 2.28 2.28 3f7hA1 PRO 82 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 3f7hA1 PRO 82 HG2 0.04 0.03 0.02 -0.04 2.03 2.09 3f7hA1 PRO 82 HG3 0.03 0.17 0.00 -0.04 2.03 2.19 3f7hA1 PRO 82 HD2 0.15 0.06 0.10 -0.04 3.68 3.95 3f7hA1 PRO 82 HD3 0.07 0.40 -0.45 -0.04 3.65 3.63 3f7hA1 GLY 83 H 0.24 0.15 -0.31 -0.55 8.43 7.96 3f7hA1 GLY 83 HA2 -0.06 0.05 0.37 -0.51 4.01 3.86 3f7hA1 GLY 83 HA3 0.02 0.05 0.24 -0.51 4.01 3.82 3f7hA1 MET 84 H -0.63 0.46 -0.34 -0.55 8.47 7.41 3f7hA1 MET 84 HA -0.46 0.14 0.82 -0.75 4.52 4.27 3f7hA1 MET 84 HB2 -0.93 0.07 0.06 -0.04 2.15 1.31 3f7hA1 MET 84 HB3 -0.37 -0.00 0.12 -0.04 2.03 1.74 3f7hA1 MET 84 HG2 -1.26 -0.05 -0.24 -0.04 2.63 1.04 3f7hA1 MET 84 HG3 -1.70 0.02 -0.07 -0.04 2.56 0.77 3f7hA1 MET 84 HE3 -0.27 0.04 -0.10 -0.04 2.10 1.73 3f7hA1 GLY 85 H -0.34 0.51 -0.27 -0.55 8.43 7.79 3f7hA1 GLY 85 HA2 -1.91 0.02 0.42 -0.51 4.01 2.03 3f7hA1 GLY 85 HA3 -0.43 0.07 0.30 -0.51 4.01 3.44 3f7hA1 SER 86 H -0.30 0.14 -0.31 -0.55 8.46 7.44 3f7hA1 SER 86 HA -0.15 0.12 0.67 -0.75 4.49 4.38 3f7hA1 SER 86 HB2 -0.11 0.10 0.06 -0.04 3.95 3.96 3f7hA1 SER 86 HB3 -0.15 0.07 0.12 -0.04 3.93 3.93 3f7hA1 GLU 87 H -0.08 0.22 0.18 -0.55 8.60 8.37 3f7hA1 GLU 87 HA -0.08 0.20 0.36 -0.75 4.29 4.03 3f7hA1 GLU 87 HB2 0.02 0.11 0.13 -0.04 2.09 2.30 3f7hA1 GLU 87 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 3f7hA1 GLU 87 HG2 -0.01 -0.07 -0.20 -0.04 2.34 2.02 3f7hA1 GLU 87 HG3 0.00 0.13 -0.26 -0.04 2.34 2.17 3f7hA1 GLU 88 H -0.04 0.08 -0.15 -0.55 8.60 7.94 3f7hA1 GLU 88 HA -0.01 0.09 0.38 -0.75 4.29 4.00 3f7hA1 GLU 88 HB2 -0.02 0.02 0.07 -0.04 2.09 2.13 3f7hA1 GLU 88 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 3f7hA1 GLU 88 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 3f7hA1 GLU 88 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 3f7hA1 LEU 89 H -0.07 0.08 -0.26 -0.55 8.37 7.56 3f7hA1 LEU 89 HA -0.04 0.05 0.50 -0.75 4.35 4.10 3f7hA1 LEU 89 HB2 -0.15 0.11 0.10 -0.04 1.64 1.66 3f7hA1 LEU 89 HB3 -0.13 0.04 0.03 -0.04 1.64 1.55 3f7hA1 LEU 89 HG -0.09 -0.11 0.05 -0.04 1.64 1.45 3f7hA1 LEU 89 HD13 -0.11 0.03 0.07 -0.04 0.93 0.88 3f7hA1 LEU 89 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3f7hA1 ARG 90 H -0.08 0.49 -0.15 -0.55 8.46 8.17 3f7hA1 ARG 90 HA 0.01 -0.01 0.50 -0.75 4.34 4.09 3f7hA1 ARG 90 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 3f7hA1 ARG 90 HB3 0.15 0.20 0.02 -0.04 1.80 2.13 3f7hA1 ARG 90 HG2 -0.05 -0.13 -0.03 -0.04 1.67 1.41 3f7hA1 ARG 90 HG3 -0.18 0.18 -0.09 -0.04 1.67 1.54 3f7hA1 ARG 90 HD2 0.14 -0.03 -0.64 -0.04 3.22 2.65 3f7hA1 ARG 90 HD3 -0.07 0.08 -0.09 -0.04 3.22 3.10 3f7hA1 LEU 91 H 0.04 0.58 -0.11 -0.55 8.37 8.32 3f7hA1 LEU 91 HA 0.19 0.01 0.39 -0.75 4.35 4.19 3f7hA1 LEU 91 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 3f7hA1 LEU 91 HB3 0.03 0.09 0.12 -0.04 1.64 1.84 3f7hA1 LEU 91 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 3f7hA1 LEU 91 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3f7hA1 LEU 91 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3f7hA1 ALA 92 H 0.05 0.47 -0.20 -0.55 8.40 8.17 3f7hA1 ALA 92 HA 0.10 -0.00 0.37 -0.75 4.34 4.05 3f7hA1 ALA 92 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 3f7hA1 SER 93 H 0.04 0.41 -0.37 -0.55 8.46 8.00 3f7hA1 SER 93 HA 0.06 0.03 0.42 -0.75 4.49 4.24 3f7hA1 SER 93 HB2 -0.08 0.08 0.18 -0.04 3.95 4.08 3f7hA1 SER 93 HB3 -0.06 0.08 0.18 -0.04 3.93 4.09 3f7hA1 PHE 94 H 0.19 0.53 -0.44 -0.55 