============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 -3.961 1.471 16.991 -99.200 -91.000 TYR 10 0.840 -6.657 -6.918 10.707 -99.200 -91.000 HIS 25 0.900 5.955 -8.732 3.801 -99.200 -91.000 PHE 38 1.000 -4.885 8.883 7.496 -99.200 -91.000 PHE 44 1.000 -3.870 2.861 1.441 -99.200 -91.000 TYR 47 0.840 -2.282 9.896 -1.769 -99.200 -91.000 HIS 49 0.900 -9.446 4.528 -8.392 -99.200 -91.000 TYR 61 0.840 4.942 -2.263 6.719 -99.200 -91.000 HIS 63 0.900 4.573 -8.540 10.367 -99.200 -91.000 HIS 95 0.900 -17.405 -15.350 2.874 -99.200 -91.000 HIS 96 0.900 -20.251 -11.475 7.336 -99.200 -91.000 HIS 97 0.900 -24.686 -7.849 3.756 -99.200 -91.000 HIS 98 0.900 -21.077 -11.899 -4.673 -99.200 -91.000 HIS 99 0.900 -26.346 -6.721 -1.333 -99.200 -91.000 HIS 100 0.900 -22.936 -3.735 -5.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjkA7 MET 1 HA -0.01 -0.12 0.19 -0.75 4.52 3.82 2kjkA7 MET 1 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 2kjkA7 MET 1 HB3 -0.01 0.00 -0.02 -0.04 2.03 1.96 2kjkA7 MET 1 HG2 -0.01 0.00 0.01 -0.04 2.63 2.60 2kjkA7 MET 1 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 2kjkA7 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2kjkA7 VAL 2 H -0.01 0.04 0.06 -0.55 8.24 7.77 2kjkA7 VAL 2 HA -0.01 -0.11 0.37 -0.75 4.13 3.62 2kjkA7 VAL 2 HB -0.01 0.23 0.08 -0.04 2.12 2.38 2kjkA7 VAL 2 HG13 -0.04 0.04 -0.02 -0.04 0.97 0.91 2kjkA7 VAL 2 HG23 -0.05 -0.04 -0.12 -0.04 0.95 0.70 2kjkA7 LYS 3 H 0.00 0.01 0.03 -0.55 8.42 7.91 2kjkA7 LYS 3 HA 0.01 0.17 0.35 -0.75 4.32 4.10 2kjkA7 LYS 3 HB2 0.01 -0.09 0.07 -0.04 1.87 1.82 2kjkA7 LYS 3 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 2kjkA7 LYS 3 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 2kjkA7 LYS 3 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2kjkA7 LYS 3 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2kjkA7 LYS 3 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2kjkA7 LYS 3 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2kjkA7 LYS 3 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2kjkA7 VAL 4 H 0.03 -0.08 -0.17 -0.55 8.24 7.47 2kjkA7 VAL 4 HA 0.05 0.01 0.39 -0.75 4.13 3.82 2kjkA7 VAL 4 HB 0.09 -0.07 0.02 -0.04 2.12 2.12 2kjkA7 VAL 4 HG13 0.04 -0.00 0.03 -0.04 0.97 0.99 2kjkA7 VAL 4 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 2kjkA7 THR 5 H 0.06 0.03 0.16 -0.55 8.28 7.98 2kjkA7 THR 5 HA 0.06 0.17 0.42 -0.75 4.39 4.29 2kjkA7 THR 5 HB 0.05 -0.12 0.09 -0.04 4.32 4.30 2kjkA7 THR 5 HG23 0.04 0.02 -0.10 -0.04 1.22 1.13 2kjkA7 TYR 6 H 0.12 -0.05 -0.10 -0.55 8.29 7.71 2kjkA7 TYR 6 HA 0.03 -0.08 0.31 -0.75 4.56 4.06 2kjkA7 TYR 6 HB2 0.02 -0.06 -0.21 -0.04 3.06 2.77 2kjkA7 TYR 6 HB3 0.02 0.28 -0.02 -0.04 2.98 3.22 2kjkA7 TYR 6 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 2kjkA7 TYR 6 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 2kjkA7 ASP 7 H -0.25 0.11 -0.03 -0.55 8.40 7.68 2kjkA7 ASP 7 HA -0.14 0.02 0.49 -0.75 4.63 4.25 2kjkA7 ASP 7 HB2 0.02 0.25 -0.22 -0.04 2.71 2.72 2kjkA7 ASP 7 HB3 -0.01 -0.10 -0.01 -0.04 2.70 2.54 2kjkA7 GLY 8 H -0.18 0.09 0.03 -0.55 8.43 7.82 2kjkA7 GLY 8 HA2 -0.15 0.20 0.55 -0.51 4.01 4.10 2kjkA7 GLY 8 HA3 -0.14 -0.05 0.25 -0.51 4.01 3.56 2kjkA7 VAL 9 H -0.07 0.15 0.30 -0.55 8.24 8.08 2kjkA7 VAL 9 HA 0.13 0.17 0.93 -0.75 4.13 4.60 2kjkA7 VAL 9 HB 0.04 -0.08 0.15 -0.04 2.12 2.19 2kjkA7 VAL 9 HG13 0.10 0.05 0.03 -0.04 0.97 1.11 2kjkA7 VAL 9 HG23 0.01 0.04 -0.00 -0.04 0.95 0.95 2kjkA7 TYR 10 H 0.34 0.16 0.17 -0.55 8.29 8.42 2kjkA7 TYR 10 HA 0.02 0.24 0.58 -0.75 4.56 4.65 2kjkA7 TYR 10 HB2 0.01 -0.08 0.11 -0.04 3.06 3.06 2kjkA7 TYR 10 HB3 0.02 0.05 -0.04 -0.04 2.98 2.96 2kjkA7 TYR 10 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.02 2kjkA7 TYR 10 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 2kjkA7 VAL 11 H 0.04 0.19 0.26 -0.55 8.24 8.18 2kjkA7 VAL 11 HA 0.06 0.16 0.89 -0.75 4.13 4.49 2kjkA7 VAL 11 HB 0.02 -0.10 0.09 -0.04 2.12 2.07 2kjkA7 VAL 11 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.70 2kjkA7 VAL 11 HG23 -0.01 0.09 -0.04 -0.04 0.95 0.94 2kjkA7 LEU 12 H 0.05 0.69 0.37 -0.55 8.37 8.93 2kjkA7 LEU 12 HA 0.06 0.12 0.70 -0.75 4.35 4.47 2kjkA7 LEU 12 HB2 0.05 -0.05 -0.03 -0.04 1.64 1.56 2kjkA7 LEU 12 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 2kjkA7 LEU 12 HG 0.03 0.01 -0.28 -0.04 1.64 1.36 2kjkA7 LEU 12 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 2kjkA7 LEU 12 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2kjkA7 SER 13 H 0.02 0.20 0.24 -0.55 8.46 8.37 2kjkA7 SER 13 HA 0.02 0.11 0.56 -0.75 4.49 4.43 2kjkA7 SER 13 HB2 0.02 -0.04 -0.09 -0.04 3.95 3.80 2kjkA7 SER 13 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 2kjkA7 VAL 14 H 0.01 0.26 0.12 -0.55 8.24 8.08 2kjkA7 VAL 14 HA -0.01 0.22 0.91 -0.75 4.13 4.50 2kjkA7 VAL 14 HB -0.04 -0.05 -0.20 -0.04 2.12 1.79 2kjkA7 VAL 14 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 2kjkA7 VAL 14 HG23 -0.05 0.04 -0.18 -0.04 0.95 0.72 2kjkA7 LYS 15 H -0.01 0.45 0.23 -0.55 8.42 8.54 2kjkA7 LYS 15 HA 0.00 0.10 0.51 -0.75 4.32 4.18 2kjkA7 LYS 15 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 2kjkA7 LYS 15 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 2kjkA7 LYS 15 HG2 0.00 0.02 0.00 -0.04 1.46 1.44 2kjkA7 LYS 15 HG3 -0.00 0.08 0.04 -0.04 1.46 1.54 2kjkA7 