============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 14 1.000 -4.198 5.093 0.832 -99.200 -91.000 PHE 17 1.000 -0.270 -1.975 3.237 -99.200 -91.000 TYR 24 0.840 0.470 10.442 -3.301 -99.200 -91.000 HIS 32 0.900 4.095 -0.216 11.424 -99.200 -91.000 TYR 63 0.840 -9.066 4.756 -1.680 -99.200 -91.000 PHE 66 1.000 -4.098 -0.069 -0.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmgA15 MET 76 HA 0.01 -0.04 0.22 -0.75 4.52 3.95 1cmgA15 MET 76 HB2 0.01 -0.11 0.06 -0.04 2.15 2.06 1cmgA15 MET 76 HB3 0.01 0.09 -0.04 -0.04 2.03 2.05 1cmgA15 MET 76 HG2 0.01 -0.01 0.05 -0.04 2.63 2.64 1cmgA15 MET 76 HG3 0.00 -0.03 0.03 -0.04 2.56 2.52 1cmgA15 MET 76 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1cmgA15 LYS 77 H 0.01 0.07 0.05 -0.55 8.42 8.00 1cmgA15 LYS 77 HA 0.01 -0.09 0.36 -0.75 4.32 3.84 1cmgA15 LYS 77 HB2 0.01 0.06 -0.54 -0.04 1.87 1.35 1cmgA15 LYS 77 HB3 0.01 0.08 -0.08 -0.04 1.79 1.77 1cmgA15 LYS 77 HG2 0.01 -0.02 0.00 -0.04 1.46 1.42 1cmgA15 LYS 77 HG3 0.01 -0.07 0.09 -0.04 1.46 1.44 1cmgA15 LYS 77 HD2 0.01 0.07 -0.13 -0.04 1.69 1.60 1cmgA15 LYS 77 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1cmgA15 LYS 77 HE2 0.01 -0.02 0.00 -0.04 2.99 2.93 1cmgA15 LYS 77 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1cmgA15 ASP 78 H 0.01 0.01 0.07 -0.55 8.40 7.95 1cmgA15 ASP 78 HA 0.01 0.22 0.69 -0.75 4.63 4.80 1cmgA15 ASP 78 HB2 0.01 -0.10 0.24 -0.04 2.71 2.82 1cmgA15 ASP 78 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1cmgA15 THR 79 H 0.01 0.06 0.13 -0.55 8.28 7.93 1cmgA15 THR 79 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 1cmgA15 THR 79 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1cmgA15 THR 79 HG23 0.01 -0.00 0.02 -0.04 1.22 1.22 1cmgA15 ASP 80 H 0.02 0.03 0.29 -0.55 8.40 8.19 1cmgA15 ASP 80 HA 0.02 0.24 0.93 -0.75 4.63 5.07 1cmgA15 ASP 80 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1cmgA15 ASP 80 HB3 0.02 0.25 0.04 -0.04 2.70 2.97 1cmgA15 SER 81 H 0.02 0.03 0.18 -0.55 8.46 8.15 1cmgA15 SER 81 HA 0.04 0.15 0.52 -0.75 4.49 4.44 1cmgA15 SER 81 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 1cmgA15 SER 81 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 1cmgA15 GLU 82 H 0.03 0.06 -0.89 -0.55 8.60 7.25 1cmgA15 GLU 82 HA 0.05 0.21 0.63 -0.75 4.29 4.43 1cmgA15 GLU 82 HB2 0.04 0.04 0.01 -0.04 2.09 2.13 1cmgA15 GLU 82 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1cmgA15 GLU 82 HG2 0.03 0.09 -0.21 -0.04 2.34 2.21 1cmgA15 GLU 82 HG3 0.04 -0.07 -0.10 -0.04 2.34 2.17 1cmgA15 GLU 83 H 0.05 0.27 -0.11 -0.55 8.60 8.26 1cmgA15 GLU 83 HA 0.07 0.10 0.71 -0.75 4.29 4.42 1cmgA15 GLU 83 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 1cmgA15 GLU 83 HB3 0.04 0.13 0.03 -0.04 1.99 2.16 1cmgA15 GLU 83 HG2 0.05 -0.13 0.18 -0.04 2.34 2.40 1cmgA15 GLU 83 HG3 0.03 0.03 0.04 -0.04 2.34 2.41 1cmgA15 GLU 84 H 0.07 0.14 -0.37 -0.55 8.60 7.90 1cmgA15 GLU 84 HA 0.10 0.10 0.47 -0.75 4.29 4.20 1cmgA15 GLU 84 HB2 0.06 0.06 0.12 -0.04 2.09 2.29 1cmgA15 GLU 84 HB3 0.08 0.12 0.03 -0.04 1.99 2.18 1cmgA15 GLU 84 HG2 0.11 -0.02 0.17 -0.04 2.34 2.56 1cmgA15 GLU 84 HG3 0.07 0.00 0.05 -0.04 2.34 2.41 1cmgA15 ILE 85 H 0.15 0.01 -0.94 -0.55 8.25 6.93 1cmgA15 ILE 85 HA 0.40 0.28 0.88 -0.75 4.18 4.98 1cmgA15 ILE 85 HB 0.21 0.01 -0.01 -0.04 1.89 2.06 1cmgA15 ILE 85 HG12 0.11 -0.14 -0.31 -0.04 1.49 1.10 1cmgA15 ILE 85 HG13 0.06 0.00 -0.04 -0.04 1.21 1.20 1cmgA15 ILE 85 HG23 0.15 0.01 -0.07 -0.04 0.93 0.97 1cmgA15 ILE 85 HD13 0.05 0.03 -0.23 -0.04 0.88 0.68 1cmgA15 ARG 86 H 0.20 0.19 0.04 -0.55 8.46 8.34 1cmgA15 ARG 86 HA 0.24 0.08 0.45 -0.75 4.34 4.36 1cmgA15 ARG 86 HB2 0.08 0.02 0.16 -0.04 1.90 2.12 1cmgA15 ARG 86 HB3 -0.01 0.02 0.06 -0.04 1.80 1.82 1cmgA15 ARG 86 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 1cmgA15 ARG 86 HG3 0.26 -0.03 0.05 -0.04 1.67 1.90 1cmgA15 ARG 86 HD2 0.10 0.05 0.06 -0.04 3.22 3.39 1cmgA15 ARG 86 HD3 0.08 -0.00 0.12 -0.04 3.22 3.37 1cmgA15 GLU 87 H 0.14 0.24 -0.20 -0.55 8.60 8.23 1cmgA15 GLU 87 HA 0.07 0.15 0.73 -0.75 4.29 4.49 1cmgA15 GLU 87 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 1cmgA15 GLU 87 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 1cmgA15 GLU 87 HG2 0.10 0.09 0.12 -0.04 2.34 2.61 1cmgA15 GLU 87 HG3 0.07 0.01 -0.32 -0.04 2.34 2.06 1cmgA15 ALA 88 H 0.21 0.01 -0.56 -0.55 8.40 7.52 1cmgA15 ALA 88 HA 0.14 0.07 0.36 -0.75 4.34 4.15 1cmgA15 ALA 88 HB3 0.43 0.01 0.08 -0.04 1.41 1.90 1cmgA15 PHE 89 H 0.24 0.32 -0.57 -0.55 8.34 7.79 1cmgA15 PHE 89 HA -1.65 0.07 0.31 -0.75 4.62 2.60 1cmgA15 PHE 89 HB2 0.02 0.12 0.05 -0.04 3.15 3.30 1cmgA15 PHE 89 HB3 0.00 0.06 0.04 -0.04 3.06 3.12 1cmgA15 PHE 89 HD2 -0.38 0.07 -0.13 -0.04 7.28 6.80 1cmgA15 PHE 89 HE2 -0.02 -0.01 -0.35 -0.04 7.38 6.95 1cmgA15 PHE 89 HZ -0.01 0.19 -0.37 -0.04 7.32 7.09 1cmgA15 ARG 90 H 0.10 0.26 -0.25 -0.55 8.46 8.02 1cmgA15 ARG 90 HA -0.23 -0.00 0.39 -0.75 4.34 3.74 1cmgA15 ARG 90 HB2 0.05 0.05 0.14 -0.04 1.90 2.10 1cmgA15 ARG 90 HB3 -0.02 0.06 -0.10 -0.04 1.80 1.70 1cmgA15 ARG 90 HG2 0.00 -0.04 0.12 -0.04 1.67 1.71 1cmgA15 ARG 90 HG3 0.07 -0.02 0.05 -0.04 1.67 1.72 1cmgA15 ARG 90 HD2 -0.03 0.09 0.04 -0.04 3.22 3.28 1cmgA15 ARG 90 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 1cmgA15 VAL 91 H -0.06 0.41 -0.54 -0.55 8.24 7.50 1cmgA15 VAL 91 HA -0.12 -0.02 0.22 -0.75 4.13 3.46 1cmgA15 VAL 91 HB -0.08 0.27 0.11 -0.04 2.12 2.38 1cmgA15 VAL 91 HG13 -0.41 -0.02 -0.13 -0.04 0.97 0.37 1cmgA15 VAL 91 HG23 -0.03 -0.05 -0.05 -0.04 0.95 0.77 1cmgA15 PHE 92 H -0.11 0.36 -0.71 -0.55 8.34 7.33 1cmgA15 PHE 92 HA -0.07 0.09 0.69 -0.75 4.62 4.57 1cmgA15 PHE 92 HB2 -0.43 0.14 0.08 -0.04 3.15 2.89 1cmgA15 PHE 92 HB3 -0.16 -0.12 -0.04 -0.04 3.06 2.70 1cmgA15 PHE 92 HD2 -0.06 0.18 0.06 -0.04 7.28 7.41 1cmgA15 PHE 92 HE2 0.13 -0.01 -0.14 -0.04 7.38 7.32 1cmgA15 PHE 92 HZ 0.08 0.00 -0.10 -0.04 7.32 7.25 