============================================================================= 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 -4.508 -26.712 1.066 -99.200 -91.000 TRP6 21 1.020 -5.983 -27.721 -0.541 -99.200 -91.000 HIS 27 0.900 -8.010 -32.691 -2.019 -99.200 -91.000 TYR 43 0.840 -4.033 -22.594 -2.132 -99.200 -91.000 HIS 44 0.900 -6.893 -19.996 -5.954 -99.200 -91.000 HIS 50 0.900 -12.005 -18.818 5.330 -99.200 -91.000 HIS 51 0.900 -18.337 -16.357 7.775 -99.200 -91.000 HIS 52 0.900 -20.368 -18.193 3.424 -99.200 -91.000 HIS 53 0.900 -22.620 -23.811 8.418 -99.200 -91.000 HIS 54 0.900 -26.248 -25.271 -0.841 -99.200 -91.000 HIS 55 0.900 -23.981 -27.305 -3.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA17 SER 66 HA -0.00 -0.07 0.21 -0.75 4.49 3.87 2kngA17 SER 66 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 2kngA17 SER 66 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 2kngA17 GLY 67 H -0.00 0.01 0.08 -0.55 8.43 7.98 2kngA17 GLY 67 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 2kngA17 GLY 67 HA3 -0.00 0.09 0.49 -0.51 4.01 4.09 2kngA17 SER 68 H -0.00 0.16 0.18 -0.55 8.46 8.25 2kngA17 SER 68 HA -0.00 0.13 0.76 -0.75 4.49 4.62 2kngA17 SER 68 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2kngA17 SER 68 HB3 -0.00 0.06 0.05 -0.04 3.93 4.01 2kngA17 GLY 69 H -0.00 0.11 0.10 -0.55 8.43 8.09 2kngA17 GLY 69 HA2 -0.00 0.05 0.50 -0.51 4.01 4.05 2kngA17 GLY 69 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2kngA17 ARG 70 H -0.00 0.06 0.13 -0.55 8.46 8.09 2kngA17 ARG 70 HA -0.00 0.11 0.51 -0.75 4.34 4.20 2kngA17 ARG 70 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 2kngA17 ARG 70 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 2kngA17 ARG 70 HG2 -0.00 -0.02 0.10 -0.04 1.67 1.70 2kngA17 ARG 70 HG3 -0.00 -0.03 -0.11 -0.04 1.67 1.48 2kngA17 ARG 70 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2kngA17 ARG 70 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 2kngA17 GLY 71 H -0.00 0.11 0.15 -0.55 8.43 8.14 2kngA17 GLY 71 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 2kngA17 GLY 71 HA3 -0.00 -0.05 0.48 -0.51 4.01 3.93 2kngA17 ARG 72 H -0.00 0.04 0.19 -0.55 8.46 8.13 2kngA17 ARG 72 HA -0.00 0.18 0.64 -0.75 4.34 4.40 2kngA17 ARG 72 HB2 -0.00 -0.06 0.16 -0.04 1.90 1.96 2kngA17 ARG 72 HB3 -0.00 0.07 0.06 -0.04 1.80 1.89 2kngA17 ARG 72 HG2 -0.00 0.06 0.03 -0.04 1.67 1.71 2kngA17 ARG 72 HG3 0.00 -0.07 0.01 -0.04 1.67 1.58 2kngA17 ARG 72 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 2kngA17 ARG 72 HD3 0.00 -0.06 0.06 -0.04 3.22 3.18 2kngA17 GLY 73 H -0.00 0.02 0.05 -0.55 8.43 7.95 2kngA17 GLY 73 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2kngA17 GLY 73 HA3 -0.00 0.16 0.53 -0.51 4.01 4.19 2kngA17 ALA 74 H -0.00 0.12 -0.40 -0.55 8.40 7.57 2kngA17 ALA 74 HA -0.00 0.06 0.54 -0.75 4.34 4.19 2kngA17 ALA 74 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.34 