============================================================================= 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 -4.649 -26.832 0.986 -99.200 -91.000 TRP6 21 1.020 -5.984 -27.891 -0.706 -99.200 -91.000 HIS 27 0.900 -7.528 -33.223 -0.734 -99.200 -91.000 TYR 43 0.840 -4.008 -22.674 -2.210 -99.200 -91.000 HIS 44 0.900 -6.706 -20.066 -5.737 -99.200 -91.000 HIS 50 0.900 -19.376 -15.884 -1.583 -99.200 -91.000 HIS 51 0.900 -19.096 -16.997 3.746 -99.200 -91.000 HIS 52 0.900 -9.240 -15.881 4.984 -99.200 -91.000 HIS 53 0.900 -13.270 -12.440 -0.117 -99.200 -91.000 HIS 54 0.900 -9.640 -9.363 5.342 -99.200 -91.000 HIS 55 0.900 -3.892 -13.057 0.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA6 SER 66 HA 0.00 -0.05 0.20 -0.75 4.49 3.89 2kngA6 SER 66 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.88 2kngA6 SER 66 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2kngA6 GLY 67 H 0.00 0.23 0.15 -0.55 8.43 8.26 2kngA6 GLY 67 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2kngA6 GLY 67 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 2kngA6 SER 68 H 0.00 0.16 0.14 -0.55 8.46 8.22 2kngA6 SER 68 HA 0.00 0.05 0.33 -0.75 4.49 4.12 2kngA6 SER 68 HB2 0.00 0.11 -0.05 -0.04 3.95 3.97 2kngA6 SER 68 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2kngA6 GLY 69 H 0.00 -0.04 -0.37 -0.55 8.43 7.47 2kngA6 GLY 69 HA2 0.00 0.08 0.55 -0.51 4.01 4.13 2kngA6 GLY 69 HA3 0.00 -0.02 0.22 -0.51 4.01 3.70 2kngA6 ARG 70 H 0.00 0.05 0.10 -0.55 8.46 8.05 2kngA6 ARG 70 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 2kngA6 ARG 70 HB2 0.00 0.15 -0.03 -0.04 1.90 1.99 2kngA6 ARG 70 HB3 0.00 0.01 0.12 -0.04 1.80 1.89 2kngA6 ARG 70 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2kngA6 ARG 70 HG3 0.00 -0.07 -0.15 -0.04 1.67 1.41 2kngA6 ARG 70 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2kngA6 ARG 70 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.13 2kngA6 GLY 71 H 0.00 0.06 0.11 -0.55 8.43 8.05 2kngA6 GLY 71 HA2 0.00 0.09 0.59 -0.51 4.01 4.18 2kngA6 GLY 71 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2kngA6 ARG 72 H 0.00 0.13 0.12 -0.55 8.46 8.16 2kngA6 ARG 72 HA 0.00 0.05 0.32 -0.75 4.34 3.96 2kngA6 ARG 72 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 2kngA6 ARG 72 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 2kngA6 ARG 72 HG2 0.00 0.02 -0.15 -0.04 1.67 1.50 2kngA6 ARG 72 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 2kngA6 ARG 72 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2kngA6 ARG 72 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 2kngA6 GLY 73 H 0.00 0.17 0.22 -0.55 8.43 8.27 2kngA6 GLY 73 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2kngA6 GLY 73 HA3 0.00 0.03 0.39 -0.51 4.01 3.93 2kngA6 ALA 74 H 0.00 0.47 -0.40 -0.55 8.40 7.93 2kngA6 ALA 74 HA 0.00 0.06 0.30 -0.75 4.34 3.95 2kngA6 ALA 74 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.26 