============================================================================= 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 10.938 2.199 -0.932 -99.200 -91.000 TRP6 9 1.020 11.266 -0.008 -1.806 -99.200 -91.000 PHE 13 1.000 3.672 4.460 5.374 -99.200 -91.000 HIS 18 0.900 2.910 9.644 -2.371 -99.200 -91.000 PHE 26 1.000 3.790 -2.040 3.601 -99.200 -91.000 PHE 29 1.000 5.619 -8.317 5.970 -99.200 -91.000 TYR 34 0.840 -1.700 -16.873 3.547 -99.200 -91.000 PHE 41 1.000 -11.090 -0.682 1.120 -99.200 -91.000 TRP 42 1.040 -3.767 3.360 -0.170 -99.200 -91.000 TRP6 42 1.020 -2.181 3.817 -1.903 -99.200 -91.000 HIS 55 0.900 -20.041 7.168 -18.041 -99.200 -91.000 TYR 65 0.840 -22.275 -1.587 -0.117 -99.200 -91.000 TYR 68 0.840 -12.781 -5.832 -0.465 -99.200 -91.000 HIS 97 0.900 -15.590 13.734 -2.097 -99.200 -91.000 PHE 99 1.000 -15.651 3.592 -1.701 -99.200 -91.000 TYR 107 0.840 -1.209 5.694 4.523 -99.200 -91.000 HIS 111 0.900 2.704 5.176 10.490 -99.200 -91.000 TYR 115 0.840 6.881 2.789 8.700 -99.200 -91.000 PHE 118 1.000 8.677 -2.685 4.777 -99.200 -91.000 TYR 124 0.840 14.256 -1.911 4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmzA13 PRO 79 HA -0.07 -0.02 0.15 -0.51 4.44 3.99 1cmzA13 PRO 79 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 1cmzA13 PRO 79 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1cmzA13 PRO 79 HG2 0.01 0.01 -0.00 -0.04 2.03 2.01 1cmzA13 PRO 79 HG3 0.04 0.01 0.03 -0.04 2.03 2.07 1cmzA13 PRO 79 HD2 -0.00 -0.00 0.03 -0.04 3.68 3.67 1cmzA13 PRO 79 HD3 0.05 -0.01 0.05 -0.04 3.65 3.69 1cmzA13 SER 80 H -0.13 0.09 0.15 -0.55 8.46 8.03 1cmzA13 SER 80 HA -0.09 0.28 0.71 -0.75 4.49 4.64 1cmzA13 SER 80 HB2 -0.06 0.11 0.14 -0.04 3.95 4.09 1cmzA13 SER 80 HB3 -0.08 0.01 0.17 -0.04 3.93 3.98 1cmzA13 PRO 81 HA -0.15 0.13 0.31 -0.51 4.44 4.22 1cmzA13 PRO 81 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 1cmzA13 PRO 81 HB3 -0.08 0.08 0.15 -0.04 2.02 2.13 1cmzA13 PRO 81 HG2 -0.06 0.04 0.08 -0.04 2.03 2.05 1cmzA13 PRO 81 HG3 -0.07 0.11 0.12 -0.04 2.03 2.15 1cmzA13 PRO 81 HD2 -0.08 0.07 0.23 -0.04 3.68 3.86 1cmzA13 PRO 81 HD3 -0.08 0.24 0.25 -0.04 3.65 4.02 1cmzA13 GLU 82 H -0.16 -0.08 -1.29 -0.55 8.60 6.52 1cmzA13 GLU 82 HA -0.14 0.16 0.56 -0.75 4.29 4.11 1cmzA13 GLU 82 HB2 -0.10 0.03 -0.00 -0.04 2.09 1.97 1cmzA13 GLU 82 HB3 -0.16 -0.08 0.08 -0.04 1.99 1.79 1cmzA13 GLU 82 HG2 -0.14 -0.00 -0.23 -0.04 2.34 1.92 1cmzA13 GLU 82 HG3 -0.09 0.04 -0.03 -0.04 2.34 2.22 1cmzA13 GLU 83 H -0.36 0.14 0.07 -0.55 8.60 7.90 1cmzA13 GLU 83 HA -1.05 0.03 0.31 -0.75 4.29 2.82 1cmzA13 GLU 83 HB2 -0.67 0.07 0.11 -0.04 2.09 1.56 1cmzA13 GLU 83 HB3 -2.35 0.06 -0.04 -0.04 1.99 -0.38 1cmzA13 GLU 83 HG2 -0.28 0.00 0.04 -0.04 2.34 2.06 1cmzA13 GLU 83 HG3 -0.27 -0.07 0.11 -0.04 2.34 2.07 1cmzA13 VAL 84 H -0.53 0.22 -0.47 -0.55 8.24 6.91 1cmzA13 VAL 84 HA -0.19 0.09 0.41 -0.75 4.13 3.69 1cmzA13 VAL 84 HB -0.32 0.05 -0.07 -0.04 2.12 1.73 1cmzA13 VAL 84 HG13 -0.96 0.01 -0.07 -0.04 0.97 -0.09 1cmzA13 VAL 84 HG23 -0.30 -0.01 -0.17 -0.04 0.95 0.43 1cmzA13 GLN 85 H -0.15 0.31 -0.09 -0.55 8.47 7.99 1cmzA13 GLN 85 HA 0.06 0.03 0.34 -0.75 4.36 4.04 1cmzA13 GLN 85 HB2 -0.07 0.06 0.19 -0.04 2.15 2.29 1cmzA13 GLN 85 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1cmzA13 GLN 85 HG2 -0.07 -0.04 0.18 -0.04 2.40 2.43 1cmzA13 GLN 85 HG3 -0.05 -0.05 0.10 -0.04 2.39 2.35 1cmzA13 GLN 85 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.92 1cmzA13 GLN 85 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1cmzA13 SER 86 H -0.19 0.74 -0.54 -0.55 8.46 7.93 1cmzA13 SER 86 HA -0.00 0.02 0.51 -0.75 4.49 4.26 1cmzA13 SER 86 HB2 -0.34 0.02 -0.02 -0.04 3.95 3.57 1cmzA13 SER 86 HB3 -0.03 -0.11 -0.07 -0.04 3.93 3.68 1cmzA13 TRP 87 H -0.13 0.68 -0.00 -0.55 7.97 7.98 1cmzA13 TRP 87 HA 0.02 -0.03 0.41 -0.75 4.62 4.26 1cmzA13 TRP 87 HB2 0.29 0.08 0.09 -0.04 3.23 3.65 1cmzA13 TRP 87 HB3 0.10 -0.08 0.05 -0.04 3.23 3.26 1cmzA13 TRP 87 HD1 0.01 -0.12 -0.30 -0.04 7.22 6.77 1cmzA13 TRP 87 HE1 0.03 -0.06 -0.05 -0.04 10.20 10.07 1cmzA13 TRP 87 HE3 0.26 0.03 -0.11 -0.04 7.59 7.73 1cmzA13 TRP 87 HZ2 0.04 -0.18 -0.26 -0.04 7.44 6.99 1cmzA13 TRP 87 HZ3 0.08 0.02 -0.06 -0.04 7.13 7.12 1cmzA13 TRP 87 HH2 0.04 -0.02 -0.06 -0.04 7.19 7.11 1cmzA13 ALA 88 H 0.23 0.34 -0.58 -0.55 8.40 7.85 1cmzA13 ALA 88 HA 0.03 0.12 0.64 -0.75 4.34 4.38 1cmzA13 ALA 88 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1cmzA13 GLN 89 H 0.12 0.29 -0.37 -0.55 8.47 7.96 1cmzA13 GLN 89 HA 0.07 0.15 0.82 -0.75 4.36 4.65 1cmzA13 GLN 89 HB2 0.05 -0.10 0.07 -0.04 2.15 2.13 1cmzA13 GLN 89 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1cmzA13 GLN 89 HG2 0.06 0.19 0.26 -0.04 2.40 2.87 1cmzA13 GLN 89 HG3 0.08 0.01 0.08 -0.04 2.39 2.52 1cmzA13 GLN 89 HE21 0.01 0.24 -0.03 -0.04 6.97 7.16 1cmzA13 GLN 89 HE22 0.01 -0.10 -0.03 -0.04 7.69 7.52 1cmzA13 SER 90 H 0.13 0.28 -0.04 -0.55 8.46 8.28 1cmzA13 SER 90 HA 0.08 0.15 0.67 -0.75 4.49 4.64 1cmzA13 SER 90 HB2 0.04 -0.19 0.08 -0.04 3.95 3.84 1cmzA13 SER 90 HB3 0.05 0.13 -0.14 -0.04 3.93 3.94 1cmzA13 PHE 91 H 0.11 0.12 0.14 -0.55 8.34 8.16 1cmzA13 PHE 91 HA -0.05 0.27 0.68 -0.75 4.62 4.77 1cmzA13 PHE 91 HB2 -0.29 0.06 0.08 -0.04 3.15 2.96 1cmzA13 PHE 91 HB3 -0.15 -0.03 0.06 -0.04 3.06 2.89 1cmzA13 PHE 91 HD2 -0.56 -0.02 -0.11 -0.04 7.28 6.55 1cmzA13 PHE 91 HE2 -0.39 0.00 -0.03 -0.04 7.38 6.92 1cmzA13 PHE 91 HZ -0.45 -0.03 -0.09 -0.04 7.32 6.71 1cmzA13 ASP 92 H 0.05 0.11 0.08 -0.55 8.40 8.09 1cmzA13 ASP 92 HA -0.11 0.07 0.37 -0.75 4.63 4.21 1cmzA13 ASP 92 HB2 -0.75 0.07 0.01 -0.04 2.71 2.00 1cmzA13 ASP 92 HB3 -0.30 0.06 0.13 -0.04 2.70 2.55 1cmzA13 LYS 93 H 0.02 0.11 -0.28 -0.55 8.42 7.72 1cmzA13 LYS 93 HA 0.15 0.04 0.16 -0.75 4.32 3.93 1cmzA13 LYS 93 HB2 0.30 0.16 -0.21 -0.04 1.87 2.09 1cmzA13 LYS 93 HB3 0.32 -0.02 -0.08 -0.04 1.79 1.98 1cmzA13 LYS 93 HG2 0.09 -0.00 -0.04 -0.04 1.46 1.47 1cmzA13 LYS 93 HG3 0.08 -0.11 -0.06 -0.04 1.46 1.32 1cmzA13 LYS 93 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 1cmzA13 LYS 93 HD3 0.13 0.21 -0.14 -0.04 1.68 1.84 1cmzA13 LYS 93 HE2 0.10 -0.03 -0.10 -0.04 2.99 2.92 1cmzA13 LYS 93 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1cmzA13 LEU 94 H -0.06 0.38 -0.92 -0.55 8.37 7.22 1cmzA13 LEU 94 HA -0.73 -0.01 0.42 -0.75 4.35 3.28 1cmzA13 LEU 94 HB2 -0.60 0.08 0.16 -0.04 1.64 1.24 1cmzA13 LEU 94 HB3 -0.51 0.04 0.13 -0.04 1.64 1.25 1cmzA13 LEU 94 HG -0.82 -0.07 -0.23 -0.04 1.64 0.48 1cmzA13 LEU 94 HD13 -0.93 0.01 -0.01 -0.04 0.93 -0.05 1cmzA13 LEU 94 HD23 -1.74 -0.01 -0.07 -0.04 0.89 -0.97 1cmzA13 MET 95 H 0.00 0.41 0.09 -0.55 8.47 8.42 1cmzA13 MET 95 HA -0.15 0.10 0.86 -0.75 4.52 4.58 1cmzA13 MET 95 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 1cmzA13 MET 95 HB3 -0.32 -0.01 0.05 -0.04 2.03 1.71 1cmzA13 MET 95 HG2 -0.50 0.03 -0.11 -0.04 2.63 2.01 1cmzA13 MET 95 HG3 -0.20 0.01 -0.11 -0.04 2.56 2.21 1cmzA13 MET 95 HE3 -0.57 -0.00 -0.04 -0.04 2.10 1.45 1cmzA13 HIS 96 H 0.29 0.87 0.09 -0.55 8.41 9.11 1cmzA13 HIS 96 HA 0.11 0.11 0.50 -0.75 4.63 4.59 1cmzA13 HIS 96 HB2 0.07 -0.04 -0.22 -0.04 3.26 3.03 1cmzA13 HIS 96 HB3 0.07 -0.01 0.12 -0.04 3.20 3.34 1cmzA13 HIS 96 HD2 0.07 -0.02 0.01 -0.04 6.97 6.98 1cmzA13 HIS 96 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1cmzA13 SER 97 H 0.09 0.30 -1.02 -0.55 8.46 7.28 1cmzA13 SER 97 HA 0.12 0.16 0.58 -0.75 4.49 4.60 1cmzA13 SER 97 HB2 0.22 -0.16 0.03 -0.04 3.95 3.99 1cmzA13 SER 97 HB3 0.19 0.12 -0.09 -0.04 3.93 4.11 1cmzA13 PRO 98 HA 0.07 0.13 0.38 -0.51 4.44 4.51 1cmzA13 PRO 98 HB2 0.08 0.05 -0.02 -0.04 2.28 2.34 1cmzA13 PRO 98 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1cmzA13 PRO 98 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 1cmzA13 PRO 98 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 1cmzA13 PRO 98 HD2 0.12 0.10 0.23 -0.04 3.68 4.08 1cmzA13 PRO 98 HD3 0.08 0.21 0.15 -0.04 3.65 4.05 1cmzA13 ALA 99 H 0.16 0.14 -0.05 -0.55 8.40 8.11 1cmzA13 ALA 99 HA 0.14 0.10 0.49 -0.75 4.34 4.32 1cmzA13 ALA 99 HB3 0.37 0.02 0.08 -0.04 1.41 1.84 1cmzA13 GLY 100 H 0.13 -0.01 -0.44 -0.55 8.43 7.57 1cmzA13 GLY 100 HA2 -1.51 -0.02 0.42 -0.51 4.01 2.39 1cmzA13 GLY 100 HA3 -0.42 0.29 0.40 -0.51 4.01 3.77 1cmzA13 ARG 101 H -0.13 0.33 0.10 -0.55 8.46 8.21 1cmzA13 ARG 101 HA -0.16 -0.02 0.35 -0.75 4.34 3.75 1cmzA13 ARG 101 HB2 0.05 -0.10 0.13 -0.04 1.90 1.94 1cmzA13 ARG 101 HB3 -0.00 0.04 0.23 -0.04 1.80 2.02 1cmzA13 ARG 101 HG2 0.04 0.22 0.13 -0.04 1.67 2.02 1cmzA13 ARG 101 HG3 0.03 0.11 -0.17 -0.04 1.67 1.59 1cmzA13 ARG 101 HD2 0.10 -0.07 -0.06 -0.04 3.22 3.15 1cmzA13 ARG 101 HD3 0.16 -0.01 0.00 -0.04 3.22 3.33 1cmzA13 SER 102 H -0.10 0.11 -1.54 -0.55 8.46 6.39 1cmzA13 SER 102 HA 0.02 0.03 0.58 -0.75 4.49 4.37 1cmzA13 SER 102 HB2 0.04 0.19 0.16 -0.04 3.95 4.30 1cmzA13 SER 102 HB3 0.05 0.05 0.27 -0.04 3.93 4.26 1cmzA13 VAL 103 H -0.09 0.56 0.25 -0.55 8.24 8.41 1cmzA13 VAL 103 HA 0.11 -0.03 0.41 -0.75 4.13 3.86 1cmzA13 VAL 103 HB 0.14 0.02 0.18 -0.04 2.12 2.42 1cmzA13 VAL 103 HG13 -0.32 0.07 -0.02 -0.04 0.97 0.67 1cmzA13 VAL 103 HG23 0.33 -0.02 -0.00 -0.04 0.95 1.22 1cmzA13 PHE 104 H -0.04 0.42 -0.53 -0.55 8.34 7.63 1cmzA13 PHE 104 HA -0.09 0.03 0.46 -0.75 4.62 4.26 1cmzA13 PHE 104 HB2 -0.39 0.12 -0.03 -0.04 3.15 2.81 1cmzA13 PHE 104 HB3 -0.20 0.04 -0.09 -0.04 3.06 2.76 1cmzA13 PHE 104 HD2 -0.64 0.00 -0.10 -0.04 7.28 6.51 1cmzA13 PHE 104 HE2 -0.69 -0.01 -0.09 -0.04 7.38 6.56 1cmzA13 PHE 104 HZ -0.10 -0.02 -0.18 -0.04 7.32 6.98 1cmzA13 ARG 105 H 0.05 0.39 -0.26 -0.55 8.46 8.09 1cmzA13 ARG 105 HA 0.01 -0.08 0.44 -0.75 4.34 3.96 1cmzA13 ARG 105 HB2 0.05 0.17 0.25 -0.04 1.90 2.33 1cmzA13 ARG 105 HB3 0.03 0.10 0.22 -0.04 1.80 2.11 1cmzA13 ARG 105 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.52 1cmzA13 ARG 105 HG3 0.03 -0.11 0.10 -0.04 1.67 1.66 1cmzA13 ARG 105 HD2 0.06 0.03 0.02 -0.04 3.22 3.28 1cmzA13 ARG 105 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1cmzA13 ALA 106 H 0.04 0.44 -0.32 -0.55 8.40 8.03 1cmzA13 ALA 106 HA -0.01 0.07 0.54 -0.75 4.34 4.18 1cmzA13 ALA 106 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1cmzA13 PHE 107 H 0.17 0.45 0.08 -0.55 8.34 8.49 1cmzA13 PHE 107 HA -0.03 -0.01 0.36 -0.75 4.62 4.19 1cmzA13 PHE 107 HB2 0.07 -0.04 0.14 -0.04 3.15 3.28 1cmzA13 PHE 107 HB3 -0.06 0.11 0.16 -0.04 3.06 3.23 1cmzA13 PHE 107 HD2 -0.18 -0.02 -0.02 -0.04 7.28 7.02 1cmzA13 PHE 107 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.27 1cmzA13 PHE 107 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 1cmzA13 LEU 108 H -0.10 0.39 -0.43 -0.55 8.37 7.68 1cmzA13 LEU 108 HA -0.50 0.01 0.32 -0.75 4.35 3.43 1cmzA13 LEU 108 HB2 -0.15 0.13 0.03 -0.04 1.64 1.62 1cmzA13 LEU 108 HB3 -0.16 -0.14 -0.29 -0.04 1.64 1.01 1cmzA13 LEU 108 HG -0.34 0.09 0.06 -0.04 1.64 1.42 1cmzA13 LEU 108 HD13 -0.30 -0.00 -0.08 -0.04 0.93 0.50 1cmzA13 LEU 108 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 1cmzA13 ARG 109 H -0.15 0.43 -0.21 -0.55 8.46 7.97 1cmzA13 ARG 109 HA -0.16 -0.17 0.38 -0.75 4.34 3.62 1cmzA13 ARG 109 HB2 -0.08 0.12 0.25 -0.04 1.90 2.15 1cmzA13 ARG 109 HB3 -0.13 0.11 0.18 -0.04 1.80 1.92 1cmzA13 