============================================================================= 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 -4.715 -26.712 0.755 -99.200 -91.000 TRP6 21 1.020 -6.000 -28.105 -0.719 -99.200 -91.000 HIS 27 0.900 -8.432 -32.615 -1.276 -99.200 -91.000 TYR 43 0.840 -4.031 -22.383 -2.325 -99.200 -91.000 HIS 44 0.900 -7.165 -19.847 -5.542 -99.200 -91.000 HIS 50 0.900 -17.208 -17.591 8.216 -99.200 -91.000 HIS 51 0.900 -14.036 -13.621 2.993 -99.200 -91.000 HIS 52 0.900 -9.766 -22.476 7.028 -99.200 -91.000 HIS 53 0.900 -7.758 -15.386 8.230 -99.200 -91.000 HIS 54 0.900 -1.350 -19.031 8.155 -99.200 -91.000 HIS 55 0.900 -4.997 -19.505 15.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA12 SER 66 HA -0.00 -0.04 0.20 -0.75 4.49 3.90 2kngA12 SER 66 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2kngA12 SER 66 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2kngA12 GLY 67 H -0.00 0.05 0.09 -0.55 8.43 8.02 2kngA12 GLY 67 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2kngA12 GLY 67 HA3 -0.00 0.03 0.52 -0.51 4.01 4.04 2kngA12 SER 68 H -0.00 0.10 0.17 -0.55 8.46 8.19 2kngA12 SER 68 HA -0.00 0.16 0.46 -0.75 4.49 4.36 2kngA12 SER 68 HB2 -0.00 0.06 0.12 -0.04 3.95 4.09 2kngA12 SER 68 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2kngA12 GLY 69 H -0.00 0.09 -0.17 -0.55 8.43 7.81 2kngA12 GLY 69 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2kngA12 GLY 69 HA3 -0.00 0.16 0.45 -0.51 4.01 4.11 2kngA12 ARG 70 H -0.00 -0.02 -0.33 -0.55 8.46 7.56 2kngA12 ARG 70 HA -0.00 0.14 0.42 -0.75 4.34 4.15 2kngA12 ARG 70 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.79 2kngA12 ARG 70 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 2kngA12 ARG 70 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 2kngA12 ARG 70 HG3 -0.00 0.05 -0.15 -0.04 1.67 1.53 2kngA12 ARG 70 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 2kngA12 ARG 70 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2kngA12 GLY 71 H -0.00 -0.06 -0.22 -0.55 8.43 7.60 2kngA12 GLY 71 HA2 -0.00 -0.00 0.23 -0.51 4.01 3.73 2kngA12 GLY 71 HA3 -0.00 0.07 0.44 -0.51 4.01 4.01 2kngA12 ARG 72 H -0.00 0.12 0.19 -0.55 8.46 8.21 2kngA12 ARG 72 HA -0.00 0.02 0.57 -0.75 4.34 4.18 2kngA12 ARG 72 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2kngA12 ARG 72 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 2kngA12 ARG 72 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 2kngA12 ARG 72 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.60 2kngA12 ARG 72 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2kngA12 ARG 72 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2kngA12 GLY 73 H 0.00 0.04 0.14 -0.55 8.43 8.07 2kngA12 GLY 73 HA2 0.00 0.12 0.50 -0.51 4.01 4.12 2kngA12 GLY 73 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 2kngA12 ALA 74 H 0.00 0.21 0.18 -0.55 8.40 8.25 2kngA12 ALA 74 HA 0.00 0.11 0.67 -0.75 4.34 4.37 2kngA12 ALA 74 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 2kngA12 ILE 75 H 0.00 0.20 0.14 -0.55 8.25 8.04 2kngA12 ILE 75 HA -0.00 0.09 0.77 -0.75 4.18 4.28 2kngA12 ILE 75 HB -0.00 0.07 0.04 -0.04 1.89 1.95 2kngA12 ILE 75 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 2kngA12 ILE 75 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.12 2kngA12 ILE 75 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 2kngA12 ILE 75 HD13 0.00 0.03 -0.15 -0.04 0.88 0.72 2kngA12 ASP 76 H -0.00 0.05 0.17 -0.55 8.40 8.06 2kngA12 ASP 76 HA -0.00 0.25 0.81 -0.75 4.63 4.94 2kngA12 ASP 76 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 2kngA12 ASP 76 HB3 -0.00 -0.14 0.20 -0.04 2.70 2.72 2kngA12 ARG 77 H -0.01 -0.10 0.19 -0.55 8.46 8.00 2kngA12 ARG 77 HA -0.01 0.16 0.56 -0.75 4.34 4.29 2kngA12 ARG 77 HB2 -0.00 0.18 -0.22 -0.04 1.90 1.81 2kngA12 ARG 77 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.74 2kngA12 ARG 77 HG2 -0.01 -0.04 -0.14 -0.04 1.67 1.44 2kngA12 ARG 77 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 2kngA12 ARG 77 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 2kngA12 ARG 77 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2kngA12 GLU 78 H -0.01 0.07 0.20 -0.55 8.60 8.31 2kngA12 GLU 78 HA -0.01 0.15 0.32 -0.75 4.29 4.00 2kngA12 GLU 78 HB2 -0.00 0.05 0.19 -0.04 2.09 2.29 2kngA12 GLU 78 HB3 -0.01 -0.11 0.18 -0.04 1.99 2.00 2kngA12 GLU 78 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.12 2kngA12 GLU 78 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 2kngA12 GLN 79 H -0.02 -0.01 -0.16 -0.55 8.47 7.73 2kngA12 GLN 79 HA -0.07 0.19 0.57 -0.75 4.36 4.29 2kngA12 GLN 79 HB2 -0.04 -0.02 0.02 -0.04 2.15 2.07 2kngA12 GLN 79 HB3 -0.08 0.09 0.05 -0.04 2.02 2.03 2kngA12 GLN 79 HG2 -0.02 0.08 -0.14 -0.04 2.40 2.28 2kngA12 GLN 79 HG3 -0.01 -0.13 0.01 -0.04 2.39 2.22 2kngA12 GLN 79 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2kngA12 GLN 79 HE22 0.02 0.06 -0.03 -0.04 7.69 7.70 2kngA12 SER 80 H -0.04 0.01 -0.14 -0.55 8.46 7.74 2kngA12 SER 80 HA -0.06 0.04 0.43 -0.75 4.49 4.15 2kngA12 SER 80 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 2kngA12 SER 80 HB3 -0.02 0.09 0.04 -0.04 3.93 4.00 2kngA12 ALA 81 H -0.03 0.59 -0.12 -0.55 8.40 8.30 2kngA12 ALA 81 HA -0.01 0.07 0.34 -0.75 4.34 3.99 2kngA12 ALA 81 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2kngA12 ALA 82 H -0.05 0.21 -0.26 -0.55 8.40 7.76 2kngA12 ALA 82 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2kngA12 ALA 82 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 2kngA12 ILE 83 H -0.17 0.53 -0.10 -0.55 8.25 7.96 2kngA12 ILE 83 HA -0.17 0.05 0.46 -0.75 4.18 3.77 2kngA12 ILE 83 HB -0.17 0.03 0.13 -0.04 1.89 1.84 2kngA12 ILE 83 HG12 -1.55 0.01 -0.01 -0.04 1.49 -0.10 2kngA12 ILE 83 HG13 -0.69 0.08 0.03 -0.04 1.21 0.59 2kngA12 ILE 83 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.66 