============================================================================= 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 10.926 3.109 -0.875 -99.200 -91.000 TRP6 9 1.020 10.660 0.975 -1.929 -99.200 -91.000 PHE 13 1.000 3.483 3.774 4.952 -99.200 -91.000 HIS 18 0.900 2.759 9.746 -2.399 -99.200 -91.000 PHE 26 1.000 3.990 -1.811 3.017 -99.200 -91.000 PHE 29 1.000 5.632 -8.652 5.795 -99.200 -91.000 TYR 34 0.840 -3.244 -14.768 6.818 -99.200 -91.000 PHE 41 1.000 -11.608 -0.775 1.682 -99.200 -91.000 TRP 42 1.040 -3.776 3.122 0.081 -99.200 -91.000 TRP6 42 1.020 -2.058 2.943 -1.584 -99.200 -91.000 HIS 55 0.900 -22.624 8.301 -17.814 -99.200 -91.000 TYR 65 0.840 -22.305 -1.437 0.055 -99.200 -91.000 TYR 68 0.840 -13.000 -5.721 0.204 -99.200 -91.000 HIS 97 0.900 -14.799 13.579 -3.250 -99.200 -91.000 PHE 99 1.000 -15.550 3.877 -1.371 -99.200 -91.000 TYR 107 0.840 -1.024 5.551 4.395 -99.200 -91.000 HIS 111 0.900 2.655 4.942 9.910 -99.200 -91.000 TYR 115 0.840 6.618 2.472 8.676 -99.200 -91.000 PHE 118 1.000 8.205 -2.941 4.880 -99.200 -91.000 TYR 124 0.840 14.141 -1.926 4.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmzA16 PRO 79 HA -0.12 -0.03 0.14 -0.51 4.44 3.92 1cmzA16 PRO 79 HB2 -0.04 0.04 0.06 -0.04 2.28 2.30 1cmzA16 PRO 79 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 1cmzA16 PRO 79 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 1cmzA16 PRO 79 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 1cmzA16 PRO 79 HD2 -0.01 -0.00 0.03 -0.04 3.68 3.67 1cmzA16 PRO 79 HD3 0.03 -0.01 0.05 -0.04 3.65 3.67 1cmzA16 SER 80 H -0.10 0.13 0.15 -0.55 8.46 8.09 1cmzA16 SER 80 HA -0.10 0.30 0.69 -0.75 4.49 4.63 1cmzA16 SER 80 HB2 -0.06 0.11 0.15 -0.04 3.95 4.10 1cmzA16 SER 80 HB3 -0.06 0.02 0.17 -0.04 3.93 4.02 1cmzA16 PRO 81 HA -0.19 0.09 0.35 -0.51 4.44 4.19 1cmzA16 PRO 81 HB2 -0.08 0.03 0.05 -0.04 2.28 2.23 1cmzA16 PRO 81 HB3 -0.10 0.09 0.16 -0.04 2.02 2.13 1cmzA16 PRO 81 HG2 -0.07 0.03 0.09 -0.04 2.03 2.05 1cmzA16 PRO 81 HG3 -0.08 0.15 0.13 -0.04 2.03 2.18 1cmzA16 PRO 81 HD2 -0.08 0.07 0.24 -0.04 3.68 3.87 1cmzA16 PRO 81 HD3 -0.10 0.28 0.27 -0.04 3.65 4.06 1cmzA16 GLU 82 H -0.14 -0.00 -1.23 -0.55 8.60 6.68 1cmzA16 GLU 82 HA -0.09 0.14 0.57 -0.75 4.29 4.16 1cmzA16 GLU 82 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.98 1cmzA16 GLU 82 HB3 -0.05 0.04 0.02 -0.04 1.99 1.96 1cmzA16 GLU 82 HG2 -0.05 0.05 -0.05 -0.04 2.34 2.25 1cmzA16 GLU 82 HG3 -0.06 -0.06 -0.07 -0.04 2.34 2.10 1cmzA16 GLU 83 H -0.30 0.59 0.07 -0.55 8.60 8.41 1cmzA16 GLU 83 HA -0.53 0.13 0.55 -0.75 4.29 3.68 1cmzA16 GLU 83 HB2 -0.58 0.09 0.08 -0.04 2.09 1.63 1cmzA16 GLU 83 HB3 -1.55 0.02 -0.03 -0.04 1.99 0.39 1cmzA16 GLU 83 HG2 0.06 0.04 -0.00 -0.04 2.34 2.39 1cmzA16 GLU 83 HG3 -0.12 -0.08 -0.00 -0.04 2.34 2.09 1cmzA16 VAL 84 H -0.49 0.19 -0.20 -0.55 8.24 7.20 1cmzA16 VAL 84 HA -0.29 0.12 0.45 -0.75 4.13 3.66 1cmzA16 VAL 84 HB -0.28 -0.02 0.01 -0.04 2.12 1.79 1cmzA16 VAL 84 HG13 -0.67 0.02 -0.11 -0.04 0.97 0.17 1cmzA16 VAL 84 HG23 -0.39 0.06 -0.21 -0.04 0.95 0.37 1cmzA16 GLN 85 H -0.16 0.43 -0.06 -0.55 8.47 8.13 1cmzA16 GLN 85 HA 0.04 0.06 0.38 -0.75 4.36 4.10 1cmzA16 GLN 85 HB2 -0.06 0.03 0.21 -0.04 2.15 2.29 1cmzA16 GLN 85 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.00 1cmzA16 GLN 85 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1cmzA16 GLN 85 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1cmzA16 GLN 85 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1cmzA16 GLN 85 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1cmzA16 SER 86 H -0.11 0.16 -0.67 -0.55 8.46 7.30 1cmzA16 SER 86 HA 0.07 0.07 0.57 -0.75 4.49 4.45 1cmzA16 SER 86 HB2 0.00 0.10 0.12 -0.04 3.95 4.12 1cmzA16 SER 86 HB3 0.07 0.05 0.03 -0.04 3.93 4.04 1cmzA16 TRP 87 H 0.05 0.37 -0.31 -0.55 7.97 7.53 1cmzA16 TRP 87 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 1cmzA16 TRP 87 HB2 0.17 0.07 0.07 -0.04 3.23 3.51 1cmzA16 TRP 87 HB3 -0.01 -0.08 0.07 -0.04 3.23 3.18 1cmzA16 TRP 87 HD1 0.01 -0.17 -0.29 -0.04 7.22 6.74 1cmzA16 TRP 87 HE1 0.02 -0.07 -0.04 -0.04 10.20 10.08 1cmzA16 TRP 87 HE3 0.22 0.01 -0.06 -0.04 7.59 7.71 1cmzA16 TRP 87 HZ2 0.04 -0.12 -0.07 -0.04 7.44 7.25 1cmzA16 TRP 87 HZ3 0.15 -0.01 -0.05 -0.04 7.13 7.17 1cmzA16 TRP 87 HH2 0.06 -0.02 -0.32 -0.04 7.19 6.87 1cmzA16 ALA 88 H 0.21 0.20 -0.74 -0.55 8.40 7.51 1cmzA16 ALA 88 HA 0.06 0.14 0.65 -0.75 4.34 4.44 1cmzA16 ALA 88 HB3 0.07 0.03 0.01 -0.04 1.41 1.47 1cmzA16 GLN 89 H 0.13 0.26 -0.23 -0.55 8.47 8.09 1cmzA16 GLN 89 HA 0.09 0.15 0.75 -0.75 4.36 4.60 1cmzA16 GLN 89 HB2 0.06 -0.06 0.07 -0.04 2.15 2.18 1cmzA16 GLN 89 HB3 0.06 0.01 0.06 -0.04 2.02 2.11 1cmzA16 GLN 89 HG2 0.09 0.07 0.22 -0.04 2.40 2.74 1cmzA16 GLN 89 HG3 0.09 -0.00 0.03 -0.04 2.39 2.46 1cmzA16 GLN 89 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.90 1cmzA16 GLN 89 HE22 0.04 0.09 0.03 -0.04 7.69 7.81 1cmzA16 SER 90 H 0.12 0.30 -0.10 -0.55 8.46 8.23 1cmzA16 SER 90 HA 0.07 0.16 0.65 -0.75 4.49 4.61 1cmzA16 SER 90 HB2 0.06 0.04 -0.06 -0.04 3.95 3.95 1cmzA16 SER 90 HB3 0.02 -0.22 0.04 -0.04 3.93 3.73 1cmzA16 PHE 91 H 0.07 0.15 0.13 -0.55 8.34 8.14 1cmzA16 PHE 91 HA -0.14 0.26 0.65 -0.75 4.62 4.64 1cmzA16 PHE 91 HB2 -0.36 0.06 0.09 -0.04 3.15 2.89 1cmzA16 PHE 91 HB3 -0.14 -0.02 0.02 -0.04 3.06 2.87 1cmzA16 PHE 91 HD2 -0.54 -0.03 -0.06 -0.04 7.28 6.61 1cmzA16 PHE 91 HE2 -0.38 0.01 -0.06 -0.04 7.38 6.91 1cmzA16 PHE 91 HZ -0.29 -0.02 -0.12 -0.04 7.32 6.85 1cmzA16 ASP 92 H 0.02 0.10 0.03 -0.55 8.40 8.00 1cmzA16 ASP 92 HA -0.06 0.07 0.37 -0.75 