============================================================================= 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 -4.533 -26.850 1.312 -99.200 -91.000 TRP6 21 1.020 -6.004 -27.742 -0.365 -99.200 -91.000 HIS 27 0.900 -7.879 -32.962 -1.184 -99.200 -91.000 TYR 43 0.840 -3.868 -22.801 -2.174 -99.200 -91.000 HIS 44 0.900 -6.866 -20.091 -5.976 -99.200 -91.000 HIS 50 0.900 -12.060 -22.706 7.360 -99.200 -91.000 HIS 51 0.900 -10.266 -17.383 5.942 -99.200 -91.000 HIS 52 0.900 -19.627 -16.181 1.758 -99.200 -91.000 HIS 53 0.900 -22.525 -15.349 8.685 -99.200 -91.000 HIS 54 0.900 -19.961 -21.053 3.451 -99.200 -91.000 HIS 55 0.900 -27.403 -20.341 2.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA2 SER 66 HA 0.00 -0.03 0.21 -0.75 4.49 3.91 2kngA2 SER 66 HB2 0.00 0.08 0.02 -0.04 3.95 4.02 2kngA2 SER 66 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2kngA2 GLY 67 H 0.00 0.05 0.09 -0.55 8.43 8.02 2kngA2 GLY 67 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2kngA2 GLY 67 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 2kngA2 SER 68 H 0.00 0.21 0.19 -0.55 8.46 8.31 2kngA2 SER 68 HA 0.00 0.11 0.65 -0.75 4.49 4.50 2kngA2 SER 68 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 2kngA2 SER 68 HB3 0.00 0.05 -0.12 -0.04 3.93 3.82 2kngA2 GLY 69 H 0.00 0.10 0.13 -0.55 8.43 8.11 2kngA2 GLY 69 HA2 0.00 0.11 0.53 -0.51 4.01 4.15 2kngA2 GLY 69 HA3 0.00 -0.00 0.34 -0.51 4.01 3.84 2kngA2 ARG 70 H 0.00 0.13 0.15 -0.55 8.46 8.19 2kngA2 ARG 70 HA 0.00 0.15 0.43 -0.75 4.34 4.17 2kngA2 ARG 70 HB2 0.00 0.01 0.12 -0.04 1.90 1.98 2kngA2 ARG 70 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 2kngA2 ARG 70 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.60 2kngA2 ARG 70 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 2kngA2 ARG 70 HD2 0.00 0.03 0.14 -0.04 3.22 3.35 2kngA2 ARG 70 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 2kngA2 GLY 71 H 0.00 0.00 -0.25 -0.55 8.43 7.63 2kngA2 GLY 71 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 2kngA2 GLY 71 HA3 0.00 0.13 0.28 -0.51 4.01 3.91 2kngA2 ARG 72 H 0.00 0.39 -0.58 -0.55 8.46 7.72 2kngA2 ARG 72 HA 0.00 0.09 0.65 -0.75 4.34 4.33 2kngA2 ARG 72 HB2 0.00 0.06 -0.00 -0.04 1.90 1.91 2kngA2 ARG 72 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 2kngA2 ARG 72 HG2 0.00 -0.02 -0.29 -0.04 1.67 1.32 2kngA2 ARG 72 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.60 2kngA2 ARG 72 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.16 2kngA2 ARG 72 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2kngA2 GLY 73 H 0.00 0.11 0.11 -0.55 8.43 8.11 2kngA2 GLY 73 HA2 0.00 0.03 0.47 -0.51 4.01 4.01 2kngA2 GLY 73 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2kngA2 ALA 74 H 0.00 0.21 0.21 -0.55 8.40 8.28 2kngA2 ALA 74 HA 0.00 0.10 0.63 -0.75 4.34 4.32 2kngA2 