============================================================================= 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 -4.416 4.865 1.144 -99.200 -91.000 PHE 17 1.000 -0.783 -1.988 3.527 -99.200 -91.000 TYR 24 0.840 -0.424 10.105 -2.774 -99.200 -91.000 HIS 32 0.900 3.348 -1.020 10.779 -99.200 -91.000 TYR 63 0.840 -9.449 3.805 -1.804 -99.200 -91.000 PHE 66 1.000 -4.203 -0.342 0.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmgA18 MET 76 HA 0.01 -0.02 0.13 -0.75 4.52 3.88 1cmgA18 MET 76 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 1cmgA18 MET 76 HB3 0.01 0.01 -0.06 -0.04 2.03 1.95 1cmgA18 MET 76 HG2 0.01 0.05 0.07 -0.04 2.63 2.71 1cmgA18 MET 76 HG3 0.01 0.02 0.06 -0.04 2.56 2.60 1cmgA18 MET 76 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1cmgA18 LYS 77 H 0.01 0.21 0.09 -0.55 8.42 8.17 1cmgA18 LYS 77 HA 0.01 0.13 0.69 -0.75 4.32 4.40 1cmgA18 LYS 77 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.71 1cmgA18 LYS 77 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.72 1cmgA18 LYS 77 HG2 0.01 0.06 0.15 -0.04 1.46 1.64 1cmgA18 LYS 77 HG3 0.01 0.03 -0.16 -0.04 1.46 1.29 1cmgA18 LYS 77 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1cmgA18 LYS 77 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1cmgA18 LYS 77 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1cmgA18 LYS 77 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1cmgA18 ASP 78 H 0.01 0.11 0.08 -0.55 8.40 8.06 1cmgA18 ASP 78 HA 0.02 -0.03 0.39 -0.75 4.63 4.25 1cmgA18 ASP 78 HB2 0.01 -0.04 -0.01 -0.04 2.71 2.64 1cmgA18 ASP 78 HB3 0.01 0.11 -0.08 -0.04 2.70 2.70 1cmgA18 THR 79 H 0.02 0.01 -0.01 -0.55 8.28 7.75 1cmgA18 THR 79 HA 0.02 0.03 0.28 -0.75 4.39 3.96 1cmgA18 THR 79 HB 0.03 -0.17 -0.16 -0.04 4.32 3.97 1cmgA18 THR 79 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1cmgA18 ASP 80 H 0.02 0.05 0.16 -0.55 8.40 8.08 1cmgA18 ASP 80 HA 0.01 0.17 0.38 -0.75 4.63 4.45 1cmgA18 ASP 80 HB2 0.02 -0.13 0.25 -0.04 2.71 2.81 1cmgA18 ASP 80 HB3 0.02 0.01 0.17 -0.04 2.70 2.85 1cmgA18 SER 81 H 0.02 -0.07 0.13 -0.55 8.46 8.00 1cmgA18 SER 81 HA 0.04 0.11 0.40 -0.75 4.49 4.28 1cmgA18 SER 81 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 1cmgA18 SER 81 HB3 0.03 0.00 0.17 -0.04 3.93 4.08 1cmgA18 GLU 82 H 0.03 -0.02 0.16 -0.55 8.60 8.22 1cmgA18 GLU 82 HA 0.05 0.26 0.73 -0.75 4.29 4.59 1cmgA18 GLU 82 HB2 0.04 0.09 0.06 -0.04 2.09 2.23 1cmgA18 GLU 82 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1cmgA18 GLU 82 HG2 0.03 -0.27 0.20 -0.04 2.34 2.26 1cmgA18 GLU 82 HG3 0.03 0.10 -0.08 -0.04 2.34 2.35 1cmgA18 GLU 83 H 0.04 0.03 0.05 -0.55 8.60 8.17 1cmgA18 GLU 83 HA 0.05 0.20 0.64 -0.75 4.29 4.43 1cmgA18 GLU 83 HB2 0.03 -0.04 0.03 -0.04 2.09 2.08 1cmgA18 GLU 83 HB3 0.03 0.07 0.00 -0.04 1.99 2.04 1cmgA18 GLU 83 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1cmgA18 GLU 83 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 1cmgA18 