4.63 4.26 1cmzA16 ASP 92 HB2 -0.17 -0.04 0.11 -0.04 2.71 2.57 1cmzA16 ASP 92 HB3 -0.64 0.08 -0.01 -0.04 2.70 2.09 1cmzA16 LYS 93 H -0.04 0.12 -0.24 -0.55 8.42 7.70 1cmzA16 LYS 93 HA 0.06 0.06 0.20 -0.75 4.32 3.88 1cmzA16 LYS 93 HB2 0.22 0.13 -0.18 -0.04 1.87 2.00 1cmzA16 LYS 93 HB3 0.38 0.01 -0.07 -0.04 1.79 2.06 1cmzA16 LYS 93 HG2 0.09 0.00 -0.03 -0.04 1.46 1.48 1cmzA16 LYS 93 HG3 0.05 -0.11 -0.03 -0.04 1.46 1.33 1cmzA16 LYS 93 HD2 0.17 0.19 -0.12 -0.04 1.69 1.90 1cmzA16 LYS 93 HD3 0.16 -0.01 -0.06 -0.04 1.68 1.73 1cmzA16 LYS 93 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 1cmzA16 LYS 93 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1cmzA16 LEU 94 H -0.28 0.22 -0.83 -0.55 8.37 6.93 1cmzA16 LEU 94 HA -1.57 0.02 0.49 -0.75 4.35 2.53 1cmzA16 LEU 94 HB2 -0.71 0.10 0.14 -0.04 1.64 1.14 1cmzA16 LEU 94 HB3 -0.84 0.11 0.16 -0.04 1.64 1.02 1cmzA16 LEU 94 HG -1.10 -0.08 0.04 -0.04 1.64 0.47 1cmzA16 LEU 94 HD13 -1.02 0.01 -0.02 -0.04 0.93 -0.14 1cmzA16 LEU 94 HD23 -1.55 -0.02 -0.26 -0.04 0.89 -0.98 1cmzA16 MET 95 H -0.13 0.42 0.09 -0.55 8.47 8.30 1cmzA16 MET 95 HA -0.17 0.10 0.78 -0.75 4.52 4.48 1cmzA16 MET 95 HB2 0.13 0.02 0.10 -0.04 2.15 2.35 1cmzA16 MET 95 HB3 0.15 -0.02 0.01 -0.04 2.03 2.13 1cmzA16 MET 95 HG2 -0.31 -0.01 -0.16 -0.04 2.63 2.12 1cmzA16 MET 95 HG3 -0.45 -0.01 -0.03 -0.04 2.56 2.03 1cmzA16 MET 95 HE3 -1.09 -0.01 -0.04 -0.04 2.10 0.92 1cmzA16 HIS 96 H 0.18 1.05 0.14 -0.55 8.41 9.23 1cmzA16 HIS 96 HA 0.05 0.08 0.47 -0.75 4.63 4.48 1cmzA16 HIS 96 HB2 0.01 0.01 -0.22 -0.04 3.26 3.01 1cmzA16 HIS 96 HB3 0.03 -0.03 0.12 -0.04 3.20 3.28 1cmzA16 HIS 96 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1cmzA16 HIS 96 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1cmzA16 SER 97 H 0.00 0.31 -1.12 -0.55 8.46 7.10 1cmzA16 SER 97 HA 0.08 0.17 0.68 -0.75 4.49 4.67 1cmzA16 SER 97 HB2 0.19 -0.13 0.05 -0.04 3.95 4.03 1cmzA16 SER 97 HB3 0.15 0.11 -0.18 -0.04 3.93 3.97 1cmzA16 PRO 98 HA 0.06 0.13 0.42 -0.51 4.44 4.54 1cmzA16 PRO 98 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 1cmzA16 PRO 98 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 1cmzA16 PRO 98 HG2 0.08 0.01 0.11 -0.04 2.03 2.19 1cmzA16 PRO 98 HG3 0.06 0.09 0.08 -0.04 2.03 2.21 1cmzA16 PRO 98 HD2 0.10 0.10 0.23 -0.04 3.68 4.08 1cmzA16 PRO 98 HD3 0.06 0.21 0.15 -0.04 3.65 4.04 1cmzA16 ALA 99 H 0.15 0.16 -0.05 -0.55 8.40 8.12 1cmzA16 ALA 99 HA 0.15 0.09 0.42 -0.75 4.34 4.26 1cmzA16 ALA 99 HB3 0.29 0.02 0.07 -0.04 1.41 1.76 1cmzA16 GLY 100 H 0.03 0.08 -0.48 -0.55 8.43 7.51 1cmzA16 GLY 100 HA2 -0.74 -0.01 0.48 -0.51 4.01 3.22 1cmzA16 GLY 100 HA3 -0.79 0.42 0.42 -0.51 4.01 3.54 1cmzA16 ARG 101 H -0.09 0.44 0.02 -0.55 8.46 8.28 1cmzA16 ARG 101 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 1cmzA16 ARG 101 HB2 0.08 0.14 0.13 -0.04 1.90 2.20 1cmzA16 ARG 101 HB3 0.14 -0.07 0.05 -0.04 1.80 1.88 1cmzA16 ARG 101 HG2 0.32 -0.09 0.09 -0.04 1.67 1.96 1cmzA16 ARG 101 HG3 0.07 0.09 0.20 -0.04 1.67 1.99 1cmzA16 ARG 101 HD2 0.22 -0.00 0.04 -0.04 3.22 3.44 1cmzA16 ARG 101 HD3 0.09 0.05 -0.02 -0.04 3.22 3.30 1cmzA16 SER 102 H 0.07 0.16 -1.25 -0.55 8.46 6.90 1cmzA16 SER 102 HA 0.12 0.05 0.56 -0.75 4.49 4.45 1cmzA16 SER 102 HB2 0.11 0.03 0.08 -0.04 3.95 4.13 1cmzA16 SER 102 HB3 0.16 0.14 0.21 -0.04 3.93 4.39 1cmzA16 VAL 103 H 0.20 0.49 0.21 -0.55 8.24 8.59 1cmzA16 VAL 103 HA 0.24 -0.01 0.42 -0.75 4.13 4.03 1cmzA16 VAL 103 HB 0.38 0.06 0.16 -0.04 2.12 2.69 1cmzA16 VAL 103 HG13 0.44 -0.01 -0.09 -0.04 0.97 1.28 1cmzA16 VAL 103 HG23 0.39 0.05 0.10 -0.04 0.95 1.45 1cmzA16 PHE 104 H 0.27 0.57 -0.22 -0.55 8.34 8.41 1cmzA16 PHE 104 HA 0.18 0.00 0.39 -0.75 4.62 4.44 1cmzA16 PHE 104 HB2 -0.11 0.14 -0.03 -0.04 3.15 3.10 1cmzA16 PHE 104 HB3 -0.03 0.01 -0.12 -0.04 3.06 2.88 1cmzA16 PHE 104 HD2 -0.20 -0.02 -0.09 -0.04 7.28 6.93 1cmzA16 PHE 104 HE2 -1.28 -0.01 -0.08 -0.04 7.38 5.97 1cmzA16 PHE 104 HZ -0.28 0.04 -0.11 -0.04 7.32 6.93 1cmzA16 ARG 105 H 0.21 0.31 -0.48 -0.55 8.46 7.95 1cmzA16 ARG 105 HA 0.12 -0.07 0.38 -0.75 4.34 4.01 1cmzA16 ARG 105 HB2 0.14 0.15 0.22 -0.04 1.90 2.36 1cmzA16 ARG 105 HB3 0.12 0.15 0.21 -0.04 1.80 2.24 1cmzA16 ARG 105 HG2 0.08 -0.01 -0.13 -0.04 1.67 1.57 1cmzA16 ARG 105 HG3 0.09 -0.11 0.09 -0.04 1.67 1.71 1cmzA16 ARG 105 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.19 1cmzA16 ARG 105 HD3 0.10 0.01 0.01 -0.04 3.22 3.30 1cmzA16 ALA 106 H 0.16 0.43 -0.38 -0.55 8.40 8.06 1cmzA16 ALA 106 HA 0.07 0.07 0.57 -0.75 4.34 4.30 1cmzA16 ALA 106 HB3 0.13 0.02 0.09 -0.04 1.41 1.60 1cmzA16 PHE 107 H 0.26 0.44 0.11 -0.55 8.34 8.60 1cmzA16 PHE 107 HA 0.01 -0.01 0.36 -0.75 4.62 4.23 1cmzA16 PHE 107 HB2 0.04 -0.06 0.13 -0.04 3.15 3.22 1cmzA16 PHE 107 HB3 0.05 0.08 0.15 -0.04 3.06 3.30 1cmzA16 PHE 107 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.12 1cmzA16 PHE 107 HE2 -0.07 0.02 -0.02 -0.04 7.38 7.27 1cmzA16 PHE 107 HZ -0.06 0.04 -0.05 -0.04 7.32 7.21 1cmzA16 LEU 108 H 0.05 0.38 -0.31 -0.55 8.37 7.94 1cmzA16 LEU 108 HA -0.44 -0.01 0.27 -0.75 4.35 3.42 1cmzA16 LEU 108 HB2 -0.03 0.10 -0.03 -0.04 1.64 1.64 1cmzA16 LEU 108 HB3 -0.10 0.03 -0.38 -0.04 1.64 1.15 1cmzA16 LEU 108 HG -0.09 0.03 0.10 -0.04 1.64 1.64 1cmzA16 LEU 108 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 1cmzA16 LEU 108 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 1cmzA16 ARG 109 H -0.04 0.37 -0.38 -0.55 8.46 7.86 1cmzA16 ARG 109 HA -0.02 -0.16 0.28 -0.75 4.34 3.69 1cmzA16 ARG 109 HB2 0.02 0.21 0.25 -0.04 1.90 2.34 1cmzA16 ARG 109 HB3 0.00 0.11 0.14 -0.04 1.80 2.01 1cmzA16 ARG 