============================================================================= 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 -4.617 -26.828 0.999 -99.200 -91.000 TRP6 21 1.020 -5.944 -27.900 -0.691 -99.200 -91.000 HIS 27 0.900 -7.647 -33.085 -0.191 -99.200 -91.000 TYR 43 0.840 -3.819 -22.729 -2.324 -99.200 -91.000 HIS 44 0.900 -6.813 -19.970 -5.868 -99.200 -91.000 HIS 50 0.900 -11.382 -17.396 5.650 -99.200 -91.000 HIS 51 0.900 -18.876 -22.392 3.856 -99.200 -91.000 HIS 52 0.900 -11.975 -24.561 5.317 -99.200 -91.000 HIS 53 0.900 -13.356 -30.630 9.720 -99.200 -91.000 HIS 54 0.900 -20.119 -24.519 12.035 -99.200 -91.000 HIS 55 0.900 -18.721 -30.656 16.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA5 SER 66 HA -0.00 -0.11 0.20 -0.75 4.49 3.83 2kngA5 SER 66 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 2kngA5 SER 66 HB3 0.00 0.01 0.03 -0.04 3.93 3.92 2kngA5 GLY 67 H -0.00 0.02 0.08 -0.55 8.43 7.98 2kngA5 GLY 67 HA2 -0.00 0.05 0.50 -0.51 4.01 4.05 2kngA5 GLY 67 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.82 2kngA5 SER 68 H -0.00 0.04 0.15 -0.55 8.46 8.10 2kngA5 SER 68 HA 0.00 0.15 0.54 -0.75 4.49 4.43 2kngA5 SER 68 HB2 0.00 -0.00 0.09 -0.04 3.95 3.99 2kngA5 SER 68 HB3 0.00 0.04 0.09 -0.04 3.93 4.03 2kngA5 GLY 69 H 0.01 0.29 0.16 -0.55 8.43 8.34 2kngA5 GLY 69 HA2 0.01 0.02 0.32 -0.51 4.01 3.86 2kngA5 GLY 69 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 2kngA5 ARG 70 H 0.02 0.11 0.07 -0.55 8.46 8.10 2kngA5 ARG 70 HA 0.02 0.11 0.52 -0.75 4.34 4.24 2kngA5 ARG 70 HB2 0.04 0.05 0.06 -0.04 1.90 2.01 2kngA5 ARG 70 HB3 0.02 -0.05 0.01 -0.04 1.80 1.75 2kngA5 ARG 70 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.52 2kngA5 ARG 70 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 2kngA5 ARG 70 HD2 0.04 0.06 -0.03 -0.04 3.22 3.26 2kngA5 ARG 70 HD3 0.02 -0.10 -0.06 -0.04 3.22 3.04 2kngA5 GLY 71 H 0.02 0.14 0.16 -0.55 8.43 8.21 2kngA5 GLY 71 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2kngA5 GLY 71 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 2kngA5 ARG 72 H 0.01 0.14 0.22 -0.55 8.46 8.28 2kngA5 ARG 72 HA 0.01 0.20 0.64 -0.75 4.34 4.44 2kngA5 ARG 72 HB2 0.00 -0.02 0.13 -0.04 1.90 1.98 2kngA5 ARG 72 HB3 0.00 0.05 0.18 -0.04 1.80 1.99 2kngA5 ARG 72 HG2 0.00 0.07 -0.02 -0.04 1.67 1.69 2kngA5 ARG 72 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.54 2kngA5 ARG 72 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 2kngA5 ARG 72 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2kngA5 GLY 73 H 0.01 0.42 -0.42 -0.55 8.43 7.88 2kngA5 GLY 73 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 2kngA5 GLY 73 HA3 0.00 0.16 0.50 -0.51 4.01 4.16 2kngA5 ALA 74 H 0.01 0.10 -0.19 -0.55 8.40 7.78 2kngA5 ALA 74 HA 0.00 0.11 0.58 -0.75 4.34 4.28 2kngA5 ALA 74 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 