2kngA6 ILE 75 H -0.00 0.19 0.18 -0.55 8.25 8.07 2kngA6 ILE 75 HA -0.00 0.15 0.82 -0.75 4.18 4.39 2kngA6 ILE 75 HB -0.00 -0.01 0.03 -0.04 1.89 1.86 2kngA6 ILE 75 HG12 -0.00 0.06 -0.17 -0.04 1.49 1.34 2kngA6 ILE 75 HG13 -0.00 0.15 -0.21 -0.04 1.21 1.11 2kngA6 ILE 75 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.65 2kngA6 ILE 75 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 2kngA6 ASP 76 H -0.00 0.14 0.12 -0.55 8.40 8.11 2kngA6 ASP 76 HA -0.00 0.21 0.75 -0.75 4.63 4.83 2kngA6 ASP 76 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.80 2kngA6 ASP 76 HB3 -0.00 0.05 0.06 -0.04 2.70 2.76 2kngA6 ARG 77 H -0.01 0.12 0.08 -0.55 8.46 8.10 2kngA6 ARG 77 HA -0.01 0.18 0.67 -0.75 4.34 4.43 2kngA6 ARG 77 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 2kngA6 ARG 77 HB3 -0.01 -0.01 0.20 -0.04 1.80 1.94 2kngA6 ARG 77 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 2kngA6 ARG 77 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 2kngA6 ARG 77 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 2kngA6 ARG 77 HD3 -0.00 -0.00 0.04 -0.04 3.22 3.21 2kngA6 GLU 78 H -0.01 0.50 -0.82 -0.55 8.60 7.72 2kngA6 GLU 78 HA -0.01 0.05 0.19 -0.75 4.29 3.76 2kngA6 GLU 78 HB2 -0.01 0.09 -0.18 -0.04 2.09 1.96 2kngA6 GLU 78 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 2kngA6 GLU 78 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2kngA6 GLU 78 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2kngA6 GLN 79 H -0.03 0.14 -0.24 -0.55 8.47 7.80 2kngA6 GLN 79 HA -0.08 0.11 0.45 -0.75 4.36 4.09 2kngA6 GLN 79 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.09 2kngA6 GLN 79 HB3 -0.07 0.05 0.02 -0.04 2.02 1.97 2kngA6 GLN 79 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 2kngA6 GLN 79 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.34 2kngA6 GLN 79 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2kngA6 GLN 79 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2kngA6 SER 80 H -0.04 0.26 -0.28 -0.55 8.46 7.85 2kngA6 SER 80 HA -0.08 0.03 0.43 -0.75 4.49 4.12 2kngA6 SER 80 HB2 -0.02 0.16 0.15 -0.04 3.95 4.20 2kngA6 SER 80 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 2kngA6 ALA 81 H -0.03 0.21 -0.13 -0.55 8.40 7.91 2kngA6 ALA 81 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2kngA6 ALA 81 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 2kngA6 ALA 82 H -0.05 0.51 -0.16 -0.55 8.40 8.16 2kngA6 ALA 82 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2kngA6 ALA 82 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 2kngA6 ILE 83 H -0.20 0.57 -0.09 -0.55 8.25 7.98 2kngA6 ILE 83 HA -0.26 0.02 0.46 -0.75 4.18 3.65 2kngA6 ILE 83 HB -0.19 0.06 0.15 -0.04 1.89 1.86 2kngA6 ILE 83 HG12 -1.77 -0.02 0.02 -0.04 1.49 -0.32 2kngA6 ILE 83 HG13 -0.81 0.11 0.06 -0.04 1.21 0.53 2kngA6 ILE 83 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2kngA6 ILE 