109 HG2 0.02 0.00 -0.09 -0.04 1.67 1.56 1cmzA16 ARG 109 HG3 0.03 -0.09 0.08 -0.04 1.67 1.65 1cmzA16 ARG 109 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1cmzA16 ARG 109 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 1cmzA16 THR 110 H -0.15 0.44 -0.47 -0.55 8.28 7.56 1cmzA16 THR 110 HA -0.04 -0.00 0.42 -0.75 4.39 4.02 1cmzA16 THR 110 HB -0.09 -0.06 0.08 -0.04 4.32 4.22 1cmzA16 THR 110 HG23 -0.06 0.03 0.07 -0.04 1.22 1.22 1cmzA16 GLU 111 H -0.43 0.29 0.04 -0.55 8.60 7.95 1cmzA16 GLU 111 HA -0.37 0.06 0.42 -0.75 4.29 3.64 1cmzA16 GLU 111 HB2 -0.52 -0.02 0.13 -0.04 2.09 1.64 1cmzA16 GLU 111 HB3 -0.55 -0.01 0.18 -0.04 1.99 1.57 1cmzA16 GLU 111 HG2 -0.25 0.00 0.04 -0.04 2.34 2.09 1cmzA16 GLU 111 HG3 -0.53 0.02 0.10 -0.04 2.34 1.89 1cmzA16 TYR 112 H -0.08 0.58 -1.39 -0.55 8.29 6.86 1cmzA16 TYR 112 HA -0.03 0.02 0.33 -0.75 4.56 4.12 1cmzA16 TYR 112 HB2 -0.01 -0.11 0.24 -0.04 3.06 3.13 1cmzA16 TYR 112 HB3 -0.02 0.05 0.10 -0.04 2.98 3.07 1cmzA16 TYR 112 HD2 -0.03 -0.00 -0.05 -0.04 7.15 7.03 1cmzA16 TYR 112 HE2 -0.03 -0.06 -0.02 -0.04 6.85 6.70 1cmzA16 SER 113 H -0.27 0.43 -0.90 -0.55 8.46 7.17 1cmzA16 SER 113 HA -0.06 0.13 0.70 -0.75 4.49 4.50 1cmzA16 SER 113 HB2 -0.12 -0.11 0.15 -0.04 3.95 3.83 1cmzA16 SER 113 HB3 -0.29 0.14 0.03 -0.04 3.93 3.77 1cmzA16 GLU 114 H 0.02 0.25 -0.65 -0.55 8.60 7.67 1cmzA16 GLU 114 HA 0.03 0.16 0.61 -0.75 4.29 4.34 1cmzA16 GLU 114 HB2 0.02 0.07 -0.12 -0.04 2.09 2.02 1cmzA16 GLU 114 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 1cmzA16 GLU 114 HG2 0.09 -0.17 -0.05 -0.04 2.34 2.16 1cmzA16 GLU 114 HG3 0.07 0.09 0.05 -0.04 2.34 2.51 1cmzA16 GLU 115 H 0.09 0.23 -0.04 -0.55 8.60 8.33 1cmzA16 GLU 115 HA 0.16 0.03 0.29 -0.75 4.29 4.02 1cmzA16 GLU 115 HB2 0.11 0.06 0.02 -0.04 2.09 2.24 1cmzA16 GLU 115 HB3 0.18 0.04 -0.10 -0.04 1.99 2.07 1cmzA16 GLU 115 HG2 0.20 0.01 0.03 -0.04 2.34 2.54 1cmzA16 GLU 115 HG3 0.12 -0.04 0.05 -0.04 2.34 2.43 1cmzA16 ASN 116 H 0.05 0.09 -0.88 -0.55 8.53 7.25 1cmzA16 ASN 116 HA -0.01 0.04 0.35 -0.75 4.76 4.39 1cmzA16 ASN 116 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.81 1cmzA16 ASN 116 HB3 0.02 0.14 -0.05 -0.04 2.79 2.86 1cmzA16 ASN 116 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.95 1cmzA16 ASN 116 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.65 1cmzA16 MET 117 H 0.11 0.38 -0.14 -0.55 8.47 8.27 1cmzA16 MET 117 HA 0.25 0.02 0.40 -0.75 4.52 4.44 1cmzA16 MET 117 HB2 0.15 0.04 0.10 -0.04 2.15 2.39 1cmzA16 MET 117 HB3 0.15 0.06 0.17 -0.04 2.03 2.37 1cmzA16 MET 117 HG2 0.26 -0.03 -0.24 -0.04 2.63 2.58 1cmzA16 MET 117 HG3 0.33 -0.06 -0.02 -0.04 2.56 2.77 1cmzA16 MET 117 HE3 0.22 0.04 0.03 -0.04 2.10 2.34 1cmzA16 LEU 118 H 0.17 0.39 -0.11 -0.55 8.37 8.28 1cmzA16 LEU 118 HA 0.14 -0.00 0.31 -0.75 4.35 4.05 1cmzA16 LEU 118 HB2 0.20 0.11 0.04 -0.04 1.64 1.95 1cmzA16 LEU 118 HB3 0.12 -0.00 -0.03 -0.04 1.64 1.69 1cmzA16 LEU 118 HG 0.13 0.02 -0.05 -0.04 1.64 1.71 1cmzA16 LEU 118 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1cmzA16 LEU 118 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 1cmzA16 PHE 119 H 0.24 0.44 -0.43 -0.55 8.34 8.04 1cmzA16 PHE 119 HA -0.03 -0.02 0.32 -0.75 4.62 4.13 1cmzA16 PHE 119 HB2 -0.26 0.10 0.11 -0.04 3.15 3.06 1cmzA16 PHE 119 HB3 -0.02 0.16 0.06 -0.04 3.06 3.22 1cmzA16 PHE 119 HD2 -0.52 0.04 -0.16 -0.04 7.28 6.61 1cmzA16 PHE 119 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 1cmzA16 PHE 119 HZ 0.13 -0.04 -0.05 -0.04 7.32 7.32 1cmzA16 TRP 120 H 0.42 0.47 -0.31 -0.55 7.97 8.01 1cmzA16 TRP 120 HA 0.09 -0.01 0.54 -0.75 4.62 4.49 1cmzA16 TRP 120 HB2 0.15 -0.04 0.10 -0.04 3.23 3.40 1cmzA16 TRP 120 HB3 0.11 0.13 0.22 -0.04 3.23 3.66 1cmzA16 TRP 120 HD1 0.08 0.08 0.11 -0.04 7.22 7.45 1cmzA16 TRP 120 HE1 -0.26 -0.01 -0.01 -0.04 10.20 9.88 1cmzA16 TRP 120 HE3 0.06 0.02 -0.10 -0.04 7.59 7.53 1cmzA16 TRP 120 HZ2 -0.16 -0.02 -0.05 -0.04 7.44 7.17 1cmzA16 TRP 120 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 1cmzA16 TRP 120 HH2 -0.08 0.11 0.00 -0.04 7.19 7.19 1cmzA16 LEU 121 H 0.33 0.72 0.07 -0.55 8.37 8.95 1cmzA16 LEU 121 HA -0.62 0.03 0.45 -0.75 4.35 3.46 1cmzA16 LEU 121 HB2 0.32 0.00 0.02 -0.04 1.64 1.94 1cmzA16 LEU 121 HB3 0.08 0.00 0.02 -0.04 1.64 1.70 1cmzA16 LEU 121 HG -0.15 -0.03 0.06 -0.04 1.64 1.49 1cmzA16 LEU 121 HD13 0.15 0.00 -0.02 -0.04 0.93 1.01 1cmzA16 LEU 121 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1cmzA16 ALA 122 H -0.09 1.13 -0.14 -0.55 8.40 8.75 1cmzA16 ALA 122 HA -0.15 -0.01 0.37 -0.75 4.34 3.80 1cmzA16 ALA 122 HB3 -0.21 0.01 -0.00 -0.04 1.41 1.17 1cmzA16 CYS 123 H -0.36 0.45 -0.25 -0.55 8.50 7.79 1cmzA16 CYS 123 HA -0.35 -0.04 0.35 -0.75 4.58 3.78 1cmzA16 CYS 123 HB2 -0.34 0.05 0.13 -0.04 2.97 2.77 1cmzA16 CYS 123 HB3 -0.34 0.18 0.11 -0.04 2.97 2.88 1cmzA16 GLU 124 H -0.52 0.42 -0.33 -0.55 8.60 7.62 1cmzA16 GLU 124 HA -0.36 -0.02 0.33 -0.75 4.29 3.49 1cmzA16 GLU 124 HB2 -0.98 0.02 0.11 -0.04 2.09 1.20 1cmzA16 GLU 124 HB3 -0.48 0.20 0.12 -0.04 1.99 1.78 1cmzA16 GLU 124 HG2 -0.26 -0.02 -0.14 -0.04 2.34 1.88 1cmzA16 GLU 124 HG3 -0.34 -0.04 0.06 -0.04 2.34 1.97 1cmzA16 GLU 125 H -0.24 0.44 -0.48 -0.55 8.60 7.77 1cmzA16 GLU 125 HA -0.13 0.03 0.50 -0.75 4.29 3.94 1cmzA16 GLU 125 HB2 -0.14 0.17 0.16 -0.04 2.09 2.24 1cmzA16 GLU 125 HB3 -0.10 -0.08 -0.01 -0.04 1.99 1.76 1cmzA16 GLU 125 HG2 -0.15 0.24 0.05 -0.04 2.34 2.44 1cmzA16 GLU 125 HG3 -0.09 -0.06 -0.01 -0.04 2.34 2.14 1cmzA16 LEU 126 H -0.17 0.48 -0.04 -0.55 8.37 8.09 1cmzA16 LEU 126 HA -0.09 -0.03 0.25 -0.75 4.35 3.72 1cmzA16 LEU 126 HB2 -0.16 0.01 0.09 -0.04 1.64 1.53 1cmzA16 LEU 126 HB3 -0.11 0.10 0.01 -0.04 1.64 1.60 1cmzA16 LEU 126 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1cmzA16 LEU 126 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 1cmzA16 LEU 126 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1cmzA16 LYS 127 H -0.12 0.27 -1.05 -0.55 8.42 6.96 1cmzA16 LYS 127 HA -0.06 0.06 0.66 -0.75 4.32 4.22 1cmzA16 LYS 127 HB2 -0.11 0.21 0.09 -0.04 1.87 2.01 1cmzA16 LYS 127 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.70 1cmzA16 LYS 127 HG2 -0.04 0.12 0.07 -0.04 1.46 1.58 1cmzA16 LYS 127 HG3 -0.09 -0.03 -0.13 -0.04 1.46 1.18 1cmzA16 LYS 127 HD2 -0.07 -0.08 -0.05 -0.04 1.69 1.44 1cmzA16 LYS 127 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.46 1cmzA16 LYS 127 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1cmzA16 LYS 127 HE3 -0.10 0.04 0.01 -0.04 2.99 2.90 1cmzA16 ALA 128 H -0.09 0.60 0.02 -0.55 8.40 8.38 1cmzA16 ALA 128 HA -0.05 0.07 0.58 -0.75 4.34 4.19 1cmzA16 ALA 128 HB3 -0.06 -0.00 0.17 -0.04 1.41 1.47 1cmzA16 GLU 129 H -0.06 0.21 -1.19 -0.55 8.60 7.02 1cmzA16 GLU 129 HA -0.04 0.13 0.58 -0.75 4.29 4.20 1cmzA16 GLU 129 HB2 -0.04 -0.19 0.11 -0.04 2.09 1.93 1cmzA16 GLU 129 HB3 -0.04 0.10 -0.17 -0.04 1.99 1.84 1cmzA16 GLU 129 HG2 -0.06 0.22 -0.25 -0.04 2.34 2.20 1cmzA16 GLU 129 HG3 -0.05 0.09 -0.04 -0.04 2.34 2.29 1cmzA16 ALA 130 H -0.04 0.26 -0.10 -0.55 8.40 7.98 1cmzA16 ALA 130 HA -0.05 0.08 0.44 -0.75 4.34 4.05 1cmzA16 ALA 130 HB3 -0.03 0.02 0.21 -0.04 1.41 1.56 1cmzA16 ASN 131 H -0.05 0.78 -0.81 -0.55 8.53 7.90 1cmzA16 ASN 131 HA -0.07 0.15 0.47 -0.75 4.76 4.56 1cmzA16 ASN 131 HB2 -0.06 -0.22 0.19 -0.04 2.88 2.76 1cmzA16 ASN 131 HB3 -0.08 -0.01 0.16 -0.04 2.79 2.82 1cmzA16 ASN 131 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.01 1cmzA16 ASN 131 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.65 1cmzA16 GLN 132 H -0.11 -0.13 0.13 -0.55 8.47 7.81 1cmzA16 GLN 132 HA -0.08 0.21 0.49 -0.75 4.36 4.23 1cmzA16 GLN 132 HB2 -0.17 0.23 -0.25 -0.04 2.15 1.91 1cmzA16 GLN 132 HB3 -0.49 -0.13 0.04 -0.04 2.02 1.40 1cmzA16 GLN 132 HG2 -0.11 0.01 -0.02 -0.04 2.40 2.24 1cmzA16 GLN 132 HG3 -0.05 -0.04 -0.13 -0.04 2.39 2.13 1cmzA16 GLN 132 HE21 -0.03 -0.12 0.05 -0.04 6.97 6.83 1cmzA16 GLN 132 HE22 -0.04 0.10 0.01 -0.04 7.69 7.71 1cmzA16 HIS 133 H -0.38 0.16 0.20 -0.55 8.41 7.85 1cmzA16 HIS 133 HA -0.01 0.20 0.54 -0.75 4.63 4.60 1cmzA16 HIS 133 HB2 -0.01 -0.04 0.16 -0.04 3.26 3.33 1cmzA16 HIS 133 HB3 -0.01 0.08 0.09 -0.04 3.20 3.31 1cmzA16 HIS 133 HD2 -0.01 0.02 0.05 -0.04 6.97 6.99 1cmzA16 HIS 133 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 1cmzA16 VAL 134 H 0.03 0.02 0.03 -0.55 8.24 7.77 1cmzA16 VAL 134 HA 0.03 0.15 0.62 -0.75 4.13 4.17 1cmzA16 VAL 134 HB 0.01 0.06 0.10 -0.04 2.12 2.26 1cmzA16 VAL 134 HG13 -0.02 0.02 0.04 -0.04 0.97 0.97 1cmzA16 VAL 134 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1cmzA16 VAL 135 H -0.01 -0.05 -0.47 -0.55 8.24 7.15 1cmzA16 VAL 135 HA -0.02 0.09 0.30 -0.75 4.13 3.74 1cmzA16 VAL 135 HB -0.03 0.17 -0.07 -0.04 2.12 2.14 1cmzA16 VAL 135 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 1cmzA16 VAL 135 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.68 1cmzA16 ASP 136 H 0.02 0.18 -0.69 -0.55 8.40 7.36 1cmzA16 ASP 136 HA 0.01 0.14 0.58 -0.75 4.63 4.60 1cmzA16 ASP 136 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 1cmzA16 ASP 136 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1cmzA16 GLU 137 H 0.01 0.17 -0.09 -0.55 8.60 8.16 1cmzA16 GLU 137 HA 0.01 0.08 0.44 -0.75 4.29 4.06 1cmzA16 GLU 137 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 1cmzA16 GLU 137 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1cmzA16 GLU 137 HG2 0.02 0.12 0.23 -0.04 2.34 2.67 1cmzA16 GLU 137 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1cmzA16 LYS 138 H -0.01 0.45 -0.02 -0.55 8.42 8.30 1cmzA16 LYS 138 HA -0.02 0.03 0.41 -0.75 4.32 3.98 1cmzA16 LYS 138 HB2 -0.03 0.01 0.07 -0.04 1.87 1.87 1cmzA16 LYS 138 HB3 -0.04 0.07 0.02 -0.04 1.79 1.79 1cmzA16 LYS 138 HG2 -0.09 0.01 -0.17 -0.04 1.46 1.17 1cmzA16 LYS 138 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 1cmzA16 LYS 138 HD2 -0.07 0.02 -0.11 -0.04 1.69 1.49 1cmzA16 LYS 138 HD3 -0.08 0.01 -0.07 -0.04 1.68 1.49 1cmzA16 LYS 138 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1cmzA16 LYS 138 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1cmzA16 ALA 139 H 0.01 0.29 -0.44 -0.55 8.40 7.71 1cmzA16 ALA 139 HA 0.06 -0.05 0.32 -0.75 4.34 3.91 1cmzA16 ALA 139 HB3 0.08 0.08 0.13 -0.04 1.41 1.66 1cmzA16 ARG 140 H 0.03 0.38 -0.57 -0.55 8.46 7.75 1cmzA16 ARG 140 HA 0.12 0.01 0.42 -0.75 4.34 4.13 1cmzA16 ARG 140 HB2 0.03 0.23 0.19 -0.04 1.90 2.31 1cmzA16 ARG 140 HB3 0.05 -0.07 0.01 -0.04 1.80 1.76 1cmzA16 ARG 140 HG2 0.02 -0.05 0.02 -0.04 1.67 1.63 1cmzA16 ARG 140 HG3 0.02 0.28 0.12 -0.04 1.67 2.05 1cmzA16 ARG 140 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 1cmzA16 ARG 140 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1cmzA16 LEU 141 H 0.01 0.36 -0.04 -0.55 8.37 8.16 1cmzA16 LEU 141 HA -0.01 -0.02 0.35 -0.75 4.35 3.92 1cmzA16 LEU 141 HB2 -0.02 -0.02 0.14 -0.04 1.64 1.70 1cmzA16 LEU 141 HB3 -0.04 0.16 0.15 -0.04 1.64 1.86 1cmzA16 LEU 141 HG -0.05 -0.00 -0.26 -0.04 1.64 1.28 1cmzA16 LEU 141 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 1cmzA16 LEU 141 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1cmzA16 ILE 142 H -0.02 0.40 -0.41 -0.55 8.25 7.67 1cmzA16 ILE 142 HA 0.01 0.03 0.45 -0.75 4.18 3.92 