ARG 109 HG2 -0.18 0.02 -0.12 -0.04 1.67 1.34 1cmzA13 ARG 109 HG3 -0.12 -0.08 0.10 -0.04 1.67 1.52 1cmzA13 ARG 109 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1cmzA13 ARG 109 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.14 1cmzA13 THR 110 H -0.28 0.41 -0.41 -0.55 8.28 7.46 1cmzA13 THR 110 HA -0.41 0.02 0.42 -0.75 4.39 3.67 1cmzA13 THR 110 HB -0.18 -0.04 0.08 -0.04 4.32 4.14 1cmzA13 THR 110 HG23 -0.15 0.03 0.05 -0.04 1.22 1.11 1cmzA13 GLU 111 H -0.44 0.30 0.05 -0.55 8.60 7.96 1cmzA13 GLU 111 HA -0.04 0.03 0.36 -0.75 4.29 3.89 1cmzA13 GLU 111 HB2 -0.28 -0.04 0.09 -0.04 2.09 1.82 1cmzA13 GLU 111 HB3 -0.10 -0.01 0.15 -0.04 1.99 1.99 1cmzA13 GLU 111 HG2 -0.55 0.05 0.13 -0.04 2.34 1.93 1cmzA13 GLU 111 HG3 -0.38 -0.02 0.04 -0.04 2.34 1.94 1cmzA13 TYR 112 H -0.48 0.39 -1.42 -0.55 8.29 6.24 1cmzA13 TYR 112 HA -0.05 0.01 0.35 -0.75 4.56 4.11 1cmzA13 TYR 112 HB2 -0.05 0.16 -0.02 -0.04 3.06 3.11 1cmzA13 TYR 112 HB3 -0.03 -0.12 0.23 -0.04 2.98 3.01 1cmzA13 TYR 112 HD2 -0.04 -0.10 -0.05 -0.04 7.15 6.92 1cmzA13 TYR 112 HE2 -0.03 -0.09 0.05 -0.04 6.85 6.74 1cmzA13 SER 113 H -0.11 0.41 -0.50 -0.55 8.46 7.72 1cmzA13 SER 113 HA 0.00 0.19 0.76 -0.75 4.49 4.69 1cmzA13 SER 113 HB2 -0.03 -0.07 0.10 -0.04 3.95 3.91 1cmzA13 SER 113 HB3 -0.04 0.17 -0.09 -0.04 3.93 3.93 1cmzA13 GLU 114 H -0.05 0.24 -0.32 -0.55 8.60 7.91 1cmzA13 GLU 114 HA -0.03 0.09 0.39 -0.75 4.29 3.99 1cmzA13 GLU 114 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 1cmzA13 GLU 114 HB3 -0.07 0.05 -0.09 -0.04 1.99 1.83 1cmzA13 GLU 114 HG2 0.03 -0.03 -0.27 -0.04 2.34 2.02 1cmzA13 GLU 114 HG3 -0.02 0.09 -0.01 -0.04 2.34 2.36 1cmzA13 GLU 115 H 0.03 0.21 -0.39 -0.55 8.60 7.91 1cmzA13 GLU 115 HA 0.10 0.02 0.26 -0.75 4.29 3.93 1cmzA13 GLU 115 HB2 0.09 0.06 0.01 -0.04 2.09 2.21 1cmzA13 GLU 115 HB3 0.04 0.04 -0.11 -0.04 1.99 1.92 1cmzA13 GLU 115 HG2 0.23 0.05 -0.10 -0.04 2.34 2.48 1cmzA13 GLU 115 HG3 0.10 -0.05 -0.06 -0.04 2.34 2.29 1cmzA13 ASN 116 H 0.02 0.30 -0.84 -0.55 8.53 7.46 1cmzA13 ASN 116 HA -0.02 0.04 0.41 -0.75 4.76 4.44 1cmzA13 ASN 116 HB2 -0.01 0.02 0.05 -0.04 2.88 2.89 1cmzA13 ASN 116 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 1cmzA13 ASN 116 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1cmzA13 ASN 116 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1cmzA13 MET 117 H 0.08 0.44 -0.06 -0.55 8.47 8.38 1cmzA13 MET 117 HA 0.21 0.04 0.43 -0.75 4.52 4.45 1cmzA13 MET 117 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 1cmzA13 MET 117 HB3 0.08 0.09 0.23 -0.04 2.03 2.40 1cmzA13 MET 117 HG2 0.13 -0.02 -0.14 -0.04 2.63 2.55 1cmzA13 MET 117 HG3 0.21 -0.08 -0.12 -0.04 2.56 2.54 1cmzA13 MET 117 HE3 0.07 -0.01 0.04 -0.04 2.10 2.15 1cmzA13 LEU 118 H 0.13 0.35 -0.05 -0.55 8.37 8.25 1cmzA13 LEU 118 HA 0.13 -0.01 0.35 -0.75 4.35 4.07 1cmzA13 LEU 118 HB2 0.12 0.04 0.07 -0.04 1.64 1.83 1cmzA13 LEU 118 HB3 0.16 0.07 -0.05 -0.04 1.64 1.78 1cmzA13 LEU 118 HG 0.07 -0.06 0.04 -0.04 1.64 1.65 1cmzA13 LEU 118 HD13 0.07 0.00 -0.01 -0.04 0.93 0.96 1cmzA13 LEU 118 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 1cmzA13 PHE 119 H 0.21 0.39 -0.46 -0.55 8.34 7.93 1cmzA13 PHE 119 HA -0.07 -0.04 0.29 -0.75 4.62 4.06 1cmzA13 PHE 119 HB2 -0.28 0.10 0.10 -0.04 3.15 3.03 1cmzA13 PHE 119 HB3 -0.03 0.21 0.06 -0.04 3.06 3.25 1cmzA13 PHE 119 HD2 -0.38 0.04 -0.14 -0.04 7.28 6.76 1cmzA13 PHE 119 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.15 1cmzA13 PHE 119 HZ 0.03 -0.04 -0.08 -0.04 7.32 7.19 1cmzA13 TRP 120 H 0.39 0.50 -0.41 -0.55 7.97 7.90 1cmzA13 TRP 120 HA 0.04 -0.02 0.49 -0.75 4.62 4.38 1cmzA13 TRP 120 HB2 0.16 0.01 0.15 -0.04 3.23 3.51 1cmzA13 TRP 120 HB3 0.09 0.09 0.20 -0.04 3.23 3.57 1cmzA13 TRP 120 HD1 0.15 0.02 0.07 -0.04 7.22 7.42 1cmzA13 TRP 120 HE1 -0.16 -0.01 -0.00 -0.04 10.20 9.99 1cmzA13 TRP 120 HE3 0.03 0.02 -0.13 -0.04 7.59 7.46 1cmzA13 TRP 120 HZ2 -0.14 -0.02 -0.04 -0.04 7.44 7.20 1cmzA13 TRP 120 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.08 1cmzA13 TRP 120 HH2 -0.10 0.05 -0.05 -0.04 7.19 7.04 1cmzA13 LEU 121 H 0.28 0.44 0.02 -0.55 8.37 8.57 1cmzA13 LEU 121 HA -0.28 0.04 0.46 -0.75 4.35 3.81 1cmzA13 LEU 121 HB2 0.12 0.03 0.15 -0.04 1.64 1.90 1cmzA13 LEU 121 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1cmzA13 LEU 121 HG 0.43 0.01 0.00 -0.04 1.64 2.04 1cmzA13 LEU 121 HD13 0.15 0.00 -0.03 -0.04 0.93 1.01 1cmzA13 LEU 121 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1cmzA13 ALA 122 H -0.07 0.77 0.04 -0.55 8.40 8.59 1cmzA13 ALA 122 HA -0.13 -0.04 0.33 -0.75 4.34 3.75 1cmzA13 ALA 122 HB3 -0.19 0.02 0.01 -0.04 1.41 1.21 1cmzA13 CYS 123 H -0.40 0.44 -0.47 -0.55 8.50 7.52 1cmzA13 CYS 123 HA -0.34 -0.02 0.47 -0.75 4.58 3.93 1cmzA13 CYS 123 HB2 -0.54 0.00 0.10 -0.04 2.97 2.49 1cmzA13 CYS 123 HB3 -0.42 0.19 0.12 -0.04 2.97 2.82 1cmzA13 GLU 124 H -0.46 0.46 -0.11 -0.55 8.60 7.94 1cmzA13 GLU 124 HA -0.32 0.03 0.51 -0.75 4.29 3.76 1cmzA13 GLU 124 HB2 -0.94 0.03 0.13 -0.04 2.09 1.26 1cmzA13 GLU 124 HB3 -0.51 0.04 0.15 -0.04 1.99 1.63 1cmzA13 GLU 124 HG2 -0.25 -0.03 -0.00 -0.04 2.34 2.01 1cmzA13 GLU 124 HG3 -0.34 -0.03 0.08 -0.04 2.34 2.01 1cmzA13 GLU 125 H -0.22 0.52 -0.35 -0.55 8.60 8.01 1cmzA13 GLU 125 HA -0.11 0.07 0.54 -0.75 4.29 4.04 1cmzA13 GLU 125 HB2 -0.12 0.16 0.14 -0.04 2.09 2.23 1cmzA13 GLU 125 HB3 -0.08 -0.07 -0.00 -0.04 1.99 1.80 1cmzA13 GLU 125 HG2 -0.07 -0.02 -0.05 -0.04 2.34 2.15 1cmzA13 GLU 125 HG3 -0.12 0.16 -0.19 -0.04 2.34 2.15 1cmzA13 LEU 126 H -0.14 0.50 -0.08 -0.55 8.37 8.11 1cmzA13 LEU 126 HA -0.07 -0.05 0.34 -0.75 