============================================================================= 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 -4.768 -26.812 0.895 -99.200 -91.000 TRP6 21 1.020 -6.058 -28.014 -0.735 -99.200 -91.000 HIS 27 0.900 -7.407 -33.627 -1.113 -99.200 -91.000 TYR 43 0.840 -4.068 -22.679 -2.448 -99.200 -91.000 HIS 44 0.900 -7.101 -20.072 -5.713 -99.200 -91.000 HIS 50 0.900 -13.835 -14.355 3.941 -99.200 -91.000 HIS 51 0.900 -20.522 -21.683 6.953 -99.200 -91.000 HIS 52 0.900 -14.413 -24.063 4.061 -99.200 -91.000 HIS 53 0.900 -13.310 -20.788 13.770 -99.200 -91.000 HIS 54 0.900 -9.222 -21.439 14.659 -99.200 -91.000 HIS 55 0.900 -14.055 -28.967 16.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA10 SER 66 HA 0.00 -0.09 0.19 -0.75 4.49 3.83 2kngA10 SER 66 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2kngA10 SER 66 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93 2kngA10 GLY 67 H 0.00 0.02 0.09 -0.55 8.43 8.00 2kngA10 GLY 67 HA2 0.00 0.12 0.53 -0.51 4.01 4.15 2kngA10 GLY 67 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 2kngA10 SER 68 H 0.00 0.12 0.16 -0.55 8.46 8.19 2kngA10 SER 68 HA 0.00 0.21 0.57 -0.75 4.49 4.52 2kngA10 SER 68 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 2kngA10 SER 68 HB3 0.00 0.15 0.02 -0.04 3.93 4.06 2kngA10 GLY 69 H 0.00 -0.03 -0.23 -0.55 8.43 7.62 2kngA10 GLY 69 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2kngA10 GLY 69 HA3 0.00 0.12 0.34 -0.51 4.01 3.97 2kngA10 ARG 70 H 0.00 0.13 0.14 -0.55 8.46 8.18 2kngA10 ARG 70 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2kngA10 ARG 70 HB2 0.00 0.00 0.15 -0.04 1.90 2.01 2kngA10 ARG 70 HB3 0.00 0.03 0.15 -0.04 1.80 1.94 2kngA10 ARG 70 HG2 0.00 0.05 -0.13 -0.04 1.67 1.54 2kngA10 ARG 70 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2kngA10 ARG 70 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2kngA10 ARG 70 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2kngA10 GLY 71 H 0.00 0.12 0.20 -0.55 8.43 8.20 2kngA10 GLY 71 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 2kngA10 GLY 71 HA3 0.00 0.07 0.41 -0.51 4.01 3.99 2kngA10 ARG 72 H 0.00 0.31 -0.42 -0.55 8.46 7.80 2kngA10 ARG 72 HA 0.00 0.09 0.08 -0.75 4.34 3.76 2kngA10 ARG 72 HB2 0.00 0.06 -0.02 -0.04 1.90 1.90 2kngA10 ARG 72 HB3 0.00 -0.01 0.12 -0.04 1.80 1.86 2kngA10 ARG 72 HG2 0.00 -0.03 0.00 -0.04 1.67 1.60 2kngA10 ARG 72 HG3 0.00 -0.08 -0.11 -0.04 1.67 1.44 2kngA10 ARG 72 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2kngA10 ARG 72 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2kngA10 GLY 73 H 0.00 0.18 -0.25 -0.55 8.43 7.82 2kngA10 GLY 73 HA2 0.00 -0.00 0.41 -0.51 4.01 3.92 2kngA10 GLY 73 HA3 0.01 -0.02 0.26 -0.51 4.01 3.74 2kngA10 ALA 74 H 0.01 0.15 0.22 -0.55 8.40 8.23 2kngA10 ALA 74 HA 0.00 0.15 0.81 -0.75 4.34 4.55 2kngA10 ALA 74 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2kngA10 