============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 21 1.040 -4.292 -26.739 1.341 -99.200 -91.000 TRP6 21 1.020 -5.845 -27.557 -0.298 -99.200 -91.000 HIS 27 0.900 -7.663 -32.425 0.054 -99.200 -91.000 TYR 43 0.840 -4.108 -22.556 -2.019 -99.200 -91.000 HIS 44 0.900 -7.050 -20.053 -5.913 -99.200 -91.000 HIS 50 0.900 -19.110 -18.141 -3.229 -99.200 -91.000 HIS 51 0.900 -17.348 -23.936 2.509 -99.200 -91.000 HIS 52 0.900 -17.948 -19.313 7.635 -99.200 -91.000 HIS 53 0.900 -15.653 -15.431 3.602 -99.200 -91.000 HIS 54 0.900 -23.985 -16.739 -1.963 -99.200 -91.000 HIS 55 0.900 -28.087 -16.779 4.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA15 SER 66 HA 0.00 -0.04 0.22 -0.75 4.49 3.92 2kngA15 SER 66 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 2kngA15 SER 66 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 2kngA15 GLY 67 H 0.00 0.25 0.16 -0.55 8.43 8.30 2kngA15 GLY 67 HA2 0.00 0.04 0.39 -0.51 4.01 3.94 2kngA15 GLY 67 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2kngA15 SER 68 H 0.00 0.26 0.19 -0.55 8.46 8.37 2kngA15 SER 68 HA 0.00 0.12 0.64 -0.75 4.49 4.50 2kngA15 SER 68 HB2 0.00 0.08 -0.18 -0.04 3.95 3.81 2kngA15 SER 68 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 2kngA15 GLY 69 H 0.01 0.09 0.14 -0.55 8.43 8.13 2kngA15 GLY 69 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2kngA15 GLY 69 HA3 0.01 0.12 0.51 -0.51 4.01 4.13 2kngA15 ARG 70 H 0.01 0.13 0.16 -0.55 8.46 8.20 2kngA15 ARG 70 HA 0.01 0.03 0.29 -0.75 4.34 3.92 2kngA15 ARG 70 HB2 0.01 0.15 -0.08 -0.04 1.90 1.93 2kngA15 ARG 70 HB3 0.01 -0.02 0.15 -0.04 1.80 1.90 2kngA15 ARG 70 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2kngA15 ARG 70 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.53 2kngA15 ARG 70 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2kngA15 ARG 70 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2kngA15 GLY 71 H 0.01 -0.05 -0.48 -0.55 8.43 7.36 2kngA15 GLY 71 HA2 0.01 0.09 0.51 -0.51 4.01 4.11 2kngA15 GLY 71 HA3 0.01 0.00 0.22 -0.51 4.01 3.73 2kngA15 ARG 72 H 0.01 0.23 0.17 -0.55 8.46 8.32 2kngA15 ARG 72 HA 0.01 0.10 0.79 -0.75 4.34 4.49 2kngA15 ARG 72 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 2kngA15 ARG 72 HB3 0.01 -0.13 0.03 -0.04 1.80 1.67 2kngA15 ARG 72 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 2kngA15 ARG 72 HG3 0.01 0.19 -0.41 -0.04 1.67 1.41 2kngA15 ARG 72 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 2kngA15 ARG 72 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 2kngA15 GLY 73 H 0.01 0.15 0.14 -0.55 8.43 8.18 2kngA15 GLY 73 HA2 0.01 0.16 0.46 -0.51 4.01 4.13 2kngA15 GLY 73 HA3 0.01 -0.01 0.28 -0.51 4.01 3.78 2kngA15 ALA 74 H 0.01 0.03 -0.07 -0.55 8.40 7.83 2kngA15 ALA 74 HA 0.01 0.04 0.28 -0.75 4.34 3.91 2kngA15 ALA 74 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 2kngA15 ILE 75 H 0.01 -0.00 -0.12 -0.55 8.25 