8.34 8.06 3f7hA1 PHE 94 HA 0.05 0.06 0.61 -0.75 4.62 4.59 3f7hA1 PHE 94 HB2 -0.12 0.22 0.15 -0.04 3.15 3.36 3f7hA1 PHE 94 HB3 -0.18 -0.11 0.22 -0.04 3.06 2.94 3f7hA1 PHE 94 HD2 -0.58 0.07 0.05 -0.04 7.28 6.79 3f7hA1 PHE 94 HE2 -0.86 0.14 -0.17 -0.04 7.38 6.45 3f7hA1 PHE 94 HZ -0.39 -0.01 -0.49 -0.04 7.32 6.39 3f7hA1 TYR 95 H 0.17 0.37 -0.44 -0.55 8.29 7.85 3f7hA1 TYR 95 HA 0.11 0.03 0.30 -0.75 4.56 4.24 3f7hA1 TYR 95 HB2 0.06 -0.05 0.10 -0.04 3.06 3.13 3f7hA1 TYR 95 HB3 0.06 0.14 0.15 -0.04 2.98 3.29 3f7hA1 TYR 95 HD2 0.05 0.12 -0.11 -0.04 7.15 7.17 3f7hA1 TYR 95 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 3f7hA1 ASP 96 H -0.40 0.13 -0.32 -0.55 8.40 7.27 3f7hA1 ASP 96 HA 0.08 0.21 0.81 -0.75 4.63 4.97 3f7hA1 ASP 96 HB2 -0.30 -0.03 -0.03 -0.04 2.71 2.31 3f7hA1 ASP 96 HB3 -0.15 0.02 0.07 -0.04 2.70 2.60 3f7hA1 TRP 97 H 0.25 0.50 -0.31 -0.55 7.97 7.86 3f7hA1 TRP 97 HA -0.30 0.11 0.46 -0.75 4.62 4.14 3f7hA1 TRP 97 HB2 0.06 -0.01 0.15 -0.04 3.23 3.39 3f7hA1 TRP 97 HB3 -0.03 0.04 0.13 -0.04 3.23 3.34 3f7hA1 TRP 97 HD1 -0.14 -0.05 -0.28 -0.04 7.22 6.71 3f7hA1 TRP 97 HE1 -0.24 0.42 -0.14 -0.04 10.20 10.20 3f7hA1 TRP 97 HE3 -1.18 0.03 -0.02 -0.04 7.59 6.37 3f7hA1 TRP 97 HZ2 -0.56 -0.00 -0.08 -0.04 7.44 6.75 3f7hA1 TRP 97 HZ3 -0.13 0.03 -0.28 -0.04 7.13 6.71 3f7hA1 TRP 97 HH2 -0.52 0.12 -0.04 -0.04 7.19 6.70 3f7hA1 PRO 98 HA -0.20 0.17 0.57 -0.51 4.44 4.47 3f7hA1 PRO 98 HB2 -0.28 -0.03 0.05 -0.04 2.28 1.98 3f7hA1 PRO 98 HB3 -0.19 0.07 0.08 -0.04 2.02 1.94 3f7hA1 PRO 98 HG2 -0.77 -0.04 -0.09 -0.04 2.03 1.08 3f7hA1 PRO 98 HG3 -0.34 0.03 -0.11 -0.04 2.03 1.57 3f7hA1 PRO 98 HD2 -1.63 0.02 0.17 -0.04 3.68 2.20 3f7hA1 PRO 98 HD3 -0.30 0.31 0.22 -0.04 3.65 3.84 3f7hA1 LEU 99 H -1.46 0.15 -0.37 -0.55 8.37 6.14 3f7hA1 LEU 99 HA -0.21 0.19 0.82 -0.75 4.35 4.40 3f7hA1 LEU 99 HB2 -0.62 0.08 0.02 -0.04 1.64 1.09 3f7hA1 LEU 99 HB3 -0.08 -0.10 0.08 -0.04 1.64 1.50 3f7hA1 LEU 99 HG -0.61 -0.04 -0.34 -0.04 1.64 0.61 3f7hA1 LEU 99 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.65 3f7hA1 LEU 99 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.68 3f7hA1 THR 100 H -0.01 0.27 -0.18 -0.55 8.28 7.81 3f7hA1 THR 100 HA 0.29 0.12 0.15 -0.75 4.39 4.19 3f7hA1 THR 100 HB 0.06 -0.03 0.08 -0.04 4.32 4.39 3f7hA1 THR 100 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.12 3f7hA1 ALA 101 H 0.02 0.08 -0.13 -0.55 8.40 7.83 3f7hA1 ALA 101 HA 0.02 0.11 0.41 -0.75 4.34 4.13 3f7hA1 ALA 101 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3f7hA1 GLU 102 H 0.03 0.03 -0.42 -0.55 8.60 7.70 3f7hA1 GLU 102 HA 0.04 0.06 0.38 -0.75 4.29 4.02 3f7hA1 GLU 102 HB2 0.03 0.05 0.00 -0.04 2.09 2.13 3f7hA1 GLU 102 HB3 0.06 -0.06 -0.06 -0.04 1.99 1.89 3f7hA1 GLU 102 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3f7hA1 GLU 102 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 3f7hA1 VAL 103 H 0.14 0.66 -0.17 -0.55 8.24 8.32 3f7hA1 VAL 103 HA 0.03 0.18 0.66 -0.75 4.13 4.25 3f7hA1 VAL 103 HB 0.20 -0.06 0.02 -0.04 2.12 2.25 3f7hA1 VAL 103 HG13 -0.40 0.02 -0.15 -0.04 0.97 0.41 3f7hA1 VAL 103 HG23 0.24 -0.04 -0.32 -0.04 0.95 0.79 3f7hA1 PRO 104 HA -0.09 0.28 0.43 -0.51 4.44 4.55 3f7hA1 PRO 104 HB2 -0.14 -0.27 0.10 -0.04 2.28 1.93 3f7hA1 PRO 104 HB3 -0.08 0.06 0.12 -0.04 2.02 2.08 3f7hA1 PRO 104 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 3f7hA1 PRO 104 HG3 -0.02 0.16 0.05 -0.04 2.03 2.18 3f7hA1 PRO 104 HD2 -0.06 0.06 0.14 -0.04 3.68 3.77 3f7hA1 PRO 104 