GLU 84 H 0.07 -0.04 -0.43 -0.55 8.60 7.64 1cmgA18 GLU 84 HA 0.08 0.09 0.30 -0.75 4.29 4.01 1cmgA18 GLU 84 HB2 0.06 -0.04 -0.04 -0.04 2.09 2.03 1cmgA18 GLU 84 HB3 0.08 0.10 -0.06 -0.04 1.99 2.06 1cmgA18 GLU 84 HG2 0.07 -0.04 0.03 -0.04 2.34 2.35 1cmgA18 GLU 84 HG3 0.05 0.13 -0.00 -0.04 2.34 2.48 1cmgA18 ILE 85 H 0.14 0.21 -0.39 -0.55 8.25 7.66 1cmgA18 ILE 85 HA 0.30 0.09 0.34 -0.75 4.18 4.16 1cmgA18 ILE 85 HB 0.29 0.04 -0.03 -0.04 1.89 2.14 1cmgA18 ILE 85 HG12 0.03 0.08 -0.04 -0.04 1.49 1.51 1cmgA18 ILE 85 HG13 0.10 -0.10 -0.03 -0.04 1.21 1.14 1cmgA18 ILE 85 HG23 0.21 -0.00 -0.08 -0.04 0.93 1.01 1cmgA18 ILE 85 HD13 0.05 0.04 0.05 -0.04 0.88 0.98 1cmgA18 ARG 86 H 0.21 0.14 -0.45 -0.55 8.46 7.80 1cmgA18 ARG 86 HA -0.25 -0.01 0.30 -0.75 4.34 3.63 1cmgA18 ARG 86 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 1cmgA18 ARG 86 HB3 -0.09 0.01 -0.05 -0.04 1.80 1.63 1cmgA18 ARG 86 HG2 -0.85 -0.04 0.05 -0.04 1.67 0.79 1cmgA18 ARG 86 HG3 -0.11 0.05 0.06 -0.04 1.67 1.63 1cmgA18 ARG 86 HD2 -0.20 -0.01 0.01 -0.04 3.22 2.98 1cmgA18 ARG 86 HD3 -0.10 -0.00 0.01 -0.04 3.22 3.09 1cmgA18 GLU 87 H 0.13 0.33 -0.57 -0.55 8.60 7.95 1cmgA18 GLU 87 HA 0.08 0.08 0.66 -0.75 4.29 4.35 1cmgA18 GLU 87 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 1cmgA18 GLU 87 HB3 0.06 -0.01 0.01 -0.04 1.99 2.01 1cmgA18 GLU 87 HG2 0.04 -0.06 -0.13 -0.04 2.34 2.14 1cmgA18 GLU 87 HG3 0.06 0.14 0.03 -0.04 2.34 2.53 1cmgA18 ALA 88 H 0.20 0.53 0.12 -0.55 8.40 8.71 1cmgA18 ALA 88 HA 0.23 0.01 0.31 -0.75 4.34 4.13 1cmgA18 ALA 88 HB3 0.44 0.01 0.05 -0.04 1.41 1.87 1cmgA18 PHE 89 H 0.28 0.37 -0.98 -0.55 8.34 7.45 1cmgA18 PHE 89 HA -2.14 0.01 0.31 -0.75 4.62 2.05 1cmgA18 PHE 89 HB2 0.19 0.03 -0.03 -0.04 3.15 3.30 1cmgA18 PHE 89 HB3 -0.04 0.19 0.04 -0.04 3.06 3.21 1cmgA18 PHE 89 HD2 -0.29 0.07 -0.17 -0.04 7.28 6.85 1cmgA18 PHE 89 HE2 -0.05 -0.05 -0.43 -0.04 7.38 6.81 1cmgA18 PHE 89 HZ -0.08 0.04 -0.51 -0.04 7.32 6.73 1cmgA18 ARG 90 H 0.11 0.35 0.00 -0.55 8.46 8.37 1cmgA18 ARG 90 HA -0.21 -0.13 0.41 -0.75 4.34 3.65 1cmgA18 ARG 90 HB2 0.06 0.07 0.20 -0.04 1.90 2.19 1cmgA18 ARG 90 HB3 0.00 0.06 -0.05 -0.04 1.80 1.76 1cmgA18 ARG 90 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 1cmgA18 ARG 90 HG3 0.13 -0.04 -0.01 -0.04 1.67 1.71 1cmgA18 ARG 90 HD2 0.04 0.02 -0.00 -0.04 3.22 3.23 1cmgA18 ARG 90 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1cmgA18 VAL 91 H 0.00 0.44 -0.49 -0.55 8.24 7.65 1cmgA18 VAL 91 HA -0.02 -0.02 0.22 -0.75 4.13 3.55 1cmgA18 VAL 91 HB 0.21 0.34 0.08 -0.04 2.12 2.71 1cmgA18 VAL 91 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.71 1cmgA18 VAL 91 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1cmgA18 PHE 92 H 0.04 0.37 -0.63 -0.55 8.34 7.56 1cmgA18 PHE 92 HA -0.05 0.08 0.57 -0.75 4.62 4.46 1cmgA18 PHE 92 HB2 -0.56 0.14 0.12 -0.04 3.15 2.81 1cmgA18 PHE 92 HB3 -0.18 -0.15 -0.09 -0.04 3.06 2.60 1cmgA18 PHE 92 HD2 -0.04 0.14 0.01 -0.04 7.28 