============================================================================= 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 -4.555 4.929 1.104 -99.200 -91.000 PHE 17 1.000 -0.217 -2.231 3.300 -99.200 -91.000 TYR 24 0.840 -0.397 10.453 -3.339 -99.200 -91.000 HIS 32 0.900 4.293 0.770 8.798 -99.200 -91.000 TYR 63 0.840 -9.303 4.290 -1.516 -99.200 -91.000 PHE 66 1.000 -4.082 -0.276 -0.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmgA17 MET 76 HA 0.00 -0.00 0.19 -0.75 4.52 3.96 1cmgA17 MET 76 HB2 0.00 -0.03 0.07 -0.04 2.15 2.16 1cmgA17 MET 76 HB3 0.00 0.02 -0.00 -0.04 2.03 2.01 1cmgA17 MET 76 HG2 0.00 0.00 0.01 -0.04 2.63 2.61 1cmgA17 MET 76 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 1cmgA17 MET 76 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1cmgA17 LYS 77 H 0.00 0.14 -0.05 -0.55 8.42 7.97 1cmgA17 LYS 77 HA 0.00 0.16 0.70 -0.75 4.32 4.43 1cmgA17 LYS 77 HB2 0.00 -0.03 -0.13 -0.04 1.87 1.67 1cmgA17 LYS 77 HB3 0.00 -0.03 0.23 -0.04 1.79 1.95 1cmgA17 LYS 77 HG2 0.00 0.04 0.12 -0.04 1.46 1.58 1cmgA17 LYS 77 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1cmgA17 LYS 77 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1cmgA17 LYS 77 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1cmgA17 LYS 77 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1cmgA17 LYS 77 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1cmgA17 ASP 78 H 0.01 0.27 -0.17 -0.55 8.40 7.96 1cmgA17 ASP 78 HA 0.01 0.07 0.61 -0.75 4.63 4.56 1cmgA17 ASP 78 HB2 0.01 -0.04 -0.19 -0.04 2.71 2.45 1cmgA17 ASP 78 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1cmgA17 THR 79 H 0.01 0.20 -0.07 -0.55 8.28 7.87 1cmgA17 THR 79 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1cmgA17 THR 79 HB 0.01 0.00 0.17 -0.04 4.32 4.46 1cmgA17 THR 79 HG23 0.00 0.01 -0.00 -0.04 1.22 1.20 1cmgA17 ASP 80 H 0.01 0.15 -0.08 -0.55 8.40 7.93 1cmgA17 ASP 80 HA 0.01 0.22 0.62 -0.75 4.63 4.73 1cmgA17 ASP 80 HB2 0.01 -0.01 -0.16 -0.04 2.71 2.51 1cmgA17 ASP 80 HB3 0.02 -0.27 0.15 -0.04 2.70 2.56 1cmgA17 SER 81 H 0.02 0.15 0.15 -0.55 8.46 8.24 1cmgA17 SER 81 HA 0.03 -0.01 0.38 -0.75 4.49 4.13 1cmgA17 SER 81 HB2 0.02 -0.04 -0.20 -0.04 3.95 3.69 1cmgA17 SER 81 HB3 0.02 0.27 0.19 -0.04 3.93 4.37 1cmgA17 GLU 82 H 0.03 0.03 -0.27 -0.55 8.60 7.84 1cmgA17 GLU 82 HA 0.05 0.25 0.60 -0.75 4.29 4.43 1cmgA17 GLU 82 HB2 0.05 0.04 0.06 -0.04 2.09 2.20 1cmgA17 GLU 82 HB3 0.03 0.11 0.00 -0.04 1.99 2.10 1cmgA17 GLU 82 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1cmgA17 GLU 82 HG3 0.04 -0.12 -0.02 -0.04 2.34 2.19 1cmgA17 GLU 83 H 0.05 0.03 -0.05 -0.55 8.60 8.08 1cmgA17 GLU 83 HA 0.07 0.17 0.68 -0.75 4.29 4.46 1cmgA17 GLU 83 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1cmgA17 GLU 83 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 1cmgA17 GLU 83 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1cmgA17 GLU 83 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1cmgA17 GLU 84 