1cmgA15 ASP 93 H -0.31 0.32 -0.10 -0.55 8.40 7.76 1cmgA15 ASP 93 HA -0.12 -0.01 0.79 -0.75 4.63 4.53 1cmgA15 ASP 93 HB2 -0.79 0.07 -0.16 -0.04 2.71 1.79 1cmgA15 ASP 93 HB3 -0.36 -0.03 0.12 -0.04 2.70 2.40 1cmgA15 LYS 94 H -0.06 0.30 -0.02 -0.55 8.42 8.09 1cmgA15 LYS 94 HA -0.05 0.19 0.44 -0.75 4.32 4.15 1cmgA15 LYS 94 HB2 -0.07 -0.09 0.06 -0.04 1.87 1.74 1cmgA15 LYS 94 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 1cmgA15 LYS 94 HG2 -0.04 0.17 -0.17 -0.04 1.46 1.37 1cmgA15 LYS 94 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1cmgA15 LYS 94 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.53 1cmgA15 LYS 94 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1cmgA15 LYS 94 HE2 0.08 0.14 0.01 -0.04 2.99 3.19 1cmgA15 LYS 94 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.94 1cmgA15 ASP 95 H -0.03 0.02 -0.20 -0.55 8.40 7.64 1cmgA15 ASP 95 HA -0.01 0.17 0.45 -0.75 4.63 4.49 1cmgA15 ASP 95 HB2 -0.00 -0.08 0.10 -0.04 2.71 2.69 1cmgA15 ASP 95 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 1cmgA15 GLY 96 H -0.02 0.28 -0.86 -0.55 8.43 7.29 1cmgA15 GLY 96 HA2 0.04 -0.01 0.25 -0.51 4.01 3.79 1cmgA15 GLY 96 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 1cmgA15 ASN 97 H 0.07 -0.04 -0.31 -0.55 8.53 7.70 1cmgA15 ASN 97 HA 0.05 0.29 0.88 -0.75 4.76 5.23 1cmgA15 ASN 97 HB2 0.05 0.02 0.10 -0.04 2.88 3.01 1cmgA15 ASN 97 HB3 0.04 0.10 -0.06 -0.04 2.79 2.84 1cmgA15 ASN 97 HD21 0.13 1.10 0.26 -0.04 7.03 8.48 1cmgA15 ASN 97 HD22 0.07 -0.16 -0.02 -0.04 7.74 7.59 1cmgA15 GLY 98 H 0.20 0.02 -0.07 -0.55 8.43 8.03 1cmgA15 GLY 98 HA2 0.27 -0.00 0.29 -0.51 4.01 4.06 1cmgA15 GLY 98 HA3 0.22 0.26 0.85 -0.51 4.01 4.83 1cmgA15 TYR 99 H 0.29 0.11 -0.26 -0.55 8.29 7.88 1cmgA15 TYR 99 HA 0.24 0.31 1.09 -0.75 4.56 5.44 1cmgA15 TYR 99 HB2 0.07 -0.02 -0.04 -0.04 3.06 3.03 1cmgA15 TYR 99 HB3 0.07 -0.03 -0.13 -0.04 2.98 2.85 1cmgA15 TYR 99 HD2 0.08 -0.06 -0.29 -0.04 7.15 6.84 1cmgA15 TYR 99 HE2 0.05 -0.05 -0.11 -0.04 6.85 6.70 1cmgA15 ILE 100 H 0.00 0.49 0.10 -0.55 8.25 8.29 1cmgA15 ILE 100 HA -0.02 0.07 0.80 -0.75 4.18 4.28 1cmgA15 ILE 100 HB -0.06 -0.09 0.04 -0.04 1.89 1.74 1cmgA15 ILE 100 HG12 -0.35 0.06 -0.42 -0.04 1.49 0.74 1cmgA15 ILE 100 HG13 -0.45 -0.12 -0.42 -0.04 1.21 0.18 1cmgA15 ILE 100 HG23 -0.00 0.05 -0.32 -0.04 0.93 0.62 1cmgA15 ILE 100 HD13 -0.51 0.05 -0.14 -0.04 0.88 0.24 1cmgA15 SER 101 H 0.04 0.12 0.14 -0.55 8.46 8.21 1cmgA15 SER 101 HA 0.07 0.22 0.59 -0.75 4.49 4.61 1cmgA15 SER 101 HB2 0.04 0.03 0.18 -0.04 3.95 4.16 1cmgA15 SER 101 HB3 0.05 0.11 0.11 -0.04 3.93 4.16 1cmgA15 ALA 102 H 0.04 0.23 0.18 -0.55 8.40 8.30 1cmgA15 ALA 102 HA 0.04 0.17 0.36 -0.75 4.34 4.15 1cmgA15 ALA 102 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1cmgA15 ALA 103 H 0.03 0.11 -0.07 -0.55 8.40 7.92 1cmgA15 ALA 103 HA 0.04 0.11 0.44 -0.75 4.34 4.18 1cmgA15 ALA 103 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1cmgA15 GLU 