83 HD13 -0.35 -0.04 -0.04 -0.04 0.88 0.41 2kngA6 ARG 84 H -0.02 0.64 -0.10 -0.55 8.46 8.43 2kngA6 ARG 84 HA 0.06 -0.01 0.43 -0.75 4.34 4.06 2kngA6 ARG 84 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 2kngA6 ARG 84 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 2kngA6 ARG 84 HG2 0.01 -0.06 -0.19 -0.04 1.67 1.40 2kngA6 ARG 84 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2kngA6 ARG 84 HD2 0.01 -0.01 0.07 -0.04 3.22 3.24 2kngA6 ARG 84 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 2kngA6 GLU 85 H 0.04 0.61 -0.09 -0.55 8.60 8.61 2kngA6 GLU 85 HA 0.02 0.01 0.39 -0.75 4.29 3.96 2kngA6 GLU 85 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 2kngA6 GLU 85 HB3 0.07 0.06 0.16 -0.04 1.99 2.23 2kngA6 GLU 85 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 2kngA6 GLU 85 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 2kngA6 TRP 86 H 0.25 0.65 -0.06 -0.55 7.97 8.25 2kngA6 TRP 86 HA 0.02 0.00 0.39 -0.75 4.62 4.28 2kngA6 TRP 86 HB2 0.13 0.01 0.11 -0.04 3.23 3.44 2kngA6 TRP 86 HB3 0.05 0.06 0.19 -0.04 3.23 3.48 2kngA6 TRP 86 HD1 0.10 -0.00 -0.00 -0.04 7.22 7.27 2kngA6 TRP 86 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 2kngA6 TRP 86 HE3 0.12 0.11 -0.07 -0.04 7.59 7.70 2kngA6 TRP 86 HZ2 0.11 0.02 -0.07 -0.04 7.44 7.46 2kngA6 TRP 86 HZ3 0.21 -0.02 -0.05 -0.04 7.13 7.23 2kngA6 TRP 86 HH2 0.21 -0.05 -0.23 -0.04 7.19 7.08 2kngA6 ALA 87 H 0.29 0.65 -0.17 -0.55 8.40 8.62 2kngA6 ALA 87 HA -0.43 -0.03 0.34 -0.75 4.34 3.46 2kngA6 ALA 87 HB3 0.19 0.02 0.00 -0.04 1.41 1.58 2kngA6 ARG 88 H -0.04 0.60 -0.14 -0.55 8.46 8.34 2kngA6 ARG 88 HA -0.08 0.03 0.42 -0.75 4.34 3.95 2kngA6 ARG 88 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 2kngA6 ARG 88 HB3 -0.04 0.07 0.17 -0.04 1.80 1.96 2kngA6 ARG 88 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.61 2kngA6 ARG 88 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.56 2kngA6 ARG 88 HD2 -0.03 -0.00 -0.08 -0.04 3.22 3.07 2kngA6 ARG 88 HD3 -0.06 0.02 -0.25 -0.04 3.22 2.89 2kngA6 ARG 89 H -0.14 0.69 -0.02 -0.55 8.46 8.44 2kngA6 ARG 89 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 2kngA6 ARG 89 HB2 -0.20 0.11 0.17 -0.04 1.90 1.94 2kngA6 ARG 89 HB3 -0.14 -0.06 0.04 -0.04 1.80 1.60 2kngA6 ARG 89 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 2kngA6 ARG 89 HG3 -0.04 0.10 0.05 -0.04 1.67 1.74 2kngA6 ARG 89 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 2kngA6 ARG 89 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2kngA6 ASN 90 H -0.54 0.45 -0.30 -0.55 8.53 7.59 2kngA6 ASN 90 HA -0.43 0.08 0.65 -0.75 4.76 4.30 2kngA6 ASN 90 HB2 -1.40 0.07 0.09 -0.04 2.88 1.60 2kngA6 ASN 90 HB3 -1.26 -0.08 0.12 -0.04 2.79 1.52 2kngA6 ASN 90 HD21 -1.42 0.55 0.07 -0.04 7.03 6.19 2kngA6 ASN 90 HD22 -0.74 -0.08 -0.04 -0.04 7.74 6.84 2kngA6 GLY 91 H -0.28 0.41 -0.36 -0.55 8.43 7.65 2kngA6 GLY 91 HA2 -0.11 0.03 0.32 -0.51 4.01 3.74 