H 0.07 0.04 -0.39 -0.55 8.60 7.77 1cmgA17 GLU 84 HA 0.08 0.08 0.35 -0.75 4.29 4.04 1cmgA17 GLU 84 HB2 0.05 -0.12 0.09 -0.04 2.09 2.07 1cmgA17 GLU 84 HB3 0.07 0.17 -0.05 -0.04 1.99 2.14 1cmgA17 GLU 84 HG2 0.08 -0.01 0.12 -0.04 2.34 2.49 1cmgA17 GLU 84 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1cmgA17 ILE 85 H 0.14 0.10 -0.75 -0.55 8.25 7.19 1cmgA17 ILE 85 HA 0.30 0.19 0.73 -0.75 4.18 4.65 1cmgA17 ILE 85 HB 0.21 0.06 0.04 -0.04 1.89 2.16 1cmgA17 ILE 85 HG12 0.04 0.04 -0.00 -0.04 1.49 1.52 1cmgA17 ILE 85 HG13 0.10 -0.10 -0.25 -0.04 1.21 0.92 1cmgA17 ILE 85 HG23 0.22 -0.01 -0.01 -0.04 0.93 1.10 1cmgA17 ILE 85 HD13 0.04 0.07 0.08 -0.04 0.88 1.04 1cmgA17 ARG 86 H 0.22 0.16 -0.05 -0.55 8.46 8.23 1cmgA17 ARG 86 HA 0.08 0.02 0.35 -0.75 4.34 4.04 1cmgA17 ARG 86 HB2 0.07 0.01 0.23 -0.04 1.90 2.17 1cmgA17 ARG 86 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 1cmgA17 ARG 86 HG2 -0.23 0.00 0.06 -0.04 1.67 1.46 1cmgA17 ARG 86 HG3 -0.46 -0.02 0.09 -0.04 1.67 1.24 1cmgA17 ARG 86 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1cmgA17 ARG 86 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.16 1cmgA17 GLU 87 H 0.15 0.22 -0.63 -0.55 8.60 7.80 1cmgA17 GLU 87 HA 0.08 0.12 0.70 -0.75 4.29 4.43 1cmgA17 GLU 87 HB2 0.09 0.04 0.04 -0.04 2.09 2.21 1cmgA17 GLU 87 HB3 0.05 0.01 -0.02 -0.04 1.99 2.00 1cmgA17 GLU 87 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 1cmgA17 GLU 87 HG3 0.06 -0.08 -0.10 -0.04 2.34 2.18 1cmgA17 ALA 88 H 0.20 0.27 -0.08 -0.55 8.40 8.24 1cmgA17 ALA 88 HA 0.19 0.01 0.30 -0.75 4.34 4.08 1cmgA17 ALA 88 HB3 0.45 0.03 0.13 -0.04 1.41 1.98 1cmgA17 PHE 89 H 0.27 0.35 -0.97 -0.55 8.34 7.43 1cmgA17 PHE 89 HA -2.28 0.03 0.33 -0.75 4.62 1.94 1cmgA17 PHE 89 HB2 0.19 0.03 -0.01 -0.04 3.15 3.32 1cmgA17 PHE 89 HB3 -0.01 0.15 0.03 -0.04 3.06 3.20 1cmgA17 PHE 89 HD2 -0.29 0.07 -0.08 -0.04 7.28 6.94 1cmgA17 PHE 89 HE2 -0.02 -0.00 -0.36 -0.04 7.38 6.96 1cmgA17 PHE 89 HZ 0.01 0.11 -0.43 -0.04 7.32 6.97 1cmgA17 ARG 90 H 0.06 0.33 0.00 -0.55 8.46 8.30 1cmgA17 ARG 90 HA -0.33 -0.04 0.44 -0.75 4.34 3.65 1cmgA17 ARG 90 HB2 0.03 0.07 0.22 -0.04 1.90 2.18 1cmgA17 ARG 90 HB3 -0.04 0.02 -0.07 -0.04 1.80 1.68 1cmgA17 ARG 90 HG2 -0.03 0.13 0.12 -0.04 1.67 1.84 1cmgA17 ARG 90 HG3 0.06 -0.12 0.07 -0.04 1.67 1.64 1cmgA17 ARG 90 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1cmgA17 ARG 90 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 1cmgA17 VAL 91 H -0.06 0.50 -0.39 -0.55 8.24 7.74 1cmgA17 VAL 91 HA -0.10 -0.03 0.20 -0.75 4.13 3.45 1cmgA17 VAL 91 HB 0.01 0.29 0.03 -0.04 2.12 2.42 1cmgA17 VAL 91 HG13 -0.24 -0.02 -0.04 -0.04 0.97 0.64 1cmgA17 VAL 91 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1cmgA17 PHE 92 H -0.11 0.38 -0.77 -0.55 8.34 7.29 1cmgA17 PHE 92 HA -0.15 0.08 0.76 -0.75 4.62 4.56 1cmgA17 PHE 92 HB2 -0.42 0.16 0.10 -0.04 3.15 2.94 1cmgA17 PHE 92 HB3 -0.15 -0.14 -0.05 -0.04 3.06 2.68 1cmgA17 PHE 92 HD2 -0.04 0.15 0.04 -0.04 7.28 7.38 1cmgA17 