============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 7 0.900 12.623 8.686 15.558 -99.200 -91.000 PHE 19 1.000 -3.206 12.302 1.659 -99.200 -91.000 HIS 27 0.900 8.886 -10.262 2.279 -99.200 -91.000 TRP 28 1.040 1.904 -8.593 0.410 -99.200 -91.000 TRP6 28 1.020 1.854 -8.476 -1.986 -99.200 -91.000 PHE 38 1.000 -1.681 1.437 2.337 -99.200 -91.000 TYR 62 0.840 0.027 -3.911 -16.820 -99.200 -91.000 PHE 80 1.000 -5.727 1.666 1.067 -99.200 -91.000 PHE 85 1.000 -0.689 -4.578 -2.800 -99.200 -91.000 PHE 95 1.000 5.062 -2.763 -7.898 -99.200 -91.000 PHE 102 1.000 -9.126 12.915 -7.530 -99.200 -91.000 TYR 111 0.840 6.388 2.073 -0.625 -99.200 -91.000 HIS 112 0.900 7.333 6.278 -6.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmoA16 VAL 52 H 0.02 0.05 0.05 -0.55 8.24 7.81 1cmoA16 VAL 52 HA 0.01 -0.12 0.24 -0.75 4.13 3.51 1cmoA16 VAL 52 HB 0.01 0.12 0.13 -0.04 2.12 2.34 1cmoA16 VAL 52 HG13 0.01 -0.06 0.01 -0.04 0.97 0.88 1cmoA16 VAL 52 HG23 0.02 0.00 0.04 -0.04 0.95 0.98 1cmoA16 GLU 53 H 0.00 0.09 0.09 -0.55 8.60 8.24 1cmoA16 GLU 53 HA 0.00 0.11 0.34 -0.75 4.29 3.99 1cmoA16 GLU 53 HB2 0.00 -0.01 0.12 -0.04 2.09 2.15 1cmoA16 GLU 53 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1cmoA16 GLU 53 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.29 1cmoA16 GLU 53 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1cmoA16 VAL 54 H 0.00 -0.08 -0.31 -0.55 8.24 7.30 1cmoA16 VAL 54 HA -0.00 0.07 0.42 -0.75 4.13 3.86 1cmoA16 VAL 54 HB 0.00 -0.10 0.08 -0.04 2.12 2.06 1cmoA16 VAL 54 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 1cmoA16 VAL 54 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1cmoA16 LEU 55 H -0.00 -0.03 -0.09 -0.55 8.37 7.70 1cmoA16 LEU 55 HA -0.01 0.21 0.78 -0.75 4.35 4.58 1cmoA16 LEU 55 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.54 1cmoA16 LEU 55 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 1cmoA16 LEU 55 HG 0.00 -0.04 0.07 -0.04 1.64 1.64 1cmoA16 LEU 55 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1cmoA16 LEU 55 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1cmoA16 ALA 56 H -0.03 0.13 -0.01 -0.55 8.40 7.94 1cmoA16 ALA 56 HA -0.02 0.13 0.59 -0.75 4.34 4.29 1cmoA16 ALA 56 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1cmoA16 ASP 57 H -0.09 0.06 -0.03 -0.55 8.40 7.79 1cmoA16 ASP 57 HA -0.11 0.19 0.59 -0.75 4.63 4.54 1cmoA16 ASP 57 HB2 -0.40 -0.11 0.21 -0.04 2.71 2.37 1cmoA16 ASP 57 HB3 -0.46 0.09 0.07 -0.04 2.70 2.35 1cmoA16 HIS 58 H -0.54 0.00 0.12 -0.55 8.41 7.44 1cmoA16 HIS 58 HA 0.01 0.13 0.47 -0.75 4.63 4.49 1cmoA16 HIS 58 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 1cmoA16 HIS 58 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 1cmoA16 HIS 58 HD2 0.01 -0.01 0.06 -0.04 6.97 6.98 1cmoA16 HIS 58 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 1cmoA16 PRO 59 HA 0.05 0.02 0.33 -0.51 4.44 4.33 1cmoA16 PRO 59 HB2 0.01 0.08 -0.10 -0.04 2.28 2.23 1cmoA16 PRO 59 HB3 0.03 -0.00 0.04 -0.04 2.02 2.04 1cmoA16 PRO 59 HG2 0.02 0.13 -0.01 -0.04 2.03 2.13 1cmoA16 PRO 59 HG3 0.06 -0.00 0.02 -0.04 2.03 2.06 1cmoA16 PRO 59 HD2 -0.02 -0.08 -0.32 -0.04 3.68 3.21 1cmoA16 PRO 59 HD3 0.09 -0.02 0.11 -0.04 3.65 3.79 1cmoA16 GLY 60 H 0.00 0.09 -0.76 -0.55 8.43 7.22 1cmoA16 GLY 60 HA2 0.01 0.12 0.77 -0.51 4.01 4.40 1cmoA16 GLY 60 HA3 0.00 0.00 0.20 -0.51 4.01 3.71 1cmoA16 GLU 61 H 0.01 0.08 0.13 -0.55 8.60 8.28 1cmoA16 GLU 61 HA 0.02 0.15 0.94 -0.75 4.29 4.64 1cmoA16 GLU 61 HB2 0.02 -0.02 0.28 -0.04 2.09 2.32 1cmoA16 GLU 61 HB3 0.02 -0.04 0.14 -0.04 1.99 2.08 1cmoA16 GLU 61 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 1cmoA16 GLU 61 HG3 0.02 -0.05 -0.21 -0.04 2.34 2.07 1cmoA16 LEU 62 H 0.01 0.23 0.18 -0.55 8.37 8.24 1cmoA16 LEU 62 HA 0.02 0.27 0.75 -0.75 4.35 4.63 1cmoA16 LEU 62 HB2 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1cmoA16 LEU 62 HB3 0.00 -0.05 -0.08 -0.04 1.64 1.47 1cmoA16 LEU 62 HG -0.00 0.18 -0.24 -0.04 1.64 1.53 1cmoA16 LEU 62 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.58 1cmoA16 LEU 62 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.69 1cmoA16 VAL 63 H 0.03 0.14 0.14 -0.55 8.24 7.99 1cmoA16 VAL 63 HA 0.05 0.14 0.91 -0.75 4.13 4.47 1cmoA16 VAL 63 HB 0.05 -0.34 0.17 -0.04 2.12 1.96 1cmoA16 VAL 63 HG13 0.12 0.04 -0.10 -0.04 0.97 0.99 1cmoA16 VAL 63 HG23 0.01 0.09 -0.24 -0.04 0.95 0.77 1cmoA16 ARG 64 H 0.05 0.13 0.15 -0.55 8.46 8.24 1cmoA16 ARG 64 HA 0.04 0.10 0.57 -0.75 4.34 4.30 1cmoA16 ARG 64 HB2 0.04 -0.05 0.15 -0.04 1.90 2.00 1cmoA16 ARG 64 HB3 0.03 0.09 0.02 -0.04 1.80 1.90 1cmoA16 ARG 64 HG2 0.02 0.04 -0.04 -0.04 1.67 1.65 1cmoA16 ARG 64 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1cmoA16 ARG 64 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1cmoA16 ARG 64 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1cmoA16 THR 65 H 0.06 0.26 0.28 -0.55 8.28 8.33 1cmoA16 THR 65 HA 0.05 0.19 0.96 -0.75 4.39 4.84 1cmoA16 THR 65 HB 0.08 -0.30 0.32 -0.04 4.32 4.37 1cmoA16 THR 65 HG23 0.11 0.02 -0.17 -0.04 1.22 1.14 1cmoA16 ASP 66 H 0.04 0.04 0.28 -0.55 8.40 8.22 1cmoA16 ASP 66 HA 0.03 0.08 0.44 -0.75 4.63 4.43 1cmoA16 ASP 