ALA 74 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 2kngA2 ILE 75 H 0.00 0.17 0.14 -0.55 8.25 8.01 2kngA2 ILE 75 HA 0.00 -0.03 0.58 -0.75 4.18 3.98 2kngA2 ILE 75 HB 0.00 0.10 0.11 -0.04 1.89 2.06 2kngA2 ILE 75 HG12 0.00 -0.03 0.06 -0.04 1.49 1.48 2kngA2 ILE 75 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 2kngA2 ILE 75 HG23 -0.00 -0.04 -0.16 -0.04 0.93 0.68 2kngA2 ILE 75 HD13 0.00 0.00 0.02 -0.04 0.88 0.87 2kngA2 ASP 76 H -0.00 -0.11 0.28 -0.55 8.40 8.03 2kngA2 ASP 76 HA -0.00 0.26 0.83 -0.75 4.63 4.96 2kngA2 ASP 76 HB2 0.00 0.10 0.04 -0.04 2.71 2.81 2kngA2 ASP 76 HB3 0.00 -0.08 0.16 -0.04 2.70 2.74 2kngA2 ARG 77 H -0.00 -0.21 0.26 -0.55 8.46 7.95 2kngA2 ARG 77 HA -0.01 0.19 0.62 -0.75 4.34 4.39 2kngA2 ARG 77 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2kngA2 ARG 77 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 2kngA2 ARG 77 HG2 -0.00 -0.03 -0.42 -0.04 1.67 1.18 2kngA2 ARG 77 HG3 -0.00 0.04 -0.04 -0.04 1.67 1.63 2kngA2 ARG 77 HD2 -0.00 -0.03 0.07 -0.04 3.22 3.22 2kngA2 ARG 77 HD3 -0.00 0.15 0.21 -0.04 3.22 3.53 2kngA2 GLU 78 H -0.00 -0.12 0.22 -0.55 8.60 8.15 2kngA2 GLU 78 HA -0.00 0.13 0.27 -0.75 4.29 3.94 2kngA2 GLU 78 HB2 -0.00 -0.06 0.18 -0.04 2.09 2.17 2kngA2 GLU 78 HB3 0.00 0.13 0.06 -0.04 1.99 2.14 2kngA2 GLU 78 HG2 0.00 0.13 0.07 -0.04 2.34 2.50 2kngA2 GLU 78 HG3 0.00 0.05 0.12 -0.04 2.34 2.47 2kngA2 GLN 79 H -0.01 0.08 -0.03 -0.55 8.47 7.95 2kngA2 GLN 79 HA -0.05 0.13 0.43 -0.75 4.36 4.11 2kngA2 GLN 79 HB2 -0.04 0.08 0.06 -0.04 2.15 2.20 2kngA2 GLN 79 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2kngA2 GLN 79 HG2 -0.02 -0.12 -0.01 -0.04 2.40 2.21 2kngA2 GLN 79 HG3 -0.04 0.07 -0.14 -0.04 2.39 2.24 2kngA2 GLN 79 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.87 2kngA2 GLN 79 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 2kngA2 SER 80 H -0.04 0.06 -0.21 -0.55 8.46 7.72 2kngA2 SER 80 HA -0.08 0.04 0.40 -0.75 4.49 4.10 2kngA2 SER 80 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 2kngA2 SER 80 HB3 -0.02 0.10 0.03 -0.04 3.93 4.00 2kngA2 ALA 81 H -0.02 0.64 -0.04 -0.55 8.40 8.43 2kngA2 ALA 81 HA -0.01 0.07 0.40 -0.75 4.34 4.05 2kngA2 ALA 81 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2kngA2 ALA 82 H -0.04 0.50 -0.12 -0.55 8.40 8.20 2kngA2 ALA 82 HA 0.03 0.02 0.40 -0.75 4.34 4.04 2kngA2 ALA 82 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2kngA2 ILE 83 H -0.21 0.50 -0.14 -0.55 8.25 7.85 2kngA2 ILE 83 HA -0.36 0.02 0.45 -0.75 4.18 3.54 2kngA2 ILE 83 HB -0.20 0.09 0.15 -0.04 1.89 1.89 2kngA2 ILE 83 HG12 -1.81 -0.02 0.02 -0.04 1.49 -0.37 2kngA2 ILE 83 HG13 -0.77 0.11 0.07 -0.04 1.21 0.57 2kngA2 ILE 83 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.65 2kngA2 ILE 83 HD13 -0.32 -0.04 -0.04 -0.04 0.88 0.44 2kngA2 ARG 84 H -0.02 0.63 -0.05 -0.55 8.46 8.47 