============================================================================= 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 -4.730 -26.974 1.259 -99.200 -91.000 TRP6 21 1.020 -6.095 -27.901 -0.485 -99.200 -91.000 HIS 27 0.900 -7.426 -33.085 -0.477 -99.200 -91.000 TYR 43 0.840 -3.639 -22.973 -2.253 -99.200 -91.000 HIS 44 0.900 -7.269 -20.725 -7.068 -99.200 -91.000 HIS 50 0.900 -10.679 -18.739 4.942 -99.200 -91.000 HIS 51 0.900 -13.168 -21.183 9.860 -99.200 -91.000 HIS 52 0.900 -16.435 -17.046 3.644 -99.200 -91.000 HIS 53 0.900 -21.860 -25.724 5.305 -99.200 -91.000 HIS 54 0.900 -21.188 -18.549 9.798 -99.200 -91.000 HIS 55 0.900 -29.361 -17.728 8.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA16 SER 66 HA 0.00 -0.06 0.21 -0.75 4.49 3.88 2kngA16 SER 66 HB2 0.00 0.03 -0.02 -0.04 3.95 3.93 2kngA16 SER 66 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2kngA16 GLY 67 H 0.00 0.13 0.10 -0.55 8.43 8.12 2kngA16 GLY 67 HA2 0.00 0.04 0.33 -0.51 4.01 3.86 2kngA16 GLY 67 HA3 0.00 0.12 0.24 -0.51 4.01 3.86 2kngA16 SER 68 H 0.00 0.07 -0.28 -0.55 8.46 7.71 2kngA16 SER 68 HA 0.00 0.03 0.23 -0.75 4.49 3.99 2kngA16 SER 68 HB2 0.00 0.12 0.08 -0.04 3.95 4.11 2kngA16 SER 68 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2kngA16 GLY 69 H 0.00 0.46 -0.29 -0.55 8.43 8.06 2kngA16 GLY 69 HA2 0.00 0.07 0.27 -0.51 4.01 3.83 2kngA16 GLY 69 HA3 0.00 0.00 0.39 -0.51 4.01 3.89 2kngA16 ARG 70 H 0.00 0.29 -0.34 -0.55 8.46 7.86 2kngA16 ARG 70 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2kngA16 ARG 70 HB2 0.00 0.05 0.08 -0.04 1.90 1.99 2kngA16 ARG 70 HB3 0.00 -0.01 0.02 -0.04 1.80 1.78 2kngA16 ARG 70 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 2kngA16 ARG 70 HG3 0.00 0.09 -0.04 -0.04 1.67 1.67 2kngA16 ARG 70 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 2kngA16 ARG 70 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2kngA16 GLY 71 H 0.00 0.07 0.17 -0.55 8.43 8.13 2kngA16 GLY 71 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 2kngA16 GLY 71 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 2kngA16 ARG 72 H 0.00 0.21 0.20 -0.55 8.46 8.32 2kngA16 ARG 72 HA 0.00 0.08 0.72 -0.75 4.34 4.39 2kngA16 ARG 72 HB2 0.00 0.00 0.03 -0.04 1.90 1.89 2kngA16 ARG 72 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 2kngA16 ARG 72 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 2kngA16 ARG 72 HG3 0.00 0.13 -0.40 -0.04 1.67 1.35 2kngA16 ARG 72 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.13 2kngA16 ARG 72 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2kngA16 GLY 73 H 0.00 0.11 0.13 -0.55 8.43 8.12 2kngA16 GLY 73 HA2 0.00 0.07 0.52 -0.51 4.01 4.09 2kngA16 GLY 73 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2kngA16 ALA 74 H 0.00 0.23 0.22 -0.55 8.40 8.30 2kngA16 ALA 74 HA 0.00 0.08 0.61 -0.75 4.34 4.28 2kngA16 ALA 74 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37 2kngA16 ILE 75 H 0.00 