============================================================================= 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 -4.933 -27.082 0.991 -99.200 -91.000 TRP6 21 1.020 -6.256 -28.405 -0.512 -99.200 -91.000 HIS 27 0.900 -8.185 -33.263 -3.770 -99.200 -91.000 TYR 43 0.840 -3.438 -22.690 -2.083 -99.200 -91.000 HIS 44 0.900 -6.942 -20.554 -6.740 -99.200 -91.000 HIS 50 0.900 -11.898 -16.945 4.666 -99.200 -91.000 HIS 51 0.900 -18.284 -18.442 6.718 -99.200 -91.000 HIS 52 0.900 -16.238 -26.241 1.731 -99.200 -91.000 HIS 53 0.900 -12.547 -25.069 9.199 -99.200 -91.000 HIS 54 0.900 -18.707 -29.654 11.456 -99.200 -91.000 HIS 55 0.900 -12.634 -24.194 17.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA19 SER 66 HA 0.00 -0.10 0.22 -0.75 4.49 3.86 2kngA19 SER 66 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 2kngA19 SER 66 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2kngA19 GLY 67 H 0.00 0.10 0.10 -0.55 8.43 8.09 2kngA19 GLY 67 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2kngA19 GLY 67 HA3 0.00 0.15 0.45 -0.51 4.01 4.10 2kngA19 SER 68 H 0.00 0.09 -0.22 -0.55 8.46 7.78 2kngA19 SER 68 HA 0.00 0.15 0.17 -0.75 4.49 4.05 2kngA19 SER 68 HB2 0.00 -0.05 0.00 -0.04 3.95 3.87 2kngA19 SER 68 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2kngA19 GLY 69 H 0.00 -0.02 -0.36 -0.55 8.43 7.51 2kngA19 GLY 69 HA2 0.00 0.08 0.44 -0.51 4.01 4.02 2kngA19 GLY 69 HA3 0.00 -0.05 0.24 -0.51 4.01 3.70 2kngA19 ARG 70 H 0.00 0.34 -0.30 -0.55 8.46 7.95 2kngA19 ARG 70 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2kngA19 ARG 70 HB2 0.00 0.14 0.05 -0.04 1.90 2.05 2kngA19 ARG 70 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2kngA19 ARG 70 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 2kngA19 ARG 70 HG3 0.00 -0.05 0.04 -0.04 1.67 1.63 2kngA19 ARG 70 HD2 0.00 -0.07 0.04 -0.04 3.22 3.15 2kngA19 ARG 70 HD3 0.00 0.09 0.06 -0.04 3.22 3.33 2kngA19 GLY 71 H 0.01 0.05 0.13 -0.55 8.43 8.07 2kngA19 GLY 71 HA2 0.01 0.04 0.41 -0.51 4.01 3.95 2kngA19 GLY 71 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 2kngA19 ARG 72 H 0.01 0.19 0.22 -0.55 8.46 8.33 2kngA19 ARG 72 HA 0.01 0.13 0.73 -0.75 4.34 4.46 2kngA19 ARG 72 HB2 0.01 0.05 0.04 -0.04 1.90 1.96 2kngA19 ARG 72 HB3 0.01 -0.11 0.04 -0.04 1.80 1.70 2kngA19 ARG 72 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2kngA19 ARG 72 HG3 0.01 0.16 -0.57 -0.04 1.67 1.23 2kngA19 ARG 72 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.08 2kngA19 ARG 72 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2kngA19 GLY 73 H 0.02 0.21 0.10 -0.55 8.43 8.21 2kngA19 GLY 73 HA2 0.03 0.10 0.40 -0.51 4.01 4.02 2kngA19 GLY 73 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 2kngA19 ALA 74 H 0.02 0.10 -0.48 -0.55 8.40 7.49 2kngA19 ALA 74 HA 0.02 0.14 0.61 -0.75 4.34 4.35 2kngA19 ALA 74 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2kngA19 ILE 75 H 0.03 