ILE 75 H 0.00 0.28 0.17 -0.55 8.25 8.16 2kngA10 ILE 75 HA 0.00 0.12 0.83 -0.75 4.18 4.38 2kngA10 ILE 75 HB 0.00 0.05 0.07 -0.04 1.89 1.97 2kngA10 ILE 75 HG12 0.01 0.07 -0.13 -0.04 1.49 1.40 2kngA10 ILE 75 HG13 0.01 0.01 -0.40 -0.04 1.21 0.78 2kngA10 ILE 75 HG23 -0.00 -0.05 -0.08 -0.04 0.93 0.75 2kngA10 ILE 75 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2kngA10 ASP 76 H 0.00 0.16 0.04 -0.55 8.40 8.05 2kngA10 ASP 76 HA 0.00 0.25 0.85 -0.75 4.63 4.97 2kngA10 ASP 76 HB2 0.00 0.07 -0.07 -0.04 2.71 2.68 2kngA10 ASP 76 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 2kngA10 ARG 77 H -0.00 0.27 -0.16 -0.55 8.46 8.01 2kngA10 ARG 77 HA -0.01 0.04 0.33 -0.75 4.34 3.95 2kngA10 ARG 77 HB2 -0.00 0.05 -0.06 -0.04 1.90 1.85 2kngA10 ARG 77 HB3 -0.00 0.16 0.01 -0.04 1.80 1.92 2kngA10 ARG 77 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 2kngA10 ARG 77 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 2kngA10 ARG 77 HD2 -0.00 0.10 0.06 -0.04 3.22 3.34 2kngA10 ARG 77 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 2kngA10 GLU 78 H -0.00 0.53 -0.60 -0.55 8.60 7.98 2kngA10 GLU 78 HA -0.00 0.09 0.26 -0.75 4.29 3.88 2kngA10 GLU 78 HB2 0.00 0.15 0.13 -0.04 2.09 2.33 2kngA10 GLU 78 HB3 0.00 -0.06 0.08 -0.04 1.99 1.96 2kngA10 GLU 78 HG2 0.00 -0.00 -0.11 -0.04 2.34 2.19 2kngA10 GLU 78 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2kngA10 GLN 79 H -0.01 0.06 -0.23 -0.55 8.47 7.74 2kngA10 GLN 79 HA -0.03 0.13 0.43 -0.75 4.36 4.14 2kngA10 GLN 79 HB2 -0.01 -0.03 0.00 -0.04 2.15 2.07 2kngA10 GLN 79 HB3 -0.02 0.07 0.03 -0.04 2.02 2.07 2kngA10 GLN 79 HG2 0.00 0.06 -0.01 -0.04 2.40 2.42 2kngA10 GLN 79 HG3 0.00 -0.09 0.01 -0.04 2.39 2.27 2kngA10 GLN 79 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2kngA10 GLN 79 HE22 0.02 0.05 -0.02 -0.04 7.69 7.69 2kngA10 SER 80 H -0.03 0.23 -0.25 -0.55 8.46 7.86 2kngA10 SER 80 HA -0.08 0.10 0.72 -0.75 4.49 4.48 2kngA10 SER 80 HB2 -0.03 0.00 0.07 -0.04 3.95 3.96 2kngA10 SER 80 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 2kngA10 ALA 81 H -0.02 0.54 0.03 -0.55 8.40 8.40 2kngA10 ALA 81 HA -0.01 0.04 0.32 -0.75 4.34 3.95 2kngA10 ALA 81 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2kngA10 ALA 82 H -0.04 0.56 -0.19 -0.55 8.40 8.18 2kngA10 ALA 82 HA 0.02 0.03 0.42 -0.75 4.34 4.05 2kngA10 ALA 82 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 2kngA10 ILE 83 H -0.18 0.31 -0.34 -0.55 8.25 7.49 2kngA10 ILE 83 HA -0.26 0.05 0.51 -0.75 4.18 3.73 2kngA10 ILE 83 HB -0.18 0.11 0.16 -0.04 1.89 1.93 2kngA10 ILE 83 HG12 -1.85 -0.02 -0.00 -0.04 1.49 -0.42 2kngA10 ILE 83 HG13 -0.60 0.14 0.09 -0.04 1.21 0.80 2kngA10 ILE 83 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2kngA10 ILE 83 HD13 -0.34 -0.03 0.03 -0.04 0.88 0.51 2kngA10 ARG 84 H -0.02 0.55 -0.02 -0.55 8.46 8.42 2kngA10 ARG 84 HA 0.06 0.01 