HD3 -0.00 0.24 -0.03 -0.04 3.65 3.82 3f7hA1 PRO 105 HA -1.47 0.07 0.49 -0.51 4.44 3.02 3f7hA1 PRO 105 HB2 -0.29 0.00 0.05 -0.04 2.28 2.01 3f7hA1 PRO 105 HB3 -0.62 0.08 0.12 -0.04 2.02 1.56 3f7hA1 PRO 105 HG2 -0.06 0.09 0.10 -0.04 2.03 2.11 3f7hA1 PRO 105 HG3 -0.43 0.05 0.10 -0.04 2.03 1.71 3f7hA1 PRO 105 HD2 -0.12 0.07 0.24 -0.04 3.68 3.83 3f7hA1 PRO 105 HD3 -0.06 0.26 0.22 -0.04 3.65 4.02 3f7hA1 GLU 106 H -0.24 0.15 -0.19 -0.55 8.60 7.78 3f7hA1 GLU 106 HA -0.16 0.08 0.38 -0.75 4.29 3.84 3f7hA1 GLU 106 HB2 -0.10 -0.01 0.05 -0.04 2.09 1.98 3f7hA1 GLU 106 HB3 -0.07 0.04 -0.02 -0.04 1.99 1.89 3f7hA1 GLU 106 HG2 -0.05 0.04 0.01 -0.04 2.34 2.30 3f7hA1 GLU 106 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 3f7hA1 LEU 107 H -0.23 0.22 -0.28 -0.55 8.37 7.54 3f7hA1 LEU 107 HA -0.11 0.08 0.48 -0.75 4.35 4.04 3f7hA1 LEU 107 HB2 -0.16 0.16 0.10 -0.04 1.64 1.70 3f7hA1 LEU 107 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 3f7hA1 LEU 107 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 3f7hA1 LEU 107 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3f7hA1 LEU 107 HD23 0.03 0.00 -0.02 -0.04 0.89 0.85 3f7hA1 LEU 108 H -0.49 0.46 -0.10 -0.55 8.37 7.70 3f7hA1 LEU 108 HA -0.20 -0.01 0.43 -0.75 4.35 3.81 3f7hA1 LEU 108 HB2 -1.26 0.06 0.08 -0.04 1.64 0.49 3f7hA1 LEU 108 HB3 -0.55 -0.01 -0.15 -0.04 1.64 0.89 3f7hA1 LEU 108 HG -0.75 0.02 -0.13 -0.04 1.64 0.74 3f7hA1 LEU 108 HD13 -1.57 -0.00 -0.23 -0.04 0.93 -0.92 3f7hA1 LEU 108 HD23 -1.26 -0.02 -0.12 -0.04 0.89 -0.55 3f7hA1 ALA 109 H -0.40 0.66 -0.11 -0.55 8.40 8.00 3f7hA1 ALA 109 HA 0.06 0.31 0.39 -0.75 4.34 4.35 3f7hA1 ALA 109 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 3f7hA1 ALA 110 H -0.13 0.45 -0.19 -0.55 8.40 7.99 3f7hA1 ALA 110 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 3f7hA1 ALA 110 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3f7hA1 ALA 111 H -0.33 0.38 -0.50 -0.55 8.40 7.40 3f7hA1 ALA 111 HA -2.15 0.09 0.48 -0.75 4.34 2.00 3f7hA1 ALA 111 HB3 -0.72 -0.01 -0.01 -0.04 1.41 0.63 3f7hA1 GLY 112 H -0.10 0.50 -0.54 -0.55 8.43 7.75 3f7hA1 GLY 112 HA2 -0.09 0.05 0.27 -0.51 4.01 3.72 3f7hA1 GLY 112 HA3 -0.11 -0.03 0.58 -0.51 4.01 3.95 3f7hA1 PHE 113 H -0.08 0.46 -0.11 -0.55 8.34 8.05 3f7hA1 PHE 113 HA -0.05 0.23 0.53 -0.75 4.62 4.57 3f7hA1 PHE 113 HB2 -0.08 0.00 -0.16 -0.04 3.15 2.87 3f7hA1 PHE 113 HB3 -0.04 -0.03 -0.19 -0.04 3.06 2.77 3f7hA1 PHE 113 HD2 -0.11 -0.01 -0.33 -0.04 7.28 6.79 3f7hA1 PHE 113 HE2 0.03 0.05 -0.13 -0.04 7.38 7.29 3f7hA1 PHE 113 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 3f7hA1 PHE 114 H -0.30 0.58 0.34 -0.55 8.34 8.42 3f7hA1 PHE 114 HA -0.12 0.20 0.72 -0.75 4.62 4.66 3f7hA1 PHE 114 HB2 -0.16 0.04 0.10 -0.04 3.15 3.09 3f7hA1 PHE 114 HB3 -0.09 0.01 0.04 -0.04 3.06 2.98 3f7hA1 PHE 114 HD2 -0.04 0.10 -0.27 -0.04 7.28 7.03 3f7hA1 PHE 114 HE2 0.14 -0.01 -0.25 -0.04 7.38 7.21 3f7hA1 PHE 114 HZ 0.21 0.00 -0.15 -0.04 7.32 7.35 3f7hA1 HIS 115 H -0.71 0.18 0.02 -0.55 8.41 7.36 3f7hA1 HIS 115 HA -0.30 0.15 0.69 -0.75 4.63 4.42 3f7hA1 HIS 115 HB2 -1.52 -0.05 -0.07 -0.04 3.26 1.58 3f7hA1 HIS 115 HB3 -0.50 0.23 -0.04 -0.04 3.20 2.85 3f7hA1 HIS 115 HD2 0.23 0.33 -0.03 -0.04 6.97 7.46 3f7hA1 HIS 115 HE1 0.03 0.15 -0.23 -0.04 7.75 7.67 3f7hA1 THR 116 H -0.02 0.58 0.27 -0.55 8.28 8.56 3f7hA1 THR 116 HA 0.04 0.11 0.45 -0.75 4.39 4.23 3f7hA1 THR 116 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 3f7hA1 THR 116 