============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 -32.201 -53.991 17.125 -99.200 -91.000 HIS 44 0.900 -2.040 -6.191 -10.801 -99.200 -91.000 TYR 45 0.840 -1.188 -8.668 -13.917 -99.200 -91.000 PHE 47 1.000 -8.675 -0.778 -13.687 -99.200 -91.000 TYR 62 0.840 10.312 13.497 -27.410 -99.200 -91.000 HIS 67 0.900 11.991 9.138 -36.830 -99.200 -91.000 TYR 70 0.840 15.890 12.932 -41.013 -99.200 -91.000 TYR 79 0.840 12.441 24.029 -53.562 -99.200 -91.000 HIS 80 0.900 17.064 26.089 -50.965 -99.200 -91.000 HIS 94 0.900 20.252 28.016 -74.165 -99.200 -91.000 TRP 98 1.040 24.363 29.733 -78.329 -99.200 -91.000 TRP6 98 1.020 26.606 30.169 -78.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2clyA1 GLY 79 HA2 0.24 0.02 0.22 -0.51 4.01 3.99 2clyA1 GLY 79 HA3 0.10 0.04 0.17 -0.51 4.01 3.81 2clyA1 GLU 80 H 0.07 0.23 0.12 -0.55 8.60 8.48 2clyA1 GLU 80 HA -0.07 0.03 0.50 -0.75 4.29 3.99 2clyA1 GLU 80 HB2 0.04 0.02 0.13 -0.04 2.09 2.25 2clyA1 GLU 80 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 2clyA1 GLU 80 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2clyA1 GLU 80 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2clyA1 PHE 81 H 0.21 0.19 -0.06 -0.55 8.34 8.12 2clyA1 PHE 81 HA 0.00 0.03 0.39 -0.75 4.62 4.29 2clyA1 PHE 81 HB2 0.00 0.03 0.02 -0.04 3.15 3.16 2clyA1 PHE 81 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 2clyA1 PHE 81 HD2 0.00 0.09 -0.21 -0.04 7.28 7.11 2clyA1 PHE 81 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2clyA1 PHE 81 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2clyA1 ALA 82 H -1.34 0.32 -0.61 -0.55 8.40 6.22 2clyA1 ALA 82 HA -0.42 0.06 0.54 -0.75 4.34 3.77 2clyA1 ALA 82 HB3 -0.95 0.04 0.10 -0.04 1.41 0.56 2clyA1 ASP 83 H -0.30 0.26 0.16 -0.55 8.40 7.98 2clyA1 ASP 83 HA -0.12 -0.01 0.29 -0.75 4.63 4.04 2clyA1 ASP 83 HB2 -0.11 0.03 0.24 -0.04 2.71 2.82 2clyA1 ASP 83 HB3 -0.07 0.01 0.01 -0.04 2.70 2.61 2clyA1 LYS 84 H -0.08 0.46 -0.12 -0.55 8.42 8.14 2clyA1 LYS 84 HA -0.03 0.03 0.43 -0.75 4.32 4.00 2clyA1 LYS 84 HB2 -0.01 0.01 0.00 -0.04 1.87 1.83 2clyA1 LYS 84 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 2clyA1 LYS 84 HG2 -0.02 0.18 -0.12 -0.04 1.46 1.45 2clyA1 LYS 84 HG3 0.01 0.06 -0.02 -0.04 1.46 1.46 2clyA1 LYS 84 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2clyA1 LYS 84 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2clyA1 LYS 84 HE2 0.02 -0.09 -0.60 -0.04 2.99 2.28 2clyA1 LYS 84 HE3 0.07 -0.01 -0.11 -0.04 2.99 2.90 2clyA1 LEU 85 H -0.04 0.32 -0.20 -0.55 8.37 7.90 2clyA1 LEU 85 HA -0.00 -0.01 0.35 -0.75 4.35 3.94 2clyA1 LEU 85 HB2 0.03 0.08 0.22 -0.04 1.64 1.92 2clyA1 LEU 85 HB3 -0.02 0.08 0.30 -0.04 1.64 1.96 2clyA1 LEU 85 HG 0.01 -0.07 -0.12 -0.04 1.64 1.41 2clyA1 LEU 85 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2clyA1 LEU 85 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 2clyA1 ASN 86 H -0.07 1.07 0.09 -0.55 8.53 9.07 2clyA1 ASN 86 HA -0.03 -0.01 0.47 -0.75 4.76 4.44 2clyA1 ASN 86 HB2 -0.09 0.15 -0.05 -0.04 2.88 2.85 2clyA1 ASN 86 HB3 -0.05 0.00 0.00 -0.04 2.79 2.71 2clyA1 ASN 86 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.94 2clyA1 ASN 86 HD22 -0.10 -0.04 -0.08 -0.04 7.74 7.49 2clyA1 GLU 87 H -0.04 0.78 -0.00 -0.55 8.60 8.79 2clyA1 GLU 87 HA -0.02 -0.06 0.37 -0.75 4.29 3.83 2clyA1 GLU 87 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.15 2clyA1 GLU 87 HB3 -0.02 0.10 0.16 -0.04 1.99 2.19 2clyA1 GLU 87 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 2clyA1 GLU 87 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 2clyA1 GLN 88 H -0.02 0.75 -0.17 -0.55 8.47 8.48 2clyA1 GLN 88 HA -0.01 -0.05 0.60 -0.75 4.36 4.16 2clyA1 GLN 88 HB2 -0.01 0.06 0.15 -0.04 2.15 2.32 2clyA1 GLN 88 HB3 -0.00 0.25 0.32 -0.04 2.02 2.55 2clyA1 GLN 88 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.28 2clyA1 GLN 88 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 2clyA1 GLN 88 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2clyA1 GLN 88 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2clyA1 LYS 89 H -0.01 0.94 0.19 -0.55 8.42 8.99 2clyA1 LYS 89 HA -0.00 -0.06 0.36 -0.75 4.32 3.86 2clyA1 LYS 89 HB2 -0.01 0.09 0.25 -0.04 1.87 2.16 2clyA1 LYS 89 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 2clyA1 LYS 89 HG2 0.00 0.05 0.08 -0.04 1.46 1.55 2clyA1 LYS 89 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2clyA1 LYS 89 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2clyA1 LYS 89 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 2clyA1 LYS 89 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2clyA1 LYS 89 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2clyA1 ILE 90 H -0.01 0.70 -0.08 -0.55 8.25 8.31 2clyA1 ILE 90 HA -0.01 0.00 0.54 -0.75 4.18 3.96 2clyA1 ILE 90 HB -0.01 0.01 0.07 -0.04 1.89 1.91 2clyA1 ILE 90 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.27 2clyA1 ILE 90 