============================================================================= 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 -4.434 -26.888 1.113 -99.200 -91.000 TRP6 21 1.020 -5.958 -27.709 -0.551 -99.200 -91.000 HIS 27 0.900 -7.315 -32.677 -0.825 -99.200 -91.000 TYR 43 0.840 -3.959 -22.603 -2.223 -99.200 -91.000 HIS 44 0.900 -6.802 -20.057 -6.075 -99.200 -91.000 HIS 50 0.900 -16.417 -19.203 -3.101 -99.200 -91.000 HIS 51 0.900 -19.417 -23.552 1.960 -99.200 -91.000 HIS 52 0.900 -15.204 -16.569 7.613 -99.200 -91.000 HIS 53 0.900 -22.593 -17.328 3.577 -99.200 -91.000 HIS 54 0.900 -18.544 -17.575 10.619 -99.200 -91.000 HIS 55 0.900 -15.415 -10.364 12.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kngA18 SER 66 HA 0.01 -0.02 0.20 -0.75 4.49 3.93 2kngA18 SER 66 HB2 0.01 -0.07 0.08 -0.04 3.95 3.92 2kngA18 SER 66 HB3 0.01 0.02 -0.05 -0.04 3.93 3.88 2kngA18 GLY 67 H 0.01 0.22 0.12 -0.55 8.43 8.22 2kngA18 GLY 67 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2kngA18 GLY 67 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 2kngA18 SER 68 H 0.01 0.16 0.13 -0.55 8.46 8.20 2kngA18 SER 68 HA 0.01 0.03 0.41 -0.75 4.49 4.19 2kngA18 SER 68 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2kngA18 SER 68 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2kngA18 GLY 69 H 0.01 0.14 0.19 -0.55 8.43 8.23 2kngA18 GLY 69 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 2kngA18 GLY 69 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 2kngA18 ARG 70 H 0.01 0.15 -0.23 -0.55 8.46 7.84 2kngA18 ARG 70 HA 0.01 0.08 0.24 -0.75 4.34 3.92 2kngA18 ARG 70 HB2 0.01 -0.07 -0.06 -0.04 1.90 1.74 2kngA18 ARG 70 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 2kngA18 ARG 70 HG2 0.01 0.03 0.12 -0.04 1.67 1.79 2kngA18 ARG 70 HG3 0.01 0.00 0.07 -0.04 1.67 1.70 2kngA18 ARG 70 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 2kngA18 ARG 70 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2kngA18 GLY 71 H 0.01 0.39 -0.53 -0.55 8.43 7.75 2kngA18 GLY 71 HA2 0.02 0.00 0.16 -0.51 4.01 3.68 2kngA18 GLY 71 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 2kngA18 ARG 72 H 0.01 0.41 -0.34 -0.55 8.46 7.99 2kngA18 ARG 72 HA 0.01 -0.01 0.50 -0.75 4.34 4.09 2kngA18 ARG 72 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2kngA18 ARG 72 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 2kngA18 ARG 72 HG2 0.01 -0.07 0.02 -0.04 1.67 1.58 2kngA18 ARG 72 HG3 0.01 0.21 -0.11 -0.04 1.67 1.74 2kngA18 ARG 72 HD2 0.01 -0.09 0.12 -0.04 3.22 3.22 2kngA18 ARG 72 HD3 0.01 -0.02 0.05 -0.04 3.22 3.21 2kngA18 GLY 73 H 0.02 0.09 0.17 -0.55 8.43 8.17 2kngA18 GLY 73 HA2 0.02 0.08 0.45 -0.51 4.01 4.05 2kngA18 GLY 73 HA3 0.02 -0.02 0.29 -0.51 4.01 3.80 2kngA18 ALA 74 H 0.02 0.14 0.08 -0.55 8.40 8.09 2kngA18 ALA 74 HA 0.01 0.15 0.45 -0.75 4.34 4.19 2kngA18 ALA 74 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2kngA18 