0.62 -0.07 -0.55 8.25 8.28 2kngA19 ILE 75 HA 0.02 0.06 0.75 -0.75 4.18 4.25 2kngA19 ILE 75 HB 0.03 0.10 -0.06 -0.04 1.89 1.91 2kngA19 ILE 75 HG12 0.02 -0.03 -0.39 -0.04 1.49 1.05 2kngA19 ILE 75 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 2kngA19 ILE 75 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 2kngA19 ILE 75 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 2kngA19 ASP 76 H 0.02 -0.00 0.14 -0.55 8.40 8.00 2kngA19 ASP 76 HA 0.04 0.25 0.84 -0.75 4.63 5.00 2kngA19 ASP 76 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 2kngA19 ASP 76 HB3 0.02 0.10 -0.18 -0.04 2.70 2.59 2kngA19 ARG 77 H 0.01 0.13 0.19 -0.55 8.46 8.24 2kngA19 ARG 77 HA 0.01 0.17 0.53 -0.75 4.34 4.30 2kngA19 ARG 77 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 2kngA19 ARG 77 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 2kngA19 ARG 77 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.58 2kngA19 ARG 77 HG3 0.00 0.03 0.10 -0.04 1.67 1.76 2kngA19 ARG 77 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2kngA19 ARG 77 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 2kngA19 GLU 78 H 0.00 0.03 -0.06 -0.55 8.60 8.02 2kngA19 GLU 78 HA -0.01 0.19 0.58 -0.75 4.29 4.29 2kngA19 GLU 78 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 2kngA19 GLU 78 HB3 -0.01 0.03 0.16 -0.04 1.99 2.14 2kngA19 GLU 78 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.31 2kngA19 GLU 78 HG3 0.00 -0.09 -0.06 -0.04 2.34 2.16 2kngA19 GLN 79 H -0.01 0.32 -0.60 -0.55 8.47 7.63 2kngA19 GLN 79 HA -0.05 0.05 0.31 -0.75 4.36 3.91 2kngA19 GLN 79 HB2 -0.02 0.12 -0.02 -0.04 2.15 2.19 2kngA19 GLN 79 HB3 -0.15 -0.03 0.04 -0.04 2.02 1.85 2kngA19 GLN 79 HG2 0.05 0.00 -0.09 -0.04 2.40 2.32 2kngA19 GLN 79 HG3 0.03 -0.13 -0.31 -0.04 2.39 1.94 2kngA19 GLN 79 HE21 0.07 0.44 0.17 -0.04 6.97 7.60 2kngA19 GLN 79 HE22 0.12 -0.04 0.06 -0.04 7.69 7.79 2kngA19 SER 80 H -0.05 0.15 -0.50 -0.55 8.46 7.51 2kngA19 SER 80 HA -0.11 0.03 0.34 -0.75 4.49 4.00 2kngA19 SER 80 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 2kngA19 SER 80 HB3 -0.04 0.11 0.05 -0.04 3.93 4.01 2kngA19 ALA 81 H -0.04 0.28 -0.17 -0.55 8.40 7.93 2kngA19 ALA 81 HA -0.02 0.08 0.40 -0.75 4.34 4.04 2kngA19 ALA 81 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kngA19 ALA 82 H -0.07 0.14 -0.23 -0.55 8.40 7.70 2kngA19 ALA 82 HA 0.02 0.05 0.43 -0.75 4.34 4.09 2kngA19 ALA 82 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2kngA19 ILE 83 H -0.31 0.63 -0.10 -0.55 8.25 7.92 2kngA19 ILE 83 HA -0.37 0.05 0.41 -0.75 4.18 3.51 2kngA19 ILE 83 HB -0.22 0.08 0.10 -0.04 1.89 1.82 2kngA19 ILE 83 HG12 -0.97 0.00 -0.01 -0.04 1.49 0.47 2kngA19 ILE 83 HG13 -1.03 0.06 -0.03 -0.04 1.21 0.17 2kngA19 ILE 83 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.56 2kngA19 ILE 83 HD13 -0.25 -0.04 -0.17 -0.04 0.88 0.38 2kngA19 ARG 84 H -0.04 0.59 -0.10 -0.55 8.46 8.36 2kngA19 ARG 84 HA 0.06 -0.02 0.42 -0.75 4.34 4.05 2kngA19 ARG 84 HB2 -0.00 0.09 0.10 -0.04 1.90 2.04 2kngA19 ARG 84 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 2kngA19 ARG 84 HG2 0.02 0.01 -0.09 -0.04 1.67 1.57 2kngA19 ARG 84 HG3 0.02 -0.13 0.01 -0.04 1.67 1.53 2kngA19 ARG 84 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2kngA19 ARG 84 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.03 2kngA19 GLU 85 H 0.04 0.64 -0.06 -0.55 8.60 8.67 2kngA19 GLU 85 HA 0.03 0.02 0.42 -0.75 4.29 4.00 2kngA19 GLU 85 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 2kngA19 GLU 85 HB3 0.08 0.05 0.13 -0.04 1.99 2.20 2kngA19 GLU 85 HG2 0.03 -0.00 -0.07 -0.04 2.34 2.26 2kngA19 GLU 85 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2kngA19 TRP 86 H 0.25 0.65 -0.09 -0.55 7.97 8.23 2kngA19 TRP 86 HA 0.05 0.01 0.39 -0.75 4.62 4.31 2kngA19 TRP 86 HB2 0.18 0.03 0.12 -0.04 3.23 3.52 2kngA19 TRP 86 HB3 0.09 0.07 0.19 -0.04 3.23 3.54 2kngA19 TRP 86 HD1 0.09 0.00 -0.01 -0.04 7.22 7.27 2kngA19 TRP 86 HE1 0.00 0.03 -0.03 -0.04 10.20 10.16 2kngA19 TRP 86 HE3 0.03 0.10 -0.11 -0.04 7.59 7.56 2kngA19 TRP 86 HZ2 -0.04 0.03 -0.06 -0.04 7.44 7.33 2kngA19 TRP 86 HZ3 -0.22 -0.05 -0.07 -0.04 7.13 6.75 2kngA19 TRP 86 HH2 -0.23 -0.02 -0.08 -0.04 7.19 6.82 2kngA19 ALA 87 H 0.30 0.56 -0.22 -0.55 8.40 8.50 2kngA19 ALA 87 HA -0.31 -0.02 0.33 -0.75 4.34 3.59 2kngA19 ALA 87 HB3 0.22 0.04 0.04 -0.04 1.41 1.67 2kngA19 ARG 88 H -0.01 0.54 -0.11 -0.55 8.46 8.33 2kngA19 ARG 88 HA -0.05 0.02 0.42 -0.75 4.34 3.97 2kngA19 ARG 88 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.96 2kngA19 ARG 88 HB3 -0.02 0.08 0.18 -0.04 1.80 1.99 2kngA19 ARG 88 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.52 2kngA19 ARG 88 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2kngA19 ARG 88 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2kngA19 ARG 88 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2kngA19 ARG 89 H -0.13 0.63 -0.08 -0.55 8.46 8.34 2kngA19 ARG 89 HA -0.11 -0.00 0.44 -0.75 4.34 3.92 2kngA19 ARG 89 HB2 -0.23 0.11 0.16 -0.04 1.90 1.89 2kngA19 ARG 89 HB3 -0.15 -0.04 0.03 -0.04 1.80 1.59 2kngA19 ARG 89 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 2kngA19 ARG 89 HG3 -0.04 0.08 0.03 -0.04 1.67 1.69 2kngA19 ARG 89 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.05 2kngA19 ARG 89 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2kngA19 ASN 90 H -0.46 0.46 -0.20 -0.55 8.53 7.79 2kngA19 ASN 90 HA -0.26 0.09 0.62 -0.75 4.76 4.45 2kngA19 ASN 90 HB2 -1.03 0.05 0.10 -0.04 2.88 1.96 2kngA19 ASN 90 HB3 -0.44 -0.07 0.09 -0.04 2.79 2.33 2kngA19 ASN 90 HD21 -1.69 0.54 0.08 -0.04 7.03 5.92 2kngA19 ASN 90 HD22 -0.96 -0.07 -0.04 -0.04 7.74 6.63 2kngA19 GLY 91 H -0.15 0.29 -0.34 -0.55 8.43 7.69 2kngA19 GLY 91 HA2 -0.06 0.02 0.30 -0.51 4.01 3.77 2kngA19 GLY 91 HA3 -0.06 -0.00 0.47 -0.51 4.01 3.91 2kngA19 HIS 92 H -0.05 0.47 -0.09 -0.55 8.41 8.20 2kngA19 HIS 92 