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 2clyA1 ILE 90 HG23 -0.01 0.05 0.11 -0.04 0.93 1.04 2clyA1 ILE 90 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2clyA1 ALA 91 H -0.01 0.62 0.03 -0.55 8.40 8.49 2clyA1 ALA 91 HA -0.00 -0.05 0.39 -0.75 4.34 3.92 2clyA1 ALA 91 HB3 -0.00 0.06 0.21 -0.04 1.41 1.63 2clyA1 GLN 92 H -0.00 0.64 -0.22 -0.55 8.47 8.34 2clyA1 GLN 92 HA -0.00 -0.02 0.42 -0.75 4.36 4.00 2clyA1 GLN 92 HB2 -0.00 0.21 0.22 -0.04 2.15 2.54 2clyA1 GLN 92 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 2clyA1 GLN 92 HG2 -0.00 0.39 0.03 -0.04 2.40 2.78 2clyA1 GLN 92 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 2clyA1 GLN 92 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2clyA1 GLN 92 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 2clyA1 LEU 93 H -0.00 0.50 0.10 -0.55 8.37 8.42 2clyA1 LEU 93 HA -0.00 -0.06 0.41 -0.75 4.35 3.94 2clyA1 LEU 93 HB2 -0.00 0.15 0.23 -0.04 1.64 1.98 2clyA1 LEU 93 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 2clyA1 LEU 93 HG 0.00 -0.10 0.16 -0.04 1.64 1.65 2clyA1 LEU 93 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2clyA1 LEU 93 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 2clyA1 GLU 94 H -0.00 0.65 -0.42 -0.55 8.60 8.28 2clyA1 GLU 94 HA -0.00 -0.01 0.61 -0.75 4.29 4.13 2clyA1 GLU 94 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.99 2clyA1 GLU 94 HB3 -0.00 0.28 0.18 -0.04 1.99 2.40 2clyA1 GLU 94 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 2clyA1 GLU 94 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 2clyA1 GLU 95 H -0.00 0.65 0.17 -0.55 8.60 8.87 2clyA1 GLU 95 HA -0.00 0.01 0.64 -0.75 4.29 4.19 2clyA1 GLU 95 HB2 0.00 0.03 0.08 -0.04 2.09 2.15 2clyA1 GLU 95 HB3 -0.00 -0.08 0.13 -0.04 1.99 1.99 2clyA1 GLU 95 HG2 -0.00 0.29 0.16 -0.04 2.34 2.75 2clyA1 GLU 95 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.25 2clyA1 VAL 96 H -0.00 0.64 0.02 -0.55 8.24 8.35 2clyA1 VAL 96 HA 0.00 0.01 0.50 -0.75 4.13 3.88 2clyA1 VAL 96 HB 0.00 -0.02 0.17 -0.04 2.12 2.23 2clyA1 VAL 96 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.86 2clyA1 VAL 96 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 2clyA1 LYS 97 H -0.00 0.84 0.10 -0.55 8.42 8.80 2clyA1 LYS 97 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 2clyA1 LYS 97 HB2 -0.00 0.13 0.20 -0.04 1.87 2.16 2clyA1 LYS 97 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 2clyA1 LYS 97 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 2clyA1 LYS 97 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2clyA1 LYS 97 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2clyA1 LYS 97 HD3 0.00 -0.05 0.05 -0.04 1.68 1.64 2clyA1 LYS 97 HE2 0.00 0.09 0.15 -0.04 2.99 3.19 2clyA1 LYS 97 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.01 2clyA1 GLN 98 H -0.00 0.40 -0.50 -0.55 8.47 7.82 2clyA1 GLN 98 HA -0.00 -0.03 0.33 -0.75 4.36 3.90 2clyA1 GLN 98 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 2clyA1 GLN 98 HB3 -0.00 0.30 0.29 -0.04 2.02 2.57 2clyA1 GLN 98 HG2 -0.00 -0.04 0.07 -0.04 2.40 2.39 2clyA1 GLN 98 HG3 0.00 0.04 0.10 -0.04 2.39 2.48 2clyA1 GLN 98 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2clyA1 GLN 98 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2clyA1 ALA 99 H 0.00 0.84 0.12 -0.55 8.40 8.82 2clyA1 ALA 99 HA 0.00 -0.04 0.45 -0.75 4.34 4.00 2clyA1 ALA 99 HB3 0.00 0.01 0.16 -0.04 1.41 1.55 2clyA1 SER 100 H 0.00 0.69 -0.24 -0.55 8.46 8.37 2clyA1 SER 100 HA 0.00 -0.08 0.20 -0.75 4.49 3.85 2clyA1 SER 100 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 2clyA1 SER 100 HB3 0.00 0.19 0.20 -0.04 3.93 4.28 2clyA1 ILE 101 H 0.00 0.70 0.05 -0.55 8.25 8.45 2clyA1 ILE 101 HA 0.00 -0.03 0.59 -0.75 4.18 3.99 2clyA1 ILE 101 HB 0.00 -0.06 0.04 -0.04 1.89 1.83 2clyA1 ILE 101 HG12 0.00 -0.09 0.04 -0.04 1.49 1.40 2clyA1 ILE 101 HG13 0.00 0.37 0.34 -0.04 1.21 1.88 2clyA1 ILE 101 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2clyA1 ILE 101 HD13 0.00 -0.05 0.05 -0.04 0.88 0.84 2clyA1 LYS 102 H 0.00 0.72 0.03 -0.55 8.42 8.61 2clyA1 LYS 102 HA 0.00 -0.04 0.25 -0.75 4.32 3.78 2clyA1 LYS 102 HB2 0.00 0.20 0.20 -0.04 1.87 2.23 2clyA1 LYS 102 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2clyA1 LYS 102 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2clyA1 LYS 102 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2clyA1 LYS 102 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2clyA1 LYS 102 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2clyA1 LYS 102 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2clyA1 LYS 102 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2clyA1 GLN 103 H 0.00 0.81 -0.03 -0.55 8.47 8.71 2clyA1 GLN 103 HA 0.00 0.02 0.50 -0.75 4.36 4.12 2clyA1 GLN 103 HB2 0.00 0.09 0.08 -0.04 2.15 2.29 2clyA1 GLN 103 HB3 0.00 -0.06 0.02 -0.04 2.02 1.93 2clyA1 GLN 103 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 2clyA1 GLN 103 HG3 0.00 