============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 9 1.040 10.665 3.093 -0.425 -99.200 -91.000 TRP6 9 1.020 10.514 0.929 -1.444 -99.200 -91.000 PHE 13 1.000 2.956 3.973 4.925 -99.200 -91.000 HIS 18 0.900 3.729 10.056 -4.963 -99.200 -91.000 PHE 26 1.000 4.164 -1.865 3.317 -99.200 -91.000 PHE 29 1.000 5.617 -7.762 6.084 -99.200 -91.000 TYR 34 0.840 -1.397 -15.981 6.320 -99.200 -91.000 PHE 41 1.000 -10.845 -0.880 1.047 -99.200 -91.000 TRP 42 1.040 -3.821 2.997 -0.588 -99.200 -91.000 TRP6 42 1.020 -2.130 3.565 -2.189 -99.200 -91.000 HIS 55 0.900 -22.748 10.045 -16.282 -99.200 -91.000 TYR 65 0.840 -22.001 -1.586 0.080 -99.200 -91.000 TYR 68 0.840 -12.751 -5.618 -0.672 -99.200 -91.000 HIS 97 0.900 -14.530 13.465 -3.419 -99.200 -91.000 PHE 99 1.000 -15.656 3.509 -1.093 -99.200 -91.000 TYR 107 0.840 -0.851 5.598 3.380 -99.200 -91.000 HIS 111 0.900 3.030 4.855 9.767 -99.200 -91.000 TYR 115 0.840 6.283 2.638 9.257 -99.200 -91.000 PHE 118 1.000 8.806 -2.658 4.872 -99.200 -91.000 TYR 124 0.840 13.933 -2.231 4.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmzA8 PRO 79 HA -0.09 -0.02 0.15 -0.51 4.44 3.97 1cmzA8 PRO 79 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 1cmzA8 PRO 79 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1cmzA8 PRO 79 HG2 -0.01 0.02 -0.00 -0.04 2.03 2.00 1cmzA8 PRO 79 HG3 0.02 -0.00 0.03 -0.04 2.03 2.04 1cmzA8 PRO 79 HD2 -0.01 -0.00 0.04 -0.04 3.68 3.66 1cmzA8 PRO 79 HD3 0.01 -0.02 0.05 -0.04 3.65 3.66 1cmzA8 SER 80 H -0.11 0.11 0.16 -0.55 8.46 8.07 1cmzA8 SER 80 HA -0.09 0.31 0.76 -0.75 4.49 4.72 1cmzA8 SER 80 HB2 -0.06 0.11 0.13 -0.04 3.95 4.09 1cmzA8 SER 80 HB3 -0.07 0.01 0.17 -0.04 3.93 4.00 1cmzA8 PRO 81 HA -0.17 0.12 0.33 -0.51 4.44 4.21 1cmzA8 PRO 81 HB2 -0.08 0.03 0.05 -0.04 2.28 2.24 1cmzA8 PRO 81 HB3 -0.10 0.09 0.16 -0.04 2.02 2.12 1cmzA8 PRO 81 HG2 -0.06 0.04 0.08 -0.04 2.03 2.04 1cmzA8 PRO 81 HG3 -0.08 0.13 0.12 -0.04 2.03 2.16 1cmzA8 PRO 81 HD2 -0.07 0.07 0.24 -0.04 3.68 3.87 1cmzA8 PRO 81 HD3 -0.09 0.28 0.26 -0.04 3.65 4.06 1cmzA8 GLU 82 H -0.14 -0.00 -1.24 -0.55 8.60 6.67 1cmzA8 GLU 82 HA -0.09 0.14 0.55 -0.75 4.29 4.14 1cmzA8 GLU 82 HB2 -0.07 0.01 0.02 -0.04 2.09 2.01 1cmzA8 GLU 82 HB3 -0.11 -0.01 0.05 -0.04 1.99 1.88 1cmzA8 GLU 82 HG2 -0.06 -0.00 -0.09 -0.04 2.34 2.15 1cmzA8 GLU 82 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 1cmzA8 GLU 83 H -0.31 0.37 0.08 -0.55 8.60 8.19 1cmzA8 GLU 83 HA -0.71 0.08 0.43 -0.75 4.29 3.34 1cmzA8 GLU 83 HB2 -0.68 0.09 0.10 -0.04 2.09 1.56 1cmzA8 GLU 83 HB3 -1.98 0.03 -0.01 -0.04 1.99 -0.01 1cmzA8 GLU 83 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 1cmzA8 GLU 83 HG3 -0.20 -0.08 0.06 -0.04 2.34 2.09 1cmzA8 VAL 84 H -0.44 0.17 -0.35 -0.55 8.24 7.07 1cmzA8 VAL 84 HA -0.05 0.11 0.43 -0.75 4.13 3.86 1cmzA8 VAL 84 HB -0.22 -0.01 0.00 -0.04 2.12 1.85 1cmzA8 VAL 84 HG13 -0.59 0.01 -0.11 -0.04 0.97 0.25 1cmzA8 VAL 84 HG23 -0.32 0.06 -0.19 -0.04 0.95 0.46 1cmzA8 GLN 85 H -0.13 0.56 -0.11 -0.55 8.47 8.25 1cmzA8 GLN 85 HA 0.07 0.09 0.46 -0.75 4.36 4.22 1cmzA8 GLN 85 HB2 -0.04 0.05 0.20 -0.04 2.15 2.31 1cmzA8 GLN 85 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1cmzA8 GLN 85 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1cmzA8 GLN 85 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 1cmzA8 GLN 85 HE21 0.06 -0.00 0.05 -0.04 6.97 7.03 1cmzA8 GLN 85 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 1cmzA8 SER 86 H -0.09 0.36 -0.41 -0.55 8.46 7.77 1cmzA8 SER 86 HA 0.07 0.08 0.60 -0.75 4.49 4.48 1cmzA8 SER 86 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1cmzA8 SER 86 HB3 0.08 -0.10 0.03 -0.04 3.93 3.89 1cmzA8 TRP 87 H 0.05 0.44 -0.23 -0.55 7.97 7.68 1cmzA8 TRP 87 HA 0.03 -0.02 0.38 -0.75 4.62 4.26 1cmzA8 TRP 87 HB2 0.21 0.11 0.10 -0.04 3.23 3.61 1cmzA8 TRP 87 HB3 0.06 -0.07 0.05 -0.04 3.23 3.22 1cmzA8 TRP 87 HD1 0.02 -0.13 -0.28 -0.04 7.22 6.78 1cmzA8 TRP 87 HE1 0.01 0.01 -0.05 -0.04 10.20 10.14 1cmzA8 TRP 87 HE3 0.33 0.03 -0.06 -0.04 7.59 7.84 1cmzA8 TRP 87 HZ2 0.03 -0.12 -0.04 -0.04 7.44 7.27 1cmzA8 TRP 87 HZ3 0.20 0.01 -0.06 -0.04 7.13 7.24 1cmzA8 TRP 87 HH2 0.07 -0.02 -0.24 -0.04 7.19 6.96 1cmzA8 ALA 88 H 0.23 0.18 -0.85 -0.55 8.40 7.42 1cmzA8 ALA 88 HA 0.10 0.10 0.54 -0.75 4.34 4.33 1cmzA8 ALA 88 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 1cmzA8 GLN 89 H 0.16 0.41 -0.36 -0.55 8.47 8.13 1cmzA8 GLN 89 HA 0.10 0.12 0.74 -0.75 4.36 4.57 1cmzA8 GLN 89 HB2 0.09 0.03 0.11 -0.04 2.15 2.34 1cmzA8 GLN 89 HB3 0.07 -0.08 0.10 -0.04 2.02 2.07 1cmzA8 GLN 89 HG2 0.07 -0.02 -0.04 -0.04 2.40 2.37 1cmzA8 GLN 89 HG3 0.09 0.18 0.13 -0.04 2.39 2.75 1cmzA8 GLN 89 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1cmzA8 GLN 89 HE22 0.03 -0.07 -0.02 -0.04 7.69 7.58 1cmzA8 SER 90 H 0.16 0.36 -0.08 -0.55 8.46 8.36 1cmzA8 SER 90 HA 0.11 0.15 0.65 -0.75 4.49 4.65 1cmzA8 SER 90 HB2 0.06 -0.18 0.08 -0.04 3.95 3.87 1cmzA8 SER 90 HB3 0.07 0.15 -0.13 -0.04 3.93 3.98 1cmzA8 PHE 91 H 0.13 0.15 0.13 -0.55 8.34 8.20 1cmzA8 PHE 91 HA -0.12 0.27 0.66 -0.75 4.62 4.68 1cmzA8 PHE 91 HB2 -0.38 0.09 0.07 -0.04 3.15 2.88 1cmzA8 PHE 91 HB3 -0.28 -0.04 0.09 -0.04 3.06 2.79 1cmzA8 PHE 91 HD2 -0.43 0.03 0.01 -0.04 7.28 6.85 1cmzA8 PHE 91 HE2 -1.59 0.05 -0.01 -0.04 7.38 5.79 1cmzA8 PHE 91 HZ -0.57 -0.03 -0.06 -0.04 7.32 6.63 1cmzA8 ASP 92 H 0.02 0.09 0.03 -0.55 8.40 7.99 1cmzA8 ASP 92 HA -0.16 0.10 0.38 -0.75 4.63 4.20 1cmzA8 ASP 