66 HB2 0.04 -0.04 0.18 -0.04 2.71 2.85 1cmoA16 ASP 66 HB3 0.02 0.05 0.08 -0.04 2.70 2.82 1cmoA16 SER 67 H 0.04 -0.08 -0.12 -0.55 8.46 7.75 1cmoA16 SER 67 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1cmoA16 SER 67 HB2 -0.07 0.04 0.16 -0.04 3.95 4.04 1cmoA16 SER 67 HB3 0.06 -0.02 0.12 -0.04 3.93 4.05 1cmoA16 PRO 68 HA 0.03 0.16 0.44 -0.51 4.44 4.57 1cmoA16 PRO 68 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1cmoA16 PRO 68 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 1cmoA16 PRO 68 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 1cmoA16 PRO 68 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1cmoA16 PRO 68 HD2 0.01 0.02 0.28 -0.04 3.68 3.94 1cmoA16 PRO 68 HD3 0.01 0.21 0.28 -0.04 3.65 4.10 1cmoA16 ASN 69 H 0.11 -0.05 -0.24 -0.55 8.53 7.80 1cmoA16 ASN 69 HA 0.06 0.24 0.69 -0.75 4.76 4.99 1cmoA16 ASN 69 HB2 0.13 -0.01 -0.10 -0.04 2.88 2.86 1cmoA16 ASN 69 HB3 0.07 -0.28 0.05 -0.04 2.79 2.59 1cmoA16 ASN 69 HD21 0.05 -0.08 -0.16 -0.04 7.03 6.80 1cmoA16 ASN 69 HD22 0.03 0.04 -0.15 -0.04 7.74 7.62 1cmoA16 PHE 70 H 0.24 -0.03 -0.06 -0.55 8.34 7.93 1cmoA16 PHE 70 HA 0.01 0.22 0.81 -0.75 4.62 4.91 1cmoA16 PHE 70 HB2 0.00 -0.11 0.03 -0.04 3.15 3.04 1cmoA16 PHE 70 HB3 0.02 -0.00 -0.11 -0.04 3.06 2.93 1cmoA16 PHE 70 HD2 0.01 -0.07 -0.20 -0.04 7.28 6.97 1cmoA16 PHE 70 HE2 -0.02 0.00 -0.16 -0.04 7.38 7.16 1cmoA16 PHE 70 HZ -0.04 0.01 -0.14 -0.04 7.32 7.10 1cmoA16 LEU 71 H -0.14 0.66 0.37 -0.55 8.37 8.71 1cmoA16 LEU 71 HA 0.07 0.25 0.84 -0.75 4.35 4.75 1cmoA16 LEU 71 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1cmoA16 LEU 71 HB3 0.02 -0.20 0.10 -0.04 1.64 1.52 1cmoA16 LEU 71 HG 0.05 0.17 -0.13 -0.04 1.64 1.69 1cmoA16 LEU 71 HD13 0.02 -0.00 -0.47 -0.04 0.93 0.44 1cmoA16 LEU 71 HD23 0.02 -0.04 -0.35 -0.04 0.89 0.47 1cmoA16 CYS 72 H 0.05 0.22 0.22 -0.55 8.50 8.44 1cmoA16 CYS 72 HA 0.16 0.14 0.97 -0.75 4.58 5.09 1cmoA16 CYS 72 HB2 -0.01 0.03 0.06 -0.04 2.97 3.01 1cmoA16 CYS 72 HB3 0.12 0.02 0.02 -0.04 2.97 3.09 1cmoA16 SER 73 H 0.12 0.60 0.37 -0.55 8.46 9.01 1cmoA16 SER 73 HA 0.03 0.21 0.52 -0.75 4.49 4.49 1cmoA16 SER 73 HB2 0.08 -0.17 0.23 -0.04 3.95 4.05 1cmoA16 SER 73 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1cmoA16 VAL 74 H 0.12 -0.00 -0.08 -0.55 8.24 7.73 1cmoA16 VAL 74 HA 0.03 0.20 0.82 -0.75 4.13 4.42 1cmoA16 VAL 74 HB 0.03 0.03 -0.03 -0.04 2.12 2.10 1cmoA16 VAL 74 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 1cmoA16 VAL 74 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1cmoA16 LEU 75 H 0.01 0.18 -0.01 -0.55 8.37 8.00 1cmoA16 LEU 75 HA -0.07 0.20 0.73 -0.75 4.35 4.46 1cmoA16 LEU 75 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 1cmoA16 LEU 75 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 1cmoA16 LEU 75 HG 0.03 -0.06 0.18 -0.04 1.64 1.74 1cmoA16 LEU 75 HD13 0.04 -0.00 0.06 -0.04 0.93 0.99 1cmoA16 LEU 75 HD23 0.03 0.04 -0.09 -0.04 0.89 0.83 1cmoA16 PRO 76 HA 0.02 0.08 0.38 -0.51 4.44 4.42 1cmoA16 PRO 76 HB2 0.01 -0.01 -0.11 -0.04 2.28 2.14 1cmoA16 PRO 76 HB3 -0.05 0.02 -0.10 -0.04 2.02 1.86 1cmoA16 PRO 76 HG2 -0.22 0.03 -0.01 -0.04 2.03 1.79 1cmoA16 PRO 76 HG3 -0.33 0.02 -0.07 -0.04 2.03 1.61 1cmoA16 PRO 76 HD2 -0.31 0.09 0.05 -0.04 3.68 3.47 1cmoA16 PRO 76 HD3 -0.23 0.28 -0.20 -0.04 3.65 3.45 1cmoA16 THR 77 H 0.07 0.36 0.16 -0.55 8.28 8.32 1cmoA16 THR 77 HA 0.11 0.05 0.33 -0.75 4.39 4.12 1cmoA16 THR 77 HB 0.06 -0.01 0.05 -0.04 4.32 4.38 1cmoA16 THR 77 HG23 0.06 0.04 0.04 -0.04 1.22 1.31 1cmoA16 HIS 78 H 0.14 0.06 -0.32 -0.55 8.41 7.74 1cmoA16 HIS 78 HA 0.02 0.18 0.66 -0.75 4.63 4.74 1cmoA16 HIS 78 HB2 -0.00 0.04 -0.16 -0.04 3.26 3.09 1cmoA16 HIS 78 HB3 0.00 -0.07 0.03 -0.04 3.20 3.12 1cmoA16 HIS 78 HD2 -0.03 -0.04 -0.06 -0.04 6.97 6.79 1cmoA16 HIS 78 HE1 -0.20 -0.21 0.02 -0.04 7.75 7.32 1cmoA16 TRP 79 H 0.35 0.23 -0.11 -0.55 7.97 7.89 1cmoA16 TRP 79 HA -0.15 0.15 0.83 -0.75 4.62 4.70 1cmoA16 TRP 79 HB2 -0.15 0.03 -0.06 -0.04 3.23 3.00 1cmoA16 TRP 79 HB3 -0.17 -0.01 0.03 -0.04 3.23 3.04 1cmoA16 TRP 79 HD1 -0.08 0.05 -0.21 -0.04 7.22 6.94 1cmoA16 TRP 79 HE1 -0.01 0.13 -0.11 -0.04 10.20 10.18 1cmoA16 TRP 79 HE3 -0.33 -0.01 0.00 -0.04 7.59 7.21 1cmoA16 TRP 79 HZ2 0.07 0.04 -0.01 -0.04 7.44 7.50 1cmoA16 TRP 79 HZ3 -0.25 -0.01 -0.02 -0.04 7.13 6.82 1cmoA16 TRP 79 HH2 0.06 0.10 0.01 -0.04 7.19 7.32 1cmoA16 ARG 80 H -0.29 0.21 0.03 -0.55 8.46 7.86 1cmoA16 ARG 80 HA -0.59 0.14 0.89 -0.75 4.34 4.03 1cmoA16 ARG 80 HB2 -0.24 -0.01 0.02 -0.04 1.90 1.62 1cmoA16 ARG 80 HB3 -0.48 0.03 0.00 -0.04 1.80 1.31 1cmoA16 ARG 80 HG2 -0.36 -0.01 0.10 -0.04 1.67 1.36 1cmoA16 ARG 80 HG3 -0.17 -0.00 0.18 -0.04 1.67 1.64 1cmoA16 ARG 80 HD2 -0.14 0.00 0.02 -0.04 3.22 3.06 1cmoA16 ARG 80 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 1cmoA16 SER 81 H -0.97 0.22 0.07 -0.55 8.46 7.24 1cmoA16 SER 81 HA 0.02 0.25 0.82 -0.75 4.49 4.84 1cmoA16 SER 81 HB2 -0.51 -0.05 0.11 -0.04 3.95 3.45 1cmoA16 SER 81 HB3 0.12 0.12 0.02 -0.04 3.93 4.14 1cmoA16 ASN 82 H -0.03 0.25 0.16 -0.55 8.53 8.37 1cmoA16 ASN 82 HA -0.06 -0.03 0.44 -0.75 4.76 4.35 1cmoA16 ASN 82 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 