0.38 -0.75 4.34 4.03 2kngA10 ARG 84 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2kngA10 ARG 84 HB3 0.02 0.00 -0.03 -0.04 1.80 1.75 2kngA10 ARG 84 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 2kngA10 ARG 84 HG3 -0.00 0.09 -0.12 -0.04 1.67 1.60 2kngA10 ARG 84 HD2 -0.00 -0.07 -0.08 -0.04 3.22 3.02 2kngA10 ARG 84 HD3 0.00 0.10 -0.06 -0.04 3.22 3.23 2kngA10 GLU 85 H 0.04 0.70 -0.07 -0.55 8.60 8.72 2kngA10 GLU 85 HA 0.01 0.01 0.37 -0.75 4.29 3.93 2kngA10 GLU 85 HB2 0.06 0.11 0.14 -0.04 2.09 2.36 2kngA10 GLU 85 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 2kngA10 GLU 85 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 2kngA10 GLU 85 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2kngA10 TRP 86 H 0.25 0.47 -0.15 -0.55 7.97 7.99 2kngA10 TRP 86 HA 0.03 0.02 0.41 -0.75 4.62 4.33 2kngA10 TRP 86 HB2 0.15 0.04 0.14 -0.04 3.23 3.52 2kngA10 TRP 86 HB3 0.08 0.06 0.20 -0.04 3.23 3.53 2kngA10 TRP 86 HD1 0.09 -0.00 0.00 -0.04 7.22 7.26 2kngA10 TRP 86 HE1 0.03 0.02 -0.03 -0.04 10.20 10.17 2kngA10 TRP 86 HE3 0.13 0.09 -0.08 -0.04 7.59 7.68 2kngA10 TRP 86 HZ2 0.09 0.02 -0.08 -0.04 7.44 7.44 2kngA10 TRP 86 HZ3 0.21 -0.03 -0.06 -0.04 7.13 7.20 2kngA10 TRP 86 HH2 0.21 -0.04 -0.19 -0.04 7.19 7.13 2kngA10 ALA 87 H 0.28 0.65 -0.18 -0.55 8.40 8.60 2kngA10 ALA 87 HA -0.42 -0.02 0.32 -0.75 4.34 3.47 2kngA10 ALA 87 HB3 0.20 0.02 0.00 -0.04 1.41 1.59 2kngA10 ARG 88 H -0.05 0.53 -0.18 -0.55 8.46 8.20 2kngA10 ARG 88 HA -0.09 0.05 0.39 -0.75 4.34 3.93 2kngA10 ARG 88 HB2 -0.03 0.04 0.08 -0.04 1.90 1.96 2kngA10 ARG 88 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 2kngA10 ARG 88 HG2 -0.06 0.00 -0.10 -0.04 1.67 1.48 2kngA10 ARG 88 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.59 2kngA10 ARG 88 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2kngA10 ARG 88 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 2kngA10 ARG 89 H -0.16 0.65 -0.04 -0.55 8.46 8.36 2kngA10 ARG 89 HA -0.14 -0.02 0.43 -0.75 4.34 3.85 2kngA10 ARG 89 HB2 -0.10 -0.03 0.11 -0.04 1.90 1.85 2kngA10 ARG 89 HB3 -0.24 0.13 0.18 -0.04 1.80 1.83 2kngA10 ARG 89 HG2 -0.19 0.02 -0.13 -0.04 1.67 1.33 2kngA10 ARG 89 HG3 -0.11 -0.05 0.07 -0.04 1.67 1.54 2kngA10 ARG 89 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 2kngA10 ARG 89 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 2kngA10 ASN 90 H -0.57 0.42 -0.32 -0.55 8.53 7.52 2kngA10 ASN 90 HA -0.45 0.08 0.64 -0.75 4.76 4.28 2kngA10 ASN 90 HB2 -1.32 0.06 0.09 -0.04 2.88 1.68 2kngA10 ASN 90 HB3 -1.10 -0.08 0.12 -0.04 2.79 1.69 2kngA10 ASN 90 HD21 -1.54 0.54 0.07 -0.04 7.03 6.06 2kngA10 ASN 90 HD22 -0.78 -0.08 -0.04 -0.04 7.74 6.79 2kngA10 GLY 91 H -0.30 0.38 -0.43 -0.55 8.43 7.53 2kngA10 GLY 91 HA2 -0.13 0.04 0.31 -0.51 4.01 3.71 2kngA10 GLY 91 HA3 -0.15 -0.02 0.38 -0.51 4.01 3.71 2kngA10 HIS 92 H -0.29 0.58 -0.13 -0.55 8.41 8.03 2kngA10 HIS 