92 HB2 -0.08 0.07 -0.01 -0.04 2.71 2.65 1cmzA8 ASP 92 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1cmzA8 LYS 93 H -0.01 0.10 -0.25 -0.55 8.42 7.70 1cmzA8 LYS 93 HA 0.07 0.05 0.25 -0.75 4.32 3.94 1cmzA8 LYS 93 HB2 0.22 0.15 -0.15 -0.04 1.87 2.05 1cmzA8 LYS 93 HB3 0.31 0.01 -0.07 -0.04 1.79 1.99 1cmzA8 LYS 93 HG2 0.08 0.01 -0.02 -0.04 1.46 1.49 1cmzA8 LYS 93 HG3 0.06 -0.11 -0.02 -0.04 1.46 1.35 1cmzA8 LYS 93 HD2 0.15 0.13 -0.10 -0.04 1.69 1.83 1cmzA8 LYS 93 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.69 1cmzA8 LYS 93 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.92 1cmzA8 LYS 93 HE3 0.06 0.04 -0.04 -0.04 2.99 3.01 1cmzA8 LEU 94 H -0.32 0.21 -0.86 -0.55 8.37 6.85 1cmzA8 LEU 94 HA -1.79 0.03 0.52 -0.75 4.35 2.36 1cmzA8 LEU 94 HB2 -0.67 0.07 0.11 -0.04 1.64 1.12 1cmzA8 LEU 94 HB3 -0.81 0.23 0.14 -0.04 1.64 1.15 1cmzA8 LEU 94 HG -1.37 -0.12 0.06 -0.04 1.64 0.17 1cmzA8 LEU 94 HD13 -0.82 0.00 -0.03 -0.04 0.93 0.04 1cmzA8 LEU 94 HD23 -1.40 -0.01 -0.27 -0.04 0.89 -0.83 1cmzA8 MET 95 H -0.51 0.49 -0.01 -0.55 8.47 7.88 1cmzA8 MET 95 HA -0.47 0.07 0.80 -0.75 4.52 4.17 1cmzA8 MET 95 HB2 -0.77 0.03 0.06 -0.04 2.15 1.43 1cmzA8 MET 95 HB3 -0.36 0.00 0.04 -0.04 2.03 1.67 1cmzA8 MET 95 HG2 -1.82 -0.01 0.03 -0.04 2.63 0.79 1cmzA8 MET 95 HG3 -0.85 -0.02 0.15 -0.04 2.56 1.80 1cmzA8 MET 95 HE3 -1.03 -0.00 -0.02 -0.04 2.10 1.00 1cmzA8 HIS 96 H -0.11 0.30 -0.35 -0.55 8.41 7.71 1cmzA8 HIS 96 HA 0.00 0.16 0.74 -0.75 4.63 4.78 1cmzA8 HIS 96 HB2 -0.05 0.03 -0.10 -0.04 3.26 3.10 1cmzA8 HIS 96 HB3 -0.00 -0.02 0.05 -0.04 3.20 3.19 1cmzA8 HIS 96 HD2 0.02 -0.02 0.07 -0.04 6.97 6.99 1cmzA8 HIS 96 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1cmzA8 SER 97 H -0.07 0.21 -0.47 -0.55 8.46 7.59 1cmzA8 SER 97 HA 0.03 0.21 0.69 -0.75 4.49 4.67 1cmzA8 SER 97 HB2 0.18 0.12 0.02 -0.04 3.95 4.23 1cmzA8 SER 97 HB3 0.14 0.10 -0.06 -0.04 3.93 4.07 1cmzA8 PRO 98 HA 0.03 0.13 0.39 -0.51 4.44 4.48 1cmzA8 PRO 98 HB2 0.05 0.05 -0.04 -0.04 2.28 2.30 1cmzA8 PRO 98 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1cmzA8 PRO 98 HG2 0.06 0.02 0.10 -0.04 2.03 2.18 1cmzA8 PRO 98 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 1cmzA8 PRO 98 HD2 0.08 0.10 0.25 -0.04 3.68 4.06 1cmzA8 PRO 98 HD3 0.02 0.22 0.17 -0.04 3.65 4.01 1cmzA8 ALA 99 H 0.13 0.15 -0.08 -0.55 8.40 8.05 1cmzA8 ALA 99 HA 0.13 0.14 0.50 -0.75 4.34 4.35 1cmzA8 ALA 99 HB3 0.24 0.02 0.07 -0.04 1.41 1.70 1cmzA8 GLY 100 H 0.09 0.07 -0.39 -0.55 8.43 7.65 1cmzA8 GLY 100 HA2 -0.62 0.02 0.46 -0.51 4.01 3.36 1cmzA8 GLY 100 HA3 -0.58 0.40 0.43 -0.51 4.01 3.75 1cmzA8 ARG 101 H -0.14 0.36 0.02 -0.55 8.46 8.15 1cmzA8 ARG 101 HA -0.08 -0.01 0.31 -0.75 4.34 3.81 1cmzA8 ARG 101 HB2 0.09 -0.04 0.09 -0.04 1.90 2.00 1cmzA8 ARG 101 HB3 0.03 0.06 0.13 -0.04 1.80 1.98 1cmzA8 ARG 101 HG2 0.03 0.12 -0.01 -0.04 1.67 1.77 1cmzA8 ARG 101 HG3 0.06 -0.01 -0.30 -0.04 1.67 1.38 1cmzA8 ARG 101 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.21 1cmzA8 ARG 101 HD3 0.08 0.03 -0.01 -0.04 3.22 3.28 1cmzA8 SER 102 H 0.04 0.06 -1.52 -0.55 8.46 6.50 1cmzA8 SER 102 HA 0.08 0.06 0.59 -0.75 4.49 4.47 1cmzA8 SER 102 HB2 0.08 0.09 0.09 -0.04 3.95 4.17 1cmzA8 SER 102 HB3 0.13 0.13 0.18 -0.04 3.93 4.32 1cmzA8 VAL 103 H 0.15 0.59 0.27 -0.55 8.24 8.69 1cmzA8 VAL 103 HA 0.21 0.03 0.47 -0.75 4.13 4.09 1cmzA8 VAL 103 HB 0.33 0.04 0.18 -0.04 2.12 2.62 1cmzA8 VAL 103 HG13 0.46 -0.01 -0.09 -0.04 0.97 1.29 1cmzA8 VAL 103 HG23 0.36 0.05 0.09 -0.04 0.95 1.41 1cmzA8 PHE 104 H 0.19 0.56 -0.11 -0.55 8.34 8.43 1cmzA8 PHE 104 HA 0.12 0.01 0.39 -0.75 4.62 4.38 1cmzA8 PHE 104 HB2 -0.20 0.11 -0.03 -0.04 3.15 2.98 1cmzA8 PHE 104 HB3 -0.10 0.02 -0.13 -0.04 3.06 2.81 1cmzA8 PHE 104 HD2 -0.25 -0.01 -0.10 -0.04 7.28 6.88 1cmzA8 PHE 104 HE2 -1.09 0.00 -0.10 -0.04 7.38 6.16 1cmzA8 PHE 104 HZ -0.23 0.02 -0.13 -0.04 7.32 6.94 1cmzA8 ARG 105 H 0.15 0.27 -0.56 -0.55 8.46 7.76 1cmzA8 ARG 105 HA 0.06 -0.06 0.34 -0.75 4.34 3.92 1cmzA8 ARG 105 HB2 0.09 0.07 0.19 -0.04 1.90 2.21 1cmzA8 ARG 105 HB3 0.09 0.18 0.24 -0.04 1.80 2.27 1cmzA8 ARG 105 HG2 0.07 -0.02 0.00 -0.04 1.67 1.67 1cmzA8 ARG 105 HG3 0.06 -0.01 -0.25 -0.04 1.67 1.43 1cmzA8 ARG 105 HD2 0.06 -0.05 0.12 -0.04 3.22 3.31 1cmzA8 ARG 105 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 1cmzA8 ALA 106 H 0.12 0.37 -0.52 -0.55 8.40 7.82 1cmzA8 ALA 106 HA 0.05 0.06 0.57 -0.75 4.34 4.27 1cmzA8 ALA 106 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1cmzA8 PHE 107 H 0.23 0.54 0.12 -0.55 8.34 8.67 1cmzA8 PHE 107 HA -0.02 -0.02 0.37 -0.75 4.62 4.20 1cmzA8 PHE 107 HB2 0.09 -0.05 0.11 -0.04 3.15 3.26 1cmzA8 PHE 107 HB3 -0.04 0.06 0.16 -0.04 3.06 3.20 1cmzA8 PHE 107 HD2 -0.20 -0.01 0.02 -0.04 7.28 7.05 1cmzA8 PHE 107 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 1cmzA8 PHE 107 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 1cmzA8 LEU 108 H -0.22 0.50 -0.20 -0.55 8.37 7.90 1cmzA8 LEU 108 HA -0.70 -0.02 0.32 -0.75 4.35 3.19 1cmzA8 LEU 108 HB2 -0.18 0.26 0.04 -0.04 1.64 1.73 1cmzA8 LEU 108 HB3 -0.18 0.06 -0.17 -0.04 1.64 1.31 1cmzA8 LEU 108 HG -0.35 -0.05 0.01 -0.04 1.64 1.20 1cmzA8 LEU 108 HD13 -0.77 0.02 0.00 -0.04 0.93 0.15 1cmzA8 LEU 108 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.70 1cmzA8 ARG 109 H -0.11 0.39 -0.42 -0.55 8.46 7.77 1cmzA8 ARG 109 HA -0.06 -0.17 0.23 -0.75 4.34 3.60 1cmzA8 ARG 109 HB2 -0.01 0.17 0.22 -0.04 1.90 2.24 1cmzA8 ARG 109 HB3 -0.02 0.16 0.18 -0.04 1.80 2.07 1cmzA8 ARG 109 HG2 0.02 -0.09 0.07 -0.04 1.67 1.63 1cmzA8 ARG 109 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1cmzA8 ARG 109 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1cmzA8 ARG 109 HD3 -0.02 0.05 -0.44 -0.04 3.22 2.78 1cmzA8 THR 110 H -0.17 0.48 -0.38 -0.55 8.28 7.65 1cmzA8 THR 110 HA -0.20 0.00 0.42 -0.75 4.39 3.86 1cmzA8 THR 110 HB -0.13 -0.05 0.08 -0.04 4.32 4.18 1cmzA8 THR 110 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 1cmzA8 GLU 111 H -0.48 0.28 0.04 -0.55 8.60 7.90 1cmzA8 GLU 111 HA -0.60 0.01 0.34 -0.75 4.29 3.29 1cmzA8 GLU 111 HB2 -0.38 -0.01 0.05 -0.04 2.09 1.70 1cmzA8 GLU 111 HB3 -0.22 -0.03 0.13 -0.04 1.99 1.84 1cmzA8 GLU 111 HG2 -0.22 -0.01 0.05 -0.04 2.34 2.12 1cmzA8 GLU 111 HG3 -0.57 0.07 0.11 -0.04 2.34 1.91 1cmzA8 TYR 112 H -0.47 0.36 -1.48 -0.55 8.29 6.14 1cmzA8 TYR 112 HA -0.04 0.04 0.35 -0.75 4.56 4.16 1cmzA8 TYR 112 HB2 -0.04 0.09 0.33 -0.04 3.06 3.40 1cmzA8 TYR 112 HB3 -0.02 -0.12 0.22 -0.04 2.98 3.02 1cmzA8 TYR 112 HD2 -0.03 0.00 0.02 -0.04 7.15 7.11 1cmzA8 TYR 112 HE2 -0.01 -0.09 0.03 -0.04 6.85 6.74 1cmzA8 SER 113 H -0.14 0.60 -0.39 -0.55 8.46 7.98 1cmzA8 SER 113 HA -0.01 0.15 0.65 -0.75 4.49 4.53 1cmzA8 SER 113 HB2 -0.11 0.11 -0.09 -0.04 3.95 3.81 1cmzA8 SER 113 HB3 -0.20 0.02 0.01 -0.04 3.93 3.72 1cmzA8 GLU 114 H 0.03 0.32 -0.52 -0.55 8.60 7.88 1cmzA8 GLU 114 HA 0.03 0.12 0.44 -0.75 4.29 4.13 1cmzA8 GLU 114 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 1cmzA8 GLU 114 HB3 0.06 0.00 -0.03 -0.04 1.99 1.98 1cmzA8 GLU 114 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 1cmzA8 GLU 114 HG3 0.03 0.06 -0.01 -0.04 2.34 2.38 1cmzA8 GLU 115 H 0.07 0.21 -0.07 -0.55 8.60 8.26 1cmzA8 GLU 115 HA 0.18 0.05 0.28 -0.75 4.29 4.05 1cmzA8 GLU 115 HB2 0.20 0.04 -0.09 -0.04 2.09 2.20 1cmzA8 GLU 115 HB3 0.13 0.09 0.00 -0.04 1.99 2.18 1cmzA8 GLU 115 HG2 0.02 -0.16 -0.11 -0.04 2.34 2.04 1cmzA8 GLU 115 HG3 -0.04 0.01 -0.35 -0.04 2.34 1.92 1cmzA8 ASN 116 H 0.03 0.11 -0.52 -0.55 8.53 7.60 1cmzA8 ASN 116 HA 0.02 0.01 0.28 -0.75 4.76 4.31 1cmzA8 ASN 116 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.80 1cmzA8 ASN 116 HB3 0.01 0.13 -0.03 -0.04 2.79 2.86 1cmzA8 ASN 116 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1cmzA8 ASN 116 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 1cmzA8 MET 117 H 0.08 0.31 -0.25 -0.55 8.47 8.05 1cmzA8 MET 117 HA 0.17 0.02 0.37 -0.75 4.52 4.32 1cmzA8 MET 117 HB2 0.06 0.07 0.12 -0.04 2.15 2.36 1cmzA8 MET 117 HB3 0.09 -0.01 0.18 -0.04 2.03 2.26 1cmzA8 MET 117 HG2 0.10 0.03 0.01 -0.04 2.63 2.73 1cmzA8 MET 117 HG3 0.16 -0.06 -0.11 -0.04 2.56 2.50 1cmzA8 MET 117 HE3 0.05 0.02 0.03 -0.04 2.10 2.15 1cmzA8 LEU 118 H 0.13 0.51 -0.01 -0.55 8.37 8.45 1cmzA8 LEU 118 HA 0.13 0.00 0.41 -0.75 4.35 4.14 1cmzA8 LEU 118 HB2 0.17 0.05 0.05 -0.04 1.64 1.87 1cmzA8 LEU 118 HB3 0.11 -0.03 0.01 -0.04 1.64 1.69 1cmzA8 LEU 118 HG 0.11 0.07 0.06 -0.04 1.64 1.84 1cmzA8 LEU 118 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.89 1cmzA8 LEU 118 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 1cmzA8 PHE 119 H 0.21 0.71 -0.17 -0.55 8.34 8.54 1cmzA8 PHE 119 HA -0.14 -0.06 0.30 -0.75 4.62 3.97 1cmzA8 PHE 119 HB2 -0.35 0.05 0.05 -0.04 3.15 2.86 1cmzA8 PHE 119 HB3 -0.06 0.13 0.05 -0.04 3.06 3.14 1cmzA8 PHE 119 HD2 -0.62 0.06 -0.15 -0.04 7.28 6.52 1cmzA8 PHE 119 HE2 -0.14 -0.02 -0.14 -0.04 7.38 7.04 1cmzA8 PHE 119 HZ -0.02 -0.05 -0.10 -0.04 7.32 7.11 1cmzA8 TRP 120 H 0.34 0.46 -0.76 -0.55 7.97 7.46 1cmzA8 TRP 120 HA -0.00 -0.01 0.55 -0.75 4.62 4.41 1cmzA8 TRP 120 HB2 0.14 0.07 0.11 -0.04 3.23 3.51 1cmzA8 TRP 120 HB3 0.06 0.13 0.18 -0.04 3.23 3.55 1cmzA8 TRP 120 HD1 0.14 0.01 0.01 -0.04 7.22 7.33 1cmzA8 TRP 120 HE1 -0.21 -0.03 -0.05 -0.04 10.20 9.88 1cmzA8 TRP 120 HE3 -0.02 0.03 -0.09 -0.04 7.59 7.48 1cmzA8 TRP 120 HZ2 -0.29 -0.02 -0.02 -0.04 7.44 7.07 1cmzA8 TRP 120 HZ3 -0.08 0.01 0.01 -0.04 7.13 7.03 1cmzA8 TRP 120 HH2 -0.14 0.13 0.04 -0.04 7.19 7.19 1cmzA8 LEU 121 H 0.20 0.42 0.11 -0.55 8.37 8.56 1cmzA8 LEU 121 HA -0.31 0.04 0.46 -0.75 4.35 3.78 1cmzA8 LEU 121 HB2 0.04 0.04 0.16 -0.04 1.64 1.84 1cmzA8 LEU 121 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 1cmzA8 LEU 121 HG 0.36 0.04 0.08 -0.04 1.64 2.08 1cmzA8 LEU 121 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.99 1cmzA8 LEU 121 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.96 1cmzA8 ALA 122 H -0.11 0.73 -0.07 -0.55 8.40 8.41 1cmzA8 ALA 122 HA -0.14 0.01 0.33 -0.75 4.34 3.80 1cmzA8 ALA 122 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.20 1cmzA8 CYS 123 H -0.43 0.38 -0.48 -0.55 8.50 7.42 1cmzA8 CYS 123 HA -0.37 0.02 0.54 -0.75 4.58 4.02 1cmzA8 CYS 123 HB2 -0.27 -0.13 0.06 -0.04 2.97 2.60 1cmzA8 CYS 123 HB3 -0.70 0.09 0.14 -0.04 2.97 2.47 1cmzA8 GLU 124 H -0.54 0.63 -0.05 -0.55 8.60 8.10 1cmzA8 GLU 124 HA -0.35 0.04 0.48 -0.75 4.29 3.70 1cmzA8 GLU 124 HB2 -0.86 0.06 0.13 -0.04 2.09 1.39 1cmzA8 GLU 124 HB3 -0.59 -0.04 0.13 -0.04 1.99 1.44 1cmzA8 GLU 124 HG2 -1.19 0.03 0.06 -0.04 2.34 1.19 1cmzA8 GLU 124 HG3 -2.48 -0.02 0.00 -0.04 2.34 -0.19 1cmzA8 GLU 125 H -0.26 0.22 -0.84 -0.55 8.60 7.17 1cmzA8 GLU 125 HA -0.14 0.08 0.62 -0.75 4.29 4.10 1cmzA8 GLU 125 HB2 -0.13 0.11 0.03 -0.04 2.09 2.05 1cmzA8 GLU 125 HB3 -0.13 0.13 0.12 -0.04 1.99 2.06 1cmzA8 GLU 125 HG2 -0.08 -0.08 -0.16 -0.04 2.34 1.98 1cmzA8 GLU 125 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1cmzA8 