4.35 3.82 1cmzA13 LEU 126 HB2 -0.11 0.12 0.19 -0.04 1.64 1.80 1cmzA13 LEU 126 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 1cmzA13 LEU 126 HG -0.03 -0.06 0.04 -0.04 1.64 1.55 1cmzA13 LEU 126 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1cmzA13 LEU 126 HD23 -0.01 -0.01 0.14 -0.04 0.89 0.96 1cmzA13 LYS 127 H -0.11 0.17 -1.33 -0.55 8.42 6.60 1cmzA13 LYS 127 HA -0.06 0.07 0.47 -0.75 4.32 4.04 1cmzA13 LYS 127 HB2 -0.11 0.01 0.03 -0.04 1.87 1.75 1cmzA13 LYS 127 HB3 -0.10 0.11 0.01 -0.04 1.79 1.77 1cmzA13 LYS 127 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 1cmzA13 LYS 127 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.33 1cmzA13 LYS 127 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.54 1cmzA13 LYS 127 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1cmzA13 LYS 127 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1cmzA13 LYS 127 HE3 -0.15 0.06 0.03 -0.04 2.99 2.89 1cmzA13 ALA 128 H -0.07 0.59 -0.08 -0.55 8.40 8.29 1cmzA13 ALA 128 HA -0.05 0.09 0.51 -0.75 4.34 4.14 1cmzA13 ALA 128 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1cmzA13 GLU 129 H -0.06 0.20 -0.38 -0.55 8.60 7.81 1cmzA13 GLU 129 HA -0.05 -0.03 0.38 -0.75 4.29 3.83 1cmzA13 GLU 129 HB2 -0.06 0.16 0.12 -0.04 2.09 2.27 1cmzA13 GLU 129 HB3 -0.09 -0.18 -0.02 -0.04 1.99 1.66 1cmzA13 GLU 129 HG2 -0.06 0.10 0.02 -0.04 2.34 2.36 1cmzA13 GLU 129 HG3 -0.06 -0.04 -0.04 -0.04 2.34 2.16 1cmzA13 ALA 130 H -0.04 0.41 0.37 -0.55 8.40 8.60 1cmzA13 ALA 130 HA -0.04 0.16 0.41 -0.75 4.34 4.11 1cmzA13 ALA 130 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.47 1cmzA13 ASN 131 H -0.06 -0.12 -0.86 -0.55 8.53 6.94 1cmzA13 ASN 131 HA 0.01 0.19 0.53 -0.75 4.76 4.74 1cmzA13 ASN 131 HB2 -0.29 -0.17 0.11 -0.04 2.88 2.48 1cmzA13 ASN 131 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 1cmzA13 ASN 131 HD21 0.03 0.06 -0.01 -0.04 7.03 7.08 1cmzA13 ASN 131 HD22 0.16 0.01 0.02 -0.04 7.74 7.89 1cmzA13 GLN 132 H -0.08 -0.23 0.21 -0.55 8.47 7.81 1cmzA13 GLN 132 HA -0.04 0.23 0.54 -0.75 4.36 4.34 1cmzA13 GLN 132 HB2 0.01 0.18 -0.24 -0.04 2.15 2.06 1cmzA13 GLN 132 HB3 0.06 -0.06 -0.03 -0.04 2.02 1.95 1cmzA13 GLN 132 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1cmzA13 GLN 132 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.29 1cmzA13 GLN 132 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 1cmzA13 GLN 132 HE22 -0.02 0.13 -0.05 -0.04 7.69 7.71 1cmzA13 HIS 133 H 0.04 -0.06 0.24 -0.55 8.41 8.09 1cmzA13 HIS 133 HA -0.00 0.24 0.63 -0.75 4.63 4.75 1cmzA13 HIS 133 HB2 -0.00 0.08 0.07 -0.04 3.26 3.37 1cmzA13 HIS 133 HB3 -0.01 0.09 0.14 -0.04 3.20 3.38 1cmzA13 HIS 133 HD2 -0.00 0.08 -0.05 -0.04 6.97 6.95 1cmzA13 HIS 133 HE1 -0.01 0.10 0.07 -0.04 7.75 7.87 1cmzA13 VAL 134 H -1.45 0.07 0.10 -0.55 8.24 6.41 1cmzA13 VAL 134 HA -0.09 0.12 0.51 -0.75 4.13 3.92 1cmzA13 VAL 134 HB -0.18 0.07 0.11 -0.04 2.12 2.09 1cmzA13 VAL 134 HG13 -0.56 0.01 0.02 -0.04 0.97 0.40 1cmzA13 VAL 134 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1cmzA13 VAL 135 H -0.21 -0.04 -0.73 -0.55 8.24 6.70 1cmzA13 VAL 135 HA -0.06 0.06 0.28 -0.75 4.13 3.66 1cmzA13 VAL 135 HB -0.06 0.15 -0.15 -0.04 2.12 2.02 1cmzA13 VAL 135 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.81 1cmzA13 VAL 135 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.60 1cmzA13 ASP 136 H -0.04 0.25 -0.72 -0.55 8.40 7.34 1cmzA13 ASP 136 HA 0.00 0.13 0.58 -0.75 4.63 4.59 1cmzA13 ASP 136 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 1cmzA13 ASP 136 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 1cmzA13 GLU 137 H -0.01 0.18 -0.00 -0.55 8.60 8.22 1cmzA13 GLU 137 HA 0.01 0.07 0.38 -0.75 4.29 4.00 1cmzA13 GLU 137 HB2 -0.01 0.00 0.20 -0.04 2.09 2.24 1cmzA13 GLU 137 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 1cmzA13 GLU 137 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 1cmzA13 GLU 137 HG3 0.01 0.03 0.17 -0.04 2.34 2.51 1cmzA13 LYS 138 H -0.01 0.43 -0.09 -0.55 8.42 8.19 1cmzA13 LYS 138 HA -0.00 0.01 0.42 -0.75 4.32 3.98 1cmzA13 LYS 138 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 1cmzA13 LYS 138 HB3 -0.01 0.08 0.02 -0.04 1.79 1.83 1cmzA13 LYS 138 HG2 -0.05 0.00 -0.08 -0.04 1.46 1.30 1cmzA13 LYS 138 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1cmzA13 LYS 138 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1cmzA13 LYS 138 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.54 1cmzA13 LYS 138 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1cmzA13 LYS 138 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1cmzA13 ALA 139 H 0.03 0.28 -0.45 -0.55 8.40 7.71 1cmzA13 ALA 139 HA 0.21 -0.07 0.34 -0.75 4.34 4.07 1cmzA13 ALA 139 HB3 0.09 0.10 0.17 -0.04 1.41 1.73 1cmzA13 ARG 140 H 0.06 0.42 -0.64 -0.55 8.46 7.75 1cmzA13 ARG 140 HA 0.14 0.04 0.53 -0.75 4.34 4.29 1cmzA13 ARG 140 HB2 0.04 0.23 0.22 -0.04 1.90 2.35 1cmzA13 ARG 140 HB3 0.07 -0.06 0.01 -0.04 1.80 1.77 1cmzA13 ARG 140 HG2 0.02 -0.02 0.00 -0.04 1.67 1.62 1cmzA13 ARG 140 HG3 0.02 0.11 0.01 -0.04 1.67 1.77 1cmzA13 ARG 140 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1cmzA13 ARG 140 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1cmzA13 LEU 141 H 0.04 0.34 0.06 -0.55 8.37 8.27 1cmzA13 LEU 141 HA 0.01 0.00 0.36 -0.75 4.35 3.98 1cmzA13 LEU 141 HB2 -0.01 0.13 0.23 -0.04 1.64 1.95 1cmzA13 LEU 141 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1cmzA13 LEU 141 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1cmzA13 LEU 141 HD13 -0.01 0.00 0.02 -0.04 0.93 0.89 1cmzA13 LEU 141 