2kngA17 ILE 75 H -0.00 0.15 0.12 -0.55 8.25 7.96 2kngA17 ILE 75 HA -0.00 0.07 0.43 -0.75 4.18 3.93 2kngA17 ILE 75 HB -0.01 0.03 0.11 -0.04 1.89 1.98 2kngA17 ILE 75 HG12 0.00 0.05 0.01 -0.04 1.49 1.50 2kngA17 ILE 75 HG13 -0.00 0.02 0.04 -0.04 1.21 1.22 2kngA17 ILE 75 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2kngA17 ILE 75 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 2kngA17 ASP 76 H -0.00 0.15 0.14 -0.55 8.40 8.14 2kngA17 ASP 76 HA -0.00 0.23 0.56 -0.75 4.63 4.66 2kngA17 ASP 76 HB2 -0.00 0.07 0.15 -0.04 2.71 2.88 2kngA17 ASP 76 HB3 -0.00 -0.05 0.22 -0.04 2.70 2.83 2kngA17 ARG 77 H -0.01 0.57 -0.43 -0.55 8.46 8.04 2kngA17 ARG 77 HA -0.01 -0.02 0.20 -0.75 4.34 3.75 2kngA17 ARG 77 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 2kngA17 ARG 77 HB3 -0.01 0.07 -0.00 -0.04 1.80 1.82 2kngA17 ARG 77 HG2 -0.00 0.01 -0.42 -0.04 1.67 1.22 2kngA17 ARG 77 HG3 -0.01 0.02 -0.12 -0.04 1.67 1.52 2kngA17 ARG 77 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 2kngA17 ARG 77 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.13 2kngA17 GLU 78 H -0.01 0.41 -0.74 -0.55 8.60 7.71 2kngA17 GLU 78 HA -0.01 0.13 0.32 -0.75 4.29 3.98 2kngA17 GLU 78 HB2 -0.01 0.15 0.11 -0.04 2.09 2.30 2kngA17 GLU 78 HB3 -0.01 -0.15 0.09 -0.04 1.99 1.87 2kngA17 GLU 78 HG2 -0.02 -0.04 -0.19 -0.04 2.34 2.06 2kngA17 GLU 78 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 2kngA17 GLN 79 H -0.04 0.09 -0.11 -0.55 8.47 7.87 2kngA17 GLN 79 HA -0.14 0.08 0.40 -0.75 4.36 3.95 2kngA17 GLN 79 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 2kngA17 GLN 79 HB3 -0.14 0.06 0.04 -0.04 2.02 1.95 2kngA17 GLN 79 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 2kngA17 GLN 79 HG3 -0.01 0.07 0.01 -0.04 2.39 2.41 2kngA17 GLN 79 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.84 2kngA17 GLN 79 HE22 0.02 0.08 -0.05 -0.04 7.69 7.71 2kngA17 SER 80 H -0.05 0.02 -0.32 -0.55 8.46 7.57 2kngA17 SER 80 HA -0.05 0.03 0.33 -0.75 4.49 4.04 2kngA17 SER 80 HB2 -0.02 0.15 0.01 -0.04 3.95 4.04 2kngA17 SER 80 HB3 -0.02 0.08 0.08 -0.04 3.93 4.03 2kngA17 ALA 81 H -0.04 0.24 -0.47 -0.55 8.40 7.58 2kngA17 ALA 81 HA -0.01 0.18 0.84 -0.75 4.34 4.59 2kngA17 ALA 81 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kngA17 ALA 82 H -0.06 0.65 0.23 -0.55 8.40 8.68 2kngA17 ALA 82 HA 0.00 0.05 0.32 -0.75 4.34 3.96 2kngA17 ALA 82 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.40 2kngA17 ILE 83 H -0.24 0.53 0.03 -0.55 8.25 8.02 2kngA17 ILE 83 HA -0.40 0.07 0.43 -0.75 4.18 3.52 2kngA17 ILE 83 HB -0.24 0.08 0.04 -0.04 1.89 1.73 2kngA17 ILE 83 HG12 -1.98 0.02 0.01 -0.04 1.49 -0.50 2kngA17 ILE 83 HG13 -0.67 -0.02 0.12 -0.04 1.21 0.59 2kngA17 ILE 83 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.52 2kngA17 ILE 83 HD13 -0.39 -0.02 -0.01 -0.04 0.88 0.42 2kngA17 ARG 84 H -0.04 0.15 -0.45 -0.55 8.46 7.56 2kngA17 ARG 84 HA 0.06 0.02 0.40 -0.75 4.34 4.07 2kngA17 ARG 84 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 2kngA17 ARG 84 HB3 -0.00 0.11 0.05 -0.04 1.80 1.92 2kngA17 ARG 84 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.53 2kngA17 ARG 84 HG3 0.02 -0.07 -0.08 -0.04 1.67 1.50 2kngA17 ARG 84 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2kngA17 ARG 84 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2kngA17 GLU 85 H 0.04 0.69 -0.05 -0.55 8.60 8.74 2kngA17 GLU 85 HA 0.04 0.04 0.42 -0.75 4.29 4.04 2kngA17 GLU 85 HB2 0.04 0.06 0.09 -0.04 2.09 2.23 2kngA17 GLU 85 HB3 0.08 0.04 0.12 -0.04 1.99 2.18 2kngA17 GLU 85 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 2kngA17 GLU 85 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2kngA17 TRP 86 H 0.25 0.59 -0.09 -0.55 7.97 8.17 2kngA17 TRP 86 HA 0.04 0.01 0.37 -0.75 4.62 4.29 2kngA17 TRP 86 HB2 0.08 0.03 0.13 -0.04 3.23 3.43 2kngA17 TRP 86 HB3 -0.01 0.06 0.20 -0.04 3.23 3.45 2kngA17 TRP 86 HD1 0.11 -0.01 0.01 -0.04 7.22 7.29 2kngA17 TRP 86 HE1 0.03 0.03 -0.03 -0.04 10.20 10.19 2kngA17 TRP 86 HE3 -0.01 0.11 -0.07 -0.04 7.59 7.57 2kngA17 TRP 86 HZ2 -0.03 0.04 -0.07 -0.04 7.44 7.34 2kngA17 TRP 86 HZ3 -0.25 -0.04 -0.05 -0.04 7.13 6.75 2kngA17 TRP 86 HH2 -0.23 -0.03 -0.26 -0.04 7.19 6.62 2kngA17 ALA 87 H 0.34 0.58 -0.20 -0.55 8.40 8.57 2kngA17 ALA 87 HA -0.16 -0.06 0.37 -0.75 4.34 3.74 2kngA17 ALA 87 HB3 0.20 0.03 0.01 -0.04 1.41 1.61 2kngA17 ARG 88 H 0.03 0.59 -0.12 -0.55 8.46 8.41 2kngA17 ARG 88 HA -0.01 0.03 0.42 -0.75 4.34 4.03 2kngA17 ARG 88 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 2kngA17 ARG 88 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 2kngA17 ARG 88 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.54 2kngA17 ARG 88 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 2kngA17 ARG 88 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2kngA17 ARG 88 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2kngA17 ARG 89 H -0.05 0.61 -0.10 -0.55 8.46 8.37 2kngA17 ARG 89 HA -0.05 0.01 0.48 -0.75 4.34 4.02 2kngA17 ARG 89 HB2 -0.11 0.11 0.16 -0.04 1.90 2.02 2kngA17 ARG 89 HB3 -0.08 -0.05 0.01 -0.04 1.80 1.64 2kngA17 ARG 89 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 2kngA17 ARG 89 HG3 -0.00 0.09 0.02 -0.04 1.67 1.74 2kngA17 ARG 89 HD2 0.05 -0.01 -0.13 -0.04 3.22 3.09 2kngA17 ARG 89 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 2kngA17 ASN 90 H -0.27 0.45 -0.12 -0.55 8.53 8.04 2kngA17 ASN 90 HA -0.17 0.12 0.63 -0.75 4.76 4.58 2kngA17 ASN 90 HB2 -0.30 -0.05 0.11 -0.04 2.88 2.60 2kngA17 ASN 90 HB3 -0.52 -0.01 0.02 -0.04 2.79 2.24 2kngA17 ASN 90 HD21 -1.77 -0.02 -0.05 -0.04 7.03 5.14 2kngA17 ASN 90 HD22 -3.43 -0.10 -0.15 -0.04 7.74 4.03 2kngA17 GLY 91 H -0.11 0.35 -0.18 -0.55 8.43 7.94 2kngA17 GLY 91 HA2 -0.07 0.04 0.24 -0.51 4.01 3.70 2kngA17 GLY 91 HA3 -0.12 0.04 0.46 -0.51 4.01 3.88 2kngA17 HIS 92 H -0.00 0.36 0.03 -0.55 