ILE 75 H 0.01 0.65 -0.72 -0.55 8.25 7.64 2kngA18 ILE 75 HA 0.00 0.05 0.74 -0.75 4.18 4.23 2kngA18 ILE 75 HB 0.01 0.02 -0.20 -0.04 1.89 1.68 2kngA18 ILE 75 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.38 2kngA18 ILE 75 HG13 0.00 0.08 -0.56 -0.04 1.21 0.69 2kngA18 ILE 75 HG23 -0.00 -0.06 -0.32 -0.04 0.93 0.50 2kngA18 ILE 75 HD13 -0.00 0.03 -0.18 -0.04 0.88 0.69 2kngA18 ASP 76 H -0.00 -0.07 0.16 -0.55 8.40 7.94 2kngA18 ASP 76 HA 0.00 0.27 0.79 -0.75 4.63 4.93 2kngA18 ASP 76 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 2kngA18 ASP 76 HB3 -0.00 -0.11 0.15 -0.04 2.70 2.70 2kngA18 ARG 77 H -0.00 -0.17 0.19 -0.55 8.46 7.93 2kngA18 ARG 77 HA -0.00 0.24 0.68 -0.75 4.34 4.50 2kngA18 ARG 77 HB2 -0.00 -0.03 -0.00 -0.04 1.90 1.82 2kngA18 ARG 77 HB3 -0.00 0.01 0.07 -0.04 1.80 1.83 2kngA18 ARG 77 HG2 -0.00 0.04 0.04 -0.04 1.67 1.71 2kngA18 ARG 77 HG3 -0.00 0.10 -0.38 -0.04 1.67 1.35 2kngA18 ARG 77 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2kngA18 ARG 77 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2kngA18 GLU 78 H -0.01 -0.11 0.12 -0.55 8.60 8.05 2kngA18 GLU 78 HA -0.02 0.14 0.41 -0.75 4.29 4.07 2kngA18 GLU 78 HB2 -0.01 0.04 0.21 -0.04 2.09 2.28 2kngA18 GLU 78 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.10 2kngA18 GLU 78 HG2 -0.01 0.12 0.08 -0.04 2.34 2.49 2kngA18 GLU 78 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 2kngA18 GLN 79 H -0.03 0.70 0.24 -0.55 8.47 8.84 2kngA18 GLN 79 HA -0.10 0.06 0.28 -0.75 4.36 3.85 2kngA18 GLN 79 HB2 -0.04 0.03 0.14 -0.04 2.15 2.24 2kngA18 GLN 79 HB3 -0.11 0.02 0.03 -0.04 2.02 1.92 2kngA18 GLN 79 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.35 2kngA18 GLN 79 HG3 0.01 0.05 0.02 -0.04 2.39 2.42 2kngA18 GLN 79 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 2kngA18 GLN 79 HE22 0.14 0.04 -0.05 -0.04 7.69 7.78 2kngA18 SER 80 H -0.05 0.09 -0.21 -0.55 8.46 7.74 2kngA18 SER 80 HA -0.07 0.09 0.48 -0.75 4.49 4.24 2kngA18 SER 80 HB2 -0.02 0.09 0.01 -0.04 3.95 3.99 2kngA18 SER 80 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 2kngA18 ALA 81 H -0.03 0.07 -0.14 -0.55 8.40 7.75 2kngA18 ALA 81 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2kngA18 ALA 81 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 2kngA18 ALA 82 H -0.06 0.47 -0.16 -0.55 8.40 8.11 2kngA18 ALA 82 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2kngA18 ALA 82 HB3 -0.08 0.02 0.00 -0.04 1.41 1.31 2kngA18 ILE 83 H -0.22 0.59 -0.12 -0.55 8.25 7.95 2kngA18 ILE 83 HA -0.18 0.04 0.44 -0.75 4.18 3.72 2kngA18 ILE 83 HB -0.18 0.07 0.16 -0.04 1.89 1.89 2kngA18 ILE 83 HG12 -1.57 -0.02 0.01 -0.04 1.49 -0.12 2kngA18 ILE 83 HG13 -0.88 0.07 0.06 -0.04 1.21 0.41 2kngA18 ILE 83 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2kngA18 ILE 83 HD13 -0.37 -0.03 -0.02 -0.04 0.88 0.41 2kngA18 ARG 84 H -0.02 0.57 -0.10 -0.55 8.46 8.36 2kngA18 ARG 84 