============================================================================= 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 -4.506 -26.843 1.205 -99.200 -91.000 TRP6 21 1.020 -6.051 -27.705 -0.422 -99.200 -91.000 HIS 27 0.900 -7.618 -32.752 -0.619 -99.200 -91.000 TYR 43 0.840 -3.952 -22.823 -2.306 -99.200 -91.000 HIS 44 0.900 -7.376 -20.659 -6.854 -99.200 -91.000 HIS 50 0.900 -11.931 -16.791 7.716 -99.200 -91.000 HIS 51 0.900 -19.901 -18.244 7.627 -99.200 -91.000 HIS 52 0.900 -13.432 -23.821 4.567 -99.200 -91.000 HIS 53 0.900 -19.299 -26.376 10.413 -99.200 -91.000 HIS 54 0.900 -17.199 -29.979 10.745 -99.200 -91.000 HIS 55 0.900 -21.891 -31.358 3.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA7 SER 66 HA 0.00 -0.09 0.21 -0.75 4.49 3.86 2kngA7 SER 66 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 2kngA7 SER 66 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2kngA7 GLY 67 H 0.00 0.08 0.10 -0.55 8.43 8.06 2kngA7 GLY 67 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 2kngA7 GLY 67 HA3 0.00 -0.03 0.32 -0.51 4.01 3.79 2kngA7 SER 68 H 0.00 0.14 -0.13 -0.55 8.46 7.92 2kngA7 SER 68 HA 0.00 0.15 0.57 -0.75 4.49 4.46 2kngA7 SER 68 HB2 0.00 0.04 -0.15 -0.04 3.95 3.80 2kngA7 SER 68 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 2kngA7 GLY 69 H 0.00 0.27 0.17 -0.55 8.43 8.33 2kngA7 GLY 69 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2kngA7 GLY 69 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 2kngA7 ARG 70 H 0.00 0.22 0.17 -0.55 8.46 8.30 2kngA7 ARG 70 HA 0.00 0.14 0.80 -0.75 4.34 4.53 2kngA7 ARG 70 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 2kngA7 ARG 70 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 2kngA7 ARG 70 HG2 0.00 0.08 -0.02 -0.04 1.67 1.69 2kngA7 ARG 70 HG3 0.00 -0.08 -0.34 -0.04 1.67 1.22 2kngA7 ARG 70 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 2kngA7 ARG 70 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2kngA7 GLY 71 H 0.00 0.24 0.17 -0.55 8.43 8.30 2kngA7 GLY 71 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2kngA7 GLY 71 HA3 0.01 0.14 0.40 -0.51 4.01 4.04 2kngA7 ARG 72 H 0.01 0.25 0.17 -0.55 8.46 8.33 2kngA7 ARG 72 HA 0.00 0.12 0.70 -0.75 4.34 4.41 2kngA7 ARG 72 HB2 0.00 -0.09 0.09 -0.04 1.90 1.87 2kngA7 ARG 72 HB3 0.01 0.09 -0.09 -0.04 1.80 1.77 2kngA7 ARG 72 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 2kngA7 ARG 72 HG3 0.01 0.07 -0.13 -0.04 1.67 1.57 2kngA7 ARG 72 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2kngA7 ARG 72 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 2kngA7 GLY 73 H 0.00 0.16 0.13 -0.55 8.43 8.18 2kngA7 GLY 73 HA2 0.00 0.14 0.54 -0.51 4.01 4.19 2kngA7 GLY 73 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2kngA7 ALA 74 H 0.00 -0.03 -0.17 -0.55 8.40 7.65 2kngA7 ALA 74 HA 0.00 0.06 0.46 -0.75 4.34 4.12 2kngA7 ALA 74 