2kngA5 ILE 75 H 0.00 0.26 0.12 -0.55 8.25 8.09 2kngA5 ILE 75 HA 0.00 0.13 0.82 -0.75 4.18 4.38 2kngA5 ILE 75 HB 0.00 0.06 0.02 -0.04 1.89 1.93 2kngA5 ILE 75 HG12 0.01 0.03 -0.48 -0.04 1.49 1.01 2kngA5 ILE 75 HG13 0.01 -0.00 -0.13 -0.04 1.21 1.04 2kngA5 ILE 75 HG23 -0.01 -0.05 -0.18 -0.04 0.93 0.66 2kngA5 ILE 75 HD13 0.01 0.02 -0.15 -0.04 0.88 0.72 2kngA5 ASP 76 H -0.00 0.21 0.08 -0.55 8.40 8.14 2kngA5 ASP 76 HA -0.00 0.21 0.86 -0.75 4.63 4.94 2kngA5 ASP 76 HB2 -0.00 0.07 0.04 -0.04 2.71 2.78 2kngA5 ASP 76 HB3 -0.00 0.01 0.21 -0.04 2.70 2.88 2kngA5 ARG 77 H -0.01 0.31 -0.12 -0.55 8.46 8.08 2kngA5 ARG 77 HA -0.02 -0.00 0.30 -0.75 4.34 3.86 2kngA5 ARG 77 HB2 -0.01 0.19 -0.22 -0.04 1.90 1.82 2kngA5 ARG 77 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 2kngA5 ARG 77 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2kngA5 ARG 77 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.52 2kngA5 ARG 77 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 2kngA5 ARG 77 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 2kngA5 GLU 78 H -0.01 0.39 -0.51 -0.55 8.60 7.92 2kngA5 GLU 78 HA -0.01 0.12 0.32 -0.75 4.29 3.97 2kngA5 GLU 78 HB2 -0.00 0.12 0.11 -0.04 2.09 2.28 2kngA5 GLU 78 HB3 -0.00 -0.10 0.06 -0.04 1.99 1.91 2kngA5 GLU 78 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.16 2kngA5 GLU 78 HG3 0.00 0.05 0.04 -0.04 2.34 2.40 2kngA5 GLN 79 H -0.02 0.05 -0.20 -0.55 8.47 7.76 2kngA5 GLN 79 HA -0.07 0.14 0.40 -0.75 4.36 4.08 2kngA5 GLN 79 HB2 -0.01 0.02 0.03 -0.04 2.15 2.14 2kngA5 GLN 79 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.89 2kngA5 GLN 79 HG2 -0.00 0.03 -0.06 -0.04 2.40 2.33 2kngA5 GLN 79 HG3 -0.13 0.01 -0.21 -0.04 2.39 2.02 2kngA5 GLN 79 HE21 -0.42 -0.09 0.09 -0.04 6.97 6.51 2kngA5 GLN 79 HE22 -0.08 0.08 -0.02 -0.04 7.69 7.63 2kngA5 SER 80 H -0.05 0.02 -0.30 -0.55 8.46 7.57 2kngA5 SER 80 HA -0.11 0.06 0.44 -0.75 4.49 4.12 2kngA5 SER 80 HB2 -0.03 0.08 0.16 -0.04 3.95 4.11 2kngA5 SER 80 HB3 -0.03 0.06 0.05 -0.04 3.93 3.96 2kngA5 ALA 81 H -0.04 0.66 -0.03 -0.55 8.40 8.45 2kngA5 ALA 81 HA -0.02 0.04 0.42 -0.75 4.34 4.03 2kngA5 ALA 81 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2kngA5 ALA 82 H -0.05 0.50 -0.14 -0.55 8.40 8.17 2kngA5 ALA 82 HA 0.02 0.02 0.41 -0.75 4.34 4.03 2kngA5 ALA 82 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2kngA5 ILE 83 H -0.23 0.43 -0.22 -0.55 8.25 7.68 2kngA5 ILE 83 HA -0.29 0.04 0.49 -0.75 4.18 3.66 2kngA5 ILE 83 HB -0.21 0.07 0.17 -0.04 1.89 1.88 2kngA5 ILE 83 HG12 -1.59 -0.01 0.02 -0.04 1.49 -0.13 2kngA5 ILE 83 HG13 -0.99 0.10 0.04 -0.04 1.21 0.33 2kngA5 ILE 83 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2kngA5 ILE 83 HD13 -0.35 -0.05 -0.07 -0.04 0.88 0.37 2kngA5 ARG 84 H -0.03 0.58 -0.06 -0.55 8.46 8.41 2kngA5 ARG 84 HA 0.05 0.00 0.44 -0.75 4.34 4.08 2kngA5 ARG 84 HB2 0.00 