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 1cmzA13 ILE 142 H 0.01 0.37 -0.22 -0.55 8.25 7.86 1cmzA13 ILE 142 HA 0.08 0.01 0.34 -0.75 4.18 3.86 1cmzA13 ILE 142 HB -0.17 0.09 0.06 -0.04 1.89 1.84 1cmzA13 ILE 142 HG12 -0.45 -0.02 -0.07 -0.04 1.49 0.91 1cmzA13 ILE 142 HG13 -0.16 -0.05 -0.03 -0.04 1.21 0.93 1cmzA13 ILE 142 HG23 -0.49 -0.01 -0.12 -0.04 0.93 0.26 1cmzA13 ILE 142 HD13 -0.42 0.03 -0.10 -0.04 0.88 0.35 1cmzA13 TYR 143 H 0.28 0.36 -0.16 -0.55 8.29 8.23 1cmzA13 TYR 143 HA 0.22 -0.07 0.43 -0.75 4.56 4.39 1cmzA13 TYR 143 HB2 0.21 0.00 0.14 -0.04 3.06 3.38 1cmzA13 TYR 143 HB3 0.11 0.06 0.19 -0.04 2.98 3.30 1cmzA13 TYR 143 HD2 0.11 -0.00 -0.18 -0.04 7.15 7.04 1cmzA13 TYR 143 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1cmzA13 GLU 144 H 0.19 1.14 -0.06 -0.55 8.60 9.32 1cmzA13 GLU 144 HA 0.08 -0.01 0.40 -0.75 4.29 4.01 1cmzA13 GLU 144 HB2 0.11 -0.06 -0.03 -0.04 2.09 2.07 1cmzA13 GLU 144 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 1cmzA13 GLU 144 HG2 -0.01 0.04 -0.27 -0.04 2.34 2.06 1cmzA13 GLU 144 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 1cmzA13 ASP 145 H -0.05 0.79 0.10 -0.55 8.40 8.69 1cmzA13 ASP 145 HA -0.24 -0.02 0.32 -0.75 4.63 3.93 1cmzA13 ASP 145 HB2 -0.20 -0.07 0.10 -0.04 2.71 2.51 1cmzA13 ASP 145 HB3 -0.42 0.01 0.03 -0.04 2.70 2.28 1cmzA13 TYR 146 H -0.04 0.17 -0.77 -0.55 8.29 7.10 1cmzA13 TYR 146 HA -0.01 0.18 0.83 -0.75 4.56 4.80 1cmzA13 TYR 146 HB2 0.08 -0.05 0.14 -0.04 3.06 3.19 1cmzA13 TYR 146 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 1cmzA13 TYR 146 HD2 0.09 0.06 -0.00 -0.04 7.15 7.26 1cmzA13 TYR 146 HE2 0.08 -0.07 -0.08 -0.04 6.85 6.73 1cmzA13 VAL 147 H 0.10 0.06 0.14 -0.55 8.24 7.99 1cmzA13 VAL 147 HA -0.08 -0.06 0.37 -0.75 4.13 3.61 1cmzA13 VAL 147 HB -1.09 0.16 0.17 -0.04 2.12 1.31 1cmzA13 VAL 147 HG13 -0.18 -0.03 0.00 -0.04 0.97 0.72 1cmzA13 VAL 147 HG23 0.08 -0.03 0.09 -0.04 0.95 1.05 1cmzA13 SER 148 H -0.27 0.31 -0.35 -0.55 8.46 7.60 1cmzA13 SER 148 HA -0.09 -0.04 0.58 -0.75 4.49 4.18 1cmzA13 SER 148 HB2 -0.05 -0.10 0.08 -0.04 3.95 3.84 1cmzA13 SER 148 HB3 -0.05 0.29 0.12 -0.04 3.93 4.25 1cmzA13 ILE 149 H -0.01 -0.03 0.17 -0.55 8.25 7.83 1cmzA13 ILE 149 HA -0.01 0.15 0.56 -0.75 4.18 4.12 1cmzA13 ILE 149 HB -0.00 -0.05 0.06 -0.04 1.89 1.86 1cmzA13 ILE 149 HG12 0.01 -0.04 0.13 -0.04 1.49 1.54 1cmzA13 ILE 149 HG13 -0.00 0.03 -0.23 -0.04 1.21 0.96 1cmzA13 ILE 149 HG23 0.00 0.01 0.05 -0.04 0.93 0.94 1cmzA13 ILE 149 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 1cmzA13 LEU 150 H -0.01 0.02 0.17 -0.55 8.37 8.00 1cmzA13 LEU 150 HA -0.02 -0.03 0.40 -0.75 4.35 3.95 1cmzA13 LEU 150 HB2 -0.05 -0.12 0.00 -0.04 1.64 1.43 1cmzA13 LEU 150 HB3 -0.04 0.17 0.07 -0.04 1.64 1.80 1cmzA13 LEU 150 HG -0.03 -0.14 -0.07 -0.04 1.64 1.36 1cmzA13 LEU 150 HD13 -0.09 -0.04 -0.04 -0.04 0.93 0.72 1cmzA13 LEU 150 HD23 -0.08 0.03 -0.48 -0.04 0.89 0.31 1cmzA13 SER 151 H -0.01 0.28 0.24 -0.55 8.46 8.42 1cmzA13 SER 151 HA -0.01 0.04 0.43 -0.75 4.49 4.20 1cmzA13 SER 151 HB2 -0.01 0.01 -0.46 -0.04 3.95 3.44 1cmzA13 SER 151 HB3 -0.00 -0.15 0.01 -0.04 3.93 3.75 1cmzA13 PRO 152 HA -0.00 0.06 0.36 -0.51 4.44 4.35 1cmzA13 PRO 152 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 1cmzA13 PRO 152 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1cmzA13 PRO 152 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1cmzA13 PRO 152 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1cmzA13 PRO 152 HD2 -0.01 0.12 0.26 -0.04 3.68 4.01 1cmzA13 PRO 152 HD3 -0.01 0.12 0.19 -0.04 3.65 3.92 1cmzA13 LYS 153 H 0.01 0.00 -0.24 -0.55 8.42 7.64 1cmzA13 LYS 153 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 1cmzA13 LYS 153 HB2 0.08 -0.02 -0.06 -0.04 1.87 1.82 1cmzA13 LYS 153 HB3 0.04 -0.01 0.07 -0.04 1.79 1.84 1cmzA13 LYS 153 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1cmzA13 LYS 153 HG3 0.03 0.09 -0.03 -0.04 1.46 1.50 1cmzA13 LYS 153 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1cmzA13 LYS 153 HD3 0.06 0.03 -0.05 -0.04 1.68 1.68 1cmzA13 LYS 153 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1cmzA13 LYS 153 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1cmzA13 GLU 154 H 0.03 0.09 0.09 -0.55 8.60 8.26 1cmzA13 GLU 154 HA 0.13 0.05 0.52 -0.75 4.29 4.23 1cmzA13 GLU 154 HB2 0.03 0.21 -0.38 -0.04 2.09 1.90 1cmzA13 GLU 154 HB3 0.01 -0.09 0.02 -0.04 1.99 1.89 1cmzA13 GLU 154 HG2 0.06 0.15 0.07 -0.04 2.34 2.58 1cmzA13 GLU 154 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 1cmzA13 VAL 155 H -0.03 0.13 0.04 -0.55 8.24 7.82 1cmzA13 VAL 155 HA -0.14 -0.05 0.32 -0.75 4.13 3.51 1cmzA13 VAL 155 HB -0.44 0.03 -0.09 -0.04 2.12 1.58 1cmzA13 VAL 155 HG13 -0.58 -0.00 -0.05 -0.04 0.97 0.30 1cmzA13 VAL 155 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.46 1cmzA13 SER 156 H -0.10 0.04 0.16 -0.55 8.46 8.01 1cmzA13 SER 156 HA -0.05 0.14 0.58 -0.75 4.49 4.41 1cmzA13 SER 156 HB2 -0.05 -0.06 0.21 -0.04 3.95 4.01 1cmzA13 SER 156 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.85 1cmzA13 LEU 157 H -0.05 0.33 0.22 -0.55 8.37 8.32 1cmzA13 LEU 157 HA -0.04 0.06 0.76 -0.75 4.35 4.38 1cmzA13 LEU 157 HB2 -0.11 0.02 -0.31 -0.04 1.64 1.20 1cmzA13 LEU 157 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 1cmzA13 LEU 157 HG 0.00 -0.12 0.05 -0.04 1.64 1.53 1cmzA13 LEU 157 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1cmzA13 LEU 157 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 1cmzA13 ASP 158 H -0.00 0.08 0.12 -0.55 8.40 8.05 1cmzA13 ASP 158 HA -0.00 0.16 0.42 -0.75 4.63 4.45 1cmzA13 