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2kngA7 ILE 75 H 0.00 0.09 0.14 -0.55 8.25 7.93 2kngA7 ILE 75 HA 0.00 0.05 0.51 -0.75 4.18 3.99 2kngA7 ILE 75 HB 0.00 0.02 0.09 -0.04 1.89 1.97 2kngA7 ILE 75 HG12 0.00 0.01 0.12 -0.04 1.49 1.58 2kngA7 ILE 75 HG13 0.00 0.01 0.05 -0.04 1.21 1.23 2kngA7 ILE 75 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.86 2kngA7 ILE 75 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 2kngA7 ASP 76 H 0.01 -0.02 0.20 -0.55 8.40 8.04 2kngA7 ASP 76 HA 0.02 0.22 0.76 -0.75 4.63 4.87 2kngA7 ASP 76 HB2 0.01 0.16 -0.22 -0.04 2.71 2.62 2kngA7 ASP 76 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 2kngA7 ARG 77 H 0.01 0.06 0.18 -0.55 8.46 8.15 2kngA7 ARG 77 HA 0.02 0.19 0.45 -0.75 4.34 4.24 2kngA7 ARG 77 HB2 0.01 0.03 0.10 -0.04 1.90 2.01 2kngA7 ARG 77 HB3 0.01 -0.03 0.09 -0.04 1.80 1.82 2kngA7 ARG 77 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 2kngA7 ARG 77 HG3 0.01 0.05 0.08 -0.04 1.67 1.77 2kngA7 ARG 77 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2kngA7 ARG 77 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2kngA7 GLU 78 H 0.01 -0.04 -0.15 -0.55 8.60 7.88 2kngA7 GLU 78 HA 0.00 0.11 0.44 -0.75 4.29 4.09 2kngA7 GLU 78 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2kngA7 GLU 78 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.90 2kngA7 GLU 78 HG2 -0.01 -0.26 -0.07 -0.04 2.34 1.96 2kngA7 GLU 78 HG3 -0.00 0.08 0.07 -0.04 2.34 2.45 2kngA7 GLN 79 H -0.00 0.19 0.18 -0.55 8.47 8.29 2kngA7 GLN 79 HA -0.03 0.16 0.28 -0.75 4.36 4.01 2kngA7 GLN 79 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 2kngA7 GLN 79 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 2kngA7 GLN 79 HG2 0.03 0.08 0.05 -0.04 2.40 2.51 2kngA7 GLN 79 HG3 0.01 -0.00 0.12 -0.04 2.39 2.48 2kngA7 GLN 79 HE21 0.10 0.02 0.00 -0.04 6.97 7.05 2kngA7 GLN 79 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 2kngA7 SER 80 H -0.03 0.08 -0.13 -0.55 8.46 7.83 2kngA7 SER 80 HA -0.07 0.08 0.39 -0.75 4.49 4.14 2kngA7 SER 80 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.88 2kngA7 SER 80 HB3 -0.02 0.10 0.01 -0.04 3.93 3.98 2kngA7 ALA 81 H -0.02 0.06 -0.34 -0.55 8.40 7.55 2kngA7 ALA 81 HA -0.01 0.07 0.39 -0.75 4.34 4.03 2kngA7 ALA 81 HB3 0.00 0.06 -0.11 -0.04 1.41 1.32 2kngA7 ALA 82 H -0.03 0.47 -0.19 -0.55 8.40 8.11 2kngA7 ALA 82 HA 0.04 0.06 0.39 -0.75 4.34 4.07 2kngA7 ALA 82 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 2kngA7 ILE 83 H -0.18 0.58 -0.14 -0.55 8.25 7.96 2kngA7 ILE 83 HA -0.29 0.04 0.44 -0.75 4.18 3.61 2kngA7 ILE 83 HB -0.20 0.05 0.12 -0.04 1.89 1.81 2kngA7 ILE 83 HG12 -1.72 -0.00 -0.02 -0.04 1.49 -0.29 2kngA7 ILE 83 HG13 -0.76 0.09 0.02 -0.04 1.21 0.52 2kngA7 ILE 83 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2kngA7 ILE 83 HD13 -0.32 -0.04 -0.07 -0.04 0.88 0.41 2kngA7 ARG 84 H -0.03 0.57 -0.10 -0.55 8.46 8.35 2kngA7 ARG 84 HA 0.04 -0.00 0.42 -0.75 4.34 4.04 2kngA7 ARG 84 HB2 0.00 0.06 0.18 -0.04 1.90 2.10 2kngA7 ARG 84 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 2kngA7 ARG 84 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 2kngA7 ARG 84 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 2kngA7 ARG 84 HD2 -0.01 -0.09 -0.14 -0.04 3.22 2.95 2kngA7 ARG 84 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 2kngA7 GLU 85 H 0.04 0.66 -0.11 -0.55 8.60 8.64 2kngA7 GLU 85 HA 0.03 -0.01 0.39 -0.75 4.29 3.95 2kngA7 GLU 85 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 2kngA7 GLU 85 HB3 0.08 0.09 0.15 -0.04 1.99 2.26 2kngA7 GLU 85 HG2 0.08 0.02 -0.18 -0.04 2.34 2.22 2kngA7 GLU 85 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2kngA7 TRP 86 H 0.26 0.65 -0.07 -0.55 7.97 8.26 2kngA7 TRP 86 HA 0.04 0.01 0.36 -0.75 4.62 4.28 2kngA7 TRP 86 HB2 0.15 0.03 0.11 -0.04 3.23 3.48 2kngA7 TRP 86 HB3 0.07 0.04 0.17 -0.04 3.23 3.46 2kngA7 TRP 86 HD1 0.12 -0.00 -0.02 -0.04 7.22 7.28 2kngA7 TRP 86 HE1 0.08 0.03 -0.06 -0.04 10.20 10.21 2kngA7 TRP 86 HE3 0.15 0.06 -0.10 -0.04 7.59 7.66 2kngA7 TRP 86 HZ2 0.10 0.02 -0.09 -0.04 7.44 7.44 2kngA7 TRP 86 HZ3 0.15 0.00 -0.05 -0.04 7.13 7.19 2kngA7 TRP 86 HH2 0.08 -0.05 -0.27 -0.04 7.19 6.92 2kngA7 ALA 87 H 0.28 0.64 -0.18 -0.55 8.40 8.59 2kngA7 ALA 87 HA -0.27 -0.04 0.33 -0.75 4.34 3.61 2kngA7 ALA 87 HB3 0.15 0.02 -0.03 -0.04 1.41 1.51 2kngA7 ARG 88 H -0.03 0.62 -0.10 -0.55 8.46 8.40 2kngA7 ARG 88 HA -0.08 0.02 0.39 -0.75 4.34 3.92 2kngA7 ARG 88 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 2kngA7 ARG 88 HB3 -0.03 0.06 0.17 -0.04 1.80 1.96 2kngA7 ARG 88 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.48 2kngA7 ARG 88 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 2kngA7 ARG 88 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2kngA7 ARG 88 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2kngA7 ARG 89 H -0.12 0.66 -0.07 -0.55 8.46 8.38 2kngA7 ARG 89 HA -0.12 0.00 0.44 -0.75 4.34 3.91 2kngA7 ARG 89 HB2 -0.12 0.10 0.11 -0.04 1.90 1.95 2kngA7 ARG 89 HB3 -0.10 -0.05 0.06 -0.04 1.80 1.66 2kngA7 ARG 89 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 2kngA7 ARG 89 HG3 -0.03 0.08 0.05 -0.04 1.67 1.73 2kngA7 ARG 89 HD2 0.04 0.00 -0.10 -0.04 3.22 3.12 2kngA7 ARG 89 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2kngA7 ASN 90 H -0.48 0.41 -0.29 -0.55 8.53 7.62 2kngA7 ASN 90 HA -0.41 0.11 0.73 -0.75 4.76 4.43 2kngA7 ASN 90 HB2 -1.32 0.07 0.08 -0.04 2.88 1.68 2kngA7 ASN 90 HB3 -1.07 -0.08 0.12 -0.04 2.79 1.71 2kngA7 ASN 90 HD21 -1.18 0.53 0.07 -0.04 7.03 6.41 2kngA7 ASN 90 HD22 -0.50 -0.08 -0.06 -0.04 7.74 7.06 2kngA7 GLY 91 H -0.30 0.33 -0.29 -0.55 8.43 7.62 2kngA7 GLY 91 HA2 -0.14 0.03 0.31 -0.51 4.01 3.70 2kngA7 GLY 91 HA3 -0.17 -0.01 0.39 -0.51 4.01 3.71 2kngA7 HIS 92 H -0.31 0.54 -0.10 -0.55 8.41 7.99 2kngA7 HIS 92 HA -0.07 0.05 0.62 -0.75 4.63 4.49 2kngA7 HIS 92 HB2 -0.14 -0.04 0.00 -0.04 3.26 3.05 2kngA7 HIS 92 HB3 -0.03 -0.09 0.02 -0.04 3.20 3.06 2kngA7 HIS 92 HD2 -0.90 -0.04 -0.08 -0.04 6.97 5.90 2kngA7 HIS 92 HE1 -0.10 -0.02 -0.02 -0.04 7.75 7.57 2kngA7 ASN 93 H 0.07 0.08 0.11 -0.55 8.53 8.25 2kngA7 ASN 93 HA 0.02 0.09 0.36 -0.75 4.76 4.48 2kngA7 ASN 93 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 2kngA7 ASN 93 HB3 0.02 -0.06 0.14 -0.04 2.79 2.85 2kngA7 ASN 93 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2kngA7 ASN 93 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2kngA7 VAL 94 H 0.02 0.31 0.21 -0.55 8.24 8.22 2kngA7 VAL 94 HA 0.02 -0.01 0.44 -0.75 4.13 3.83 2kngA7 VAL 94 HB 0.05 0.06 -0.06 -0.04 2.12 2.13 2kngA7 VAL 94 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2kngA7 VAL 94 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2kngA7 SER 95 H 0.01 0.16 0.13 -0.55 8.46 8.21 2kngA7 SER 95 HA 0.00 0.11 0.82 -0.75 4.49 4.66 2kngA7 SER 95 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 2kngA7 SER 95 HB3 0.00 0.22 0.10 -0.04 3.93 4.21 2kngA7 THR 96 H 0.00 0.13 0.16 -0.55 8.28 8.02 2kngA7 THR 96 HA 0.00 0.12 0.50 -0.75 4.39 4.26 2kngA7 THR 96 HB -0.00 -0.00 0.09 -0.04 4.32 4.37 2kngA7 THR 96 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2kngA7 ARG 97 H 0.00 -0.02 -0.24 -0.55 8.46 7.65 2kngA7 ARG 97 HA -0.00 0.15 0.74 -0.75 4.34 4.47 2kngA7 ARG 97 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2kngA7 ARG 97 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 2kngA7 ARG 97 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.64 2kngA7 ARG 97 HG3 -0.00 0.05 -0.28 -0.04 1.67 1.40 2kngA7 ARG 97 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2kngA7 ARG 97 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.17 2kngA7 GLY 98 H -0.00 0.06 0.10 -0.55 8.43 8.04 2kngA7 GLY 98 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.80 2kngA7 GLY 98 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2kngA7 ARG 99 H -0.00 0.05 0.14 -0.55 8.46 8.10 2kngA7 ARG 99 HA -0.00 0.06 0.60 -0.75 4.34 4.24 2kngA7 ARG 99 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 2kngA7 ARG 99 HB3 -0.00 0.05 0.06 -0.04 1.80 1.87 2kngA7 ARG 99 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 2kngA7 ARG 99 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 2kngA7 ARG 99 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2kngA7 ARG 99 HD3 0.00 0.02 0.02 -0.04 3.22 3.21 2kngA7 ILE 100 H -0.01 0.05 0.14 -0.55 8.25 7.88 2kngA7 ILE 100 HA 0.00 0.17 0.58 -0.75 4.18 4.18 2kngA7 ILE 100 HB -0.02 -0.08 0.07 -0.04 1.89 1.81 2kngA7 ILE 100 HG12 -0.01 0.12 -0.03 -0.04 1.49 1.54 2kngA7 ILE 100 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.12 2kngA7 ILE 100 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2kngA7 ILE 100 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 