2kngA6 GLY 91 HA3 -0.12 -0.02 0.40 -0.51 4.01 3.75 2kngA6 HIS 92 H -0.25 0.56 -0.13 -0.55 8.41 8.05 2kngA6 HIS 92 HA -0.05 0.04 0.60 -0.75 4.63 4.46 2kngA6 HIS 92 HB2 -0.12 -0.02 -0.00 -0.04 3.26 3.08 2kngA6 HIS 92 HB3 -0.01 -0.07 0.01 -0.04 3.20 3.08 2kngA6 HIS 92 HD2 -0.37 -0.06 -0.05 -0.04 6.97 6.45 2kngA6 HIS 92 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.61 2kngA6 ASN 93 H 0.07 0.08 0.12 -0.55 8.53 8.25 2kngA6 ASN 93 HA 0.03 0.08 0.42 -0.75 4.76 4.54 2kngA6 ASN 93 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2kngA6 ASN 93 HB3 0.03 -0.05 0.14 -0.04 2.79 2.87 2kngA6 ASN 93 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2kngA6 ASN 93 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2kngA6 VAL 94 H 0.03 0.28 0.19 -0.55 8.24 8.19 2kngA6 VAL 94 HA 0.04 0.00 0.53 -0.75 4.13 3.94 2kngA6 VAL 94 HB 0.07 0.05 -0.26 -0.04 2.12 1.95 2kngA6 VAL 94 HG13 0.03 0.06 -0.13 -0.04 0.97 0.89 2kngA6 VAL 94 HG23 0.05 0.02 0.00 -0.04 0.95 0.99 2kngA6 SER 95 H 0.02 0.16 0.07 -0.55 8.46 8.16 2kngA6 SER 95 HA 0.01 0.06 0.60 -0.75 4.49 4.41 2kngA6 SER 95 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2kngA6 SER 95 HB3 0.01 0.21 -0.17 -0.04 3.93 3.94 2kngA6 THR 96 H 0.01 0.07 0.17 -0.55 8.28 7.98 2kngA6 THR 96 HA 0.00 0.18 0.54 -0.75 4.39 4.36 2kngA6 THR 96 HB 0.00 0.04 0.03 -0.04 4.32 4.36 2kngA6 THR 96 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 2kngA6 ARG 97 H 0.00 -0.14 0.02 -0.55 8.46 7.79 2kngA6 ARG 97 HA 0.00 0.21 0.74 -0.75 4.34 4.54 2kngA6 ARG 97 HB2 0.00 0.02 -0.19 -0.04 1.90 1.70 2kngA6 ARG 97 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 2kngA6 ARG 97 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 2kngA6 ARG 97 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 2kngA6 ARG 97 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2kngA6 ARG 97 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2kngA6 GLY 98 H 0.01 -0.17 0.03 -0.55 8.43 7.75 2kngA6 GLY 98 HA2 0.00 0.12 0.48 -0.51 4.01 4.10 2kngA6 GLY 98 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2kngA6 ARG 99 H 0.01 0.06 0.12 -0.55 8.46 8.10 2kngA6 ARG 99 HA 0.01 0.09 0.46 -0.75 4.34 4.14 2kngA6 ARG 99 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 2kngA6 ARG 99 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 2kngA6 ARG 99 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2kngA6 ARG 99 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2kngA6 ARG 99 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2kngA6 ARG 99 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2kngA6 ILE 100 H 0.01 0.12 0.15 -0.55 8.25 7.98 2kngA6 ILE 100 HA 0.03 0.16 0.76 -0.75 4.18 4.37 2kngA6 ILE 100 HB 0.01 -0.06 0.06 -0.04 1.89 1.85 2kngA6 ILE 100 HG12 0.02 0.07 -0.11 -0.04 1.49 1.43 2kngA6 ILE 100 HG13 0.00 -0.03 -0.06 -0.04 1.21 1.09 2kngA6 ILE 100 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 2kngA6 