1cmoA16 ASN 82 HB3 0.00 -0.03 0.07 -0.04 2.79 2.78 1cmoA16 ASN 82 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 1cmoA16 ASN 82 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1cmoA16 LYS 83 H 0.04 0.02 -0.22 -0.55 8.42 7.71 1cmoA16 LYS 83 HA 0.03 0.24 0.58 -0.75 4.32 4.42 1cmoA16 LYS 83 HB2 0.04 -0.00 -0.02 -0.04 1.87 1.85 1cmoA16 LYS 83 HB3 0.04 -0.05 0.16 -0.04 1.79 1.89 1cmoA16 LYS 83 HG2 0.01 0.23 -0.03 -0.04 1.46 1.63 1cmoA16 LYS 83 HG3 0.01 -0.12 -0.54 -0.04 1.46 0.76 1cmoA16 LYS 83 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1cmoA16 LYS 83 HD3 0.01 0.05 -0.04 -0.04 1.68 1.65 1cmoA16 LYS 83 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1cmoA16 LYS 83 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1cmoA16 THR 84 H 0.06 0.17 0.04 -0.55 8.28 8.00 1cmoA16 THR 84 HA 0.12 0.12 0.43 -0.75 4.39 4.31 1cmoA16 THR 84 HB 0.06 0.01 0.16 -0.04 4.32 4.51 1cmoA16 THR 84 HG23 0.07 0.01 0.08 -0.04 1.22 1.33 1cmoA16 LEU 85 H 0.14 0.62 -1.01 -0.55 8.37 7.57 1cmoA16 LEU 85 HA 0.11 0.22 0.81 -0.75 4.35 4.74 1cmoA16 LEU 85 HB2 0.10 -0.17 0.19 -0.04 1.64 1.72 1cmoA16 LEU 85 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 1cmoA16 LEU 85 HG 0.06 -0.22 -0.35 -0.04 1.64 1.09 1cmoA16 LEU 85 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1cmoA16 LEU 85 HD23 0.06 0.08 -0.22 -0.04 0.89 0.76 1cmoA16 PRO 86 HA 0.49 0.05 0.47 -0.51 4.44 4.94 1cmoA16 PRO 86 HB2 0.11 0.15 0.16 -0.04 2.28 2.65 1cmoA16 PRO 86 HB3 0.24 -0.20 0.14 -0.04 2.02 2.17 1cmoA16 PRO 86 HG2 0.09 0.02 -0.25 -0.04 2.03 1.85 1cmoA16 PRO 86 HG3 0.09 -0.01 -0.25 -0.04 2.03 1.82 1cmoA16 PRO 86 HD2 0.11 0.08 0.06 -0.04 3.68 3.89 1cmoA16 PRO 86 HD3 0.14 0.12 -0.46 -0.04 3.65 3.42 1cmoA16 ILE 87 H -0.09 0.15 0.14 -0.55 8.25 7.91 1cmoA16 ILE 87 HA 0.09 0.18 0.83 -0.75 4.18 4.53 1cmoA16 ILE 87 HB 0.06 0.02 -0.00 -0.04 1.89 1.93 1cmoA16 ILE 87 HG12 -0.55 -0.06 0.01 -0.04 1.49 0.85 1cmoA16 ILE 87 HG13 -0.08 0.00 -0.22 -0.04 1.21 0.86 1cmoA16 ILE 87 HG23 0.21 -0.00 -0.19 -0.04 0.93 0.90 1cmoA16 ILE 87 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.67 1cmoA16 ALA 88 H 0.10 0.18 0.15 -0.55 8.40 8.28 1cmoA16 ALA 88 HA 0.24 0.13 0.95 -0.75 4.34 4.90 1cmoA16 ALA 88 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1cmoA16 PHE 89 H 0.46 0.17 0.19 -0.55 8.34 8.61 1cmoA16 PHE 89 HA 0.06 0.20 0.88 -0.75 4.62 5.00 1cmoA16 PHE 89 HB2 0.04 -0.10 0.14 -0.04 3.15 3.20 1cmoA16 PHE 89 HB3 0.03 0.03 -0.13 -0.04 3.06 2.95 1cmoA16 PHE 89 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.22 1cmoA16 PHE 89 HE2 -0.28 0.00 -0.15 -0.04 7.38 6.92 1cmoA16 PHE 89 HZ -0.20 -0.00 -0.15 -0.04 7.32 6.92 1cmoA16 LYS 90 H 0.14 0.11 0.25 -0.55 8.42 8.36 1cmoA16 LYS 90 HA -0.45 0.25 1.02 -0.75 4.32 4.39 1cmoA16 LYS 90 HB2 -0.18 0.15 0.16 -0.04 1.87 1.97 1cmoA16 LYS 90 HB3 -0.14 -0.03 -0.03 -0.04 1.79 1.55 1cmoA16 LYS 90 HG2 0.00 -0.11 0.15 -0.04 1.46 1.46 1cmoA16 LYS 90 HG3 -0.05 -0.01 -0.15 -0.04 1.46 1.21 1cmoA16 LYS 90 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.54 1cmoA16 LYS 90 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 1cmoA16 LYS 90 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 1cmoA16 LYS 90 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1cmoA16 VAL 91 H -0.28 0.31 0.23 -0.55 8.24 7.95 1cmoA16 VAL 91 HA -0.01 0.18 1.03 -0.75 4.13 4.57 1cmoA16 VAL 91 HB -0.21 -0.08 0.08 -0.04 2.12 1.87 1cmoA16 VAL 91 HG13 -0.27 0.03 -0.19 -0.04 0.97 0.50 1cmoA16 VAL 91 HG23 0.09 0.00 -0.19 -0.04 0.95 0.81 1cmoA16 VAL 92 H -0.12 0.68 0.37 -0.55 8.24 8.62 1cmoA16 VAL 92 HA -0.17 0.19 0.93 -0.75 4.13 4.33 1cmoA16 VAL 92 HB -0.08 -0.02 0.08 -0.04 2.12 2.06 1cmoA16 VAL 92 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 1cmoA16 VAL 92 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 1cmoA16 ALA 93 H -0.20 0.49 0.27 -0.55 8.40 8.40 1cmoA16 ALA 93 HA -0.24 0.33 1.02 -0.75 4.34 4.70 1cmoA16 ALA 93 HB3 -0.37 -0.02 0.00 -0.04 1.41 0.98 1cmoA16 LEU 94 H -0.01 0.58 0.22 -0.55 8.37 8.62 1cmoA16 LEU 94 HA -0.02 0.12 0.61 -0.75 4.35 4.32 1cmoA16 LEU 94 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1cmoA16 LEU 94 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.74 1cmoA16 LEU 94 HG -0.02 0.12 0.02 -0.04 1.64 1.72 1cmoA16 LEU 94 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1cmoA16 LEU 94 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.67 1cmoA16 GLY 95 H 0.06 -0.06 -0.56 -0.55 8.43 7.32 1cmoA16 GLY 95 HA2 0.04 0.14 0.52 -0.51 4.01 4.20 1cmoA16 GLY 95 HA3 0.08 -0.00 0.19 -0.51 4.01 3.77 1cmoA16 ASP 96 H 0.04 0.12 0.07 -0.55 8.40 8.08 1cmoA16 ASP 96 HA 0.02 0.11 0.56 -0.75 4.63 4.57 1cmoA16 ASP 96 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1cmoA16 ASP 96 HB3 0.02 -0.01 0.22 -0.04 2.70 2.89 1cmoA16 VAL 97 H 0.02 0.24 0.00 -0.55 8.24 7.96 1cmoA16 VAL 97 HA 0.03 -0.02 0.45 -0.75 4.13 3.83 1cmoA16 VAL 97 HB 0.08 0.09 -0.31 -0.04 2.12 1.94 1cmoA16 VAL 97 HG13 0.07 0.03 -0.15 -0.04 0.97 0.89 1cmoA16 VAL 97 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 1cmoA16 PRO 98 HA -0.01 0.00 0.42 -0.51 4.44 4.34 1cmoA16 PRO 98 