============================================================================= 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 -4.190 4.633 1.173 -99.200 -91.000 PHE 17 1.000 -0.692 -2.691 3.159 -99.200 -91.000 TYR 24 0.840 -0.175 10.863 -2.385 -99.200 -91.000 HIS 32 0.900 3.381 -0.744 11.225 -99.200 -91.000 TYR 63 0.840 -9.121 4.264 -1.777 -99.200 -91.000 PHE 66 1.000 -4.252 -0.505 -0.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmgA13 MET 76 HA 0.00 -0.08 0.16 -0.75 4.52 3.85 1cmgA13 MET 76 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1cmgA13 MET 76 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 1cmgA13 MET 76 HG2 0.00 0.10 -0.02 -0.04 2.63 2.68 1cmgA13 MET 76 HG3 0.00 -0.04 0.08 -0.04 2.56 2.56 1cmgA13 MET 76 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1cmgA13 LYS 77 H 0.00 0.08 0.08 -0.55 8.42 8.03 1cmgA13 LYS 77 HA 0.00 -0.03 0.36 -0.75 4.32 3.90 1cmgA13 LYS 77 HB2 0.00 0.12 -0.56 -0.04 1.87 1.40 1cmgA13 LYS 77 HB3 0.01 -0.14 0.18 -0.04 1.79 1.79 1cmgA13 LYS 77 HG2 0.00 -0.11 0.14 -0.04 1.46 1.46 1cmgA13 LYS 77 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1cmgA13 LYS 77 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1cmgA13 LYS 77 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1cmgA13 LYS 77 HE2 0.01 -0.10 0.07 -0.04 2.99 2.93 1cmgA13 LYS 77 HE3 0.00 0.01 0.05 -0.04 2.99 3.02 1cmgA13 ASP 78 H 0.01 -0.01 0.17 -0.55 8.40 8.02 1cmgA13 ASP 78 HA 0.01 0.30 0.85 -0.75 4.63 5.03 1cmgA13 ASP 78 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 1cmgA13 ASP 78 HB3 0.01 0.01 -0.05 -0.04 2.70 2.62 1cmgA13 THR 79 H 0.01 -0.08 0.06 -0.55 8.28 7.72 1cmgA13 THR 79 HA 0.01 -0.04 0.37 -0.75 4.39 3.98 1cmgA13 THR 79 HB 0.01 0.21 0.00 -0.04 4.32 4.50 1cmgA13 THR 79 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1cmgA13 ASP 80 H 0.01 0.07 0.06 -0.55 8.40 7.99 1cmgA13 ASP 80 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1cmgA13 ASP 80 HB2 0.02 0.02 0.21 -0.04 2.71 2.92 1cmgA13 ASP 80 HB3 0.02 -0.06 0.10 -0.04 2.70 2.71 1cmgA13 SER 81 H 0.02 0.29 0.28 -0.55 8.46 8.50 1cmgA13 SER 81 HA 0.03 0.17 0.82 -0.75 4.49 4.76 1cmgA13 SER 81 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1cmgA13 SER 81 HB3 0.03 0.02 0.15 -0.04 3.93 4.08 1cmgA13 GLU 82 H 0.04 0.09 -0.20 -0.55 8.60 7.98 1cmgA13 GLU 82 HA 0.07 0.20 0.62 -0.75 4.29 4.43 1cmgA13 GLU 82 HB2 0.08 0.05 0.07 -0.04 2.09 2.24 1cmgA13 GLU 82 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 1cmgA13 GLU 82 HG2 0.03 -0.12 0.04 -0.04 2.34 2.25 1cmgA13 GLU 82 HG3 0.04 0.05 -0.20 -0.04 2.34 2.19 1cmgA13 GLU 83 H 0.05 0.14 -0.15 -0.55 8.60 8.09 1cmgA13 GLU 83 HA 0.05 0.09 0.45 -0.75 4.29 4.13 1cmgA13 GLU 83 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1cmgA13 GLU 83 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 1cmgA13 GLU 83 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 1cmgA13 GLU 83 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1cmgA13 