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.98 3f7hA1 GLY 117 H -1.21 0.12 -0.26 -0.55 8.43 6.54 3f7hA1 GLY 117 HA2 -0.72 0.03 0.22 -0.51 4.01 3.04 3f7hA1 GLY 117 HA3 -0.42 0.17 0.67 -0.51 4.01 3.93 3f7hA1 HIS 118 H -0.23 0.08 -0.26 -0.55 8.41 7.45 3f7hA1 HIS 118 HA -0.03 0.17 0.89 -0.75 4.63 4.90 3f7hA1 HIS 118 HB2 -0.02 -0.03 0.05 -0.04 3.26 3.22 3f7hA1 HIS 118 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.11 3f7hA1 HIS 118 HD2 -0.03 0.09 -0.11 -0.04 6.97 6.87 3f7hA1 HIS 118 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 3f7hA1 GLN 119 H 0.10 0.18 0.13 -0.55 8.47 8.33 3f7hA1 GLN 119 HA 0.02 0.08 0.34 -0.75 4.36 4.04 3f7hA1 GLN 119 HB2 0.07 0.06 -0.09 -0.04 2.15 2.16 3f7hA1 GLN 119 HB3 0.02 -0.08 0.21 -0.04 2.02 2.13 3f7hA1 GLN 119 HG2 0.00 0.03 0.02 -0.04 2.40 2.40 3f7hA1 GLN 119 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 3f7hA1 GLN 119 HE21 -0.08 0.04 0.00 -0.04 6.97 6.89 3f7hA1 GLN 119 HE22 -0.01 0.04 0.04 -0.04 7.69 7.72 3f7hA1 ASP 120 H 0.06 0.06 0.19 -0.55 8.40 8.15 3f7hA1 ASP 120 HA -0.11 0.25 0.85 -0.75 4.63 4.87 3f7hA1 ASP 120 HB2 -0.11 0.03 0.16 -0.04 2.71 2.76 3f7hA1 ASP 120 HB3 -0.33 0.03 0.02 -0.04 2.70 2.37 3f7hA1 LYS 121 H 0.25 0.51 -0.04 -0.55 8.42 8.58 3f7hA1 LYS 121 HA 0.24 0.17 0.60 -0.75 4.32 4.57 3f7hA1 LYS 121 HB2 0.13 0.05 0.17 -0.04 1.87 2.18 3f7hA1 LYS 121 HB3 0.08 0.04 -0.01 -0.04 1.79 1.86 3f7hA1 LYS 121 HG2 0.07 0.01 -0.04 -0.04 1.46 1.45 3f7hA1 LYS 121 HG3 0.11 -0.16 0.02 -0.04 1.46 1.38 3f7hA1 LYS 121 HD2 0.11 -0.00 -0.06 -0.04 1.69 1.70 3f7hA1 LYS 121 HD3 0.07 0.03 -0.04 -0.04 1.68 1.70 3f7hA1 LYS 121 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 3f7hA1 LYS 121 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3f7hA1 VAL 122 H 0.22 0.61 0.44 -0.55 8.24 8.97 3f7hA1 VAL 122 HA -0.04 0.15 0.99 -0.75 4.13 4.48 3f7hA1 VAL 122 HB -0.01 0.02 -0.03 -0.04 2.12 2.06 3f7hA1 VAL 122 HG13 0.00 0.01 -0.30 -0.04 0.97 0.64 3f7hA1 VAL 122 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 3f7hA1 ARG 123 H -0.54 0.53 0.30 -0.55 8.46 8.19 3f7hA1 ARG 123 HA -0.11 0.32 0.76 -0.75 4.34 4.56 3f7hA1 ARG 123 HB2 -0.45 -0.04 -0.28 -0.04 1.90 1.08 3f7hA1 ARG 123 HB3 -1.04 -0.03 -0.14 -0.04 1.80 0.55 3f7hA1 ARG 123 HG2 -0.34 -0.04 -0.33 -0.04 1.67 0.92 3f7hA1 ARG 123 HG3 -0.32 0.03 -0.48 -0.04 1.67 0.86 3f7hA1 ARG 123 HD2 -0.86 -0.05 -0.15 -0.04 3.22 2.12 3f7hA1 ARG 123 HD3 -1.77 0.11 -0.06 -0.04 3.22 1.45 3f7hA1 CYS 124 H -0.05 0.51 0.10 -0.55 8.50 8.52 3f7hA1 CYS 124 HA -0.14 0.37 0.60 -0.75 4.58 4.65 3f7hA1 CYS 124 HB2 -0.53 0.16 0.05 -0.04 2.97 2.61 3f7hA1 CYS 124 HB3 -0.14 -0.17 0.19 -0.04 2.97 2.81 3f7hA1 PHE 125 H 0.31 0.69 0.30 -0.55 8.34 9.08 3f7hA1 PHE 125 HA 0.41 0.09 0.34 -0.75 4.62 4.70 3f7hA1 PHE 125 HB2 -0.11 0.03 -0.04 -0.04 3.15 3.00 3f7hA1 PHE 125 HB3 0.02 0.17 0.07 -0.04 3.06 3.28 3f7hA1 PHE 125 HD2 -0.17 0.13 -0.11 -0.04 7.28 7.09 3f7hA1 PHE 125 HE2 -0.86 0.01 -0.02 -0.04 7.38 6.46 3f7hA1 PHE 125 HZ -0.15 0.01 0.01 -0.04 7.32 7.15 3f7hA1 PHE 126 H -0.56 0.05 -0.21 -0.55 8.34 7.07 3f7hA1 PHE 126 HA -0.44 0.09 0.60 -0.75 4.62 4.12 3f7hA1 PHE 126 HB2 -1.44 0.09 0.06 -0.04 3.15 1.82 3f7hA1 PHE 126 HB3 -0.31 -0.11 0.12 -0.04 3.06 2.71 3f7hA1 PHE 126 HD2 -0.09 0.03 -0.18 -0.04 7.28 7.00 3f7hA1 PHE 126 HE2 0.07 0.07 -0.07 -0.04 7.38 7.41 3f7hA1 PHE 126 HZ 0.05 0.12 -0.14 -0.04 7.32 7.31 3f7hA1 CYS 127 H 0.09 0.02 0.06 -0.55 8.50 8.13 3f7hA1 CYS 127 HA 0.12 0.27 0.80 -0.75 4.58 5.02 