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 1cmoA16 PRO 98 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 1cmoA16 PRO 98 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 1cmoA16 PRO 98 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1cmoA16 PRO 98 HD2 0.01 0.07 0.07 -0.04 3.68 3.79 1cmoA16 PRO 98 HD3 0.01 0.01 0.07 -0.04 3.65 3.70 1cmoA16 ASP 99 H 0.01 -0.05 -0.15 -0.55 8.40 7.67 1cmoA16 ASP 99 HA 0.00 0.08 0.46 -0.75 4.63 4.42 1cmoA16 ASP 99 HB2 0.01 -0.03 0.12 -0.04 2.71 2.76 1cmoA16 ASP 99 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 1cmoA16 GLY 100 H 0.00 0.01 0.12 -0.55 8.43 8.02 1cmoA16 GLY 100 HA2 -0.00 0.52 0.73 -0.51 4.01 4.74 1cmoA16 GLY 100 HA3 -0.00 -0.09 0.37 -0.51 4.01 3.78 1cmoA16 THR 101 H 0.01 0.37 0.15 -0.55 8.28 8.27 1cmoA16 THR 101 HA 0.05 0.19 0.78 -0.75 4.39 4.65 1cmoA16 THR 101 HB 0.05 -0.00 -0.21 -0.04 4.32 4.11 1cmoA16 THR 101 HG23 0.05 0.04 -0.17 -0.04 1.22 1.09 1cmoA16 LEU 102 H 0.11 0.14 0.12 -0.55 8.37 8.19 1cmoA16 LEU 102 HA 0.04 0.24 0.94 -0.75 4.35 4.82 1cmoA16 LEU 102 HB2 0.08 0.01 -0.08 -0.04 1.64 1.62 1cmoA16 LEU 102 HB3 0.19 -0.05 0.06 -0.04 1.64 1.80 1cmoA16 LEU 102 HG 0.09 0.08 -0.25 -0.04 1.64 1.51 1cmoA16 LEU 102 HD13 0.03 0.05 -0.30 -0.04 0.93 0.67 1cmoA16 LEU 102 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1cmoA16 VAL 103 H 0.04 0.60 0.26 -0.55 8.24 8.59 1cmoA16 VAL 103 HA 0.04 0.17 0.91 -0.75 4.13 4.50 1cmoA16 VAL 103 HB 0.06 0.01 0.11 -0.04 2.12 2.25 1cmoA16 VAL 103 HG13 0.18 -0.00 -0.16 -0.04 0.97 0.94 1cmoA16 VAL 103 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.72 1cmoA16 THR 104 H 0.03 0.35 0.28 -0.55 8.28 8.39 1cmoA16 THR 104 HA 0.08 0.19 0.87 -0.75 4.39 4.77 1cmoA16 THR 104 HB 0.08 -0.01 0.04 -0.04 4.32 4.39 1cmoA16 THR 104 HG23 0.17 0.03 -0.13 -0.04 1.22 1.25 1cmoA16 VAL 105 H 0.02 0.18 0.16 -0.55 8.24 8.05 1cmoA16 VAL 105 HA 0.02 0.37 0.98 -0.75 4.13 4.75 1cmoA16 VAL 105 HB 0.04 0.02 -0.18 -0.04 2.12 1.95 1cmoA16 VAL 105 HG13 -0.19 0.02 -0.04 -0.04 0.97 0.72 1cmoA16 VAL 105 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1cmoA16 MET 106 H -0.00 0.24 0.31 -0.55 8.47 8.47 1cmoA16 MET 106 HA -0.03 0.17 0.73 -0.75 4.52 4.64 1cmoA16 MET 106 HB2 0.01 -0.04 0.16 -0.04 2.15 2.24 1cmoA16 MET 106 HB3 0.01 0.06 -0.10 -0.04 2.03 1.97 1cmoA16 MET 106 HG2 0.00 -0.05 0.15 -0.04 2.63 2.69 1cmoA16 MET 106 HG3 -0.03 -0.01 -0.12 -0.04 2.56 2.36 1cmoA16 MET 106 HE3 -0.00 -0.00 -0.08 -0.04 2.10 1.98 1cmoA16 ALA 107 H -0.02 0.11 0.10 -0.55 8.40 8.04 1cmoA16 ALA 107 HA -0.25 0.39 0.75 -0.75 4.34 4.47 1cmoA16 ALA 107 HB3 0.13 -0.01 -0.06 -0.04 1.41 1.43 1cmoA16 GLY 108 H -0.14 0.14 0.25 -0.55 8.43 8.14 1cmoA16 GLY 108 HA2 -0.09 0.04 0.83 -0.51 4.01 4.27 1cmoA16 GLY 108 HA3 -0.09 0.34 0.57 -0.51 4.01 4.31 1cmoA16 ASN 109 H -0.13 0.06 0.18 -0.55 8.53 8.09 1cmoA16 ASN 109 HA -0.07 0.16 0.80 -0.75 4.76 4.90 1cmoA16 ASN 109 HB2 -0.06 -0.10 0.09 -0.04 2.88 2.77 1cmoA16 ASN 109 HB3 0.00 0.06 0.19 -0.04 2.79 3.00 1cmoA16 ASN 109 HD21 0.20 0.24 -1.08 -0.04 7.03 6.35 1cmoA16 ASN 109 HD22 0.37 -0.02 -0.23 -0.04 7.74 7.82 1cmoA16 ASP 110 H -0.04 0.32 0.21 -0.55 8.40 8.35 1cmoA16 ASP 110 HA -0.06 0.12 0.39 -0.75 4.63 4.32 1cmoA16 ASP 110 HB2 -0.04 -0.08 0.12 -0.04 2.71 2.67 1cmoA16 ASP 110 HB3 -0.05 0.03 0.01 -0.04 2.70 2.65 1cmoA16 GLU 111 H -0.04 0.01 -0.13 -0.55 8.60 7.89 1cmoA16 GLU 111 HA -0.03 0.19 0.68 -0.75 4.29 4.38 1cmoA16 GLU 111 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1cmoA16 GLU 111 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1cmoA16 GLU 111 HG2 -0.03 -0.11 -0.02 -0.04 2.34 2.14 1cmoA16 GLU 111 HG3 -0.03 0.03 -0.25 -0.04 2.34 2.04 1cmoA16 ASN 112 H -0.09 0.22 -0.59 -0.55 8.53 7.53 1cmoA16 ASN 112 HA -0.14 0.15 0.80 -0.75 4.76 4.82 1cmoA16 ASN 112 HB2 -0.26 -0.11 0.10 -0.04 2.88 2.56 1cmoA16 ASN 112 HB3 -0.66 -0.04 0.12 -0.04 2.79 2.17 1cmoA16 ASN 112 HD21 -0.09 -0.06 0.03 -0.04 7.03 6.86 1cmoA16 ASN 112 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.62 1cmoA16 TYR 113 H -0.56 0.03 0.10 -0.55 8.29 7.32 1cmoA16 TYR 113 HA 0.01 0.11 0.39 -0.75 4.56 4.32 1cmoA16 TYR 113 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 1cmoA16 TYR 113 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 1cmoA16 TYR 113 HD2 0.03 0.12 -0.41 -0.04 7.15 6.85 1cmoA16 TYR 113 HE2 0.05 -0.00 -0.08 -0.04 6.85 6.78 1cmoA16 SER 114 H 0.19 0.10 0.14 -0.55 8.46 8.36 1cmoA16 SER 114 HA 0.04 0.01 0.63 -0.75 4.49 4.42 1cmoA16 SER 114 HB2 0.04 -0.05 0.13 -0.04 3.95 4.02 1cmoA16 SER 114 HB3 0.06 0.01 0.16 -0.04 3.93 4.11 1cmoA16 ALA 115 H 0.04 -0.02 0.18 -0.55 8.40 8.05 1cmoA16 ALA 115 HA 0.31 0.13 0.29 -0.75 4.34 4.31 1cmoA16 ALA 115 HB3 0.15 -0.04 -0.18 -0.04 1.41 1.30 1cmoA16 GLU 116 H 0.13 0.35 0.04 -0.55 8.60 8.58 1cmoA16 GLU 116 HA 0.02 0.16 0.95 -0.75 4.29 4.66 1cmoA16 GLU 116 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 1cmoA16 GLU 116 HB3 0.03 0.02 0.18 -0.04 1.99 2.18 1cmoA16 GLU 116 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1cmoA16 GLU 116 HG3 -0.01 0.03 -0.20 -0.04 2.34 2.12 1cmoA16 LEU 117 H -0.05 0.21 0.13 -0.55 8.37 8.12 1cmoA16 LEU 117 HA -0.18 0.40 0.92 -0.75 4.35 4.74 1cmoA16 LEU 117 HB2 -0.15 0.00 0.05 -0.04 1.64 1.50 1cmoA16 LEU 117 HB3 -0.34 0.05 -0.07 -0.04 1.64 1.23 1cmoA16 LEU 117 HG -0.12 -0.14 -0.35 -0.04 1.64 1.00 1cmoA16 LEU 117 HD13 -0.23 0.05 -0.34 -0.04 0.93 0.37 1cmoA16 LEU 117 HD23 -0.54 0.02 -0.17 -0.04 0.89 0.16 1cmoA16 ARG 118 H -0.13 0.33 0.25 -0.55 8.46 8.36 1cmoA16 ARG 118 HA -0.03 0.10 0.78 -0.75 4.34 4.43 1cmoA16 ARG 118 HB2 -0.03 0.05 0.20 -0.04 1.90 2.08 1cmoA16 ARG 118 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 1cmoA16 ARG 118 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.58 1cmoA16 ARG 118 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 1cmoA16 ARG 118 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1cmoA16 ARG 118 HD3 -0.01 0.03 -0.16 -0.04 3.22 3.04 1cmoA16 ASN 119 H -0.01 0.20 0.16 -0.55 8.53 8.33 1cmoA16 ASN 119 HA 0.01 0.06 0.30 -0.75 4.76 4.38 1cmoA16 ASN 119 HB2 0.00 0.01 -0.18 -0.04 2.88 2.67 1cmoA16 ASN 119 HB3 0.01 0.14 -0.04 -0.04 2.79 2.86 1cmoA16 ASN 119 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 1cmoA16 ASN 119 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 1cmoA16 ALA 120 H -0.01 0.14 -0.27 -0.55 8.40 7.71 1cmoA16 ALA 120 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1cmoA16 ALA 120 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.27 1cmoA16 THR 121 H 0.04 -0.07 -0.23 -0.55 8.28 7.47 1cmoA16 THR 121 HA 0.08 0.49 0.84 -0.75 4.39 5.04 1cmoA16 THR 121 HB 0.04 0.03 0.10 -0.04 4.32 4.46 1cmoA16 THR 121 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1cmoA16 ALA 122 H 0.08 0.41 -0.01 -0.55 8.40 8.32 1cmoA16 ALA 122 HA -0.02 0.08 0.75 -0.75 4.34 4.39 1cmoA16 ALA 122 HB3 -0.15 -0.06 0.14 -0.04 1.41 1.29 1cmoA16 ALA 123 H -0.05 0.11 0.16 -0.55 8.40 8.08 1cmoA16 ALA 123 HA -0.01 0.21 0.88 -0.75 4.34 4.66 1cmoA16 ALA 123 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1cmoA16 MET 124 H -0.02 0.46 0.22 -0.55 8.47 8.57 1cmoA16 MET 124 HA -0.10 -0.08 0.38 -0.75 4.52 3.97 1cmoA16 MET 124 HB2 -0.03 -0.08 -0.10 -0.04 2.15 1.90 1cmoA16 MET 124 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.93 1cmoA16 MET 124 HG2 -0.06 0.00 -0.46 -0.04 2.63 2.07 1cmoA16 MET 124 HG3 -0.10 -0.18 -0.69 -0.04 2.56 1.54 1cmoA16 MET 124 HE3 0.04 -0.06 -0.21 -0.04 2.10 1.83 1cmoA16 LYS 125 H -0.08 0.26 0.30 -0.55 8.42 8.34 1cmoA16 LYS 125 HA -0.04 0.06 0.54 -0.75 4.32 4.13 1cmoA16 LYS 125 HB2 -0.06 -0.06 0.26 -0.04 1.87 1.97 1cmoA16 LYS 125 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 1cmoA16 LYS 125 HG2 -0.05 0.02 0.05 -0.04 1.46 1.44 1cmoA16 LYS 125 HG3 -0.07 0.04 0.13 -0.04 1.46 1.52 1cmoA16 LYS 125 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.62 1cmoA16 LYS 125 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1cmoA16 LYS 125 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 1cmoA16 LYS 125 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1cmoA16 ASN 126 H -0.06 -0.00 0.05 -0.55 8.53 7.97 1cmoA16 ASN 126 HA -0.02 0.55 0.89 -0.75 4.76 5.43 1cmoA16 ASN 126 HB2 -0.04 -0.13 0.25 -0.04 2.88 2.92 1cmoA16 ASN 126 HB3 -0.03 0.01 0.24 -0.04 2.79 2.97 1cmoA16 ASN 126 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 1cmoA16 ASN 126 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.66 1cmoA16 GLN 127 H -0.05 0.09 0.19 -0.55 8.47 8.16 1cmoA16 GLN 127 HA -0.05 0.31 0.70 -0.75 4.36 4.57 1cmoA16 GLN 127 HB2 -0.05 -0.08 0.11 -0.04 2.15 2.09 1cmoA16 GLN 127 HB3 -0.07 0.18 0.28 -0.04 2.02 2.37 1cmoA16 GLN 127 HG2 -0.02 0.02 -0.13 -0.04 2.40 2.24 1cmoA16 GLN 127 HG3 -0.02 -0.12 -0.08 -0.04 2.39 2.13 1cmoA16 GLN 127 HE21 -0.00 -0.09 -0.00 -0.04 6.97 6.83 1cmoA16 GLN 127 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1cmoA16 VAL 128 H -0.08 -0.07 -0.18 -0.55 8.24 7.36 1cmoA16 VAL 128 HA -0.16 0.51 1.07 -0.75 4.13 4.80 1cmoA16 VAL 128 HB -0.10 -0.08 0.07 -0.04 2.12 1.97 1cmoA16 VAL 128 HG13 -0.13 0.04 -0.06 -0.04 0.97 0.78 1cmoA16 VAL 128 HG23 -0.09 -0.02 -0.17 -0.04 0.95 0.63 1cmoA16 ALA 129 H -0.22 0.33 0.29 -0.55 8.40 8.25 1cmoA16 ALA 129 HA -0.21 0.14 0.82 -0.75 4.34 4.33 1cmoA16 ALA 129 HB3 -0.25 0.01 -0.06 -0.04 1.41 1.08 1cmoA16 ARG 130 H -0.44 0.25 0.13 -0.55 8.46 7.85 1cmoA16 ARG 130 HA -0.90 0.24 0.75 -0.75 4.34 3.67 1cmoA16 ARG 130 HB2 -0.25 0.04 0.05 -0.04 1.90 1.70 1cmoA16 ARG 130 HB3 -0.26 0.03 -0.24 -0.04 1.80 1.29 1cmoA16 ARG 130 HG2 -0.22 -0.07 -0.08 -0.04 1.67 1.25 1cmoA16 ARG 130 HG3 -0.19 0.01 -0.37 -0.04 1.67 1.08 1cmoA16 ARG 130 HD2 -0.10 0.04 -0.11 -0.04 3.22 3.01 1cmoA16 ARG 130 HD3 -0.12 -0.01 -0.13 -0.04 3.22 2.92 1cmoA16 PHE 131 H -0.34 0.27 0.20 -0.55 8.34 7.91 1cmoA16 PHE 131 HA -0.11 0.17 0.92 -0.75 4.62 4.84 1cmoA16 PHE 131 HB2 -0.12 -0.02 0.14 -0.04 3.15 3.10 1cmoA16 PHE 131 HB3 -0.12 0.09 0.06 -0.04 3.06 3.05 1cmoA16 PHE 131 HD2 -0.35 -0.02 0.08 -0.04 7.28 6.96 1cmoA16 PHE 131 HE2 -1.59 0.02 -0.20 -0.04 7.38 5.57 1cmoA16 PHE 131 HZ -0.40 -0.03 -0.20 -0.04 7.32 6.65 1cmoA16 ASN 132 H 0.05 0.21 0.11 -0.55 8.53 8.35 1cmoA16 ASN 132 HA 0.01 0.20 0.68 -0.75 4.76 4.89 1cmoA16 ASN 132 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1cmoA16 