PHE 92 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.35 1cmgA17 PHE 92 HZ 0.04 0.06 -0.10 -0.04 7.32 7.29 1cmgA17 ASP 93 H -0.38 0.40 0.05 -0.55 8.40 7.93 1cmgA17 ASP 93 HA -0.11 -0.06 0.73 -0.75 4.63 4.44 1cmgA17 ASP 93 HB2 -0.87 0.05 -0.11 -0.04 2.71 1.73 1cmgA17 ASP 93 HB3 -0.46 0.01 0.14 -0.04 2.70 2.34 1cmgA17 LYS 94 H 0.01 0.27 0.14 -0.55 8.42 8.28 1cmgA17 LYS 94 HA -0.03 0.21 0.49 -0.75 4.32 4.23 1cmgA17 LYS 94 HB2 -0.07 -0.09 0.08 -0.04 1.87 1.75 1cmgA17 LYS 94 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 1cmgA17 LYS 94 HG2 0.08 0.13 -0.19 -0.04 1.46 1.44 1cmgA17 LYS 94 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 1cmgA17 LYS 94 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 1cmgA17 LYS 94 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 1cmgA17 LYS 94 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 1cmgA17 LYS 94 HE3 0.12 0.22 0.06 -0.04 2.99 3.34 1cmgA17 ASP 95 H -0.02 0.01 -0.12 -0.55 8.40 7.72 1cmgA17 ASP 95 HA -0.01 0.18 0.47 -0.75 4.63 4.52 1cmgA17 ASP 95 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1cmgA17 ASP 95 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1cmgA17 GLY 96 H -0.02 0.22 -0.88 -0.55 8.43 7.21 1cmgA17 GLY 96 HA2 0.04 -0.00 0.23 -0.51 4.01 3.77 1cmgA17 GLY 96 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1cmgA17 ASN 97 H 0.07 -0.09 -0.36 -0.55 8.53 7.61 1cmgA17 ASN 97 HA 0.06 0.28 0.89 -0.75 4.76 5.23 1cmgA17 ASN 97 HB2 0.04 0.13 0.00 -0.04 2.88 3.02 1cmgA17 ASN 97 HB3 0.08 -0.09 0.03 -0.04 2.79 2.77 1cmgA17 ASN 97 HD21 0.13 -0.22 -0.19 -0.04 7.03 6.71 1cmgA17 ASN 97 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1cmgA17 GLY 98 H 0.20 -0.00 -0.04 -0.55 8.43 8.04 1cmgA17 GLY 98 HA2 0.27 0.01 0.28 -0.51 4.01 4.06 1cmgA17 GLY 98 HA3 0.22 0.27 0.86 -0.51 4.01 4.85 1cmgA17 TYR 99 H 0.31 0.13 -0.09 -0.55 8.29 8.08 1cmgA17 TYR 99 HA 0.25 0.22 1.10 -0.75 4.56 5.37 1cmgA17 TYR 99 HB2 0.08 -0.03 -0.01 -0.04 3.06 3.06 1cmgA17 TYR 99 HB3 0.08 0.02 -0.08 -0.04 2.98 2.96 1cmgA17 TYR 99 HD2 0.08 -0.04 -0.31 -0.04 7.15 6.84 1cmgA17 TYR 99 HE2 0.05 -0.04 -0.08 -0.04 6.85 6.73 1cmgA17 ILE 100 H 0.06 0.48 0.10 -0.55 8.25 8.34 1cmgA17 ILE 100 HA 0.01 0.04 0.76 -0.75 4.18 4.24 1cmgA17 ILE 100 HB 0.01 -0.08 0.02 -0.04 1.89 1.79 1cmgA17 ILE 100 HG12 -0.29 0.04 -0.33 -0.04 1.49 0.87 1cmgA17 ILE 100 HG13 -0.38 -0.11 -0.33 -0.04 1.21 0.34 1cmgA17 ILE 100 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 1cmgA17 ILE 100 HD13 -0.38 0.05 -0.12 -0.04 0.88 0.39 1cmgA17 SER 101 H 0.06 0.09 0.19 -0.55 8.46 8.24 1cmgA17 SER 101 HA 0.08 0.26 0.75 -0.75 4.49 4.83 1cmgA17 SER 101 HB2 0.06 0.13 0.12 -0.04 3.95 4.22 1cmgA17 SER 101 HB3 0.06 0.05 0.15 -0.04 3.93 4.14 1cmgA17 ALA 102 H 0.05 0.23 0.17 -0.55 8.40 8.31 1cmgA17 ALA 102 HA 0.05 0.17 0.35 -0.75 4.34 4.16 1cmgA17 ALA 102 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1cmgA17 ALA 103 H 0.05 0.11 -0.06 -0.55 8.40 7.95 1cmgA17 ALA 103 