1cmzA16 ILE 142 HB -0.15 0.16 0.13 -0.04 1.89 2.00 1cmzA16 ILE 142 HG12 -0.48 -0.03 -0.06 -0.04 1.49 0.88 1cmzA16 ILE 142 HG13 -0.21 -0.02 -0.07 -0.04 1.21 0.87 1cmzA16 ILE 142 HG23 -0.48 -0.02 -0.10 -0.04 0.93 0.29 1cmzA16 ILE 142 HD13 -0.60 0.00 -0.12 -0.04 0.88 0.12 1cmzA16 TYR 143 H 0.24 0.51 0.07 -0.55 8.29 8.56 1cmzA16 TYR 143 HA 0.21 -0.05 0.47 -0.75 4.56 4.43 1cmzA16 TYR 143 HB2 0.19 -0.01 0.11 -0.04 3.06 3.31 1cmzA16 TYR 143 HB3 0.09 0.05 0.10 -0.04 2.98 3.18 1cmzA16 TYR 143 HD2 0.09 0.00 -0.19 -0.04 7.15 7.02 1cmzA16 TYR 143 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 1cmzA16 GLU 144 H 0.13 0.92 -0.24 -0.55 8.60 8.87 1cmzA16 GLU 144 HA 0.08 0.03 0.55 -0.75 4.29 4.20 1cmzA16 GLU 144 HB2 0.02 0.04 -0.03 -0.04 2.09 2.09 1cmzA16 GLU 144 HB3 0.02 -0.05 -0.07 -0.04 1.99 1.84 1cmzA16 GLU 144 HG2 0.16 0.02 -0.05 -0.04 2.34 2.43 1cmzA16 GLU 144 HG3 0.06 -0.07 -0.13 -0.04 2.34 2.16 1cmzA16 ASP 145 H -0.09 0.51 -0.02 -0.55 8.40 8.26 1cmzA16 ASP 145 HA -0.22 0.04 0.49 -0.75 4.63 4.19 1cmzA16 ASP 145 HB2 -0.56 -0.07 0.12 -0.04 2.71 2.17 1cmzA16 ASP 145 HB3 -0.23 -0.05 0.14 -0.04 2.70 2.53 1cmzA16 TYR 146 H -0.06 0.13 -0.59 -0.55 8.29 7.22 1cmzA16 TYR 146 HA 0.01 0.23 0.82 -0.75 4.56 4.87 1cmzA16 TYR 146 HB2 0.17 0.00 0.19 -0.04 3.06 3.39 1cmzA16 TYR 146 HB3 0.10 -0.03 0.09 -0.04 2.98 3.09 1cmzA16 TYR 146 HD2 0.11 0.10 0.07 -0.04 7.15 7.38 1cmzA16 TYR 146 HE2 0.08 -0.04 -0.06 -0.04 6.85 6.79 1cmzA16 VAL 147 H 0.19 0.06 0.12 -0.55 8.24 8.06 1cmzA16 VAL 147 HA -0.04 -0.00 0.36 -0.75 4.13 3.69 1cmzA16 VAL 147 HB -1.06 0.07 0.08 -0.04 2.12 1.17 1cmzA16 VAL 147 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1cmzA16 VAL 147 HG23 0.17 -0.01 0.08 -0.04 0.95 1.15 1cmzA16 SER 148 H -0.36 0.12 -0.56 -0.55 8.46 7.11 1cmzA16 SER 148 HA -0.15 -0.07 0.35 -0.75 4.49 3.86 1cmzA16 SER 148 HB2 -0.08 0.19 0.05 -0.04 3.95 4.07 1cmzA16 SER 148 HB3 -0.02 -0.19 0.18 -0.04 3.93 3.86 1cmzA16 ILE 149 H 0.01 0.03 0.18 -0.55 8.25 7.92 1cmzA16 ILE 149 HA 0.01 0.04 0.36 -0.75 4.18 3.84 1cmzA16 ILE 149 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 1cmzA16 ILE 149 HG12 0.01 -0.06 0.10 -0.04 1.49 1.50 1cmzA16 ILE 149 HG13 0.00 0.06 -0.20 -0.04 1.21 1.03 1cmzA16 ILE 149 HG23 0.03 -0.01 0.10 -0.04 0.93 1.00 1cmzA16 ILE 149 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 1cmzA16 LEU 150 H -0.02 -0.14 -1.20 -0.55 8.37 6.46 1cmzA16 LEU 150 HA -0.00 -0.15 0.27 -0.75 4.35 3.71 1cmzA16 LEU 150 HB2 -0.02 0.32 -0.06 -0.04 1.64 1.84 1cmzA16 LEU 150 HB3 0.02 0.00 -0.09 -0.04 1.64 1.53 1cmzA16 LEU 150 HG -0.02 -0.13 0.03 -0.04 1.64 1.48 1cmzA16 LEU 150 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1cmzA16 LEU 150 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 1cmzA16 SER 151 H 0.01 -0.05 0.08 -0.55 8.46 7.96 1cmzA16 SER 151 HA 0.02 0.11 0.42 -0.75 4.49 4.29 1cmzA16 SER 151 HB2 0.01 -0.10 -0.03 -0.04 3.95 3.79 1cmzA16 SER 151 HB3 0.01 0.12 0.08 -0.04 3.93 4.10 1cmzA16 PRO 152 HA 0.01 0.06 0.35 -0.51 4.44 4.36 1cmzA16 PRO 152 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1cmzA16 PRO 152 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1cmzA16 PRO 152 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1cmzA16 PRO 152 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1cmzA16 PRO 152 HD2 0.01 -0.06 0.25 -0.04 3.68 3.83 1cmzA16 PRO 152 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 1cmzA16 LYS 153 H 0.03 -0.12 -1.19 -0.55 8.42 6.59 1cmzA16 LYS 153 HA 0.04 0.15 0.74 -0.75 4.32 4.50 1cmzA16 LYS 153 HB2 0.03 -0.06 0.04 -0.04 1.87 1.83 1cmzA16 LYS 153 HB3 0.07 -0.01 0.09 -0.04 1.79 1.90 1cmzA16 LYS 153 HG2 0.01 0.16 -0.40 -0.04 1.46 1.19 1cmzA16 LYS 153 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 1cmzA16 LYS 153 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 1cmzA16 LYS 153 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1cmzA16 LYS 153 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1cmzA16 LYS 153 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1cmzA16 GLU 154 H 0.04 0.29 0.02 -0.55 8.60 8.41 1cmzA16 GLU 154 HA 0.15 0.11 0.73 -0.75 4.29 4.53 1cmzA16 GLU 154 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 1cmzA16 GLU 154 HB3 0.06 0.05 -0.30 -0.04 1.99 1.76 1cmzA16 GLU 154 HG2 0.02 0.11 0.05 -0.04 2.34 2.48 1cmzA16 GLU 154 HG3 -0.00 -0.04 -0.27 -0.04 2.34 1.99 1cmzA16 VAL 155 H -0.13 0.11 0.07 -0.55 8.24 7.74 1cmzA16 VAL 155 HA -0.09 0.08 0.51 -0.75 4.13 3.88 1cmzA16 VAL 155 HB -0.26 -0.02 -0.02 -0.04 2.12 1.79 1cmzA16 VAL 155 HG13 -0.34 0.01 -0.11 -0.04 0.97 0.49 1cmzA16 VAL 155 HG23 -0.61 0.00 -0.15 -0.04 0.95 0.15 1cmzA16 SER 156 H -0.08 0.09 0.10 -0.55 8.46 8.03 1cmzA16 SER 156 HA -0.04 0.08 0.32 -0.75 4.49 4.09 1cmzA16 SER 156 HB2 -0.05 -0.05 0.20 -0.04 3.95 4.00 1cmzA16 SER 156 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.94 1cmzA16 LEU 157 H -0.06 0.39 0.32 -0.55 8.37 8.48 1cmzA16 LEU 157 HA -0.04 -0.03 0.49 -0.75 4.35 4.02 1cmzA16 LEU 157 HB2 -0.16 0.08 -0.43 -0.04 1.64 1.09 1cmzA16 LEU 157 HB3 -0.13 0.05 -0.08 -0.04 1.64 1.44 1cmzA16 LEU 157 HG -0.02 -0.11 0.04 -0.04 1.64 1.51 1cmzA16 LEU 157 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1cmzA16 LEU 157 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.63 1cmzA16 ASP 158 H -0.01 0.05 -0.05 -0.55 8.40 7.85 1cmzA16 ASP 158 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 1cmzA16 ASP 158 HB2 -0.01 -0.04 -0.36 -0.04 2.71 2.26 1cmzA16 ASP 158 HB3 0.00 -0.03 0.09 -0.04 2.70 2.73 1cmzA16 SER 159 H 0.02 0.06 0.14 -0.55 