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2kngA18 ARG 84 HB2 0.00 0.05 0.08 -0.04 1.90 1.99 2kngA18 ARG 84 HB3 0.01 0.05 0.15 -0.04 1.80 1.97 2kngA18 ARG 84 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2kngA18 ARG 84 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 2kngA18 ARG 84 HD2 0.01 0.16 -0.03 -0.04 3.22 3.31 2kngA18 ARG 84 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 2kngA18 GLU 85 H 0.04 0.60 -0.11 -0.55 8.60 8.58 2kngA18 GLU 85 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2kngA18 GLU 85 HB2 0.03 0.05 0.12 -0.04 2.09 2.24 2kngA18 GLU 85 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 2kngA18 GLU 85 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.26 2kngA18 GLU 85 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 2kngA18 TRP 86 H 0.24 0.65 -0.04 -0.55 7.97 8.27 2kngA18 TRP 86 HA 0.02 0.01 0.38 -0.75 4.62 4.28 2kngA18 TRP 86 HB2 0.09 0.03 0.11 -0.04 3.23 3.41 2kngA18 TRP 86 HB3 0.03 0.04 0.17 -0.04 3.23 3.43 2kngA18 TRP 86 HD1 0.09 0.01 -0.00 -0.04 7.22 7.27 2kngA18 TRP 86 HE1 0.05 0.03 -0.03 -0.04 10.20 10.21 2kngA18 TRP 86 HE3 0.15 0.07 -0.09 -0.04 7.59 7.67 2kngA18 TRP 86 HZ2 0.13 0.02 -0.07 -0.04 7.44 7.49 2kngA18 TRP 86 HZ3 0.18 0.00 -0.05 -0.04 7.13 7.22 2kngA18 TRP 86 HH2 0.14 -0.04 -0.29 -0.04 7.19 6.96 2kngA18 ALA 87 H 0.26 0.63 -0.23 -0.55 8.40 8.52 2kngA18 ALA 87 HA -0.24 -0.04 0.37 -0.75 4.34 3.68 2kngA18 ALA 87 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 2kngA18 ARG 88 H -0.03 0.54 -0.12 -0.55 8.46 8.30 2kngA18 ARG 88 HA -0.08 0.03 0.43 -0.75 4.34 3.96 2kngA18 ARG 88 HB2 -0.02 0.05 0.12 -0.04 1.90 2.02 2kngA18 ARG 88 HB3 -0.03 0.07 0.18 -0.04 1.80 1.98 2kngA18 ARG 88 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.52 2kngA18 ARG 88 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.62 2kngA18 ARG 88 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2kngA18 ARG 88 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2kngA18 ARG 89 H -0.12 0.66 -0.04 -0.55 8.46 8.40 2kngA18 ARG 89 HA -0.12 -0.00 0.42 -0.75 4.34 3.89 2kngA18 ARG 89 HB2 -0.18 0.10 0.15 -0.04 1.90 1.93 2kngA18 ARG 89 HB3 -0.12 -0.04 0.02 -0.04 1.80 1.62 2kngA18 ARG 89 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 2kngA18 ARG 89 HG3 -0.03 0.09 0.03 -0.04 1.67 1.71 2kngA18 ARG 89 HD2 0.06 -0.02 -0.13 -0.04 3.22 3.08 2kngA18 ARG 89 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2kngA18 ASN 90 H -0.51 0.42 -0.25 -0.55 8.53 7.65 2kngA18 ASN 90 HA -0.40 0.11 0.66 -0.75 4.76 4.37 2kngA18 ASN 90 HB2 -1.44 0.06 0.08 -0.04 2.88 1.55 2kngA18 ASN 90 HB3 -1.10 -0.07 0.11 -0.04 2.79 1.69 2kngA18 ASN 90 HD21 -1.30 0.51 0.09 -0.04 7.03 6.28 2kngA18 ASN 90 HD22 -0.61 -0.07 -0.04 -0.04 7.74 6.98 2kngA18 GLY 91 H -0.29 0.31 -0.33 -0.55 8.43 7.57 2kngA18 GLY 91 HA2 -0.12 0.04 0.32 -0.51 4.01 3.73 2kngA18 GLY 91 HA3 -0.14 -0.01 0.38 -0.51 4.01 3.73 2kngA18 HIS 92 H -0.29 