7.59 2kngA15 ILE 75 HA 0.00 0.10 0.32 -0.75 4.18 3.86 2kngA15 ILE 75 HB 0.01 0.04 -0.03 -0.04 1.89 1.87 2kngA15 ILE 75 HG12 0.01 -0.16 -0.09 -0.04 1.49 1.21 2kngA15 ILE 75 HG13 0.01 0.06 -0.06 -0.04 1.21 1.18 2kngA15 ILE 75 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2kngA15 ILE 75 HD13 0.01 0.06 -0.11 -0.04 0.88 0.80 2kngA15 ASP 76 H 0.00 -0.02 0.16 -0.55 8.40 7.99 2kngA15 ASP 76 HA 0.00 0.21 0.70 -0.75 4.63 4.78 2kngA15 ASP 76 HB2 0.00 0.15 -0.13 -0.04 2.71 2.69 2kngA15 ASP 76 HB3 0.00 -0.06 0.13 -0.04 2.70 2.73 2kngA15 ARG 77 H 0.00 0.18 0.21 -0.55 8.46 8.30 2kngA15 ARG 77 HA -0.00 0.16 0.45 -0.75 4.34 4.19 2kngA15 ARG 77 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.01 2kngA15 ARG 77 HB3 -0.00 0.06 0.07 -0.04 1.80 1.89 2kngA15 ARG 77 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 2kngA15 ARG 77 HG3 0.00 -0.03 0.09 -0.04 1.67 1.69 2kngA15 ARG 77 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 2kngA15 ARG 77 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 2kngA15 GLU 78 H -0.00 0.05 -0.05 -0.55 8.60 8.05 2kngA15 GLU 78 HA -0.01 0.13 0.48 -0.75 4.29 4.13 2kngA15 GLU 78 HB2 -0.00 0.00 0.04 -0.04 2.09 2.10 2kngA15 GLU 78 HB3 -0.00 0.03 0.11 -0.04 1.99 2.09 2kngA15 GLU 78 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 2kngA15 GLU 78 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 2kngA15 GLN 79 H -0.02 0.28 -0.57 -0.55 8.47 7.62 2kngA15 GLN 79 HA -0.05 0.06 0.35 -0.75 4.36 3.96 2kngA15 GLN 79 HB2 -0.02 0.09 0.05 -0.04 2.15 2.22 2kngA15 GLN 79 HB3 -0.05 0.03 -0.01 -0.04 2.02 1.94 2kngA15 GLN 79 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.27 2kngA15 GLN 79 HG3 -0.01 -0.12 -0.20 -0.04 2.39 2.02 2kngA15 GLN 79 HE21 0.00 0.44 0.16 -0.04 6.97 7.54 2kngA15 GLN 79 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 2kngA15 SER 80 H -0.04 0.23 -0.19 -0.55 8.46 7.92 2kngA15 SER 80 HA -0.08 0.07 0.42 -0.75 4.49 4.15 2kngA15 SER 80 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 2kngA15 SER 80 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2kngA15 ALA 81 H -0.03 0.10 -0.19 -0.55 8.40 7.74 2kngA15 ALA 81 HA -0.01 0.08 0.38 -0.75 4.34 4.03 2kngA15 ALA 81 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2kngA15 ALA 82 H -0.04 0.52 -0.19 -0.55 8.40 8.15 2kngA15 ALA 82 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2kngA15 ALA 82 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 2kngA15 ILE 83 H -0.18 0.46 -0.16 -0.55 8.25 7.83 2kngA15 ILE 83 HA -0.27 0.03 0.50 -0.75 4.18 3.68 2kngA15 ILE 83 HB -0.19 0.09 0.18 -0.04 1.89 1.92 2kngA15 ILE 83 HG12 -1.84 -0.02 0.02 -0.04 1.49 -0.39 2kngA15 ILE 83 HG13 -0.72 0.13 0.05 -0.04 1.21 0.63 2kngA15 ILE 83 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2kngA15 ILE 83 HD13 -0.37 -0.03 -0.03 -0.04 0.88 0.41 2kngA15 ARG 84 H -0.01 0.58 -0.07 -0.55 8.46 8.41 2kngA15 ARG 84 HA 0.07 0.01 0.43 -0.75 4.34 4.09 2kngA15 ARG 84 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 2kngA15 ARG 84 HB3 0.01 0.03 0.13 -0.04 1.80 1.94 2kngA15 ARG 84 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.53 2kngA15 ARG 84 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.55 2kngA15 ARG 84 HD2 0.01 0.04 -0.05 -0.04 3.22 3.17 2kngA15 ARG 84 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2kngA15 GLU 85 H 0.04 0.67 -0.06 -0.55 8.60 8.70 2kngA15 GLU 85 HA 0.02 0.02 0.42 -0.75 4.29 4.00 2kngA15 GLU 85 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 2kngA15 GLU 85 HB3 0.07 0.05 0.15 -0.04 1.99 2.22 2kngA15 GLU 85 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 2kngA15 GLU 85 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2kngA15 TRP 86 H 0.25 0.64 -0.09 -0.55 7.97 8.21 2kngA15 TRP 86 HA 0.02 -0.00 0.37 -0.75 4.62 4.25 2kngA15 TRP 86 HB2 0.09 0.00 0.13 -0.04 3.23 3.40 2kngA15 TRP 86 HB3 0.03 0.08 0.21 -0.04 3.23 3.51 2kngA15 TRP 86 HD1 0.10 -0.01 0.00 -0.04 7.22 7.27 2kngA15 TRP 86 HE1 0.07 0.01 -0.03 -0.04 10.20 10.22 2kngA15 TRP 86 HE3 0.14 0.12 -0.05 -0.04 7.59 7.76 2kngA15 TRP 86 HZ2 0.16 0.01 -0.05 -0.04 7.44 7.53 2kngA15 TRP 86 HZ3 0.20 0.02 -0.05 -0.04 7.13 7.27 2kngA15 TRP 86 HH2 0.15 -0.03 -0.31 -0.04 7.19 6.96 2kngA15 ALA 87 H 0.29 0.60 -0.20 -0.55 8.40 8.55 2kngA15 ALA 87 HA -0.42 -0.02 0.33 -0.75 4.34 3.48 2kngA15 ALA 87 HB3 0.17 0.03 0.00 -0.04 1.41 1.57 2kngA15 ARG 88 H -0.03 0.57 -0.12 -0.55 8.46 8.33 2kngA15 ARG 88 HA -0.09 0.04 0.44 -0.75 4.34 3.98 2kngA15 ARG 88 HB2 -0.03 0.08 0.19 -0.04 1.90 2.11 2kngA15 ARG 88 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 2kngA15 ARG 88 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 2kngA15 ARG 88 HG3 -0.01 0.11 0.03 -0.04 1.67 1.76 2kngA15 ARG 88 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2kngA15 ARG 88 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 2kngA15 ARG 89 H -0.13 0.68 -0.05 -0.55 8.46 8.41 2kngA15 ARG 89 HA -0.12 0.00 0.42 -0.75 4.34 3.89 2kngA15 ARG 89 HB2 -0.13 0.09 0.13 -0.04 1.90 1.95 2kngA15 ARG 89 HB3 -0.10 -0.05 0.04 -0.04 1.80 1.65 2kngA15 ARG 89 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 2kngA15 ARG 89 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 2kngA15 ARG 89 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 2kngA15 ARG 89 HD3 0.04 -0.01 -0.19 -0.04 3.22 3.02 2kngA15 ASN 90 H -0.51 0.43 -0.27 -0.55 8.53 7.63 2kngA15 ASN 90 HA -0.40 0.10 0.72 -0.75 4.76 4.43 2kngA15 ASN 90 HB2 -1.44 0.07 0.09 -0.04 2.88 1.55 2kngA15 ASN 90 HB3 -1.12 -0.07 0.13 -0.04 2.79 1.68 2kngA15 ASN 90 HD21 -1.18 0.53 0.08 -0.04 7.03 6.42 2kngA15 ASN 90 HD22 -0.46 -0.09 -0.04 -0.04 7.74 7.11 2kngA15 GLY 91 H -0.29 0.33 -0.36 -0.55 8.43 7.57 2kngA15 GLY 91 HA2 -0.13 0.04 0.32 -0.51 4.01 3.74 2kngA15 GLY 91 HA3 -0.14 -0.02 0.37 -0.51 4.01 3.71 2kngA15 HIS 92 H -0.30 0.52 -0.12 -0.55 8.41 7.98 2kngA15 HIS 92 HA -0.07 0.05 0.57 -0.75 4.63 4.42 2kngA15 HIS 92 HB2 -0.16 -0.03 -0.01 -0.04 3.26 3.02 2kngA15 HIS 92 HB3 -0.04 -0.07 0.02 -0.04 3.20 3.06 2kngA15 HIS 92 HD2 -0.90 -0.05 -0.07 -0.04 6.97 5.90 2kngA15 HIS 92 HE1 -0.10 -0.01 -0.01 -0.04 7.75 7.58 2kngA15 ASN 93 H 0.06 0.08 0.12 -0.55 8.53 8.24 2kngA15 ASN 93 HA 0.03 0.08 0.44 -0.75 4.76 4.56 2kngA15 ASN 93 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 2kngA15 ASN 93 HB3 0.03 -0.06 0.14 -0.04 2.79 2.86 2kngA15 ASN 93 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2kngA15 ASN 93 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2kngA15 VAL 94 H 0.02 0.28 0.18 -0.55 8.24 8.18 2kngA15 VAL 94 HA 0.04 -0.03 0.57 -0.75 4.13 3.95 2kngA15 VAL 94 HB 0.07 0.05 -0.22 -0.04 2.12 1.99 2kngA15 VAL 94 HG13 0.02 0.06 -0.14 -0.04 0.97 0.87 2kngA15 VAL 94 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2kngA15 SER 95 H 0.03 0.09 0.14 -0.55 8.46 8.16 2kngA15 SER 95 HA 0.01 -0.01 0.58 -0.75 4.49 4.32 2kngA15 SER 95 HB2 0.02 0.14 0.17 -0.04 3.95 4.24 2kngA15 SER 95 HB3 0.01 0.09 0.09 -0.04 3.93 4.08 2kngA15 THR 96 H 0.01 0.10 0.21 -0.55 8.28 8.06 2kngA15 THR 96 HA 0.01 0.11 0.34 -0.75 4.39 4.09 2kngA15 THR 96 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 2kngA15 THR 96 HG23 0.00 0.02 0.05 -0.04 1.22 1.26 2kngA15 ARG 97 H 0.01 0.04 -0.11 -0.55 8.46 7.84 2kngA15 ARG 97 HA 0.00 0.15 0.71 -0.75 4.34 4.45 2kngA15 ARG 97 HB2 0.00 -0.03 0.00 -0.04 1.90 1.83 2kngA15 ARG 97 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 2kngA15 ARG 97 HG2 0.00 0.08 -0.04 -0.04 1.67 1.67 2kngA15 ARG 97 HG3 0.00 -0.07 -0.29 -0.04 1.67 1.27 2kngA15 ARG 97 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2kngA15 ARG 97 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2kngA15 GLY 98 H 0.00 0.07 0.09 -0.55 8.43 8.05 2kngA15 GLY 98 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 2kngA15 GLY 98 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 2kngA15 ARG 99 H 0.01 0.04 0.15 -0.55 8.46 8.10 2kngA15 ARG 99 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2kngA15 ARG 99 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2kngA15 ARG 99 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 2kngA15 ARG 99 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 2kngA15 ARG 99 HG3 0.00 0.01 0.05 -0.04 1.67 1.70 2kngA15 ARG 99 HD2 0.00 -0.01 0.07 -0.04 3.22 3.24 2kngA15 ARG 99 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 2kngA15 ILE 100 H 0.01 0.07 0.15 -0.55 8.25 7.92 2kngA15 ILE 100 HA 0.02 0.22 0.69 -0.75 4.18 4.35 2kngA15 ILE 100 HB 0.01 -0.08 0.06 -0.04 1.89 1.84 2kngA15 ILE 100 HG12 0.02 0.15 -0.09 -0.04 1.49 1.53 2kngA15 ILE 100 HG13 0.00 -0.04 -0.08 -0.04 1.21 1.05 2kngA15 ILE 100 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 2kngA15 ILE 100 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.75 2kngA15 