104 H 0.04 -0.01 -0.40 -0.55 8.60 7.68 1cmgA15 GLU 104 HA 0.04 0.09 0.55 -0.75 4.29 4.21 1cmgA15 GLU 104 HB2 0.02 -0.10 0.17 -0.04 2.09 2.14 1cmgA15 GLU 104 HB3 0.00 0.34 0.32 -0.04 1.99 2.61 1cmgA15 GLU 104 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 1cmgA15 GLU 104 HG3 -0.00 -0.05 0.15 -0.04 2.34 2.40 1cmgA15 LEU 105 H 0.07 0.22 -0.51 -0.55 8.37 7.60 1cmgA15 LEU 105 HA 0.25 0.13 0.61 -0.75 4.35 4.59 1cmgA15 LEU 105 HB2 0.04 -0.03 -0.06 -0.04 1.64 1.56 1cmgA15 LEU 105 HB3 0.06 0.04 0.12 -0.04 1.64 1.82 1cmgA15 LEU 105 HG 0.07 -0.00 -0.20 -0.04 1.64 1.46 1cmgA15 LEU 105 HD13 0.04 -0.00 0.08 -0.04 0.93 1.00 1cmgA15 LEU 105 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 1cmgA15 ARG 106 H 0.09 0.30 -0.15 -0.55 8.46 8.15 1cmgA15 ARG 106 HA 0.08 0.12 0.60 -0.75 4.34 4.38 1cmgA15 ARG 106 HB2 0.05 -0.01 0.03 -0.04 1.90 1.93 1cmgA15 ARG 106 HB3 0.06 0.01 0.17 -0.04 1.80 1.99 1cmgA15 ARG 106 HG2 0.05 0.02 -0.36 -0.04 1.67 1.33 1cmgA15 ARG 106 HG3 0.04 0.10 -0.02 -0.04 1.67 1.75 1cmgA15 ARG 106 HD2 0.03 -0.09 -0.14 -0.04 3.22 2.98 1cmgA15 ARG 106 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 1cmgA15 HIS 107 H 0.14 0.43 -0.02 -0.55 8.41 8.42 1cmgA15 HIS 107 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1cmgA15 HIS 107 HB2 -0.01 -0.02 0.16 -0.04 3.26 3.36 1cmgA15 HIS 107 HB3 -0.03 0.12 0.10 -0.04 3.20 3.34 1cmgA15 HIS 107 HD2 -0.09 0.11 -0.06 -0.04 6.97 6.88 1cmgA15 HIS 107 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1cmgA15 VAL 108 H 0.05 0.10 -0.69 -0.55 8.24 7.14 1cmgA15 VAL 108 HA -0.30 0.17 0.92 -0.75 4.13 4.17 1cmgA15 VAL 108 HB -0.52 0.04 0.01 -0.04 2.12 1.62 1cmgA15 VAL 108 HG13 -0.97 -0.02 -0.09 -0.04 0.97 -0.16 1cmgA15 VAL 108 HG23 -0.32 0.02 -0.08 -0.04 0.95 0.53 1cmgA15 MET 109 H 0.14 0.22 -0.09 -0.55 8.47 8.19 1cmgA15 MET 109 HA 0.23 -0.00 0.43 -0.75 4.52 4.43 1cmgA15 MET 109 HB2 0.11 0.04 0.37 -0.04 2.15 2.62 1cmgA15 MET 109 HB3 0.08 0.00 0.10 -0.04 2.03 2.17 1cmgA15 MET 109 HG2 0.27 -0.05 0.12 -0.04 2.63 2.93 1cmgA15 MET 109 HG3 0.09 -0.11 0.02 -0.04 2.56 2.52 1cmgA15 MET 109 HE3 -0.08 -0.00 -0.01 -0.04 2.10 1.96 1cmgA15 THR 110 H -0.01 0.21 -0.73 -0.55 8.28 7.20 1cmgA15 THR 110 HA 0.01 0.25 0.48 -0.75 4.39 4.37 1cmgA15 THR 110 HB -0.05 -0.00 -0.13 -0.04 4.32 4.10 1cmgA15 THR 110 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1cmgA15 ASN 111 H -0.07 0.22 -0.17 -0.55 8.53 7.96 1cmgA15 ASN 111 HA -0.05 -0.00 0.35 -0.75 4.76 4.30 1cmgA15 ASN 111 HB2 -0.06 0.09 0.18 -0.04 2.88 3.04 1cmgA15 ASN 111 HB3 -0.05 -0.03 0.03 -0.04 2.79 2.69 1cmgA15 ASN 111 HD21 -0.08 -0.03 0.05 -0.04 7.03 6.92 1cmgA15 ASN 111 HD22 -0.15 -0.00 0.06 -0.04 7.74 7.61 1cmgA15 LEU 112 H 0.02 0.15 -0.22 -0.55 8.37 7.78 1cmgA15 LEU 112 HA 0.01 0.17 0.69 -0.75 4.35 4.46 1cmgA15 LEU 112 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 1cmgA15 LEU 112 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1cmgA15 