7.34 1cmgA18 PHE 92 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 1cmgA18 PHE 92 HZ 0.09 0.02 -0.08 -0.04 7.32 7.31 1cmgA18 ASP 93 H -0.39 0.43 0.05 -0.55 8.40 7.94 1cmgA18 ASP 93 HA -0.11 -0.14 0.56 -0.75 4.63 4.18 1cmgA18 ASP 93 HB2 -0.61 0.00 -0.16 -0.04 2.71 1.90 1cmgA18 ASP 93 HB3 -0.28 0.02 0.09 -0.04 2.70 2.50 1cmgA18 LYS 94 H -0.04 0.03 0.30 -0.55 8.42 8.16 1cmgA18 LYS 94 HA -0.05 0.31 0.66 -0.75 4.32 4.49 1cmgA18 LYS 94 HB2 -0.05 -0.13 0.13 -0.04 1.87 1.78 1cmgA18 LYS 94 HB3 -0.07 0.03 0.08 -0.04 1.79 1.79 1cmgA18 LYS 94 HG2 -0.06 0.23 -0.14 -0.04 1.46 1.45 1cmgA18 LYS 94 HG3 -0.09 -0.10 0.09 -0.04 1.46 1.31 1cmgA18 LYS 94 HD2 -0.14 -0.05 0.03 -0.04 1.69 1.49 1cmgA18 LYS 94 HD3 -0.16 0.13 -0.02 -0.04 1.68 1.60 1cmgA18 LYS 94 HE2 -0.99 0.06 0.02 -0.04 2.99 2.03 1cmgA18 LYS 94 HE3 -0.32 -0.08 0.03 -0.04 2.99 2.58 1cmgA18 ASP 95 H -0.01 -0.01 0.05 -0.55 8.40 7.89 1cmgA18 ASP 95 HA -0.00 0.20 0.49 -0.75 4.63 4.56 1cmgA18 ASP 95 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1cmgA18 ASP 95 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1cmgA18 GLY 96 H -0.00 0.12 -0.98 -0.55 8.43 7.02 1cmgA18 GLY 96 HA2 0.04 0.01 0.18 -0.51 4.01 3.73 1cmgA18 GLY 96 HA3 0.02 0.10 0.23 -0.51 4.01 3.86 1cmgA18 ASN 97 H 0.09 -0.15 -0.37 -0.55 8.53 7.55 1cmgA18 ASN 97 HA 0.06 0.29 0.91 -0.75 4.76 5.26 1cmgA18 ASN 97 HB2 0.05 0.15 -0.02 -0.04 2.88 3.02 1cmgA18 ASN 97 HB3 0.09 -0.17 0.05 -0.04 2.79 2.72 1cmgA18 ASN 97 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1cmgA18 ASN 97 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 1cmgA18 GLY 98 H 0.23 -0.06 0.09 -0.55 8.43 8.14 1cmgA18 GLY 98 HA2 0.25 0.03 0.24 -0.51 4.01 4.02 1cmgA18 GLY 98 HA3 0.19 0.22 0.72 -0.51 4.01 4.63 1cmgA18 TYR 99 H 0.32 -0.00 0.14 -0.55 8.29 8.20 1cmgA18 TYR 99 HA 0.32 0.29 1.06 -0.75 4.56 5.47 1cmgA18 TYR 99 HB2 0.09 -0.05 -0.04 -0.04 3.06 3.02 1cmgA18 TYR 99 HB3 0.08 -0.01 -0.08 -0.04 2.98 2.94 1cmgA18 TYR 99 HD2 0.08 -0.03 -0.23 -0.04 7.15 6.92 1cmgA18 TYR 99 HE2 0.04 -0.08 -0.07 -0.04 6.85 6.71 1cmgA18 ILE 100 H 0.01 0.53 0.18 -0.55 8.25 8.42 1cmgA18 ILE 100 HA 0.00 0.08 0.93 -0.75 4.18 4.44 1cmgA18 ILE 100 HB -0.04 -0.06 -0.01 -0.04 1.89 1.74 1cmgA18 ILE 100 HG12 -0.38 0.04 -0.26 -0.04 1.49 0.85 1cmgA18 ILE 100 HG13 -0.45 -0.14 -0.52 -0.04 1.21 0.05 1cmgA18 ILE 100 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1cmgA18 ILE 100 HD13 -0.67 0.06 -0.15 -0.04 0.88 0.08 1cmgA18 SER 101 H 0.04 0.08 0.15 -0.55 8.46 8.19 1cmgA18 SER 101 HA 0.08 0.25 0.80 -0.75 4.49 4.87 1cmgA18 SER 101 HB2 0.04 -0.13 0.20 -0.04 3.95 4.01 1cmgA18 SER 101 HB3 0.06 0.13 0.07 -0.04 3.93 4.15 1cmgA18 ALA 102 H 0.05 0.20 0.17 -0.55 8.40 8.27 1cmgA18 ALA 102 HA 0.05 0.18 0.44 -0.75 4.34 4.26 1cmgA18 ALA 102 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1cmgA18 ALA 103 H 0.03 0.09 0.01 -0.55 8.40 7.99 1cmgA18 ALA 103 HA 0.03 0.14 0.42 -0.75 4.34 4.18 1cmgA18 ALA 