LYS 15 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 2kjkA7 LYS 15 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2kjkA7 LYS 15 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2kjkA7 LYS 15 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2kjkA7 GLU 16 H 0.00 0.18 0.16 -0.55 8.60 8.40 2kjkA7 GLU 16 HA 0.01 0.17 0.69 -0.75 4.29 4.40 2kjkA7 GLU 16 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2kjkA7 GLU 16 HB3 0.01 0.04 0.20 -0.04 1.99 2.20 2kjkA7 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2kjkA7 GLU 16 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 2kjkA7 ASP 17 H -0.00 0.01 -0.44 -0.55 8.40 7.42 2kjkA7 ASP 17 HA -0.00 0.23 0.71 -0.75 4.63 4.82 2kjkA7 ASP 17 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 2kjkA7 ASP 17 HB3 -0.00 0.05 0.17 -0.04 2.70 2.88 2kjkA7 VAL 18 H -0.01 0.25 -0.15 -0.55 8.24 7.79 2kjkA7 VAL 18 HA -0.01 0.29 0.75 -0.75 4.13 4.42 2kjkA7 VAL 18 HB -0.01 -0.11 0.10 -0.04 2.12 2.06 2kjkA7 VAL 18 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 2kjkA7 VAL 18 HG23 -0.02 -0.08 -0.05 -0.04 0.95 0.77 2kjkA7 PRO 19 HA -0.01 0.14 0.31 -0.51 4.44 4.37 2kjkA7 PRO 19 HB2 -0.01 -0.05 -0.09 -0.04 2.28 2.10 2kjkA7 PRO 19 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2kjkA7 PRO 19 HG2 -0.00 0.15 0.03 -0.04 2.03 2.16 2kjkA7 PRO 19 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 2kjkA7 PRO 19 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 2kjkA7 PRO 19 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2kjkA7 ALA 20 H -0.03 -0.01 -0.55 -0.55 8.40 7.27 2kjkA7 ALA 20 HA -0.09 0.04 0.28 -0.75 4.34 3.82 2kjkA7 ALA 20 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.24 2kjkA7 ALA 21 H -0.04 0.62 -0.33 -0.55 8.40 8.10 2kjkA7 ALA 21 HA -0.04 -0.00 0.44 -0.75 4.34 3.99 2kjkA7 ALA 21 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2kjkA7 GLY 22 H -0.04 0.19 0.26 -0.55 8.43 8.30 2kjkA7 GLY 22 HA2 0.14 -0.02 0.28 -0.51 4.01 3.89 2kjkA7 GLY 22 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 2kjkA7 ILE 23 H -0.22 0.46 -0.02 -0.55 8.25 7.92 2kjkA7 ILE 23 HA -0.09 0.15 0.75 -0.75 4.18 4.24 2kjkA7 ILE 23 HB -0.16 -0.01 0.01 -0.04 1.89 1.70 2kjkA7 ILE 23 HG12 -0.02 -0.06 -0.26 -0.04 1.49 1.11 2kjkA7 ILE 23 HG13 -0.01 0.02 -0.23 -0.04 1.21 0.96 2kjkA7 ILE 23 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.50 2kjkA7 ILE 23 HD13 -0.03 0.02 -0.41 -0.04 0.88 0.42 2kjkA7 LEU 24 H -0.43 0.51 0.26 -0.55 8.37 8.16 2kjkA7 LEU 24 HA -0.74 0.15 0.78 -0.75 4.35 3.79 2kjkA7 LEU 24 HB2 -0.26 -0.02 0.03 -0.04 1.64 1.35 2kjkA7 LEU 24 HB3 -0.24 -0.01 -0.11 -0.04 1.64 1.24 2kjkA7 LEU 24 HG -0.43 0.03 -0.31 -0.04 1.64 0.89 2kjkA7 LEU 24 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.67 2kjkA7 LEU 24 HD23 -0.28 0.00 -0.09 -0.04 0.89 0.48 2kjkA7 HIS 25 H -0.25 0.21 0.12 -0.55 8.41 7.94 2kjkA7 HIS 25 HA -0.07 0.12 0.63 -0.75 4.63 4.56 2kjkA7 HIS 25 HB2 -0.19 0.01 -0.13 -0.04 3.26 2.91 2kjkA7 HIS 25 HB3 -0.09 0.03 0.02 -0.04 3.20 3.11 2kjkA7 HIS 25 HD2 -0.17 0.03 -0.32 -0.04 6.97 6.47 2kjkA7 HIS 25 HE1 -0.06 -0.09 -0.05 -0.04 7.75 7.51 2kjkA7 ALA 26 H 0.09 0.16 0.08 -0.55 8.40 8.18 2kjkA7 ALA 26 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2kjkA7 ALA 26 HB3 0.05 0.03 0.08 -0.04 1.41 1.54 2kjkA7 GLY 27 H 0.05 0.20 0.34 -0.55 8.43 8.47 2kjkA7 GLY 27 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2kjkA7 GLY 27 HA3 0.07 0.15 0.71 -0.51 4.01 4.43 2kjkA7 ASP 28 H 0.04 0.35 0.03 -0.55 8.40 8.28 2kjkA7 ASP 28 HA 0.15 0.16 0.64 -0.75 4.63 4.83 2kjkA7 ASP 28 HB2 -0.04 -0.03 0.18 -0.04 2.71 2.78 2kjkA7 ASP 28 HB3 0.10 -0.01 0.01 -0.04 2.70 2.76 2kjkA7 LEU 29 H 0.03 0.57 0.37 -0.55 8.37 8.78 2kjkA7 LEU 29 HA -0.15 0.39 0.89 -0.75 4.35 4.72 2kjkA7 LEU 29 HB2 -0.10 -0.02 0.15 -0.04 1.64 1.62 2kjkA7 LEU 29 HB3 -0.17 -0.11 -0.03 -0.04 1.64 1.29 2kjkA7 LEU 29 HG -0.23 0.11 -0.01 -0.04 1.64 1.47 2kjkA7 LEU 29 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.69 2kjkA7 LEU 29 HD23 -1.07 0.03 -0.40 -0.04 0.89 -0.60 2kjkA7 ILE 30 H -0.08 0.28 0.30 -0.55 8.25 8.20 2kjkA7 ILE 30 HA -0.06 0.14 0.93 -0.75 4.18 4.44 2kjkA7 ILE 30 HB -0.25 -0.04 0.14 -0.04 1.89 1.70 2kjkA7 ILE 30 HG12 -0.06 0.03 -0.09 -0.04 1.49 1.32 2kjkA7 ILE 30 HG13 -0.06 0.05 -0.05 -0.04 1.21 1.10 2kjkA7 ILE 30 HG23 -0.46 0.04 -0.04 -0.04 0.93 0.44 2kjkA7 ILE 30 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.67 2kjkA7 THR 31 H -0.13 0.29 0.35 -0.55 8.28 8.25 2kjkA7 THR 31 HA -0.20 0.15 0.81 -0.75 4.39 4.39 2kjkA7 THR 31 HB -0.08 -0.00 0.01 -0.04 4.32 4.21 2kjkA7 THR 31 HG23 -0.10 0.01 -0.23 -0.04 1.22 0.87 2kjkA7 GLU 32 H -0.15 0.24 0.30 -0.55 8.60 8.44 2kjkA7 GLU 32 HA -0.06 0.17 0.65 -0.75 4.29 4.29 2kjkA7 GLU 32 HB2 0.13 0.10 -0.25 -0.04 2.09 2.02 2kjkA7 GLU 32 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.92 2kjkA7 GLU 32 HG2 0.09 -0.18 -0.14 -0.04 2.34 2.06 2kjkA7 GLU 32 HG3 0.33 0.16 0.06 -0.04 2.34 2.84 2kjkA7 ILE 33 H 0.12 0.36 0.17 -0.55 8.25 8.34 2kjkA7 ILE 33 HA -0.08 0.11 0.97 -0.75 4.18 4.42 2kjkA7 ILE 33 HB -0.12 0.04 0.04 -0.04 1.89 1.81 2kjkA7 ILE 33 HG12 -0.84 0.01 -0.08 -0.04 1.49 0.54 2kjkA7 ILE 33 HG13 -0.43 0.16 -0.29 -0.04 1.21 0.61 2kjkA7 ILE 33 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2kjkA7 ILE 33 HD13 -0.77 -0.02 -0.25 -0.04 