2kngA12 ILE 83 HD13 -0.36 -0.04 -0.06 -0.04 0.88 0.39 2kngA12 ARG 84 H -0.00 0.60 -0.11 -0.55 8.46 8.39 2kngA12 ARG 84 HA 0.07 0.01 0.49 -0.75 4.34 4.16 2kngA12 ARG 84 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 2kngA12 ARG 84 HB3 0.01 0.05 0.14 -0.04 1.80 1.97 2kngA12 ARG 84 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.49 2kngA12 ARG 84 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.63 2kngA12 ARG 84 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 2kngA12 ARG 84 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2kngA12 GLU 85 H 0.03 0.59 -0.07 -0.55 8.60 8.61 2kngA12 GLU 85 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2kngA12 GLU 85 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2kngA12 GLU 85 HB3 0.05 0.06 0.14 -0.04 1.99 2.20 2kngA12 GLU 85 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2kngA12 GLU 85 HG3 0.01 0.00 -0.05 -0.04 2.34 2.27 2kngA12 TRP 86 H 0.22 0.61 -0.11 -0.55 7.97 8.14 2kngA12 TRP 86 HA 0.03 0.02 0.43 -0.75 4.62 4.34 2kngA12 TRP 86 HB2 0.10 0.01 0.11 -0.04 3.23 3.41 2kngA12 TRP 86 HB3 0.01 0.06 0.19 -0.04 3.23 3.44 2kngA12 TRP 86 HD1 0.12 -0.01 -0.01 -0.04 7.22 7.27 2kngA12 TRP 86 HE1 0.02 0.03 -0.04 -0.04 10.20 10.17 2kngA12 TRP 86 HE3 0.01 0.10 -0.06 -0.04 7.59 7.60 2kngA12 TRP 86 HZ2 -0.16 0.02 -0.07 -0.04 7.44 7.19 2kngA12 TRP 86 HZ3 -0.09 -0.03 -0.06 -0.04 7.13 6.91 2kngA12 TRP 86 HH2 -0.67 -0.02 -0.13 -0.04 7.19 6.33 2kngA12 ALA 87 H 0.27 0.62 -0.16 -0.55 8.40 8.58 2kngA12 ALA 87 HA -0.61 -0.02 0.23 -0.75 4.34 3.19 2kngA12 ALA 87 HB3 0.21 0.03 0.01 -0.04 1.41 1.62 2kngA12 ARG 88 H -0.03 0.63 -0.11 -0.55 8.46 8.40 2kngA12 ARG 88 HA -0.05 0.01 0.41 -0.75 4.34 3.95 2kngA12 ARG 88 HB2 -0.02 0.02 0.09 -0.04 1.90 1.96 2kngA12 ARG 88 HB3 -0.04 0.14 0.17 -0.04 1.80 2.03 2kngA12 ARG 88 HG2 -0.04 0.00 -0.16 -0.04 1.67 1.43 2kngA12 ARG 88 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.58 2kngA12 ARG 88 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2kngA12 ARG 88 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 2kngA12 ARG 89 H -0.17 0.49 -0.23 -0.55 8.46 8.00 2kngA12 ARG 89 HA -0.11 0.03 0.49 -0.75 4.34 4.00 2kngA12 ARG 89 HB2 -0.18 0.11 0.14 -0.04 1.90 1.93 2kngA12 ARG 89 HB3 -0.11 -0.07 0.11 -0.04 1.80 1.68 2kngA12 ARG 89 HG2 -0.06 -0.05 0.00 -0.04 1.67 1.52 2kngA12 ARG 89 HG3 -0.06 0.08 0.04 -0.04 1.67 1.69 2kngA12 ARG 89 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 2kngA12 ARG 89 HD3 -0.03 -0.05 -0.00 -0.04 3.22 3.10 2kngA12 ASN 90 H -0.46 0.38 -0.23 -0.55 8.53 7.67 2kngA12 ASN 90 HA -0.24 0.12 0.76 -0.75 4.76 4.64 2kngA12 ASN 90 HB2 -1.48 0.03 0.03 -0.04 2.88 1.42 2kngA12 ASN 90 HB3 -0.61 -0.07 0.13 -0.04 2.79 2.20 2kngA12 ASN 90 HD21 -1.51 0.54 0.03 -0.04 7.03 6.05 2kngA12 ASN 90 HD22 -0.66 -0.08 -0.07 -0.04 7.74 6.89 2kngA12 GLY 91 H -0.13 0.27 -0.29 -0.55 8.43 7.73 2kngA12 GLY 91 