0.49 -0.08 -0.55 8.41 7.98 2kngA18 HIS 92 HA -0.06 0.06 0.55 -0.75 4.63 4.43 2kngA18 HIS 92 HB2 -0.11 -0.03 -0.01 -0.04 3.26 3.08 2kngA18 HIS 92 HB3 -0.02 -0.09 0.01 -0.04 3.20 3.06 2kngA18 HIS 92 HD2 -0.68 -0.05 -0.08 -0.04 6.97 6.12 2kngA18 HIS 92 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.57 2kngA18 ASN 93 H 0.07 0.09 0.11 -0.55 8.53 8.25 2kngA18 ASN 93 HA 0.03 0.11 0.42 -0.75 4.76 4.56 2kngA18 ASN 93 HB2 0.03 0.05 0.11 -0.04 2.88 3.02 2kngA18 ASN 93 HB3 0.03 -0.06 0.19 -0.04 2.79 2.90 2kngA18 ASN 93 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2kngA18 ASN 93 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2kngA18 VAL 94 H 0.03 0.35 0.23 -0.55 8.24 8.29 2kngA18 VAL 94 HA 0.03 0.02 0.67 -0.75 4.13 4.10 2kngA18 VAL 94 HB 0.03 0.07 -0.01 -0.04 2.12 2.18 2kngA18 VAL 94 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.82 2kngA18 VAL 94 HG23 0.03 0.06 -0.10 -0.04 0.95 0.90 2kngA18 SER 95 H 0.02 0.16 0.08 -0.55 8.46 8.17 2kngA18 SER 95 HA 0.01 0.08 0.59 -0.75 4.49 4.42 2kngA18 SER 95 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 2kngA18 SER 95 HB3 0.01 0.19 -0.07 -0.04 3.93 4.03 2kngA18 THR 96 H 0.00 0.09 0.17 -0.55 8.28 8.00 2kngA18 THR 96 HA 0.00 0.17 0.54 -0.75 4.39 4.36 2kngA18 THR 96 HB 0.00 0.04 0.07 -0.04 4.32 4.39 2kngA18 THR 96 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2kngA18 ARG 97 H 0.00 -0.19 -0.09 -0.55 8.46 7.63 2kngA18 ARG 97 HA 0.00 0.20 0.71 -0.75 4.34 4.50 2kngA18 ARG 97 HB2 0.00 0.02 0.03 -0.04 1.90 1.92 2kngA18 ARG 97 HB3 0.00 0.07 -0.23 -0.04 1.80 1.61 2kngA18 ARG 97 HG2 0.00 -0.12 -0.01 -0.04 1.67 1.50 2kngA18 ARG 97 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2kngA18 ARG 97 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2kngA18 ARG 97 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 2kngA18 GLY 98 H 0.01 -0.19 0.04 -0.55 8.43 7.75 2kngA18 GLY 98 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 2kngA18 GLY 98 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 2kngA18 ARG 99 H 0.01 0.06 0.12 -0.55 8.46 8.09 2kngA18 ARG 99 HA 0.01 0.09 0.47 -0.75 4.34 4.15 2kngA18 ARG 99 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2kngA18 ARG 99 HB3 0.01 0.07 0.05 -0.04 1.80 1.88 2kngA18 ARG 99 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2kngA18 ARG 99 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2kngA18 ARG 99 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2kngA18 ARG 99 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2kngA18 ILE 100 H 0.01 0.10 0.14 -0.55 8.25 7.95 2kngA18 ILE 100 HA 0.03 0.16 0.71 -0.75 4.18 4.32 2kngA18 ILE 100 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 2kngA18 ILE 100 HG12 0.02 0.08 -0.06 -0.04 1.49 1.49 2kngA18 ILE 100 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 2kngA18 ILE 100 HG23 0.04 0.03 -0.12 -0.04 0.93 0.85 2kngA18 ILE 100 