PRO 101 HA 0.03 0.09 0.54 -0.51 4.44 4.59 2kngA15 PRO 101 HB2 0.04 -0.12 0.04 -0.04 2.28 2.20 2kngA15 PRO 101 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 2kngA15 PRO 101 HG2 0.06 -0.05 0.20 -0.04 2.03 2.19 2kngA15 PRO 101 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 2kngA15 PRO 101 HD2 0.04 0.14 0.30 -0.04 3.68 4.11 2kngA15 PRO 101 HD3 0.03 0.19 0.24 -0.04 3.65 4.07 2kngA15 ALA 102 H 0.03 0.23 0.21 -0.55 8.40 8.33 2kngA15 ALA 102 HA 0.05 0.08 0.33 -0.75 4.34 4.04 2kngA15 ALA 102 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2kngA15 ASP 103 H 0.04 0.09 -0.24 -0.55 8.40 7.75 2kngA15 ASP 103 HA 0.05 0.09 0.41 -0.75 4.63 4.42 2kngA15 ASP 103 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 2kngA15 ASP 103 HB3 0.04 0.01 0.06 -0.04 2.70 2.76 2kngA15 VAL 104 H 0.08 0.26 -0.18 -0.55 8.24 7.84 2kngA15 VAL 104 HA 0.18 0.10 0.58 -0.75 4.13 4.23 2kngA15 VAL 104 HB 0.11 0.06 0.12 -0.04 2.12 2.38 2kngA15 VAL 104 HG13 0.12 0.04 -0.03 -0.04 0.97 1.06 2kngA15 VAL 104 HG23 0.29 0.02 -0.02 -0.04 0.95 1.20 2kngA15 ILE 105 H 0.08 0.29 -0.16 -0.55 8.25 7.92 2kngA15 ILE 105 HA 0.01 0.06 0.52 -0.75 4.18 4.01 2kngA15 ILE 105 HB 0.07 0.05 0.14 -0.04 1.89 2.12 2kngA15 ILE 105 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.39 2kngA15 ILE 105 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2kngA15 ILE 105 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.95 2kngA15 ILE 105 HD13 0.03 -0.00 -0.23 -0.04 0.88 0.64 2kngA15 ASP 106 H 0.10 0.65 -0.05 -0.55 8.40 8.55 2kngA15 ASP 106 HA 0.17 0.01 0.47 -0.75 4.63 4.52 2kngA15 ASP 106 HB2 0.07 0.02 0.12 -0.04 2.71 2.88 2kngA15 ASP 106 HB3 0.07 0.11 0.18 -0.04 2.70 3.01 2kngA15 ALA 107 H 0.11 0.54 -0.11 -0.55 8.40 8.39 2kngA15 ALA 107 HA 0.12 0.00 0.41 -0.75 4.34 4.12 2kngA15 ALA 107 HB3 0.22 0.05 0.13 -0.04 1.41 1.76 2kngA15 TYR 108 H 0.06 0.53 -0.23 -0.55 8.29 8.10 2kngA15 TYR 108 HA -1.64 0.04 0.47 -0.75 4.56 2.68 2kngA15 TYR 108 HB2 -0.79 0.04 0.14 -0.04 3.06 2.41 2kngA15 TYR 108 HB3 -0.46 0.11 0.25 -0.04 2.98 2.84 2kngA15 TYR 108 HD2 -1.46 0.04 -0.02 -0.04 7.15 5.66 2kngA15 TYR 108 HE2 -0.40 -0.00 -0.06 -0.04 6.85 6.35 2kngA15 HIS 109 H -0.09 0.60 -0.05 -0.55 8.41 8.33 2kngA15 HIS 109 HA -0.28 -0.02 0.43 -0.75 4.63 4.01 2kngA15 HIS 109 HB2 -0.02 0.09 0.19 -0.04 3.26 3.48 2kngA15 HIS 109 HB3 -0.05 -0.05 0.06 -0.04 3.20 3.12 2kngA15 HIS 109 HD2 0.04 0.01 -0.16 -0.04 6.97 6.82 2kngA15 HIS 109 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2kngA15 ALA 110 H 0.04 0.70 -0.09 -0.55 8.40 8.49 2kngA15 ALA 110 HA 0.08 -0.08 0.47 -0.75 4.34 4.06 2kngA15 ALA 110 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 2kngA15 ALA 111 H -0.06 0.55 -0.14 -0.55 8.40 8.20 2kngA15 ALA 111 HA 0.12 0.02 0.50 -0.75 4.34 4.22 2kngA15 ALA 111 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 2kngA15 THR 112 H -0.37 0.53 0.01 -0.55 8.28 7.89 2kngA15 