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 2kngA12 GLY 91 HA3 -0.03 -0.03 0.28 -0.51 4.01 3.72 2kngA12 HIS 92 H -0.00 0.51 -0.20 -0.55 8.41 8.17 2kngA12 HIS 92 HA -0.01 0.04 0.65 -0.75 4.63 4.56 2kngA12 HIS 92 HB2 -0.13 -0.02 0.03 -0.04 3.26 3.11 2kngA12 HIS 92 HB3 0.12 -0.00 -0.03 -0.04 3.20 3.25 2kngA12 HIS 92 HD2 0.25 -0.07 0.00 -0.04 6.97 7.11 2kngA12 HIS 92 HE1 0.06 -0.01 0.00 -0.04 7.75 7.75 2kngA12 ASN 93 H 0.02 0.07 0.13 -0.55 8.53 8.21 2kngA12 ASN 93 HA 0.03 0.10 0.48 -0.75 4.76 4.63 2kngA12 ASN 93 HB2 0.02 -0.00 0.04 -0.04 2.88 2.90 2kngA12 ASN 93 HB3 0.00 0.04 0.10 -0.04 2.79 2.89 2kngA12 ASN 93 HD21 0.04 0.01 -0.15 -0.04 7.03 6.88 2kngA12 ASN 93 HD22 0.05 -0.05 -0.06 -0.04 7.74 7.63 2kngA12 VAL 94 H 0.04 0.27 0.17 -0.55 8.24 8.17 2kngA12 VAL 94 HA 0.07 -0.02 0.53 -0.75 4.13 3.96 2kngA12 VAL 94 HB 0.10 0.11 -0.23 -0.04 2.12 2.06 2kngA12 VAL 94 HG13 0.04 0.04 -0.10 -0.04 0.97 0.90 2kngA12 VAL 94 HG23 0.06 0.02 -0.00 -0.04 0.95 0.98 2kngA12 SER 95 H 0.04 0.07 0.11 -0.55 8.46 8.13 2kngA12 SER 95 HA 0.02 0.03 0.52 -0.75 4.49 4.30 2kngA12 SER 95 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 2kngA12 SER 95 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98 2kngA12 THR 96 H 0.01 0.08 0.19 -0.55 8.28 8.02 2kngA12 THR 96 HA 0.01 0.15 0.52 -0.75 4.39 4.32 2kngA12 THR 96 HB 0.01 0.01 0.06 -0.04 4.32 4.35 2kngA12 THR 96 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 2kngA12 ARG 97 H 0.01 0.08 0.04 -0.55 8.46 8.04 2kngA12 ARG 97 HA 0.00 0.15 0.67 -0.75 4.34 4.41 2kngA12 ARG 97 HB2 0.01 -0.03 -0.00 -0.04 1.90 1.83 2kngA12 ARG 97 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 2kngA12 ARG 97 HG2 0.00 0.09 -0.01 -0.04 1.67 1.71 2kngA12 ARG 97 HG3 0.00 -0.06 -0.40 -0.04 1.67 1.17 2kngA12 ARG 97 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2kngA12 ARG 97 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2kngA12 GLY 98 H 0.00 0.09 0.11 -0.55 8.43 8.09 2kngA12 GLY 98 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2kngA12 GLY 98 HA3 0.01 0.07 0.53 -0.51 4.01 4.10 2kngA12 ARG 99 H 0.01 0.07 0.15 -0.55 8.46 8.13 2kngA12 ARG 99 HA 0.00 0.07 0.57 -0.75 4.34 4.23 2kngA12 ARG 99 HB2 0.01 0.00 0.08 -0.04 1.90 1.94 2kngA12 ARG 99 HB3 0.00 0.01 0.07 -0.04 1.80 1.85 2kngA12 ARG 99 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.64 2kngA12 ARG 99 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2kngA12 ARG 99 HD2 0.00 -0.01 0.04 -0.04 3.22 3.22 2kngA12 ARG 99 HD3 0.00 -0.05 0.05 -0.04 3.22 3.17 2kngA12 ILE 100 H 0.00 0.05 0.12 -0.55 8.25 7.87 2kngA12 ILE 100 HA 0.02 0.13 0.53 -0.75 4.18 4.10 2kngA12 ILE 100 HB -0.00 -0.08 0.08 -0.04 1.89 1.85 2kngA12 ILE 100 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 2kngA12 ILE 100 HG13 0.00 -0.03 -0.02 -0.04 1.21 1.12 2kngA12 ILE 100 HG23 0.03 0.02 -0.10 -0.04 0.93 0.85 2kngA12 ILE 100 HD13 0.00 0.02 -0.02 -0.04 0.88 0.83 2kngA12 PRO 101 HA 0.02 0.13 