LEU 112 HG 0.02 -0.10 -0.16 -0.04 1.64 1.35 1cmgA15 LEU 112 HD13 0.10 0.02 -0.20 -0.04 0.93 0.80 1cmgA15 LEU 112 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1cmgA15 GLY 113 H 0.04 0.17 -0.30 -0.55 8.43 7.79 1cmgA15 GLY 113 HA2 0.04 0.06 0.73 -0.51 4.01 4.34 1cmgA15 GLY 113 HA3 0.07 -0.02 0.53 -0.51 4.01 4.08 1cmgA15 GLU 114 H 0.02 0.05 -0.70 -0.55 8.60 7.43 1cmgA15 GLU 114 HA 0.01 -0.02 0.27 -0.75 4.29 3.80 1cmgA15 GLU 114 HB2 0.01 0.19 0.15 -0.04 2.09 2.40 1cmgA15 GLU 114 HB3 0.01 -0.11 0.04 -0.04 1.99 1.88 1cmgA15 GLU 114 HG2 0.01 -0.09 -0.74 -0.04 2.34 1.49 1cmgA15 GLU 114 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.11 1cmgA15 LYS 115 H 0.01 0.09 0.03 -0.55 8.42 8.00 1cmgA15 LYS 115 HA 0.01 0.20 0.64 -0.75 4.32 4.42 1cmgA15 LYS 115 HB2 0.01 -0.04 0.18 -0.04 1.87 1.97 1cmgA15 LYS 115 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1cmgA15 LYS 115 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1cmgA15 LYS 115 HG3 0.00 0.09 -0.11 -0.04 1.46 1.41 1cmgA15 LYS 115 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1cmgA15 LYS 115 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1cmgA15 LYS 115 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.92 1cmgA15 LYS 115 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1cmgA15 LEU 116 H 0.02 0.52 -0.16 -0.55 8.37 8.19 1cmgA15 LEU 116 HA 0.01 0.07 0.72 -0.75 4.35 4.39 1cmgA15 LEU 116 HB2 0.01 -0.19 -0.03 -0.04 1.64 1.40 1cmgA15 LEU 116 HB3 0.01 0.08 -0.08 -0.04 1.64 1.62 1cmgA15 LEU 116 HG 0.02 -0.04 -0.01 -0.04 1.64 1.58 1cmgA15 LEU 116 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.72 1cmgA15 LEU 116 HD23 0.03 0.06 -0.01 -0.04 0.89 0.94 1cmgA15 THR 117 H 0.01 0.02 0.07 -0.55 8.28 7.84 1cmgA15 THR 117 HA 0.02 0.31 0.72 -0.75 4.39 4.68 1cmgA15 THR 117 HB 0.01 0.05 0.18 -0.04 4.32 4.51 1cmgA15 THR 117 HG23 0.01 0.05 -0.02 -0.04 1.22 1.22 1cmgA15 ASP 118 H 0.02 0.18 0.15 -0.55 8.40 8.20 1cmgA15 ASP 118 HA 0.02 0.17 0.55 -0.75 4.63 4.61 1cmgA15 ASP 118 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 1cmgA15 ASP 118 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 1cmgA15 GLU 119 H 0.01 0.12 0.07 -0.55 8.60 8.26 1cmgA15 GLU 119 HA 0.01 0.09 0.35 -0.75 4.29 3.99 1cmgA15 GLU 119 HB2 0.01 0.09 0.00 -0.04 2.09 2.15 1cmgA15 GLU 119 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1cmgA15 GLU 119 HG2 0.01 -0.15 0.10 -0.04 2.34 2.26 1cmgA15 GLU 119 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1cmgA15 GLU 120 H 0.01 -0.07 -0.64 -0.55 8.60 7.36 1cmgA15 GLU 120 HA 0.01 0.11 0.41 -0.75 4.29 4.06 1cmgA15 GLU 120 HB2 0.01 0.13 -0.05 -0.04 2.09 2.14 1cmgA15 GLU 120 HB3 0.01 0.11 -0.02 -0.04 1.99 2.05 1cmgA15 GLU 120 HG2 0.01 -0.16 -0.01 -0.04 2.34 2.14 1cmgA15 GLU 120 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 1cmgA15 VAL 121 H 0.02 0.31 -0.25 -0.55 8.24 7.77 1cmgA15 VAL 121 HA 0.02 0.06 0.29 -0.75 4.13 3.74 1cmgA15 