0.88 -0.21 2kjkA7 ASP 34 H -0.02 0.80 0.37 -0.55 8.40 9.01 2kjkA7 ASP 34 HA -0.00 0.04 0.41 -0.75 4.63 4.32 2kjkA7 ASP 34 HB2 -0.23 0.06 -0.14 -0.04 2.71 2.36 2kjkA7 ASP 34 HB3 -0.03 0.04 0.22 -0.04 2.70 2.89 2kjkA7 GLY 35 H 0.01 -0.09 -1.10 -0.55 8.43 6.70 2kjkA7 GLY 35 HA2 0.02 -0.03 0.20 -0.51 4.01 3.69 2kjkA7 GLY 35 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2kjkA7 GLN 36 H -0.01 0.58 -0.17 -0.55 8.47 8.33 2kjkA7 GLN 36 HA -0.08 0.08 0.58 -0.75 4.36 4.18 2kjkA7 GLN 36 HB2 -0.07 -0.06 0.13 -0.04 2.15 2.11 2kjkA7 GLN 36 HB3 -0.15 0.01 0.03 -0.04 2.02 1.86 2kjkA7 GLN 36 HG2 0.09 0.01 0.02 -0.04 2.40 2.48 2kjkA7 GLN 36 HG3 0.12 0.25 -0.22 -0.04 2.39 2.50 2kjkA7 GLN 36 HE21 -0.02 -0.07 -0.06 -0.04 6.97 6.77 2kjkA7 GLN 36 HE22 -0.78 -0.04 -0.04 -0.04 7.69 6.79 2kjkA7 SER 37 H -0.13 0.08 0.17 -0.55 8.46 8.03 2kjkA7 SER 37 HA -0.72 0.13 0.59 -0.75 4.49 3.74 2kjkA7 SER 37 HB2 -0.11 -0.02 0.08 -0.04 3.95 3.86 2kjkA7 SER 37 HB3 -0.20 0.01 0.12 -0.04 3.93 3.82 2kjkA7 PHE 38 H -0.56 0.30 0.22 -0.55 8.34 7.75 2kjkA7 PHE 38 HA 0.03 0.05 0.36 -0.75 4.62 4.31 2kjkA7 PHE 38 HB2 0.03 -0.13 -0.01 -0.04 3.15 3.00 2kjkA7 PHE 38 HB3 0.03 0.15 -0.01 -0.04 3.06 3.19 2kjkA7 PHE 38 HD2 -0.02 0.04 -0.41 -0.04 7.28 6.85 2kjkA7 PHE 38 HE2 -0.05 -0.10 0.02 -0.04 7.38 7.21 2kjkA7 PHE 38 HZ -0.05 -0.00 0.13 -0.04 7.32 7.36 2kjkA7 LYS 39 H 0.26 0.07 0.10 -0.55 8.42 8.29 2kjkA7 LYS 39 HA 0.15 0.21 0.79 -0.75 4.32 4.72 2kjkA7 LYS 39 HB2 0.07 0.08 -0.12 -0.04 1.87 1.86 2kjkA7 LYS 39 HB3 0.08 -0.15 0.15 -0.04 1.79 1.83 2kjkA7 LYS 39 HG2 0.06 -0.02 -0.18 -0.04 1.46 1.28 2kjkA7 LYS 39 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 2kjkA7 LYS 39 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 2kjkA7 LYS 39 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.64 2kjkA7 LYS 39 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 2kjkA7 LYS 39 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 2kjkA7 SER 40 H 0.09 0.05 0.20 -0.55 8.46 8.26 2kjkA7 SER 40 HA 0.04 0.29 0.79 -0.75 4.49 4.86 2kjkA7 SER 40 HB2 0.05 -0.07 0.11 -0.04 3.95 3.99 2kjkA7 SER 40 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2kjkA7 SER 41 H 0.02 0.26 0.20 -0.55 8.46 8.40 2kjkA7 SER 41 HA 0.01 0.14 0.40 -0.75 4.49 4.28 2kjkA7 SER 41 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 2kjkA7 SER 41 HB3 0.02 0.14 0.14 -0.04 3.93 4.19 2kjkA7 GLN 42 H 0.03 0.07 -0.25 -0.55 8.47 7.77 2kjkA7 GLN 42 HA 0.01 0.11 0.40 -0.75 4.36 4.13 2kjkA7 GLN 42 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2kjkA7 GLN 42 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.97 2kjkA7 GLN 42 HG2 0.00 0.00 -0.12 -0.04 2.40 2.24 2kjkA7 GLN 42 HG3 -0.02 0.03 0.03 -0.04 2.39 2.39 2kjkA7 GLN 42 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.88 2kjkA7 GLN 42 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2kjkA7 GLU 43 H 0.07 0.22 -0.41 -0.55 8.60 7.93 2kjkA7 GLU 43 HA 0.10 0.09 0.36 -0.75 4.29 4.09 2kjkA7 GLU 43 HB2 0.16 0.19 0.09 -0.04 2.09 2.49 2kjkA7 GLU 43 HB3 0.18 0.09 0.10 -0.04 1.99 2.33 2kjkA7 GLU 43 HG2 0.09 -0.08 0.15 -0.04 2.34 2.45 2kjkA7 GLU 43 HG3 0.13 -0.23 0.20 -0.04 2.34 2.39 2kjkA7 PHE 44 H 0.16 0.32 -0.52 -0.55 8.34 7.74 2kjkA7 PHE 44 HA 0.03 0.10 0.47 -0.75 4.62 4.48 2kjkA7 PHE 44 HB2 -0.16 0.01 0.01 -0.04 3.15 2.97 2kjkA7 PHE 44 HB3 -0.05 0.24 0.16 -0.04 3.06 3.36 2kjkA7 PHE 44 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.24 2kjkA7 PHE 44 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.27 2kjkA7 PHE 44 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.17 2kjkA7 ILE 45 H -0.04 0.28 -0.03 -0.55 8.25 7.90 2kjkA7 ILE 45 HA -0.47 0.02 0.37 -0.75 4.18 3.34 2kjkA7 ILE 45 HB -0.08 0.09 0.13 -0.04 1.89 1.98 2kjkA7 ILE 45 HG12 -0.08 0.01 0.02 -0.04 1.49 1.39 2kjkA7 ILE 45 HG13 -0.22 -0.01 0.03 -0.04 1.21 0.97 2kjkA7 ILE 45 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.71 2kjkA7 ILE 45 HD13 -0.07 0.01 0.03 -0.04 0.88 0.80 2kjkA7 ASP 46 H 0.01 0.26 -0.65 -0.55 8.40 7.46 2kjkA7 ASP 46 HA 0.03 0.07 0.39 -0.75 4.63 4.36 2kjkA7 ASP 46 HB2 0.10 0.17 0.06 -0.04 2.71 2.99 2kjkA7 ASP 46 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 2kjkA7 TYR 47 H 0.18 0.32 -0.28 -0.55 8.29 7.96 2kjkA7 TYR 47 HA 0.06 0.05 0.45 -0.75 4.56 4.37 2kjkA7 TYR 47 HB2 0.15 0.05 0.14 -0.04 3.06 3.36 2kjkA7 TYR 47 HB3 0.18 0.03 0.16 -0.04 2.98 3.31 2kjkA7 TYR 47 HD2 0.12 -0.01 -0.11 -0.04 7.15 7.12 2kjkA7 TYR 47 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2kjkA7 ILE 48 H 0.04 0.35 -0.05 -0.55 8.25 8.04 2kjkA7 ILE 48 HA -0.07 0.04 0.34 -0.75 4.18 3.74 2kjkA7 ILE 48 HB -0.09 0.09 -0.08 -0.04 1.89 1.77 2kjkA7 ILE 48 HG12 -0.43 0.03 0.02 -0.04 1.49 1.07 2kjkA7 ILE 48 HG13 -0.31 0.07 0.11 -0.04 1.21 1.04 2kjkA7 ILE 48 HG23 0.13 -0.04 -0.08 -0.04 0.93 0.90 2kjkA7 ILE 48 HD13 -0.74 -0.04 -0.09 -0.04 0.88 -0.02 2kjkA7 HIS 49 H 0.00 0.30 -0.27 -0.55 8.41 7.89 2kjkA7 HIS 49 HA -0.08 0.07 0.37 -0.75 4.63 4.24 2kjkA7 HIS 49 HB2 -0.09 -0.05 0.14 -0.04 3.26 3.23 2kjkA7 HIS 49 HB3 -0.07 0.03 0.11 -0.04 3.20 3.23 2kjkA7 HIS 49 HD2 -0.04 0.00 -0.10 -0.04 6.97 6.79 2kjkA7 HIS 49 HE1 -0.03 -0.08 0.02 -0.04 7.75 7.62 2kjkA7 SER 50 H -0.12 0.08 -1.14 -0.55 8.46 6.73 2kjkA7 SER 50 HA -0.18 0.09 0.70 -0.75 4.49 4.35 2kjkA7 SER 50 HB2 -0.06 0.07 0.09 -0.04 