0.56 -0.51 4.44 4.64 2kngA12 PRO 101 HB2 0.04 -0.06 0.05 -0.04 2.28 2.26 2kngA12 PRO 101 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 2kngA12 PRO 101 HG2 0.05 -0.02 0.10 -0.04 2.03 2.12 2kngA12 PRO 101 HG3 0.03 0.11 0.08 -0.04 2.03 2.20 2kngA12 PRO 101 HD2 0.04 0.04 0.27 -0.04 3.68 3.99 2kngA12 PRO 101 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 2kngA12 ALA 102 H 0.03 0.22 0.18 -0.55 8.40 8.29 2kngA12 ALA 102 HA 0.04 0.07 0.20 -0.75 4.34 3.90 2kngA12 ALA 102 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 2kngA12 ASP 103 H 0.04 0.10 -0.27 -0.55 8.40 7.73 2kngA12 ASP 103 HA 0.06 0.08 0.39 -0.75 4.63 4.41 2kngA12 ASP 103 HB2 0.06 0.01 0.04 -0.04 2.71 2.78 2kngA12 ASP 103 HB3 0.07 0.08 0.03 -0.04 2.70 2.84 2kngA12 VAL 104 H 0.08 0.36 -0.14 -0.55 8.24 7.99 2kngA12 VAL 104 HA 0.19 0.12 0.52 -0.75 4.13 4.21 2kngA12 VAL 104 HB 0.10 -0.02 -0.01 -0.04 2.12 2.15 2kngA12 VAL 104 HG13 0.31 0.01 0.01 -0.04 0.97 1.26 2kngA12 VAL 104 HG23 0.11 0.01 0.08 -0.04 0.95 1.11 2kngA12 ILE 105 H 0.04 0.22 -0.19 -0.55 8.25 7.77 2kngA12 ILE 105 HA -0.06 0.06 0.49 -0.75 4.18 3.91 2kngA12 ILE 105 HB 0.05 0.05 0.11 -0.04 1.89 2.06 2kngA12 ILE 105 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.34 2kngA12 ILE 105 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.01 2kngA12 ILE 105 HG23 0.13 0.00 -0.08 -0.04 0.93 0.94 2kngA12 ILE 105 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 2kngA12 ASP 106 H 0.06 0.65 -0.05 -0.55 8.40 8.51 2kngA12 ASP 106 HA 0.10 0.02 0.44 -0.75 4.63 4.43 2kngA12 ASP 106 HB2 0.05 -0.00 0.10 -0.04 2.71 2.81 2kngA12 ASP 106 HB3 0.05 0.10 0.16 -0.04 2.70 2.96 2kngA12 ALA 107 H 0.03 0.50 -0.14 -0.55 8.40 8.23 2kngA12 ALA 107 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2kngA12 ALA 107 HB3 0.21 0.05 0.15 -0.04 1.41 1.78 2kngA12 TYR 108 H -0.43 0.58 -0.16 -0.55 8.29 7.72 2kngA12 TYR 108 HA -2.38 0.04 0.43 -0.75 4.56 1.89 2kngA12 TYR 108 HB2 -1.03 0.00 0.12 -0.04 3.06 2.11 2kngA12 TYR 108 HB3 -0.61 0.09 0.23 -0.04 2.98 2.65 2kngA12 TYR 108 HD2 -1.03 0.04 -0.01 -0.04 7.15 6.12 2kngA12 TYR 108 HE2 -0.31 -0.01 -0.07 -0.04 6.85 6.42 2kngA12 HIS 109 H -0.25 0.58 -0.08 -0.55 8.41 8.12 2kngA12 HIS 109 HA -0.47 0.01 0.43 -0.75 4.63 3.84 2kngA12 HIS 109 HB2 -0.10 0.07 0.17 -0.04 3.26 3.36 2kngA12 HIS 109 HB3 -0.12 -0.05 0.03 -0.04 3.20 3.02 2kngA12 HIS 109 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 2kngA12 HIS 109 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 2kngA12 ALA 110 H -0.10 0.67 -0.10 -0.55 8.40 8.33 2kngA12 ALA 110 HA -0.03 -0.05 0.45 -0.75 4.34 3.95 2kngA12 ALA 110 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2kngA12 ALA 111 H -0.17 0.48 -0.13 -0.55 8.40 8.03 2kngA12 ALA 111 HA 0.09 -0.01 0.32 -0.75 4.34 3.99 2kngA12 ALA 111 HB3 0.17 0.04 0.10 -0.04 1.41 1.68 2kngA12 THR 112 H -0.23 0.25 -0.27 -0.55 8.28 7.48 2kngA12 THR 112 HA 0.01 0.39 0.78 -0.75 