0.05 0.03 -0.04 2.39 2.42 2clyA1 GLN 103 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2clyA1 GLN 103 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2clyA1 ILE 104 H 0.00 0.68 0.05 -0.55 8.25 8.43 2clyA1 ILE 104 HA 0.00 -0.04 0.53 -0.75 4.18 3.93 2clyA1 ILE 104 HB 0.00 0.10 0.19 -0.04 1.89 2.14 2clyA1 ILE 104 HG12 0.00 -0.05 0.10 -0.04 1.49 1.51 2clyA1 ILE 104 HG13 0.00 0.01 0.06 -0.04 1.21 1.24 2clyA1 ILE 104 HG23 0.00 0.03 0.05 -0.04 0.93 0.97 2clyA1 ILE 104 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 2clyA1 GLN 105 H 0.00 0.66 -0.26 -0.55 8.47 8.32 2clyA1 GLN 105 HA 0.00 0.01 0.44 -0.75 4.36 4.06 2clyA1 GLN 105 HB2 0.00 0.21 0.12 -0.04 2.15 2.45 2clyA1 GLN 105 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 2clyA1 GLN 105 HG2 0.00 -0.07 0.03 -0.04 2.40 2.33 2clyA1 GLN 105 HG3 0.00 0.21 0.02 -0.04 2.39 2.57 2clyA1 GLN 105 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.89 2clyA1 GLN 105 HE22 0.00 -0.02 0.01 -0.04 7.69 7.63 2clyA1 ASP 106 H 0.00 0.38 -0.44 -0.55 8.40 7.80 2clyA1 ASP 106 HA 0.00 0.02 0.63 -0.75 4.63 4.52 2clyA1 ASP 106 HB2 0.00 0.14 0.17 -0.04 2.71 2.98 2clyA1 ASP 106 HB3 0.00 0.07 0.15 -0.04 2.70 2.89 2clyA1 ALA 107 H 0.00 0.63 0.16 -0.55 8.40 8.65 2clyA1 ALA 107 HA 0.00 -0.00 0.51 -0.75 4.34 4.10 2clyA1 ALA 107 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2clyA1 ILE 108 H 0.00 0.34 -0.72 -0.55 8.25 7.32 2clyA1 ILE 108 HA 0.01 -0.02 0.18 -0.75 4.18 3.59 2clyA1 ILE 108 HB 0.00 0.17 0.22 -0.04 1.89 2.24 2clyA1 ILE 108 HG12 0.00 -0.07 0.01 -0.04 1.49 1.39 2clyA1 ILE 108 HG13 0.00 0.16 0.06 -0.04 1.21 1.39 2clyA1 ILE 108 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.79 2clyA1 ILE 108 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2clyA1 ASP 109 H 0.00 0.36 0.01 -0.55 8.40 8.22 2clyA1 ASP 109 HA 0.01 0.01 0.31 -0.75 4.63 4.20 2clyA1 ASP 109 HB2 0.00 0.07 0.26 -0.04 2.71 3.00 2clyA1 ASP 109 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2clyA1 MET 110 H 0.01 0.55 -0.02 -0.55 8.47 8.45 2clyA1 MET 110 HA 0.01 -0.05 0.42 -0.75 4.52 4.15 2clyA1 MET 110 HB2 0.01 0.29 0.21 -0.04 2.15 2.62 2clyA1 MET 110 HB3 0.01 0.06 0.09 -0.04 2.03 2.14 2clyA1 MET 110 HG2 0.01 0.00 0.04 -0.04 2.63 2.64 2clyA1 MET 110 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 2clyA1 MET 110 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 2clyA1 GLU 111 H 0.01 0.52 -0.33 -0.55 8.60 8.25 2clyA1 GLU 111 HA 0.01 -0.06 0.31 -0.75 4.29 3.80 2clyA1 GLU 111 HB2 0.01 0.16 0.14 -0.04 2.09 2.36 2clyA1 GLU 111 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 2clyA1 GLU 111 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 2clyA1 GLU 111 HG3 0.01 0.21 0.08 -0.04 2.34 2.59 2clyA1 LYS 112 H 0.01 0.51 -0.04 -0.55 8.42 8.34 2clyA1 LYS 112 HA 0.01 -0.02 0.56 -0.75 4.32 4.11 2clyA1 LYS 112 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 2clyA1 LYS 112 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 2clyA1 LYS 112 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2clyA1 LYS 112 HG3 0.01 0.31 0.09 -0.04 1.46 1.82 2clyA1 LYS 112 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2clyA1 LYS 112 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2clyA1 LYS 112 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2clyA1 LYS 112 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 2clyA1 SER 113 H 0.01 0.76 0.04 -0.55 8.46 8.72 2clyA1 SER 113 HA 0.01 -0.05 0.36 -0.75 4.49 4.05 2clyA1 SER 113 HB2 0.01 0.15 0.27 -0.04 3.95 4.34 2clyA1 SER 113 HB3 0.01 -0.07 0.08 -0.04 3.93 3.91 2clyA1 GLN 114 H 0.01 0.61 0.01 -0.55 8.47 8.56 2clyA1 GLN 114 HA 0.02 -0.06 0.36 -0.75 4.36 3.93 2clyA1 GLN 114 HB2 0.01 0.15 0.18 -0.04 2.15 2.46 2clyA1 GLN 114 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 2clyA1 GLN 114 HG2 0.01 -0.06 0.04 -0.04 2.40 2.36 2clyA1 GLN 114 HG3 0.01 0.15 0.05 -0.04 2.39 2.56 2clyA1 GLN 114 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 2clyA1 GLN 114 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2clyA1 GLN 115 H 0.02 0.70 0.02 -0.55 8.47 8.66 2clyA1 GLN 115 HA 0.03 -0.09 0.28 -0.75 4.36 3.82 2clyA1 GLN 115 HB2 0.02 0.14 0.18 -0.04 2.15 2.45 2clyA1 GLN 115 HB3 0.03 -0.09 0.05 -0.04 2.02 1.97 2clyA1 GLN 115 HG2 0.02 -0.09 0.09 -0.04 2.40 2.37 2clyA1 GLN 115 HG3 0.02 0.27 0.09 -0.04 2.39 2.72 2clyA1 GLN 115 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2clyA1 GLN 115 HE22 0.01 0.03 -0.10 -0.04 7.69 7.60 2clyA1 ALA 116 H 0.03 0.54 -0.74 -0.55 8.40 7.68 2clyA1 ALA 116 HA 0.05 -0.08 0.41 -0.75 4.34 3.97 2clyA1 ALA 116 HB3 0.03 0.03 0.16 -0.04 1.41 1.58 2clyA1 LEU 117 H 0.04 0.36 0.20 -0.55 8.37 8.42 2clyA1 LEU 117 HA 0.06 -0.12 0.48 -0.75 4.35 4.02 2clyA1 LEU 117 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 2clyA1 LEU 117 HB3 0.04 -0.08 0.10 -0.04 1.64 1.66 2clyA1 LEU 117 HG 0.03 0.04 -0.08 -0.04 1.64 1.59 2clyA1 LEU 117 HD13 0.03 -0.03 0.01 -0.04 