0.19 0.17 -0.55 8.25 8.06 2kngA16 ILE 75 HA 0.00 0.15 0.79 -0.75 4.18 4.37 2kngA16 ILE 75 HB -0.00 0.04 0.16 -0.04 1.89 2.05 2kngA16 ILE 75 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2kngA16 ILE 75 HG13 0.00 0.05 0.01 -0.04 1.21 1.24 2kngA16 ILE 75 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.80 2kngA16 ILE 75 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 2kngA16 ASP 76 H 0.00 0.19 0.14 -0.55 8.40 8.19 2kngA16 ASP 76 HA 0.00 0.22 0.40 -0.75 4.63 4.50 2kngA16 ASP 76 HB2 0.00 0.08 0.10 -0.04 2.71 2.84 2kngA16 ASP 76 HB3 0.00 -0.04 0.18 -0.04 2.70 2.80 2kngA16 ARG 77 H -0.00 0.44 -0.53 -0.55 8.46 7.81 2kngA16 ARG 77 HA -0.01 -0.04 0.21 -0.75 4.34 3.75 2kngA16 ARG 77 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.96 2kngA16 ARG 77 HB3 -0.00 0.08 0.04 -0.04 1.80 1.87 2kngA16 ARG 77 HG2 0.00 0.04 -0.35 -0.04 1.67 1.33 2kngA16 ARG 77 HG3 0.00 0.03 -0.00 -0.04 1.67 1.65 2kngA16 ARG 77 HD2 0.00 0.03 -0.03 -0.04 3.22 3.19 2kngA16 ARG 77 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.17 2kngA16 GLU 78 H 0.00 0.04 -0.63 -0.55 8.60 7.47 2kngA16 GLU 78 HA 0.01 0.17 0.29 -0.75 4.29 4.01 2kngA16 GLU 78 HB2 0.01 -0.12 0.09 -0.04 2.09 2.03 2kngA16 GLU 78 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2kngA16 GLU 78 HG2 0.01 0.16 0.00 -0.04 2.34 2.47 2kngA16 GLU 78 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2kngA16 GLN 79 H -0.01 0.07 -0.04 -0.55 8.47 7.94 2kngA16 GLN 79 HA -0.03 0.16 0.41 -0.75 4.36 4.15 2kngA16 GLN 79 HB2 -0.03 0.08 0.03 -0.04 2.15 2.19 2kngA16 GLN 79 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2kngA16 GLN 79 HG2 -0.01 -0.12 0.04 -0.04 2.40 2.27 2kngA16 GLN 79 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.27 2kngA16 GLN 79 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 2kngA16 GLN 79 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 2kngA16 SER 80 H -0.03 0.01 -0.29 -0.55 8.46 7.60 2kngA16 SER 80 HA -0.09 0.06 0.38 -0.75 4.49 4.08 2kngA16 SER 80 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 2kngA16 SER 80 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 2kngA16 ALA 81 H -0.02 0.50 -0.13 -0.55 8.40 8.20 2kngA16 ALA 81 HA -0.00 0.04 0.42 -0.75 4.34 4.04 2kngA16 ALA 81 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2kngA16 ALA 82 H -0.02 0.42 -0.21 -0.55 8.40 8.04 2kngA16 ALA 82 HA 0.07 0.03 0.44 -0.75 4.34 4.13 2kngA16 ALA 82 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 2kngA16 ILE 83 H -0.24 0.58 -0.06 -0.55 8.25 7.98 2kngA16 ILE 83 HA -0.48 0.03 0.42 -0.75 4.18 3.40 2kngA16 ILE 83 HB -0.22 0.05 0.15 -0.04 1.89 1.83 2kngA16 ILE 83 HG12 -1.45 -0.02 0.02 -0.04 1.49 0.00 2kngA16 ILE 83 HG13 -0.93 0.08 0.07 -0.04 1.21 0.38 2kngA16 ILE 83 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.61 2kngA16 ILE 83 HD13 -0.26 -0.05 -0.10 -0.04 0.88 0.43 2kngA16 ARG 84 H -0.03 0.64 -0.08 -0.55 8.46 8.44 2kngA16 ARG 84 HA 0.05 -0.02 0.38 -0.75 4.34 3.99 2kngA16 ARG 84 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 2kngA16 ARG 84 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 2kngA16 ARG 84 HG2 0.01 -0.07 -0.14 -0.04 1.67 1.43 2kngA16 ARG 84 HG3 0.01 0.09 -0.03 -0.04 1.67 1.69 2kngA16 ARG 84 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2kngA16 ARG 84 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.11 2kngA16 GLU 85 H 0.05 0.68 -0.06 -0.55 8.60 8.73 2kngA16 GLU 85 HA 0.02 0.00 0.38 -0.75 4.29 3.95 2kngA16 GLU 85 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 2kngA16 GLU 85 HB3 0.09 0.04 0.13 -0.04 1.99 2.21 2kngA16 GLU 85 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 2kngA16 GLU 85 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 2kngA16 TRP 86 H 0.31 0.60 -0.10 -0.55 7.97 8.24 2kngA16 TRP 86 HA 0.05 0.01 0.43 -0.75 4.62 4.35 2kngA16 TRP 86 HB2 0.23 0.00 0.11 -0.04 3.23 3.53 2kngA16 TRP 86 HB3 0.23 0.09 0.18 -0.04 3.23 3.69 2kngA16 TRP 86 HD1 0.05 -0.00 -0.00 -0.04 7.22 7.22 2kngA16 TRP 86 HE1 0.01 0.00 -0.04 -0.04 10.20 10.13 2kngA16 TRP 86 HE3 0.21 0.11 -0.03 -0.04 7.59 7.84 2kngA16 TRP 86 HZ2 0.11 -0.00 -0.06 -0.04 7.44 7.44 2kngA16 TRP 86 HZ3 0.18 -0.01 -0.05 -0.04 7.13 7.20 2kngA16 TRP 86 HH2 0.13 -0.05 -0.17 -0.04 7.19 7.06 2kngA16 ALA 87 H 0.29 0.59 -0.16 -0.55 8.40 8.57 2kngA16 ALA 87 HA -0.59 -0.03 0.31 -0.75 4.34 3.28 2kngA16 ALA 87 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 2kngA16 ARG 88 H -0.05 0.69 -0.07 -0.55 8.46 8.48 2kngA16 ARG 88 HA -0.09 0.05 0.35 -0.75 4.34 3.90 2kngA16 ARG 88 HB2 -0.03 0.07 0.07 -0.04 1.90 1.98 2kngA16 ARG 88 HB3 -0.04 0.03 0.14 -0.04 1.80 1.89 2kngA16 ARG 88 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 2kngA16 ARG 88 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.61 2kngA16 ARG 88 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2kngA16 ARG 88 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 2kngA16 ARG 89 H -0.14 0.63 -0.07 -0.55 8.46 8.32 2kngA16 ARG 89 HA -0.12 0.03 0.49 -0.75 4.34 3.99 2kngA16 ARG 89 HB2 -0.12 0.10 0.13 -0.04 1.90 1.98 2kngA16 ARG 89 HB3 -0.09 -0.06 0.09 -0.04 1.80 1.70 2kngA16 ARG 89 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.56 2kngA16 ARG 89 HG3 -0.04 0.08 0.07 -0.04 1.67 1.74 2kngA16 ARG 89 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2kngA16 ARG 89 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2kngA16 ASN 90 H -0.51 0.41 -0.26 -0.55 8.53 7.62 2kngA16 ASN 90 HA -0.39 0.09 0.72 -0.75 4.76 4.43 2kngA16 ASN 90 HB2 -1.38 0.09 0.11 -0.04 2.88 1.66 2kngA16 ASN 90 HB3 -1.08 -0.09 0.14 -0.04 2.79 1.72 2kngA16 ASN 90 HD21 -1.12 0.56 0.09 -0.04 7.03 6.51 2kngA16 ASN 90 HD22 -0.42 -0.09 -0.03 -0.04 7.74 7.15 2kngA16 GLY 91 H -0.30 0.31 -0.43 -0.55 8.43 7.47 2kngA16 GLY 91 HA2 -0.13 0.05 0.30 -0.51 4.01 3.72 2kngA16 GLY 91 HA3 -0.14 -0.01 0.36 -0.51 4.01 3.70 2kngA16 HIS 92 H -0.34 0.54 -0.15 -0.55 8.41 7.91 