4.39 4.82 2kngA12 THR 112 HB -0.11 -0.02 0.03 -0.04 4.32 4.18 2kngA12 THR 112 HG23 -0.34 0.00 -0.03 -0.04 1.22 0.81 2kngA12 LEU 113 H -0.06 0.62 0.11 -0.55 8.37 8.48 2kngA12 LEU 113 HA 0.01 0.03 0.49 -0.75 4.35 4.12 2kngA12 LEU 113 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 2kngA12 LEU 113 HB3 -0.04 0.06 0.14 -0.04 1.64 1.76 2kngA12 LEU 113 HG -0.07 -0.04 -0.15 -0.04 1.64 1.34 2kngA12 LEU 113 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2kngA12 LEU 113 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2kngA12 GLU 114 H -0.02 0.52 -0.00 -0.55 8.60 8.55 2kngA12 GLU 114 HA -0.05 -0.08 0.43 -0.75 4.29 3.84 2kngA12 GLU 114 HB2 -0.01 0.03 0.15 -0.04 2.09 2.23 2kngA12 GLU 114 HB3 0.01 0.11 0.10 -0.04 1.99 2.17 2kngA12 GLU 114 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 2kngA12 GLU 114 HG3 0.00 -0.07 0.04 -0.04 2.34 2.27 2kngA12 HIS 115 H -0.06 0.09 0.23 -0.55 8.41 8.11 2kngA12 HIS 115 HA -0.11 -0.01 0.35 -0.75 4.63 4.10 2kngA12 HIS 115 HB2 -0.03 -0.07 -0.05 -0.04 3.26 3.07 2kngA12 HIS 115 HB3 0.00 0.11 0.00 -0.04 3.20 3.28 2kngA12 HIS 115 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 2kngA12 HIS 115 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 2kngA12 HIS 116 H -0.29 0.42 -0.44 -0.55 8.41 7.56 2kngA12 HIS 116 HA 0.06 0.16 0.26 -0.75 4.63 4.36 2kngA12 HIS 116 HB2 0.09 0.04 0.02 -0.04 3.26 3.38 2kngA12 HIS 116 HB3 0.05 -0.04 0.16 -0.04 3.20 3.33 2kngA12 HIS 116 HD2 -0.01 0.03 0.06 -0.04 6.97 7.00 2kngA12 HIS 116 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.60 2kngA12 HIS 117 H 0.20 0.44 -0.42 -0.55 8.41 8.08 2kngA12 HIS 117 HA 0.01 -0.08 0.35 -0.75 4.63 4.15 2kngA12 HIS 117 HB2 0.02 -0.06 0.06 -0.04 3.26 3.24 2kngA12 HIS 117 HB3 0.02 0.16 0.13 -0.04 3.20 3.47 2kngA12 HIS 117 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.83 2kngA12 HIS 117 HE1 0.06 -0.07 -0.07 -0.04 7.75 7.63 2kngA12 HIS 118 H -0.40 0.18 0.27 -0.55 8.41 7.92 2kngA12 HIS 118 HA -0.31 0.05 0.65 -0.75 4.63 4.27 2kngA12 HIS 118 HB2 -0.28 -0.10 0.12 -0.04 3.26 2.97 2kngA12 HIS 118 HB3 -0.14 0.13 -0.12 -0.04 3.20 3.03 2kngA12 HIS 118 HD2 -0.17 0.19 -0.07 -0.04 6.97 6.87 2kngA12 HIS 118 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 2kngA12 HIS 119 H -0.22 0.09 0.14 -0.55 8.41 7.87 2kngA12 HIS 119 HA -0.25 0.11 0.53 -0.75 4.63 4.27 2kngA12 HIS 119 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.22 2kngA12 HIS 119 HB3 -0.05 0.05 0.08 -0.04 3.20 3.24 2kngA12 HIS 119 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 2kngA12 HIS 119 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 2kngA12 HIS 120 H -0.07 0.11 0.08 -0.55 8.41 7.98 2kngA12 HIS 120 HA 0.06 0.16 0.37 -0.75 4.63 4.47 2kngA12 HIS 120 HB2 0.07 -0.01 0.10 -0.04 3.26 3.38 2kngA12 HIS 120 HB3 0.05 0.02 0.08 -0.04 3.20 3.31 2kngA12 HIS 120 HD2 0.01 0.04 -0.01 -0.04 6.97 6.96 2kngA12 HIS 120 HE1 0.02 0.00 0.02 -0.04 7.75 7.74