0.93 0.91 2clyA1 LEU 117 HD23 0.03 -0.03 0.11 -0.04 0.89 0.97 2clyA1 VAL 118 H 0.05 0.53 -0.60 -0.55 8.24 7.68 2clyA1 VAL 118 HA 0.05 -0.04 0.36 -0.75 4.13 3.75 2clyA1 VAL 118 HB 0.05 0.22 0.10 -0.04 2.12 2.45 2clyA1 VAL 118 HG13 0.02 -0.09 0.10 -0.04 0.97 0.96 2clyA1 VAL 118 HG23 0.03 0.09 -0.16 -0.04 0.95 0.86 2clyA1 GLN 119 H 0.06 0.04 0.11 -0.55 8.47 8.13 2clyA1 GLN 119 HA 0.13 -0.07 0.33 -0.75 4.36 4.00 2clyA1 GLN 119 HB2 0.39 -0.03 0.13 -0.04 2.15 2.60 2clyA1 GLN 119 HB3 0.13 -0.02 0.18 -0.04 2.02 2.27 2clyA1 GLN 119 HG2 0.12 0.03 0.11 -0.04 2.40 2.61 2clyA1 GLN 119 HG3 0.14 0.23 0.04 -0.04 2.39 2.77 2clyA1 GLN 119 HE21 0.06 -0.01 0.05 -0.04 6.97 7.03 2clyA1 GLN 119 HE22 0.09 0.14 0.07 -0.04 7.69 7.94 2clyA1 LYS 120 H 0.21 0.03 0.04 -0.55 8.42 8.15 2clyA1 LYS 120 HA 0.21 -0.14 0.39 -0.75 4.32 4.03 2clyA1 LYS 120 HB2 0.10 1.93 0.22 -0.04 1.87 4.08 2clyA1 LYS 120 HB3 0.08 -0.16 0.02 -0.04 1.79 1.69 2clyA1 LYS 120 HG2 0.04 -0.10 0.05 -0.04 1.46 1.41 2clyA1 LYS 120 HG3 0.06 -0.01 0.11 -0.04 1.46 1.58 2clyA1 LYS 120 HD2 0.04 -0.15 -0.25 -0.04 1.69 1.29 2clyA1 LYS 120 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 2clyA1 LYS 120 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2clyA1 LYS 120 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2clyA1 ARG 121 H 0.12 0.52 0.13 -0.55 8.46 8.67 2clyA1 ARG 121 HA 0.06 -0.12 0.24 -0.75 4.34 3.77 2clyA1 ARG 121 HB2 0.12 0.49 0.33 -0.04 1.90 2.79 2clyA1 ARG 121 HB3 0.18 -0.11 0.09 -0.04 1.80 1.93 2clyA1 ARG 121 HG2 0.06 -0.04 0.11 -0.04 1.67 1.76 2clyA1 ARG 121 HG3 0.08 -0.01 0.12 -0.04 1.67 1.83 2clyA1 ARG 121 HD2 0.14 -0.02 0.08 -0.04 3.22 3.38 2clyA1 ARG 121 HD3 0.02 -0.07 0.11 -0.04 3.22 3.24 2clyA1 HIS 122 H 0.27 0.68 -0.00 -0.55 8.41 8.81 2clyA1 HIS 122 HA 0.24 -0.02 0.39 -0.75 4.63 4.48 2clyA1 HIS 122 HB2 -0.03 -0.08 0.09 -0.04 3.26 3.21 2clyA1 HIS 122 HB3 -0.02 0.07 0.13 -0.04 3.20 3.33 2clyA1 HIS 122 HD2 -0.30 -0.06 -0.11 -0.04 6.97 6.45 2clyA1 HIS 122 HE1 -0.33 -0.09 -0.05 -0.04 7.75 7.23 2clyA1 TYR 123 H -0.67 0.56 -0.14 -0.55 8.29 7.49 2clyA1 TYR 123 HA -0.26 -0.07 0.27 -0.75 4.56 3.75 2clyA1 TYR 123 HB2 -0.23 0.21 0.10 -0.04 3.06 3.10 2clyA1 TYR 123 HB3 -0.17 -0.06 -0.00 -0.04 2.98 2.71 2clyA1 TYR 123 HD2 -0.19 0.12 0.02 -0.04 7.15 7.07 2clyA1 TYR 123 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.81 2clyA1 LEU 124 H -0.09 0.43 -0.28 -0.55 8.37 7.88 2clyA1 LEU 124 HA -0.15 -0.00 0.41 -0.75 4.35 3.85 2clyA1 LEU 124 HB2 -0.25 -0.01 0.13 -0.04 1.64 1.46 2clyA1 LEU 124 HB3 -0.58 0.21 0.21 -0.04 1.64 1.44 2clyA1 LEU 124 HG -0.89 -0.01 -0.24 -0.04 1.64 0.46 2clyA1 LEU 124 HD13 -0.20 -0.02 0.03 -0.04 0.93 0.70 2clyA1 LEU 124 HD23 -0.59 0.00 0.02 -0.04 0.89 0.28 2clyA1 PHE 125 H -0.23 0.36 0.02 -0.55 8.34 7.94 2clyA1 PHE 125 HA 0.01 -0.01 0.50 -0.75 4.62 4.37 2clyA1 PHE 125 HB2 0.02 0.10 0.19 -0.04 3.15 3.42 2clyA1 PHE 125 HB3 0.01 -0.05 0.12 -0.04 3.06 3.10 2clyA1 PHE 125 HD2 0.02 0.03 0.07 -0.04 7.28 7.35 2clyA1 PHE 125 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2clyA1 PHE 125 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 2clyA1 ASP 126 H 0.09 0.56 -0.11 -0.55 8.40 8.40 2clyA1 ASP 126 HA 0.08 -0.02 0.49 -0.75 4.63 4.43 2clyA1 ASP 126 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 2clyA1 ASP 126 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 2clyA1 VAL 127 H 0.02 0.91 0.02 -0.55 8.24 8.64 2clyA1 VAL 127 HA 0.03 -0.04 0.46 -0.75 4.13 3.82 2clyA1 VAL 127 HB -0.03 0.23 0.25 -0.04 2.12 2.53 2clyA1 VAL 127 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 2clyA1 VAL 127 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 2clyA1 GLN 128 H 0.01 0.49 -0.14 -0.55 8.47 8.28 2clyA1 GLN 128 HA 0.02 -0.03 0.36 -0.75 4.36 3.95 2clyA1 GLN 128 HB2 0.10 0.13 0.25 -0.04 2.15 2.59 2clyA1 GLN 128 HB3 0.06 -0.07 0.06 -0.04 2.02 2.03 2clyA1 GLN 128 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 2clyA1 GLN 128 HG3 -0.05 0.19 0.06 -0.04 2.39 2.55 2clyA1 GLN 128 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 2clyA1 GLN 128 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 2clyA1 ARG 129 H 0.07 0.81 0.11 -0.55 8.46 8.91 2clyA1 ARG 129 HA 0.04 -0.04 0.43 -0.75 4.34 4.02 2clyA1 ARG 129 HB2 0.06 0.07 0.18 -0.04 1.90 2.17 2clyA1 ARG 129 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 2clyA1 ARG 129 HG2 0.04 -0.04 0.06 -0.04 1.67 1.68 2clyA1 ARG 129 HG3 0.07 0.04 0.06 -0.04 1.67 1.81 2clyA1 ARG 129 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 2clyA1 ARG 129 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2clyA1 ASN 130 H 0.04 0.81 -0.10 -0.55 8.53 8.73 2clyA1 ASN 130 HA 0.03 -0.06 0.42 -0.75 4.76 4.39 2clyA1 ASN 130 HB2 0.03 0.19 0.24 -0.04 2.88 3.30 2clyA1 ASN 130 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 2clyA1 ASN 130 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.98 2clyA1 ASN 130 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 