HA -0.02 0.05 0.52 -0.75 4.63 4.43 2kngA19 HIS 92 HB2 -0.12 0.05 -0.02 -0.04 3.26 3.14 2kngA19 HIS 92 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 2kngA19 HIS 92 HD2 0.15 0.14 -0.09 -0.04 6.97 7.13 2kngA19 HIS 92 HE1 0.10 -0.01 -0.00 -0.04 7.75 7.79 2kngA19 ASN 93 H -0.60 0.08 0.13 -0.55 8.53 7.59 2kngA19 ASN 93 HA -0.07 0.08 0.40 -0.75 4.76 4.42 2kngA19 ASN 93 HB2 -0.17 0.05 0.13 -0.04 2.88 2.84 2kngA19 ASN 93 HB3 -0.22 -0.06 0.11 -0.04 2.79 2.58 2kngA19 ASN 93 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 2kngA19 ASN 93 HD22 -0.03 -0.00 -0.04 -0.04 7.74 7.63 2kngA19 VAL 94 H 0.00 0.28 0.22 -0.55 8.24 8.19 2kngA19 VAL 94 HA 0.06 0.03 0.64 -0.75 4.13 4.11 2kngA19 VAL 94 HB 0.11 0.17 -0.28 -0.04 2.12 2.08 2kngA19 VAL 94 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2kngA19 VAL 94 HG23 0.06 -0.04 0.08 -0.04 0.95 1.01 2kngA19 SER 95 H 0.03 0.14 0.19 -0.55 8.46 8.27 2kngA19 SER 95 HA 0.01 0.10 0.34 -0.75 4.49 4.19 2kngA19 SER 95 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2kngA19 SER 95 HB3 0.01 -0.06 0.14 -0.04 3.93 3.99 2kngA19 THR 96 H 0.01 0.03 -0.24 -0.55 8.28 7.53 2kngA19 THR 96 HA 0.01 0.02 0.22 -0.75 4.39 3.88 2kngA19 THR 96 HB 0.00 -0.01 0.17 -0.04 4.32 4.43 2kngA19 THR 96 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2kngA19 ARG 97 H 0.00 0.01 -0.39 -0.55 8.46 7.54 2kngA19 ARG 97 HA -0.00 0.15 0.66 -0.75 4.34 4.40 2kngA19 ARG 97 HB2 0.00 0.06 -0.09 -0.04 1.90 1.84 2kngA19 ARG 97 HB3 0.00 -0.16 0.09 -0.04 1.80 1.69 2kngA19 ARG 97 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 2kngA19 ARG 97 HG3 0.00 0.16 -0.33 -0.04 1.67 1.46 2kngA19 ARG 97 HD2 0.00 -0.08 0.00 -0.04 3.22 3.10 2kngA19 ARG 97 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2kngA19 GLY 98 H -0.00 0.14 0.11 -0.55 8.43 8.12 2kngA19 GLY 98 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2kngA19 GLY 98 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 2kngA19 ARG 99 H -0.00 0.03 -0.08 -0.55 8.46 7.86 2kngA19 ARG 99 HA -0.01 0.10 0.67 -0.75 4.34 4.35 2kngA19 ARG 99 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 2kngA19 ARG 99 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.77 2kngA19 ARG 99 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 2kngA19 ARG 99 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 2kngA19 ARG 99 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2kngA19 ARG 99 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2kngA19 ILE 100 H -0.01 0.19 0.15 -0.55 8.25 8.04 2kngA19 ILE 100 HA 0.01 0.12 0.81 -0.75 4.18 4.36 2kngA19 ILE 100 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 2kngA19 ILE 100 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 2kngA19 ILE 100 HG13 -0.01 0.08 -0.45 -0.04 1.21 0.79 2kngA19 ILE 100 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 2kngA19 ILE 100 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.75 2kngA19 