ASN 132 HB3 0.01 -0.10 0.23 -0.04 2.79 2.89 1cmoA16 ASN 132 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1cmoA16 ASN 132 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1cmoA16 ASP 133 H 0.02 0.10 0.05 -0.55 8.40 8.02 1cmoA16 ASP 133 HA 0.03 0.16 0.34 -0.75 4.63 4.40 1cmoA16 ASP 133 HB2 0.01 -0.06 0.05 -0.04 2.71 2.66 1cmoA16 ASP 133 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 1cmoA16 LEU 134 H 0.03 0.40 -1.35 -0.55 8.37 6.90 1cmoA16 LEU 134 HA -0.11 0.22 0.22 -0.75 4.35 3.92 1cmoA16 LEU 134 HB2 0.04 -0.05 -0.08 -0.04 1.64 1.52 1cmoA16 LEU 134 HB3 -0.03 0.09 0.06 -0.04 1.64 1.71 1cmoA16 LEU 134 HG -0.33 -0.01 -0.12 -0.04 1.64 1.14 1cmoA16 LEU 134 HD13 -0.21 -0.02 -0.00 -0.04 0.93 0.65 1cmoA16 LEU 134 HD23 -0.83 -0.03 -0.35 -0.04 0.89 -0.36 1cmoA16 ARG 135 H -0.10 0.03 0.39 -0.55 8.46 8.23 1cmoA16 ARG 135 HA 0.04 0.13 0.78 -0.75 4.34 4.54 1cmoA16 ARG 135 HB2 -0.01 -0.13 0.17 -0.04 1.90 1.89 1cmoA16 ARG 135 HB3 0.06 0.01 -0.01 -0.04 1.80 1.81 1cmoA16 ARG 135 HG2 0.06 0.04 -0.06 -0.04 1.67 1.67 1cmoA16 ARG 135 HG3 0.02 0.25 0.08 -0.04 1.67 1.97 1cmoA16 ARG 135 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 1cmoA16 ARG 135 HD3 0.06 -0.02 0.00 -0.04 3.22 3.23 1cmoA16 PHE 136 H 0.24 0.19 0.11 -0.55 8.34 8.33 1cmoA16 PHE 136 HA -0.02 0.09 0.73 -0.75 4.62 4.67 1cmoA16 PHE 136 HB2 -0.16 0.02 0.15 -0.04 3.15 3.12 1cmoA16 PHE 136 HB3 0.09 -0.03 -0.02 -0.04 3.06 3.07 1cmoA16 PHE 136 HD2 -0.35 -0.02 -0.06 -0.04 7.28 6.81 1cmoA16 PHE 136 HE2 -0.30 0.06 -0.08 -0.04 7.38 7.02 1cmoA16 PHE 136 HZ -0.34 -0.00 -0.10 -0.04 7.32 6.83 1cmoA16 VAL 137 H 0.12 0.32 0.02 -0.55 8.24 8.14 1cmoA16 VAL 137 HA 0.22 0.19 0.79 -0.75 4.13 4.58 1cmoA16 VAL 137 HB 0.12 0.00 -0.11 -0.04 2.12 2.09 1cmoA16 VAL 137 HG13 0.06 -0.04 0.13 -0.04 0.97 1.08 1cmoA16 VAL 137 HG23 0.10 -0.01 0.07 -0.04 0.95 1.08 1cmoA16 GLY 138 H 0.32 0.16 -0.21 -0.55 8.43 8.16 1cmoA16 GLY 138 HA2 0.30 0.07 0.81 -0.51 4.01 4.68 1cmoA16 GLY 138 HA3 0.42 0.06 0.39 -0.51 4.01 4.36 1cmoA16 ARG 139 H 0.50 0.17 0.20 -0.55 8.46 8.77 1cmoA16 ARG 139 HA 0.14 0.22 0.80 -0.75 4.34 4.74 1cmoA16 ARG 139 HB2 0.22 -0.00 0.08 -0.04 1.90 2.15 1cmoA16 ARG 139 HB3 0.08 -0.03 0.07 -0.04 1.80 1.88 1cmoA16 ARG 139 HG2 0.04 -0.07 -0.06 -0.04 1.67 1.55 1cmoA16 ARG 139 HG3 -0.08 -0.03 0.01 -0.04 1.67 1.53 1cmoA16 ARG 139 HD2 0.19 0.18 -0.27 -0.04 3.22 3.28 1cmoA16 ARG 139 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1cmoA16 SER 140 H 0.04 0.16 0.01 -0.55 8.46 8.13 1cmoA16 SER 140 HA -0.10 0.18 0.76 -0.75 4.49 4.57 1cmoA16 SER 140 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1cmoA16 SER 140 HB3 -0.05 0.04 0.16 -0.04 3.93 4.04 1cmoA16 GLY 141 H -0.02 0.20 -0.05 -0.55 8.43 8.01 1cmoA16 GLY 141 HA2 -0.02 0.22 0.94 -0.51 4.01 4.64 1cmoA16 GLY 141 HA3 0.00 -0.00 0.28 -0.51 4.01 3.78 1cmoA16 ARG 142 H -0.02 0.22 0.17 -0.55 8.46 8.27 1cmoA16 ARG 142 HA -0.03 0.12 0.75 -0.75 4.34 4.42 1cmoA16 ARG 142 HB2 -0.04 0.05 0.19 -0.04 1.90 2.06 1cmoA16 ARG 142 HB3 -0.04 0.07 0.11 -0.04 1.80 1.89 1cmoA16 ARG 142 HG2 -0.02 -0.10 0.08 -0.04 1.67 1.59 1cmoA16 ARG 142 HG3 -0.02 0.02 -0.20 -0.04 1.67 1.43 1cmoA16 ARG 142 HD2 -0.03 -0.00 0.00 -0.04 3.22 3.15 1cmoA16 ARG 142 HD3 -0.04 0.04 0.03 -0.04 3.22 3.21 1cmoA16 GLY 143 H -0.01 -0.01 -0.28 -0.55 8.43 7.58 1cmoA16 GLY 143 HA2 -0.01 0.23 0.76 -0.51 4.01 4.48 1cmoA16 GLY 143 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 1cmoA16 LYS 144 H 0.01 0.27 -0.40 -0.55 8.42 7.74 1cmoA16 LYS 144 HA 0.01 0.15 0.63 -0.75 4.32 4.36 1cmoA16 LYS 144 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1cmoA16 LYS 144 HB3 0.01 0.08 -0.27 -0.04 1.79 1.57 1cmoA16 LYS 144 HG2 0.03 0.05 -0.12 -0.04 1.46 1.38 1cmoA16 LYS 144 HG3 0.08 0.03 -0.28 -0.04 1.46 1.24 1cmoA16 LYS 144 HD2 0.02 0.04 -0.08 -0.04 1.69 1.63 1cmoA16 LYS 144 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.51 1cmoA16 LYS 144 HE2 0.04 -0.10 0.03 -0.04 2.99 2.92 1cmoA16 LYS 144 HE3 0.08 0.02 -0.07 -0.04 2.99 2.99 1cmoA16 SER 145 H 0.02 0.10 0.13 -0.55 8.46 8.16 1cmoA16 SER 145 HA 0.06 0.19 0.76 -0.75 4.49 4.74 1cmoA16 SER 145 HB2 -0.00 0.11 0.01 -0.04 3.95 4.02 1cmoA16 SER 145 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1cmoA16 PHE 146 H 0.20 0.37 0.28 -0.55 8.34 8.64 1cmoA16 PHE 146 HA 0.03 -0.01 0.52 -0.75 4.62 4.41 1cmoA16 PHE 146 HB2 0.04 -0.07 0.05 -0.04 3.15 3.12 1cmoA16 PHE 146 HB3 0.05 0.20 0.09 -0.04 3.06 3.36 1cmoA16 PHE 146 HD2 0.08 -0.07 -0.12 -0.04 7.28 7.12 1cmoA16 PHE 146 HE2 0.12 -0.25 0.09 -0.04 7.38 7.30 1cmoA16 PHE 146 HZ 0.20 -0.16 0.09 -0.04 7.32 7.41 1cmoA16 THR 147 H -0.42 0.51 0.07 -0.55 8.28 7.90 1cmoA16 THR 147 HA 0.24 0.11 0.97 -0.75 4.39 4.95 1cmoA16 THR 147 HB -0.08 -0.06 -0.19 -0.04 4.32 3.96 1cmoA16 THR 147 HG23 -0.09 -0.05 -0.10 -0.04 1.22 0.93 1cmoA16 LEU 148 H 0.14 0.41 0.31 -0.55 8.37 8.68 1cmoA16 LEU 148 HA -0.04 0.27 0.98 -0.75 4.35 4.81 1cmoA16 LEU 148 HB2 0.09 0.07 0.27 -0.04 1.64 2.03 1cmoA16 LEU 148 HB3 0.04 -0.04 0.08 -0.04 1.64 1.68 1cmoA16 LEU 148 HG 0.02 0.09 0.14 -0.04 1.64 1.85 1cmoA16 LEU 148 HD13 0.10 0.07 -0.25 -0.04 0.93 0.81 1cmoA16 LEU 148 