8.46 8.12 1cmzA16 SER 159 HA 0.01 0.25 0.48 -0.75 4.49 4.47 1cmzA16 SER 159 HB2 0.01 -0.12 0.05 -0.04 3.95 3.85 1cmzA16 SER 159 HB3 0.01 -0.02 0.24 -0.04 3.93 4.12 1cmzA16 ARG 160 H 0.01 0.25 0.17 -0.55 8.46 8.34 1cmzA16 ARG 160 HA 0.01 0.13 0.41 -0.75 4.34 4.14 1cmzA16 ARG 160 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 1cmzA16 ARG 160 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1cmzA16 ARG 160 HG2 0.01 0.03 0.09 -0.04 1.67 1.75 1cmzA16 ARG 160 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 1cmzA16 ARG 160 HD2 0.01 -0.04 -0.40 -0.04 3.22 2.75 1cmzA16 ARG 160 HD3 0.01 -0.06 -0.13 -0.04 3.22 2.99 1cmzA16 VAL 161 H 0.02 0.09 -0.30 -0.55 8.24 7.50 1cmzA16 VAL 161 HA 0.02 0.08 0.37 -0.75 4.13 3.84 1cmzA16 VAL 161 HB 0.04 -0.00 -0.04 -0.04 2.12 2.07 1cmzA16 VAL 161 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 1cmzA16 VAL 161 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 1cmzA16 ARG 162 H 0.03 0.37 -0.38 -0.55 8.46 7.93 1cmzA16 ARG 162 HA 0.06 0.04 0.39 -0.75 4.34 4.09 1cmzA16 ARG 162 HB2 0.03 -0.19 0.17 -0.04 1.90 1.88 1cmzA16 ARG 162 HB3 0.03 0.10 0.07 -0.04 1.80 1.97 1cmzA16 ARG 162 HG2 0.06 -0.01 -0.05 -0.04 1.67 1.63 1cmzA16 ARG 162 HG3 0.06 0.03 0.08 -0.04 1.67 1.80 1cmzA16 ARG 162 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 1cmzA16 ARG 162 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 1cmzA16 GLU 163 H 0.02 0.48 -0.24 -0.55 8.60 8.32 1cmzA16 GLU 163 HA 0.03 0.11 0.61 -0.75 4.29 4.28 1cmzA16 GLU 163 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 1cmzA16 GLU 163 HB3 0.01 0.08 0.10 -0.04 1.99 2.14 1cmzA16 GLU 163 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1cmzA16 GLU 163 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1cmzA16 GLY 164 H 0.01 0.27 -0.20 -0.55 8.43 7.97 1cmzA16 GLY 164 HA2 -0.01 0.12 0.59 -0.51 4.01 4.20 1cmzA16 GLY 164 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.83 1cmzA16 ILE 165 H 0.01 0.58 0.07 -0.55 8.25 8.36 1cmzA16 ILE 165 HA -0.12 0.11 0.51 -0.75 4.18 3.93 1cmzA16 ILE 165 HB 0.09 0.06 0.05 -0.04 1.89 2.06 1cmzA16 ILE 165 HG12 -0.18 0.05 0.01 -0.04 1.49 1.33 1cmzA16 ILE 165 HG13 -0.01 0.00 0.08 -0.04 1.21 1.24 1cmzA16 ILE 165 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1cmzA16 ILE 165 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.92 1cmzA16 ASN 166 H 0.04 0.24 -0.31 -0.55 8.53 7.95 1cmzA16 ASN 166 HA 0.02 0.07 0.46 -0.75 4.76 4.56 1cmzA16 ASN 166 HB2 0.09 0.15 0.19 -0.04 2.88 3.26 1cmzA16 ASN 166 HB3 0.03 -0.03 0.14 -0.04 2.79 2.90 1cmzA16 ASN 166 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 1cmzA16 ASN 166 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1cmzA16 LYS 167 H -0.01 0.28 -0.28 -0.55 8.42 7.86 1cmzA16 LYS 167 HA -0.02 0.11 0.63 -0.75 4.32 4.29 1cmzA16 LYS 167 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1cmzA16 LYS 167 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 1cmzA16 LYS 167 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 1cmzA16 LYS 167 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 1cmzA16 LYS 167 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 1cmzA16 LYS 167 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1cmzA16 LYS 167 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1cmzA16 LYS 167 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1cmzA16 LYS 168 H -0.04 0.28 -0.23 -0.55 8.42 7.87 1cmzA16 LYS 168 HA -0.04 0.12 0.52 -0.75 4.32 4.17 1cmzA16 LYS 168 HB2 -0.05 -0.02 0.17 -0.04 1.87 1.93 1cmzA16 LYS 168 HB3 -0.10 -0.03 0.12 -0.04 1.79 1.75 1cmzA16 LYS 168 HG2 -0.09 -0.11 -0.05 -0.04 1.46 1.17 1cmzA16 LYS 168 HG3 -0.04 0.14 0.10 -0.04 1.46 1.61 1cmzA16 LYS 168 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1cmzA16 LYS 168 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1cmzA16 LYS 168 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 1cmzA16 LYS 168 HE3 -0.00 -0.14 -0.01 -0.04 2.99 2.80 1cmzA16 MET 169 H -0.07 0.17 -0.58 -0.55 8.47 7.44 1cmzA16 MET 169 HA -0.09 -0.09 0.27 -0.75 4.52 3.85 1cmzA16 MET 169 HB2 -0.13 0.24 0.14 -0.04 2.15 2.35 1cmzA16 MET 169 HB3 -0.13 -0.02 -0.07 -0.04 2.03 1.76 1cmzA16 MET 169 HG2 -0.17 -0.03 0.03 -0.04 2.63 2.42 1cmzA16 MET 169 HG3 -0.36 -0.04 -0.01 -0.04 2.56 2.11 1cmzA16 MET 169 HE3 -0.00 -0.02 -0.09 -0.04 2.10 1.95 1cmzA16 GLN 170 H -0.06 0.15 -0.62 -0.55 8.47 7.40 1cmzA16 GLN 170 HA -0.04 -0.07 0.46 -0.75 4.36 3.96 1cmzA16 GLN 170 HB2 -0.03 0.09 0.06 -0.04 2.15 2.23 1cmzA16 GLN 170 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.91 1cmzA16 GLN 170 HG2 -0.04 -0.05 -0.01 -0.04 2.40 2.26 1cmzA16 GLN 170 HG3 -0.05 0.02 -0.01 -0.04 2.39 2.30 1cmzA16 GLN 170 HE21 -0.03 0.22 0.10 -0.04 6.97 7.22 1cmzA16 GLN 170 HE22 -0.02 -0.08 0.04 -0.04 7.69 7.60 1cmzA16 GLU 171 H -0.02 0.00 0.19 -0.55 8.60 8.22 1cmzA16 GLU 171 HA -0.02 -0.08 0.41 -0.75 4.29 3.84 1cmzA16 GLU 171 HB2 -0.01 -0.13 -0.13 -0.04 2.09 1.78 1cmzA16 GLU 171 HB3 -0.02 0.18 0.21 -0.04 1.99 2.32 1cmzA16 GLU 171 HG2 -0.02 0.09 0.07 -0.04 2.34 2.45 1cmzA16 GLU 171 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 1cmzA16 PRO 172 HA -0.06 0.20 0.31 -0.51 4.44 4.38 1cmzA16 PRO 172 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.24 1cmzA16 PRO 172 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1cmzA16 PRO 172 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.89 1cmzA16 PRO 172 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1cmzA16 PRO 172 HD2 -0.02 -0.01 0.14 -0.04 3.68 3.74 1cmzA16 PRO 172 HD3 -0.03 0.13 