============================================================================= 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 -4.672 -26.859 1.006 -99.200 -91.000 TRP6 21 1.020 -5.990 -27.918 -0.698 -99.200 -91.000 HIS 27 0.900 -7.649 -33.248 -0.773 -99.200 -91.000 TYR 43 0.840 -3.978 -22.708 -2.173 -99.200 -91.000 HIS 44 0.900 -7.230 -20.542 -6.535 -99.200 -91.000 HIS 50 0.900 -11.769 -23.360 7.598 -99.200 -91.000 HIS 51 0.900 -12.020 -16.209 4.642 -99.200 -91.000 HIS 52 0.900 -18.966 -16.553 1.474 -99.200 -91.000 HIS 53 0.900 -21.845 -22.460 2.258 -99.200 -91.000 HIS 54 0.900 -15.823 -24.697 8.723 -99.200 -91.000 HIS 55 0.900 -21.611 -24.254 11.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA1 SER 66 HA 0.00 -0.08 0.20 -0.75 4.49 3.86 2kngA1 SER 66 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2kngA1 SER 66 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 2kngA1 GLY 67 H 0.00 0.02 0.07 -0.55 8.43 7.97 2kngA1 GLY 67 HA2 0.00 -0.04 0.33 -0.51 4.01 3.78 2kngA1 GLY 67 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 2kngA1 SER 68 H 0.00 0.06 0.15 -0.55 8.46 8.12 2kngA1 SER 68 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2kngA1 SER 68 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2kngA1 SER 68 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2kngA1 GLY 69 H 0.00 0.18 0.21 -0.55 8.43 8.27 2kngA1 GLY 69 HA2 0.00 0.11 0.42 -0.51 4.01 4.03 2kngA1 GLY 69 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 2kngA1 ARG 70 H 0.00 0.24 0.15 -0.55 8.46 8.30 2kngA1 ARG 70 HA 0.00 0.10 0.40 -0.75 4.34 4.09 2kngA1 ARG 70 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 2kngA1 ARG 70 HB3 -0.00 0.03 0.14 -0.04 1.80 1.92 2kngA1 ARG 70 HG2 -0.00 -0.02 0.10 -0.04 1.67 1.71 2kngA1 ARG 70 HG3 -0.00 0.04 -0.11 -0.04 1.67 1.56 2kngA1 ARG 70 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 2kngA1 ARG 70 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 2kngA1 GLY 71 H 0.00 0.10 -0.30 -0.55 8.43 7.68 2kngA1 GLY 71 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 2kngA1 GLY 71 HA3 0.00 0.08 0.25 -0.51 4.01 3.82 2kngA1 ARG 72 H 0.00 0.26 -0.40 -0.55 8.46 7.78 2kngA1 ARG 72 HA 0.00 0.09 0.50 -0.75 4.34 4.17 2kngA1 ARG 72 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 2kngA1 ARG 72 HB3 0.00 -0.02 0.07 -0.04 1.80 1.82 2kngA1 ARG 72 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 2kngA1 ARG 72 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 2kngA1 ARG 72 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 2kngA1 ARG 72 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2kngA1 GLY 73 H -0.00 0.40 -0.21 -0.55 8.43 8.07 2kngA1 GLY 73 HA2 -0.00 0.04 0.28 -0.51 4.01 3.83 2kngA1 GLY 73 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 2kngA1 ALA 74 H 0.00 0.00 -0.35 -0.55 8.40 7.51 2kngA1 ALA 74 HA -0.00 0.06 0.51 -0.75 4.34 