PRO 101 HA 0.01 0.11 0.50 -0.51 4.44 4.56 2kngA19 PRO 101 HB2 0.05 -0.10 0.03 -0.04 2.28 2.21 2kngA19 PRO 101 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2kngA19 PRO 101 HG2 0.04 0.11 0.04 -0.04 2.03 2.18 2kngA19 PRO 101 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 2kngA19 PRO 101 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 2kngA19 PRO 101 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 2kngA19 ALA 102 H 0.01 0.22 0.21 -0.55 8.40 8.30 2kngA19 ALA 102 HA -0.02 0.09 0.35 -0.75 4.34 4.00 2kngA19 ALA 102 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2kngA19 ASP 103 H 0.03 0.08 -0.21 -0.55 8.40 7.75 2kngA19 ASP 103 HA 0.03 0.10 0.42 -0.75 4.63 4.42 2kngA19 ASP 103 HB2 0.06 0.02 0.08 -0.04 2.71 2.84 2kngA19 ASP 103 HB3 0.09 -0.02 0.04 -0.04 2.70 2.77 2kngA19 VAL 104 H 0.05 0.26 -0.25 -0.55 8.24 7.76 2kngA19 VAL 104 HA 0.06 0.11 0.42 -0.75 4.13 3.97 2kngA19 VAL 104 HB 0.06 0.02 0.03 -0.04 2.12 2.18 2kngA19 VAL 104 HG13 0.27 0.01 -0.02 -0.04 0.97 1.18 2kngA19 VAL 104 HG23 0.18 -0.01 0.10 -0.04 0.95 1.18 2kngA19 ILE 105 H -0.06 0.33 -0.10 -0.55 8.25 7.86 2kngA19 ILE 105 HA -0.28 0.04 0.48 -0.75 4.18 3.67 2kngA19 ILE 105 HB -0.10 0.03 0.14 -0.04 1.89 1.91 2kngA19 ILE 105 HG12 -0.13 -0.01 -0.03 -0.04 1.49 1.28 2kngA19 ILE 105 HG13 -0.10 -0.03 -0.09 -0.04 1.21 0.95 2kngA19 ILE 105 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 2kngA19 ILE 105 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2kngA19 ASP 106 H -0.11 0.64 -0.09 -0.55 8.40 8.30 2kngA19 ASP 106 HA -0.06 0.01 0.42 -0.75 4.63 4.25 2kngA19 ASP 106 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 2kngA19 ASP 106 HB3 -0.04 0.10 0.16 -0.04 2.70 2.88 2kngA19 ALA 107 H -0.14 0.55 -0.10 -0.55 8.40 8.16 2kngA19 ALA 107 HA -0.20 0.01 0.39 -0.75 4.34 3.79 2kngA19 ALA 107 HB3 -0.15 0.04 0.14 -0.04 1.41 1.40 2kngA19 TYR 108 H -0.48 0.60 -0.15 -0.55 8.29 7.70 2kngA19 TYR 108 HA -1.81 0.04 0.46 -0.75 4.56 2.49 2kngA19 TYR 108 HB2 -0.69 0.01 0.13 -0.04 3.06 2.47 2kngA19 TYR 108 HB3 -0.53 0.10 0.21 -0.04 2.98 2.72 2kngA19 TYR 108 HD2 -0.46 0.04 -0.05 -0.04 7.15 6.64 2kngA19 TYR 108 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 2kngA19 HIS 109 H -0.29 0.59 -0.06 -0.55 8.41 8.10 2kngA19 HIS 109 HA -0.31 -0.01 0.40 -0.75 4.63 3.95 2kngA19 HIS 109 HB2 -0.13 0.08 0.18 -0.04 3.26 3.35 2kngA19 HIS 109 HB3 -0.12 -0.05 0.04 -0.04 3.20 3.02 2kngA19 HIS 109 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 2kngA19 HIS 109 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2kngA19 ALA 110 H -0.19 0.67 -0.14 -0.55 8.40 8.19 2kngA19 ALA 110 HA -0.17 -0.05 0.49 -0.75 4.34 3.86 2kngA19 ALA 110 HB3 -0.22 0.02 0.12 -0.04 1.41 1.30 2kngA19 ALA 111 H -0.38 0.50 -0.08 -0.55 8.40 7.90 2kngA19 ALA 111 HA -0.03 0.04 0.36 -0.75 4.34 3.95 2kngA19 ALA 111 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 2kngA19 THR 112 H -0.41 0.51 -0.12 -0.55 8.28 7.71 2kngA19 THR 112 HA -0.09 0.07 0.50 -0.75 4.39 4.11 2kngA19 THR 112 HB -0.18 -0.05 0.05 -0.04 4.32 4.09 2kngA19 THR 112 HG23 -0.72 0.01 -0.02 -0.04 1.22 0.44 2kngA19 LEU 113 H -0.20 0.49 -0.08 -0.55 8.37 8.03 2kngA19 LEU 113 HA -0.24 0.08 0.68 -0.75 4.35 4.12 2kngA19 LEU 113 HB2 -0.16 -0.05 0.05 -0.04 1.64 1.44 2kngA19 LEU 113 HB3 -0.17 0.10 0.14 -0.04 1.64 1.67 2kngA19 LEU 113 HG -0.17 -0.03 -0.16 -0.04 1.64 1.24 2kngA19 LEU 113 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.81 2kngA19 LEU 113 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2kngA19 GLU 114 H -0.22 0.59 0.07 -0.55 8.60 8.50 2kngA19 GLU 114 HA -0.21 0.03 0.64 -0.75 4.29 4.00 2kngA19 GLU 114 HB2 -0.14 -0.03 0.16 -0.04 2.09 2.04 2kngA19 GLU 114 HB3 -0.13 0.06 0.23 -0.04 1.99 2.11 2kngA19 GLU 114 HG2 -0.01 0.00 0.02 -0.04 2.34 2.32 2kngA19 GLU 114 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 2kngA19 HIS 115 H -0.50 0.32 0.15 -0.55 8.41 7.84 2kngA19 HIS 115 HA -0.10 0.18 0.26 -0.75 4.63 4.23 2kngA19 HIS 115 HB2 -0.44 -0.04 0.07 -0.04 3.26 2.81 2kngA19 HIS 115 HB3 -0.21 -0.00 0.12 -0.04 3.20 3.06 2kngA19 HIS 115 HD2 -0.05 0.07 -0.29 -0.04 6.97 6.65 2kngA19 HIS 115 HE1 -0.05 -0.08 0.07 -0.04 7.75 7.64 2kngA19 HIS 116 H -0.04 0.07 -0.41 -0.55 8.41 7.48 2kngA19 HIS 116 HA -0.09 0.21 0.71 -0.75 4.63 4.71 2kngA19 HIS 116 HB2 -0.00 -0.01 0.01 -0.04 3.26 3.22 2kngA19 HIS 116 HB3 -0.03 0.01 0.12 -0.04 3.20 3.26 2kngA19 HIS 116 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2kngA19 HIS 116 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2kngA19 HIS 117 H 0.10 0.32 -0.19 -0.55 8.41 8.09 2kngA19 HIS 117 HA 0.01 0.03 0.28 -0.75 4.63 4.20 2kngA19 HIS 117 HB2 0.03 0.17 0.11 -0.04 3.26 3.54 2kngA19 HIS 117 HB3 0.11 0.03 -0.00 -0.04 3.20 3.30 2kngA19 HIS 117 HD2 0.07 0.01 0.02 -0.04 6.97 7.03 2kngA19 HIS 117 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.68 2kngA19 HIS 118 H -0.23 0.18 -0.35 -0.55 8.41 7.46 2kngA19 HIS 118 HA -0.16 0.08 0.71 -0.75 4.63 4.51 2kngA19 HIS 118 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 2kngA19 HIS 118 HB3 0.05 0.01 -0.12 -0.04 3.20 3.09 2kngA19 HIS 118 HD2 0.10 -0.03 -0.10 -0.04 6.97 6.90 2kngA19 HIS 118 HE1 0.09 0.07 -0.05 -0.04 7.75 7.82 2kngA19 HIS 119 H -0.04 0.09 0.12 -0.55 8.41 8.03 2kngA19 HIS 119 HA 0.06 0.07 0.57 -0.75 4.63 4.58 2kngA19 HIS 119 HB2 0.11 0.03 0.05 -0.04 3.26 3.41 2kngA19 HIS 119 HB3 0.09 -0.03 0.08 -0.04 3.20 3.29 2kngA19 HIS 119 HD2 0.03 0.02 -0.01 -0.04 6.97 6.95 2kngA19 HIS 119 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2kngA19 HIS 120 H 0.21 0.09 0.06 -0.55 8.41 8.23 2kngA19 HIS 120 HA 0.08 0.03 0.18 -0.75 4.63 4.16 2kngA19 HIS 120 HB2 0.09 -0.05 -0.05 -0.04 3.26 3.22 2kngA19 HIS 120 HB3 0.13 0.14 -0.02 -0.04 3.20 3.40 2kngA19 HIS 120 HD2 0.04 -0.02 0.01 -0.04 6.97 6.95 2kngA19 HIS 120 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75