ASP 158 HB2 0.01 -0.05 0.14 -0.04 2.71 2.77 1cmzA13 ASP 158 HB3 0.01 -0.18 0.22 -0.04 2.70 2.70 1cmzA13 SER 159 H 0.01 0.15 0.21 -0.55 8.46 8.28 1cmzA13 SER 159 HA 0.01 0.26 0.73 -0.75 4.49 4.74 1cmzA13 SER 159 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1cmzA13 SER 159 HB3 0.01 0.09 0.09 -0.04 3.93 4.07 1cmzA13 ARG 160 H 0.01 0.03 0.01 -0.55 8.46 7.96 1cmzA13 ARG 160 HA 0.01 0.18 0.51 -0.75 4.34 4.29 1cmzA13 ARG 160 HB2 0.01 0.08 0.07 -0.04 1.90 2.02 1cmzA13 ARG 160 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1cmzA13 ARG 160 HG2 0.01 -0.26 0.08 -0.04 1.67 1.46 1cmzA13 ARG 160 HG3 0.01 0.07 -0.22 -0.04 1.67 1.48 1cmzA13 ARG 160 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1cmzA13 ARG 160 HD3 0.01 0.06 -0.00 -0.04 3.22 3.25 1cmzA13 VAL 161 H 0.02 0.08 -0.20 -0.55 8.24 7.59 1cmzA13 VAL 161 HA 0.02 0.08 0.43 -0.75 4.13 3.91 1cmzA13 VAL 161 HB 0.04 0.12 -0.10 -0.04 2.12 2.14 1cmzA13 VAL 161 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1cmzA13 VAL 161 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.93 1cmzA13 ARG 162 H 0.03 0.07 -0.65 -0.55 8.46 7.35 1cmzA13 ARG 162 HA 0.07 0.05 0.31 -0.75 4.34 4.03 1cmzA13 ARG 162 HB2 0.03 0.10 0.12 -0.04 1.90 2.11 1cmzA13 ARG 162 HB3 0.03 0.20 0.08 -0.04 1.80 2.07 1cmzA13 ARG 162 HG2 0.06 -0.02 -0.14 -0.04 1.67 1.54 1cmzA13 ARG 162 HG3 0.06 0.01 0.08 -0.04 1.67 1.78 1cmzA13 ARG 162 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1cmzA13 ARG 162 HD3 0.03 0.05 0.02 -0.04 3.22 3.27 1cmzA13 GLU 163 H 0.03 0.27 -0.57 -0.55 8.60 7.79 1cmzA13 GLU 163 HA 0.04 0.13 0.59 -0.75 4.29 4.29 1cmzA13 GLU 163 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1cmzA13 GLU 163 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 1cmzA13 GLU 163 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.11 1cmzA13 GLU 163 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1cmzA13 GLY 164 H 0.01 0.29 -0.00 -0.55 8.43 8.18 1cmzA13 GLY 164 HA2 -0.01 0.07 0.41 -0.51 4.01 3.96 1cmzA13 GLY 164 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1cmzA13 ILE 165 H 0.02 0.57 -0.21 -0.55 8.25 8.08 1cmzA13 ILE 165 HA -0.07 0.06 0.49 -0.75 4.18 3.90 1cmzA13 ILE 165 HB 0.12 0.11 0.03 -0.04 1.89 2.10 1cmzA13 ILE 165 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.39 1cmzA13 ILE 165 HG13 0.02 0.03 0.04 -0.04 1.21 1.27 1cmzA13 ILE 165 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1cmzA13 ILE 165 HD13 0.17 -0.02 -0.10 -0.04 0.88 0.89 1cmzA13 ASN 166 H 0.06 0.28 -0.33 -0.55 8.53 7.99 1cmzA13 ASN 166 HA -0.01 0.04 0.43 -0.75 4.76 4.47 1cmzA13 ASN 166 HB2 0.13 0.10 0.18 -0.04 2.88 3.24 1cmzA13 ASN 166 HB3 0.04 0.05 0.14 -0.04 2.79 2.98 1cmzA13 ASN 166 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1cmzA13 ASN 166 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 1cmzA13 LYS 167 H -0.01 0.22 -0.54 -0.55 8.42 7.54 1cmzA13 LYS 167 HA -0.02 0.13 0.76 -0.75 4.32 4.44 1cmzA13 LYS 167 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 1cmzA13 LYS 167 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1cmzA13 LYS 167 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1cmzA13 LYS 167 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1cmzA13 LYS 167 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.54 1cmzA13 LYS 167 HD3 -0.02 0.01 0.15 -0.04 1.68 1.78 1cmzA13 LYS 167 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1cmzA13 LYS 167 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1cmzA13 LYS 168 H -0.04 0.50 0.07 -0.55 8.42 8.39 1cmzA13 LYS 168 HA -0.05 0.12 0.56 -0.75 4.32 4.19 1cmzA13 LYS 168 HB2 -0.10 -0.02 0.14 -0.04 1.87 1.84 1cmzA13 LYS 168 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 1cmzA13 LYS 168 HG2 -0.05 -0.02 0.11 -0.04 1.46 1.46 1cmzA13 LYS 168 HG3 -0.07 -0.12 0.03 -0.04 1.46 1.25 1cmzA13 LYS 168 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 1cmzA13 LYS 168 HD3 -0.05 0.06 0.01 -0.04 1.68 1.66 1cmzA13 LYS 168 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1cmzA13 LYS 168 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.84 1cmzA13 MET 169 H -0.08 0.38 -0.23 -0.55 8.47 7.99 1cmzA13 MET 169 HA -0.11 -0.12 0.25 -0.75 4.52 3.78 1cmzA13 MET 169 HB2 -0.12 0.12 0.11 -0.04 2.15 2.21 1cmzA13 MET 169 HB3 -0.12 0.04 -0.08 -0.04 2.03 1.83 1cmzA13 MET 169 HG2 -0.11 -0.03 -0.21 -0.04 2.63 2.24 1cmzA13 MET 169 HG3 -0.08 -0.08 0.04 -0.04 2.56 2.40 1cmzA13 MET 169 HE3 -0.03 -0.00 -0.13 -0.04 2.10 1.89 1cmzA13 GLN 170 H -0.06 0.13 -0.91 -0.55 8.47 7.09 1cmzA13 GLN 170 HA -0.04 -0.07 0.45 -0.75 4.36 3.95 1cmzA13 GLN 170 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 1cmzA13 GLN 170 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.90 1cmzA13 GLN 170 HG2 -0.04 -0.06 -0.02 -0.04 2.40 2.24 1cmzA13 GLN 170 HG3 -0.05 0.05 -0.06 -0.04 2.39 2.29 1cmzA13 GLN 170 HE21 -0.03 0.04 0.02 -0.04 6.97 6.96 1cmzA13 GLN 170 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 1cmzA13 GLU 171 H -0.02 -0.00 0.18 -0.55 8.60 8.21 1cmzA13 GLU 171 HA -0.01 -0.08 0.41 -0.75 4.29 3.85 1cmzA13 GLU 171 HB2 -0.01 0.19 -0.10 -0.04 2.09 2.13 1cmzA13 GLU 171 HB3 -0.00 -0.02 0.19 -0.04 1.99 2.12 1cmzA13 GLU 171 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1cmzA13 GLU 171 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1cmzA13 PRO 172 HA -0.03 0.19 0.24 -0.51 4.44 4.33 1cmzA13 PRO 172 HB2 0.01 -0.18 0.09 -0.04 2.28 2.15 1cmzA13 PRO 172 HB3 -0.04 0.03 0.09 -0.04 2.02 2.05 1cmzA13 PRO 172 HG2 -0.00 -0.04 -0.05 -0.04 2.03 1.90 1cmzA13 PRO 172 