ILE 100 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2kngA6 PRO 101 HA 0.03 0.10 0.51 -0.51 4.44 4.56 2kngA6 PRO 101 HB2 0.04 -0.14 0.07 -0.04 2.28 2.21 2kngA6 PRO 101 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2kngA6 PRO 101 HG2 0.04 0.14 0.09 -0.04 2.03 2.25 2kngA6 PRO 101 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 2kngA6 PRO 101 HD2 0.05 0.12 0.24 -0.04 3.68 4.06 2kngA6 PRO 101 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 2kngA6 ALA 102 H 0.03 0.22 0.21 -0.55 8.40 8.31 2kngA6 ALA 102 HA 0.04 0.09 0.35 -0.75 4.34 4.07 2kngA6 ALA 102 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2kngA6 ASP 103 H 0.04 0.10 -0.18 -0.55 8.40 7.80 2kngA6 ASP 103 HA 0.04 0.10 0.43 -0.75 4.63 4.45 2kngA6 ASP 103 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 2kngA6 ASP 103 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 2kngA6 VAL 104 H 0.07 0.25 -0.28 -0.55 8.24 7.72 2kngA6 VAL 104 HA 0.18 0.10 0.53 -0.75 4.13 4.18 2kngA6 VAL 104 HB 0.11 0.08 0.09 -0.04 2.12 2.35 2kngA6 VAL 104 HG13 0.34 0.02 -0.06 -0.04 0.97 1.23 2kngA6 VAL 104 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 2kngA6 ILE 105 H 0.07 0.38 -0.09 -0.55 8.25 8.06 2kngA6 ILE 105 HA -0.03 0.05 0.51 -0.75 4.18 3.96 2kngA6 ILE 105 HB 0.06 0.03 0.15 -0.04 1.89 2.09 2kngA6 ILE 105 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 2kngA6 ILE 105 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.07 2kngA6 ILE 105 HG23 0.14 0.00 -0.08 -0.04 0.93 0.95 2kngA6 ILE 105 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 2kngA6 ASP 106 H 0.08 0.66 -0.08 -0.55 8.40 8.51 2kngA6 ASP 106 HA 0.14 0.01 0.46 -0.75 4.63 4.49 2kngA6 ASP 106 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 2kngA6 ASP 106 HB3 0.06 0.09 0.16 -0.04 2.70 2.97 2kngA6 ALA 107 H 0.08 0.52 -0.15 -0.55 8.40 8.30 2kngA6 ALA 107 HA 0.10 0.00 0.38 -0.75 4.34 4.07 2kngA6 ALA 107 HB3 0.28 0.05 0.15 -0.04 1.41 1.85 2kngA6 TYR 108 H -0.15 0.59 -0.19 -0.55 8.29 7.99 2kngA6 TYR 108 HA -2.12 0.03 0.45 -0.75 4.56 2.17 2kngA6 TYR 108 HB2 -1.04 0.01 0.12 -0.04 3.06 2.11 2kngA6 TYR 108 HB3 -0.56 0.12 0.23 -0.04 2.98 2.73 2kngA6 TYR 108 HD2 -1.35 0.03 -0.01 -0.04 7.15 5.78 2kngA6 TYR 108 HE2 -0.34 -0.00 -0.07 -0.04 6.85 6.40 2kngA6 HIS 109 H -0.15 0.57 -0.05 -0.55 8.41 8.23 2kngA6 HIS 109 HA -0.37 -0.00 0.36 -0.75 4.63 3.87 2kngA6 HIS 109 HB2 -0.04 0.08 0.18 -0.04 3.26 3.43 2kngA6 HIS 109 HB3 -0.07 -0.04 0.05 -0.04 3.20 3.10 2kngA6 HIS 109 HD2 0.05 0.00 -0.16 -0.04 6.97 6.81 2kngA6 HIS 109 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.77 2kngA6 ALA 110 H -0.03 0.68 -0.13 -0.55 8.40 8.36 2kngA6 ALA 110 HA 0.00 -0.07 0.52 -0.75 4.34 4.04 2kngA6 ALA 110 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2kngA6 ALA 111 H -0.12 0.53 -0.09 -0.55 8.40 8.18 2kngA6 ALA 111 HA 0.05 0.02 0.45 -0.75 4.34 4.10 2kngA6 ALA 111 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 