0.19 -0.04 3.65 3.91 1cmzA16 SER 173 H -0.10 0.13 0.22 -0.55 8.46 8.16 1cmzA16 SER 173 HA -0.18 0.20 0.53 -0.75 4.49 4.29 1cmzA16 SER 173 HB2 -0.17 0.26 -0.26 -0.04 3.95 3.74 1cmzA16 SER 173 HB3 -0.70 -0.15 -0.14 -0.04 3.93 2.90 1cmzA16 ALA 174 H -0.33 0.24 0.08 -0.55 8.40 7.84 1cmzA16 ALA 174 HA -0.09 0.16 0.47 -0.75 4.34 4.12 1cmzA16 ALA 174 HB3 -0.07 0.03 0.18 -0.04 1.41 1.51 1cmzA16 HIS 175 H -0.33 0.21 -0.98 -0.55 8.41 6.76 1cmzA16 HIS 175 HA 0.03 0.07 0.36 -0.75 4.63 4.33 1cmzA16 HIS 175 HB2 -0.00 -0.06 0.16 -0.04 3.26 3.32 1cmzA16 HIS 175 HB3 -0.01 0.24 -0.05 -0.04 3.20 3.34 1cmzA16 HIS 175 HD2 -0.01 0.08 -0.20 -0.04 6.97 6.80 1cmzA16 HIS 175 HE1 -0.02 0.09 -0.10 -0.04 7.75 7.68 1cmzA16 THR 176 H 0.02 0.30 0.12 -0.55 8.28 8.18 1cmzA16 THR 176 HA 0.00 0.19 0.57 -0.75 4.39 4.40 1cmzA16 THR 176 HB -0.16 0.03 0.16 -0.04 4.32 4.30 1cmzA16 THR 176 HG23 -0.45 0.03 -0.07 -0.04 1.22 0.69 1cmzA16 PHE 177 H 0.26 0.10 -0.18 -0.55 8.34 7.96 1cmzA16 PHE 177 HA 0.07 0.19 0.70 -0.75 4.62 4.83 1cmzA16 PHE 177 HB2 -0.04 0.06 -0.00 -0.04 3.15 3.12 1cmzA16 PHE 177 HB3 0.03 -0.04 0.11 -0.04 3.06 3.12 1cmzA16 PHE 177 HD2 0.03 -0.06 -0.01 -0.04 7.28 7.20 1cmzA16 PHE 177 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 1cmzA16 PHE 177 HZ 0.05 0.10 0.01 -0.04 7.32 7.44 1cmzA16 ASP 178 H 0.12 0.25 -0.51 -0.55 8.40 7.71 1cmzA16 ASP 178 HA 0.09 0.08 0.25 -0.75 4.63 4.29 1cmzA16 ASP 178 HB2 0.05 -0.05 0.07 -0.04 2.71 2.74 1cmzA16 ASP 178 HB3 0.04 0.04 -0.03 -0.04 2.70 2.72 1cmzA16 ASP 179 H 0.06 0.20 -0.18 -0.55 8.40 7.93 1cmzA16 ASP 179 HA 0.06 0.06 0.33 -0.75 4.63 4.33 1cmzA16 ASP 179 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 1cmzA16 ASP 179 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 1cmzA16 ALA 180 H 0.13 0.09 -0.44 -0.55 8.40 7.64 1cmzA16 ALA 180 HA 0.14 -0.00 0.46 -0.75 4.34 4.18 1cmzA16 ALA 180 HB3 0.37 0.02 0.08 -0.04 1.41 1.84 1cmzA16 GLN 181 H 0.25 1.21 0.14 -0.55 8.47 9.52 1cmzA16 GLN 181 HA 0.33 -0.01 0.33 -0.75 4.36 4.25 1cmzA16 GLN 181 HB2 0.11 -0.07 -0.03 -0.04 2.15 2.12 1cmzA16 GLN 181 HB3 0.12 0.04 -0.02 -0.04 2.02 2.12 1cmzA16 GLN 181 HG2 0.16 -0.02 0.13 -0.04 2.40 2.63 1cmzA16 GLN 181 HG3 -0.11 -0.01 -0.03 -0.04 2.39 2.20 1cmzA16 GLN 181 HE21 0.54 0.02 0.00 -0.04 6.97 7.49 1cmzA16 GLN 181 HE22 0.18 -0.01 -0.04 -0.04 7.69 7.78 1cmzA16 LEU 182 H 0.15 0.44 -0.77 -0.55 8.37 7.64 1cmzA16 LEU 182 HA 0.17 0.05 0.58 -0.75 4.35 4.40 1cmzA16 LEU 182 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.63 1cmzA16 LEU 182 HB3 0.08 0.12 0.16 -0.04 1.64 1.96 1cmzA16 LEU 182 HG 0.06 0.00 -0.29 -0.04 1.64 1.38 1cmzA16 LEU 182 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 1cmzA16 LEU 182 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1cmzA16 GLN 183 H 0.10 0.63 0.18 -0.55 8.47 8.83 1cmzA16 GLN 183 HA 0.04 -0.01 0.37 -0.75 4.36 4.00 1cmzA16 GLN 183 HB2 0.05 0.07 0.25 -0.04 2.15 2.49 1cmzA16 GLN 183 HB3 0.01 0.02 0.02 -0.04 2.02 2.02 1cmzA16 GLN 183 HG2 0.04 0.08 0.14 -0.04 2.40 2.62 1cmzA16 GLN 183 HG3 0.03 -0.11 0.04 -0.04 2.39 2.30 1cmzA16 GLN 183 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 1cmzA16 GLN 183 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1cmzA16 ILE 184 H 0.11 0.53 -0.31 -0.55 8.25 8.03 1cmzA16 ILE 184 HA -0.01 0.06 0.52 -0.75 4.18 4.00 1cmzA16 ILE 184 HB 0.22 0.08 0.05 -0.04 1.89 2.20 1cmzA16 ILE 184 HG12 -0.09 0.05 -0.03 -0.04 1.49 1.37 1cmzA16 ILE 184 HG13 -0.35 -0.00 -0.07 -0.04 1.21 0.74 1cmzA16 ILE 184 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 1cmzA16 ILE 184 HD13 -0.19 -0.00 -0.09 -0.04 0.88 0.56 1cmzA16 TYR 185 H 0.26 0.42 -0.10 -0.55 8.29 8.31 1cmzA16 TYR 185 HA -0.20 -0.04 0.35 -0.75 4.56 3.91 1cmzA16 TYR 185 HB2 0.11 0.11 0.23 -0.04 3.06 3.47 1cmzA16 TYR 185 HB3 -0.02 0.09 0.17 -0.04 2.98 3.18 1cmzA16 TYR 185 HD2 -0.48 0.01 -0.03 -0.04 7.15 6.61 1cmzA16 TYR 185 HE2 -0.58 -0.01 -0.04 -0.04 6.85 6.19 1cmzA16 THR 186 H 0.02 0.40 -0.95 -0.55 8.28 7.21 1cmzA16 THR 186 HA -0.19 0.04 0.54 -0.75 4.39 4.02 1cmzA16 THR 186 HB -0.01 0.26 0.13 -0.04 4.32 4.66 1cmzA16 THR 186 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.08 1cmzA16 LEU 187 H -0.04 0.47 0.08 -0.55 8.37 8.33 1cmzA16 LEU 187 HA -0.04 0.02 0.51 -0.75 4.35 4.08 1cmzA16 LEU 187 HB2 -0.03 0.13 0.34 -0.04 1.64 2.04 1cmzA16 LEU 187 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 1cmzA16 LEU 187 HG -0.04 -0.03 0.09 -0.04 1.64 1.62 1cmzA16 LEU 187 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.92 1cmzA16 LEU 187 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.87 1cmzA16 MET 188 H -0.08 0.49 -0.12 -0.55 8.47 8.22 1cmzA16 MET 188 HA 0.03 0.00 0.45 -0.75 4.52 4.25 1cmzA16 MET 188 HB2 -0.11 0.10 0.05 -0.04 2.15 2.15 1cmzA16 MET 188 HB3 0.25 -0.00 -0.02 -0.04 2.03 2.21 1cmzA16 MET 188 HG2 0.03 -0.00 -0.01 -0.04 2.63 2.61 1cmzA16 MET 188 HG3 0.01 0.02 -0.06 -0.04 2.56 2.50 1cmzA16 MET 188 HE3 -0.12 0.01 -0.08 -0.04 2.10 1.87 1cmzA16 HIS 189 H -0.21 0.28 -0.46 -0.55 8.41 7.48 1cmzA16 HIS 189 HA -0.11 0.02 0.47 -0.75 4.63 4.26 1cmzA16 HIS 189 HB2 -0.96 0.09 0.16 -0.04 3.26 2.52 1cmzA16 HIS 189 HB3 -0.37 0.07 0.15 -0.04 3.20 3.00 1cmzA16 HIS 189 HD2 -0.21 -0.01 -0.04 -0.04 6.97 6.66 1cmzA16 HIS 189 HE1 -0.54 0.02 -0.01 -0.04 7.75 7.17 1cmzA16 ARG 190 H -0.07 0.55 -0.13 -0.55 8.46 8.26 1cmzA16 ARG 190 HA -0.15 0.12 0.75 -0.75 4.34 4.30 1cmzA16 ARG 190 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.80 1cmzA16 ARG 190 HB3 -0.05 0.11 0.20 -0.04 1.80 2.02 1cmzA16 ARG 190 HG2 -0.03 -0.00 -0.23 -0.04 