GLU 84 H 0.07 0.09 -0.63 -0.55 8.60 7.59 1cmgA13 GLU 84 HA 0.08 0.08 0.39 -0.75 4.29 4.07 1cmgA13 GLU 84 HB2 0.05 -0.04 0.07 -0.04 2.09 2.14 1cmgA13 GLU 84 HB3 0.08 0.11 -0.04 -0.04 1.99 2.10 1cmgA13 GLU 84 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 1cmgA13 GLU 84 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 1cmgA13 ILE 85 H 0.14 0.22 -0.34 -0.55 8.25 7.72 1cmgA13 ILE 85 HA 0.30 0.14 0.53 -0.75 4.18 4.39 1cmgA13 ILE 85 HB 0.23 0.05 0.11 -0.04 1.89 2.25 1cmgA13 ILE 85 HG12 0.02 0.06 0.03 -0.04 1.49 1.56 1cmgA13 ILE 85 HG13 0.10 -0.02 -0.08 -0.04 1.21 1.17 1cmgA13 ILE 85 HG23 0.20 -0.01 -0.06 -0.04 0.93 1.02 1cmgA13 ILE 85 HD13 0.06 0.00 0.11 -0.04 0.88 1.01 1cmgA13 ARG 86 H 0.23 0.30 -0.13 -0.55 8.46 8.31 1cmgA13 ARG 86 HA 0.15 -0.00 0.34 -0.75 4.34 4.07 1cmgA13 ARG 86 HB2 0.04 0.02 0.18 -0.04 1.90 2.10 1cmgA13 ARG 86 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 1cmgA13 ARG 86 HG2 -0.23 0.00 0.04 -0.04 1.67 1.44 1cmgA13 ARG 86 HG3 -0.52 -0.03 0.06 -0.04 1.67 1.14 1cmgA13 ARG 86 HD2 -0.20 -0.01 0.00 -0.04 3.22 2.97 1cmgA13 ARG 86 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 1cmgA13 GLU 87 H 0.14 0.30 -0.51 -0.55 8.60 7.98 1cmgA13 GLU 87 HA 0.08 0.07 0.61 -0.75 4.29 4.29 1cmgA13 GLU 87 HB2 0.05 -0.01 0.00 -0.04 2.09 2.09 1cmgA13 GLU 87 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 1cmgA13 GLU 87 HG2 0.11 0.14 0.09 -0.04 2.34 2.64 1cmgA13 GLU 87 HG3 0.10 0.04 0.04 -0.04 2.34 2.47 1cmgA13 ALA 88 H 0.21 0.40 0.01 -0.55 8.40 8.47 1cmgA13 ALA 88 HA 0.16 -0.00 0.33 -0.75 4.34 4.07 1cmgA13 ALA 88 HB3 0.49 0.02 0.12 -0.04 1.41 2.00 1cmgA13 PHE 89 H 0.29 0.37 -0.93 -0.55 8.34 7.52 1cmgA13 PHE 89 HA -1.99 0.02 0.36 -0.75 4.62 2.26 1cmgA13 PHE 89 HB2 0.13 0.01 0.01 -0.04 3.15 3.27 1cmgA13 PHE 89 HB3 -0.01 0.20 0.12 -0.04 3.06 3.33 1cmgA13 PHE 89 HD2 -0.26 0.05 -0.08 -0.04 7.28 6.94 1cmgA13 PHE 89 HE2 -0.03 0.03 -0.29 -0.04 7.38 7.05 1cmgA13 PHE 89 HZ -0.09 0.15 -0.11 -0.04 7.32 7.23 1cmgA13 ARG 90 H 0.10 0.35 0.05 -0.55 8.46 8.41 1cmgA13 ARG 90 HA -0.22 -0.04 0.49 -0.75 4.34 3.82 1cmgA13 ARG 90 HB2 0.05 0.05 0.23 -0.04 1.90 2.19 1cmgA13 ARG 90 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.71 1cmgA13 ARG 90 HG2 -0.02 0.24 0.18 -0.04 1.67 2.03 1cmgA13 ARG 90 HG3 0.10 -0.09 0.08 -0.04 1.67 1.71 1cmgA13 ARG 90 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 1cmgA13 ARG 90 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 1cmgA13 VAL 91 H -0.08 0.50 -0.43 -0.55 8.24 7.68 1cmgA13 VAL 91 HA -0.14 -0.04 0.22 -0.75 4.13 3.41 1cmgA13 VAL 91 HB -0.19 0.37 0.09 -0.04 2.12 2.35 1cmgA13 VAL 91 HG13 -0.45 -0.02 -0.08 -0.04 0.97 0.38 1cmgA13 VAL 91 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.75 1cmgA13 PHE 92 H -0.16 0.34 -0.78 -0.55 8.34 7.18 1cmgA13 PHE 92 HA -0.05 0.10 0.78 -0.75 4.62 4.69 1cmgA13 PHE 92 HB2 -0.41 0.09 0.09 -0.04 3.15 2.88 1cmgA13 PHE 92 HB3 -0.12 -0.10 -0.03 -0.04 3.06 2.76 1cmgA13 PHE 92 HD2 -0.10 0.12 0.07 -0.04 7.28 7.33 1cmgA13 PHE 92 HE2 0.21 -0.00 -0.04 -0.04 7.38 7.51 1cmgA13 PHE 92 HZ 0.10 0.01 -0.04 -0.04 7.32 7.35 1cmgA13 ASP 93 H -0.32 0.33 0.07 -0.55 8.40 7.95 1cmgA13 ASP 93 HA -0.11 -0.05 0.73 -0.75 4.63 4.45 1cmgA13 ASP 93 HB2 -0.69 0.05 -0.09 -0.04 2.71 1.94 1cmgA13 ASP 93 HB3 -0.31 0.01 0.13 -0.04 2.70 2.49 1cmgA13 LYS 94 H -0.05 0.21 0.20 -0.55 8.42 8.22 1cmgA13 LYS 94 HA -0.07 0.25 0.66 -0.75 4.32 4.41 1cmgA13 LYS 94 HB2 -0.14 -0.08 0.09 -0.04 1.87 1.71 1cmgA13 LYS 94 HB3 -0.14 -0.00 0.06 -0.04 1.79 1.67 1cmgA13 LYS 94 HG2 -0.04 0.15 -0.32 -0.04 1.46 1.21 1cmgA13 LYS 94 HG3 -0.20 -0.00 0.00 -0.04 1.46 1.22 1cmgA13 LYS 94 HD2 -0.09 -0.05 -0.01 -0.04 1.69 1.50 1cmgA13 LYS 94 HD3 0.00 0.10 -0.07 -0.04 1.68 1.68 1cmgA13 LYS 94 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 1cmgA13 LYS 94 HE3 -1.11 -0.02 -0.01 -0.04 2.99 1.81 1cmgA13 ASP 95 H -0.04 0.03 0.04 -0.55 8.40 7.88 1cmgA13 ASP 95 HA -0.02 0.20 0.50 -0.75 4.63 4.55 1cmgA13 ASP 95 HB2 -0.00 -0.07 0.16 -0.04 2.71 2.75 1cmgA13 ASP 95 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 1cmgA13 GLY 96 H -0.02 0.15 -0.96 -0.55 8.43 7.05 1cmgA13 GLY 96 HA2 0.03 0.02 0.18 -0.51 4.01 3.73 1cmgA13 GLY 96 HA3 0.01 0.10 0.22 -0.51 4.01 3.84 1cmgA13 ASN 97 H 0.04 -0.11 -0.77 -0.55 8.53 7.14 1cmgA13 ASN 97 HA 0.05 0.20 0.58 -0.75 4.76 4.83 1cmgA13 ASN 97 HB2 0.07 0.01 0.10 -0.04 2.88 3.03 1cmgA13 ASN 97 HB3 0.05 0.05 0.05 -0.04 2.79 2.90 1cmgA13 ASN 97 HD21 0.12 0.05 -0.02 -0.04 7.03 7.14 1cmgA13 ASN 97 HD22 0.18 0.05 0.05 -0.04 7.74 7.98 1cmgA13 GLY 98 H 0.11 0.02 -0.30 -0.55 8.43 7.72 1cmgA13 GLY 98 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 1cmgA13 GLY 98 HA3 0.04 0.24 0.83 -0.51 4.01 4.61 1cmgA13 TYR 99 H 0.26 0.15 -0.18 -0.55 8.29 7.96 1cmgA13 TYR 99 HA 0.23 0.29 1.03 -0.75 4.56 5.36 1cmgA13 TYR 99 HB2 0.06 -0.04 0.02 -0.04 3.06 3.07 1cmgA13 TYR 99 HB3 0.07 -0.04 -0.07 -0.04 2.98 2.91 1cmgA13 TYR 99 HD2 0.07 0.07 -0.22 -0.04 7.15 7.03 1cmgA13 TYR 99 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.72 1cmgA13 ILE 100 H 0.22 0.52 0.10 -0.55 8.25 8.54 1cmgA13 ILE 100 HA -0.00 0.05 0.63 -0.75 4.18 4.10 1cmgA13 ILE 100 HB 0.03 -0.07 0.09 -0.04 1.89 1.89 1cmgA13 ILE 100 HG12 -0.35 0.04 -0.27 -0.04 1.49 0.87 1cmgA13 ILE 100 HG13 -0.46 -0.08 -0.25 -0.04 1.21 0.38 1cmgA13 ILE 100 HG23 -0.00 0.05 -0.30 -0.04 0.93 0.63 1cmgA13 ILE 100 HD13 -0.56 0.06 -0.08 -0.04 0.88 0.26 1cmgA13 SER 101 H 0.06 0.22 0.14 -0.55 8.46 8.33 1cmgA13 SER 101 HA 0.06 0.14 0.43 -0.75 4.49 4.36 1cmgA13 SER 101 HB2 0.03 0.08 0.15 -0.04 3.95 4.16 1cmgA13 SER 101 HB3 0.05 0.11 0.15 -0.04 3.93 4.20 1cmgA13 ALA 102 H 0.03 0.22 0.18 -0.55 8.40 8.29 1cmgA13 ALA 102 HA 0.03 0.16 0.32 -0.75 4.34 4.10 1cmgA13 ALA 102 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1cmgA13 ALA 103 H 0.03 0.05 -0.31 -0.55 8.40 7.62 1cmgA13 ALA 103 HA 0.04 0.11 0.42 -0.75 