LEU 126 H -0.16 0.38 -0.12 -0.55 8.37 7.93 1cmzA8 LEU 126 HA -0.07 -0.04 0.33 -0.75 4.35 3.82 1cmzA8 LEU 126 HB2 -0.10 0.06 0.16 -0.04 1.64 1.72 1cmzA8 LEU 126 HB3 -0.06 0.12 0.02 -0.04 1.64 1.67 1cmzA8 LEU 126 HG -0.03 0.00 0.06 -0.04 1.64 1.64 1cmzA8 LEU 126 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1cmzA8 LEU 126 HD23 0.07 -0.02 0.06 -0.04 0.89 0.96 1cmzA8 LYS 127 H -0.11 0.16 -1.12 -0.55 8.42 6.80 1cmzA8 LYS 127 HA -0.03 0.16 0.42 -0.75 4.32 4.12 1cmzA8 LYS 127 HB2 -0.11 0.17 0.03 -0.04 1.87 1.92 1cmzA8 LYS 127 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.70 1cmzA8 LYS 127 HG2 -0.04 0.14 0.03 -0.04 1.46 1.55 1cmzA8 LYS 127 HG3 -0.12 -0.00 -0.03 -0.04 1.46 1.27 1cmzA8 LYS 127 HD2 -0.17 0.06 0.07 -0.04 1.69 1.61 1cmzA8 LYS 127 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 1cmzA8 LYS 127 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1cmzA8 LYS 127 HE3 -0.17 -0.02 -0.06 -0.04 2.99 2.71 1cmzA8 ALA 128 H -0.07 0.65 -0.19 -0.55 8.40 8.24 1cmzA8 ALA 128 HA -0.04 0.09 0.59 -0.75 4.34 4.23 1cmzA8 ALA 128 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 1cmzA8 GLU 129 H -0.05 0.24 -0.34 -0.55 8.60 7.90 1cmzA8 GLU 129 HA -0.04 0.01 0.44 -0.75 4.29 3.95 1cmzA8 GLU 129 HB2 -0.03 0.15 0.13 -0.04 2.09 2.30 1cmzA8 GLU 129 HB3 -0.03 -0.17 0.02 -0.04 1.99 1.77 1cmzA8 GLU 129 HG2 -0.05 0.11 -0.01 -0.04 2.34 2.35 1cmzA8 GLU 129 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.18 1cmzA8 ALA 130 H -0.03 0.82 -0.46 -0.55 8.40 8.19 1cmzA8 ALA 130 HA -0.02 0.05 0.30 -0.75 4.34 3.92 1cmzA8 ALA 130 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1cmzA8 ASN 131 H -0.05 -0.13 -1.02 -0.55 8.53 6.79 1cmzA8 ASN 131 HA -0.11 0.11 0.38 -0.75 4.76 4.38 1cmzA8 ASN 131 HB2 -0.08 -0.14 0.06 -0.04 2.88 2.68 1cmzA8 ASN 131 HB3 -0.17 -0.09 0.22 -0.04 2.79 2.70 1cmzA8 ASN 131 HD21 -0.04 0.07 0.01 -0.04 7.03 7.03 1cmzA8 ASN 131 HD22 -0.08 -0.01 0.04 -0.04 7.74 7.65 1cmzA8 GLN 132 H -0.30 -0.16 0.24 -0.55 8.47 7.71 1cmzA8 GLN 132 HA -0.03 0.23 0.67 -0.75 4.36 4.48 1cmzA8 GLN 132 HB2 -0.17 -0.05 0.00 -0.04 2.15 1.89 1cmzA8 GLN 132 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1cmzA8 GLN 132 HG2 -0.07 0.16 -0.49 -0.04 2.40 1.96 1cmzA8 GLN 132 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 1cmzA8 GLN 132 HE21 0.01 -0.04 0.03 -0.04 6.97 6.94 1cmzA8 GLN 132 HE22 -0.02 0.17 0.04 -0.04 7.69 7.84 1cmzA8 HIS 133 H -0.22 -0.18 0.25 -0.55 8.41 7.72 1cmzA8 HIS 133 HA -0.01 0.31 0.85 -0.75 4.63 5.02 1cmzA8 HIS 133 HB2 -0.01 -0.04 0.13 -0.04 3.26 3.30 1cmzA8 HIS 133 HB3 -0.01 0.09 0.09 -0.04 3.20 3.33 1cmzA8 HIS 133 HD2 -0.01 0.03 0.03 -0.04 6.97 6.98 1cmzA8 HIS 133 HE1 -0.01 0.08 -0.05 -0.04 7.75 7.73 1cmzA8 VAL 134 H 0.02 0.02 0.12 -0.55 8.24 7.85 1cmzA8 VAL 134 HA 0.03 0.19 0.65 -0.75 4.13 4.25 1cmzA8 VAL 134 HB 0.01 0.07 0.08 -0.04 2.12 2.25 1cmzA8 VAL 134 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1cmzA8 VAL 134 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1cmzA8 VAL 135 H 0.01 0.02 -0.50 -0.55 8.24 7.22 1cmzA8 VAL 135 HA -0.00 0.08 0.40 -0.75 4.13 3.85 1cmzA8 VAL 135 HB -0.01 0.02 -0.10 -0.04 2.12 2.00 1cmzA8 VAL 135 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 1cmzA8 VAL 135 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 1cmzA8 ASP 136 H 0.03 0.11 -0.55 -0.55 8.40 7.45 1cmzA8 ASP 136 HA 0.02 0.12 0.35 -0.75 4.63 4.37 1cmzA8 ASP 136 HB2 0.03 0.11 0.08 -0.04 2.71 2.89 1cmzA8 ASP 136 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1cmzA8 GLU 137 H 0.02 0.11 -0.39 -0.55 8.60 7.79 1cmzA8 GLU 137 HA 0.01 0.10 0.41 -0.75 4.29 4.05 1cmzA8 GLU 137 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1cmzA8 GLU 137 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1cmzA8 GLU 137 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1cmzA8 GLU 137 HG3 0.02 0.06 0.15 -0.04 2.34 2.53 1cmzA8 LYS 138 H 0.01 0.46 -0.04 -0.55 8.42 8.28 1cmzA8 LYS 138 HA -0.00 0.02 0.46 -0.75 4.32 4.04 1cmzA8 LYS 138 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 1cmzA8 LYS 138 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1cmzA8 LYS 138 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.28 1cmzA8 LYS 138 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.41 1cmzA8 LYS 138 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 1cmzA8 LYS 138 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 1cmzA8 LYS 138 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1cmzA8 LYS 138 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1cmzA8 ALA 139 H 0.03 0.68 -0.17 -0.55 8.40 8.39 1cmzA8 ALA 139 HA 0.08 -0.08 0.34 -0.75 4.34 3.93 1cmzA8 ALA 139 HB3 0.09 0.00 0.09 -0.04 1.41 1.55 1cmzA8 ARG 140 H 0.04 0.34 -0.72 -0.55 8.46 7.57 1cmzA8 ARG 140 HA 0.11 0.02 0.46 -0.75 4.34 4.18 1cmzA8 ARG 140 HB2 0.03 0.25 0.21 -0.04 1.90 2.35 1cmzA8 ARG 140 HB3 0.05 -0.07 0.01 -0.04 1.80 1.74 1cmzA8 ARG 140 HG2 0.01 -0.05 0.02 -0.04 1.67 1.60 1cmzA8 ARG 140 HG3 0.02 0.25 0.09 -0.04 1.67 1.98 1cmzA8 ARG 140 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1cmzA8 ARG 140 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1cmzA8 LEU 141 H 0.03 0.37 0.02 -0.55 8.37 8.25 1cmzA8 LEU 141 HA 0.02 -0.00 0.36 -0.75 4.35 3.97 1cmzA8 LEU 141 HB2 0.00 0.03 0.20 -0.04 1.64 1.83 1cmzA8 LEU 141 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 1cmzA8 LEU 141 HG -0.01 0.00 0.05 -0.04 1.64 1.64 1cmzA8 