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1cmoA16 THR 149 H 0.01 0.23 0.25 -0.55 8.28 8.23 1cmoA16 THR 149 HA 0.04 0.14 0.95 -0.75 4.39 4.76 1cmoA16 THR 149 HB 0.03 0.03 -0.02 -0.04 4.32 4.32 1cmoA16 THR 149 HG23 0.09 0.03 -0.30 -0.04 1.22 0.99 1cmoA16 ILE 150 H 0.02 0.84 0.44 -0.55 8.25 9.00 1cmoA16 ILE 150 HA 0.03 0.42 1.17 -0.75 4.18 5.05 1cmoA16 ILE 150 HB 0.11 -0.04 0.12 -0.04 1.89 2.04 1cmoA16 ILE 150 HG12 0.11 0.03 -0.11 -0.04 1.49 1.47 1cmoA16 ILE 150 HG13 0.08 -0.12 -0.29 -0.04 1.21 0.83 1cmoA16 ILE 150 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 1cmoA16 ILE 150 HD13 0.23 -0.01 -0.19 -0.04 0.88 0.86 1cmoA16 THR 151 H -0.06 0.40 0.32 -0.55 8.28 8.39 1cmoA16 THR 151 HA -0.26 0.25 1.06 -0.75 4.39 4.68 1cmoA16 THR 151 HB -0.11 -0.02 -0.13 -0.04 4.32 4.01 1cmoA16 THR 151 HG23 -0.24 -0.01 -0.02 -0.04 1.22 0.91 1cmoA16 VAL 152 H -0.45 0.41 0.30 -0.55 8.24 7.96 1cmoA16 VAL 152 HA -0.41 0.31 1.04 -0.75 4.13 4.31 1cmoA16 VAL 152 HB -0.24 -0.09 0.10 -0.04 2.12 1.85 1cmoA16 VAL 152 HG13 0.04 0.05 -0.16 -0.04 0.97 0.86 1cmoA16 VAL 152 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 1cmoA16 PHE 153 H -0.19 0.27 0.13 -0.55 8.34 7.99 1cmoA16 PHE 153 HA -0.02 0.16 0.77 -0.75 4.62 4.77 1cmoA16 PHE 153 HB2 -0.00 -0.02 0.26 -0.04 3.15 3.35 1cmoA16 PHE 153 HB3 -0.01 0.05 0.16 -0.04 3.06 3.22 1cmoA16 PHE 153 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 1cmoA16 PHE 153 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 1cmoA16 PHE 153 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.19 1cmoA16 THR 154 H -0.01 0.13 -0.42 -0.55 8.28 7.43 1cmoA16 THR 154 HA 0.06 0.16 0.56 -0.75 4.39 4.41 1cmoA16 THR 154 HB 0.05 0.02 -0.07 -0.04 4.32 4.29 1cmoA16 THR 154 HG23 0.02 0.01 -0.24 -0.04 1.22 0.96 1cmoA16 ASN 155 H 0.03 0.12 0.07 -0.55 8.53 8.21 1cmoA16 ASN 155 HA 0.03 0.13 0.63 -0.75 4.76 4.80 1cmoA16 ASN 155 HB2 0.02 -0.02 0.08 -0.04 2.88 2.91 1cmoA16 ASN 155 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 1cmoA16 ASN 155 HD21 0.02 0.06 0.04 -0.04 7.03 7.10 1cmoA16 ASN 155 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.64 1cmoA16 PRO 156 HA 0.00 0.16 0.65 -0.51 4.44 4.74 1cmoA16 PRO 156 HB2 0.01 0.01 0.17 -0.04 2.28 2.42 1cmoA16 PRO 156 HB3 0.01 -0.01 0.06 -0.04 2.02 2.05 1cmoA16 PRO 156 HG2 0.03 -0.06 0.03 -0.04 2.03 1.99 1cmoA16 PRO 156 HG3 0.03 0.08 0.17 -0.04 2.03 2.27 1cmoA16 PRO 156 HD2 0.02 -0.05 -0.06 -0.04 3.68 3.56 1cmoA16 PRO 156 HD3 0.02 0.07 0.25 -0.04 3.65 3.95 1cmoA16 PRO 157 HA -0.11 0.05 0.38 -0.51 4.44 4.25 1cmoA16 PRO 157 HB2 -0.04 -0.04 0.02 -0.04 2.28 2.18 1cmoA16 PRO 157 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1cmoA16 PRO 157 HG2 0.03 -0.00 0.03 -0.04 2.03 2.04 1cmoA16 PRO 157 HG3 0.06 0.03 0.02 -0.04 2.03 2.10 1cmoA16 PRO 157 HD2 0.01 0.16 0.09 -0.04 3.68 3.90 1cmoA16 PRO 157 HD3 0.02 0.26 -0.77 -0.04 3.65 3.11 1cmoA16 GLN 158 H -0.32 0.21 0.29 -0.55 8.47 8.10 1cmoA16 GLN 158 HA -0.20 0.16 0.93 -0.75 4.36 4.50 1cmoA16 GLN 158 HB2 -1.09 -0.05 0.06 -0.04 2.15 1.04 1cmoA16 GLN 158 HB3 -0.54 -0.07 -0.00 -0.04 2.02 1.36 1cmoA16 GLN 158 HG2 -0.10 0.08 -0.00 -0.04 2.40 2.33 1cmoA16 GLN 158 HG3 -0.12 0.23 -0.22 -0.04 2.39 2.23 1cmoA16 GLN 158 HE21 0.38 -0.13 -0.16 -0.04 6.97 7.02 1cmoA16 GLN 158 HE22 0.24 0.09 -0.16 -0.04 7.69 7.82 1cmoA16 VAL 159 H -0.17 0.18 0.18 -0.55 8.24 7.89 1cmoA16 VAL 159 HA -0.19 0.25 1.08 -0.75 4.13 4.51 1cmoA16 VAL 159 HB -0.06 -0.02 0.12 -0.04 2.12 2.12 1cmoA16 VAL 159 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.81 1cmoA16 VAL 159 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.68 1cmoA16 ALA 160 H -0.08 0.83 0.40 -0.55 8.40 9.00 1cmoA16 ALA 160 HA 0.03 -0.02 0.97 -0.75 4.34 4.56 1cmoA16 ALA 160 HB3 0.15 0.01 -0.07 -0.04 1.41 1.46 1cmoA16 THR 161 H 0.02 0.09 0.28 -0.55 8.28 8.13 1cmoA16 THR 161 HA -0.03 0.12 0.85 -0.75 4.39 4.58 1cmoA16 THR 161 HB -0.07 0.29 0.22 -0.04 4.32 4.72 1cmoA16 THR 161 HG23 0.07 0.02 -0.26 -0.04 1.22 1.02 1cmoA16 TYR 162 H -0.26 0.41 0.15 -0.55 8.29 8.05 1cmoA16 TYR 162 HA -0.24 0.16 0.83 -0.75 4.56 4.55 1cmoA16 TYR 162 HB2 -0.10 0.04 -0.17 -0.04 3.06 2.79 1cmoA16 TYR 162 HB3 -0.12 -0.05 0.05 -0.04 2.98 2.81 1cmoA16 TYR 162 HD2 -0.04 -0.01 -0.09 -0.04 7.15 6.97 1cmoA16 TYR 162 HE2 0.00 -0.00 -0.12 -0.04 6.85 6.69 1cmoA16 HIS 163 H -0.44 0.22 0.16 -0.55 8.41 7.80 1cmoA16 HIS 163 HA -0.08 0.18 1.02 -0.75 4.63 5.00 1cmoA16 HIS 163 HB2 -0.09 -0.01 0.08 -0.04 3.26 3.20 1cmoA16 HIS 163 HB3 -0.06 0.07 0.09 -0.04 3.20 3.26 1cmoA16 HIS 163 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.85 1cmoA16 HIS 163 HE1 -0.02 0.12 -0.03 -0.04 7.75 7.79 1cmoA16 ARG 164 H 0.09 0.52 0.29 -0.55 8.46 8.80 1cmoA16 ARG 164 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1cmoA16 ARG 164 HB2 -0.05 -0.13 0.22 -0.04 1.90 1.90 1cmoA16 ARG 164 HB3 -0.23 0.20 0.02 -0.04 1.80 1.75 1cmoA16 ARG 164 HG2 -0.05 -0.12 -0.31 -0.04 1.67 1.15 1cmoA16 ARG 164 HG3 0.07 0.31 -0.17 -0.04 1.67 1.84 1cmoA16 ARG 164 HD2 -0.18 -0.03 -0.13 -0.04 3.22 2.83 1cmoA16 ARG 164 HD3 0.28 0.02 -0.11 -0.04 3.22 3.38 1cmoA16 ALA 165 H 0.01 0.11 0.15 -0.55 8.40 