4.34 4.15 1cmgA13 ALA 103 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1cmgA13 GLU 104 H 0.04 0.05 -0.21 -0.55 8.60 7.93 1cmgA13 GLU 104 HA 0.04 0.02 0.52 -0.75 4.29 4.13 1cmgA13 GLU 104 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1cmgA13 GLU 104 HB3 -0.00 0.11 0.27 -0.04 1.99 2.32 1cmgA13 GLU 104 HG2 0.02 -0.05 0.12 -0.04 2.34 2.38 1cmgA13 GLU 104 HG3 0.03 -0.20 0.23 -0.04 2.34 2.36 1cmgA13 LEU 105 H 0.06 0.33 -0.55 -0.55 8.37 7.66 1cmgA13 LEU 105 HA 0.19 0.14 0.63 -0.75 4.35 4.55 1cmgA13 LEU 105 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 1cmgA13 LEU 105 HB3 0.04 0.04 0.05 -0.04 1.64 1.73 1cmgA13 LEU 105 HG 0.05 -0.01 -0.08 -0.04 1.64 1.56 1cmgA13 LEU 105 HD13 0.03 0.00 0.07 -0.04 0.93 0.99 1cmgA13 LEU 105 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1cmgA13 ARG 106 H 0.08 0.28 -0.20 -0.55 8.46 8.07 1cmgA13 ARG 106 HA 0.06 0.10 0.62 -0.75 4.34 4.36 1cmgA13 ARG 106 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 1cmgA13 ARG 106 HB3 0.06 0.03 0.23 -0.04 1.80 2.07 1cmgA13 ARG 106 HG2 0.05 0.00 -0.33 -0.04 1.67 1.35 1cmgA13 ARG 106 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 1cmgA13 ARG 106 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1cmgA13 ARG 106 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 1cmgA13 HIS 107 H 0.15 0.43 -0.02 -0.55 8.41 8.42 1cmgA13 HIS 107 HA 0.00 -0.02 0.36 -0.75 4.63 4.23 1cmgA13 HIS 107 HB2 -0.00 -0.06 0.16 -0.04 3.26 3.31 1cmgA13 HIS 107 HB3 -0.00 0.18 0.16 -0.04 3.20 3.49 1cmgA13 HIS 107 HD2 -0.08 0.17 -0.02 -0.04 6.97 6.99 1cmgA13 HIS 107 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 1cmgA13 VAL 108 H 0.02 0.19 -0.34 -0.55 8.24 7.56 1cmgA13 VAL 108 HA -0.33 0.11 0.79 -0.75 4.13 3.94 1cmgA13 VAL 108 HB -0.05 0.04 0.03 -0.04 2.12 2.09 1cmgA13 VAL 108 HG13 -0.18 -0.01 0.03 -0.04 0.97 0.78 1cmgA13 VAL 108 HG23 -0.32 0.01 -0.00 -0.04 0.95 0.60 1cmgA13 MET 109 H 0.06 0.15 -0.20 -0.55 8.47 7.93 1cmgA13 MET 109 HA 0.06 0.05 0.43 -0.75 4.52 4.30 1cmgA13 MET 109 HB2 0.06 0.01 0.36 -0.04 2.15 2.54 1cmgA13 MET 109 HB3 0.04 -0.05 0.07 -0.04 2.03 2.05 1cmgA13 MET 109 HG2 0.15 -0.03 0.11 -0.04 2.63 2.82 1cmgA13 MET 109 HG3 0.06 -0.10 0.05 -0.04 2.56 2.53 1cmgA13 MET 109 HE3 0.11 0.01 0.00 -0.04 2.10 2.18 1cmgA13 THR 110 H -0.02 0.39 -0.44 -0.55 8.28 7.66 1cmgA13 THR 110 HA 0.00 0.29 0.55 -0.75 4.39 4.48 1cmgA13 THR 110 HB 0.01 -0.06 0.05 -0.04 4.32 4.29 1cmgA13 THR 110 HG23 -0.02 -0.03 -0.00 -0.04 1.22 1.12 1cmgA13 ASN 111 H -0.07 0.21 -0.28 -0.55 8.53 7.85 1cmgA13 ASN 111 HA -0.04 -0.07 0.39 -0.75 4.76 4.29 1cmgA13 ASN 111 HB2 -0.12 -0.01 0.19 -0.04 2.88 2.89 1cmgA13 ASN 111 HB3 -0.09 0.21 0.24 -0.04 2.79 3.11 1cmgA13 ASN 111 HD21 -0.06 -0.02 0.03 -0.04 7.03 6.95 1cmgA13 ASN 111 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.61 1cmgA13 LEU 112 H -0.02 0.19 0.37 -0.55 8.37 8.36 1cmgA13 LEU 112 HA -0.01 -0.08 0.37 -0.75 4.35 3.88 1cmgA13 LEU 112 HB2 -0.01 0.18 0.13 -0.04 1.64 1.90 1cmgA13 LEU 112 HB3 -0.01 -0.08 0.17 -0.04 1.64 1.68 1cmgA13 LEU 112 HG -0.02 -0.06 -0.69 -0.04 1.64 0.83 1cmgA13 LEU 112 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1cmgA13 LEU 112 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 1cmgA13 GLY 113 H -0.01 0.33 -0.94 -0.55 8.43 7.27 1cmgA13 GLY 113 HA2 0.01 0.06 0.85 -0.51 4.01 4.43 1cmgA13 GLY 113 HA3 0.01 0.21 0.31 -0.51 4.01 4.03 1cmgA13 GLU 114 H 0.00 0.06 -0.30 -0.55 8.60 7.82 1cmgA13 GLU 114 HA 0.00 -0.04 0.29 -0.75 4.29 3.80 1cmgA13 GLU 114 HB2 0.01 0.28 -0.24 -0.04 2.09 2.10 1cmgA13 GLU 114 HB3 0.01 -0.16 0.06 -0.04 1.99 1.86 1cmgA13 GLU 114 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.25 1cmgA13 GLU 114 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 1cmgA13 LYS 115 H 0.01 0.09 0.04 -0.55 8.42 8.00 1cmgA13 LYS 115 HA 0.01 0.27 0.86 -0.75 4.32 4.70 1cmgA13 LYS 115 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1cmgA13 LYS 115 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1cmgA13 LYS 115 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1cmgA13 LYS 115 HG3 0.00 0.08 -0.17 -0.04 1.46 1.33 1cmgA13 LYS 115 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1cmgA13 LYS 115 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1cmgA13 LYS 115 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1cmgA13 LYS 115 HE3 0.00 0.01 -0.10 -0.04 2.99 2.87 1cmgA13 LEU 116 H 0.01 0.41 -0.13 -0.55 8.37 8.12 1cmgA13 LEU 116 HA 0.01 0.05 0.77 -0.75 4.35 4.43 1cmgA13 LEU 116 HB2 0.01 -0.13 -0.02 -0.04 1.64 1.46 1cmgA13 LEU 116 HB3 0.01 0.13 -0.03 -0.04 1.64 1.72 1cmgA13 LEU 116 HG 0.02 0.06 -0.30 -0.04 1.64 1.38 1cmgA13 LEU 116 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.65 1cmgA13 LEU 116 HD23 0.02 0.06 0.01 -0.04 0.89 0.94 1cmgA13 THR 117 H 0.01 0.07 0.10 -0.55 8.28 7.91 1cmgA13 THR 117 HA 0.01 0.28 0.63 -0.75 4.39 4.56 1cmgA13 THR 117 HB 0.01 0.16 0.08 -0.04 4.32 4.53 1cmgA13 THR 117 HG23 0.01 -0.07 0.04 -0.04 1.22 1.16 1cmgA13 ASP 118 H 0.01 0.19 0.16 -0.55 8.40 8.22 1cmgA13 ASP 118 HA 0.02 0.16 0.55 -0.75 4.63 4.60 1cmgA13 ASP 118 HB2 0.01 -0.00 0.19 -0.04 2.71 2.87 1cmgA13 ASP 118 HB3 0.01 0.07 -0.01 -0.04 2.70 2.72 1cmgA13 GLU 119 H 0.01 0.12 0.07 -0.55 8.60 8.25 1cmgA13 GLU 119 HA 0.01 0.10 0.35 -0.75 4.29 4.00 1cmgA13 GLU 119 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 1cmgA13 GLU 119 HB3 0.00 0.09 -0.00 -0.04 1.99 2.04 1cmgA13 GLU 119 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1cmgA13 GLU 119 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 1cmgA13 GLU 120 H 0.01 -0.06 -0.88 -0.55 8.60 7.13 1cmgA13 GLU 120 HA 0.01 0.18 0.59 -0.75 4.29 4.30 1cmgA13 GLU 120 HB2 0.01 0.12 -0.05 -0.04 2.09 2.12 1cmgA13 GLU 120 HB3 0.01 0.11 -0.00 -0.04 1.99 2.07 1cmgA13 GLU 120 HG2 0.01 -0.20 -0.04 -0.04 2.34 2.07 1cmgA13 GLU 120 HG3 0.01 0.10 0.10 -0.04 2.34 2.50 1cmgA13 VAL 121 H 0.01 0.39 -0.11 -0.55 8.24 7.99 