LEU 141 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1cmzA8 LEU 141 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1cmzA8 ILE 142 H 0.02 0.42 -0.35 -0.55 8.25 7.79 1cmzA8 ILE 142 HA 0.11 0.01 0.38 -0.75 4.18 3.93 1cmzA8 ILE 142 HB -0.12 0.15 0.12 -0.04 1.89 2.00 1cmzA8 ILE 142 HG12 -0.30 -0.05 -0.09 -0.04 1.49 1.01 1cmzA8 ILE 142 HG13 -0.10 -0.02 -0.05 -0.04 1.21 1.00 1cmzA8 ILE 142 HG23 -0.49 -0.02 -0.12 -0.04 0.93 0.26 1cmzA8 ILE 142 HD13 -0.30 0.03 -0.10 -0.04 0.88 0.47 1cmzA8 TYR 143 H 0.23 0.52 0.02 -0.55 8.29 8.51 1cmzA8 TYR 143 HA 0.19 -0.10 0.41 -0.75 4.56 4.31 1cmzA8 TYR 143 HB2 0.19 0.02 0.14 -0.04 3.06 3.37 1cmzA8 TYR 143 HB3 0.09 0.06 0.12 -0.04 2.98 3.22 1cmzA8 TYR 143 HD2 0.13 -0.00 -0.20 -0.04 7.15 7.03 1cmzA8 TYR 143 HE2 0.06 0.01 -0.07 -0.04 6.85 6.80 1cmzA8 GLU 144 H 0.18 1.06 -0.20 -0.55 8.60 9.09 1cmzA8 GLU 144 HA 0.13 -0.00 0.43 -0.75 4.29 4.09 1cmzA8 GLU 144 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 1cmzA8 GLU 144 HB3 0.03 -0.06 -0.07 -0.04 1.99 1.85 1cmzA8 GLU 144 HG2 0.10 -0.03 -0.03 -0.04 2.34 2.34 1cmzA8 GLU 144 HG3 0.14 0.06 -0.05 -0.04 2.34 2.44 1cmzA8 ASP 145 H -0.03 0.80 0.03 -0.55 8.40 8.65 1cmzA8 ASP 145 HA -0.24 -0.01 0.45 -0.75 4.63 4.07 1cmzA8 ASP 145 HB2 -0.19 -0.03 0.14 -0.04 2.71 2.59 1cmzA8 ASP 145 HB3 -0.37 0.02 0.12 -0.04 2.70 2.44 1cmzA8 TYR 146 H -0.01 0.29 -0.49 -0.55 8.29 7.53 1cmzA8 TYR 146 HA -0.02 0.19 0.86 -0.75 4.56 4.84 1cmzA8 TYR 146 HB2 0.06 -0.10 0.16 -0.04 3.06 3.13 1cmzA8 TYR 146 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.91 1cmzA8 TYR 146 HD2 0.06 0.12 0.03 -0.04 7.15 7.31 1cmzA8 TYR 146 HE2 0.06 -0.06 -0.06 -0.04 6.85 6.76 1cmzA8 VAL 147 H 0.08 0.08 0.11 -0.55 8.24 7.97 1cmzA8 VAL 147 HA -0.10 -0.01 0.30 -0.75 4.13 3.57 1cmzA8 VAL 147 HB -1.39 0.11 0.09 -0.04 2.12 0.89 1cmzA8 VAL 147 HG13 -0.20 -0.00 0.02 -0.04 0.97 0.75 1cmzA8 VAL 147 HG23 0.01 -0.03 0.07 -0.04 0.95 0.96 1cmzA8 SER 148 H -0.21 0.21 -0.62 -0.55 8.46 7.30 1cmzA8 SER 148 HA 0.01 -0.06 0.33 -0.75 4.49 4.01 1cmzA8 SER 148 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 1cmzA8 SER 148 HB3 -0.00 0.16 0.23 -0.04 3.93 4.27 1cmzA8 ILE 149 H -0.02 -0.05 0.14 -0.55 8.25 7.76 1cmzA8 ILE 149 HA -0.00 0.20 0.67 -0.75 4.18 4.30 1cmzA8 ILE 149 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1cmzA8 ILE 149 HG12 0.00 -0.06 -0.08 -0.04 1.49 1.32 1cmzA8 ILE 149 HG13 -0.00 0.01 -0.19 -0.04 1.21 0.98 1cmzA8 ILE 149 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 1cmzA8 ILE 149 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1cmzA8 LEU 150 H -0.02 -0.01 0.12 -0.55 8.37 7.91 1cmzA8 LEU 150 HA -0.01 -0.05 0.37 -0.75 4.35 3.91 1cmzA8 LEU 150 HB2 -0.00 0.11 0.14 -0.04 1.64 1.85 1cmzA8 LEU 150 HB3 0.01 0.09 -0.01 -0.04 1.64 1.69 1cmzA8 LEU 150 HG -0.03 -0.09 0.10 -0.04 1.64 1.59 1cmzA8 LEU 150 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1cmzA8 LEU 150 HD23 -0.09 0.04 0.15 -0.04 0.89 0.95 1cmzA8 SER 151 H -0.00 0.04 0.16 -0.55 8.46 8.12 1cmzA8 SER 151 HA 0.00 0.18 0.67 -0.75 4.49 4.59 1cmzA8 SER 151 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 1cmzA8 SER 151 HB3 -0.00 0.05 -0.06 -0.04 3.93 3.87 1cmzA8 PRO 152 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1cmzA8 PRO 152 HB2 -0.01 0.04 0.10 -0.04 2.28 2.36 1cmzA8 PRO 152 HB3 -0.02 0.03 0.16 -0.04 2.02 2.16 1cmzA8 PRO 152 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1cmzA8 PRO 152 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1cmzA8 PRO 152 HD2 -0.00 -0.09 0.25 -0.04 3.68 3.79 1cmzA8 PRO 152 HD3 -0.01 0.21 0.23 -0.04 3.65 4.05 1cmzA8 LYS 153 H 0.01 -0.03 -1.33 -0.55 8.42 6.52 1cmzA8 LYS 153 HA 0.02 0.07 0.44 -0.75 4.32 4.09 1cmzA8 LYS 153 HB2 0.01 0.19 -0.15 -0.04 1.87 1.89 1cmzA8 LYS 153 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1cmzA8 LYS 153 HG2 0.09 -0.05 -0.15 -0.04 1.46 1.31 1cmzA8 LYS 153 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 1cmzA8 LYS 153 HD2 0.03 0.06 0.03 -0.04 1.69 1.77 1cmzA8 LYS 153 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1cmzA8 LYS 153 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.03 1cmzA8 LYS 153 HE3 0.07 -0.12 0.02 -0.04 2.99 2.92 1cmzA8 GLU 154 H 0.01 0.29 0.05 -0.55 8.60 8.41 1cmzA8 GLU 154 HA 0.11 0.03 0.47 -0.75 4.29 4.14 1cmzA8 GLU 154 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.00 1cmzA8 GLU 154 HB3 0.04 0.08 -0.45 -0.04 1.99 1.63 1cmzA8 GLU 154 HG2 -0.00 -0.05 -0.12 -0.04 2.34 2.13 1cmzA8 GLU 154 HG3 -0.02 0.09 -0.33 -0.04 2.34 2.03 1cmzA8 VAL 155 H -0.19 0.09 0.03 -0.55 8.24 7.62 1cmzA8 VAL 155 HA -0.16 0.03 0.40 -0.75 4.13 3.65 1cmzA8 VAL 155 HB -0.40 0.04 -0.10 -0.04 2.12 1.63 1cmzA8 VAL 155 HG13 -0.61 -0.00 -0.11 -0.04 0.97 0.21 1cmzA8 VAL 155 HG23 -0.73 0.01 -0.05 -0.04 0.95 0.14 1cmzA8 SER 156 H -0.10 0.08 0.11 -0.55 8.46 8.01 1cmzA8 SER 156 HA -0.05 0.17 0.60 -0.75 4.49 4.46 1cmzA8 SER 156 HB2 -0.04 -0.06 0.17 -0.04 3.95 3.98 1cmzA8 SER 156 HB3 -0.03 0.00 -0.04 -0.04 3.93 3.83 1cmzA8 LEU 157 H -0.03 0.35 0.15 -0.55 8.37 8.29 1cmzA8 LEU 157 HA -0.01 0.09 0.79 -0.75 4.35 4.47 1cmzA8 LEU 157 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.67 1cmzA8 LEU 157 HB3 0.02 -0.16 -0.16 -0.04 1.64 1.30 1cmzA8 LEU 157 HG -0.08 0.02 -0.53 -0.04 1.64 1.01 1cmzA8 LEU 157 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1cmzA8 LEU 157 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 1cmzA8 ASP 