103 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1cmgA18 GLU 104 H 0.04 -0.02 -0.29 -0.55 8.60 7.78 1cmgA18 GLU 104 HA 0.05 0.12 0.47 -0.75 4.29 4.18 1cmgA18 GLU 104 HB2 0.03 -0.12 0.10 -0.04 2.09 2.06 1cmgA18 GLU 104 HB3 0.02 0.52 0.19 -0.04 1.99 2.68 1cmgA18 GLU 104 HG2 -0.02 0.14 0.15 -0.04 2.34 2.57 1cmgA18 GLU 104 HG3 0.01 -0.10 0.11 -0.04 2.34 2.32 1cmgA18 LEU 105 H 0.07 0.12 -0.73 -0.55 8.37 7.28 1cmgA18 LEU 105 HA 0.21 0.07 0.49 -0.75 4.35 4.37 1cmgA18 LEU 105 HB2 0.08 0.14 0.18 -0.04 1.64 1.99 1cmgA18 LEU 105 HB3 0.07 0.01 0.04 -0.04 1.64 1.71 1cmgA18 LEU 105 HG 0.13 -0.02 -0.04 -0.04 1.64 1.66 1cmgA18 LEU 105 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 1cmgA18 LEU 105 HD23 0.15 0.01 0.04 -0.04 0.89 1.04 1cmgA18 ARG 106 H 0.06 0.37 -0.17 -0.55 8.46 8.16 1cmgA18 ARG 106 HA 0.04 0.04 0.56 -0.75 4.34 4.22 1cmgA18 ARG 106 HB2 0.05 0.05 0.19 -0.04 1.90 2.14 1cmgA18 ARG 106 HB3 0.03 0.04 0.12 -0.04 1.80 1.95 1cmgA18 ARG 106 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 1cmgA18 ARG 106 HG3 0.04 -0.07 0.15 -0.04 1.67 1.75 1cmgA18 ARG 106 HD2 0.02 0.36 -0.10 -0.04 3.22 3.47 1cmgA18 ARG 106 HD3 0.03 -0.20 -0.15 -0.04 3.22 2.85 1cmgA18 HIS 107 H 0.11 0.44 0.02 -0.55 8.41 8.43 1cmgA18 HIS 107 HA -0.04 0.01 0.34 -0.75 4.63 4.18 1cmgA18 HIS 107 HB2 -0.04 -0.06 0.14 -0.04 3.26 3.26 1cmgA18 HIS 107 HB3 -0.07 0.15 0.14 -0.04 3.20 3.38 1cmgA18 HIS 107 HD2 -0.15 0.16 -0.02 -0.04 6.97 6.91 1cmgA18 HIS 107 HE1 -0.06 -0.02 0.04 -0.04 7.75 7.66 1cmgA18 VAL 108 H -0.08 0.10 -0.78 -0.55 8.24 6.93 1cmgA18 VAL 108 HA -0.44 0.21 0.98 -0.75 4.13 4.12 1cmgA18 VAL 108 HB -0.46 0.02 0.05 -0.04 2.12 1.69 1cmgA18 VAL 108 HG13 -0.78 -0.01 -0.09 -0.04 0.97 0.05 1cmgA18 VAL 108 HG23 -0.75 0.06 -0.14 -0.04 0.95 0.07 1cmgA18 MET 109 H 0.03 0.43 0.07 -0.55 8.47 8.45 1cmgA18 MET 109 HA 0.08 0.05 0.38 -0.75 4.52 4.27 1cmgA18 MET 109 HB2 0.06 0.17 0.22 -0.04 2.15 2.55 1cmgA18 MET 109 HB3 0.05 -0.05 0.04 -0.04 2.03 2.03 1cmgA18 MET 109 HG2 0.20 0.01 0.11 -0.04 2.63 2.91 1cmgA18 MET 109 HG3 0.09 -0.08 0.04 -0.04 2.56 2.57 1cmgA18 MET 109 HE3 0.20 0.00 -0.06 -0.04 2.10 2.20 1cmgA18 THR 110 H -0.05 0.33 -0.67 -0.55 8.28 7.34 1cmgA18 THR 110 HA -0.01 0.08 0.11 -0.75 4.39 3.82 1cmgA18 THR 110 HB -0.01 -0.13 -0.00 -0.04 4.32 4.14 1cmgA18 THR 110 HG23 -0.06 0.07 -0.15 -0.04 1.22 1.04 1cmgA18 ASN 111 H -0.10 0.30 -0.29 -0.55 8.53 7.90 1cmgA18 ASN 111 HA -0.06 0.02 0.36 -0.75 4.76 4.33 1cmgA18 ASN 111 HB2 -0.17 0.02 0.18 -0.04 2.88 2.87 1cmgA18 ASN 111 HB3 -0.10 0.12 0.13 -0.04 2.79 2.90 1cmgA18 ASN 111 HD21 -0.06 -0.00 0.11 -0.04 7.03 7.04 1cmgA18 ASN 111 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.66 1cmgA18 LEU 112 H -0.02 0.12 -0.50 -0.55 8.37 7.42 1cmgA18 LEU 112 HA -0.01 0.18 0.79 -0.75 4.35 4.56 1cmgA18 LEU 112 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1cmgA18 LEU 112 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 1cmgA18 