2kngA2 ARG 84 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 2kngA2 ARG 84 HB2 0.01 0.04 0.06 -0.04 1.90 1.96 2kngA2 ARG 84 HB3 0.01 0.04 0.15 -0.04 1.80 1.96 2kngA2 ARG 84 HG2 0.01 -0.07 -0.15 -0.04 1.67 1.42 2kngA2 ARG 84 HG3 0.02 0.07 -0.06 -0.04 1.67 1.65 2kngA2 ARG 84 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 2kngA2 ARG 84 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 2kngA2 GLU 85 H 0.05 0.71 -0.06 -0.55 8.60 8.75 2kngA2 GLU 85 HA 0.03 0.01 0.31 -0.75 4.29 3.88 2kngA2 GLU 85 HB2 0.07 0.08 0.14 -0.04 2.09 2.33 2kngA2 GLU 85 HB3 0.05 -0.04 0.03 -0.04 1.99 2.00 2kngA2 GLU 85 HG2 0.02 0.09 0.07 -0.04 2.34 2.48 2kngA2 GLU 85 HG3 0.03 -0.07 -0.02 -0.04 2.34 2.24 2kngA2 TRP 86 H 0.28 0.52 -0.15 -0.55 7.97 8.07 2kngA2 TRP 86 HA 0.03 0.04 0.53 -0.75 4.62 4.47 2kngA2 TRP 86 HB2 0.17 0.01 0.11 -0.04 3.23 3.48 2kngA2 TRP 86 HB3 0.14 0.09 0.19 -0.04 3.23 3.60 2kngA2 TRP 86 HD1 0.05 -0.00 0.00 -0.04 7.22 7.23 2kngA2 TRP 86 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 2kngA2 TRP 86 HE3 0.17 0.10 -0.05 -0.04 7.59 7.77 2kngA2 TRP 86 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.41 2kngA2 TRP 86 HZ3 0.20 0.01 -0.05 -0.04 7.13 7.25 2kngA2 TRP 86 HH2 0.17 -0.04 -0.25 -0.04 7.19 7.03 2kngA2 ALA 87 H 0.30 0.62 -0.10 -0.55 8.40 8.68 2kngA2 ALA 87 HA -0.39 -0.04 0.31 -0.75 4.34 3.46 2kngA2 ALA 87 HB3 0.18 0.03 0.02 -0.04 1.41 1.60 2kngA2 ARG 88 H -0.03 0.66 -0.09 -0.55 8.46 8.45 2kngA2 ARG 88 HA -0.09 0.03 0.41 -0.75 4.34 3.95 2kngA2 ARG 88 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 2kngA2 ARG 88 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 2kngA2 ARG 88 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 2kngA2 ARG 88 HG3 -0.01 0.14 0.02 -0.04 1.67 1.78 2kngA2 ARG 88 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 2kngA2 ARG 88 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.05 2kngA2 ARG 89 H -0.17 0.37 -0.28 -0.55 8.46 7.83 2kngA2 ARG 89 HA -0.14 0.03 0.51 -0.75 4.34 3.98 2kngA2 ARG 89 HB2 -0.19 0.13 0.20 -0.04 1.90 1.99 2kngA2 ARG 89 HB3 -0.15 -0.06 0.08 -0.04 1.80 1.63 2kngA2 ARG 89 HG2 -0.06 -0.06 0.05 -0.04 1.67 1.55 2kngA2 ARG 89 HG3 -0.06 0.01 0.05 -0.04 1.67 1.63 2kngA2 ARG 89 HD2 0.01 0.07 -0.02 -0.04 3.22 3.24 2kngA2 ARG 89 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.13 2kngA2 ASN 90 H -0.54 0.38 -0.21 -0.55 8.53 7.62 2kngA2 ASN 90 HA -0.47 0.11 0.69 -0.75 4.76 4.34 2kngA2 ASN 90 HB2 -1.34 0.04 0.06 -0.04 2.88 1.60 2kngA2 ASN 90 HB3 -1.13 -0.07 0.10 -0.04 2.79 1.65 2kngA2 ASN 90 HD21 -1.36 0.52 0.04 -0.04 7.03 6.19 2kngA2 ASN 90 HD22 -0.75 -0.07 -0.05 -0.04 7.74 6.82 2kngA2 GLY 91 H -0.32 0.27 -0.34 -0.55 8.43 7.49 2kngA2 GLY 91 HA2 -0.15 0.04 0.28 -0.51 4.01 3.68 2kngA2 GLY 91 HA3 -0.18 0.00 0.38 -0.51 4.01 3.70 2kngA2 HIS 92 H -0.27 0.53 -0.08 -0.55 