0.00 0.08 -0.04 1.90 1.95 2kngA5 ARG 84 HB3 0.00 0.06 0.17 -0.04 1.80 1.99 2kngA5 ARG 84 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 2kngA5 ARG 84 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.61 2kngA5 ARG 84 HD2 0.00 0.04 -0.04 -0.04 3.22 3.17 2kngA5 ARG 84 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2kngA5 GLU 85 H 0.03 0.68 -0.02 -0.55 8.60 8.75 2kngA5 GLU 85 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2kngA5 GLU 85 HB2 0.06 0.07 0.15 -0.04 2.09 2.33 2kngA5 GLU 85 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 2kngA5 GLU 85 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2kngA5 GLU 85 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 2kngA5 TRP 86 H 0.25 0.61 -0.11 -0.55 7.97 8.17 2kngA5 TRP 86 HA 0.01 0.01 0.39 -0.75 4.62 4.27 2kngA5 TRP 86 HB2 0.13 0.01 0.12 -0.04 3.23 3.45 2kngA5 TRP 86 HB3 0.07 0.06 0.21 -0.04 3.23 3.53 2kngA5 TRP 86 HD1 0.03 -0.01 -0.01 -0.04 7.22 7.19 2kngA5 TRP 86 HE1 -0.07 0.03 -0.05 -0.04 10.20 10.07 2kngA5 TRP 86 HE3 0.10 0.11 -0.03 -0.04 7.59 7.73 2kngA5 TRP 86 HZ2 0.00 0.02 -0.07 -0.04 7.44 7.35 2kngA5 TRP 86 HZ3 0.15 -0.03 -0.04 -0.04 7.13 7.16 2kngA5 TRP 86 HH2 0.12 -0.05 -0.21 -0.04 7.19 7.01 2kngA5 ALA 87 H 0.27 0.62 -0.16 -0.55 8.40 8.59 2kngA5 ALA 87 HA -0.54 -0.03 0.32 -0.75 4.34 3.34 2kngA5 ALA 87 HB3 0.15 0.02 0.00 -0.04 1.41 1.54 2kngA5 ARG 88 H -0.06 0.60 -0.11 -0.55 8.46 8.35 2kngA5 ARG 88 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2kngA5 ARG 88 HB2 -0.03 0.03 0.11 -0.04 1.90 1.96 2kngA5 ARG 88 HB3 -0.05 0.07 0.18 -0.04 1.80 1.95 2kngA5 ARG 88 HG2 -0.06 0.01 -0.12 -0.04 1.67 1.46 2kngA5 ARG 88 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 2kngA5 ARG 88 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 2kngA5 ARG 88 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2kngA5 ARG 89 H -0.15 0.65 -0.06 -0.55 8.46 8.34 2kngA5 ARG 89 HA -0.14 -0.01 0.41 -0.75 4.34 3.85 2kngA5 ARG 89 HB2 -0.17 0.10 0.15 -0.04 1.90 1.93 2kngA5 ARG 89 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.62 2kngA5 ARG 89 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.55 2kngA5 ARG 89 HG3 -0.06 0.06 0.06 -0.04 1.67 1.69 2kngA5 ARG 89 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.06 2kngA5 ARG 89 HD3 0.02 -0.00 -0.15 -0.04 3.22 3.04 2kngA5 ASN 90 H -0.55 0.44 -0.28 -0.55 8.53 7.59 2kngA5 ASN 90 HA -0.45 0.09 0.69 -0.75 4.76 4.33 2kngA5 ASN 90 HB2 -1.41 0.07 0.10 -0.04 2.88 1.60 2kngA5 ASN 90 HB3 -1.26 -0.08 0.12 -0.04 2.79 1.53 2kngA5 ASN 90 HD21 -1.31 0.53 0.07 -0.04 7.03 6.28 2kngA5 ASN 90 HD22 -0.60 -0.08 -0.05 -0.04 7.74 6.97 2kngA5 GLY 91 H -0.31 0.38 -0.35 -0.55 8.43 7.61 2kngA5 GLY 91 HA2 -0.13 0.04 0.32 -0.51 4.01 3.72 2kngA5 GLY 91 HA3 -0.14 -0.02 0.40 -0.51 4.01 3.74 2kngA5 HIS 92 H -0.30 0.55 -0.13 -0.55 8.41 7.98 2kngA5 HIS 92 HA -0.08 