3f7hA1 CYS 127 HB2 0.09 0.11 0.14 -0.04 2.97 3.26 3f7hA1 CYS 127 HB3 0.22 -0.11 0.12 -0.04 2.97 3.16 3f7hA1 TYR 128 H 0.10 0.17 -0.26 -0.55 8.29 7.74 3f7hA1 TYR 128 HA 0.04 0.24 0.23 -0.75 4.56 4.31 3f7hA1 TYR 128 HB2 0.00 -0.03 -0.37 -0.04 3.06 2.62 3f7hA1 TYR 128 HB3 -0.02 0.06 0.15 -0.04 2.98 3.13 3f7hA1 TYR 128 HD2 0.12 0.02 -0.04 -0.04 7.15 7.20 3f7hA1 TYR 128 HE2 0.11 -0.03 -0.06 -0.04 6.85 6.83 3f7hA1 GLY 129 H -0.28 -0.11 -0.31 -0.55 8.43 7.18 3f7hA1 GLY 129 HA2 -0.38 0.12 0.47 -0.51 4.01 3.71 3f7hA1 GLY 129 HA3 -1.62 0.02 0.24 -0.51 4.01 2.13 3f7hA1 GLY 130 H -0.02 0.16 0.23 -0.55 8.43 8.25 3f7hA1 GLY 130 HA2 -0.03 0.29 0.98 -0.51 4.01 4.74 3f7hA1 GLY 130 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 3f7hA1 LEU 131 H 0.05 0.55 0.30 -0.55 8.37 8.72 3f7hA1 LEU 131 HA -0.21 0.14 0.76 -0.75 4.35 4.29 3f7hA1 LEU 131 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 3f7hA1 LEU 131 HB3 -0.62 0.04 -0.06 -0.04 1.64 0.96 3f7hA1 LEU 131 HG 0.31 -0.03 -0.54 -0.04 1.64 1.34 3f7hA1 LEU 131 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.61 3f7hA1 LEU 131 HD23 -0.58 0.04 0.00 -0.04 0.89 0.31 3f7hA1 GLN 132 H -0.29 0.25 0.11 -0.55 8.47 8.00 3f7hA1 GLN 132 HA 0.21 0.29 0.57 -0.75 4.36 4.68 3f7hA1 GLN 132 HB2 0.06 -0.16 0.06 -0.04 2.15 2.07 3f7hA1 GLN 132 HB3 0.05 0.03 -0.16 -0.04 2.02 1.91 3f7hA1 GLN 132 HG2 -0.10 0.02 -0.10 -0.04 2.40 2.17 3f7hA1 GLN 132 HG3 -0.09 0.06 -0.23 -0.04 2.39 2.09 3f7hA1 GLN 132 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.86 3f7hA1 GLN 132 HE22 -0.05 0.03 -0.08 -0.04 7.69 7.55 3f7hA1 SER 133 H 0.06 0.07 0.08 -0.55 8.46 8.12 3f7hA1 SER 133 HA 0.01 0.02 0.31 -0.75 4.49 4.08 3f7hA1 SER 133 HB2 -0.15 0.16 -0.03 -0.04 3.95 3.89 3f7hA1 SER 133 HB3 -0.06 0.02 0.13 -0.04 3.93 3.98 3f7hA1 TRP 134 H 0.35 -0.01 -0.16 -0.55 7.97 7.60 3f7hA1 TRP 134 HA 0.04 0.08 0.39 -0.75 4.62 4.38 3f7hA1 TRP 134 HB2 0.09 -0.07 -0.01 -0.04 3.23 3.20 3f7hA1 TRP 134 HB3 0.11 0.08 -0.12 -0.04 3.23 3.26 3f7hA1 TRP 134 HD1 0.15 -0.07 -0.04 -0.04 7.22 7.22 3f7hA1 TRP 134 HE1 0.01 0.19 -0.13 -0.04 10.20 10.23 3f7hA1 TRP 134 HE3 0.05 0.03 -0.11 -0.04 7.59 7.52 3f7hA1 TRP 134 HZ2 -0.65 -0.00 -0.14 -0.04 7.44 6.61 3f7hA1 TRP 134 HZ3 0.01 -0.07 -0.33 -0.04 7.13 6.70 3f7hA1 TRP 134 HH2 -0.34 0.00 -0.10 -0.04 7.19 6.71 3f7hA1 LYS 135 H 0.19 0.13 0.15 -0.55 8.42 8.33 3f7hA1 LYS 135 HA 0.09 0.12 0.80 -0.75 4.32 4.58 3f7hA1 LYS 135 HB2 0.08 -0.02 0.05 -0.04 1.87 1.94 3f7hA1 LYS 135 HB3 0.06 0.04 0.05 -0.04 1.79 1.91 3f7hA1 LYS 135 HG2 0.02 0.11 -0.06 -0.04 1.46 1.49 3f7hA1 LYS 135 HG3 0.03 -0.00 0.00 -0.04 1.46 1.45 3f7hA1 LYS 135 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 3f7hA1 LYS 135 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 3f7hA1 LYS 135 HE2 0.00 0.18 -0.20 -0.04 2.99 2.93 3f7hA1 LYS 135 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.90 3f7hA1 ARG 136 H 0.07 0.10 0.11 -0.55 8.46 8.19 3f7hA1 ARG 136 HA 0.09 0.10 0.42 -0.75 4.34 4.19 3f7hA1 ARG 136 HB2 0.05 0.05 0.10 -0.04 1.90 2.05 3f7hA1 ARG 136 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 3f7hA1 ARG 136 HG2 0.04 -0.05 0.11 -0.04 1.67 1.73 3f7hA1 ARG 136 HG3 0.04 0.04 -0.04 -0.04 1.67 1.68 3f7hA1 ARG 136 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 3f7hA1 ARG 136 HD3 0.02 -0.02 0.02 -0.04 3.22 3.21 3f7hA1 GLY 137 H 0.09 0.63 0.37 -0.55 8.43 8.97 3f7hA1 GLY 137 HA2 0.07 0.01 0.39 -0.51 4.01 3.98 3f7hA1 GLY 137 HA3 0.07 0.04 