4.16 2kngA1 ALA 74 HB3 0.00 0.02 0.01 -0.04 1.41 1.39 2kngA1 ILE 75 H -0.00 0.14 0.18 -0.55 8.25 8.02 2kngA1 ILE 75 HA -0.00 0.17 0.74 -0.75 4.18 4.33 2kngA1 ILE 75 HB -0.00 -0.02 0.07 -0.04 1.89 1.89 2kngA1 ILE 75 HG12 -0.00 0.13 -0.05 -0.04 1.49 1.52 2kngA1 ILE 75 HG13 -0.00 -0.00 -0.01 -0.04 1.21 1.15 2kngA1 ILE 75 HG23 -0.00 -0.04 -0.10 -0.04 0.93 0.74 2kngA1 ILE 75 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.75 2kngA1 ASP 76 H -0.00 0.14 0.14 -0.55 8.40 8.13 2kngA1 ASP 76 HA 0.00 0.20 0.61 -0.75 4.63 4.69 2kngA1 ASP 76 HB2 0.00 0.06 0.07 -0.04 2.71 2.81 2kngA1 ASP 76 HB3 -0.00 -0.05 0.15 -0.04 2.70 2.76 2kngA1 ARG 77 H -0.00 0.09 0.03 -0.55 8.46 8.03 2kngA1 ARG 77 HA 0.00 0.22 0.72 -0.75 4.34 4.52 2kngA1 ARG 77 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 2kngA1 ARG 77 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 2kngA1 ARG 77 HG2 0.00 0.09 -0.04 -0.04 1.67 1.68 2kngA1 ARG 77 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 2kngA1 ARG 77 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 2kngA1 ARG 77 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2kngA1 GLU 78 H -0.00 0.39 -0.71 -0.55 8.60 7.73 2kngA1 GLU 78 HA -0.01 0.04 0.18 -0.75 4.29 3.75 2kngA1 GLU 78 HB2 -0.00 0.09 -0.08 -0.04 2.09 2.06 2kngA1 GLU 78 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.03 2kngA1 GLU 78 HG2 -0.00 0.00 0.04 -0.04 2.34 2.33 2kngA1 GLU 78 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 2kngA1 GLN 79 H -0.01 0.14 -0.46 -0.55 8.47 7.59 2kngA1 GLN 79 HA -0.03 0.06 0.48 -0.75 4.36 4.11 2kngA1 GLN 79 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.10 2kngA1 GLN 79 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 2kngA1 GLN 79 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.33 2kngA1 GLN 79 HG3 0.03 0.06 -0.00 -0.04 2.39 2.44 2kngA1 GLN 79 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 2kngA1 GLN 79 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 2kngA1 SER 80 H -0.04 0.45 -0.28 -0.55 8.46 8.04 2kngA1 SER 80 HA -0.08 0.02 0.43 -0.75 4.49 4.11 2kngA1 SER 80 HB2 -0.03 0.08 0.02 -0.04 3.95 3.98 2kngA1 SER 80 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 2kngA1 ALA 81 H -0.03 0.30 -0.15 -0.55 8.40 7.97 2kngA1 ALA 81 HA -0.01 0.10 0.35 -0.75 4.34 4.02 2kngA1 ALA 81 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2kngA1 ALA 82 H -0.05 0.17 -0.24 -0.55 8.40 7.74 2kngA1 ALA 82 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2kngA1 ALA 82 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2kngA1 ILE 83 H -0.19 0.55 -0.07 -0.55 8.25 7.99 2kngA1 ILE 83 HA -0.30 0.03 0.48 -0.75 4.18 3.63 2kngA1 ILE 83 HB -0.19 0.08 0.13 -0.04 1.89 1.86 2kngA1 ILE 83 HG12 -1.72 -0.01 -0.01 -0.04 1.49 -0.29 2kngA1 ILE 83 HG13 -0.60 0.12 0.00 -0.04 1.21 0.69 2kngA1 ILE 83 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.63 