VAL 121 HB 0.02 0.15 0.24 -0.04 2.12 2.50 1cmgA15 VAL 121 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.88 1cmgA15 VAL 121 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 1cmgA15 ASP 122 H 0.02 0.37 -0.35 -0.55 8.40 7.89 1cmgA15 ASP 122 HA 0.02 -0.03 0.36 -0.75 4.63 4.23 1cmgA15 ASP 122 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 1cmgA15 ASP 122 HB3 0.01 0.17 0.11 -0.04 2.70 2.94 1cmgA15 GLU 123 H 0.01 0.34 -0.13 -0.55 8.60 8.27 1cmgA15 GLU 123 HA 0.00 0.01 0.43 -0.75 4.29 3.97 1cmgA15 GLU 123 HB2 0.00 0.05 0.22 -0.04 2.09 2.31 1cmgA15 GLU 123 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1cmgA15 GLU 123 HG2 0.00 -0.00 0.08 -0.04 2.34 2.37 1cmgA15 GLU 123 HG3 0.00 -0.02 0.04 -0.04 2.34 2.33 1cmgA15 MET 124 H 0.00 0.51 -0.30 -0.55 8.47 8.14 1cmgA15 MET 124 HA -0.01 0.07 0.45 -0.75 4.52 4.27 1cmgA15 MET 124 HB2 0.00 0.09 0.07 -0.04 2.15 2.27 1cmgA15 MET 124 HB3 -0.01 -0.00 0.05 -0.04 2.03 2.02 1cmgA15 MET 124 HG2 0.01 0.05 -0.24 -0.04 2.63 2.41 1cmgA15 MET 124 HG3 0.01 0.05 -0.07 -0.04 2.56 2.50 1cmgA15 MET 124 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.95 1cmgA15 ILE 125 H -0.00 0.46 -0.30 -0.55 8.25 7.86 1cmgA15 ILE 125 HA -0.02 0.05 0.46 -0.75 4.18 3.91 1cmgA15 ILE 125 HB 0.01 0.23 0.15 -0.04 1.89 2.24 1cmgA15 ILE 125 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.31 1cmgA15 ILE 125 HG13 0.01 0.27 -0.09 -0.04 1.21 1.36 1cmgA15 ILE 125 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.52 1cmgA15 ILE 125 HD13 0.02 -0.05 -0.20 -0.04 0.88 0.61 1cmgA15 ARG 126 H -0.00 0.53 -0.13 -0.55 8.46 8.31 1cmgA15 ARG 126 HA -0.00 -0.09 0.32 -0.75 4.34 3.82 1cmgA15 ARG 126 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.91 1cmgA15 ARG 126 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 1cmgA15 ARG 126 HG2 -0.00 -0.10 0.09 -0.04 1.67 1.61 1cmgA15 ARG 126 HG3 -0.01 0.19 -0.11 -0.04 1.67 1.70 1cmgA15 ARG 126 HD2 -0.01 0.01 -0.26 -0.04 3.22 2.92 1cmgA15 ARG 126 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.03 1cmgA15 GLU 127 H -0.02 0.17 -1.03 -0.55 8.60 7.17 1cmgA15 GLU 127 HA -0.03 0.13 0.65 -0.75 4.29 4.28 1cmgA15 GLU 127 HB2 -0.05 0.07 0.01 -0.04 2.09 2.08 1cmgA15 GLU 127 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 1cmgA15 GLU 127 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.15 1cmgA15 GLU 127 HG3 -0.02 0.10 0.03 -0.04 2.34 2.41 1cmgA15 ALA 128 H -0.04 0.25 -0.06 -0.55 8.40 8.01 1cmgA15 ALA 128 HA -0.07 0.21 0.72 -0.75 4.34 4.44 1cmgA15 ALA 128 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 1cmgA15 ASP 129 H -0.02 0.27 -0.28 -0.55 8.40 7.83 1cmgA15 ASP 129 HA -0.02 -0.03 0.64 -0.75 4.63 4.48 1cmgA15 ASP 129 HB2 -0.00 0.18 0.03 -0.04 2.71 2.88 1cmgA15 ASP 129 HB3 0.01 -0.23 -0.04 -0.04 2.70 2.39 1cmgA15 ILE 130 H -0.00 -0.07 0.25 -0.55 8.25 7.88 1cmgA15 ILE 130 HA -0.01 0.34 0.83 -0.75 4.18 4.58 1cmgA15 ILE 130 HB 0.00 -0.13 0.12 -0.04 1.89 