2kngA7 PRO 101 HA 0.00 0.08 0.50 -0.51 4.44 4.52 2kngA7 PRO 101 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 2kngA7 PRO 101 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 2kngA7 PRO 101 HG2 0.03 -0.05 0.20 -0.04 2.03 2.16 2kngA7 PRO 101 HG3 0.02 0.14 0.10 -0.04 2.03 2.24 2kngA7 PRO 101 HD2 0.01 0.11 0.29 -0.04 3.68 4.06 2kngA7 PRO 101 HD3 0.01 0.19 0.24 -0.04 3.65 4.06 2kngA7 ALA 102 H 0.00 0.22 0.20 -0.55 8.40 8.28 2kngA7 ALA 102 HA -0.01 0.08 0.30 -0.75 4.34 3.96 2kngA7 ALA 102 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2kngA7 ASP 103 H 0.01 0.09 -0.23 -0.55 8.40 7.73 2kngA7 ASP 103 HA 0.01 0.09 0.41 -0.75 4.63 4.39 2kngA7 ASP 103 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2kngA7 ASP 103 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 2kngA7 VAL 104 H 0.03 0.24 -0.18 -0.55 8.24 7.78 2kngA7 VAL 104 HA 0.12 0.10 0.54 -0.75 4.13 4.14 2kngA7 VAL 104 HB 0.07 0.05 0.09 -0.04 2.12 2.29 2kngA7 VAL 104 HG13 0.07 0.06 -0.04 -0.04 0.97 1.02 2kngA7 VAL 104 HG23 0.29 0.02 -0.05 -0.04 0.95 1.16 2kngA7 ILE 105 H -0.01 0.31 -0.16 -0.55 8.25 7.84 2kngA7 ILE 105 HA -0.18 0.05 0.49 -0.75 4.18 3.79 2kngA7 ILE 105 HB -0.07 0.05 0.12 -0.04 1.89 1.95 2kngA7 ILE 105 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.26 2kngA7 ILE 105 HG13 -0.07 -0.00 -0.10 -0.04 1.21 1.00 2kngA7 ILE 105 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.55 2kngA7 ILE 105 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.55 2kngA7 ASP 106 H -0.03 0.65 -0.07 -0.55 8.40 8.40 2kngA7 ASP 106 HA 0.04 0.01 0.42 -0.75 4.63 4.35 2kngA7 ASP 106 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2kngA7 ASP 106 HB3 0.01 0.10 0.18 -0.04 2.70 2.95 2kngA7 ALA 107 H 0.03 0.53 -0.10 -0.55 8.40 8.31 2kngA7 ALA 107 HA 0.04 0.01 0.41 -0.75 4.34 4.05 2kngA7 ALA 107 HB3 0.18 0.04 0.12 -0.04 1.41 1.70 2kngA7 TYR 108 H -0.05 0.54 -0.22 -0.55 8.29 8.01 2kngA7 TYR 108 HA -1.73 0.03 0.41 -0.75 4.56 2.51 2kngA7 TYR 108 HB2 -0.71 0.03 0.10 -0.04 3.06 2.45 2kngA7 TYR 108 HB3 -0.47 0.08 0.21 -0.04 2.98 2.77 2kngA7 TYR 108 HD2 -1.01 0.03 -0.06 -0.04 7.15 6.07 2kngA7 TYR 108 HE2 -0.15 -0.00 -0.08 -0.04 6.85 6.57 2kngA7 HIS 109 H -0.18 0.62 -0.09 -0.55 8.41 8.22 2kngA7 HIS 109 HA -0.28 -0.01 0.44 -0.75 4.63 4.03 2kngA7 HIS 109 HB2 -0.05 0.09 0.18 -0.04 3.26 3.45 2kngA7 HIS 109 HB3 -0.07 -0.05 0.04 -0.04 3.20 3.08 2kngA7 HIS 109 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.86 2kngA7 HIS 109 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 2kngA7 ALA 110 H -0.04 0.66 -0.08 -0.55 8.40 8.40 2kngA7 ALA 110 HA -0.04 -0.05 0.44 -0.75 4.34 3.94 2kngA7 ALA 110 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2kngA7 ALA 111 H -0.20 0.62 -0.06 -0.55 8.40 8.21 2kngA7 ALA 111 HA -0.40 0.02 0.27 -0.75 4.34 3.47 2kngA7 ALA 111 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 2kngA7 THR 112 H -0.39 