2kngA16 HIS 92 HA -0.08 0.04 0.59 -0.75 4.63 4.42 2kngA16 HIS 92 HB2 -0.17 -0.03 -0.02 -0.04 3.26 3.00 2kngA16 HIS 92 HB3 -0.06 -0.08 0.01 -0.04 3.20 3.02 2kngA16 HIS 92 HD2 -0.71 -0.06 -0.05 -0.04 6.97 6.11 2kngA16 HIS 92 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 2kngA16 ASN 93 H 0.05 0.08 0.11 -0.55 8.53 8.22 2kngA16 ASN 93 HA 0.01 0.09 0.38 -0.75 4.76 4.49 2kngA16 ASN 93 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 2kngA16 ASN 93 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 2kngA16 ASN 93 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 2kngA16 ASN 93 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 2kngA16 VAL 94 H 0.01 0.30 0.20 -0.55 8.24 8.20 2kngA16 VAL 94 HA 0.02 0.00 0.51 -0.75 4.13 3.91 2kngA16 VAL 94 HB 0.05 0.05 -0.21 -0.04 2.12 1.96 2kngA16 VAL 94 HG13 0.01 0.07 -0.10 -0.04 0.97 0.90 2kngA16 VAL 94 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2kngA16 SER 95 H 0.01 0.15 0.06 -0.55 8.46 8.13 2kngA16 SER 95 HA 0.00 0.09 0.58 -0.75 4.49 4.41 2kngA16 SER 95 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 2kngA16 SER 95 HB3 0.00 0.19 -0.08 -0.04 3.93 4.00 2kngA16 THR 96 H -0.00 0.09 0.19 -0.55 8.28 8.01 2kngA16 THR 96 HA -0.00 0.19 0.63 -0.75 4.39 4.45 2kngA16 THR 96 HB -0.00 0.04 0.09 -0.04 4.32 4.40 2kngA16 THR 96 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2kngA16 ARG 97 H -0.00 -0.20 -0.04 -0.55 8.46 7.67 2kngA16 ARG 97 HA -0.00 0.20 0.73 -0.75 4.34 4.52 2kngA16 ARG 97 HB2 -0.00 0.03 0.03 -0.04 1.90 1.92 2kngA16 ARG 97 HB3 -0.00 0.07 -0.19 -0.04 1.80 1.63 2kngA16 ARG 97 HG2 -0.00 -0.12 0.01 -0.04 1.67 1.52 2kngA16 ARG 97 HG3 -0.00 0.02 -0.12 -0.04 1.67 1.53 2kngA16 ARG 97 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 2kngA16 ARG 97 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 2kngA16 GLY 98 H -0.00 -0.19 0.06 -0.55 8.43 7.76 2kngA16 GLY 98 HA2 -0.00 0.13 0.55 -0.51 4.01 4.18 2kngA16 GLY 98 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 2kngA16 ARG 99 H -0.00 0.07 0.12 -0.55 8.46 8.10 2kngA16 ARG 99 HA -0.01 0.10 0.52 -0.75 4.34 4.20 2kngA16 ARG 99 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 2kngA16 ARG 99 HB3 -0.00 0.05 0.05 -0.04 1.80 1.86 2kngA16 ARG 99 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 2kngA16 ARG 99 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 2kngA16 ARG 99 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2kngA16 ARG 99 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2kngA16 ILE 100 H -0.01 0.09 0.13 -0.55 8.25 7.92 2kngA16 ILE 100 HA 0.00 0.14 0.62 -0.75 4.18 4.19 2kngA16 ILE 100 HB -0.03 -0.06 0.05 -0.04 1.89 1.81 2kngA16 ILE 100 HG12 -0.00 0.08 -0.06 -0.04 1.49 1.46 2kngA16 ILE 100 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.12 2kngA16 ILE 100 HG23 0.01 0.04 -0.10 -0.04 0.93 0.83 2kngA16 ILE 100 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 2kngA16 PRO 101 HA 0.00 