1cmgA13 VAL 121 HA 0.01 0.09 0.33 -0.75 4.13 3.81 1cmgA13 VAL 121 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 1cmgA13 VAL 121 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1cmgA13 VAL 121 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 1cmgA13 ASP 122 H 0.01 0.40 -0.65 -0.55 8.40 7.62 1cmgA13 ASP 122 HA 0.01 0.02 0.44 -0.75 4.63 4.34 1cmgA13 ASP 122 HB2 0.01 0.17 0.02 -0.04 2.71 2.87 1cmgA13 ASP 122 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1cmgA13 GLU 123 H 0.01 0.42 -0.22 -0.55 8.60 8.26 1cmgA13 GLU 123 HA 0.00 0.06 0.55 -0.75 4.29 4.15 1cmgA13 GLU 123 HB2 0.00 0.12 0.13 -0.04 2.09 2.30 1cmgA13 GLU 123 HB3 -0.00 -0.00 0.07 -0.04 1.99 2.02 1cmgA13 GLU 123 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1cmgA13 GLU 123 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1cmgA13 MET 124 H 0.00 0.24 -0.43 -0.55 8.47 7.73 1cmgA13 MET 124 HA -0.01 0.14 0.59 -0.75 4.52 4.49 1cmgA13 MET 124 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1cmgA13 MET 124 HB3 -0.01 0.02 0.03 -0.04 2.03 2.04 1cmgA13 MET 124 HG2 0.00 0.03 -0.13 -0.04 2.63 2.49 1cmgA13 MET 124 HG3 0.01 0.01 -0.08 -0.04 2.56 2.46 1cmgA13 MET 124 HE3 0.00 -0.01 -0.12 -0.04 2.10 1.93 1cmgA13 ILE 125 H 0.00 0.25 -0.30 -0.55 8.25 7.66 1cmgA13 ILE 125 HA 0.00 0.15 0.63 -0.75 4.18 4.20 1cmgA13 ILE 125 HB 0.01 0.04 0.12 -0.04 1.89 2.03 1cmgA13 ILE 125 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1cmgA13 ILE 125 HG13 0.01 0.23 -0.02 -0.04 1.21 1.40 1cmgA13 ILE 125 HG23 0.03 -0.03 -0.39 -0.04 0.93 0.50 1cmgA13 ILE 125 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1cmgA13 ARG 126 H 0.01 0.54 -0.00 -0.55 8.46 8.45 1cmgA13 ARG 126 HA 0.01 -0.13 0.25 -0.75 4.34 3.72 1cmgA13 ARG 126 HB2 0.00 0.16 0.16 -0.04 1.90 2.19 1cmgA13 ARG 126 HB3 0.00 0.04 -0.09 -0.04 1.80 1.71 1cmgA13 ARG 126 HG2 0.01 -0.15 0.04 -0.04 1.67 1.52 1cmgA13 ARG 126 HG3 0.00 0.05 0.04 -0.04 1.67 1.73 1cmgA13 ARG 126 HD2 0.00 0.05 -0.04 -0.04 3.22 3.20 1cmgA13 ARG 126 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 1cmgA13 GLU 127 H -0.01 0.04 -1.05 -0.55 8.60 7.04 1cmgA13 GLU 127 HA -0.01 0.15 0.63 -0.75 4.29 4.30 1cmgA13 GLU 127 HB2 -0.02 0.06 -0.06 -0.04 2.09 2.02 1cmgA13 GLU 127 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1cmgA13 GLU 127 HG2 -0.01 -0.11 -0.20 -0.04 2.34 1.97 1cmgA13 GLU 127 HG3 -0.01 0.20 -0.04 -0.04 2.34 2.45 1cmgA13 ALA 128 H -0.01 0.14 -0.10 -0.55 8.40 7.88 1cmgA13 ALA 128 HA -0.04 0.12 0.49 -0.75 4.34 4.15 1cmgA13 ALA 128 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 1cmgA13 ASP 129 H 0.01 0.26 -0.68 -0.55 8.40 7.45 1cmgA13 ASP 129 HA 0.06 0.01 0.72 -0.75 4.63 4.65 1cmgA13 ASP 129 HB2 0.06 0.04 0.13 -0.04 2.71 2.89 1cmgA13 ASP 129 HB3 0.03 0.14 -0.19 -0.04 2.70 2.65 1cmgA13 ILE 130 H 0.04 -0.03 0.09 -0.55 8.25 7.81 1cmgA13 ILE 130 HA 0.01 0.19 0.45 -0.75 4.18 4.07 1cmgA13 ILE 130 HB 0.03 -0.22 0.13 -0.04 1.89 1.80 1cmgA13 ILE 130 