2clyA1 ASN 131 H 0.02 0.81 0.05 -0.55 8.53 8.86 2clyA1 ASN 131 HA 0.02 -0.07 0.40 -0.75 4.76 4.35 2clyA1 ASN 131 HB2 0.02 0.22 0.26 -0.04 2.88 3.33 2clyA1 ASN 131 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 2clyA1 ASN 131 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 2clyA1 ASN 131 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2clyA1 ILE 132 H 0.02 0.54 -0.04 -0.55 8.25 8.22 2clyA1 ILE 132 HA 0.02 -0.06 0.38 -0.75 4.18 3.77 2clyA1 ILE 132 HB 0.02 0.14 0.21 -0.04 1.89 2.22 2clyA1 ILE 132 HG12 0.03 0.27 0.14 -0.04 1.49 1.89 2clyA1 ILE 132 HG13 0.03 -0.05 0.04 -0.04 1.21 1.18 2clyA1 ILE 132 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.80 2clyA1 ILE 132 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 2clyA1 ALA 133 H 0.02 0.63 0.01 -0.55 8.40 8.52 2clyA1 ALA 133 HA 0.01 -0.06 0.33 -0.75 4.34 3.87 2clyA1 ALA 133 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 2clyA1 MET 134 H 0.02 0.64 -0.08 -0.55 8.47 8.50 2clyA1 MET 134 HA 0.03 -0.04 0.46 -0.75 4.52 4.21 2clyA1 MET 134 HB2 0.02 0.20 0.17 -0.04 2.15 2.50 2clyA1 MET 134 HB3 0.02 0.01 0.08 -0.04 2.03 2.10 2clyA1 MET 134 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 2clyA1 MET 134 HG3 0.02 -0.06 0.09 -0.04 2.56 2.57 2clyA1 MET 134 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 2clyA1 ALA 135 H 0.02 0.69 0.05 -0.55 8.40 8.61 2clyA1 ALA 135 HA 0.03 -0.06 0.24 -0.75 4.34 3.79 2clyA1 ALA 135 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2clyA1 LEU 136 H 0.03 0.57 -0.21 -0.55 8.37 8.21 2clyA1 LEU 136 HA 0.04 0.02 0.61 -0.75 4.35 4.26 2clyA1 LEU 136 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 2clyA1 LEU 136 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 2clyA1 LEU 136 HG 0.02 0.14 0.01 -0.04 1.64 1.77 2clyA1 LEU 136 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 2clyA1 LEU 136 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2clyA1 GLU 137 H 0.04 0.52 0.01 -0.55 8.60 8.62 2clyA1 GLU 137 HA 0.11 -0.03 0.47 -0.75 4.29 4.08 2clyA1 GLU 137 HB2 0.04 0.16 0.33 -0.04 2.09 2.59 2clyA1 GLU 137 HB3 0.06 -0.05 0.05 -0.04 1.99 2.01 2clyA1 GLU 137 HG2 0.04 0.01 0.09 -0.04 2.34 2.44 2clyA1 GLU 137 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 2clyA1 VAL 138 H 0.05 0.71 0.08 -0.55 8.24 8.52 2clyA1 VAL 138 HA 0.05 -0.03 0.41 -0.75 4.13 3.81 2clyA1 VAL 138 HB 0.03 0.11 0.09 -0.04 2.12 2.32 2clyA1 VAL 138 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2clyA1 VAL 138 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2clyA1 THR 139 H 0.06 0.47 -0.36 -0.55 8.28 7.90 2clyA1 THR 139 HA 0.05 -0.04 0.37 -0.75 4.39 4.02 2clyA1 THR 139 HB 0.07 0.11 0.26 -0.04 4.32 4.72 2clyA1 THR 139 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 2clyA1 TYR 140 H 0.18 0.83 0.10 -0.55 8.29 8.85 2clyA1 TYR 140 HA 0.01 -0.05 0.40 -0.75 4.56 4.17 2clyA1 TYR 140 HB2 0.01 0.03 0.17 -0.04 3.06 3.23 2clyA1 TYR 140 HB3 0.01 0.07 0.23 -0.04 2.98 3.25 2clyA1 TYR 140 HD2 0.00 0.00 0.04 -0.04 7.15 7.16 2clyA1 TYR 140 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 2clyA1 ARG 141 H 0.09 0.76 -0.05 -0.55 8.46 8.71 2clyA1 ARG 141 HA -0.18 -0.05 0.43 -0.75 4.34 3.78 2clyA1 ARG 141 HB2 0.06 0.14 0.21 -0.04 1.90 2.27 2clyA1 ARG 141 HB3 0.11 -0.07 0.04 -0.04 1.80 1.84 2clyA1 ARG 141 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 2clyA1 ARG 141 HG3 0.07 0.06 0.05 -0.04 1.67 1.81 2clyA1 ARG 141 HD2 0.06 0.00 -0.06 -0.04 3.22 3.18 2clyA1 ARG 141 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.21 2clyA1 GLU 142 H 0.05 0.95 0.09 -0.55 8.60 9.15 2clyA1 GLU 142 HA 0.11 -0.08 0.41 -0.75 4.29 3.97 2clyA1 GLU 142 HB2 0.04 0.18 0.20 -0.04 2.09 2.47 2clyA1 GLU 142 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 2clyA1 GLU 142 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 2clyA1 GLU 142 HG3 0.04 0.03 0.08 -0.04 2.34 2.44 2clyA1 ARG 143 H -0.01 0.62 -0.30 -0.55 8.46 8.22 2clyA1 ARG 143 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 2clyA1 ARG 143 HB2 -0.05 0.21 0.27 -0.04 1.90 2.29 2clyA1 ARG 143 HB3 0.00 -0.09 0.07 -0.04 1.80 1.74 2clyA1 ARG 143 HG2 0.04 -0.08 0.04 -0.04 1.67 1.62 2clyA1 ARG 143 HG3 0.05 0.31 0.04 -0.04 1.67 2.03 2clyA1 ARG 143 HD2 0.14 -0.00 -0.02 -0.04 3.22 3.30 2clyA1 ARG 143 HD3 0.07 -0.04 0.02 -0.04 3.22 3.22 2clyA1 LEU 144 H -0.22 0.58 0.11 -0.55 8.37 8.29 2clyA1 LEU 144 HA -0.14 -0.05 0.43 -0.75 4.35 3.84 2clyA1 LEU 144 HB2 -0.33 0.23 0.28 -0.04 1.64 1.79 2clyA1 LEU 144 HB3 -0.30 -0.08 0.03 -0.04 1.64 1.24 2clyA1 LEU 144 HG -0.76 0.17 0.07 -0.04 1.64 1.08 2clyA1 LEU 144 HD13 -0.31 -0.02 0.02 -0.04 0.93 0.58 2clyA1 LEU 144 HD23 -0.26 -0.03 0.05 -0.04 0.89 0.60 2clyA1 HIS 145 H -0.04 0.67 -0.06 -0.55 8.41 8.44 2clyA1 HIS 145 HA 0.01 -0.03 0.47 -0.75 4.63 4.32 2clyA1 HIS 145 HB2 -0.01 0.10 0.14 -0.04 3.26 3.45 2clyA1 HIS 145 HB3 0.03 -0.05 0.04 -0.04 3.20 3.17 2clyA1 HIS 145 HD2 -0.05 0.02 -0.22 -0.04 6.97 6.67 2clyA1 HIS 145 HE1 -0.13 -0.01 -0.00 -0.04 7.75 7.56 2clyA1 ARG 146 H 0.08 0.69 -0.15 -0.55 8.46 8.52 2clyA1 ARG 146 HA 0.08 -0.06 0.37 -0.75 4.34 3.97 2clyA1 ARG 146 HB2 0.04 -0.05 0.14 -0.04 1.90 1.99 2clyA1 ARG 146 HB3 0.03 0.22 0.31 -0.04 1.80 2.33 2clyA1 ARG 146 HG2 0.02 0.01 -0.12 -0.04 1.67 1.55 2clyA1 ARG 146 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.53 2clyA1 ARG 146 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 2clyA1 ARG 146 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2clyA1 VAL 147 H 0.02 0.57 -0.04 -0.55 8.24 8.25 2clyA1 VAL 147 HA 0.02 -0.03 0.35 -0.75 4.13 3.72 2clyA1 VAL 147 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 2clyA1 VAL 147 HG13 -0.00 0.07 0.04 -0.04 0.97 1.04 2clyA1 VAL 147 HG23 0.01 0.11 0.10 -0.04 0.95 1.13 2clyA1 TYR 148 H 0.14 0.52 -0.16 -0.55 8.29 8.25 2clyA1 TYR 148 HA -0.01 -0.05 0.41 -0.75 4.56 4.16 2clyA1 TYR 148 HB2 -0.04 -0.02 0.14 -0.04 3.06 3.10 2clyA1 TYR 148 HB3 -0.00 0.18 0.28 -0.04 2.98 3.40 2clyA1 TYR 148 HD2 0.03 0.02 0.05 -0.04 7.15 7.21 2clyA1 TYR 148 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2clyA1 ARG 149 H 0.23 0.65 0.11 -0.55 8.46 8.90 2clyA1 ARG 149 HA -0.15 -0.06 0.33 -0.75 4.34 3.69 2clyA1 ARG 149 HB2 0.14 -0.02 0.13 -0.04 1.90 2.10 2clyA1 ARG 149 HB3 0.07 0.13 0.17 -0.04 1.80 2.13 2clyA1 ARG 149 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.43 2clyA1 ARG 149 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 2clyA1 ARG 149 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 2clyA1 ARG 149 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2clyA1 GLU 150 H -0.00 0.61 -0.35 -0.55 8.60 8.32 2clyA1 GLU 150 HA -0.02 -0.01 0.26 -0.75 4.29 3.76 2clyA1 GLU 150 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 2clyA1 GLU 150 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.90 2clyA1 GLU 150 HG2 0.00 -0.10 0.00 -0.04 2.34 2.20 2clyA1 GLU 150 HG3 0.01 0.28 0.03 -0.04 2.34 2.62 2clyA1 VAL 151 H -0.04 0.65 0.17 -0.55 8.24 8.47 2clyA1 VAL 151 HA -0.02 -0.01 0.59 -0.75 4.13 3.93 2clyA1 VAL 151 HB -0.04 0.19 0.27 -0.04 2.12 2.50 2clyA1 VAL 151 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 2clyA1 VAL 151 HG23 -0.01 -0.01 0.09 -0.04 0.95 0.98 2clyA1 LYS 152 H -0.20 0.71 0.06 -0.55 8.42 8.43 2clyA1 LYS 152 HA -0.10 -0.06 0.36 -0.75 4.32 3.77 2clyA1 LYS 152 HB2 -0.50 -0.00 0.08 -0.04 1.87 1.41 2clyA1 LYS 152 HB3 -0.38 0.11 0.05 -0.04 1.79 1.53 2clyA1 LYS 152 HG2 -0.12 -0.01 -0.11 -0.04 1.46 1.17 2clyA1 LYS 152 HG3 -0.12 -0.06 0.06 -0.04 1.46 1.30 2clyA1 LYS 152 HD2 -0.32 -0.01 -0.01 -0.04 1.69 1.31 2clyA1 LYS 152 HD3 -0.31 0.02 -0.04 -0.04 1.68 1.32 2clyA1 LYS 152 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2clyA1 LYS 152 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 2clyA1 ASN 153 H -0.10 0.75 -0.16 -0.55 8.53 8.48 2clyA1 ASN 153 HA -0.01 -0.08 0.45 -0.75 4.76 4.37 2clyA1 ASN 153 HB2 -0.03 0.00 0.16 -0.04 2.88 2.97 2clyA1 ASN 153 HB3 -0.03 0.20 0.26 -0.04 2.79 3.18 2clyA1 ASN 153 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 2clyA1 ASN 153 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 2clyA1 ARG 154 H -0.02 0.57 -0.10 -0.55 8.46 8.36 2clyA1 ARG 154 HA -0.01 -0.02 0.50 -0.75 4.34 4.06 2clyA1 ARG 154 HB2 0.01 0.07 0.24 -0.04 1.90 2.18 2clyA1 ARG 154 HB3 0.02 -0.09 0.09 -0.04 1.80 1.77 2clyA1 ARG 154 HG2 -0.03 0.31 0.19 -0.04 1.67 2.10 2clyA1 ARG 154 HG3 -0.02 -0.08 0.06 -0.04 1.67 1.58 2clyA1 ARG 154 HD2 -0.09 -0.04 0.06 -0.04 3.22 3.11 2clyA1 ARG 154 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.12 2clyA1 LEU 155 H 0.03 0.61 0.06 -0.55 8.37 8.52 2clyA1 LEU 155 HA 0.16 -0.01 0.61 -0.75 4.35 4.36 2clyA1 LEU 155 HB2 0.00 0.11 0.22 -0.04 1.64 1.93 2clyA1 LEU 155 HB3 0.02 -0.04 0.05 -0.04 1.64 1.64 2clyA1 LEU 155 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 2clyA1 LEU 155 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2clyA1 LEU 155 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2clyA1 ASP 156 H 0.03 0.91 0.13 -0.55 8.40 8.92 2clyA1 ASP 156 HA 0.04 -0.07 0.38 -0.75 4.63 4.22 2clyA1 ASP 156 HB2 0.02 0.15 0.11 -0.04 2.71 2.94 2clyA1 ASP 156 HB3 0.01 -0.07 0.06 -0.04 2.70 2.66 2clyA1 TYR 157 H 0.16 0.37 -0.69 -0.55 8.29 7.58 2clyA1 TYR 157 HA -0.05 -0.02 0.43 -0.75 4.56 4.16 2clyA1 TYR 157 HB2 -0.07 0.07 0.16 -0.04 3.06 3.18 2clyA1 TYR 157 HB3 -0.12 0.33 0.24 -0.04 2.98 3.39 2clyA1 TYR 157 HD2 -0.37 0.03 -0.09 -0.04 7.15 6.68 2clyA1 TYR 157 HE2 -0.16 -0.01 -0.02 -0.04 6.85 6.61 2clyA1 HIS 158 H 0.23 0.48 0.04 -0.55 8.41 8.62 2clyA1 HIS 158 HA 0.07 -0.02 0.43 -0.75 4.63 4.36 2clyA1 HIS 158 HB2 0.06 0.17 0.24 -0.04 3.26 3.69 2clyA1 HIS 158 HB3 0.04 -0.06 0.06 -0.04 3.20 3.19 2clyA1 HIS 158 HD2 0.08 0.25 0.17 -0.04 6.97 7.43 2clyA1 HIS 158 HE1 0.06 -0.02 0.03 -0.04 7.75 7.77 2clyA1 ILE 159 H 0.09 0.31 -0.19 -0.55 8.25 7.91 2clyA1 ILE 159 HA 0.02 