LEU 112 HG -0.01 -0.10 -0.28 -0.04 1.64 1.21 1cmgA18 LEU 112 HD13 0.04 0.03 -0.12 -0.04 0.93 0.83 1cmgA18 LEU 112 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1cmgA18 GLY 113 H -0.00 0.08 -0.30 -0.55 8.43 7.65 1cmgA18 GLY 113 HA2 0.01 0.14 0.84 -0.51 4.01 4.48 1cmgA18 GLY 113 HA3 0.01 0.11 0.39 -0.51 4.01 4.00 1cmgA18 GLU 114 H -0.00 0.14 -0.47 -0.55 8.60 7.72 1cmgA18 GLU 114 HA -0.00 0.02 0.31 -0.75 4.29 3.87 1cmgA18 GLU 114 HB2 0.00 0.21 -0.12 -0.04 2.09 2.14 1cmgA18 GLU 114 HB3 0.00 -0.05 0.13 -0.04 1.99 2.03 1cmgA18 GLU 114 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1cmgA18 GLU 114 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 1cmgA18 LYS 115 H 0.00 0.27 0.36 -0.55 8.42 8.50 1cmgA18 LYS 115 HA 0.00 0.12 0.77 -0.75 4.32 4.46 1cmgA18 LYS 115 HB2 0.00 -0.02 -0.13 -0.04 1.87 1.68 1cmgA18 LYS 115 HB3 0.01 -0.08 -0.06 -0.04 1.79 1.61 1cmgA18 LYS 115 HG2 0.00 0.01 0.07 -0.04 1.46 1.51 1cmgA18 LYS 115 HG3 0.00 0.03 -0.05 -0.04 1.46 1.41 1cmgA18 LYS 115 HD2 0.01 -0.08 -0.18 -0.04 1.69 1.40 1cmgA18 LYS 115 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 1cmgA18 LYS 115 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1cmgA18 LYS 115 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 1cmgA18 LEU 116 H 0.01 0.19 0.02 -0.55 8.37 8.04 1cmgA18 LEU 116 HA 0.01 0.15 0.93 -0.75 4.35 4.69 1cmgA18 LEU 116 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1cmgA18 LEU 116 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1cmgA18 LEU 116 HG 0.03 -0.00 -0.12 -0.04 1.64 1.51 1cmgA18 LEU 116 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.77 1cmgA18 LEU 116 HD23 0.01 0.02 -0.40 -0.04 0.89 0.49 1cmgA18 THR 117 H 0.01 0.17 0.06 -0.55 8.28 7.98 1cmgA18 THR 117 HA 0.01 0.19 0.45 -0.75 4.39 4.28 1cmgA18 THR 117 HB 0.01 -0.23 0.19 -0.04 4.32 4.25 1cmgA18 THR 117 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 1cmgA18 ASP 118 H 0.01 0.18 0.17 -0.55 8.40 8.22 1cmgA18 ASP 118 HA 0.02 0.17 0.60 -0.75 4.63 4.67 1cmgA18 ASP 118 HB2 0.01 -0.02 0.22 -0.04 2.71 2.88 1cmgA18 ASP 118 HB3 0.02 0.06 0.03 -0.04 2.70 2.76 1cmgA18 GLU 119 H 0.01 0.13 0.10 -0.55 8.60 8.29 1cmgA18 GLU 119 HA 0.01 0.11 0.38 -0.75 4.29 4.05 1cmgA18 GLU 119 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1cmgA18 GLU 119 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1cmgA18 GLU 119 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1cmgA18 GLU 119 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1cmgA18 GLU 120 H 0.01 -0.11 -0.79 -0.55 8.60 7.17 1cmgA18 GLU 120 HA 0.01 0.17 0.47 -0.75 4.29 4.19 1cmgA18 GLU 120 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1cmgA18 GLU 120 HB3 0.01 -0.09 0.02 -0.04 1.99 1.89 1cmgA18 GLU 120 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1cmgA18 GLU 120 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.14 1cmgA18 VAL 121 H 0.02 0.37 -0.28 -0.55 8.24 7.81 1cmgA18 VAL 121 HA 0.03 