0.03 0.61 -0.75 4.63 4.45 2kngA5 HIS 92 HB2 -0.19 -0.03 0.01 -0.04 3.26 3.01 2kngA5 HIS 92 HB3 -0.05 -0.06 0.02 -0.04 3.20 3.07 2kngA5 HIS 92 HD2 -0.68 -0.06 -0.05 -0.04 6.97 6.13 2kngA5 HIS 92 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 2kngA5 ASN 93 H 0.05 0.08 0.13 -0.55 8.53 8.24 2kngA5 ASN 93 HA 0.02 0.09 0.47 -0.75 4.76 4.59 2kngA5 ASN 93 HB2 0.02 0.05 0.10 -0.04 2.88 3.00 2kngA5 ASN 93 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 2kngA5 ASN 93 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 2kngA5 ASN 93 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2kngA5 VAL 94 H 0.02 0.26 0.16 -0.55 8.24 8.13 2kngA5 VAL 94 HA 0.04 -0.02 0.54 -0.75 4.13 3.93 2kngA5 VAL 94 HB 0.07 0.09 -0.16 -0.04 2.12 2.08 2kngA5 VAL 94 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 2kngA5 VAL 94 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 2kngA5 SER 95 H 0.02 0.07 0.11 -0.55 8.46 8.12 2kngA5 SER 95 HA 0.01 -0.02 0.41 -0.75 4.49 4.13 2kngA5 SER 95 HB2 0.01 0.02 -0.03 -0.04 3.95 3.92 2kngA5 SER 95 HB3 0.01 0.14 0.03 -0.04 3.93 4.07 2kngA5 THR 96 H 0.00 0.09 0.21 -0.55 8.28 8.03 2kngA5 THR 96 HA 0.00 0.15 0.57 -0.75 4.39 4.35 2kngA5 THR 96 HB -0.00 0.00 0.08 -0.04 4.32 4.37 2kngA5 THR 96 HG23 -0.00 0.02 0.03 -0.04 1.22 1.24 2kngA5 ARG 97 H 0.00 0.07 -0.01 -0.55 8.46 7.97 2kngA5 ARG 97 HA 0.00 0.14 0.65 -0.75 4.34 4.37 2kngA5 ARG 97 HB2 0.00 -0.03 0.00 -0.04 1.90 1.83 2kngA5 ARG 97 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 2kngA5 ARG 97 HG2 0.00 -0.04 -0.32 -0.04 1.67 1.26 2kngA5 ARG 97 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 2kngA5 ARG 97 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2kngA5 ARG 97 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 2kngA5 GLY 98 H 0.00 0.09 0.08 -0.55 8.43 8.06 2kngA5 GLY 98 HA2 0.00 0.01 0.30 -0.51 4.01 3.80 2kngA5 GLY 98 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 2kngA5 ARG 99 H 0.00 0.07 0.13 -0.55 8.46 8.11 2kngA5 ARG 99 HA -0.00 0.03 0.49 -0.75 4.34 4.11 2kngA5 ARG 99 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 2kngA5 ARG 99 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 2kngA5 ARG 99 HG2 0.00 0.21 -0.01 -0.04 1.67 1.83 2kngA5 ARG 99 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 2kngA5 ARG 99 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2kngA5 ARG 99 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.18 2kngA5 ILE 100 H -0.00 0.04 0.13 -0.55 8.25 7.87 2kngA5 ILE 100 HA 0.01 0.12 0.52 -0.75 4.18 4.08 2kngA5 ILE 100 HB -0.01 -0.08 0.08 -0.04 1.89 1.84 2kngA5 ILE 100 HG12 0.01 0.09 0.01 -0.04 1.49 1.55 2kngA5 ILE 100 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.17 2kngA5 ILE 100 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2kngA5 ILE 100 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 2kngA5 