0.00 0.48 -0.75 4.18 3.93 2clyA1 ILE 159 HB 0.01 0.08 0.13 -0.04 1.89 2.08 2clyA1 ILE 159 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 2clyA1 ILE 159 HG13 0.04 0.00 0.01 -0.04 1.21 1.22 2clyA1 ILE 159 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2clyA1 ILE 159 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 2clyA1 SER 160 H -0.06 0.70 0.02 -0.55 8.46 8.58 2clyA1 SER 160 HA -0.06 -0.03 0.41 -0.75 4.49 4.05 2clyA1 SER 160 HB2 -0.18 0.09 0.21 -0.04 3.95 4.03 2clyA1 SER 160 HB3 -0.10 -0.06 0.06 -0.04 3.93 3.78 2clyA1 VAL 161 H -0.31 0.77 -0.03 -0.55 8.24 8.12 2clyA1 VAL 161 HA -0.19 -0.03 0.46 -0.75 4.13 3.62 2clyA1 VAL 161 HB -0.25 0.14 0.22 -0.04 2.12 2.18 2clyA1 VAL 161 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 2clyA1 VAL 161 HG23 -0.64 -0.00 0.04 -0.04 0.95 0.31 2clyA1 GLN 162 H -0.05 0.77 0.11 -0.55 8.47 8.75 2clyA1 GLN 162 HA -0.02 -0.06 0.45 -0.75 4.36 3.98 2clyA1 GLN 162 HB2 0.00 0.13 0.27 -0.04 2.15 2.51 2clyA1 GLN 162 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 2clyA1 GLN 162 HG2 0.01 -0.06 0.08 -0.04 2.40 2.39 2clyA1 GLN 162 HG3 0.03 -0.00 0.13 -0.04 2.39 2.51 2clyA1 GLN 162 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 2clyA1 GLN 162 HE22 0.09 -0.01 0.02 -0.04 7.69 7.76 2clyA1 ASN 163 H -0.04 0.89 -0.10 -0.55 8.53 8.74 2clyA1 ASN 163 HA -0.02 -0.08 0.40 -0.75 4.76 4.31 2clyA1 ASN 163 HB2 -0.04 0.20 0.20 -0.04 2.88 3.21 2clyA1 ASN 163 HB3 -0.02 -0.09 0.03 -0.04 2.79 2.67 2clyA1 ASN 163 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 2clyA1 ASN 163 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 2clyA1 MET 164 H -0.06 0.66 0.01 -0.55 8.47 8.54 2clyA1 MET 164 HA -0.03 -0.04 0.51 -0.75 4.52 4.20 2clyA1 MET 164 HB2 -0.06 0.02 0.15 -0.04 2.15 2.22 2clyA1 MET 164 HB3 -0.07 0.13 0.22 -0.04 2.03 2.27 2clyA1 MET 164 HG2 -0.03 -0.08 0.05 -0.04 2.63 2.52 2clyA1 MET 164 HG3 -0.04 -0.02 0.03 -0.04 2.56 2.49 2clyA1 MET 164 HE3 -0.03 0.00 -0.28 -0.04 2.10 1.75 2clyA1 MET 165 H -0.04 0.67 -0.04 -0.55 8.47 8.51 2clyA1 MET 165 HA -0.02 -0.02 0.45 -0.75 4.52 4.17 2clyA1 MET 165 HB2 -0.02 0.19 0.22 -0.04 2.15 2.50 2clyA1 MET 165 HB3 -0.02 -0.07 0.06 -0.04 2.03 1.95 2clyA1 MET 165 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.52 2clyA1 MET 165 HG3 -0.04 0.17 -0.06 -0.04 2.56 2.59 2clyA1 MET 165 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2clyA1 ARG 166 H -0.02 0.58 -0.06 -0.55 8.46 8.41 2clyA1 ARG 166 HA -0.01 -0.02 0.27 -0.75 4.34 3.82 2clyA1 ARG 166 HB2 -0.01 0.14 0.22 -0.04 1.90 2.22 2clyA1 ARG 166 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 2clyA1 ARG 166 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2clyA1 ARG 166 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 2clyA1 ARG 166 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2clyA1 ARG 166 HD3 -0.01 0.04 -0.16 -0.04 3.22 3.05 2clyA1 GLN 167 H -0.01 0.61 0.00 -0.55 8.47 8.53 2clyA1 GLN 167 HA 0.01 -0.05 0.35 -0.75 4.36 3.91 2clyA1 GLN 167 HB2 -0.01 0.15 0.20 -0.04 2.15 2.45 2clyA1 GLN 167 HB3 -0.00 0.08 0.16 -0.04 2.02 2.21 2clyA1 GLN 167 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.32 2clyA1 GLN 167 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 2clyA1 GLN 167 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2clyA1 GLN 167 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2clyA1 LYS 168 H -0.00 0.62 -0.18 -0.55 8.42 8.30 2clyA1 LYS 168 HA 0.02 -0.05 0.34 -0.75 4.32 3.87 2clyA1 LYS 168 HB2 -0.01 0.25 0.22 -0.04 1.87 2.29 2clyA1 LYS 168 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.80 2clyA1 LYS 168 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 2clyA1 LYS 168 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 2clyA1 LYS 168 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2clyA1 LYS 168 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2clyA1 LYS 168 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2clyA1 LYS 168 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2clyA1 GLU 169 H -0.01 0.78 0.10 -0.55 8.60 8.93 2clyA1 GLU 169 HA -0.01 -0.04 0.51 -0.75 4.29 4.00 2clyA1 GLU 169 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 2clyA1 GLU 169 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 2clyA1 GLU 169 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.22 2clyA1 GLU 169 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.23 2clyA1 GLN 170 H 0.02 0.95 0.02 -0.55 8.47 8.91 2clyA1 GLN 170 HA 0.03 -0.04 0.45 -0.75 4.36 4.05 2clyA1 GLN 170 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 2clyA1 GLN 170 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 2clyA1 GLN 170 HG2 0.01 -0.05 0.02 -0.04 2.40 2.33 2clyA1 GLN 170 HG3 0.01 0.13 -0.08 -0.04 2.39 2.41 2clyA1 GLN 170 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2clyA1 GLN 170 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2clyA1 GLU 171 H 0.04 1.04 0.14 -0.55 