2kngA6 THR 112 H -0.40 0.54 -0.02 -0.55 8.28 7.86 2kngA6 THR 112 HA -0.13 0.08 0.50 -0.75 4.39 4.08 2kngA6 THR 112 HB -0.16 -0.02 0.04 -0.04 4.32 4.13 2kngA6 THR 112 HG23 -0.77 0.01 -0.02 -0.04 1.22 0.41 2kngA6 LEU 113 H -0.10 0.44 -0.06 -0.55 8.37 8.10 2kngA6 LEU 113 HA -0.12 0.32 0.82 -0.75 4.35 4.62 2kngA6 LEU 113 HB2 -0.06 0.01 0.15 -0.04 1.64 1.70 2kngA6 LEU 113 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.41 2kngA6 LEU 113 HG -0.03 0.01 0.02 -0.04 1.64 1.60 2kngA6 LEU 113 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.81 2kngA6 LEU 113 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 2kngA6 GLU 114 H -0.02 0.40 0.09 -0.55 8.60 8.52 2kngA6 GLU 114 HA 0.06 0.08 0.42 -0.75 4.29 4.10 2kngA6 GLU 114 HB2 0.02 0.19 -0.05 -0.04 2.09 2.21 2kngA6 GLU 114 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 2kngA6 GLU 114 HG2 0.13 -0.08 0.17 -0.04 2.34 2.52 2kngA6 GLU 114 HG3 0.07 0.03 0.10 -0.04 2.34 2.49 2kngA6 HIS 115 H 0.02 0.07 -0.34 -0.55 8.41 7.62 2kngA6 HIS 115 HA -0.07 -0.02 0.26 -0.75 4.63 4.05 2kngA6 HIS 115 HB2 -0.08 -0.06 -0.06 -0.04 3.26 3.03 2kngA6 HIS 115 HB3 -0.26 0.14 0.06 -0.04 3.20 3.10 2kngA6 HIS 115 HD2 -0.67 0.03 -0.09 -0.04 6.97 6.19 2kngA6 HIS 115 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 2kngA6 HIS 116 H 0.10 0.47 -0.63 -0.55 8.41 7.81 2kngA6 HIS 116 HA 0.02 0.06 0.52 -0.75 4.63 4.48 2kngA6 HIS 116 HB2 0.03 0.06 0.07 -0.04 3.26 3.38 2kngA6 HIS 116 HB3 0.04 -0.07 0.07 -0.04 3.20 3.20 2kngA6 HIS 116 HD2 0.09 -0.03 0.00 -0.04 6.97 6.98 2kngA6 HIS 116 HE1 0.06 -0.04 0.02 -0.04 7.75 7.74 2kngA6 HIS 117 H -0.12 0.65 0.07 -0.55 8.41 8.47 2kngA6 HIS 117 HA -0.15 0.00 0.75 -0.75 4.63 4.48 2kngA6 HIS 117 HB2 -0.07 -0.06 -0.01 -0.04 3.26 3.09 2kngA6 HIS 117 HB3 -0.16 0.17 0.15 -0.04 3.20 3.31 2kngA6 HIS 117 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 2kngA6 HIS 117 HE1 -0.03 -0.01 0.06 -0.04 7.75 7.72 2kngA6 HIS 118 H -0.58 0.14 0.13 -0.55 8.41 7.56 2kngA6 HIS 118 HA -0.43 0.17 0.70 -0.75 4.63 4.32 2kngA6 HIS 118 HB2 -0.50 -0.00 0.02 -0.04 3.26 2.73 2kngA6 HIS 118 HB3 -0.33 -0.04 0.13 -0.04 3.20 2.92 2kngA6 HIS 118 HD2 -0.20 0.08 -0.30 -0.04 6.97 6.50 2kngA6 HIS 118 HE1 -0.21 -0.08 -0.09 -0.04 7.75 7.32 2kngA6 HIS 119 H -1.00 0.25 0.05 -0.55 8.41 7.16 2kngA6 HIS 119 HA -0.28 0.13 0.78 -0.75 4.63 4.51 2kngA6 HIS 119 HB2 -0.17 0.04 0.01 -0.04 3.26 3.10 2kngA6 HIS 119 HB3 -0.09 -0.06 0.07 -0.04 3.20 3.08 2kngA6 HIS 119 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 2kngA6 HIS 119 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2kngA6 HIS 120 H 0.05 0.09 0.05 -0.55 8.41 8.06 2kngA6 HIS 120 HA 0.07 0.23 0.56 -0.75 4.63 4.74 2kngA6 HIS 120 HB2 0.03 -0.00 0.03 -0.04 3.26 3.28 2kngA6 HIS 120 HB3 0.04 0.02 0.04 -0.04 3.20 3.25 2kngA6 HIS 120 HD2 0.04 0.04 -0.02 -0.04 6.97 6.98 2kngA6 HIS 120 HE1 0.00 -0.01 -0.12 -0.04 7.75 7.58