8.41 8.25 2kngA17 HIS 92 HA -0.03 0.04 0.69 -0.75 4.63 4.59 2kngA17 HIS 92 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.24 2kngA17 HIS 92 HB3 0.06 -0.02 -0.04 -0.04 3.20 3.16 2kngA17 HIS 92 HD2 0.07 -0.06 -0.00 -0.04 6.97 6.93 2kngA17 HIS 92 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.64 2kngA17 ASN 93 H 0.06 0.07 0.13 -0.55 8.53 8.24 2kngA17 ASN 93 HA 0.02 0.10 0.39 -0.75 4.76 4.51 2kngA17 ASN 93 HB2 0.01 0.06 0.11 -0.04 2.88 3.01 2kngA17 ASN 93 HB3 0.04 -0.07 0.13 -0.04 2.79 2.86 2kngA17 ASN 93 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2kngA17 ASN 93 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2kngA17 VAL 94 H 0.03 0.28 0.18 -0.55 8.24 8.18 2kngA17 VAL 94 HA 0.04 0.01 0.58 -0.75 4.13 4.00 2kngA17 VAL 94 HB 0.07 0.05 -0.24 -0.04 2.12 1.96 2kngA17 VAL 94 HG13 0.04 0.05 -0.10 -0.04 0.97 0.91 2kngA17 VAL 94 HG23 0.03 0.02 -0.00 -0.04 0.95 0.96 2kngA17 SER 95 H 0.02 0.17 0.08 -0.55 8.46 8.19 2kngA17 SER 95 HA 0.01 0.06 0.55 -0.75 4.49 4.36 2kngA17 SER 95 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2kngA17 SER 95 HB3 0.01 0.19 -0.05 -0.04 3.93 4.04 2kngA17 THR 96 H 0.01 0.10 0.19 -0.55 8.28 8.03 2kngA17 THR 96 HA 0.01 0.18 0.53 -0.75 4.39 4.35 2kngA17 THR 96 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2kngA17 THR 96 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 2kngA17 ARG 97 H 0.00 -0.20 -0.14 -0.55 8.46 7.58 2kngA17 ARG 97 HA 0.00 0.22 0.78 -0.75 4.34 4.58 2kngA17 ARG 97 HB2 0.00 0.03 -0.21 -0.04 1.90 1.68 2kngA17 ARG 97 HB3 0.00 -0.07 0.01 -0.04 1.80 1.69 2kngA17 ARG 97 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 2kngA17 ARG 97 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.52 2kngA17 ARG 97 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 2kngA17 ARG 97 HD3 0.00 0.04 0.13 -0.04 3.22 3.35 2kngA17 GLY 98 H 0.00 -0.19 0.05 -0.55 8.43 7.75 2kngA17 GLY 98 HA2 0.00 0.12 0.48 -0.51 4.01 4.09 2kngA17 GLY 98 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 2kngA17 ARG 99 H 0.00 0.05 0.13 -0.55 8.46 8.09 2kngA17 ARG 99 HA -0.00 0.12 0.54 -0.75 4.34 4.25 2kngA17 ARG 99 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 2kngA17 ARG 99 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 2kngA17 ARG 99 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 2kngA17 ARG 99 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 2kngA17 ARG 99 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 2kngA17 ARG 99 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 2kngA17 ILE 100 H -0.00 0.09 0.14 -0.55 8.25 7.92 2kngA17 ILE 100 HA 0.02 0.15 0.64 -0.75 4.18 4.23 2kngA17 ILE 100 HB -0.02 -0.08 0.03 -0.04 1.89 1.78 2kngA17 ILE 100 HG12 0.00 0.10 -0.05 -0.04 1.49 1.50 2kngA17 ILE 100 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.17 2kngA17 ILE 100 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 2kngA17 ILE 100 HD13 -0.05 