2kngA1 ILE 83 HD13 -0.28 -0.03 -0.06 -0.04 0.88 0.47 2kngA1 ARG 84 H -0.03 0.62 -0.08 -0.55 8.46 8.42 2kngA1 ARG 84 HA 0.04 0.00 0.42 -0.75 4.34 4.06 2kngA1 ARG 84 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 2kngA1 ARG 84 HB3 0.00 0.06 0.15 -0.04 1.80 1.97 2kngA1 ARG 84 HG2 0.00 -0.05 -0.17 -0.04 1.67 1.41 2kngA1 ARG 84 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 2kngA1 ARG 84 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 2kngA1 ARG 84 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 2kngA1 GLU 85 H 0.03 0.60 -0.10 -0.55 8.60 8.58 2kngA1 GLU 85 HA 0.01 0.02 0.40 -0.75 4.29 3.97 2kngA1 GLU 85 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 2kngA1 GLU 85 HB3 0.06 0.05 0.16 -0.04 1.99 2.21 2kngA1 GLU 85 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 2kngA1 GLU 85 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2kngA1 TRP 86 H 0.22 0.64 -0.07 -0.55 7.97 8.21 2kngA1 TRP 86 HA 0.00 0.00 0.39 -0.75 4.62 4.26 2kngA1 TRP 86 HB2 0.08 0.01 0.12 -0.04 3.23 3.39 2kngA1 TRP 86 HB3 -0.01 0.06 0.19 -0.04 3.23 3.43 2kngA1 TRP 86 HD1 0.09 -0.00 -0.00 -0.04 7.22 7.26 2kngA1 TRP 86 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 2kngA1 TRP 86 HE3 0.08 0.11 -0.07 -0.04 7.59 7.67 2kngA1 TRP 86 HZ2 0.10 0.01 -0.07 -0.04 7.44 7.44 2kngA1 TRP 86 HZ3 0.17 -0.02 -0.05 -0.04 7.13 7.19 2kngA1 TRP 86 HH2 0.19 -0.04 -0.22 -0.04 7.19 7.07 2kngA1 ALA 87 H 0.25 0.62 -0.20 -0.55 8.40 8.53 2kngA1 ALA 87 HA -0.46 -0.03 0.34 -0.75 4.34 3.44 2kngA1 ALA 87 HB3 0.16 0.02 0.00 -0.04 1.41 1.55 2kngA1 ARG 88 H -0.06 0.58 -0.12 -0.55 8.46 8.31 2kngA1 ARG 88 HA -0.10 0.03 0.42 -0.75 4.34 3.94 2kngA1 ARG 88 HB2 -0.04 0.03 0.10 -0.04 1.90 1.96 2kngA1 ARG 88 HB3 -0.05 0.08 0.19 -0.04 1.80 1.98 2kngA1 ARG 88 HG2 -0.06 0.00 -0.14 -0.04 1.67 1.44 2kngA1 ARG 88 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 2kngA1 ARG 88 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2kngA1 ARG 88 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2kngA1 ARG 89 H -0.16 0.69 -0.03 -0.55 8.46 8.40 2kngA1 ARG 89 HA -0.14 -0.01 0.41 -0.75 4.34 3.84 2kngA1 ARG 89 HB2 -0.22 0.11 0.16 -0.04 1.90 1.91 2kngA1 ARG 89 HB3 -0.16 -0.06 0.04 -0.04 1.80 1.59 2kngA1 ARG 89 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.55 2kngA1 ARG 89 HG3 -0.05 0.10 0.04 -0.04 1.67 1.72 2kngA1 ARG 89 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 2kngA1 ARG 89 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2kngA1 ASN 90 H -0.56 0.43 -0.31 -0.55 8.53 7.55 2kngA1 ASN 90 HA -0.44 0.08 0.66 -0.75 4.76 4.31 2kngA1 ASN 90 HB2 -1.40 0.07 0.10 -0.04 2.88 1.61 2kngA1 ASN 90 HB3 -1.22 -0.08 0.12 -0.04 2.79 1.57 2kngA1 ASN 90 HD21 -1.47 0.56 0.07 -0.04 7.03 6.15 2kngA1 ASN 90 HD22 -0.75 -0.09 -0.04 -0.04 7.74 6.81 2kngA1 GLY 91 H -0.30 0.41 -0.35 -0.55 8.43 7.65 2kngA1 GLY 91 HA2 -0.13 0.04 0.32 -0.51 4.01 3.74 2kngA1 GLY 91 HA3 -0.14 -0.02 0.40 -0.51 4.01 3.74 2kngA1 HIS 92 H -0.28 0.55 -0.14 -0.55 8.41 8.00 2kngA1 HIS 92 HA -0.06 0.04 0.59 -0.75 4.63 4.45 2kngA1 HIS 92 HB2 -0.14 -0.03 0.01 -0.04 3.26 3.06 2kngA1 HIS 92 HB3 -0.03 -0.07 0.01 -0.04 3.20 3.07 2kngA1 HIS 92 HD2 -0.41 -0.06 -0.05 -0.04 6.97 6.41 2kngA1 HIS 92 HE1 -0.07 -0.02 -0.00 -0.04 7.75 7.61 2kngA1 ASN 93 H 0.06 0.08 0.12 -0.55 8.53 8.24 2kngA1 ASN 93 HA 0.02 0.09 0.42 -0.75 4.76 4.53 2kngA1 ASN 93 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2kngA1 ASN 93 HB3 0.02 -0.06 0.13 -0.04 2.79 2.85 2kngA1 ASN 93 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2kngA1 ASN 93 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 2kngA1 VAL 94 H 0.02 0.28 0.19 -0.55 8.24 8.18 2kngA1 VAL 94 HA 0.03 -0.01 0.53 -0.75 4.13 3.92 2kngA1 VAL 94 HB 0.06 0.05 -0.23 -0.04 2.12 1.95 2kngA1 VAL 94 HG13 0.02 0.06 -0.09 -0.04 0.97 0.91 2kngA1 VAL 94 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 2kngA1 SER 95 H 0.01 0.10 0.11 -0.55 8.46 8.14 2kngA1 SER 95 HA 0.00 0.06 0.62 -0.75 4.49 4.42 2kngA1 SER 95 HB2 0.00 -0.04 0.12 -0.04 3.95 4.00 2kngA1 SER 95 HB3 0.00 0.19 0.02 -0.04 3.93 4.10 2kngA1 THR 96 H 0.00 0.08 0.17 -0.55 8.28 7.98 2kngA1 THR 96 HA -0.00 0.13 0.47 -0.75 4.39 4.24 2kngA1 THR 96 HB -0.00 0.01 0.04 -0.04 4.32 4.33 2kngA1 THR 96 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 2kngA1 ARG 97 H -0.00 0.06 -0.04 -0.55 8.46 7.92 2kngA1 ARG 97 HA -0.00 0.16 0.68 -0.75 4.34 4.43 2kngA1 ARG 97 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.79 2kngA1 ARG 97 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 2kngA1 ARG 97 HG2 -0.00 0.09 -0.07 -0.04 1.67 1.65 2kngA1 ARG 97 HG3 -0.00 -0.07 -0.40 -0.04 1.67 1.16 2kngA1 ARG 97 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2kngA1 ARG 97 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2kngA1 GLY 98 H -0.00 0.09 0.09 -0.55 8.43 8.07 2kngA1 GLY 98 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 2kngA1 GLY 98 HA3 -0.00 0.06 0.49 -0.51 4.01 4.05 2kngA1 ARG 99 H -0.00 0.07 0.15 -0.55 8.46 8.12 2kngA1 ARG 99 HA -0.01 0.03 0.44 -0.75 4.34 4.05 2kngA1 ARG 99 HB2 -0.00 0.00 0.06 -0.04 1.90 1.92 2kngA1 ARG 99 HB3 -0.00 0.06 0.04 -0.04 1.80 1.85 2kngA1 ARG 99 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 2kngA1 ARG 99 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.64 2kngA1 ARG 99 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 2kngA1 ARG 99 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2kngA1 ILE 100 H -0.01 0.11 0.17 -0.55 8.25 7.97 2kngA1 ILE 100 HA 0.00 0.19 0.77 -0.75 4.18 4.39 2kngA1 ILE 100 HB -0.02 -0.07 0.06 -0.04 1.89 1.81 2kngA1 ILE 100 HG12 0.00 0.08 -0.11 -0.04 1.49 1.42 2kngA1 ILE 100 HG13 -0.01 0.00 -0.22 -0.04 1.21 0.94 2kngA1 ILE 100 HG23 0.01 0.03 -0.09 -0.04 0.93 0.83 2kngA1 ILE 100 