92 HA -0.04 0.04 0.64 -0.75 4.63 4.51 2kngA10 HIS 92 HB2 -0.08 -0.02 -0.01 -0.04 3.26 3.12 2kngA10 HIS 92 HB3 0.01 -0.07 0.00 -0.04 3.20 3.11 2kngA10 HIS 92 HD2 -0.20 -0.06 -0.04 -0.04 6.97 6.62 2kngA10 HIS 92 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2kngA10 ASN 93 H 0.08 0.08 0.12 -0.55 8.53 8.27 2kngA10 ASN 93 HA 0.03 0.08 0.43 -0.75 4.76 4.55 2kngA10 ASN 93 HB2 0.03 0.05 0.10 -0.04 2.88 3.01 2kngA10 ASN 93 HB3 0.03 -0.05 0.12 -0.04 2.79 2.86 2kngA10 ASN 93 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 2kngA10 ASN 93 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2kngA10 VAL 94 H 0.03 0.27 0.18 -0.55 8.24 8.16 2kngA10 VAL 94 HA 0.04 0.02 0.54 -0.75 4.13 3.97 2kngA10 VAL 94 HB 0.08 0.08 -0.30 -0.04 2.12 1.94 2kngA10 VAL 94 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 2kngA10 VAL 94 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 2kngA10 SER 95 H 0.02 0.15 0.06 -0.55 8.46 8.15 2kngA10 SER 95 HA 0.01 0.10 0.66 -0.75 4.49 4.50 2kngA10 SER 95 HB2 0.01 0.08 0.06 -0.04 3.95 4.05 2kngA10 SER 95 HB3 0.01 0.16 -0.09 -0.04 3.93 3.97 2kngA10 THR 96 H 0.01 0.11 0.17 -0.55 8.28 8.02 2kngA10 THR 96 HA 0.00 0.15 0.49 -0.75 4.39 4.28 2kngA10 THR 96 HB 0.00 0.04 0.06 -0.04 4.32 4.38 2kngA10 THR 96 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2kngA10 ARG 97 H 0.00 -0.16 -0.08 -0.55 8.46 7.67 2kngA10 ARG 97 HA 0.00 0.19 0.74 -0.75 4.34 4.52 2kngA10 ARG 97 HB2 0.00 0.03 0.03 -0.04 1.90 1.91 2kngA10 ARG 97 HB3 0.00 0.06 -0.22 -0.04 1.80 1.60 2kngA10 ARG 97 HG2 0.00 -0.11 0.00 -0.04 1.67 1.52 2kngA10 ARG 97 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2kngA10 ARG 97 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 2kngA10 ARG 97 HD3 0.00 0.03 -0.05 -0.04 3.22 3.15 2kngA10 GLY 98 H 0.01 -0.17 0.02 -0.55 8.43 7.74 2kngA10 GLY 98 HA2 0.00 0.12 0.44 -0.51 4.01 4.07 2kngA10 GLY 98 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2kngA10 ARG 99 H 0.01 0.08 0.12 -0.55 8.46 8.11 2kngA10 ARG 99 HA 0.01 0.06 0.48 -0.75 4.34 4.14 2kngA10 ARG 99 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 2kngA10 ARG 99 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2kngA10 ARG 99 HG2 0.01 0.14 -0.16 -0.04 1.67 1.61 2kngA10 ARG 99 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2kngA10 ARG 99 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 2kngA10 ARG 99 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2kngA10 ILE 100 H 0.01 0.10 0.15 -0.55 8.25 7.96 2kngA10 ILE 100 HA 0.02 0.11 0.58 -0.75 4.18 4.14 2kngA10 ILE 100 HB 0.00 -0.05 0.06 -0.04 1.89 1.86 2kngA10 ILE 100 HG12 0.01 0.06 -0.07 -0.04 1.49 1.45 2kngA10 ILE 100 HG13 -0.00 -0.00 0.02 -0.04 1.21 1.19 2kngA10 ILE 100 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 2kngA10 ILE 100 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2kngA10 PRO 101 HA 0.02 0.10 0.51 -0.51 