1.84 1cmgA15 ILE 130 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 1cmgA15 ILE 130 HG13 -0.03 -0.04 -0.02 -0.04 1.21 1.08 1cmgA15 ILE 130 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1cmgA15 ILE 130 HD13 -0.03 0.07 -0.19 -0.04 0.88 0.69 1cmgA15 ASP 131 H 0.02 -0.16 0.20 -0.55 8.40 7.91 1cmgA15 ASP 131 HA 0.02 0.28 0.76 -0.75 4.63 4.94 1cmgA15 ASP 131 HB2 0.04 -0.01 0.08 -0.04 2.71 2.79 1cmgA15 ASP 131 HB3 0.05 -0.16 0.06 -0.04 2.70 2.61 1cmgA15 GLY 132 H 0.02 -0.15 0.06 -0.55 8.43 7.82 1cmgA15 GLY 132 HA2 0.02 0.03 0.22 -0.51 4.01 3.76 1cmgA15 GLY 132 HA3 0.01 0.29 0.63 -0.51 4.01 4.43 1cmgA15 ASP 133 H 0.05 -0.09 0.04 -0.55 8.40 7.85 1cmgA15 ASP 133 HA 0.03 0.21 0.51 -0.75 4.63 4.63 1cmgA15 ASP 133 HB2 0.06 0.06 -0.04 -0.04 2.71 2.75 1cmgA15 ASP 133 HB3 0.05 0.05 0.01 -0.04 2.70 2.78 1cmgA15 GLY 134 H 0.05 -0.15 -0.04 -0.55 8.43 7.75 1cmgA15 GLY 134 HA2 0.03 0.04 0.18 -0.51 4.01 3.75 1cmgA15 GLY 134 HA3 0.04 0.25 0.85 -0.51 4.01 4.63 1cmgA15 GLN 135 H 0.07 -0.05 0.15 -0.55 8.47 8.10 1cmgA15 GLN 135 HA 0.09 0.19 0.65 -0.75 4.36 4.54 1cmgA15 GLN 135 HB2 0.21 -0.04 -0.36 -0.04 2.15 1.92 1cmgA15 GLN 135 HB3 0.50 0.00 -0.13 -0.04 2.02 2.35 1cmgA15 GLN 135 HG2 0.34 0.00 -0.05 -0.04 2.40 2.65 1cmgA15 GLN 135 HG3 0.15 0.10 0.10 -0.04 2.39 2.69 1cmgA15 GLN 135 HE21 0.05 0.02 -0.07 -0.04 6.97 6.93 1cmgA15 GLN 135 HE22 0.11 -0.06 -0.06 -0.04 7.69 7.63 1cmgA15 VAL 136 H -0.02 0.37 0.23 -0.55 8.24 8.27 1cmgA15 VAL 136 HA -0.12 0.17 0.93 -0.75 4.13 4.36 1cmgA15 VAL 136 HB -0.02 -0.01 0.07 -0.04 2.12 2.13 1cmgA15 VAL 136 HG13 0.14 0.05 0.04 -0.04 0.97 1.16 1cmgA15 VAL 136 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.73 1cmgA15 ASN 137 H -0.06 0.19 0.23 -0.55 8.53 8.34 1cmgA15 ASN 137 HA 0.03 0.33 0.80 -0.75 4.76 5.15 1cmgA15 ASN 137 HB2 -0.11 0.10 0.23 -0.04 2.88 3.06 1cmgA15 ASN 137 HB3 -1.39 0.06 -0.23 -0.04 2.79 1.19 1cmgA15 ASN 137 HD21 -0.03 0.09 -0.04 -0.04 7.03 7.01 1cmgA15 ASN 137 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1cmgA15 TYR 138 H -0.23 0.29 0.22 -0.55 8.29 8.02 1cmgA15 TYR 138 HA -1.20 0.14 0.47 -0.75 4.56 3.21 1cmgA15 TYR 138 HB2 -1.00 0.06 0.13 -0.04 3.06 2.21 1cmgA15 TYR 138 HB3 -0.35 -0.05 0.16 -0.04 2.98 2.71 1cmgA15 TYR 138 HD2 -0.50 -0.02 -0.04 -0.04 7.15 6.56 1cmgA15 TYR 138 HE2 0.03 0.09 -0.14 -0.04 6.85 6.78 1cmgA15 GLU 139 H -0.07 0.10 0.02 -0.55 8.60 8.10 1cmgA15 GLU 139 HA -0.22 0.12 0.40 -0.75 4.29 3.83 1cmgA15 GLU 139 HB2 -0.03 -0.10 0.13 -0.04 2.09 2.05 1cmgA15 GLU 139 HB3 -0.05 0.10 0.02 -0.04 1.99 2.02 1cmgA15 GLU 139 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1cmgA15 GLU 139 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1cmgA15 GLU 140 H -0.07 -0.00 -0.16 -0.55 8.60 7.82 1cmgA15 GLU 140 HA -0.07 0.12 0.44 -0.75 4.29 4.03 1cmgA15 GLU 140 HB2 -0.03 -0.15 0.18 -0.04 2.09 2.05 1cmgA15 GLU 140 HB3 -0.04 0.45 0.19 -0.04 1.99 2.54 1cmgA15 GLU 140 