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2kngA18 PRO 101 HA 0.03 0.09 0.50 -0.51 4.44 4.54 2kngA18 PRO 101 HB2 0.04 -0.15 0.08 -0.04 2.28 2.21 2kngA18 PRO 101 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2kngA18 PRO 101 HG2 0.04 0.24 0.15 -0.04 2.03 2.42 2kngA18 PRO 101 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2kngA18 PRO 101 HD2 0.05 0.11 0.26 -0.04 3.68 4.06 2kngA18 PRO 101 HD3 0.03 0.17 0.31 -0.04 3.65 4.13 2kngA18 ALA 102 H 0.03 0.23 0.21 -0.55 8.40 8.32 2kngA18 ALA 102 HA 0.04 0.09 0.36 -0.75 4.34 4.08 2kngA18 ALA 102 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2kngA18 ASP 103 H 0.03 0.10 -0.18 -0.55 8.40 7.81 2kngA18 ASP 103 HA 0.04 0.10 0.43 -0.75 4.63 4.45 2kngA18 ASP 103 HB2 0.03 0.02 0.09 -0.04 2.71 2.80 2kngA18 ASP 103 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 2kngA18 VAL 104 H 0.06 0.26 -0.29 -0.55 8.24 7.73 2kngA18 VAL 104 HA 0.15 0.10 0.52 -0.75 4.13 4.14 2kngA18 VAL 104 HB 0.12 0.09 0.07 -0.04 2.12 2.35 2kngA18 VAL 104 HG13 0.32 0.01 -0.08 -0.04 0.97 1.18 2kngA18 VAL 104 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 2kngA18 ILE 105 H 0.08 0.38 -0.09 -0.55 8.25 8.07 2kngA18 ILE 105 HA -0.00 0.05 0.51 -0.75 4.18 3.99 2kngA18 ILE 105 HB 0.07 0.04 0.15 -0.04 1.89 2.11 2kngA18 ILE 105 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 2kngA18 ILE 105 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 2kngA18 ILE 105 HG23 0.13 0.00 -0.08 -0.04 0.93 0.95 2kngA18 ILE 105 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 2kngA18 ASP 106 H 0.09 0.66 -0.08 -0.55 8.40 8.53 2kngA18 ASP 106 HA 0.16 0.02 0.45 -0.75 4.63 4.50 2kngA18 ASP 106 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 2kngA18 ASP 106 HB3 0.07 0.09 0.16 -0.04 2.70 2.98 2kngA18 ALA 107 H 0.10 0.51 -0.16 -0.55 8.40 8.30 2kngA18 ALA 107 HA 0.11 0.00 0.39 -0.75 4.34 4.09 2kngA18 ALA 107 HB3 0.25 0.05 0.14 -0.04 1.41 1.80 2kngA18 TYR 108 H -0.03 0.57 -0.21 -0.55 8.29 8.07 2kngA18 TYR 108 HA -1.81 0.03 0.45 -0.75 4.56 2.47 2kngA18 TYR 108 HB2 -0.93 0.01 0.11 -0.04 3.06 2.21 2kngA18 TYR 108 HB3 -0.50 0.12 0.22 -0.04 2.98 2.78 2kngA18 TYR 108 HD2 -1.36 0.04 -0.04 -0.04 7.15 5.74 2kngA18 TYR 108 HE2 -0.41 0.00 -0.08 -0.04 6.85 6.33 2kngA18 HIS 109 H -0.11 0.56 -0.06 -0.55 8.41 8.26 2kngA18 HIS 109 HA -0.37 -0.00 0.41 -0.75 4.63 3.91 2kngA18 HIS 109 HB2 -0.04 0.08 0.18 -0.04 3.26 3.43 2kngA18 HIS 109 HB3 -0.09 -0.03 0.05 -0.04 3.20 3.08 2kngA18 HIS 109 HD2 0.03 0.01 -0.16 -0.04 6.97 6.80 2kngA18 HIS 109 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 2kngA18 ALA 110 H -0.02 0.68 -0.12 -0.55 8.40 8.39 2kngA18 ALA 110 HA -0.09 -0.05 0.49 -0.75 4.34 3.93 2kngA18 ALA 110 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2kngA18 ALA 111 H -0.15 0.53 -0.11 -0.55 8.40 8.12 2kngA18 ALA 111 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2kngA18 ALA 111 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2kngA18 