0.49 -0.20 -0.55 8.28 7.64 2kngA7 THR 112 HA -0.13 0.09 0.50 -0.75 4.39 4.09 2kngA7 THR 112 HB -0.28 -0.07 0.01 -0.04 4.32 3.94 2kngA7 THR 112 HG23 -0.83 -0.01 -0.03 -0.04 1.22 0.31 2kngA7 LEU 113 H -0.11 0.56 -0.00 -0.55 8.37 8.26 2kngA7 LEU 113 HA -0.03 0.08 0.65 -0.75 4.35 4.30 2kngA7 LEU 113 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 2kngA7 LEU 113 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 2kngA7 LEU 113 HG -0.11 0.07 0.07 -0.04 1.64 1.63 2kngA7 LEU 113 HD13 -0.15 -0.03 -0.01 -0.04 0.93 0.70 2kngA7 LEU 113 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.70 2kngA7 GLU 114 H 0.01 0.47 0.03 -0.55 8.60 8.56 2kngA7 GLU 114 HA 0.09 0.03 0.59 -0.75 4.29 4.24 2kngA7 GLU 114 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 2kngA7 GLU 114 HB3 0.06 0.16 0.24 -0.04 1.99 2.41 2kngA7 GLU 114 HG2 0.14 -0.10 -0.01 -0.04 2.34 2.33 2kngA7 GLU 114 HG3 0.07 -0.01 0.03 -0.04 2.34 2.38 2kngA7 HIS 115 H 0.19 0.51 -0.02 -0.55 8.41 8.54 2kngA7 HIS 115 HA 0.07 0.14 0.20 -0.75 4.63 4.28 2kngA7 HIS 115 HB2 0.02 0.10 0.08 -0.04 3.26 3.42 2kngA7 HIS 115 HB3 0.03 -0.06 0.09 -0.04 3.20 3.22 2kngA7 HIS 115 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.77 2kngA7 HIS 115 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 2kngA7 HIS 116 H 0.19 0.00 -0.41 -0.55 8.41 7.66 2kngA7 HIS 116 HA -0.10 0.14 0.54 -0.75 4.63 4.44 2kngA7 HIS 116 HB2 0.03 -0.05 0.02 -0.04 3.26 3.23 2kngA7 HIS 116 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.14 2kngA7 HIS 116 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2kngA7 HIS 116 HE1 -0.06 -0.02 0.00 -0.04 7.75 7.63 2kngA7 HIS 117 H 0.14 0.50 -0.24 -0.55 8.41 8.27 2kngA7 HIS 117 HA 0.07 -0.06 0.42 -0.75 4.63 4.31 2kngA7 HIS 117 HB2 0.03 -0.09 0.07 -0.04 3.26 3.24 2kngA7 HIS 117 HB3 0.04 0.03 0.13 -0.04 3.20 3.35 2kngA7 HIS 117 HD2 0.03 -0.07 -0.26 -0.04 6.97 6.62 2kngA7 HIS 117 HE1 0.03 0.13 0.04 -0.04 7.75 7.90 2kngA7 HIS 118 H 0.15 0.15 0.23 -0.55 8.41 8.39 2kngA7 HIS 118 HA -0.13 0.13 0.64 -0.75 4.63 4.51 2kngA7 HIS 118 HB2 -0.11 0.15 -0.24 -0.04 3.26 3.03 2kngA7 HIS 118 HB3 -0.07 -0.01 -0.06 -0.04 3.20 3.02 2kngA7 HIS 118 HD2 -0.26 0.08 0.05 -0.04 6.97 6.80 2kngA7 HIS 118 HE1 -0.25 -0.03 -0.05 -0.04 7.75 7.37 2kngA7 HIS 119 H -1.25 0.18 0.06 -0.55 8.41 6.87 2kngA7 HIS 119 HA -0.25 0.08 0.56 -0.75 4.63 4.27 2kngA7 HIS 119 HB2 -0.12 -0.00 0.15 -0.04 3.26 3.25 2kngA7 HIS 119 HB3 -0.17 0.02 0.08 -0.04 3.20 3.10 2kngA7 HIS 119 HD2 -0.11 -0.02 0.11 -0.04 6.97 6.91 2kngA7 HIS 119 HE1 -0.09 0.01 0.03 -0.04 7.75 7.66 2kngA7 HIS 120 H -0.23 0.47 -0.06 -0.55 8.41 8.05 2kngA7 HIS 120 HA 0.09 0.05 0.12 -0.75 4.63 4.14 2kngA7 HIS 120 HB2 0.07 0.13 0.04 -0.04 3.26 3.46 2kngA7 HIS 120 HB3 0.06 -0.01 0.07 -0.04 3.20 3.28 2kngA7 HIS 120 HD2 0.05 0.00 0.04 -0.04 6.97 7.01 2kngA7 HIS 120 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72