HA 0.07 0.12 0.41 -0.75 4.34 4.19 1cmgA17 ALA 103 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1cmgA17 GLU 104 H 0.09 0.01 -0.42 -0.55 8.60 7.74 1cmgA17 GLU 104 HA 0.31 0.08 0.57 -0.75 4.29 4.50 1cmgA17 GLU 104 HB2 0.09 -0.01 0.19 -0.04 2.09 2.32 1cmgA17 GLU 104 HB3 0.14 0.45 0.39 -0.04 1.99 2.93 1cmgA17 GLU 104 HG2 0.05 -0.08 0.09 -0.04 2.34 2.36 1cmgA17 GLU 104 HG3 0.04 -0.07 0.20 -0.04 2.34 2.46 1cmgA17 LEU 105 H 0.12 0.27 -0.50 -0.55 8.37 7.71 1cmgA17 LEU 105 HA 0.18 0.12 0.77 -0.75 4.35 4.65 1cmgA17 LEU 105 HB2 0.08 -0.00 -0.04 -0.04 1.64 1.64 1cmgA17 LEU 105 HB3 0.07 0.02 0.03 -0.04 1.64 1.71 1cmgA17 LEU 105 HG 0.13 -0.04 0.17 -0.04 1.64 1.86 1cmgA17 LEU 105 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1cmgA17 LEU 105 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 1cmgA17 ARG 106 H 0.15 0.22 -0.41 -0.55 8.46 7.87 1cmgA17 ARG 106 HA 0.05 0.16 0.75 -0.75 4.34 4.54 1cmgA17 ARG 106 HB2 0.06 -0.03 -0.01 -0.04 1.90 1.88 1cmgA17 ARG 106 HB3 0.10 0.04 0.19 -0.04 1.80 2.09 1cmgA17 ARG 106 HG2 0.07 -0.00 -0.32 -0.04 1.67 1.37 1cmgA17 ARG 106 HG3 0.04 0.14 0.01 -0.04 1.67 1.82 1cmgA17 ARG 106 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.07 1cmgA17 ARG 106 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1cmgA17 HIS 107 H 0.25 0.22 -0.00 -0.55 8.41 8.34 1cmgA17 HIS 107 HA -0.01 0.12 0.68 -0.75 4.63 4.67 1cmgA17 HIS 107 HB2 -0.03 0.01 0.05 -0.04 3.26 3.26 1cmgA17 HIS 107 HB3 -0.01 0.01 0.12 -0.04 3.20 3.27 1cmgA17 HIS 107 HD2 -0.07 0.01 -0.04 -0.04 6.97 6.82 1cmgA17 HIS 107 HE1 -0.04 0.02 0.41 -0.04 7.75 8.10 1cmgA17 VAL 108 H -1.67 0.22 0.06 -0.55 8.24 6.29 1cmgA17 VAL 108 HA -0.34 0.08 0.47 -0.75 4.13 3.58 1cmgA17 VAL 108 HB -0.82 0.05 0.24 -0.04 2.12 1.55 1cmgA17 VAL 108 HG13 -1.16 0.01 -0.28 -0.04 0.97 -0.49 1cmgA17 VAL 108 HG23 -0.40 0.01 0.13 -0.04 0.95 0.64 1cmgA17 MET 109 H -0.11 0.10 -0.20 -0.55 8.47 7.72 1cmgA17 MET 109 HA 0.33 0.05 0.25 -0.75 4.52 4.40 1cmgA17 MET 109 HB2 0.08 0.20 -0.01 -0.04 2.15 2.38 1cmgA17 MET 109 HB3 0.08 -0.01 -0.10 -0.04 2.03 1.96 1cmgA17 MET 109 HG2 0.38 -0.09 0.08 -0.04 2.63 2.96 1cmgA17 MET 109 HG3 0.09 0.00 0.07 -0.04 2.56 2.69 1cmgA17 MET 109 HE3 -0.17 -0.00 -0.01 -0.04 2.10 1.88 1cmgA17 THR 110 H -0.02 0.06 -0.75 -0.55 8.28 7.01 1cmgA17 THR 110 HA 0.01 0.20 0.46 -0.75 4.39 4.31 1cmgA17 THR 110 HB 0.01 0.14 -0.31 -0.04 4.32 4.12 1cmgA17 THR 110 HG23 0.00 0.10 0.07 -0.04 1.22 1.35 1cmgA17 ASN 111 H -0.06 0.33 -0.09 -0.55 8.53 8.16 1cmgA17 ASN 111 HA -0.04 -0.02 0.36 -0.75 4.76 4.30 1cmgA17 ASN 111 HB2 -0.06 0.22 -0.32 -0.04 2.88 2.67 1cmgA17 ASN 111 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 1cmgA17 ASN 111 HD21 -0.19 0.13 -0.02 -0.04 7.03 6.91 1cmgA17 ASN 111 HD22 -0.15 -0.07 0.00 -0.04 7.74 7.48 1cmgA17 LEU 112 H -0.00 0.04 -0.23 -0.55 8.37 7.63 1cmgA17 LEU 112 HA 0.00 -0.10 0.29 -0.75 4.35 3.78 1cmgA17 LEU 112 HB2 -0.00 0.18 0.23 -0.04 1.64 2.01 1cmgA17 LEU 112 