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1cmzA13 PRO 172 HD2 -0.01 0.01 0.14 -0.04 3.68 3.77 1cmzA13 PRO 172 HD3 -0.02 0.14 0.17 -0.04 3.65 3.90 1cmzA13 SER 173 H 0.04 -0.08 0.09 -0.55 8.46 7.96 1cmzA13 SER 173 HA -0.04 0.15 0.35 -0.75 4.49 4.20 1cmzA13 SER 173 HB2 -0.02 0.26 0.10 -0.04 3.95 4.26 1cmzA13 SER 173 HB3 0.23 -0.03 -0.25 -0.04 3.93 3.84 1cmzA13 ALA 174 H 0.04 0.10 0.12 -0.55 8.40 8.11 1cmzA13 ALA 174 HA 0.08 0.04 0.42 -0.75 4.34 4.12 1cmzA13 ALA 174 HB3 -0.03 0.08 -0.03 -0.04 1.41 1.38 1cmzA13 HIS 175 H 0.08 1.09 -0.24 -0.55 8.41 8.79 1cmzA13 HIS 175 HA -0.01 0.07 0.53 -0.75 4.63 4.47 1cmzA13 HIS 175 HB2 -0.02 -0.06 0.17 -0.04 3.26 3.32 1cmzA13 HIS 175 HB3 -0.02 0.07 0.12 -0.04 3.20 3.33 1cmzA13 HIS 175 HD2 -0.05 -0.22 -0.50 -0.04 6.97 6.16 1cmzA13 HIS 175 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1cmzA13 THR 176 H 0.09 0.17 -1.31 -0.55 8.28 6.68 1cmzA13 THR 176 HA -0.21 0.21 0.48 -0.75 4.39 4.11 1cmzA13 THR 176 HB -0.56 0.00 -0.01 -0.04 4.32 3.72 1cmzA13 THR 176 HG23 -0.39 0.04 -0.14 -0.04 1.22 0.69 1cmzA13 PHE 177 H 0.08 0.27 -0.02 -0.55 8.34 8.12 1cmzA13 PHE 177 HA 0.05 0.15 0.59 -0.75 4.62 4.66 1cmzA13 PHE 177 HB2 -0.06 0.10 0.04 -0.04 3.15 3.18 1cmzA13 PHE 177 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 1cmzA13 PHE 177 HD2 0.05 0.03 0.03 -0.04 7.28 7.35 1cmzA13 PHE 177 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 1cmzA13 PHE 177 HZ 0.07 0.15 0.05 -0.04 7.32 7.55 1cmzA13 ASP 178 H 0.05 0.16 -0.63 -0.55 8.40 7.43 1cmzA13 ASP 178 HA 0.06 0.07 0.26 -0.75 4.63 4.26 1cmzA13 ASP 178 HB2 -0.02 0.13 0.01 -0.04 2.71 2.79 1cmzA13 ASP 178 HB3 0.02 0.03 -0.06 -0.04 2.70 2.64 1cmzA13 ASP 179 H 0.00 0.24 -0.26 -0.55 8.40 7.84 1cmzA13 ASP 179 HA 0.04 0.05 0.34 -0.75 4.63 4.30 1cmzA13 ASP 179 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1cmzA13 ASP 179 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1cmzA13 ALA 180 H 0.12 0.13 -0.40 -0.55 8.40 7.70 1cmzA13 ALA 180 HA 0.12 -0.01 0.49 -0.75 4.34 4.18 1cmzA13 ALA 180 HB3 0.30 0.02 0.08 -0.04 1.41 1.77 1cmzA13 GLN 181 H 0.22 1.21 0.11 -0.55 8.47 9.47 1cmzA13 GLN 181 HA 0.35 -0.00 0.35 -0.75 4.36 4.31 1cmzA13 GLN 181 HB2 0.12 0.02 -0.13 -0.04 2.15 2.12 1cmzA13 GLN 181 HB3 0.10 0.00 -0.08 -0.04 2.02 2.00 1cmzA13 GLN 181 HG2 -0.17 0.00 -0.02 -0.04 2.40 2.16 1cmzA13 GLN 181 HG3 0.09 -0.03 0.08 -0.04 2.39 2.49 1cmzA13 GLN 181 HE21 -0.10 -0.01 -0.05 -0.04 6.97 6.77 1cmzA13 GLN 181 HE22 0.20 0.11 -0.05 -0.04 7.69 7.91 1cmzA13 LEU 182 H 0.14 0.59 -0.54 -0.55 8.37 8.01 1cmzA13 LEU 182 HA 0.17 0.03 0.50 -0.75 4.35 4.29 1cmzA13 LEU 182 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 1cmzA13 LEU 182 HB3 0.08 0.12 0.18 -0.04 1.64 1.97 1cmzA13 LEU 182 HG 0.07 -0.00 -0.27 -0.04 1.64 1.40 1cmzA13 LEU 182 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.94 1cmzA13 LEU 182 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1cmzA13 GLN 183 H 0.10 0.55 0.10 -0.55 8.47 8.67 1cmzA13 GLN 183 HA 0.06 -0.00 0.37 -0.75 4.36 4.03 1cmzA13 GLN 183 HB2 0.05 0.01 0.20 -0.04 2.15 2.37 1cmzA13 GLN 183 HB3 0.05 0.07 0.19 -0.04 2.02 2.29 1cmzA13 GLN 183 HG2 0.01 0.05 -0.12 -0.04 2.40 2.31 1cmzA13 GLN 183 HG3 0.02 -0.01 0.09 -0.04 2.39 2.46 1cmzA13 GLN 183 HE21 0.00 -0.30 0.11 -0.04 6.97 6.75 1cmzA13 GLN 183 HE22 -0.00 0.16 0.03 -0.04 7.69 7.83 1cmzA13 ILE 184 H 0.13 0.55 -0.33 -0.55 8.25 8.06 1cmzA13 ILE 184 HA 0.03 0.05 0.52 -0.75 4.18 4.03 1cmzA13 ILE 184 HB 0.23 0.09 0.11 -0.04 1.89 2.28 1cmzA13 ILE 184 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 1cmzA13 ILE 184 HG13 -0.29 -0.02 -0.05 -0.04 1.21 0.82 1cmzA13 ILE 184 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.91 1cmzA13 ILE 184 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.72 1cmzA13 TYR 185 H 0.31 0.56 -0.02 -0.55 8.29 8.58 1cmzA13 TYR 185 HA 0.00 -0.05 0.37 -0.75 4.56 4.12 1cmzA13 TYR 185 HB2 0.22 0.07 0.21 -0.04 3.06 3.52 1cmzA13 TYR 185 HB3 0.06 0.10 0.16 -0.04 2.98 3.26 1cmzA13 TYR 185 HD2 -0.27 0.02 -0.04 -0.04 7.15 6.82 1cmzA13 TYR 185 HE2 -0.42 -0.01 -0.03 -0.04 6.85 6.35 1cmzA13 THR 186 H 0.09 0.39 -0.87 -0.55 8.28 7.34 1cmzA13 THR 186 HA -0.11 0.01 0.51 -0.75 4.39 4.05 1cmzA13 THR 186 HB 0.03 0.25 0.13 -0.04 4.32 4.68 1cmzA13 THR 186 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 1cmzA13 LEU 187 H 0.01 0.48 0.04 -0.55 8.37 8.35 1cmzA13 LEU 187 HA -0.00 0.01 0.46 -0.75 4.35 4.06 1cmzA13 LEU 187 HB2 0.01 0.13 0.34 -0.04 1.64 2.08 1cmzA13 LEU 187 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1cmzA13 LEU 187 HG -0.00 -0.00 0.09 -0.04 1.64 1.69 1cmzA13 LEU 187 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.92 1cmzA13 LEU 187 HD23 0.00 -0.03 0.05 -0.04 0.89 0.88 1cmzA13 MET 188 H -0.02 0.43 -0.15 -0.55 8.47 8.18 1cmzA13 MET 188 HA 0.10 -0.01 0.43 -0.75 4.52 4.29 1cmzA13 MET 188 HB2 -0.05 0.12 0.09 -0.04 2.15 2.26 1cmzA13 MET 188 HB3 0.30 -0.02 -0.04 -0.04 2.03 2.23 1cmzA13 MET 188 HG2 0.21 -0.00 -0.05 -0.04 2.63 2.74 1cmzA13 MET 188 HG3 0.09 -0.03 -0.02 -0.04 2.56 2.56 1cmzA13 MET 188 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 1cmzA13 HIS 189 H -0.14 0.39 -0.19 -0.55 8.41 7.92 1cmzA13 HIS 189 HA 0.04 -0.03 0.36 -0.75 4.63 4.24 1cmzA13 HIS 189 HB2 -0.69 0.05 0.16 -0.04 3.26 2.74 1cmzA13 HIS 189 HB3 -0.25 0.12 0.11 -0.04 3.20 3.14 1cmzA13 HIS 189 HD2 -0.19 -0.01 -0.02 -0.04 6.97 6.70 1cmzA13 HIS 189 HE1 -0.41 0.01 -0.00 -0.04 7.75 7.30 1cmzA13 ARG 190 H -0.02 0.40 -0.41 -0.55 8.46 7.88 1cmzA13 ARG 190 HA -0.15 0.10 0.73 -0.75 4.34 4.27 1cmzA13 ARG 190 HB2 -0.03 