4.44 4.56 2kngA10 PRO 101 HB2 0.04 -0.15 0.07 -0.04 2.28 2.20 2kngA10 PRO 101 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2kngA10 PRO 101 HG2 0.04 0.13 0.10 -0.04 2.03 2.26 2kngA10 PRO 101 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 2kngA10 PRO 101 HD2 0.05 0.10 0.24 -0.04 3.68 4.02 2kngA10 PRO 101 HD3 0.03 0.19 0.28 -0.04 3.65 4.10 2kngA10 ALA 102 H 0.03 0.23 0.20 -0.55 8.40 8.31 2kngA10 ALA 102 HA 0.04 0.10 0.33 -0.75 4.34 4.05 2kngA10 ALA 102 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2kngA10 ASP 103 H 0.03 0.10 -0.17 -0.55 8.40 7.81 2kngA10 ASP 103 HA 0.04 0.10 0.43 -0.75 4.63 4.44 2kngA10 ASP 103 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2kngA10 ASP 103 HB3 0.03 -0.00 0.04 -0.04 2.70 2.73 2kngA10 VAL 104 H 0.06 0.24 -0.30 -0.55 8.24 7.69 2kngA10 VAL 104 HA 0.17 0.10 0.51 -0.75 4.13 4.16 2kngA10 VAL 104 HB 0.11 0.08 0.09 -0.04 2.12 2.36 2kngA10 VAL 104 HG13 0.32 0.02 -0.06 -0.04 0.97 1.21 2kngA10 VAL 104 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 2kngA10 ILE 105 H 0.06 0.40 -0.08 -0.55 8.25 8.08 2kngA10 ILE 105 HA -0.02 0.05 0.51 -0.75 4.18 3.97 2kngA10 ILE 105 HB 0.06 0.03 0.14 -0.04 1.89 2.08 2kngA10 ILE 105 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 2kngA10 ILE 105 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.07 2kngA10 ILE 105 HG23 0.15 0.00 -0.08 -0.04 0.93 0.96 2kngA10 ILE 105 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 2kngA10 ASP 106 H 0.08 0.65 -0.09 -0.55 8.40 8.49 2kngA10 ASP 106 HA 0.13 0.01 0.45 -0.75 4.63 4.46 2kngA10 ASP 106 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 2kngA10 ASP 106 HB3 0.05 0.09 0.16 -0.04 2.70 2.96 2kngA10 ALA 107 H 0.07 0.52 -0.14 -0.55 8.40 8.30 2kngA10 ALA 107 HA 0.09 0.00 0.38 -0.75 4.34 4.06 2kngA10 ALA 107 HB3 0.28 0.04 0.14 -0.04 1.41 1.84 2kngA10 TYR 108 H -0.21 0.61 -0.17 -0.55 8.29 7.97 2kngA10 TYR 108 HA -2.31 0.03 0.43 -0.75 4.56 1.96 2kngA10 TYR 108 HB2 -0.89 0.00 0.12 -0.04 3.06 2.26 2kngA10 TYR 108 HB3 -0.53 0.12 0.24 -0.04 2.98 2.77 2kngA10 TYR 108 HD2 -1.12 0.03 0.00 -0.04 7.15 6.02 2kngA10 TYR 108 HE2 -0.33 0.00 -0.07 -0.04 6.85 6.42 2kngA10 HIS 109 H -0.17 0.58 -0.06 -0.55 8.41 8.21 2kngA10 HIS 109 HA -0.39 -0.02 0.40 -0.75 4.63 3.86 2kngA10 HIS 109 HB2 -0.06 0.08 0.18 -0.04 3.26 3.43 2kngA10 HIS 109 HB3 -0.08 -0.05 0.04 -0.04 3.20 3.07 2kngA10 HIS 109 HD2 0.04 0.01 -0.15 -0.04 6.97 6.83 2kngA10 HIS 109 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.76 2kngA10 ALA 110 H -0.03 0.69 -0.10 -0.55 8.40 8.40 2kngA10 ALA 110 HA 0.03 -0.05 0.44 -0.75 4.34 4.00 2kngA10 ALA 110 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2kngA10 ALA 111 H -0.12 0.48 -0.15 -0.55 8.40 8.07 2kngA10 ALA 111 HA 0.20 0.01 0.50 -0.75 4.34 4.31 2kngA10 ALA 111 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 2kngA10 THR 112 H -0.34 0.45 -0.04 -0.55 8.28 7.80 2kngA10 THR 112 HA -0.10 0.09 0.45 -0.75 4.39 4.08 2kngA10 THR 112 HB -0.21 -0.05 0.00 -0.04 4.32 4.03 2kngA10 THR 112 HG23 -0.65 0.01 -0.02 -0.04 1.22 0.52 2kngA10 LEU 113 H -0.06 0.59 0.06 -0.55 8.37 8.41 2kngA10 LEU 113 HA 0.05 0.06 0.42 -0.75 4.35 4.12 2kngA10 LEU 113 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 2kngA10 LEU 113 HB3 0.00 0.10 0.11 -0.04 1.64 1.81 2kngA10 LEU 113 HG 0.02 -0.04 -0.13 -0.04 1.64 1.44 2kngA10 LEU 113 HD13 0.04 -0.01 0.04 -0.04 0.93 0.97 2kngA10 LEU 113 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2kngA10 GLU 114 H 0.02 0.29 -0.13 -0.55 8.60 8.23 2kngA10 GLU 114 HA 0.00 -0.08 0.39 -0.75 4.29 3.85 2kngA10 GLU 114 HB2 -0.12 0.02 0.17 -0.04 2.09 2.11 2kngA10 GLU 114 HB3 -0.33 0.20 0.20 -0.04 1.99 2.02 2kngA10 GLU 114 HG2 -0.60 0.05 0.02 -0.04 2.34 1.76 2kngA10 GLU 114 HG3 -0.55 -0.19 -0.09 -0.04 2.34 1.47 2kngA10 HIS 115 H 0.18 0.11 0.28 -0.55 8.41 8.43 2kngA10 HIS 115 HA 0.01 0.19 0.42 -0.75 4.63 4.50 2kngA10 HIS 115 HB2 -0.00 -0.07 0.15 -0.04 3.26 3.29 2kngA10 HIS 115 HB3 0.01 -0.00 0.10 -0.04 3.20 3.27 2kngA10 HIS 115 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 2kngA10 HIS 115 HE1 -0.01 -0.03 0.05 -0.04 7.75 7.73 2kngA10 HIS 116 H 0.08 -0.03 -0.21 -0.55 8.41 7.71 2kngA10 HIS 116 HA 0.00 0.08 0.49 -0.75 4.63 4.45 2kngA10 HIS 116 HB2 -0.04 -0.05 0.06 -0.04 3.26 3.20 2kngA10 HIS 116 HB3 -0.12 -0.00 0.01 -0.04 3.20 3.04 2kngA10 HIS 116 HD2 0.03 0.00 -0.10 -0.04 6.97 6.86 2kngA10 HIS 116 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2kngA10 HIS 117 H -0.04 0.21 -0.32 -0.55 8.41 7.72 2kngA10 HIS 117 HA -0.02 -0.02 0.55 -0.75 4.63 4.38 2kngA10 HIS 117 HB2 0.04 0.24 0.08 -0.04 3.26 3.58 2kngA10 HIS 117 HB3 0.04 -0.04 0.04 -0.04 3.20 3.20 2kngA10 HIS 117 HD2 0.08 -0.02 -0.08 -0.04 6.97 6.91 2kngA10 HIS 117 HE1 0.08 0.01 -0.06 -0.04 7.75 7.73 2kngA10 HIS 118 H 0.10 0.17 0.22 -0.55 8.41 8.36 2kngA10 HIS 118 HA -0.09 0.16 0.61 -0.75 4.63 4.56 2kngA10 HIS 118 HB2 -0.13 0.19 -0.27 -0.04 3.26 3.01 2kngA10 HIS 118 HB3 -0.13 -0.08 -0.07 -0.04 3.20 2.88 2kngA10 HIS 118 HD2 -0.20 0.12 0.05 -0.04 6.97 6.90 2kngA10 HIS 118 HE1 -0.22 0.04 -0.06 -0.04 7.75 7.47 2kngA10 HIS 119 H -1.13 0.20 0.06 -0.55 8.41 6.99 2kngA10 HIS 119 HA -0.07 0.12 0.54 -0.75 4.63 4.47 2kngA10 HIS 119 HB2 -0.10 0.03 0.14 -0.04 3.26 3.30 2kngA10 HIS 119 HB3 -0.14 0.03 0.08 -0.04 3.20 3.13 2kngA10 HIS 119 HD2 -0.20 0.04 0.05 -0.04 6.97 6.81 2kngA10 HIS 119 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2kngA10 HIS 120 H 0.07 0.51 -0.02 -0.55 8.41 8.43 2kngA10 HIS 120 HA 0.05 0.06 0.13 -0.75 4.63 4.12 2kngA10 HIS 120 HB2 0.03 -0.01 -0.05 -0.04 3.26 3.20 2kngA10 HIS 120 HB3 0.05 0.11 0.04 -0.04 3.20 3.36 2kngA10 HIS 120 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2kngA10 HIS 120 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72