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 1cmgA17 LEU 112 HG -0.01 -0.03 -0.78 -0.04 1.64 0.79 1cmgA17 LEU 112 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1cmgA17 LEU 112 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1cmgA17 GLY 113 H 0.00 -0.03 -0.30 -0.55 8.43 7.56 1cmgA17 GLY 113 HA2 0.00 0.11 0.74 -0.51 4.01 4.35 1cmgA17 GLY 113 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1cmgA17 GLU 114 H 0.01 -0.18 0.02 -0.55 8.60 7.91 1cmgA17 GLU 114 HA 0.01 0.03 0.24 -0.75 4.29 3.81 1cmgA17 GLU 114 HB2 0.01 -0.09 0.17 -0.04 2.09 2.14 1cmgA17 GLU 114 HB3 0.01 0.21 0.47 -0.04 1.99 2.64 1cmgA17 GLU 114 HG2 0.01 -0.20 -0.75 -0.04 2.34 1.36 1cmgA17 GLU 114 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 1cmgA17 LYS 115 H 0.01 0.06 0.09 -0.55 8.42 8.02 1cmgA17 LYS 115 HA 0.01 0.03 0.42 -0.75 4.32 4.03 1cmgA17 LYS 115 HB2 0.02 0.09 0.07 -0.04 1.87 2.00 1cmgA17 LYS 115 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 1cmgA17 LYS 115 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1cmgA17 LYS 115 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 1cmgA17 LYS 115 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1cmgA17 LYS 115 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1cmgA17 LYS 115 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1cmgA17 LYS 115 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1cmgA17 LEU 116 H 0.02 0.09 0.33 -0.55 8.37 8.27 1cmgA17 LEU 116 HA 0.01 0.03 0.47 -0.75 4.35 4.11 1cmgA17 LEU 116 HB2 0.02 -0.12 0.04 -0.04 1.64 1.54 1cmgA17 LEU 116 HB3 0.02 0.08 0.11 -0.04 1.64 1.80 1cmgA17 LEU 116 HG 0.03 -0.04 0.15 -0.04 1.64 1.74 1cmgA17 LEU 116 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1cmgA17 LEU 116 HD23 0.03 0.05 0.00 -0.04 0.89 0.93 1cmgA17 THR 117 H 0.01 0.06 0.15 -0.55 8.28 7.96 1cmgA17 THR 117 HA 0.02 0.23 0.56 -0.75 4.39 4.44 1cmgA17 THR 117 HB 0.01 0.13 0.13 -0.04 4.32 4.56 1cmgA17 THR 117 HG23 0.01 -0.05 -0.07 -0.04 1.22 1.07 1cmgA17 ASP 118 H 0.02 0.19 0.17 -0.55 8.40 8.23 1cmgA17 ASP 118 HA 0.02 0.17 0.54 -0.75 4.63 4.61 1cmgA17 ASP 118 HB2 0.02 -0.01 0.22 -0.04 2.71 2.90 1cmgA17 ASP 118 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1cmgA17 GLU 119 H 0.01 0.15 0.08 -0.55 8.60 8.29 1cmgA17 GLU 119 HA 0.01 0.09 0.33 -0.75 4.29 3.97 1cmgA17 GLU 119 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 1cmgA17 GLU 119 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1cmgA17 GLU 119 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 1cmgA17 GLU 119 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1cmgA17 GLU 120 H 0.01 -0.09 -1.05 -0.55 8.60 6.92 1cmgA17 GLU 120 HA 0.01 0.14 0.51 -0.75 4.29 4.20 1cmgA17 GLU 120 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 1cmgA17 GLU 120 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1cmgA17 GLU 120 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1cmgA17 GLU 120 HG3 0.01 0.05 -0.34 -0.04 2.34 2.02 1cmgA17 VAL 121 H 0.02 