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 1cmgA15 GLU 140 HG3 -0.06 -0.13 0.11 -0.04 2.34 2.22 1cmgA15 PHE 141 H 0.09 0.27 -0.21 -0.55 8.34 7.93 1cmgA15 PHE 141 HA -0.06 0.06 0.42 -0.75 4.62 4.28 1cmgA15 PHE 141 HB2 0.23 -0.07 0.13 -0.04 3.15 3.40 1cmgA15 PHE 141 HB3 0.13 0.05 0.19 -0.04 3.06 3.39 1cmgA15 PHE 141 HD2 -0.04 -0.00 -0.16 -0.04 7.28 7.04 1cmgA15 PHE 141 HE2 -0.17 0.01 -0.06 -0.04 7.38 7.12 1cmgA15 PHE 141 HZ 0.23 0.03 -0.22 -0.04 7.32 7.31 1cmgA15 VAL 142 H -0.18 0.35 -0.53 -0.55 8.24 7.34 1cmgA15 VAL 142 HA -0.20 0.04 0.50 -0.75 4.13 3.71 1cmgA15 VAL 142 HB -0.31 0.19 0.24 -0.04 2.12 2.19 1cmgA15 VAL 142 HG13 -0.15 -0.03 -0.09 -0.04 0.97 0.66 1cmgA15 VAL 142 HG23 -1.03 -0.03 -0.05 -0.04 0.95 -0.20 1cmgA15 GLN 143 H -0.16 0.42 0.03 -0.55 8.47 8.22 1cmgA15 GLN 143 HA -0.10 -0.07 0.55 -0.75 4.36 3.98 1cmgA15 GLN 143 HB2 -0.10 0.05 0.18 -0.04 2.15 2.24 1cmgA15 GLN 143 HB3 -0.08 0.19 0.11 -0.04 2.02 2.20 1cmgA15 GLN 143 HG2 -0.08 -0.10 0.10 -0.04 2.40 2.28 1cmgA15 GLN 143 HG3 -0.08 -0.01 0.10 -0.04 2.39 2.36 1cmgA15 GLN 143 HE21 -0.05 0.31 0.13 -0.04 6.97 7.31 1cmgA15 GLN 143 HE22 -0.04 -0.07 0.03 -0.04 7.69 7.58 1cmgA15 MET 144 H -0.21 0.28 -0.34 -0.55 8.47 7.66 1cmgA15 MET 144 HA -0.14 0.16 0.54 -0.75 4.52 4.33 1cmgA15 MET 144 HB2 -0.21 0.05 0.10 -0.04 2.15 2.05 1cmgA15 MET 144 HB3 -0.24 -0.03 -0.08 -0.04 2.03 1.63 1cmgA15 MET 144 HG2 -0.11 0.03 -0.10 -0.04 2.63 2.41 1cmgA15 MET 144 HG3 -0.11 -0.05 0.01 -0.04 2.56 2.37 1cmgA15 MET 144 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 1cmgA15 MET 145 H -0.38 0.21 -0.35 -0.55 8.47 7.40 1cmgA15 MET 145 HA -0.26 0.14 0.74 -0.75 4.52 4.38 1cmgA15 MET 145 HB2 -1.32 0.13 0.13 -0.04 2.15 1.06 1cmgA15 MET 145 HB3 -0.36 -0.08 0.06 -0.04 2.03 1.61 1cmgA15 MET 145 HG2 0.05 -0.03 0.07 -0.04 2.63 2.68 1cmgA15 MET 145 HG3 -0.09 -0.01 0.18 -0.04 2.56 2.59 1cmgA15 MET 145 HE3 0.06 -0.00 0.02 -0.04 2.10 2.14 1cmgA15 THR 146 H -0.16 0.22 -0.38 -0.55 8.28 7.41 1cmgA15 THR 146 HA -0.05 0.08 0.60 -0.75 4.39 4.27 1cmgA15 THR 146 HB -0.05 -0.03 -0.31 -0.04 4.32 3.89 1cmgA15 THR 146 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 1cmgA15 ALA 147 H -0.10 0.42 0.17 -0.55 8.40 8.35 1cmgA15 ALA 147 HA -0.04 0.03 0.66 -0.75 4.34 4.23 1cmgA15 ALA 147 HB3 -0.06 -0.01 0.16 -0.04 1.41 1.46 1cmgA15 LYS 148 H -0.05 0.27 -0.02 -0.55 8.42 8.07 1cmgA15 LYS 148 HA -0.06 0.20 0.19 -0.75 4.32 3.89 1cmgA15 LYS 148 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.81 1cmgA15 LYS 148 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.76 1cmgA15 LYS 148 HG2 -0.04 0.09 0.02 -0.04 1.46 1.48 1cmgA15 LYS 148 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.33 1cmgA15 LYS 148 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 1cmgA15 LYS 148 HD3 -0.07 0.05 -0.36 -0.04 1.68 1.25 1cmgA15 LYS 148 HE2 -0.05 -0.08 -0.07 -0.04 2.99 2.75 1cmgA15 LYS 148 HE3 -0.08 0.18 -0.19 -0.04 2.99 2.87