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 2kngA1 PRO 101 HA 0.00 0.09 0.48 -0.51 4.44 4.51 2kngA1 PRO 101 HB2 0.01 -0.13 0.07 -0.04 2.28 2.20 2kngA1 PRO 101 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 2kngA1 PRO 101 HG2 0.02 0.14 0.09 -0.04 2.03 2.24 2kngA1 PRO 101 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2kngA1 PRO 101 HD2 0.03 0.12 0.24 -0.04 3.68 4.02 2kngA1 PRO 101 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 2kngA1 ALA 102 H 0.00 0.22 0.22 -0.55 8.40 8.30 2kngA1 ALA 102 HA -0.01 0.09 0.35 -0.75 4.34 4.01 2kngA1 ALA 102 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2kngA1 ASP 103 H 0.00 0.10 -0.18 -0.55 8.40 7.78 2kngA1 ASP 103 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2kngA1 ASP 103 HB2 0.01 -0.00 0.04 -0.04 2.71 2.71 2kngA1 ASP 103 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 2kngA1 VAL 104 H 0.02 0.27 -0.27 -0.55 8.24 7.71 2kngA1 VAL 104 HA 0.13 0.11 0.56 -0.75 4.13 4.17 2kngA1 VAL 104 HB 0.07 0.07 0.08 -0.04 2.12 2.30 2kngA1 VAL 104 HG13 0.29 0.02 -0.05 -0.04 0.97 1.19 2kngA1 VAL 104 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 2kngA1 ILE 105 H -0.02 0.38 -0.08 -0.55 8.25 7.98 2kngA1 ILE 105 HA -0.20 0.05 0.51 -0.75 4.18 3.79 2kngA1 ILE 105 HB -0.07 0.04 0.15 -0.04 1.89 1.96 2kngA1 ILE 105 HG12 -0.12 -0.01 -0.03 -0.04 1.49 1.29 2kngA1 ILE 105 HG13 -0.07 -0.01 -0.10 -0.04 1.21 0.99 2kngA1 ILE 105 HG23 -0.22 0.00 -0.08 -0.04 0.93 0.59 2kngA1 ILE 105 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 2kngA1 ASP 106 H -0.06 0.66 -0.08 -0.55 8.40 8.38 2kngA1 ASP 106 HA 0.01 0.02 0.45 -0.75 4.63 4.35 2kngA1 ASP 106 HB2 0.01 0.01 0.11 -0.04 2.71 2.81 2kngA1 ASP 106 HB3 0.00 0.09 0.16 -0.04 2.70 2.91 2kngA1 ALA 107 H 0.01 0.50 -0.18 -0.55 8.40 8.18 2kngA1 ALA 107 HA 0.06 0.01 0.39 -0.75 4.34 4.04 2kngA1 ALA 107 HB3 0.25 0.05 0.15 -0.04 1.41 1.82 2kngA1 TYR 108 H -0.22 0.59 -0.20 -0.55 8.29 7.91 2kngA1 TYR 108 HA -2.05 0.03 0.45 -0.75 4.56 2.24 2kngA1 TYR 108 HB2 -1.01 0.02 0.11 -0.04 3.06 2.14 2kngA1 TYR 108 HB3 -0.58 0.11 0.23 -0.04 2.98 2.69 2kngA1 TYR 108 HD2 -1.10 0.04 -0.01 -0.04 7.15 6.03 2kngA1 TYR 108 HE2 -0.12 -0.00 -0.07 -0.04 6.85 6.62 2kngA1 HIS 109 H -0.30 0.62 -0.06 -0.55 8.41 8.13 2kngA1 HIS 109 HA -0.40 -0.02 0.39 -0.75 4.63 3.85 2kngA1 HIS 109 HB2 -0.09 0.09 0.16 -0.04 3.26 3.38 2kngA1 HIS 109 HB3 -0.11 -0.04 0.03 -0.04 3.20 3.03 2kngA1 HIS 109 HD2 -0.12 -0.03 -0.06 -0.04 6.97 6.72 2kngA1 HIS 109 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 2kngA1 ALA 110 H -0.07 0.67 -0.15 -0.55 8.40 8.30 2kngA1 ALA 110 HA -0.04 -0.03 0.49 -0.75 4.34 4.00 2kngA1 ALA 110 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2kngA1 ALA 111 H -0.15 0.53 -0.10 -0.55 8.40 8.14 2kngA1 ALA 111 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 2kngA1 ALA 111 HB3 0.07 0.03 0.12 -0.04 1.41 1.60 2kngA1 THR 