158 H 0.01 0.09 0.05 -0.55 8.40 8.01 1cmzA8 ASP 158 HA 0.00 0.15 0.35 -0.75 4.63 4.38 1cmzA8 ASP 158 HB2 0.01 0.12 0.16 -0.04 2.71 2.95 1cmzA8 ASP 158 HB3 0.01 -0.22 0.24 -0.04 2.70 2.70 1cmzA8 SER 159 H 0.01 -0.10 0.14 -0.55 8.46 7.98 1cmzA8 SER 159 HA 0.02 0.24 0.56 -0.75 4.49 4.56 1cmzA8 SER 159 HB2 0.01 0.23 -0.12 -0.04 3.95 4.03 1cmzA8 SER 159 HB3 0.01 -0.09 0.01 -0.04 3.93 3.83 1cmzA8 ARG 160 H 0.01 0.14 0.19 -0.55 8.46 8.25 1cmzA8 ARG 160 HA 0.02 0.14 0.40 -0.75 4.34 4.14 1cmzA8 ARG 160 HB2 0.01 0.07 0.04 -0.04 1.90 1.99 1cmzA8 ARG 160 HB3 0.01 0.09 0.15 -0.04 1.80 2.02 1cmzA8 ARG 160 HG2 0.01 0.03 0.15 -0.04 1.67 1.83 1cmzA8 ARG 160 HG3 0.02 -0.29 0.11 -0.04 1.67 1.47 1cmzA8 ARG 160 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 1cmzA8 ARG 160 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1cmzA8 VAL 161 H 0.02 -0.04 -0.38 -0.55 8.24 7.30 1cmzA8 VAL 161 HA 0.02 0.11 0.48 -0.75 4.13 3.98 1cmzA8 VAL 161 HB 0.05 0.05 -0.12 -0.04 2.12 2.06 1cmzA8 VAL 161 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 1cmzA8 VAL 161 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.92 1cmzA8 ARG 162 H 0.03 0.08 -0.32 -0.55 8.46 7.70 1cmzA8 ARG 162 HA 0.07 0.04 0.33 -0.75 4.34 4.02 1cmzA8 ARG 162 HB2 0.04 -0.00 0.04 -0.04 1.90 1.93 1cmzA8 ARG 162 HB3 0.04 0.12 0.09 -0.04 1.80 2.01 1cmzA8 ARG 162 HG2 0.06 -0.01 -0.12 -0.04 1.67 1.57 1cmzA8 ARG 162 HG3 0.07 -0.02 0.08 -0.04 1.67 1.76 1cmzA8 ARG 162 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1cmzA8 ARG 162 HD3 0.04 0.08 0.02 -0.04 3.22 3.32 1cmzA8 GLU 163 H 0.03 0.28 -0.50 -0.55 8.60 7.86 1cmzA8 GLU 163 HA 0.04 0.14 0.59 -0.75 4.29 4.31 1cmzA8 GLU 163 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1cmzA8 GLU 163 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 1cmzA8 GLU 163 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.11 1cmzA8 GLU 163 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1cmzA8 GLY 164 H 0.02 0.40 0.05 -0.55 8.43 8.34 1cmzA8 GLY 164 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 1cmzA8 GLY 164 HA3 -0.01 0.03 0.36 -0.51 4.01 3.89 1cmzA8 ILE 165 H 0.01 0.43 -0.41 -0.55 8.25 7.73 1cmzA8 ILE 165 HA -0.11 0.04 0.50 -0.75 4.18 3.86 1cmzA8 ILE 165 HB 0.08 0.12 0.02 -0.04 1.89 2.07 1cmzA8 ILE 165 HG12 -0.23 -0.04 -0.04 -0.04 1.49 1.14 1cmzA8 ILE 165 HG13 -0.03 0.08 0.03 -0.04 1.21 1.25 1cmzA8 ILE 165 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 1cmzA8 ILE 165 HD13 0.12 -0.03 -0.13 -0.04 0.88 0.80 1cmzA8 ASN 166 H 0.05 0.28 -0.27 -0.55 8.53 8.04 1cmzA8 ASN 166 HA 0.04 0.04 0.41 -0.75 4.76 4.49 1cmzA8 ASN 166 HB2 0.10 0.13 0.21 -0.04 2.88 3.28 1cmzA8 ASN 166 HB3 0.04 0.05 0.15 -0.04 2.79 2.98 1cmzA8 ASN 166 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 1cmzA8 ASN 166 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 1cmzA8 LYS 167 H -0.01 0.29 -0.46 -0.55 8.42 7.69 1cmzA8 LYS 167 HA -0.02 0.12 0.63 -0.75 4.32 4.30 1cmzA8 LYS 167 HB2 -0.01 0.00 0.04 -0.04 1.87 1.87 1cmzA8 LYS 167 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1cmzA8 LYS 167 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.21 1cmzA8 LYS 167 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1cmzA8 LYS 167 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1cmzA8 LYS 167 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1cmzA8 LYS 167 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1cmzA8 LYS 167 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1cmzA8 LYS 168 H -0.04 0.44 0.03 -0.55 8.42 8.29 1cmzA8 LYS 168 HA -0.04 0.07 0.35 -0.75 4.32 3.94 1cmzA8 LYS 168 HB2 -0.10 0.01 0.11 -0.04 1.87 1.85 1cmzA8 LYS 168 HB3 -0.09 0.00 0.00 -0.04 1.79 1.66 1cmzA8 LYS 168 HG2 -0.04 0.01 0.16 -0.04 1.46 1.55 1cmzA8 LYS 168 HG3 -0.06 -0.06 0.07 -0.04 1.46 1.36 1cmzA8 LYS 168 HD2 -0.04 0.00 0.04 -0.04 1.69 1.66 1cmzA8 LYS 168 HD3 -0.03 0.03 0.04 -0.04 1.68 1.67 1cmzA8 LYS 168 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1cmzA8 LYS 168 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 1cmzA8 MET 169 H -0.06 0.34 -0.63 -0.55 8.47 7.58 1cmzA8 MET 169 HA -0.05 -0.07 0.25 -0.75 4.52 3.89 1cmzA8 MET 169 HB2 -0.08 0.19 0.06 -0.04 2.15 2.28 1cmzA8 MET 169 HB3 -0.11 0.04 -0.10 -0.04 2.03 1.82 1cmzA8 MET 169 HG2 -0.09 -0.06 0.01 -0.04 2.63 2.45 1cmzA8 MET 169 HG3 -0.36 -0.01 -0.02 -0.04 2.56 2.13 1cmzA8 MET 169 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 1cmzA8 GLN 170 H -0.05 0.37 -0.59 -0.55 8.47 7.65 1cmzA8 GLN 170 HA -0.04 0.03 0.51 -0.75 4.36 4.11 1cmzA8 GLN 170 HB2 -0.03 0.05 0.03 -0.04 2.15 2.16 1cmzA8 GLN 170 HB3 -0.03 -0.07 0.13 -0.04 2.02 2.01 1cmzA8 GLN 170 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 1cmzA8 GLN 170 HG3 -0.04 0.08 0.03 -0.04 2.39 2.42 1cmzA8 GLN 170 HE21 -0.02 0.18 0.11 -0.04 6.97 7.20 1cmzA8 GLN 170 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 1cmzA8 GLU 171 H -0.04 0.94 -0.38 -0.55 8.60 8.57 1cmzA8 GLU 171 HA -0.02 0.06 0.65 -0.75 4.29 4.23 1cmzA8 GLU 171 HB2 -0.02 -0.00 -0.16 -0.04 2.09 1.87 1cmzA8 GLU 171 HB3 -0.03 -0.07 0.17 -0.04 1.99 2.02 1cmzA8 GLU 171 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 1cmzA8 GLU 171 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 1cmzA8 PRO 172 HA -0.09 0.04 0.36 -0.51 4.44 4.23 1cmzA8 PRO 172 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.21 1cmzA8 PRO 172 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1cmzA8 