0.37 -0.07 -0.55 8.24 8.00 1cmgA17 VAL 121 HA 0.02 0.07 0.38 -0.75 4.13 3.85 1cmgA17 VAL 121 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 1cmgA17 VAL 121 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 1cmgA17 VAL 121 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 1cmgA17 ASP 122 H 0.02 0.48 -0.20 -0.55 8.40 8.15 1cmgA17 ASP 122 HA 0.02 -0.01 0.31 -0.75 4.63 4.19 1cmgA17 ASP 122 HB2 0.02 0.02 0.05 -0.04 2.71 2.75 1cmgA17 ASP 122 HB3 0.01 0.08 -0.09 -0.04 2.70 2.66 1cmgA17 GLU 123 H 0.01 0.29 -0.69 -0.55 8.60 7.66 1cmgA17 GLU 123 HA 0.00 0.04 0.50 -0.75 4.29 4.08 1cmgA17 GLU 123 HB2 0.00 0.15 0.15 -0.04 2.09 2.35 1cmgA17 GLU 123 HB3 0.00 -0.03 0.05 -0.04 1.99 1.98 1cmgA17 GLU 123 HG2 0.01 0.08 0.13 -0.04 2.34 2.51 1cmgA17 GLU 123 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 1cmgA17 MET 124 H 0.01 0.44 0.00 -0.55 8.47 8.37 1cmgA17 MET 124 HA -0.01 0.06 0.42 -0.75 4.52 4.24 1cmgA17 MET 124 HB2 0.01 0.06 0.19 -0.04 2.15 2.37 1cmgA17 MET 124 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.98 1cmgA17 MET 124 HG2 -0.01 0.01 0.03 -0.04 2.63 2.63 1cmgA17 MET 124 HG3 0.01 -0.00 0.00 -0.04 2.56 2.52 1cmgA17 MET 124 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1cmgA17 ILE 125 H 0.00 0.41 -0.49 -0.55 8.25 7.62 1cmgA17 ILE 125 HA -0.01 0.05 0.53 -0.75 4.18 4.00 1cmgA17 ILE 125 HB 0.01 0.13 0.04 -0.04 1.89 2.03 1cmgA17 ILE 125 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.28 1cmgA17 ILE 125 HG13 0.02 0.16 -0.18 -0.04 1.21 1.18 1cmgA17 ILE 125 HG23 0.02 -0.00 -0.40 -0.04 0.93 0.51 1cmgA17 ILE 125 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 1cmgA17 ARG 126 H 0.00 0.51 -0.08 -0.55 8.46 8.34 1cmgA17 ARG 126 HA 0.00 -0.07 0.33 -0.75 4.34 3.85 1cmgA17 ARG 126 HB2 -0.00 0.11 0.23 -0.04 1.90 2.21 1cmgA17 ARG 126 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.76 1cmgA17 ARG 126 HG2 0.00 -0.00 0.05 -0.04 1.67 1.69 1cmgA17 ARG 126 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 1cmgA17 ARG 126 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1cmgA17 ARG 126 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1cmgA17 GLU 127 H -0.02 0.09 -1.00 -0.55 8.60 7.12 1cmgA17 GLU 127 HA -0.02 0.12 0.60 -0.75 4.29 4.22 1cmgA17 GLU 127 HB2 -0.04 0.06 -0.05 -0.04 2.09 2.01 1cmgA17 GLU 127 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1cmgA17 GLU 127 HG2 -0.02 -0.06 -0.11 -0.04 2.34 2.10 1cmgA17 GLU 127 HG3 -0.02 0.15 0.03 -0.04 2.34 2.46 1cmgA17 ALA 128 H -0.03 0.19 -0.15 -0.55 8.40 7.86 1cmgA17 ALA 128 HA -0.07 0.17 0.61 -0.75 4.34 4.30 1cmgA17 ALA 128 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.34 1cmgA17 ASP 129 H -0.02 0.40 0.13 -0.55 8.40 8.36 1cmgA17 ASP 129 HA -0.02 -0.18 0.46 -0.75 4.63 4.13 1cmgA17 ASP 129 HB2 0.02 -0.45 0.12 -0.04 2.71 2.36 1cmgA17 ASP 129 HB3 0.01 0.27 0.26 -0.04 2.70 3.19 1cmgA17 ILE 130 H -0.01 -0.09 0.26 -0.55 8.25 7.86 1cmgA17 ILE 130 HA -0.01 0.32 0.67 -0.75 4.18 4.41 