112 H -0.38 0.54 -0.08 -0.55 8.28 7.81 2kngA1 THR 112 HA -0.09 0.06 0.48 -0.75 4.39 4.08 2kngA1 THR 112 HB -0.17 -0.04 0.06 -0.04 4.32 4.13 2kngA1 THR 112 HG23 -0.67 0.02 -0.02 -0.04 1.22 0.51 2kngA1 LEU 113 H -0.13 0.48 -0.13 -0.55 8.37 8.04 2kngA1 LEU 113 HA -0.09 0.11 0.67 -0.75 4.35 4.29 2kngA1 LEU 113 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.50 2kngA1 LEU 113 HB3 -0.10 0.08 0.15 -0.04 1.64 1.73 2kngA1 LEU 113 HG -0.13 -0.01 -0.21 -0.04 1.64 1.25 2kngA1 LEU 113 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 2kngA1 LEU 113 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 2kngA1 GLU 114 H -0.08 0.61 0.14 -0.55 8.60 8.72 2kngA1 GLU 114 HA 0.01 0.06 0.39 -0.75 4.29 3.99 2kngA1 GLU 114 HB2 0.01 0.16 0.10 -0.04 2.09 2.32 2kngA1 GLU 114 HB3 0.06 -0.08 0.09 -0.04 1.99 2.02 2kngA1 GLU 114 HG2 -0.03 0.02 0.11 -0.04 2.34 2.40 2kngA1 GLU 114 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 2kngA1 HIS 115 H 0.02 0.35 -0.16 -0.55 8.41 8.07 2kngA1 HIS 115 HA -0.03 0.01 0.21 -0.75 4.63 4.07 2kngA1 HIS 115 HB2 -0.05 0.08 0.15 -0.04 3.26 3.41 2kngA1 HIS 115 HB3 0.04 0.08 0.04 -0.04 3.20 3.32 2kngA1 HIS 115 HD2 0.09 0.01 -0.11 -0.04 6.97 6.92 2kngA1 HIS 115 HE1 -0.24 -0.01 0.00 -0.04 7.75 7.46 2kngA1 HIS 116 H -0.34 0.19 -0.58 -0.55 8.41 7.15 2kngA1 HIS 116 HA 0.06 0.16 0.70 -0.75 4.63 4.79 2kngA1 HIS 116 HB2 0.07 -0.02 0.16 -0.04 3.26 3.42 2kngA1 HIS 116 HB3 0.10 -0.01 -0.05 -0.04 3.20 3.20 2kngA1 HIS 116 HD2 0.09 -0.05 -0.11 -0.04 6.97 6.85 2kngA1 HIS 116 HE1 -0.02 -0.09 0.05 -0.04 7.75 7.65 2kngA1 HIS 117 H 0.04 0.35 -0.14 -0.55 8.41 8.11 2kngA1 HIS 117 HA 0.01 0.11 0.74 -0.75 4.63 4.74 2kngA1 HIS 117 HB2 -0.09 0.09 -0.09 -0.04 3.26 3.13 2kngA1 HIS 117 HB3 -0.08 -0.04 0.13 -0.04 3.20 3.17 2kngA1 HIS 117 HD2 0.02 0.03 0.09 -0.04 6.97 7.06 2kngA1 HIS 117 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.67 2kngA1 HIS 118 H 0.09 0.60 0.24 -0.55 8.41 8.79 2kngA1 HIS 118 HA -0.19 0.16 0.77 -0.75 4.63 4.62 2kngA1 HIS 118 HB2 -0.15 -0.03 -0.07 -0.04 3.26 2.97 2kngA1 HIS 118 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 2kngA1 HIS 118 HD2 -0.15 0.01 -0.01 -0.04 6.97 6.77 2kngA1 HIS 118 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 2kngA1 HIS 119 H -0.04 0.25 -0.12 -0.55 8.41 7.96 2kngA1 HIS 119 HA -0.25 0.09 0.63 -0.75 4.63 4.35 2kngA1 HIS 119 HB2 -0.07 0.03 -0.17 -0.04 3.26 3.01 2kngA1 HIS 119 HB3 -0.19 0.11 -0.02 -0.04 3.20 3.06 2kngA1 HIS 119 HD2 -0.48 0.14 -0.09 -0.04 6.97 6.49 2kngA1 HIS 119 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 2kngA1 HIS 120 H -1.01 0.24 0.04 -0.55 8.41 7.14 2kngA1 HIS 120 HA -0.25 0.20 0.41 -0.75 4.63 4.24 2kngA1 HIS 120 HB2 -0.14 0.01 0.05 -0.04 3.26 3.13 2kngA1 HIS 120 HB3 -0.16 0.10 -0.12 -0.04 3.20 2.99 2kngA1 HIS 120 HD2 -0.12 0.03 -0.10 -0.04 6.97 6.74 2kngA1 HIS 120 HE1 -0.07 0.00 -0.00 -0.04 7.75 7.63