8.41 8.05 2kngA2 HIS 92 HA -0.05 0.07 0.67 -0.75 4.63 4.57 2kngA2 HIS 92 HB2 -0.10 -0.02 0.00 -0.04 3.26 3.10 2kngA2 HIS 92 HB3 0.00 -0.08 0.01 -0.04 3.20 3.09 2kngA2 HIS 92 HD2 -0.43 -0.05 -0.06 -0.04 6.97 6.39 2kngA2 HIS 92 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 2kngA2 ASN 93 H 0.08 0.08 0.11 -0.55 8.53 8.25 2kngA2 ASN 93 HA 0.03 0.08 0.33 -0.75 4.76 4.45 2kngA2 ASN 93 HB2 0.03 0.05 0.10 -0.04 2.88 3.02 2kngA2 ASN 93 HB3 0.03 -0.07 0.14 -0.04 2.79 2.86 2kngA2 ASN 93 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2kngA2 ASN 93 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 2kngA2 VAL 94 H 0.02 0.29 0.20 -0.55 8.24 8.20 2kngA2 VAL 94 HA 0.03 -0.04 0.46 -0.75 4.13 3.83 2kngA2 VAL 94 HB 0.06 0.04 -0.07 -0.04 2.12 2.12 2kngA2 VAL 94 HG13 0.03 0.05 -0.09 -0.04 0.97 0.91 2kngA2 VAL 94 HG23 0.03 0.04 -0.00 -0.04 0.95 0.97 2kngA2 SER 95 H 0.02 0.12 0.13 -0.55 8.46 8.18 2kngA2 SER 95 HA 0.01 0.03 0.57 -0.75 4.49 4.34 2kngA2 SER 95 HB2 0.01 0.22 0.07 -0.04 3.95 4.21 2kngA2 SER 95 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2kngA2 THR 96 H 0.00 0.10 0.17 -0.55 8.28 8.00 2kngA2 THR 96 HA 0.00 0.12 0.37 -0.75 4.39 4.12 2kngA2 THR 96 HB 0.00 0.01 0.06 -0.04 4.32 4.34 2kngA2 THR 96 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 2kngA2 ARG 97 H 0.00 0.11 -0.14 -0.55 8.46 7.88 2kngA2 ARG 97 HA 0.00 0.15 0.54 -0.75 4.34 4.27 2kngA2 ARG 97 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 2kngA2 ARG 97 HB3 0.00 0.08 -0.17 -0.04 1.80 1.67 2kngA2 ARG 97 HG2 0.00 0.01 -0.24 -0.04 1.67 1.40 2kngA2 ARG 97 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 2kngA2 ARG 97 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 2kngA2 ARG 97 HD3 0.00 -0.08 0.02 -0.04 3.22 3.12 2kngA2 GLY 98 H 0.00 0.10 0.10 -0.55 8.43 8.08 2kngA2 GLY 98 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2kngA2 GLY 98 HA3 0.00 0.04 0.53 -0.51 4.01 4.07 2kngA2 ARG 99 H 0.00 0.07 0.16 -0.55 8.46 8.15 2kngA2 ARG 99 HA 0.00 0.03 0.40 -0.75 4.34 4.03 2kngA2 ARG 99 HB2 0.01 0.00 0.07 -0.04 1.90 1.93 2kngA2 ARG 99 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 2kngA2 ARG 99 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2kngA2 ARG 99 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 2kngA2 ARG 99 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 2kngA2 ARG 99 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2kngA2 ILE 100 H 0.01 0.14 0.17 -0.55 8.25 8.02 2kngA2 ILE 100 HA 0.02 0.17 0.82 -0.75 4.18 4.43 2kngA2 ILE 100 HB -0.00 -0.08 0.05 -0.04 1.89 1.82 2kngA2 ILE 100 HG12 0.01 0.11 -0.17 -0.04 1.49 1.40 2kngA2 ILE 100 HG13 -0.00 0.01 -0.25 -0.04 1.21 0.93 2kngA2 ILE 100 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 2kngA2 ILE 100 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 2kngA2 PRO 101 HA 0.02 