1cmgA17 ILE 130 HB -0.01 -0.17 0.14 -0.04 1.89 1.81 1cmgA17 ILE 130 HG12 -0.03 0.12 0.02 -0.04 1.49 1.56 1cmgA17 ILE 130 HG13 -0.03 0.14 0.09 -0.04 1.21 1.36 1cmgA17 ILE 130 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1cmgA17 ILE 130 HD13 -0.04 -0.04 0.01 -0.04 0.88 0.76 1cmgA17 ASP 131 H 0.01 -0.10 0.11 -0.55 8.40 7.87 1cmgA17 ASP 131 HA 0.01 0.19 0.51 -0.75 4.63 4.59 1cmgA17 ASP 131 HB2 0.03 0.09 0.01 -0.04 2.71 2.80 1cmgA17 ASP 131 HB3 0.03 -0.00 0.09 -0.04 2.70 2.78 1cmgA17 GLY 132 H 0.02 -0.17 -0.17 -0.55 8.43 7.56 1cmgA17 GLY 132 HA2 0.02 0.08 0.16 -0.51 4.01 3.75 1cmgA17 GLY 132 HA3 0.02 0.31 0.76 -0.51 4.01 4.58 1cmgA17 ASP 133 H 0.05 -0.11 0.06 -0.55 8.40 7.85 1cmgA17 ASP 133 HA 0.04 0.22 0.50 -0.75 4.63 4.63 1cmgA17 ASP 133 HB2 0.09 0.05 -0.04 -0.04 2.71 2.77 1cmgA17 ASP 133 HB3 0.08 0.05 0.01 -0.04 2.70 2.79 1cmgA17 GLY 134 H 0.05 -0.08 -0.11 -0.55 8.43 7.75 1cmgA17 GLY 134 HA2 0.03 0.06 0.19 -0.51 4.01 3.77 1cmgA17 GLY 134 HA3 0.04 0.23 0.78 -0.51 4.01 4.54 1cmgA17 GLN 135 H 0.06 -0.02 0.11 -0.55 8.47 8.07 1cmgA17 GLN 135 HA 0.06 0.14 0.50 -0.75 4.36 4.30 1cmgA17 GLN 135 HB2 0.18 0.06 0.19 -0.04 2.15 2.55 1cmgA17 GLN 135 HB3 0.13 0.12 -0.16 -0.04 2.02 2.07 1cmgA17 GLN 135 HG2 0.18 -0.21 -0.22 -0.04 2.40 2.11 1cmgA17 GLN 135 HG3 0.46 0.03 -0.18 -0.04 2.39 2.65 1cmgA17 GLN 135 HE21 0.25 -0.03 -0.11 -0.04 6.97 7.04 1cmgA17 GLN 135 HE22 0.04 0.04 -0.10 -0.04 7.69 7.63 1cmgA17 VAL 136 H 0.02 0.42 0.27 -0.55 8.24 8.40 1cmgA17 VAL 136 HA -0.09 0.13 0.88 -0.75 4.13 4.29 1cmgA17 VAL 136 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 1cmgA17 VAL 136 HG13 0.12 0.06 0.01 -0.04 0.97 1.12 1cmgA17 VAL 136 HG23 0.00 0.05 -0.22 -0.04 0.95 0.75 1cmgA17 ASN 137 H -0.09 0.13 0.19 -0.55 8.53 8.21 1cmgA17 ASN 137 HA -0.14 0.32 0.90 -0.75 4.76 5.08 1cmgA17 ASN 137 HB2 -0.19 -0.22 0.19 -0.04 2.88 2.62 1cmgA17 ASN 137 HB3 -0.66 0.21 0.18 -0.04 2.79 2.49 1cmgA17 ASN 137 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.93 1cmgA17 ASN 137 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.67 1cmgA17 TYR 138 H -0.24 0.29 0.24 -0.55 8.29 8.03 1cmgA17 TYR 138 HA -1.22 0.16 0.52 -0.75 4.56 3.26 1cmgA17 TYR 138 HB2 -1.23 0.07 0.12 -0.04 3.06 1.99 1cmgA17 TYR 138 HB3 -0.40 -0.02 0.16 -0.04 2.98 2.67 1cmgA17 TYR 138 HD2 -0.42 -0.01 -0.03 -0.04 7.15 6.65 1cmgA17 TYR 138 HE2 0.03 0.06 -0.24 -0.04 6.85 6.66 1cmgA17 GLU 139 H -0.12 0.07 0.01 -0.55 8.60 8.02 1cmgA17 GLU 139 HA -0.29 0.16 0.45 -0.75 4.29 3.86 1cmgA17 GLU 139 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.11 1cmgA17 GLU 139 HB3 -0.07 0.06 -0.02 -0.04 1.99 1.92 1cmgA17 GLU 139 HG2 -0.05 0.06 0.02 -0.04 2.34 2.34 1cmgA17 GLU 139 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 1cmgA17 GLU 140 H -0.10 -0.03 -0.16 -0.55 8.60 7.76 1cmgA17 GLU 140 HA -0.08 0.19 0.45 -0.75 4.29 4.10 1cmgA17 GLU 140 HB2 -0.05 -0.23 0.06 -0.04 2.09 1.83 1cmgA17 GLU 140 HB3 -0.05 0.33 -0.09 -0.04 1.99 2.13 1cmgA17 GLU 