0.03 -0.10 -0.04 0.88 0.72 2kngA17 PRO 101 HA 0.02 0.09 0.50 -0.51 4.44 4.55 2kngA17 PRO 101 HB2 0.05 -0.14 0.07 -0.04 2.28 2.22 2kngA17 PRO 101 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2kngA17 PRO 101 HG2 0.05 0.22 0.12 -0.04 2.03 2.38 2kngA17 PRO 101 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2kngA17 PRO 101 HD2 0.05 0.11 0.25 -0.04 3.68 4.05 2kngA17 PRO 101 HD3 0.03 0.16 0.31 -0.04 3.65 4.11 2kngA17 ALA 102 H 0.02 0.23 0.20 -0.55 8.40 8.30 2kngA17 ALA 102 HA 0.02 0.09 0.33 -0.75 4.34 4.02 2kngA17 ALA 102 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2kngA17 ASP 103 H 0.03 0.11 -0.14 -0.55 8.40 7.85 2kngA17 ASP 103 HA 0.04 0.10 0.41 -0.75 4.63 4.42 2kngA17 ASP 103 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2kngA17 ASP 103 HB3 0.06 0.01 0.04 -0.04 2.70 2.76 2kngA17 VAL 104 H 0.05 0.23 -0.33 -0.55 8.24 7.64 2kngA17 VAL 104 HA 0.06 0.09 0.52 -0.75 4.13 4.05 2kngA17 VAL 104 HB 0.07 0.10 0.07 -0.04 2.12 2.32 2kngA17 VAL 104 HG13 0.20 0.02 -0.08 -0.04 0.97 1.07 2kngA17 VAL 104 HG23 0.14 0.04 0.01 -0.04 0.95 1.10 2kngA17 ILE 105 H 0.02 0.40 -0.09 -0.55 8.25 8.02 2kngA17 ILE 105 HA -0.11 0.03 0.51 -0.75 4.18 3.86 2kngA17 ILE 105 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2kngA17 ILE 105 HG12 -0.07 -0.04 -0.04 -0.04 1.49 1.30 2kngA17 ILE 105 HG13 -0.04 0.00 -0.12 -0.04 1.21 1.01 2kngA17 ILE 105 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.91 2kngA17 ILE 105 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.60 2kngA17 ASP 106 H 0.04 0.67 -0.07 -0.55 8.40 8.49 2kngA17 ASP 106 HA 0.11 0.01 0.45 -0.75 4.63 4.45 2kngA17 ASP 106 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 2kngA17 ASP 106 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 2kngA17 ALA 107 H 0.02 0.52 -0.14 -0.55 8.40 8.25 2kngA17 ALA 107 HA 0.04 0.01 0.40 -0.75 4.34 4.03 2kngA17 ALA 107 HB3 0.08 0.05 0.14 -0.04 1.41 1.63 2kngA17 TYR 108 H -0.27 0.59 -0.18 -0.55 8.29 7.88 2kngA17 TYR 108 HA -1.91 0.04 0.46 -0.75 4.56 2.39 2kngA17 TYR 108 HB2 -1.34 0.01 0.12 -0.04 3.06 1.81 2kngA17 TYR 108 HB3 -0.67 0.11 0.23 -0.04 2.98 2.61 2kngA17 TYR 108 HD2 -1.51 0.04 -0.02 -0.04 7.15 5.62 2kngA17 TYR 108 HE2 -0.40 -0.00 -0.07 -0.04 6.85 6.34 2kngA17 HIS 109 H -0.19 0.59 -0.05 -0.55 8.41 8.21 2kngA17 HIS 109 HA -0.37 -0.01 0.39 -0.75 4.63 3.88 2kngA17 HIS 109 HB2 -0.08 0.07 0.16 -0.04 3.26 3.38 2kngA17 HIS 109 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.06 2kngA17 HIS 109 HD2 -0.00 0.00 -0.18 -0.04 6.97 6.75 2kngA17 HIS 109 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.70 2kngA17 ALA 110 H -0.07 0.65 -0.15 -0.55 8.40 8.28 2kngA17 ALA 110 HA -0.06 -0.03 0.49 -0.75 4.34 3.98 2kngA17 ALA 110 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2kngA17 ALA 111 H -0.14 0.49 -0.09 -0.55 8.40 8.11 2kngA17 ALA 111 HA -0.05 0.04 0.37 -0.75 4.34 3.95 2kngA17 ALA 111 HB3 0.12 0.01 0.12 -0.04 1.41 1.62 2kngA17 THR 112 H -0.41 0.47 -0.10 -0.55 8.28 7.69 2kngA17 THR 112 HA -0.08 0.07 0.56 -0.75 4.39 4.18 2kngA17 THR 112 HB -0.19 -0.06 0.04 -0.04 4.32 4.07 2kngA17 THR 112 HG23 -0.77 0.01 -0.02 -0.04 1.22 0.40 2kngA17 LEU 113 H -0.17 0.50 -0.07 -0.55 8.37 8.09 2kngA17 LEU 113 HA -0.02 0.03 0.55 -0.75 4.35 4.15 2kngA17 LEU 113 HB2 -0.05 -0.07 0.08 -0.04 1.64 1.56 2kngA17 LEU 113 HB3 -0.08 0.08 0.18 -0.04 1.64 1.78 2kngA17 LEU 113 HG -0.04 0.00 -0.21 -0.04 1.64 1.35 2kngA17 LEU 113 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2kngA17 LEU 113 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 2kngA17 GLU 114 H -0.23 0.53 0.11 -0.55 8.60 8.46 2kngA17 GLU 114 HA -0.17 0.00 0.59 -0.75 4.29 3.97 2kngA17 GLU 114 HB2 -0.13 0.16 0.16 -0.04 2.09 2.23 2kngA17 GLU 114 HB3 -0.08 -0.05 -0.04 -0.04 1.99 1.78 2kngA17 GLU 114 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.24 2kngA17 GLU 114 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.25 2kngA17 HIS 115 H -0.34 0.23 0.23 -0.55 8.41 7.98 2kngA17 HIS 115 HA -0.16 0.11 0.71 -0.75 4.63 4.54 2kngA17 HIS 115 HB2 -0.30 -0.00 0.00 -0.04 3.26 2.92 2kngA17 HIS 115 HB3 -0.10 -0.07 0.05 -0.04 3.20 3.04 2kngA17 HIS 115 HD2 -0.10 0.05 -0.17 -0.04 6.97 6.71 2kngA17 HIS 115 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.67 2kngA17 HIS 116 H -0.02 0.16 0.13 -0.55 8.41 8.14 2kngA17 HIS 116 HA -0.15 0.03 0.32 -0.75 4.63 4.08 2kngA17 HIS 116 HB2 -0.07 -0.01 0.17 -0.04 3.26 3.31 2kngA17 HIS 116 HB3 -0.06 -0.01 0.06 -0.04 3.20 3.15 2kngA17 HIS 116 HD2 -0.06 -0.02 -0.12 -0.04 6.97 6.73 2kngA17 HIS 116 HE1 -0.08 -0.04 0.00 -0.04 7.75 7.60 2kngA17 HIS 117 H -0.22 0.14 -0.23 -0.55 8.41 7.56 2kngA17 HIS 117 HA -0.20 0.12 0.74 -0.75 4.63 4.53 2kngA17 HIS 117 HB2 -0.12 0.00 -0.05 -0.04 3.26 3.05 2kngA17 HIS 117 HB3 -0.06 -0.06 0.08 -0.04 3.20 3.12 2kngA17 HIS 117 HD2 0.03 0.02 0.12 -0.04 6.97 7.10 2kngA17 HIS 117 HE1 -0.08 -0.03 0.02 -0.04 7.75 7.61 2kngA17 HIS 118 H 0.09 0.15 0.11 -0.55 8.41 8.22 2kngA17 HIS 118 HA 0.08 0.19 0.71 -0.75 4.63 4.85 2kngA17 HIS 118 HB2 0.08 0.00 0.03 -0.04 3.26 3.33 2kngA17 HIS 118 HB3 0.06 0.01 0.12 -0.04 3.20 3.36 2kngA17 HIS 118 HD2 0.09 0.02 -0.07 -0.04 6.97 6.96 2kngA17 HIS 118 HE1 0.06 -0.01 -0.10 -0.04 7.75 7.66 2kngA17 HIS 119 H 0.12 0.18 0.01 -0.55 8.41 8.18 2kngA17 HIS 119 HA -0.01 0.11 0.68 -0.75 4.63 4.65 2kngA17 HIS 119 HB2 -0.03 -0.01 -0.19 -0.04 3.26 2.99 2kngA17 HIS 119 HB3 -0.10 0.02 -0.03 -0.04 3.20 3.04 2kngA17 HIS 119 HD2 -0.07 0.02 0.03 -0.04 6.97 6.90 2kngA17 HIS 119 HE1 -0.53 -0.03 -0.01 -0.04 7.75 7.14 2kngA17 HIS 120 H -0.66 0.11 0.03 -0.55 8.41 7.34 2kngA17 HIS 120 HA -0.01 0.17 0.41 -0.75 4.63 4.44 2kngA17 HIS 120 HB2 -0.04 0.03 0.05 -0.04 3.26 3.27 2kngA17 HIS 120 HB3 -0.10 0.03 0.03 -0.04 3.20 3.12 2kngA17 HIS 120 HD2 -0.28 0.02 0.04 -0.04 6.97 6.71 2kngA17 HIS 120 HE1 0.05 0.01 0.00 -0.04 7.75 7.77