0.08 0.49 -0.51 4.44 4.52 2kngA2 PRO 101 HB2 0.03 -0.11 0.05 -0.04 2.28 2.20 2kngA2 PRO 101 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2kngA2 PRO 101 HG2 0.05 -0.02 0.19 -0.04 2.03 2.20 2kngA2 PRO 101 HG3 0.03 0.14 0.06 -0.04 2.03 2.22 2kngA2 PRO 101 HD2 0.03 0.15 0.29 -0.04 3.68 4.11 2kngA2 PRO 101 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 2kngA2 ALA 102 H 0.02 0.22 0.22 -0.55 8.40 8.31 2kngA2 ALA 102 HA 0.04 0.09 0.31 -0.75 4.34 4.02 2kngA2 ALA 102 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2kngA2 ASP 103 H 0.03 0.09 -0.22 -0.55 8.40 7.75 2kngA2 ASP 103 HA 0.03 0.09 0.41 -0.75 4.63 4.41 2kngA2 ASP 103 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2kngA2 ASP 103 HB3 0.01 0.08 0.03 -0.04 2.70 2.77 2kngA2 VAL 104 H 0.06 0.26 -0.18 -0.55 8.24 7.83 2kngA2 VAL 104 HA 0.15 0.10 0.59 -0.75 4.13 4.21 2kngA2 VAL 104 HB 0.09 0.02 0.07 -0.04 2.12 2.27 2kngA2 VAL 104 HG13 0.11 0.07 -0.04 -0.04 0.97 1.06 2kngA2 VAL 104 HG23 0.32 0.02 -0.04 -0.04 0.95 1.20 2kngA2 ILE 105 H 0.07 0.32 -0.15 -0.55 8.25 7.95 2kngA2 ILE 105 HA -0.01 0.05 0.51 -0.75 4.18 3.98 2kngA2 ILE 105 HB 0.07 0.05 0.13 -0.04 1.89 2.09 2kngA2 ILE 105 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.37 2kngA2 ILE 105 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.08 2kngA2 ILE 105 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.94 2kngA2 ILE 105 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.61 2kngA2 ASP 106 H 0.09 0.65 -0.06 -0.55 8.40 8.53 2kngA2 ASP 106 HA 0.15 0.01 0.44 -0.75 4.63 4.48 2kngA2 ASP 106 HB2 0.06 0.01 0.12 -0.04 2.71 2.86 2kngA2 ASP 106 HB3 0.05 0.10 0.18 -0.04 2.70 2.99 2kngA2 ALA 107 H 0.09 0.53 -0.10 -0.55 8.40 8.37 2kngA2 ALA 107 HA 0.08 0.01 0.40 -0.75 4.34 4.08 2kngA2 ALA 107 HB3 0.22 0.04 0.13 -0.04 1.41 1.76 2kngA2 TYR 108 H 0.02 0.56 -0.23 -0.55 8.29 8.09 2kngA2 TYR 108 HA -1.85 0.03 0.46 -0.75 4.56 2.44 2kngA2 TYR 108 HB2 -0.60 0.05 0.14 -0.04 3.06 2.60 2kngA2 TYR 108 HB3 -0.43 0.12 0.24 -0.04 2.98 2.87 2kngA2 TYR 108 HD2 -1.08 0.03 -0.04 -0.04 7.15 6.02 2kngA2 TYR 108 HE2 -0.31 0.01 -0.08 -0.04 6.85 6.42 2kngA2 HIS 109 H -0.06 0.59 -0.06 -0.55 8.41 8.34 2kngA2 HIS 109 HA -0.22 -0.01 0.41 -0.75 4.63 4.05 2kngA2 HIS 109 HB2 -0.02 0.09 0.18 -0.04 3.26 3.48 2kngA2 HIS 109 HB3 -0.04 -0.05 0.06 -0.04 3.20 3.13 2kngA2 HIS 109 HD2 0.04 0.02 -0.15 -0.04 6.97 6.83 2kngA2 HIS 109 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 2kngA2 ALA 110 H -0.01 0.63 -0.15 -0.55 8.40 8.32 2kngA2 ALA 110 HA 0.01 -0.05 0.58 -0.75 4.34 4.13 2kngA2 ALA 110 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2kngA2 ALA 111 H -0.17 0.61 -0.06 -0.55 8.40 8.23 2kngA2 ALA 111 HA -0.01 -0.01 0.32 -0.75 4.34 3.90 2kngA2 ALA 111 HB3 -0.13 0.03 0.12 -0.04 1.41 1.39 2kngA2 THR 112 H -0.41 0.52 -0.11 -0.55 8.28 7.73 2kngA2 