140 HG2 -0.05 0.11 0.05 -0.04 2.34 2.42 1cmgA17 GLU 140 HG3 -0.09 -0.12 0.08 -0.04 2.34 2.17 1cmgA17 PHE 141 H 0.08 0.24 -0.33 -0.55 8.34 7.78 1cmgA17 PHE 141 HA -0.08 0.10 0.42 -0.75 4.62 4.31 1cmgA17 PHE 141 HB2 0.21 -0.07 0.10 -0.04 3.15 3.35 1cmgA17 PHE 141 HB3 0.24 0.03 0.18 -0.04 3.06 3.48 1cmgA17 PHE 141 HD2 -0.04 -0.01 -0.19 -0.04 7.28 7.00 1cmgA17 PHE 141 HE2 -0.33 -0.00 -0.14 -0.04 7.38 6.87 1cmgA17 PHE 141 HZ 0.20 0.02 -0.29 -0.04 7.32 7.21 1cmgA17 VAL 142 H -0.18 0.30 -0.47 -0.55 8.24 7.34 1cmgA17 VAL 142 HA -0.17 -0.00 0.48 -0.75 4.13 3.68 1cmgA17 VAL 142 HB -0.32 0.16 0.23 -0.04 2.12 2.15 1cmgA17 VAL 142 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.68 1cmgA17 VAL 142 HG23 -0.93 -0.06 0.01 -0.04 0.95 -0.07 1cmgA17 GLN 143 H -0.17 0.33 -0.13 -0.55 8.47 7.96 1cmgA17 GLN 143 HA -0.12 0.00 0.47 -0.75 4.36 3.96 1cmgA17 GLN 143 HB2 -0.11 0.13 0.07 -0.04 2.15 2.20 1cmgA17 GLN 143 HB3 -0.09 0.00 0.09 -0.04 2.02 1.99 1cmgA17 GLN 143 HG2 -0.09 -0.05 0.03 -0.04 2.40 2.24 1cmgA17 GLN 143 HG3 -0.12 0.19 0.17 -0.04 2.39 2.59 1cmgA17 GLN 143 HE21 -0.06 0.04 0.02 -0.04 6.97 6.93 1cmgA17 GLN 143 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 1cmgA17 MET 144 H -0.25 0.11 -0.51 -0.55 8.47 7.27 1cmgA17 MET 144 HA -0.17 0.28 0.59 -0.75 4.52 4.47 1cmgA17 MET 144 HB2 -0.19 0.04 0.09 -0.04 2.15 2.05 1cmgA17 MET 144 HB3 -0.39 -0.05 -0.01 -0.04 2.03 1.54 1cmgA17 MET 144 HG2 -0.14 0.12 0.03 -0.04 2.63 2.59 1cmgA17 MET 144 HG3 -0.13 -0.09 -0.08 -0.04 2.56 2.22 1cmgA17 MET 144 HE3 -0.10 -0.01 -0.00 -0.04 2.10 1.95 1cmgA17 MET 145 H -0.46 0.17 -0.24 -0.55 8.47 7.39 1cmgA17 MET 145 HA -0.32 0.12 0.69 -0.75 4.52 4.26 1cmgA17 MET 145 HB2 -1.24 0.21 0.14 -0.04 2.15 1.22 1cmgA17 MET 145 HB3 -0.25 -0.11 0.08 -0.04 2.03 1.70 1cmgA17 MET 145 HG2 0.08 -0.11 -0.05 -0.04 2.63 2.51 1cmgA17 MET 145 HG3 -0.09 0.01 -0.02 -0.04 2.56 2.42 1cmgA17 MET 145 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 1cmgA17 THR 146 H -0.18 0.33 0.16 -0.55 8.28 8.04 1cmgA17 THR 146 HA -0.05 -0.03 0.38 -0.75 4.39 3.94 1cmgA17 THR 146 HB -0.06 -0.08 0.17 -0.04 4.32 4.32 1cmgA17 THR 146 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.13 1cmgA17 ALA 147 H -0.12 0.12 -0.32 -0.55 8.40 7.54 1cmgA17 ALA 147 HA -0.06 0.03 0.73 -0.75 4.34 4.29 1cmgA17 ALA 147 HB3 -0.07 0.00 0.05 -0.04 1.41 1.36 1cmgA17 LYS 148 H -0.05 -0.03 0.03 -0.55 8.42 7.81 1cmgA17 LYS 148 HA -0.06 0.10 0.13 -0.75 4.32 3.74 1cmgA17 LYS 148 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 1cmgA17 LYS 148 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1cmgA17 LYS 148 HG2 -0.05 0.06 -0.04 -0.04 1.46 1.39 1cmgA17 LYS 148 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.39 1cmgA17 LYS 148 HD2 -0.03 0.01 0.07 -0.04 1.69 1.70 1cmgA17 LYS 148 HD3 -0.04 -0.02 0.05 -0.04 1.68 1.62 1cmgA17 LYS 148 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1cmgA17 LYS 148 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94