HG12 0.02 0.06 -0.03 -0.04 1.49 1.51 1cmgA13 ILE 130 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 1cmgA13 ILE 130 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 1cmgA13 ILE 130 HD13 0.07 -0.03 -0.01 -0.04 0.88 0.87 1cmgA13 ASP 131 H 0.02 -0.17 0.04 -0.55 8.40 7.74 1cmgA13 ASP 131 HA 0.01 0.19 0.29 -0.75 4.63 4.36 1cmgA13 ASP 131 HB2 0.00 0.01 0.19 -0.04 2.71 2.87 1cmgA13 ASP 131 HB3 0.00 0.29 -0.26 -0.04 2.70 2.69 1cmgA13 GLY 132 H 0.02 -0.15 0.13 -0.55 8.43 7.88 1cmgA13 GLY 132 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1cmgA13 GLY 132 HA3 0.00 0.26 0.77 -0.51 4.01 4.53 1cmgA13 ASP 133 H 0.02 -0.03 0.22 -0.55 8.40 8.06 1cmgA13 ASP 133 HA -0.01 0.32 0.92 -0.75 4.63 5.11 1cmgA13 ASP 133 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 1cmgA13 ASP 133 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 1cmgA13 GLY 134 H 0.01 -0.07 0.11 -0.55 8.43 7.94 1cmgA13 GLY 134 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1cmgA13 GLY 134 HA3 -0.01 0.17 0.51 -0.51 4.01 4.17 1cmgA13 GLN 135 H 0.03 -0.02 -0.68 -0.55 8.47 7.25 1cmgA13 GLN 135 HA 0.06 0.18 0.62 -0.75 4.36 4.46 1cmgA13 GLN 135 HB2 0.15 -0.10 -0.05 -0.04 2.15 2.11 1cmgA13 GLN 135 HB3 0.01 0.04 -0.22 -0.04 2.02 1.81 1cmgA13 GLN 135 HG2 -0.03 -0.07 -0.27 -0.04 2.40 1.99 1cmgA13 GLN 135 HG3 0.10 0.01 -0.29 -0.04 2.39 2.17 1cmgA13 GLN 135 HE21 -1.25 -0.04 -0.10 -0.04 6.97 5.54 1cmgA13 GLN 135 HE22 -0.55 0.02 -0.06 -0.04 7.69 7.06 1cmgA13 VAL 136 H 0.20 0.22 0.08 -0.55 8.24 8.19 1cmgA13 VAL 136 HA 0.18 0.17 0.89 -0.75 4.13 4.61 1cmgA13 VAL 136 HB 0.13 0.00 0.05 -0.04 2.12 2.26 1cmgA13 VAL 136 HG13 0.25 0.06 -0.02 -0.04 0.97 1.22 1cmgA13 VAL 136 HG23 0.07 0.05 -0.28 -0.04 0.95 0.75 1cmgA13 ASN 137 H 0.20 0.18 0.19 -0.55 8.53 8.55 1cmgA13 ASN 137 HA 0.07 0.33 0.87 -0.75 4.76 5.28 1cmgA13 ASN 137 HB2 -0.01 0.04 -0.20 -0.04 2.88 2.67 1cmgA13 ASN 137 HB3 -0.07 -0.15 0.10 -0.04 2.79 2.63 1cmgA13 ASN 137 HD21 -0.37 0.13 0.06 -0.04 7.03 6.81 1cmgA13 ASN 137 HD22 -0.19 -0.09 0.10 -0.04 7.74 7.52 1cmgA13 TYR 138 H -0.31 0.25 0.21 -0.55 8.29 7.89 1cmgA13 TYR 138 HA -0.63 0.19 0.59 -0.75 4.56 3.95 1cmgA13 TYR 138 HB2 -1.10 0.09 0.12 -0.04 3.06 2.14 1cmgA13 TYR 138 HB3 -0.40 -0.01 0.13 -0.04 2.98 2.66 1cmgA13 TYR 138 HD2 -0.34 0.01 -0.07 -0.04 7.15 6.70 1cmgA13 TYR 138 HE2 0.04 0.06 -0.26 -0.04 6.85 6.65 1cmgA13 GLU 139 H -0.06 0.10 -0.01 -0.55 8.60 8.08 1cmgA13 GLU 139 HA -0.18 0.16 0.52 -0.75 4.29 4.04 1cmgA13 GLU 139 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1cmgA13 GLU 139 HB3 -0.02 0.08 0.10 -0.04 1.99 2.11 1cmgA13 GLU 139 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1cmgA13 GLU 139 HG3 0.06 -0.06 -0.01 -0.04 2.34 2.28 1cmgA13 GLU 140 H -0.01 -0.06 -0.50 -0.55 8.60 7.48 1cmgA13 GLU 140 HA -0.02 0.24 0.76 -0.75 4.29 4.51 1cmgA13 GLU 140 HB2 0.10 -0.13 0.15 -0.04 2.09 2.17 1cmgA13 GLU 140 HB3 0.04 0.35 0.11 -0.04 1.99 2.45 1cmgA13 GLU 140 HG2 0.06 -0.09 -0.00 -0.04 2.34 2.27 1cmgA13 GLU 140 HG3 0.03 0.00 -0.26 -0.04 2.34 2.07 1cmgA13 PHE 141 H 0.15 0.16 -0.03 -0.55 8.34 8.07 1cmgA13 PHE 141 HA -0.02 0.15 0.47 -0.75 4.62 4.47 1cmgA13 PHE 141 HB2 0.28 -0.01 0.13 -0.04 3.15 3.50 1cmgA13 PHE 141 HB3 0.26 -0.03 0.20 -0.04 3.06 3.45 1cmgA13 PHE 141 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.04 1cmgA13 PHE 141 HE2 -0.15 0.02 -0.12 -0.04 7.38 7.08 1cmgA13 PHE 141 HZ 0.35 0.03 -0.27 -0.04 7.32 7.40 1cmgA13 VAL 142 H -0.19 0.22 -0.42 -0.55 8.24 7.30 1cmgA13 VAL 142 HA -0.22 0.04 0.40 -0.75 4.13 3.59 1cmgA13 VAL 142 HB -0.28 0.03 0.08 -0.04 2.12 1.91 1cmgA13 VAL 142 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.69 1cmgA13 VAL 142 HG23 -0.95 -0.01 0.05 -0.04 0.95 -0.00 1cmgA13 GLN 143 H -0.15 0.22 -0.24 -0.55 8.47 7.76 1cmgA13 GLN 143 HA -0.11 -0.00 0.42 -0.75 4.36 3.91 1cmgA13 GLN 143 HB2 -0.09 0.13 0.07 -0.04 2.15 2.22 1cmgA13 GLN 143 HB3 -0.07 0.03 0.03 -0.04 2.02 1.96 1cmgA13 GLN 143 HG2 -0.07 -0.08 0.02 -0.04 2.40 2.22 1cmgA13 GLN 143 HG3 -0.06 0.05 0.06 -0.04 2.39 2.40 1cmgA13 GLN 143 HE21 -0.04 0.03 0.02 -0.04 6.97 6.95 1cmgA13 GLN 143 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.62 1cmgA13 MET 144 H -0.25 0.11 -0.75 -0.55 8.47 7.03 1cmgA13 MET 144 HA -0.17 0.09 0.49 -0.75 4.52 4.18 1cmgA13 MET 144 HB2 -0.17 0.12 0.12 -0.04 2.15 2.17 1cmgA13 MET 144 HB3 -0.45 0.01 0.04 -0.04 2.03 1.59 1cmgA13 MET 144 HG2 -0.17 -0.07 0.02 -0.04 2.63 2.37 1cmgA13 MET 144 HG3 -0.19 0.05 0.09 -0.04 2.56 2.47 1cmgA13 MET 144 HE3 -0.06 -0.03 -0.06 -0.04 2.10 1.91 1cmgA13 MET 145 H -0.47 0.29 -0.22 -0.55 8.47 7.52 1cmgA13 MET 145 HA -0.32 0.09 0.58 -0.75 4.52 4.11 1cmgA13 MET 145 HB2 -0.92 0.08 0.11 -0.04 2.15 1.38 1cmgA13 MET 145 HB3 -0.18 -0.06 0.10 -0.04 2.03 1.86 1cmgA13 MET 145 HG2 -0.01 0.06 0.08 -0.04 2.63 2.72 1cmgA13 MET 145 HG3 0.26 -0.09 -0.01 -0.04 2.56 2.68 1cmgA13 MET 145 HE3 0.04 0.01 -0.02 -0.04 2.10 2.10 1cmgA13 THR 146 H -0.16 0.30 -0.03 -0.55 8.28 7.84 1cmgA13 THR 146 HA -0.04 0.02 0.50 -0.75 4.39 4.11 1cmgA13 THR 146 HB -0.04 -0.04 -0.00 -0.04 4.32 4.20 1cmgA13 THR 146 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1cmgA13 ALA 147 H -0.09 0.20 -0.05 -0.55 8.40 7.91 1cmgA13 ALA 147 HA -0.04 0.09 0.63 -0.75 4.34 4.26 1cmgA13 ALA 147 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.40 1cmgA13 LYS 148 H -0.04 0.12 0.04 -0.55 8.42 7.98 1cmgA13 LYS 148 HA -0.06 0.35 0.65 -0.75 4.32 4.50 1cmgA13 LYS 148 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.82 1cmgA13 LYS 148 HB3 -0.03 0.13 -0.12 -0.04 1.79 1.73 1cmgA13 LYS 148 HG2 -0.03 -0.07 0.09 -0.04 1.46 1.41 1cmgA13 LYS 148 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 1cmgA13 LYS 148 HD2 -0.03 0.09 -0.23 -0.04 1.69 1.47 1cmgA13 LYS 148 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1cmgA13 LYS 148 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1cmgA13 LYS 148 HE3 -0.01 0.09 -0.08 -0.04 2.99 2.95