THR 112 HA -0.10 0.08 0.54 -0.75 4.39 4.17 2kngA2 THR 112 HB -0.15 -0.04 0.02 -0.04 4.32 4.11 2kngA2 THR 112 HG23 -0.79 0.02 -0.01 -0.04 1.22 0.39 2kngA2 LEU 113 H -0.04 0.49 -0.03 -0.55 8.37 8.24 2kngA2 LEU 113 HA 0.09 0.10 0.53 -0.75 4.35 4.31 2kngA2 LEU 113 HB2 0.01 0.06 0.19 -0.04 1.64 1.85 2kngA2 LEU 113 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2kngA2 LEU 113 HG 0.02 0.05 0.09 -0.04 1.64 1.76 2kngA2 LEU 113 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2kngA2 LEU 113 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2kngA2 GLU 114 H 0.04 0.43 0.18 -0.55 8.60 8.71 2kngA2 GLU 114 HA 0.08 0.00 0.31 -0.75 4.29 3.93 2kngA2 GLU 114 HB2 0.10 0.16 0.14 -0.04 2.09 2.45 2kngA2 GLU 114 HB3 0.22 -0.04 0.08 -0.04 1.99 2.21 2kngA2 GLU 114 HG2 0.02 0.01 0.14 -0.04 2.34 2.46 2kngA2 GLU 114 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2kngA2 HIS 115 H 0.12 0.29 -0.22 -0.55 8.41 8.05 2kngA2 HIS 115 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2kngA2 HIS 115 HB2 -0.06 -0.02 0.13 -0.04 3.26 3.27 2kngA2 HIS 115 HB3 -0.26 0.14 0.03 -0.04 3.20 3.07 2kngA2 HIS 115 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.90 2kngA2 HIS 115 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.61 2kngA2 HIS 116 H 0.07 0.21 -0.50 -0.55 8.41 7.65 2kngA2 HIS 116 HA -0.03 0.10 0.64 -0.75 4.63 4.58 2kngA2 HIS 116 HB2 0.03 0.15 0.10 -0.04 3.26 3.49 2kngA2 HIS 116 HB3 0.02 -0.09 0.13 -0.04 3.20 3.21 2kngA2 HIS 116 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 2kngA2 HIS 116 HE1 0.04 -0.06 0.03 -0.04 7.75 7.73 2kngA2 HIS 117 H 0.14 0.33 -0.32 -0.55 8.41 8.02 2kngA2 HIS 117 HA -0.05 0.04 0.66 -0.75 4.63 4.53 2kngA2 HIS 117 HB2 -0.10 0.02 0.07 -0.04 3.26 3.22 2kngA2 HIS 117 HB3 -0.39 0.15 0.11 -0.04 3.20 3.03 2kngA2 HIS 117 HD2 -0.87 0.02 -0.02 -0.04 6.97 6.06 2kngA2 HIS 117 HE1 -0.08 0.02 0.03 -0.04 7.75 7.67 2kngA2 HIS 118 H -0.72 0.06 0.15 -0.55 8.41 7.35 2kngA2 HIS 118 HA -0.15 0.13 0.33 -0.75 4.63 4.20 2kngA2 HIS 118 HB2 -0.23 -0.01 0.12 -0.04 3.26 3.10 2kngA2 HIS 118 HB3 -0.38 -0.06 0.13 -0.04 3.20 2.86 2kngA2 HIS 118 HD2 -0.09 0.10 -0.04 -0.04 6.97 6.89 2kngA2 HIS 118 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 2kngA2 HIS 119 H -0.73 -0.06 -0.05 -0.55 8.41 7.03 2kngA2 HIS 119 HA -0.18 -0.03 0.25 -0.75 4.63 3.92 2kngA2 HIS 119 HB2 -0.12 0.22 0.05 -0.04 3.26 3.37 2kngA2 HIS 119 HB3 -0.08 -0.16 0.13 -0.04 3.20 3.05 2kngA2 HIS 119 HD2 -0.06 0.24 -0.30 -0.04 6.97 6.81 2kngA2 HIS 119 HE1 0.06 -0.07 -0.02 -0.04 7.75 7.68 2kngA2 HIS 120 H -0.05 0.09 0.04 -0.55 8.41 7.95 2kngA2 HIS 120 HA 0.05 0.13 0.39 -0.75 4.63 4.45 2kngA2 HIS 120 HB2 0.04 0.01 0.09 -0.04 3.26 3.37 2kngA2 HIS 120 HB3 0.03 0.03 0.06 -0.04 3.20 3.28 2kngA2 HIS 120 HD2 0.05 0.05 -0.05 -0.04 6.97 6.97 2kngA2 HIS 120 HE1 0.06 0.00 -0.01 -0.04 7.75 7.76