0.05 0.34 -0.75 4.13 3.80 1cmgA18 VAL 121 HB 0.03 0.06 0.20 -0.04 2.12 2.37 1cmgA18 VAL 121 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1cmgA18 VAL 121 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1cmgA18 ASP 122 H 0.02 0.44 -0.27 -0.55 8.40 8.04 1cmgA18 ASP 122 HA 0.02 -0.01 0.34 -0.75 4.63 4.24 1cmgA18 ASP 122 HB2 0.02 0.16 0.04 -0.04 2.71 2.88 1cmgA18 ASP 122 HB3 0.02 0.02 -0.00 -0.04 2.70 2.69 1cmgA18 GLU 123 H 0.02 0.36 -0.59 -0.55 8.60 7.85 1cmgA18 GLU 123 HA 0.01 0.04 0.50 -0.75 4.29 4.09 1cmgA18 GLU 123 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 1cmgA18 GLU 123 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1cmgA18 GLU 123 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 1cmgA18 GLU 123 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1cmgA18 MET 124 H 0.02 0.37 -0.03 -0.55 8.47 8.28 1cmgA18 MET 124 HA 0.01 0.08 0.43 -0.75 4.52 4.28 1cmgA18 MET 124 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 1cmgA18 MET 124 HB3 0.02 -0.01 0.04 -0.04 2.03 2.04 1cmgA18 MET 124 HG2 0.01 -0.00 -0.01 -0.04 2.63 2.59 1cmgA18 MET 124 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.51 1cmgA18 MET 124 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1cmgA18 ILE 125 H 0.02 0.45 -0.36 -0.55 8.25 7.81 1cmgA18 ILE 125 HA 0.01 0.00 0.48 -0.75 4.18 3.92 1cmgA18 ILE 125 HB 0.02 0.15 0.10 -0.04 1.89 2.12 1cmgA18 ILE 125 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.32 1cmgA18 ILE 125 HG13 0.03 0.12 -0.13 -0.04 1.21 1.19 1cmgA18 ILE 125 HG23 0.03 0.04 -0.25 -0.04 0.93 0.71 1cmgA18 ILE 125 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 1cmgA18 ARG 126 H 0.01 0.44 -0.17 -0.55 8.46 8.18 1cmgA18 ARG 126 HA 0.01 -0.03 0.30 -0.75 4.34 3.87 1cmgA18 ARG 126 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 1cmgA18 ARG 126 HB3 0.01 0.09 0.19 -0.04 1.80 2.05 1cmgA18 ARG 126 HG2 0.01 -0.12 0.17 -0.04 1.67 1.68 1cmgA18 ARG 126 HG3 0.00 0.09 -0.07 -0.04 1.67 1.65 1cmgA18 ARG 126 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.03 1cmgA18 ARG 126 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.02 1cmgA18 GLU 127 H -0.00 0.18 -0.67 -0.55 8.60 7.56 1cmgA18 GLU 127 HA -0.01 0.12 0.63 -0.75 4.29 4.27 1cmgA18 GLU 127 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 1cmgA18 GLU 127 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.97 1cmgA18 GLU 127 HG2 -0.00 -0.07 -0.09 -0.04 2.34 2.14 1cmgA18 GLU 127 HG3 -0.00 0.24 0.12 -0.04 2.34 2.65 1cmgA18 ALA 128 H -0.01 0.13 -0.35 -0.55 8.40 7.62 1cmgA18 ALA 128 HA -0.04 0.16 0.79 -0.75 4.34 4.49 1cmgA18 ALA 128 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.37 1cmgA18 ASP 129 H -0.00 0.23 0.13 -0.55 8.40 8.21 1cmgA18 ASP 129 HA -0.01 -0.18 0.35 -0.75 4.63 4.04 1cmgA18 ASP 129 HB2 0.02 0.05 -0.05 -0.04 2.71 2.69 1cmgA18 ASP 129 HB3 0.02 0.20 -0.11 -0.04 2.70 2.76 1cmgA18 ILE 130 H 0.01 -0.12 0.15 -0.55 8.25 7.74 1cmgA18 ILE 130 HA -0.00 0.31 0.67 -0.75 4.18 4.40 1cmgA18 ILE 130 HB 0.01 -0.23 0.16 -0.04 1.89 1.79 1cmgA18 ILE 130 HG12 -0.01 -0.12 0.04 -0.04 1.49 1.36 1cmgA18 ILE 130 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.11 1cmgA18 ILE 130 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 1cmgA18 ILE 130 HD13 -0.02 0.08 -0.04 -0.04 0.88 0.87 1cmgA18 ASP 131 H 0.03 -0.06 0.02 -0.55 8.40 7.83 1cmgA18 ASP 131 HA 0.02 0.11 0.26 -0.75 4.63 4.27 1cmgA18 ASP 131 HB2 0.01 0.30 -0.11 -0.04 2.71 2.86 1cmgA18 ASP 131 HB3 0.01 -0.07 0.00 -0.04 2.70 2.61 1cmgA18 GLY 132 H 0.05 0.02 0.02 -0.55 8.43 7.97 1cmgA18 GLY 132 HA2 0.04 0.29 0.88 -0.51 4.01 4.72 1cmgA18 GLY 132 HA3 0.08 -0.10 0.41 -0.51 4.01 3.90 1cmgA18 ASP 133 H 0.09 -0.14 0.23 -0.55 8.40 8.03 1cmgA18 ASP 133 HA 0.04 0.31 0.86 -0.75 4.63 5.08 1cmgA18 ASP 133 HB2 0.04 0.04 -0.00 -0.04 2.71 2.75 1cmgA18 ASP 133 HB3 0.03 0.10 -0.02 -0.04 2.70 2.77 1cmgA18 GLY 134 H 0.08 -0.28 0.24 -0.55 8.43 7.92 1cmgA18 GLY 134 HA2 0.04 0.09 0.20 -0.51 4.01 3.83 1cmgA18 GLY 134 HA3 0.05 0.26 0.87 -0.51 4.01 4.67 1cmgA18 GLN 135 H 0.13 -0.25 0.22 -0.55 8.47 8.02 1cmgA18 GLN 135 HA 0.10 0.25 0.93 -0.75 4.36 4.88 1cmgA18 GLN 135 HB2 0.22 -0.05 -0.01 -0.04 2.15 2.26 1cmgA18 GLN 135 HB3 0.55 0.01 -0.01 -0.04 2.02 2.53 1cmgA18 GLN 135 HG2 0.31 0.07 0.09 -0.04 2.40 2.83 1cmgA18 GLN 135 HG3 0.15 0.01 0.18 -0.04 2.39 2.68 1cmgA18 GLN 135 HE21 0.09 0.02 -0.08 -0.04 6.97 6.96 1cmgA18 GLN 135 HE22 0.12 -0.10 -0.14 -0.04 7.69 7.52 1cmgA18 VAL 136 H 0.01 0.45 0.29 -0.55 8.24 8.44 1cmgA18 VAL 136 HA -0.09 0.15 0.88 -0.75 4.13 4.32 1cmgA18 VAL 136 HB -0.00 -0.03 0.05 -0.04 2.12 2.10 1cmgA18 VAL 136 HG13 0.11 0.05 -0.07 -0.04 0.97 1.02 1cmgA18 VAL 136 HG23 0.01 0.04 -0.13 -0.04 0.95 0.84 1cmgA18 ASN 137 H -0.08 0.15 0.17 -0.55 8.53 8.23 1cmgA18 ASN 137 HA -0.10 0.29 0.75 -0.75 4.76 4.95 1cmgA18 ASN 137 HB2 -0.39 0.22 0.24 -0.04 2.88 2.91 1cmgA18 ASN 137 HB3 -0.95 0.01 -0.23 -0.04 2.79 1.58 1cmgA18 ASN 137 HD21 0.02 0.20 0.16 -0.04 7.03 7.37 1cmgA18 ASN 137 HD22 0.00 0.02 0.12 -0.04 7.74 7.84 1cmgA18 TYR 138 H -0.40 0.32 0.21 -0.55 8.29 7.87 1cmgA18 TYR 138 HA -0.75 0.15 0.45 -0.75 4.56 3.65 1cmgA18 TYR 138 HB2 -1.03 0.08 0.12 -0.04 3.06 2.18 1cmgA18 TYR 138 HB3 -0.37 -0.01 0.14 -0.04 2.98 2.70 1cmgA18 TYR 138 HD2 -0.17 0.01 -0.07 -0.04 7.15 6.88 1cmgA18 TYR 138 HE2 0.06 0.05 -0.45 -0.04 6.85 6.47 1cmgA18 GLU 139 H -0.10 0.10 -0.04 -0.55 8.60 8.02 1cmgA18 GLU 139 HA -0.26 0.14 0.48 -0.75 4.29 3.90 1cmgA18 GLU 139 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 1cmgA18 GLU 139 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 1cmgA18 GLU 139 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.30 1cmgA18 GLU 139 HG3 -0.09 0.01 0.11 -0.04 2.34 2.33 1cmgA18 GLU 140 H -0.08 -0.02 -0.24 -0.55 8.60 7.71 1cmgA18 GLU 140 HA -0.07 0.23 0.51 -0.75 4.29 4.21 1cmgA18 GLU 140 HB2 -0.03 -0.18 -0.01 -0.04 2.09 1.83 1cmgA18 GLU 140 HB3 -0.04 0.33 -0.16 -0.04 1.99 2.09 1cmgA18 GLU 140 HG2 -0.03 0.13 -0.02 -0.04 2.34 2.38 1cmgA18 GLU 140 HG3 -0.06 -0.15 0.04 -0.04 2.34 2.13 1cmgA18 PHE 141 H 0.06 0.19 -0.38 -0.55 8.34 7.66 1cmgA18 PHE 141 HA -0.11 0.13 0.51 -0.75 4.62 4.40 1cmgA18 PHE 141 HB2 0.15 -0.08 0.03 -0.04 3.15 3.20 1cmgA18 PHE 141 HB3 0.25 0.03 0.15 -0.04 3.06 3.44 1cmgA18 PHE 141 HD2 -0.16 -0.01 -0.19 -0.04 7.28 6.88 1cmgA18 PHE 141 HE2 -0.90 0.00 -0.15 -0.04 7.38 6.29 1cmgA18 PHE 141 HZ 0.01 0.03 -0.27 -0.04 7.32 7.05 1cmgA18 VAL 142 H -0.20 0.27 -0.34 -0.55 8.24 7.42 1cmgA18 VAL 142 HA -0.26 0.08 0.48 -0.75 4.13 3.67 1cmgA18 VAL 142 HB -0.37 0.03 0.23 -0.04 2.12 1.97 1cmgA18 VAL 142 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.62 1cmgA18 VAL 142 HG23 -1.14 -0.06 -0.03 -0.04 0.95 -0.31 1cmgA18 GLN 143 H -0.19 0.34 0.02 -0.55 8.47 8.09 1cmgA18 GLN 143 HA -0.12 -0.01 0.39 -0.75 4.36 3.86 1cmgA18 GLN 143 HB2 -0.11 0.08 0.13 -0.04 2.15 2.21 1cmgA18 GLN 143 HB3 -0.09 0.10 0.05 -0.04 2.02 2.04 1cmgA18 GLN 143 HG2 -0.10 -0.08 0.08 -0.04 2.40 2.26 1cmgA18 GLN 143 HG3 -0.07 0.01 0.08 -0.04 2.39 2.36 1cmgA18 GLN 143 HE21 -0.06 0.07 0.05 -0.04 6.97 6.99 1cmgA18 GLN 143 HE22 -0.05 -0.00 0.05 -0.04 7.69 7.65 1cmgA18 MET 144 H -0.22 0.05 -0.86 -0.55 8.47 6.89 1cmgA18 MET 144 HA -0.14 0.25 0.55 -0.75 4.52 4.42 1cmgA18 MET 144 HB2 -0.21 0.14 0.10 -0.04 2.15 2.14 1cmgA18 MET 144 HB3 -0.20 -0.04 -0.09 -0.04 2.03 1.66 1cmgA18 MET 144 HG2 -0.09 -0.08 0.06 -0.04 2.63 2.49 1cmgA18 MET 144 HG3 -0.09 0.01 0.01 -0.04 2.56 2.45 1cmgA18 MET 144 HE3 -0.05 0.16 0.17 -0.04 2.10 2.33 1cmgA18 MET 145 H -0.48 0.29 -0.25 -0.55 8.47 7.48 1cmgA18 MET 145 HA -0.38 0.06 0.45 -0.75 4.52 3.89 1cmgA18 MET 145 HB2 -1.76 0.15 0.17 -0.04 2.15 0.67 1cmgA18 MET 145 HB3 -0.57 -0.07 0.09 -0.04 2.03 1.44 1cmgA18 MET 145 HG2 -0.21 0.02 0.14 -0.04 2.63 2.54 1cmgA18 MET 145 HG3 -0.46 -0.02 -0.00 -0.04 2.56 2.03 1cmgA18 MET 145 HE3 -0.01 0.00 -0.11 -0.04 2.10 1.95 1cmgA18 THR 146 H -0.20 0.18 -0.47 -0.55 8.28 7.24 1cmgA18 THR 146 HA -0.08 0.19 0.87 -0.75 4.39 4.61 1cmgA18 THR 146 HB -0.08 -0.05 -0.13 -0.04 4.32 4.02 1cmgA18 THR 146 HG23 -0.09 0.06 -0.10 -0.04 1.22 1.05 1cmgA18 ALA 147 H -0.12 0.09 -0.08 -0.55 8.40 7.75 1cmgA18 ALA 147 HA -0.05 0.05 0.62 -0.75 4.34 4.20 1cmgA18 ALA 147 HB3 -0.07 -0.06 0.27 -0.04 1.41 1.51 1cmgA18 LYS 148 H -0.06 0.39 -0.14 -0.55 8.42 8.06 1cmgA18 LYS 148 HA -0.06 0.17 0.19 -0.75 4.32 3.86 1cmgA18 LYS 148 HB2 -0.04 0.03 0.04 -0.04 1.87 1.86 1cmgA18 LYS 148 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1cmgA18 LYS 148 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1cmgA18 LYS 148 HG3 -0.05 0.08 -0.03 -0.04 1.46 1.41 1cmgA18 LYS 148 HD2 -0.06 0.09 -0.11 -0.04 1.69 1.57 1cmgA18 LYS 148 HD3 -0.05 0.03 -0.13 -0.04 1.68 1.50 1cmgA18 LYS 148 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 1cmgA18 LYS 148 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88