8.12 1cmoA16 ALA 165 HA 0.05 0.12 0.78 -0.75 4.34 4.55 1cmoA16 ALA 165 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1cmoA16 ILE 166 H -0.05 0.17 0.18 -0.55 8.25 8.00 1cmoA16 ILE 166 HA -0.20 0.06 0.63 -0.75 4.18 3.91 1cmoA16 ILE 166 HB -0.10 -0.01 0.03 -0.04 1.89 1.76 1cmoA16 ILE 166 HG12 -0.09 0.15 0.10 -0.04 1.49 1.60 1cmoA16 ILE 166 HG13 -0.14 -0.27 -0.05 -0.04 1.21 0.70 1cmoA16 ILE 166 HG23 -0.17 0.01 -0.03 -0.04 0.93 0.70 1cmoA16 ILE 166 HD13 -0.64 0.01 -0.06 -0.04 0.88 0.15 1cmoA16 LYS 167 H -0.05 0.18 0.21 -0.55 8.42 8.20 1cmoA16 LYS 167 HA -0.13 0.16 0.73 -0.75 4.32 4.33 1cmoA16 LYS 167 HB2 -0.05 -0.00 0.33 -0.04 1.87 2.10 1cmoA16 LYS 167 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.80 1cmoA16 LYS 167 HG2 0.10 -0.12 -0.04 -0.04 1.46 1.36 1cmoA16 LYS 167 HG3 0.14 0.06 -0.21 -0.04 1.46 1.41 1cmoA16 LYS 167 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 1cmoA16 LYS 167 HD3 0.04 0.08 0.16 -0.04 1.68 1.91 1cmoA16 LYS 167 HE2 0.23 -0.02 -0.05 -0.04 2.99 3.11 1cmoA16 LYS 167 HE3 0.13 -0.10 -0.02 -0.04 2.99 2.96 1cmoA16 ILE 168 H -0.11 -0.03 -0.10 -0.55 8.25 7.46 1cmoA16 ILE 168 HA -0.08 0.18 0.80 -0.75 4.18 4.32 1cmoA16 ILE 168 HB -0.49 0.06 0.14 -0.04 1.89 1.56 1cmoA16 ILE 168 HG12 -0.43 -0.04 -0.32 -0.04 1.49 0.66 1cmoA16 ILE 168 HG13 -0.68 0.01 0.17 -0.04 1.21 0.67 1cmoA16 ILE 168 HG23 -0.16 -0.02 0.05 -0.04 0.93 0.75 1cmoA16 ILE 168 HD13 -1.92 0.01 0.01 -0.04 0.88 -1.06 1cmoA16 THR 169 H -0.07 0.24 0.20 -0.55 8.28 8.10 1cmoA16 THR 169 HA -0.12 0.13 0.72 -0.75 4.39 4.37 1cmoA16 THR 169 HB -0.05 -0.02 -0.12 -0.04 4.32 4.10 1cmoA16 THR 169 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 1cmoA16 VAL 170 H -0.08 0.15 0.11 -0.55 8.24 7.87 1cmoA16 VAL 170 HA -0.12 0.10 0.71 -0.75 4.13 4.07 1cmoA16 VAL 170 HB -0.06 0.00 0.22 -0.04 2.12 2.24 1cmoA16 VAL 170 HG13 -0.04 0.08 -0.02 -0.04 0.97 0.94 1cmoA16 VAL 170 HG23 -0.08 -0.00 -0.00 -0.04 0.95 0.83 1cmoA16 ASP 171 H -0.08 0.16 0.15 -0.55 8.40 8.08 1cmoA16 ASP 171 HA -0.04 0.11 0.52 -0.75 4.63 4.48 1cmoA16 ASP 171 HB2 -0.06 -0.04 0.05 -0.04 2.71 2.62 1cmoA16 ASP 171 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.66 1cmoA16 GLY 172 H -0.05 -0.07 -0.14 -0.55 8.43 7.62 1cmoA16 GLY 172 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 1cmoA16 GLY 172 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 1cmoA16 PRO 173 HA -0.01 0.06 0.24 -0.51 4.44 4.22 1cmoA16 PRO 173 HB2 -0.01 0.04 -0.23 -0.04 2.28 2.05 1cmoA16 PRO 173 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1cmoA16 PRO 173 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 1cmoA16 PRO 173 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1cmoA16 PRO 173 HD2 -0.01 0.09 0.09 -0.04 3.68 3.81 1cmoA16 PRO 173 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 1cmoA16 ARG 174 H -0.01 0.04 0.05 -0.55 8.46 7.99 1cmoA16 ARG 174 HA -0.01 0.18 0.53 -0.75 4.34 4.28 1cmoA16 ARG 174 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1cmoA16 ARG 174 HB3 -0.01 -0.20 0.23 -0.04 1.80 1.78 1cmoA16 ARG 174 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 1cmoA16 ARG 174 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1cmoA16 ARG 174 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1cmoA16 ARG 174 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1cmoA16 GLU 175 H -0.01 0.06 0.06 -0.55 8.60 8.17 1cmoA16 GLU 175 HA -0.00 0.20 0.63 -0.75 4.29 4.37 1cmoA16 GLU 175 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.23 1cmoA16 GLU 175 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1cmoA16 GLU 175 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1cmoA16 GLU 175 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.26 1cmoA16 PRO 176 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1cmoA16 PRO 176 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1cmoA16 PRO 176 HB3 -0.01 0.03 0.01 -0.04 2.02 2.02 1cmoA16 PRO 176 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 1cmoA16 PRO 176 HG3 -0.01 0.20 -0.11 -0.04 2.03 2.06 1cmoA16 PRO 176 HD2 0.00 0.03 0.11 -0.04 3.68 3.78 1cmoA16 PRO 176 HD3 -0.00 0.48 0.32 -0.04 3.65 4.40 1cmoA16 ARG 177 H 0.00 0.04 -0.57 -0.55 8.46 7.38 1cmoA16 ARG 177 HA 0.00 0.11 0.38 -0.75 4.34 4.09 1cmoA16 ARG 177 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1cmoA16 ARG 177 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 1cmoA16 ARG 177 HG2 0.00 -0.06 -0.10 -0.04 1.67 1.47 1cmoA16 ARG 177 HG3 0.00 0.03 -0.31 -0.04 1.67 1.35 1cmoA16 ARG 177 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1cmoA16 ARG 177 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1cmoA16 ARG 178 H 0.00 0.13 -0.60 -0.55 8.46 7.43 1cmoA16 ARG 178 HA 0.00 0.13 0.34 -0.75 4.34 4.05 1cmoA16 ARG 178 HB2 -0.00 0.03 0.03 -0.04 1.90 1.91 1cmoA16 ARG 178 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 1cmoA16 ARG 178 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 1cmoA16 ARG 178 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 1cmoA16 ARG 178 HD2 -0.00 -0.23 -0.10 -0.04 3.22 2.84 1cmoA16 ARG 178 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25