0.10 0.51 -0.51 4.44 4.54 2kngA16 PRO 101 HB2 0.01 -0.15 0.07 -0.04 2.28 2.18 2kngA16 PRO 101 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2kngA16 PRO 101 HG2 0.02 0.17 0.11 -0.04 2.03 2.28 2kngA16 PRO 101 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 2kngA16 PRO 101 HD2 0.02 0.12 0.26 -0.04 3.68 4.04 2kngA16 PRO 101 HD3 0.01 0.19 0.29 -0.04 3.65 4.10 2kngA16 ALA 102 H 0.00 0.23 0.20 -0.55 8.40 8.28 2kngA16 ALA 102 HA -0.01 0.09 0.34 -0.75 4.34 4.00 2kngA16 ALA 102 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2kngA16 ASP 103 H 0.00 0.10 -0.16 -0.55 8.40 7.81 2kngA16 ASP 103 HA 0.01 0.10 0.43 -0.75 4.63 4.42 2kngA16 ASP 103 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2kngA16 ASP 103 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 2kngA16 VAL 104 H 0.02 0.22 -0.31 -0.55 8.24 7.63 2kngA16 VAL 104 HA 0.14 0.09 0.53 -0.75 4.13 4.14 2kngA16 VAL 104 HB 0.07 0.09 0.09 -0.04 2.12 2.32 2kngA16 VAL 104 HG13 0.27 0.02 -0.07 -0.04 0.97 1.15 2kngA16 VAL 104 HG23 0.05 0.03 0.03 -0.04 0.95 1.03 2kngA16 ILE 105 H -0.02 0.41 -0.08 -0.55 8.25 8.01 2kngA16 ILE 105 HA -0.20 0.05 0.50 -0.75 4.18 3.77 2kngA16 ILE 105 HB -0.08 0.05 0.15 -0.04 1.89 1.97 2kngA16 ILE 105 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.27 2kngA16 ILE 105 HG13 -0.07 -0.01 -0.10 -0.04 1.21 0.99 2kngA16 ILE 105 HG23 -0.24 -0.00 -0.08 -0.04 0.93 0.57 2kngA16 ILE 105 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 2kngA16 ASP 106 H -0.05 0.65 -0.09 -0.55 8.40 8.37 2kngA16 ASP 106 HA 0.02 0.02 0.43 -0.75 4.63 4.35 2kngA16 ASP 106 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2kngA16 ASP 106 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 2kngA16 ALA 107 H 0.02 0.52 -0.15 -0.55 8.40 8.25 2kngA16 ALA 107 HA 0.04 0.00 0.40 -0.75 4.34 4.03 2kngA16 ALA 107 HB3 0.25 0.05 0.15 -0.04 1.41 1.82 2kngA16 TYR 108 H -0.08 0.60 -0.19 -0.55 8.29 8.07 2kngA16 TYR 108 HA -1.67 0.02 0.44 -0.75 4.56 2.59 2kngA16 TYR 108 HB2 -0.46 0.04 0.12 -0.04 3.06 2.72 2kngA16 TYR 108 HB3 -0.42 0.10 0.20 -0.04 2.98 2.83 2kngA16 TYR 108 HD2 -0.46 0.03 -0.08 -0.04 7.15 6.61 2kngA16 TYR 108 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 2kngA16 HIS 109 H -0.18 0.58 -0.07 -0.55 8.41 8.20 2kngA16 HIS 109 HA -0.19 0.00 0.40 -0.75 4.63 4.08 2kngA16 HIS 109 HB2 -0.05 0.08 0.16 -0.04 3.26 3.42 2kngA16 HIS 109 HB3 -0.07 -0.04 0.03 -0.04 3.20 3.09 2kngA16 HIS 109 HD2 0.09 -0.01 -0.06 -0.04 6.97 6.94 2kngA16 HIS 109 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.60 2kngA16 ALA 110 H -0.07 0.62 -0.17 -0.55 8.40 8.24 2kngA16 ALA 110 HA -0.10 -0.01 0.52 -0.75 4.34 4.00 2kngA16 ALA 110 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2kngA16 ALA 111 H -0.26 0.66 0.03 -0.55 8.40 8.28 2kngA16 ALA 111 HA -0.11 -0.03 0.23 -0.75 4.34 3.68 2kngA16 ALA 111 HB3 -0.23 0.01 0.11 -0.04 1.41 1.26 2kngA16 THR 112 H -0.52 0.58 -0.21 -0.55 8.28 7.57 2kngA16 THR 112 