PRO 101 HA 0.02 0.11 0.46 -0.51 4.44 4.52 2kngA5 PRO 101 HB2 0.03 -0.13 0.07 -0.04 2.28 2.21 2kngA5 PRO 101 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2kngA5 PRO 101 HG2 0.03 0.09 0.09 -0.04 2.03 2.20 2kngA5 PRO 101 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 2kngA5 PRO 101 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 2kngA5 PRO 101 HD3 0.02 0.15 0.30 -0.04 3.65 4.08 2kngA5 ALA 102 H 0.02 0.23 0.21 -0.55 8.40 8.30 2kngA5 ALA 102 HA 0.03 0.09 0.34 -0.75 4.34 4.04 2kngA5 ALA 102 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2kngA5 ASP 103 H 0.03 0.10 -0.18 -0.55 8.40 7.79 2kngA5 ASP 103 HA 0.03 0.10 0.43 -0.75 4.63 4.44 2kngA5 ASP 103 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2kngA5 ASP 103 HB3 0.02 0.08 0.02 -0.04 2.70 2.79 2kngA5 VAL 104 H 0.05 0.26 -0.27 -0.55 8.24 7.73 2kngA5 VAL 104 HA 0.16 0.11 0.55 -0.75 4.13 4.19 2kngA5 VAL 104 HB 0.09 0.05 0.08 -0.04 2.12 2.30 2kngA5 VAL 104 HG13 0.28 0.01 -0.03 -0.04 0.97 1.20 2kngA5 VAL 104 HG23 0.07 0.00 0.06 -0.04 0.95 1.05 2kngA5 ILE 105 H 0.04 0.38 -0.09 -0.55 8.25 8.04 2kngA5 ILE 105 HA -0.06 0.04 0.50 -0.75 4.18 3.91 2kngA5 ILE 105 HB 0.05 0.04 0.14 -0.04 1.89 2.08 2kngA5 ILE 105 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.34 2kngA5 ILE 105 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.04 2kngA5 ILE 105 HG23 0.12 -0.00 -0.08 -0.04 0.93 0.93 2kngA5 ILE 105 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2kngA5 ASP 106 H 0.06 0.66 -0.08 -0.55 8.40 8.50 2kngA5 ASP 106 HA 0.12 0.01 0.43 -0.75 4.63 4.44 2kngA5 ASP 106 HB2 0.05 0.01 0.11 -0.04 2.71 2.83 2kngA5 ASP 106 HB3 0.04 0.09 0.16 -0.04 2.70 2.95 2kngA5 ALA 107 H 0.06 0.51 -0.15 -0.55 8.40 8.27 2kngA5 ALA 107 HA 0.05 0.00 0.39 -0.75 4.34 4.02 2kngA5 ALA 107 HB3 0.24 0.05 0.15 -0.04 1.41 1.81 2kngA5 TYR 108 H -0.18 0.60 -0.18 -0.55 8.29 7.98 2kngA5 TYR 108 HA -2.18 0.04 0.44 -0.75 4.56 2.10 2kngA5 TYR 108 HB2 -0.91 0.02 0.12 -0.04 3.06 2.25 2kngA5 TYR 108 HB3 -0.55 0.11 0.22 -0.04 2.98 2.72 2kngA5 TYR 108 HD2 -1.20 0.04 -0.03 -0.04 7.15 5.91 2kngA5 TYR 108 HE2 -0.34 -0.01 -0.09 -0.04 6.85 6.37 2kngA5 HIS 109 H -0.15 0.57 -0.07 -0.55 8.41 8.22 2kngA5 HIS 109 HA -0.35 -0.02 0.36 -0.75 4.63 3.87 2kngA5 HIS 109 HB2 -0.06 0.08 0.16 -0.04 3.26 3.41 2kngA5 HIS 109 HB3 -0.08 -0.04 0.03 -0.04 3.20 3.07 2kngA5 HIS 109 HD2 0.02 0.01 -0.17 -0.04 6.97 6.79 2kngA5 HIS 109 HE1 0.07 -0.04 -0.04 -0.04 7.75 7.69 2kngA5 ALA 110 H -0.07 0.66 -0.14 -0.55 8.40 8.30 2kngA5 ALA 110 HA -0.04 -0.04 0.49 -0.75 4.34 4.00 2kngA5 ALA 110 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2kngA5 ALA 111 H -0.25 0.52 -0.08 -0.55 8.40 8.03 2kngA5 ALA 111 HA -0.38 0.02 0.35 -0.75 4.34 3.57 2kngA5 ALA 111 HB3 -0.15 0.01 0.10 -0.04 1.41 1.34 2kngA5 THR 112 H -0.49 0.51 -0.11 -0.55 8.28 7.64 2kngA5 THR 112 HA -0.25 0.07 