1.67 1.36 1cmzA16 ARG 190 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.53 1cmzA16 ARG 190 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1cmzA16 ARG 190 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1cmzA16 ASP 191 H -0.02 0.75 0.24 -0.55 8.40 8.83 1cmzA16 ASP 191 HA 0.00 0.12 0.70 -0.75 4.63 4.70 1cmzA16 ASP 191 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1cmzA16 ASP 191 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 1cmzA16 SER 192 H 0.06 0.24 0.05 -0.55 8.46 8.27 1cmzA16 SER 192 HA 0.10 0.11 0.75 -0.75 4.49 4.70 1cmzA16 SER 192 HB2 0.14 0.19 0.12 -0.04 3.95 4.35 1cmzA16 SER 192 HB3 0.05 -0.06 0.09 -0.04 3.93 3.97 1cmzA16 TYR 193 H 0.21 0.30 -0.14 -0.55 8.29 8.11 1cmzA16 TYR 193 HA 0.14 -0.04 0.44 -0.75 4.56 4.34 1cmzA16 TYR 193 HB2 0.10 0.04 0.26 -0.04 3.06 3.41 1cmzA16 TYR 193 HB3 -0.08 0.10 0.04 -0.04 2.98 3.01 1cmzA16 TYR 193 HD2 0.08 -0.00 -0.04 -0.04 7.15 7.15 1cmzA16 TYR 193 HE2 -0.26 0.01 -0.05 -0.04 6.85 6.51 1cmzA16 PRO 194 HA -0.02 0.06 0.32 -0.51 4.44 4.29 1cmzA16 PRO 194 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.16 1cmzA16 PRO 194 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 1cmzA16 PRO 194 HG2 0.01 0.08 0.05 -0.04 2.03 2.12 1cmzA16 PRO 194 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1cmzA16 PRO 194 HD2 0.07 -0.07 -0.91 -0.04 3.68 2.72 1cmzA16 PRO 194 HD3 0.07 0.22 -0.16 -0.04 3.65 3.74 1cmzA16 ARG 195 H 0.02 0.17 -0.51 -0.55 8.46 7.59 1cmzA16 ARG 195 HA -0.06 0.16 0.66 -0.75 4.34 4.34 1cmzA16 ARG 195 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 1cmzA16 ARG 195 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.70 1cmzA16 ARG 195 HG2 0.01 -0.06 -0.18 -0.04 1.67 1.40 1cmzA16 ARG 195 HG3 0.03 0.03 0.00 -0.04 1.67 1.70 1cmzA16 ARG 195 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1cmzA16 ARG 195 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.14 1cmzA16 PHE 196 H 0.03 0.72 0.06 -0.55 8.34 8.59 1cmzA16 PHE 196 HA -0.58 -0.07 0.39 -0.75 4.62 3.60 1cmzA16 PHE 196 HB2 -0.20 0.04 0.09 -0.04 3.15 3.04 1cmzA16 PHE 196 HB3 -0.22 0.02 0.16 -0.04 3.06 2.98 1cmzA16 PHE 196 HD2 -0.46 0.02 -0.12 -0.04 7.28 6.68 1cmzA16 PHE 196 HE2 0.01 0.01 -0.14 -0.04 7.38 7.22 1cmzA16 PHE 196 HZ 0.35 -0.01 -0.12 -0.04 7.32 7.49 1cmzA16 LEU 197 H -0.16 0.42 -0.17 -0.55 8.37 7.91 1cmzA16 LEU 197 HA -0.54 -0.02 0.29 -0.75 4.35 3.32 1cmzA16 LEU 197 HB2 -0.23 0.12 -0.04 -0.04 1.64 1.45 1cmzA16 LEU 197 HB3 -0.25 -0.04 0.06 -0.04 1.64 1.37 1cmzA16 LEU 197 HG -0.55 -0.03 0.07 -0.04 1.64 1.09 1cmzA16 LEU 197 HD13 -0.30 0.02 -0.00 -0.04 0.93 0.60 1cmzA16 LEU 197 HD23 -0.34 -0.00 0.03 -0.04 0.89 0.53 1cmzA16 SER 198 H -0.28 0.45 -1.31 -0.55 8.46 6.77 1cmzA16 SER 198 HA -0.14 0.09 0.79 -0.75 4.49 4.47 1cmzA16 SER 198 HB2 -0.12 0.09 0.09 -0.04 3.95 3.98 1cmzA16 SER 198 HB3 -0.09 -0.11 0.16 -0.04 3.93 3.85 1cmzA16 SER 199 H -0.48 0.90 0.18 -0.55 8.46 8.52 1cmzA16 SER 199 HA -0.20 0.15 0.68 -0.75 4.49 4.37 1cmzA16 SER 199 HB2 -0.96 0.05 0.10 -0.04 3.95 3.10 1cmzA16 SER 199 HB3 -0.85 -0.08 0.14 -0.04 3.93 3.10 1cmzA16 PRO 200 HA -0.05 0.12 0.31 -0.51 4.44 4.32 1cmzA16 PRO 200 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 1cmzA16 PRO 200 HB3 -0.01 0.09 0.06 -0.04 2.02 2.11 1cmzA16 PRO 200 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1cmzA16 PRO 200 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1cmzA16 PRO 200 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1cmzA16 PRO 200 HD3 -0.03 0.30 0.27 -0.04 3.65 4.15 1cmzA16 THR 201 H -0.04 0.16 -0.23 -0.55 8.28 7.62 1cmzA16 THR 201 HA 0.03 0.06 0.31 -0.75 4.39 4.04 1cmzA16 THR 201 HB -0.03 0.04 -0.04 -0.04 4.32 4.25 1cmzA16 THR 201 HG23 0.17 0.01 0.06 -0.04 1.22 1.42 1cmzA16 TYR 202 H -0.13 0.32 -0.62 -0.55 8.29 7.31 1cmzA16 TYR 202 HA -0.04 0.11 0.76 -0.75 4.56 4.64 1cmzA16 TYR 202 HB2 -0.42 -0.05 -0.05 -0.04 3.06 2.49 1cmzA16 TYR 202 HB3 -0.52 0.21 0.04 -0.04 2.98 2.67 1cmzA16 TYR 202 HD2 0.06 0.03 -0.23 -0.04 7.15 6.97 1cmzA16 TYR 202 HE2 0.03 0.04 -0.07 -0.04 6.85 6.81 1cmzA16 ARG 203 H -0.02 0.32 0.00 -0.55 8.46 8.21 1cmzA16 ARG 203 HA -0.13 0.08 0.63 -0.75 4.34 4.16 1cmzA16 ARG 203 HB2 -0.03 -0.01 0.02 -0.04 1.90 1.84 1cmzA16 ARG 203 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.84 1cmzA16 ARG 203 HG2 0.14 -0.01 -0.07 -0.04 1.67 1.69 1cmzA16 ARG 203 HG3 0.08 0.11 -0.11 -0.04 1.67 1.70 1cmzA16 ARG 203 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1cmzA16 ARG 203 HD3 -0.03 0.11 -0.05 -0.04 3.22 3.21 1cmzA16 ALA 204 H -0.09 0.09 -0.86 -0.55 8.40 6.98 1cmzA16 ALA 204 HA -0.05 0.10 0.64 -0.75 4.34 4.28 1cmzA16 ALA 204 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.28 1cmzA16 LEU 205 H -0.14 0.18 -0.17 -0.55 8.37 7.69 1cmzA16 LEU 205 HA -0.08 0.17 0.71 -0.75 4.35 4.39 1cmzA16 LEU 205 HB2 -0.17 0.01 0.00 -0.04 1.64 1.44 1cmzA16 LEU 205 HB3 -0.10 0.02 0.13 -0.04 1.64 1.64 1cmzA16 LEU 205 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 1cmzA16 LEU 205 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1cmzA16 LEU 205 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 1cmzA16 LEU 206 H -0.19 0.01 -0.57 -0.55 8.37 7.08 1cmzA16 LEU 206 HA -0.19 0.13 0.53 -0.75 4.35 4.07 1cmzA16 LEU 206 HB2 -0.46 0.11 0.00 -0.04 1.64 1.25 1cmzA16 LEU 206 HB3 -0.19 0.03 0.04 -0.04 1.64 1.48 1cmzA16 LEU 206 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 1cmzA16 LEU 206 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 1cmzA16 LEU 206 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81