HA -0.24 0.07 0.54 -0.75 4.39 4.00 2kngA16 THR 112 HB -0.31 -0.06 0.10 -0.04 4.32 4.01 2kngA16 THR 112 HG23 -1.02 -0.01 -0.01 -0.04 1.22 0.13 2kngA16 LEU 113 H -0.39 0.28 -0.23 -0.55 8.37 7.49 2kngA16 LEU 113 HA -0.38 0.13 0.86 -0.75 4.35 4.21 2kngA16 LEU 113 HB2 -0.17 0.08 0.15 -0.04 1.64 1.66 2kngA16 LEU 113 HB3 -0.12 -0.06 0.04 -0.04 1.64 1.45 2kngA16 LEU 113 HG -0.18 0.00 -0.16 -0.04 1.64 1.26 2kngA16 LEU 113 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.73 2kngA16 LEU 113 HD23 -0.10 0.02 -0.04 -0.04 0.89 0.73 2kngA16 GLU 114 H -0.33 0.54 0.26 -0.55 8.60 8.52 2kngA16 GLU 114 HA -0.28 0.14 0.50 -0.75 4.29 3.90 2kngA16 GLU 114 HB2 -0.12 0.09 0.14 -0.04 2.09 2.17 2kngA16 GLU 114 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.96 2kngA16 GLU 114 HG2 -0.06 -0.02 -0.04 -0.04 2.34 2.18 2kngA16 GLU 114 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.26 2kngA16 HIS 115 H -0.70 0.15 -0.38 -0.55 8.41 6.93 2kngA16 HIS 115 HA -0.29 -0.07 0.46 -0.75 4.63 3.98 2kngA16 HIS 115 HB2 -0.45 -0.06 -0.01 -0.04 3.26 2.71 2kngA16 HIS 115 HB3 -0.23 0.19 0.12 -0.04 3.20 3.23 2kngA16 HIS 115 HD2 -0.12 0.06 0.03 -0.04 6.97 6.90 2kngA16 HIS 115 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2kngA16 HIS 116 H -0.26 0.09 0.19 -0.55 8.41 7.89 2kngA16 HIS 116 HA 0.14 -0.06 0.35 -0.75 4.63 4.31 2kngA16 HIS 116 HB2 0.11 0.18 0.01 -0.04 3.26 3.52 2kngA16 HIS 116 HB3 0.16 -0.03 0.18 -0.04 3.20 3.46 2kngA16 HIS 116 HD2 -0.15 0.09 -0.18 -0.04 6.97 6.69 2kngA16 HIS 116 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 2kngA16 HIS 117 H 0.06 0.32 -0.27 -0.55 8.41 7.97 2kngA16 HIS 117 HA -0.14 0.16 0.71 -0.75 4.63 4.60 2kngA16 HIS 117 HB2 -0.01 0.08 0.04 -0.04 3.26 3.34 2kngA16 HIS 117 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.20 2kngA16 HIS 117 HD2 0.09 0.03 -0.34 -0.04 6.97 6.70 2kngA16 HIS 117 HE1 -0.00 -0.00 0.04 -0.04 7.75 7.74 2kngA16 HIS 118 H 0.18 0.00 -0.10 -0.55 8.41 7.94 2kngA16 HIS 118 HA 0.00 0.11 0.35 -0.75 4.63 4.34 2kngA16 HIS 118 HB2 0.03 -0.01 0.08 -0.04 3.26 3.33 2kngA16 HIS 118 HB3 0.08 -0.04 0.04 -0.04 3.20 3.23 2kngA16 HIS 118 HD2 0.07 -0.03 -0.12 -0.04 6.97 6.85 2kngA16 HIS 118 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2kngA16 HIS 119 H -0.00 0.03 -0.25 -0.55 8.41 7.64 2kngA16 HIS 119 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2kngA16 HIS 119 HB2 0.07 -0.07 0.05 -0.04 3.26 3.28 2kngA16 HIS 119 HB3 0.10 -0.01 0.04 -0.04 3.20 3.28 2kngA16 HIS 119 HD2 0.14 -0.08 -0.04 -0.04 6.97 6.95 2kngA16 HIS 119 HE1 0.06 0.00 -0.04 -0.04 7.75 7.73 2kngA16 HIS 120 H 0.24 0.07 0.05 -0.55 8.41 8.23 2kngA16 HIS 120 HA -0.00 0.17 0.35 -0.75 4.63 4.39 2kngA16 HIS 120 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 2kngA16 HIS 120 HB3 0.05 -0.01 0.08 -0.04 3.20 3.28 2kngA16 HIS 120 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 2kngA16 HIS 120 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72