THR 112 HA -0.16 0.09 0.49 -0.75 4.39 4.06 2kngA15 THR 112 HB -0.22 -0.03 0.03 -0.04 4.32 4.05 2kngA15 THR 112 HG23 -0.83 0.02 -0.00 -0.04 1.22 0.37 2kngA15 LEU 113 H -0.06 0.57 0.05 -0.55 8.37 8.39 2kngA15 LEU 113 HA 0.06 0.11 0.60 -0.75 4.35 4.38 2kngA15 LEU 113 HB2 0.05 0.03 0.08 -0.04 1.64 1.75 2kngA15 LEU 113 HB3 0.07 -0.05 0.07 -0.04 1.64 1.69 2kngA15 LEU 113 HG 0.02 0.05 0.10 -0.04 1.64 1.77 2kngA15 LEU 113 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2kngA15 LEU 113 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2kngA15 GLU 114 H 0.01 0.27 -0.30 -0.55 8.60 8.03 2kngA15 GLU 114 HA -0.13 0.19 0.38 -0.75 4.29 3.97 2kngA15 GLU 114 HB2 -0.31 -0.10 0.13 -0.04 2.09 1.78 2kngA15 GLU 114 HB3 -0.09 0.24 -0.04 -0.04 1.99 2.06 2kngA15 GLU 114 HG2 -0.08 0.09 -0.53 -0.04 2.34 1.78 2kngA15 GLU 114 HG3 -0.67 -0.11 0.00 -0.04 2.34 1.52 2kngA15 HIS 115 H 0.15 0.15 -0.18 -0.55 8.41 7.98 2kngA15 HIS 115 HA 0.10 0.09 0.29 -0.75 4.63 4.36 2kngA15 HIS 115 HB2 0.04 0.04 0.04 -0.04 3.26 3.35 2kngA15 HIS 115 HB3 0.06 -0.02 0.08 -0.04 3.20 3.28 2kngA15 HIS 115 HD2 0.03 0.04 0.00 -0.04 6.97 7.00 2kngA15 HIS 115 HE1 -0.31 0.00 -0.04 -0.04 7.75 7.36 2kngA15 HIS 116 H 0.14 0.07 -0.21 -0.55 8.41 7.87 2kngA15 HIS 116 HA 0.05 0.06 0.35 -0.75 4.63 4.33 2kngA15 HIS 116 HB2 0.06 0.04 0.05 -0.04 3.26 3.37 2kngA15 HIS 116 HB3 0.08 -0.05 0.06 -0.04 3.20 3.25 2kngA15 HIS 116 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.95 2kngA15 HIS 116 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 2kngA15 HIS 117 H -0.38 0.29 -0.26 -0.55 8.41 7.52 2kngA15 HIS 117 HA -0.06 0.12 0.75 -0.75 4.63 4.70 2kngA15 HIS 117 HB2 -0.25 -0.08 0.05 -0.04 3.26 2.95 2kngA15 HIS 117 HB3 -0.43 0.10 0.15 -0.04 3.20 2.98 2kngA15 HIS 117 HD2 -0.03 0.02 0.09 -0.04 6.97 7.01 2kngA15 HIS 117 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.58 2kngA15 HIS 118 H -0.16 0.45 0.12 -0.55 8.41 8.27 2kngA15 HIS 118 HA -0.21 0.03 0.46 -0.75 4.63 4.15 2kngA15 HIS 118 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.22 2kngA15 HIS 118 HB3 -0.05 -0.08 0.02 -0.04 3.20 3.04 2kngA15 HIS 118 HD2 -0.15 -0.01 0.00 -0.04 6.97 6.77 2kngA15 HIS 118 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 2kngA15 HIS 119 H -0.05 0.53 -0.04 -0.55 8.41 8.31 2kngA15 HIS 119 HA -0.08 -0.01 0.58 -0.75 4.63 4.37 2kngA15 HIS 119 HB2 -0.71 -0.06 0.07 -0.04 3.26 2.52 2kngA15 HIS 119 HB3 -0.34 0.11 0.02 -0.04 3.20 2.94 2kngA15 HIS 119 HD2 -0.06 0.07 -0.16 -0.04 6.97 6.78 2kngA15 HIS 119 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2kngA15 HIS 120 H -0.77 0.02 0.05 -0.55 8.41 7.17 2kngA15 HIS 120 HA -0.16 0.20 0.42 -0.75 4.63 4.34 2kngA15 HIS 120 HB2 -0.13 0.16 -0.19 -0.04 3.26 3.07 2kngA15 HIS 120 HB3 -0.18 -0.03 0.02 -0.04 3.20 2.97 2kngA15 HIS 120 HD2 -0.08 -0.03 0.02 -0.04 6.97 6.84 2kngA15 HIS 120 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68