0.51 -0.51 4.01 4.12 3f7hA1 ASP 138 H 0.18 0.49 -0.24 -0.55 8.40 8.28 3f7hA1 ASP 138 HA 0.17 -0.00 0.44 -0.75 4.63 4.48 3f7hA1 ASP 138 HB2 0.49 0.08 0.08 -0.04 2.71 3.32 3f7hA1 ASP 138 HB3 0.54 -0.06 -0.17 -0.04 2.70 2.97 3f7hA1 ASP 139 H 0.20 0.14 0.15 -0.55 8.40 8.33 3f7hA1 ASP 139 HA 0.17 0.24 0.79 -0.75 4.63 5.07 3f7hA1 ASP 139 HB2 0.15 0.16 0.10 -0.04 2.71 3.08 3f7hA1 ASP 139 HB3 0.20 -0.08 0.22 -0.04 2.70 3.00 3f7hA1 PRO 140 HA 0.55 0.06 0.31 -0.51 4.44 4.85 3f7hA1 PRO 140 HB2 -0.04 0.10 -0.09 -0.04 2.28 2.22 3f7hA1 PRO 140 HB3 0.09 0.05 -0.04 -0.04 2.02 2.08 3f7hA1 PRO 140 HG2 -0.18 -0.05 -0.32 -0.04 2.03 1.44 3f7hA1 PRO 140 HG3 -0.25 0.07 -0.12 -0.04 2.03 1.69 3f7hA1 PRO 140 HD2 0.07 0.06 0.13 -0.04 3.68 3.91 3f7hA1 PRO 140 HD3 0.09 0.45 0.15 -0.04 3.65 4.30 3f7hA1 TRP 141 H 0.34 0.14 -0.17 -0.55 7.97 7.73 3f7hA1 TRP 141 HA 0.35 0.13 0.48 -0.75 4.62 4.82 3f7hA1 TRP 141 HB2 0.15 -0.04 0.05 -0.04 3.23 3.35 3f7hA1 TRP 141 HB3 0.12 0.06 -0.09 -0.04 3.23 3.28 3f7hA1 TRP 141 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.14 3f7hA1 TRP 141 HE1 -0.03 0.02 -0.11 -0.04 10.20 10.04 3f7hA1 TRP 141 HE3 0.09 -0.07 0.07 -0.04 7.59 7.64 3f7hA1 TRP 141 HZ2 -0.07 0.10 -0.03 -0.04 7.44 7.40 3f7hA1 TRP 141 HZ3 -0.26 -0.11 -0.02 -0.04 7.13 6.70 3f7hA1 TRP 141 HH2 -0.54 -0.00 -0.10 -0.04 7.19 6.51 3f7hA1 THR 142 H 0.44 0.08 -0.22 -0.55 8.28 8.03 3f7hA1 THR 142 HA 0.26 0.09 0.43 -0.75 4.39 4.43 3f7hA1 THR 142 HB 0.19 0.08 0.16 -0.04 4.32 4.71 3f7hA1 THR 142 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 3f7hA1 GLU 143 H 0.32 0.52 -0.10 -0.55 8.60 8.79 3f7hA1 GLU 143 HA 0.09 0.06 0.42 -0.75 4.29 4.10 3f7hA1 GLU 143 HB2 0.33 0.08 0.02 -0.04 2.09 2.48 3f7hA1 GLU 143 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.01 3f7hA1 GLU 143 HG2 0.24 0.10 -0.05 -0.04 2.34 2.58 3f7hA1 GLU 143 HG3 -0.09 -0.03 -0.11 -0.04 2.34 2.07 3f7hA1 HIS 144 H 0.61 0.50 -0.23 -0.55 8.41 8.75 3f7hA1 HIS 144 HA 0.68 -0.02 0.38 -0.75 4.63 4.92 3f7hA1 HIS 144 HB2 0.58 0.17 0.18 -0.04 3.26 4.15 3f7hA1 HIS 144 HB3 0.61 0.07 0.10 -0.04 3.20 3.94 3f7hA1 HIS 144 HD2 0.59 0.00 0.06 -0.04 6.97 7.58 3f7hA1 HIS 144 HE1 -0.12 -0.08 0.08 -0.04 7.75 7.59 3f7hA1 ALA 145 H 0.46 0.51 -0.19 -0.55 8.40 8.63 3f7hA1 ALA 145 HA 0.29 0.01 0.26 -0.75 4.34 4.14 3f7hA1 ALA 145 HB3 0.24 0.01 0.03 -0.04 1.41 1.64 3f7hA1 LYS 146 H 0.03 0.52 -0.17 -0.55 8.42 8.24 3f7hA1 LYS 146 HA -0.45 0.05 0.40 -0.75 4.32 3.57 3f7hA1 LYS 146 HB2 -0.36 0.03 0.08 -0.04 1.87 1.58 3f7hA1 LYS 146 HB3 -0.55 0.01 0.17 -0.04 1.79 1.39 3f7hA1 LYS 146 HG2 -1.87 -0.01 -0.22 -0.04 1.46 -0.67 3f7hA1 LYS 146 HG3 -0.79 0.02 0.01 -0.04 1.46 0.65 3f7hA1 LYS 146 HD2 -0.42 -0.01 -0.02 -0.04 1.69 1.20 3f7hA1 LYS 146 HD3 -0.65 -0.05 -0.02 -0.04 1.68 0.92 3f7hA1 LYS 146 HE2 -1.19 -0.01 -0.03 -0.04 2.99 1.71 3f7hA1 LYS 146 HE3 -0.61 0.03 -0.01 -0.04 2.99 2.36 3f7hA1 TRP 147 H -0.04 0.42 -0.19 -0.55 7.97 7.62 3f7hA1 TRP 147 HA -0.19 0.12 0.52 -0.75 4.62 4.32 3f7hA1 TRP 147 HB2 -0.96 0.05 0.05 -0.04 3.23 2.33 3f7hA1 TRP 147 HB3 -0.90 -0.06 0.02 -0.04 3.23 2.26 3f7hA1 TRP 147 HD1 -0.24 0.10 0.03 -0.04 7.22 7.06 3f7hA1 TRP 147 HE1 -0.23 -0.05 -0.01 -0.04 10.20 9.87 3f7hA1 TRP 147 HE3 -0.15 0.02 0.03 -0.04 7.59 7.45 3f7hA1 TRP 147 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 3f7hA1 TRP 147 HZ3 -0.07 -0.02 0.00 -0.04 7.13 7.01 3f7hA1 TRP 147 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.04 3f7hA1 PHE 148 H 0.21 