PRO 172 HG2 0.00 -0.08 -0.12 -0.04 2.03 1.79 1cmzA8 PRO 172 HG3 -0.00 0.13 0.02 -0.04 2.03 2.14 1cmzA8 PRO 172 HD2 -0.01 0.05 -0.00 -0.04 3.68 3.68 1cmzA8 PRO 172 HD3 -0.03 0.36 -0.28 -0.04 3.65 3.66 1cmzA8 SER 173 H -0.12 0.13 0.23 -0.55 8.46 8.15 1cmzA8 SER 173 HA -0.13 0.21 0.46 -0.75 4.49 4.28 1cmzA8 SER 173 HB2 -0.23 0.30 -0.12 -0.04 3.95 3.86 1cmzA8 SER 173 HB3 -0.70 -0.13 -0.18 -0.04 3.93 2.87 1cmzA8 ALA 174 H -0.12 0.27 0.07 -0.55 8.40 8.07 1cmzA8 ALA 174 HA -0.04 0.16 0.41 -0.75 4.34 4.11 1cmzA8 ALA 174 HB3 0.01 0.06 0.08 -0.04 1.41 1.53 1cmzA8 HIS 175 H -0.34 0.11 -1.18 -0.55 8.41 6.46 1cmzA8 HIS 175 HA 0.00 0.09 0.28 -0.75 4.63 4.24 1cmzA8 HIS 175 HB2 -0.01 -0.06 0.12 -0.04 3.26 3.28 1cmzA8 HIS 175 HB3 -0.02 0.25 -0.13 -0.04 3.20 3.26 1cmzA8 HIS 175 HD2 -0.02 0.05 -0.24 -0.04 6.97 6.72 1cmzA8 HIS 175 HE1 -0.02 0.04 -0.09 -0.04 7.75 7.63 1cmzA8 THR 176 H -0.10 0.31 0.09 -0.55 8.28 8.04 1cmzA8 THR 176 HA -0.12 0.18 0.56 -0.75 4.39 4.25 1cmzA8 THR 176 HB -0.17 0.02 0.18 -0.04 4.32 4.31 1cmzA8 THR 176 HG23 -0.46 0.02 -0.09 -0.04 1.22 0.66 1cmzA8 PHE 177 H 0.19 0.15 -0.09 -0.55 8.34 8.03 1cmzA8 PHE 177 HA 0.05 0.12 0.59 -0.75 4.62 4.63 1cmzA8 PHE 177 HB2 -0.07 0.09 0.08 -0.04 3.15 3.21 1cmzA8 PHE 177 HB3 -0.00 -0.08 0.19 -0.04 3.06 3.12 1cmzA8 PHE 177 HD2 0.04 -0.05 0.02 -0.04 7.28 7.26 1cmzA8 PHE 177 HE2 0.09 0.04 -0.02 -0.04 7.38 7.45 1cmzA8 PHE 177 HZ 0.15 0.09 -0.01 -0.04 7.32 7.50 1cmzA8 ASP 178 H 0.08 0.39 -0.79 -0.55 8.40 7.53 1cmzA8 ASP 178 HA 0.09 0.11 0.39 -0.75 4.63 4.47 1cmzA8 ASP 178 HB2 0.09 0.11 0.02 -0.04 2.71 2.88 1cmzA8 ASP 178 HB3 0.07 0.01 0.05 -0.04 2.70 2.79 1cmzA8 ASP 179 H 0.07 0.22 -0.07 -0.55 8.40 8.07 1cmzA8 ASP 179 HA 0.08 0.12 0.43 -0.75 4.63 4.51 1cmzA8 ASP 179 HB2 0.05 0.07 0.08 -0.04 2.71 2.86 1cmzA8 ASP 179 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 1cmzA8 ALA 180 H 0.14 0.05 -0.40 -0.55 8.40 7.64 1cmzA8 ALA 180 HA 0.16 0.06 0.39 -0.75 4.34 4.19 1cmzA8 ALA 180 HB3 0.36 0.02 0.01 -0.04 1.41 1.76 1cmzA8 GLN 181 H 0.27 0.53 -0.04 -0.55 8.47 8.68 1cmzA8 GLN 181 HA 0.46 0.03 0.33 -0.75 4.36 4.42 1cmzA8 GLN 181 HB2 0.14 0.00 0.05 -0.04 2.15 2.31 1cmzA8 GLN 181 HB3 0.07 0.02 0.14 -0.04 2.02 2.21 1cmzA8 GLN 181 HG2 0.14 -0.01 0.22 -0.04 2.40 2.71 1cmzA8 GLN 181 HG3 0.15 -0.01 -0.15 -0.04 2.39 2.35 1cmzA8 GLN 181 HE21 0.04 0.08 -0.13 -0.04 6.97 6.92 1cmzA8 GLN 181 HE22 -0.05 0.01 -0.29 -0.04 7.69 7.33 1cmzA8 LEU 182 H 0.19 0.45 -0.34 -0.55 8.37 8.12 1cmzA8 LEU 182 HA 0.28 0.01 0.37 -0.75 4.35 4.26 1cmzA8 LEU 182 HB2 0.13 0.07 0.12 -0.04 1.64 1.92 1cmzA8 LEU 182 HB3 0.13 0.01 0.14 -0.04 1.64 1.89 1cmzA8 LEU 182 HG 0.22 -0.05 -0.04 -0.04 1.64 1.73 1cmzA8 LEU 182 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1cmzA8 LEU 182 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.71 1cmzA8 GLN 183 H 0.16 0.51 -0.18 -0.55 8.47 8.41 1cmzA8 GLN 183 HA 0.10 -0.02 0.38 -0.75 4.36 4.06 1cmzA8 GLN 183 HB2 0.09 0.09 0.21 -0.04 2.15 2.50 1cmzA8 GLN 183 HB3 0.10 0.11 0.17 -0.04 2.02 2.35 1cmzA8 GLN 183 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 1cmzA8 GLN 183 HG3 0.05 -0.03 0.09 -0.04 2.39 2.46 1cmzA8 GLN 183 HE21 0.05 0.07 0.04 -0.04 6.97 7.09 1cmzA8 GLN 183 HE22 0.03 -0.17 0.04 -0.04 7.69 7.55 1cmzA8 ILE 184 H 0.19 0.50 -0.34 -0.55 8.25 8.05 1cmzA8 ILE 184 HA 0.06 0.01 0.54 -0.75 4.18 4.04 1cmzA8 ILE 184 HB 0.22 0.14 0.12 -0.04 1.89 2.33 1cmzA8 ILE 184 HG12 -0.20 -0.02 -0.04 -0.04 1.49 1.19 1cmzA8 ILE 184 HG13 -0.04 -0.07 0.05 -0.04 1.21 1.11 1cmzA8 ILE 184 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 1cmzA8 ILE 184 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.71 1cmzA8 TYR 185 H 0.34 0.55 -0.10 -0.55 8.29 8.54 1cmzA8 TYR 185 HA 0.08 -0.03 0.39 -0.75 4.56 4.26 1cmzA8 TYR 185 HB2 0.26 0.05 0.13 -0.04 3.06 3.46 1cmzA8 TYR 185 HB3 0.17 0.08 0.14 -0.04 2.98 3.33 1cmzA8 TYR 185 HD2 -0.15 0.01 -0.04 -0.04 7.15 6.93 1cmzA8 TYR 185 HE2 -0.43 -0.02 -0.04 -0.04 6.85 6.31 1cmzA8 THR 186 H 0.16 0.46 -0.52 -0.55 8.28 7.84 1cmzA8 THR 186 HA -0.01 0.06 0.58 -0.75 4.39 4.27 1cmzA8 THR 186 HB 0.06 0.18 0.17 -0.04 4.32 4.69 1cmzA8 THR 186 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1cmzA8 LEU 187 H 0.04 0.49 0.07 -0.55 8.37 8.41 1cmzA8 LEU 187 HA -0.04 0.03 0.45 -0.75 4.35 4.03 1cmzA8 LEU 187 HB2 0.01 0.12 0.23 -0.04 1.64 1.96 1cmzA8 LEU 187 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 1cmzA8 LEU 187 HG -0.02 -0.00 0.07 -0.04 1.64 1.65 1cmzA8 LEU 187 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1cmzA8 LEU 187 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 1cmzA8 MET 188 H 0.01 0.71 -0.05 -0.55 8.47 8.59 1cmzA8 MET 188 HA 0.01 0.01 0.45 -0.75 4.52 4.23 1cmzA8 MET 188 HB2 0.13 -0.04 0.02 -0.04 2.15 2.23 1cmzA8 MET 188 HB3 0.06 0.03 0.06 -0.04 2.03 2.14 1cmzA8 MET 188 HG2 -0.02 0.15 0.07 -0.04 2.63 2.79 1cmzA8 MET 188 HG3 0.04 0.02 -0.24 -0.04 2.56 2.34 1cmzA8 MET 188 HE3 0.06 0.01 -0.16 -0.04 2.10 1.98 1cmzA8 HIS 189 H -0.15 0.30 -0.41 -0.55 8.41 7.61 1cmzA8 HIS 189 HA -0.72 -0.01 0.35 -0.75 4.63 3.48 1cmzA8 HIS 189 HB2 -0.99 0.10 0.19 -0.04 3.26 2.52 1cmzA8 HIS 189 HB3 -0.43 0.14 0.17 -0.04 3.20 3.04 1cmzA8 HIS 189 HD2 -0.32 -0.02 -0.01 -0.04 6.97 6.57 1cmzA8 HIS 189 HE1 -1.82 0.03 -0.00 -0.04 7.75 5.91 1cmzA8 ARG 190 H -0.17 0.37 -0.45 -0.55 8.46 7.66 1cmzA8 ARG 190 HA -0.34 0.11 0.73 -0.75 4.34 4.09 1cmzA8 ARG 190 HB2 -0.13 0.06 0.14 -0.04 1.90 1.93 1cmzA8 ARG 190 HB3 -0.15 -0.04 0.04 -0.04 1.80 1.61 1cmzA8 ARG 190 HG2 -0.45 -0.02 -0.06 -0.04 1.67 1.10 1cmzA8 ARG 190 HG3 -0.27 0.22 0.03 -0.04 1.67 1.62 1cmzA8 ARG 190 HD2 -0.15 -0.04 -0.02 -0.04 3.22 2.96 1cmzA8 ARG 190 HD3 -0.11 -0.02 -0.01 -0.04 3.22 3.04 1cmzA8 ASP 191 H -0.04 0.52 0.12 -0.55 8.40 8.45 1cmzA8 ASP 191 HA 0.00 0.11 0.65 -0.75 4.63 4.64 1cmzA8 ASP 191 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 1cmzA8 ASP 191 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.71 1cmzA8 SER 192 H 0.07 0.68 0.08 -0.55 8.46 8.74 1cmzA8 SER 192 HA 0.18 0.03 0.55 -0.75 4.49 4.51 1cmzA8 SER 192 HB2 0.02 -0.09 0.03 -0.04 3.95 3.87 1cmzA8 SER 192 HB3 0.05 -0.08 0.10 -0.04 3.93 3.97 1cmzA8 TYR 193 H 0.28 0.23 -0.38 -0.55 8.29 7.87 1cmzA8 TYR 193 HA 0.14 -0.05 0.38 -0.75 4.56 4.28 1cmzA8 TYR 193 HB2 -0.07 0.24 0.18 -0.04 3.06 3.37 1cmzA8 TYR 193 HB3 -0.01 -0.04 -0.05 -0.04 2.98 2.84 1cmzA8 TYR 193 HD2 0.01 -0.03 0.03 -0.04 7.15 7.11 1cmzA8 TYR 193 HE2 -0.40 -0.02 -0.04 -0.04 6.85 6.35 1cmzA8 PRO 194 HA 0.05 0.03 0.28 -0.51 4.44 4.30 1cmzA8 PRO 194 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 1cmzA8 PRO 194 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 1cmzA8 PRO 194 HG2 0.03 0.05 0.12 -0.04 2.03 2.19 1cmzA8 PRO 194 HG3 0.01 0.00 0.12 -0.04 2.03 2.13 1cmzA8 PRO 194 HD2 0.11 -0.12 -0.66 -0.04 3.68 2.98 1cmzA8 PRO 194 HD3 0.09 0.13 0.09 -0.04 3.65 3.93 1cmzA8 ARG 195 H 0.09 0.19 -0.43 -0.55 8.46 7.76 1cmzA8 ARG 195 HA -0.02 0.17 0.67 -0.75 4.34 4.41 1cmzA8 ARG 195 HB2 0.22 0.03 0.04 -0.04 1.90 2.15 1cmzA8 ARG 195 HB3 0.07 -0.04 -0.04 -0.04 1.80 1.75 1cmzA8 ARG 195 HG2 0.05 0.01 -0.08 -0.04 1.67 1.61 1cmzA8 ARG 195 HG3 0.06 -0.05 -0.15 -0.04 1.67 1.49 1cmzA8 ARG 195 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1cmzA8 ARG 195 HD3 0.13 0.06 0.01 -0.04 3.22 3.38 1cmzA8 PHE 196 H 0.11 0.62 0.07 -0.55 8.34 8.59 1cmzA8 PHE 196 HA -0.69 -0.09 0.42 -0.75 4.62 3.50 1cmzA8 PHE 196 HB2 -0.07 -0.04 0.12 -0.04 3.15 3.11 1cmzA8 PHE 196 HB3 -0.18 0.03 0.08 -0.04 3.06 2.96 1cmzA8 PHE 196 HD2 -0.37 0.00 -0.12 -0.04 7.28 6.76 1cmzA8 PHE 196 HE2 0.06 0.00 -0.15 -0.04 7.38 7.24 1cmzA8 PHE 196 HZ 0.50 -0.01 -0.10 -0.04 7.32 7.67 1cmzA8 LEU 197 H -0.09 0.46 -0.13 -0.55 8.37 8.07 1cmzA8 LEU 197 HA -0.67 -0.00 0.31 -0.75 4.35 3.23 1cmzA8 LEU 197 HB2 -0.10 0.13 -0.03 -0.04 1.64 1.60 1cmzA8 LEU 197 HB3 -0.14 -0.04 0.06 -0.04 1.64 1.48 1cmzA8 LEU 197 HG -0.20 -0.07 0.05 -0.04 1.64 1.38 1cmzA8 LEU 197 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 1cmzA8 LEU 197 HD23 -0.19 0.00 0.01 -0.04 0.89 0.68 1cmzA8 SER 198 H -0.25 0.35 -1.16 -0.55 8.46 6.87 1cmzA8 SER 198 HA -0.09 0.09 0.74 -0.75 4.49 4.48 1cmzA8 SER 198 HB2 -0.08 0.06 0.06 -0.04 3.95 3.95 1cmzA8 SER 198 HB3 -0.06 -0.10 0.15 -0.04 3.93 3.88 1cmzA8 SER 199 H -0.42 0.52 0.13 -0.55 8.46 8.15 1cmzA8 SER 199 HA -0.21 0.13 0.61 -0.75 4.49 4.27 1cmzA8 SER 199 HB2 -0.91 0.04 -0.07 -0.04 3.95 2.98 1cmzA8 SER 199 HB3 -0.78 -0.02 0.17 -0.04 3.93 3.26 1cmzA8 PRO 200 HA -0.06 0.13 0.31 -0.51 4.44 4.31 1cmzA8 PRO 200 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.21 1cmzA8 PRO 200 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 1cmzA8 PRO 200 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1cmzA8 PRO 200 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 1cmzA8 PRO 200 HD2 -0.07 0.05 0.25 -0.04 3.68 3.87 1cmzA8 PRO 200 HD3 -0.06 0.29 0.27 -0.04 3.65 4.11 1cmzA8 THR 201 H -0.07 0.15 -0.19 -0.55 8.28 7.62 1cmzA8 THR 201 HA 0.03 0.07 0.31 -0.75 4.39 4.05 1cmzA8 THR 201 HB 0.04 0.02 -0.03 -0.04 4.32 4.32 1cmzA8 THR 201 HG23 0.17 0.01 0.06 -0.04 1.22 1.41 1cmzA8 TYR 202 H -0.13 0.28 -0.61 -0.55 8.29 7.28 1cmzA8 TYR 202 HA -0.05 0.10 0.75 -0.75 4.56 4.61 1cmzA8 TYR 202 HB2 -0.82 -0.08 -0.04 -0.04 3.06 2.08 1cmzA8 TYR 202 HB3 -0.76 0.24 0.08 -0.04 2.98 2.50 1cmzA8 TYR 202 HD2 -0.01 0.02 -0.19 -0.04 7.15 6.93 1cmzA8 TYR 202 HE2 0.03 0.05 -0.03 -0.04 6.85 6.86 1cmzA8 ARG 203 H -0.07 0.42 0.02 -0.55 8.46 8.28 1cmzA8 ARG 203 HA -0.24 0.07 0.61 -0.75 4.34 4.03 1cmzA8 ARG 203 HB2 0.00 0.07 -0.03 -0.04 1.90 1.90 1cmzA8 ARG 203 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.67 1cmzA8 ARG 203 HG2 -0.05 -0.01 0.05 -0.04 1.67 1.62 1cmzA8 ARG 203 HG3 -0.07 -0.05 0.14 -0.04 1.67 1.65 1cmzA8 ARG 203 HD2 -0.01 0.04 0.00 -0.04 3.22 3.20 1cmzA8 ARG 203 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1cmzA8 ALA 204 H -0.11 0.10 -0.77 -0.55 8.40 7.06 1cmzA8 ALA 204 HA -0.06 0.08 0.56 -0.75 4.34 4.16 1cmzA8 ALA 204 HB3 -0.03 -0.03 -0.04 -0.04 1.41 1.28 1cmzA8 LEU 205 H -0.15 0.17 -0.25 -0.55 8.37 7.59 1cmzA8 LEU 205 HA -0.08 0.17 0.72 -0.75 4.35 4.41 1cmzA8 LEU 205 HB2 -0.15 0.01 -0.03 -0.04 1.64 1.43 1cmzA8 LEU 205 HB3 -0.09 -0.01 0.10 -0.04 1.64 1.61 1cmzA8 LEU 205 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 1cmzA8 LEU 205 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1cmzA8 LEU 205 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 1cmzA8 LEU 206 H -0.20 0.03 -0.56 -0.55 8.37 7.09 1cmzA8 LEU 206 HA -0.18 0.13 0.56 -0.75 4.35 4.11 1cmzA8 LEU 206 HB2 -0.49 0.18 0.03 -0.04 1.64 1.32 1cmzA8 LEU 206 HB3 -0.21 0.04 0.04 -0.04 1.64 1.47 1cmzA8 LEU 206 HG -0.23 -0.08 -0.03 -0.04 1.64 1.27 1cmzA8 LEU 206 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.65 1cmzA8 LEU 206 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.77