8.60 9.27 2clyA1 GLU 171 HA 0.04 -0.07 0.33 -0.75 4.29 3.83 2clyA1 GLU 171 HB2 0.05 0.18 0.22 -0.04 2.09 2.50 2clyA1 GLU 171 HB3 0.05 -0.08 0.03 -0.04 1.99 1.94 2clyA1 GLU 171 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 2clyA1 GLU 171 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 2clyA1 HIS 172 H 0.15 0.61 -0.30 -0.55 8.41 8.33 2clyA1 HIS 172 HA 0.06 -0.05 0.40 -0.75 4.63 4.28 2clyA1 HIS 172 HB2 0.03 -0.01 0.13 -0.04 3.26 3.36 2clyA1 HIS 172 HB3 0.02 0.19 0.24 -0.04 3.20 3.61 2clyA1 HIS 172 HD2 -0.02 0.03 -0.18 -0.04 6.97 6.75 2clyA1 HIS 172 HE1 0.11 -0.01 -0.01 -0.04 7.75 7.80 2clyA1 MET 173 H 0.14 0.65 0.06 -0.55 8.47 8.77 2clyA1 MET 173 HA 0.11 -0.03 0.48 -0.75 4.52 4.33 2clyA1 MET 173 HB2 0.06 0.16 0.24 -0.04 2.15 2.57 2clyA1 MET 173 HB3 0.05 -0.02 0.09 -0.04 2.03 2.11 2clyA1 MET 173 HG2 0.03 -0.06 0.09 -0.04 2.63 2.65 2clyA1 MET 173 HG3 -0.02 -0.01 0.06 -0.04 2.56 2.56 2clyA1 MET 173 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 2clyA1 ILE 174 H 0.05 0.52 -0.12 -0.55 8.25 8.16 2clyA1 ILE 174 HA 0.06 0.00 0.45 -0.75 4.18 3.94 2clyA1 ILE 174 HB 0.03 -0.06 0.10 -0.04 1.89 1.92 2clyA1 ILE 174 HG12 0.03 0.22 0.15 -0.04 1.49 1.84 2clyA1 ILE 174 HG13 0.02 0.02 -0.21 -0.04 1.21 1.00 2clyA1 ILE 174 HG23 0.03 0.05 0.01 -0.04 0.93 0.99 2clyA1 ILE 174 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2clyA1 ASN 175 H 0.01 0.47 -0.09 -0.55 8.53 8.37 2clyA1 ASN 175 HA -0.01 -0.04 0.49 -0.75 4.76 4.44 2clyA1 ASN 175 HB2 -0.02 0.09 0.17 -0.04 2.88 3.08 2clyA1 ASN 175 HB3 -0.08 0.09 0.08 -0.04 2.79 2.84 2clyA1 ASN 175 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 2clyA1 ASN 175 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.65 2clyA1 TRP 176 H 0.07 0.60 -0.07 -0.55 7.97 8.02 2clyA1 TRP 176 HA -0.11 -0.00 0.46 -0.75 4.62 4.20 2clyA1 TRP 176 HB2 -0.25 0.07 0.13 -0.04 3.23 3.13 2clyA1 TRP 176 HB3 -0.06 0.09 0.12 -0.04 3.23 3.34 2clyA1 TRP 176 HD1 -0.05 -0.01 0.01 -0.04 7.22 7.13 2clyA1 TRP 176 HE1 0.03 -0.02 -0.00 -0.04 10.20 10.16 2clyA1 TRP 176 HE3 -0.01 0.05 -0.28 -0.04 7.59 7.31 2clyA1 TRP 176 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.39 2clyA1 TRP 176 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.04 2clyA1 TRP 176 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2clyA1 VAL 177 H 0.19 0.53 -0.19 -0.55 8.24 8.21 2clyA1 VAL 177 HA 0.18 0.03 0.42 -0.75 4.13 4.00 2clyA1 VAL 177 HB 0.08 0.10 0.26 -0.04 2.12 2.52 2clyA1 VAL 177 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 2clyA1 VAL 177 HG23 0.18 0.06 0.04 -0.04 0.95 1.19 2clyA1 GLU 178 H 0.00 0.64 0.12 -0.55 8.60 8.82 2clyA1 GLU 178 HA -0.03 -0.03 0.37 -0.75 4.29 3.85 2clyA1 GLU 178 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 2clyA1 GLU 178 HB3 -0.01 0.00 0.14 -0.04 1.99 2.08 2clyA1 GLU 178 HG2 -0.03 0.12 0.25 -0.04 2.34 2.63 2clyA1 GLU 178 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 2clyA1 LYS 179 H -0.10 0.49 -0.07 -0.55 8.42 8.19 2clyA1 LYS 179 HA -0.11 -0.04 0.30 -0.75 4.32 3.72 2clyA1 LYS 179 HB2 -0.23 0.25 0.13 -0.04 1.87 1.98 2clyA1 LYS 179 HB3 -0.24 -0.04 -0.02 -0.04 1.79 1.45 2clyA1 LYS 179 HG2 -0.09 -0.06 0.06 -0.04 1.46 1.32 2clyA1 LYS 179 HG3 -0.09 0.00 0.09 -0.04 1.46 1.42 2clyA1 LYS 179 HD2 -0.10 -0.00 -0.05 -0.04 1.69 1.50 2clyA1 LYS 179 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 2clyA1 LYS 179 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2clyA1 LYS 179 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.88 2clyA1 ARG 180 H -0.22 0.34 -0.80 -0.55 8.46 7.23 2clyA1 ARG 180 HA -0.27 0.05 0.66 -0.75 4.34 4.03 2clyA1 ARG 180 HB2 -0.74 0.18 0.14 -0.04 1.90 1.44 2clyA1 ARG 180 HB3 -0.24 0.05 0.18 -0.04 1.80 1.76 2clyA1 ARG 180 HG2 -0.24 -0.06 -0.00 -0.04 1.67 1.33 2clyA1 ARG 180 HG3 -0.22 -0.02 0.06 -0.04 1.67 1.45 2clyA1 ARG 180 HD2 -0.52 -0.01 0.01 -0.04 3.22 2.67 2clyA1 ARG 180 HD3 -1.58 0.02 0.01 -0.04 3.22 1.63 2clyA1 VAL 181 H -0.08 0.59 0.28 -0.55 8.24 8.47 2clyA1 VAL 181 HA -0.04 0.09 0.59 -0.75 4.13 4.01 2clyA1 VAL 181 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 2clyA1 VAL 181 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2clyA1 VAL 181 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2clyA1 VAL 182 H -0.06 0.79 0.08 -0.55 8.24 8.50 2clyA1 VAL 182 HA -0.03 0.03 0.48 -0.75 4.13 3.85 2clyA1 VAL 182 HB -0.05 0.07 -0.04 -0.04 2.12 2.06 2clyA1 VAL 182 HG13 -0.03 -0.02 0.07 -0.04 0.97 0.95 2clyA1 VAL 182 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2clyA1 GLN 183 H -0.07 0.23 -1.19 -0.55 8.47 6.88 2clyA1 GLN 183 HA -0.06 0.09 0.48 -0.75 4.36 4.12 2clyA1 GLN 183 HB2 -0.11 0.18 0.11 -0.04 2.15 2.28 2clyA1 GLN 183 HB3 -0.09 0.25 0.14 -0.04 2.02 2.28 2clyA1 GLN 183 HG2 -0.08 -0.05 0.07 -0.04 2.40 2.30 2clyA1 GLN 183 HG3 -0.06 -0.06 0.06 -0.04 2.39 2.30 2clyA1 GLN 183 HE21 -0.06 -0.05 0.02 -0.04 6.97 6.85 2clyA1 GLN 183 HE22 -0.06 -0.03 0.03 -0.04 7.69 7.58