0.55 -0.07 -0.55 8.34 8.47 3f7hA1 PHE 148 HA 0.24 0.17 0.91 -0.75 4.62 5.19 3f7hA1 PHE 148 HB2 0.49 0.03 0.23 -0.04 3.15 3.85 3f7hA1 PHE 148 HB3 0.28 -0.12 0.15 -0.04 3.06 3.33 3f7hA1 PHE 148 HD2 0.27 0.05 -0.02 -0.04 7.28 7.54 3f7hA1 PHE 148 HE2 0.14 0.02 -0.16 -0.04 7.38 7.34 3f7hA1 PHE 148 HZ -0.00 0.27 -0.18 -0.04 7.32 7.36 3f7hA1 PRO 149 HA 0.17 0.05 0.31 -0.51 4.44 4.46 3f7hA1 PRO 149 HB2 -0.08 -0.06 -0.04 -0.04 2.28 2.07 3f7hA1 PRO 149 HB3 0.06 0.24 0.09 -0.04 2.02 2.37 3f7hA1 PRO 149 HG2 0.03 -0.08 -0.02 -0.04 2.03 1.93 3f7hA1 PRO 149 HG3 -0.02 0.10 -0.01 -0.04 2.03 2.06 3f7hA1 PRO 149 HD2 0.20 0.13 -0.12 -0.04 3.68 3.85 3f7hA1 PRO 149 HD3 0.19 0.29 -0.48 -0.04 3.65 3.60 3f7hA1 GLY 150 H 0.17 0.10 -0.39 -0.55 8.43 7.77 3f7hA1 GLY 150 HA2 0.06 0.13 0.56 -0.51 4.01 4.25 3f7hA1 GLY 150 HA3 0.10 0.00 0.25 -0.51 4.01 3.85 3f7hA1 CYS 151 H 0.20 0.52 -0.22 -0.55 8.50 8.45 3f7hA1 CYS 151 HA 0.16 0.03 0.44 -0.75 4.58 4.46 3f7hA1 CYS 151 HB2 0.30 0.10 0.16 -0.04 2.97 3.50 3f7hA1 CYS 151 HB3 0.12 0.11 0.14 -0.04 2.97 3.29 3f7hA1 GLN 152 H -0.03 0.18 0.19 -0.55 8.47 8.26 3f7hA1 GLN 152 HA -0.12 0.14 0.41 -0.75 4.36 4.04 3f7hA1 GLN 152 HB2 -0.33 0.01 0.08 -0.04 2.15 1.86 3f7hA1 GLN 152 HB3 -0.16 0.01 0.04 -0.04 2.02 1.87 3f7hA1 GLN 152 HG2 0.10 0.07 0.09 -0.04 2.40 2.62 3f7hA1 GLN 152 HG3 0.11 0.05 0.03 -0.04 2.39 2.54 3f7hA1 GLN 152 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 3f7hA1 GLN 152 HE22 0.04 0.42 -0.06 -0.04 7.69 8.05 3f7hA1 PHE 153 H -0.73 0.05 -0.06 -0.55 8.34 7.04 3f7hA1 PHE 153 HA -0.33 0.14 0.57 -0.75 4.62 4.25 3f7hA1 PHE 153 HB2 -0.55 0.02 0.09 -0.04 3.15 2.66 3f7hA1 PHE 153 HB3 -0.24 -0.10 0.06 -0.04 3.06 2.74 3f7hA1 PHE 153 HD2 0.16 -0.01 -0.08 -0.04 7.28 7.31 3f7hA1 PHE 153 HE2 0.17 0.04 -0.22 -0.04 7.38 7.32 3f7hA1 PHE 153 HZ 0.24 0.13 -0.00 -0.04 7.32 7.65 3f7hA1 LEU 154 H -0.05 0.04 -0.28 -0.55 8.37 7.53 3f7hA1 LEU 154 HA -0.10 0.08 0.43 -0.75 4.35 4.00 3f7hA1 LEU 154 HB2 -0.32 -0.03 0.02 -0.04 1.64 1.27 3f7hA1 LEU 154 HB3 -0.06 0.21 0.04 -0.04 1.64 1.78 3f7hA1 LEU 154 HG -0.03 -0.00 -0.35 -0.04 1.64 1.21 3f7hA1 LEU 154 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.96 3f7hA1 LEU 154 HD23 0.16 0.03 -0.18 -0.04 0.89 0.86 3f7hA1 LEU 155 H -0.14 0.43 -0.22 -0.55 8.37 7.89 3f7hA1 LEU 155 HA -0.12 0.02 0.27 -0.75 4.35 3.77 3f7hA1 LEU 155 HB2 -0.06 0.13 0.01 -0.04 1.64 1.68 3f7hA1 LEU 155 HB3 -0.10 0.05 0.12 -0.04 1.64 1.67 3f7hA1 LEU 155 HG -0.08 0.01 -0.26 -0.04 1.64 1.27 3f7hA1 LEU 155 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.72 3f7hA1 LEU 155 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3f7hA1 ARG 156 H -0.21 0.61 -0.12 -0.55 8.46 8.19 3f7hA1 ARG 156 HA -0.13 -0.01 0.38 -0.75 4.34 3.82 3f7hA1 ARG 156 HB2 -0.13 0.06 0.16 -0.04 1.90 1.95 3f7hA1 ARG 156 HB3 -0.21 0.05 0.14 -0.04 1.80 1.74 3f7hA1 ARG 156 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.55 3f7hA1 ARG 156 HG3 -0.09 0.02 -0.05 -0.04 1.67 1.51 3f7hA1 ARG 156 HD2 -0.06 -0.01 0.06 -0.04 3.22 3.16 3f7hA1 ARG 156 HD3 -0.04 -0.00 0.03 -0.04 3.22 3.16 3f7hA1 SER 157 H -0.43 0.42 -0.32 -0.55 8.46 7.59 3f7hA1 SER 157 HA -0.30 0.03 0.45 -0.75 4.49 3.93 3f7hA1 SER 157 HB2 -0.78 0.02 0.14 -0.04 3.95 3.29 3f7hA1 SER 157 HB3 -0.45 -0.06 0.02 -0.04 3.93 3.40 3f7hA1 LYS 158 H -0.50 0.58 0.02 -0.55 8.42 7.97 3f7hA1 LYS 158 HA -0.59 0.14 0.78 -0.75 4.32 3.90 3f7hA1 LYS 158 HB2 -0.58 0.13 0.05 -0.04 1.87 1.43 3f7hA1 LYS 158 HB3 -1.01 -0.10 0.04 -0.04 1.79 0.68 3f7hA1 LYS 158 HG2 -2.03 -0.01 -0.08 -0.04 1.46 -0.70 3f7hA1 LYS 158 HG3 -1.70 -0.05 -0.03 -0.04 1.46 -0.36 3f7hA1 LYS 158 HD2 -1.05 0.13 -0.13 -0.04 1.69 0.59 3f7hA1 LYS 158 HD3 -2.42 -0.03 -0.09 -0.04 1.68 -0.90 3f7hA1 LYS 158 HE2 -1.53 -0.07 -0.05 -0.04 2.99 1.30 3f7hA1 LYS 158 HE3 -1.63 0.00 0.00 -0.04 2.99 1.32 3f7hA1 GLY 159 H -0.23 0.47 0.07 -0.55 8.43 8.19 3f7hA1 GLY 159 HA2 -0.10 0.11 0.40 -0.51 4.01 3.91 3f7hA1 GLY 159 HA3 -0.10 0.05 0.52 -0.51 4.01 3.97 3f7hA1 GLN 160 H -0.04 0.16 0.17 -0.55 8.47 8.22 3f7hA1 GLN 160 HA -0.02 0.14 0.36 -0.75 4.36 4.09 3f7hA1 GLN 160 HB2 -0.03 0.04 0.13 -0.04 2.15 2.24 3f7hA1 GLN 160 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 3f7hA1 GLN 160 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 3f7hA1 GLN 160 HG3 -0.02 -0.02 -0.08 -0.04 2.39 2.23 3f7hA1 GLN 160 HE21 -0.03 0.11 -0.01 -0.04 6.97 7.00 3f7hA1 GLN 160 HE22 -0.03 -0.07 0.03 -0.04 7.69 7.58 3f7hA1 GLU 161 H -0.01 0.10 -0.04 -0.55 8.60 8.10 3f7hA1 GLU 161 HA -0.01 0.08 0.40 -0.75 4.29 4.00 3f7hA1 GLU 161 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 3f7hA1 GLU 161 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 3f7hA1 GLU 161 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 3f7hA1 GLU 161 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3f7hA1 TYR 162 H 0.08 0.19 -0.29 -0.55 8.29 7.73 3f7hA1 TYR 162 HA -0.05 0.02 0.40 -0.75 4.56 4.18 3f7hA1 TYR 162 HB2 -0.12 0.05 0.08 -0.04 3.06 3.03 3f7hA1 TYR 162 HB3 -0.14 0.21 -0.07 -0.04 2.98 2.94 3f7hA1 TYR 162 HD2 -0.09 0.02 -0.15 -0.04 7.15 6.88 3f7hA1 TYR 162 HE2 0.03 0.02 -0.12 -0.04 6.85 6.75 3f7hA1 ILE 163 H 0.09 0.30 -0.25 -0.55 8.25 7.83 3f7hA1 ILE 163 HA 0.04 0.03 0.35 -0.75 4.18 3.84 3f7hA1 ILE 163 HB 0.02 0.04 0.13 -0.04 1.89 2.03 3f7hA1 ILE 163 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.48 3f7hA1 ILE 163 HG13 0.10 0.13 -0.04 -0.04 1.21 1.36 3f7hA1 ILE 163 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 3f7hA1 ILE 163 HD13 0.00 0.01 -0.13 -0.04 0.88 0.73 3f7hA1 ASN 164 H -0.01 0.61 -0.06 -0.55 8.53 8.52 3f7hA1 ASN 164 HA -0.01 0.03 0.39 -0.75 4.76 4.42 3f7hA1 ASN 164 HB2 -0.02 0.06 0.15 -0.04 2.88 3.02 3f7hA1 ASN 164 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 3f7hA1 ASN 164 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.86 3f7hA1 ASN 164 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 3f7hA1 ASN 165 H -0.07 0.48 -0.24 -0.55 8.53 8.16 3f7hA1 ASN 165 HA -0.05 0.02 0.40 -0.75 4.76 4.38 3f7hA1 ASN 165 HB2 -0.14 0.09 0.12 -0.04 2.88 2.91 3f7hA1 ASN 165 HB3 -0.10 -0.05 0.00 -0.04 2.79 2.60 3f7hA1 ASN 165 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.82 3f7hA1 ASN 165 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 3f7hA1 ILE 166 H -0.18 0.39 -0.22 -0.55 8.25 7.70 3f7hA1 ILE 166 HA -0.19 -0.01 0.48 -0.75 4.18 3.71 3f7hA1 ILE 166 HB -0.14 0.16 0.05 -0.04 1.89 1.92 3f7hA1 ILE 166 HG12 -0.26 -0.08 0.03 -0.04 1.49 1.14 3f7hA1 ILE 166 HG13 -0.55 0.09 0.04 -0.04 1.21 0.75 3f7hA1 ILE 166 HG23 -0.28 -0.01 -0.12 -0.04 0.93 0.48 3f7hA1 ILE 166 HD13 -0.36 -0.02 -0.02 -0.04 0.88 0.44 3f7hA1 HIS 167 H 0.09 0.33 -0.39 -0.55 8.41 7.90 3f7hA1 HIS 167 HA -0.10 0.13 0.64 -0.75 4.63 4.54 3f7hA1 HIS 167 HB2 -0.06 0.07 0.10 -0.04 3.26 3.32 3f7hA1 HIS 167 HB3 -0.06 -0.08 0.07 -0.04 3.20 3.08 3f7hA1 HIS 167 HD2 -0.08 0.29 -0.03 -0.04 6.97 7.12 3f7hA1 HIS 167 HE1 -0.10 0.10 0.07 -0.04 7.75 7.78