0.04 0.14 -0.04 1.90 2.02 1cmzA13 ARG 190 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.69 1cmzA13 ARG 190 HG2 -0.10 0.08 -0.00 -0.04 1.67 1.61 1cmzA13 ARG 190 HG3 -0.05 -0.05 -0.00 -0.04 1.67 1.52 1cmzA13 ARG 190 HD2 -0.11 -0.04 -0.03 -0.04 3.22 3.00 1cmzA13 ARG 190 HD3 -0.12 -0.01 0.02 -0.04 3.22 3.08 1cmzA13 ASP 191 H 0.03 0.68 0.21 -0.55 8.40 8.78 1cmzA13 ASP 191 HA 0.04 0.11 0.71 -0.75 4.63 4.74 1cmzA13 ASP 191 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1cmzA13 ASP 191 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77 1cmzA13 SER 192 H 0.14 0.48 0.20 -0.55 8.46 8.73 1cmzA13 SER 192 HA 0.16 0.11 0.75 -0.75 4.49 4.76 1cmzA13 SER 192 HB2 0.16 -0.05 0.02 -0.04 3.95 4.04 1cmzA13 SER 192 HB3 0.13 -0.04 0.05 -0.04 3.93 4.02 1cmzA13 TYR 193 H 0.30 0.43 -0.08 -0.55 8.29 8.39 1cmzA13 TYR 193 HA 0.18 -0.02 0.43 -0.75 4.56 4.39 1cmzA13 TYR 193 HB2 0.30 0.01 0.21 -0.04 3.06 3.53 1cmzA13 TYR 193 HB3 0.09 0.12 0.06 -0.04 2.98 3.21 1cmzA13 TYR 193 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.06 1cmzA13 TYR 193 HE2 -0.36 0.01 -0.05 -0.04 6.85 6.41 1cmzA13 PRO 194 HA 0.03 0.07 0.34 -0.51 4.44 4.36 1cmzA13 PRO 194 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 1cmzA13 PRO 194 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1cmzA13 PRO 194 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 1cmzA13 PRO 194 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1cmzA13 PRO 194 HD2 0.12 -0.07 -0.86 -0.04 3.68 2.84 1cmzA13 PRO 194 HD3 0.14 0.25 -0.09 -0.04 3.65 3.92 1cmzA13 ARG 195 H 0.05 0.20 -0.48 -0.55 8.46 7.68 1cmzA13 ARG 195 HA -0.04 0.15 0.61 -0.75 4.34 4.31 1cmzA13 ARG 195 HB2 0.03 -0.03 0.00 -0.04 1.90 1.86 1cmzA13 ARG 195 HB3 0.05 0.04 0.01 -0.04 1.80 1.86 1cmzA13 ARG 195 HG2 0.09 0.11 0.10 -0.04 1.67 1.92 1cmzA13 ARG 195 HG3 -0.03 -0.07 -0.24 -0.04 1.67 1.28 1cmzA13 ARG 195 HD2 0.34 -0.07 0.03 -0.04 3.22 3.48 1cmzA13 ARG 195 HD3 0.28 -0.05 -0.01 -0.04 3.22 3.39 1cmzA13 PHE 196 H 0.04 0.56 -0.08 -0.55 8.34 8.31 1cmzA13 PHE 196 HA -0.48 -0.07 0.40 -0.75 4.62 3.72 1cmzA13 PHE 196 HB2 -0.05 0.10 0.10 -0.04 3.15 3.26 1cmzA13 PHE 196 HB3 -0.32 0.05 0.12 -0.04 3.06 2.87 1cmzA13 PHE 196 HD2 -0.47 0.02 -0.09 -0.04 7.28 6.70 1cmzA13 PHE 196 HE2 0.04 0.01 -0.15 -0.04 7.38 7.24 1cmzA13 PHE 196 HZ 0.25 -0.01 -0.14 -0.04 7.32 7.38 1cmzA13 LEU 197 H -0.24 0.44 -0.23 -0.55 8.37 7.79 1cmzA13 LEU 197 HA -0.66 0.01 0.31 -0.75 4.35 3.25 1cmzA13 LEU 197 HB2 -0.22 0.11 0.00 -0.04 1.64 1.49 1cmzA13 LEU 197 HB3 -0.23 -0.03 0.01 -0.04 1.64 1.35 1cmzA13 LEU 197 HG -0.21 -0.01 0.02 -0.04 1.64 1.40 1cmzA13 LEU 197 HD13 -0.35 0.01 0.04 -0.04 0.93 0.59 1cmzA13 LEU 197 HD23 -0.65 0.05 0.00 -0.04 0.89 0.25 1cmzA13 SER 198 H -0.25 0.30 -1.08 -0.55 8.46 6.88 1cmzA13 SER 198 HA -0.14 0.11 0.77 -0.75 4.49 4.48 1cmzA13 SER 198 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 1cmzA13 SER 198 HB3 -0.07 -0.09 0.13 -0.04 3.93 3.86 1cmzA13 SER 199 H -0.38 0.45 0.04 -0.55 8.46 8.03 1cmzA13 SER 199 HA -0.12 0.11 0.55 -0.75 4.49 4.27 1cmzA13 SER 199 HB2 -0.51 -0.17 0.07 -0.04 3.95 3.30 1cmzA13 SER 199 HB3 -0.68 0.04 -0.01 -0.04 3.93 3.25 1cmzA13 PRO 200 HA -0.02 0.13 0.33 -0.51 4.44 4.37 1cmzA13 PRO 200 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 1cmzA13 PRO 200 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 1cmzA13 PRO 200 HG2 0.08 0.01 0.10 -0.04 2.03 2.17 1cmzA13 PRO 200 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1cmzA13 PRO 200 HD2 0.08 0.05 0.25 -0.04 3.68 4.02 1cmzA13 PRO 200 HD3 0.01 0.29 0.27 -0.04 3.65 4.18 1cmzA13 THR 201 H 0.03 0.15 -0.23 -0.55 8.28 7.68 1cmzA13 THR 201 HA 0.07 0.06 0.32 -0.75 4.39 4.08 1cmzA13 THR 201 HB 0.09 0.05 -0.02 -0.04 4.32 4.39 1cmzA13 THR 201 HG23 0.19 0.01 0.08 -0.04 1.22 1.46 1cmzA13 TYR 202 H -0.09 0.34 -0.70 -0.55 8.29 7.29 1cmzA13 TYR 202 HA -0.04 0.10 0.75 -0.75 4.56 4.61 1cmzA13 TYR 202 HB2 -0.95 -0.07 -0.05 -0.04 3.06 1.94 1cmzA13 TYR 202 HB3 -0.53 0.25 0.03 -0.04 2.98 2.69 1cmzA13 TYR 202 HD2 -0.04 0.02 -0.28 -0.04 7.15 6.81 1cmzA13 TYR 202 HE2 0.08 0.02 -0.07 -0.04 6.85 6.84 1cmzA13 ARG 203 H -0.00 0.31 0.00 -0.55 8.46 8.22 1cmzA13 ARG 203 HA -0.03 0.09 0.69 -0.75 4.34 4.33 1cmzA13 ARG 203 HB2 -0.01 -0.00 0.02 -0.04 1.90 1.87 1cmzA13 ARG 203 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 1cmzA13 ARG 203 HG2 0.14 -0.01 -0.11 -0.04 1.67 1.64 1cmzA13 ARG 203 HG3 0.03 0.12 -0.15 -0.04 1.67 1.62 1cmzA13 ARG 203 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1cmzA13 ARG 203 HD3 -0.02 0.09 0.00 -0.04 3.22 3.24 1cmzA13 ALA 204 H -0.05 0.13 -0.70 -0.55 8.40 7.23 1cmzA13 ALA 204 HA -0.02 0.11 0.58 -0.75 4.34 4.26 1cmzA13 ALA 204 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 1cmzA13 LEU 205 H -0.11 0.17 -0.26 -0.55 8.37 7.63 1cmzA13 LEU 205 HA -0.06 0.19 0.75 -0.75 4.35 4.48 1cmzA13 LEU 205 HB2 -0.13 -0.00 -0.05 -0.04 1.64 1.41 1cmzA13 LEU 205 HB3 -0.08 0.02 0.11 -0.04 1.64 1.65 1cmzA13 LEU 205 HG -0.02 -0.05 -0.40 -0.04 1.64 1.13 1cmzA13 LEU 205 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1cmzA13 LEU 205 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1cmzA13 LEU 206 H -0.11 0.05 -0.57 -0.55 8.37 7.20 1cmzA13 LEU 206 HA -0.13 0.12 0.45 -0.75 4.35 4.03 1cmzA13 LEU 206 HB2 -0.21 0.19 0.09 -0.04 1.64 1.67 1cmzA13 LEU 206 HB3 -0.06 0.05 0.06 -0.04 1.64 1.66 1cmzA13 LEU 206 HG 0.02 0.03 -0.00 -0.04 1.64 1.64 1cmzA13 LEU 206 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1cmzA13 LEU 206 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.67