0.46 -0.75 4.39 3.92 2kngA5 THR 112 HB -0.25 -0.06 0.02 -0.04 4.32 3.98 2kngA5 THR 112 HG23 -0.86 0.01 -0.03 -0.04 1.22 0.30 2kngA5 LEU 113 H -0.12 0.50 -0.12 -0.55 8.37 8.09 2kngA5 LEU 113 HA 0.08 0.04 0.60 -0.75 4.35 4.31 2kngA5 LEU 113 HB2 0.00 -0.05 0.09 -0.04 1.64 1.65 2kngA5 LEU 113 HB3 -0.00 0.08 0.21 -0.04 1.64 1.88 2kngA5 LEU 113 HG 0.06 -0.02 -0.19 -0.04 1.64 1.44 2kngA5 LEU 113 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2kngA5 LEU 113 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2kngA5 GLU 114 H -0.01 0.55 0.08 -0.55 8.60 8.67 2kngA5 GLU 114 HA 0.14 -0.03 0.43 -0.75 4.29 4.08 2kngA5 GLU 114 HB2 -0.06 0.17 0.22 -0.04 2.09 2.37 2kngA5 GLU 114 HB3 -0.18 -0.12 0.06 -0.04 1.99 1.70 2kngA5 GLU 114 HG2 0.12 -0.02 -0.00 -0.04 2.34 2.39 2kngA5 GLU 114 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 2kngA5 HIS 115 H 0.30 0.25 0.28 -0.55 8.41 8.69 2kngA5 HIS 115 HA 0.01 0.19 0.32 -0.75 4.63 4.40 2kngA5 HIS 115 HB2 0.04 -0.05 0.14 -0.04 3.26 3.35 2kngA5 HIS 115 HB3 0.01 -0.02 0.13 -0.04 3.20 3.28 2kngA5 HIS 115 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 2kngA5 HIS 115 HE1 0.00 0.06 0.10 -0.04 7.75 7.86 2kngA5 HIS 116 H 0.09 0.01 -0.38 -0.55 8.41 7.58 2kngA5 HIS 116 HA 0.03 0.13 0.55 -0.75 4.63 4.59 2kngA5 HIS 116 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.30 2kngA5 HIS 116 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 2kngA5 HIS 116 HD2 0.06 -0.04 -0.02 -0.04 6.97 6.92 2kngA5 HIS 116 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.68 2kngA5 HIS 117 H -0.16 0.29 -0.31 -0.55 8.41 7.69 2kngA5 HIS 117 HA -0.05 -0.05 0.40 -0.75 4.63 4.17 2kngA5 HIS 117 HB2 0.01 -0.08 0.07 -0.04 3.26 3.22 2kngA5 HIS 117 HB3 -0.16 0.04 0.09 -0.04 3.20 3.13 2kngA5 HIS 117 HD2 0.08 -0.05 -0.24 -0.04 6.97 6.72 2kngA5 HIS 117 HE1 -0.13 0.07 0.01 -0.04 7.75 7.66 2kngA5 HIS 118 H 0.23 0.06 0.15 -0.55 8.41 8.31 2kngA5 HIS 118 HA 0.11 0.01 0.34 -0.75 4.63 4.33 2kngA5 HIS 118 HB2 0.19 -0.05 -0.03 -0.04 3.26 3.33 2kngA5 HIS 118 HB3 0.08 0.11 0.01 -0.04 3.20 3.37 2kngA5 HIS 118 HD2 0.07 -0.02 0.03 -0.04 6.97 7.01 2kngA5 HIS 118 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2kngA5 HIS 119 H 0.17 0.03 -0.13 -0.55 8.41 7.93 2kngA5 HIS 119 HA 0.04 0.07 0.49 -0.75 4.63 4.48 2kngA5 HIS 119 HB2 0.07 0.22 0.05 -0.04 3.26 3.56 2kngA5 HIS 119 HB3 0.04 -0.05 0.05 -0.04 3.20 3.20 2kngA5 HIS 119 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.76 2kngA5 HIS 119 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2kngA5 HIS 120 H -0.70 0.08 0.07 -0.55 8.41 7.32 2kngA5 HIS 120 HA -0.17 0.16 0.45 -0.75 4.63 4.31 2kngA5 HIS 120 HB2 -0.15 0.12 -0.17 -0.04 3.26 3.02 2kngA5 HIS 120 HB3 -0.16 0.01 0.03 -0.04 3.20 3.04 2kngA5 HIS 120 HD2 -0.08 0.03 0.02 -0.04 6.97 6.90 2kngA5 HIS 120 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67