THR 112 H -0.48 0.51 -0.04 -0.55 8.28 7.72 2kngA18 THR 112 HA -0.26 0.09 0.51 -0.75 4.39 3.97 2kngA18 THR 112 HB -0.32 -0.02 0.02 -0.04 4.32 3.96 2kngA18 THR 112 HG23 -0.88 0.01 -0.02 -0.04 1.22 0.30 2kngA18 LEU 113 H -0.26 0.55 0.03 -0.55 8.37 8.14 2kngA18 LEU 113 HA -0.21 0.09 0.55 -0.75 4.35 4.02 2kngA18 LEU 113 HB2 -0.19 -0.06 0.09 -0.04 1.64 1.43 2kngA18 LEU 113 HB3 -0.37 0.06 0.11 -0.04 1.64 1.40 2kngA18 LEU 113 HG -0.47 -0.02 -0.17 -0.04 1.64 0.94 2kngA18 LEU 113 HD13 -0.15 0.00 0.03 -0.04 0.93 0.78 2kngA18 LEU 113 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.61 2kngA18 GLU 114 H -0.25 0.33 -0.18 -0.55 8.60 7.96 2kngA18 GLU 114 HA -0.15 0.08 0.38 -0.75 4.29 3.85 2kngA18 GLU 114 HB2 -0.09 0.23 -0.16 -0.04 2.09 2.02 2kngA18 GLU 114 HB3 -0.11 0.09 -0.10 -0.04 1.99 1.83 2kngA18 GLU 114 HG2 0.03 -0.19 -0.02 -0.04 2.34 2.13 2kngA18 GLU 114 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 2kngA18 HIS 115 H -0.35 0.15 0.04 -0.55 8.41 7.70 2kngA18 HIS 115 HA -0.13 0.13 0.23 -0.75 4.63 4.10 2kngA18 HIS 115 HB2 -0.37 -0.04 0.06 -0.04 3.26 2.87 2kngA18 HIS 115 HB3 -0.14 0.02 0.05 -0.04 3.20 3.08 2kngA18 HIS 115 HD2 -0.13 -0.01 0.04 -0.04 6.97 6.82 2kngA18 HIS 115 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.61 2kngA18 HIS 116 H -0.30 0.04 -0.42 -0.55 8.41 7.19 2kngA18 HIS 116 HA -0.37 0.08 0.51 -0.75 4.63 4.10 2kngA18 HIS 116 HB2 -0.04 0.04 -0.01 -0.04 3.26 3.21 2kngA18 HIS 116 HB3 -0.06 -0.02 0.12 -0.04 3.20 3.20 2kngA18 HIS 116 HD2 0.06 0.04 -0.08 -0.04 6.97 6.95 2kngA18 HIS 116 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 2kngA18 HIS 117 H -0.11 0.61 -0.25 -0.55 8.41 8.11 2kngA18 HIS 117 HA -0.42 -0.06 0.44 -0.75 4.63 3.84 2kngA18 HIS 117 HB2 -0.18 0.01 0.15 -0.04 3.26 3.20 2kngA18 HIS 117 HB3 -0.19 0.08 0.22 -0.04 3.20 3.26 2kngA18 HIS 117 HD2 -0.21 0.09 0.04 -0.04 6.97 6.84 2kngA18 HIS 117 HE1 0.00 -0.07 -0.03 -0.04 7.75 7.61 2kngA18 HIS 118 H -0.34 0.47 0.19 -0.55 8.41 8.18 2kngA18 HIS 118 HA -0.00 0.12 0.55 -0.75 4.63 4.54 2kngA18 HIS 118 HB2 0.02 -0.05 0.10 -0.04 3.26 3.30 2kngA18 HIS 118 HB3 0.02 -0.04 0.07 -0.04 3.20 3.21 2kngA18 HIS 118 HD2 0.06 -0.04 0.06 -0.04 6.97 7.01 2kngA18 HIS 118 HE1 0.06 -0.00 0.01 -0.04 7.75 7.78 2kngA18 HIS 119 H -0.32 0.02 -0.00 -0.55 8.41 7.56 2kngA18 HIS 119 HA 0.05 0.09 0.60 -0.75 4.63 4.62 2kngA18 HIS 119 HB2 0.00 -0.08 0.09 -0.04 3.26 3.24 2kngA18 HIS 119 HB3 -0.01 0.01 0.08 -0.04 3.20 3.25 2kngA18 HIS 119 HD2 -0.07 0.01 0.06 -0.04 6.97 6.92 2kngA18 HIS 119 HE1 -0.31 0.04 -0.06 -0.04 7.75 7.37 2kngA18 HIS 120 H 0.27 0.08 0.03 -0.55 8.41 8.24 2kngA18 HIS 120 HA 0.13 0.16 0.30 -0.75 4.63 4.47 2kngA18 HIS 120 HB2 0.08 0.01 0.08 -0.04 3.26 3.39 2kngA18 HIS 120 HB3 0.10 -0.02 0.07 -0.04 3.20 3.31 2kngA18 HIS 120 HD2 0.08 -0.01 0.01 -0.04 6.97 7.00 2kngA18 HIS 120 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74