3.95 4.01 2kjkA7 SER 50 HB3 -0.23 0.18 0.20 -0.04 3.93 4.04 2kjkA7 LYS 51 H -0.16 -0.01 0.15 -0.55 8.42 7.84 2kjkA7 LYS 51 HA -0.11 -0.05 0.35 -0.75 4.32 3.76 2kjkA7 LYS 51 HB2 -0.15 0.24 -0.17 -0.04 1.87 1.75 2kjkA7 LYS 51 HB3 -0.10 -0.16 0.20 -0.04 1.79 1.70 2kjkA7 LYS 51 HG2 -0.45 0.10 -0.06 -0.04 1.46 1.01 2kjkA7 LYS 51 HG3 -0.29 -0.04 -0.05 -0.04 1.46 1.03 2kjkA7 LYS 51 HD2 -0.08 -0.03 0.09 -0.04 1.69 1.63 2kjkA7 LYS 51 HD3 -0.15 -0.02 0.10 -0.04 1.68 1.58 2kjkA7 LYS 51 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2kjkA7 LYS 51 HE3 -0.32 0.01 0.02 -0.04 2.99 2.66 2kjkA7 LYS 52 H -0.06 0.08 0.21 -0.55 8.42 8.10 2kjkA7 LYS 52 HA -0.06 0.25 0.84 -0.75 4.32 4.59 2kjkA7 LYS 52 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 2kjkA7 LYS 52 HB3 -0.05 0.03 -0.05 -0.04 1.79 1.68 2kjkA7 LYS 52 HG2 -0.03 -0.10 0.06 -0.04 1.46 1.34 2kjkA7 LYS 52 HG3 -0.03 0.03 -0.11 -0.04 1.46 1.32 2kjkA7 LYS 52 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 2kjkA7 LYS 52 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2kjkA7 LYS 52 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 2kjkA7 LYS 52 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.86 2kjkA7 VAL 53 H -0.04 0.20 0.14 -0.55 8.24 7.99 2kjkA7 VAL 53 HA -0.03 -0.03 0.32 -0.75 4.13 3.64 2kjkA7 VAL 53 HB -0.02 0.01 0.05 -0.04 2.12 2.12 2kjkA7 VAL 53 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 2kjkA7 VAL 53 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.81 2kjkA7 GLY 54 H -0.01 0.23 0.14 -0.55 8.43 8.24 2kjkA7 GLY 54 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 2kjkA7 GLY 54 HA3 -0.01 0.13 0.71 -0.51 4.01 4.33 2kjkA7 ASP 55 H -0.01 0.26 -0.24 -0.55 8.40 7.86 2kjkA7 ASP 55 HA 0.01 0.07 0.38 -0.75 4.63 4.34 2kjkA7 ASP 55 HB2 -0.01 0.03 0.11 -0.04 2.71 2.79 2kjkA7 ASP 55 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 2kjkA7 THR 56 H 0.03 0.24 0.22 -0.55 8.28 8.21 2kjkA7 THR 56 HA 0.03 0.16 0.72 -0.75 4.39 4.55 2kjkA7 THR 56 HB 0.02 0.11 -0.10 -0.04 4.32 4.31 2kjkA7 THR 56 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 2kjkA7 VAL 57 H 0.05 0.37 0.22 -0.55 8.24 8.34 2kjkA7 VAL 57 HA 0.09 0.16 0.77 -0.75 4.13 4.40 2kjkA7 VAL 57 HB 0.16 -0.05 0.01 -0.04 2.12 2.20 2kjkA7 VAL 57 HG13 0.20 0.01 -0.25 -0.04 0.97 0.89 2kjkA7 VAL 57 HG23 0.10 0.01 -0.12 -0.04 0.95 0.90 2kjkA7 LYS 58 H 0.07 0.18 0.18 -0.55 8.42 8.29 2kjkA7 LYS 58 HA 0.04 0.20 0.88 -0.75 4.32 4.69 2kjkA7 LYS 58 HB2 0.03 0.04 -0.05 -0.04 1.87 1.85 2kjkA7 LYS 58 HB3 0.03 -0.08 0.14 -0.04 1.79 1.83 2kjkA7 LYS 58 HG2 0.02 0.02 -0.28 -0.04 1.46 1.18 2kjkA7 LYS 58 HG3 0.03 0.03 -0.10 -0.04 1.46 1.38 2kjkA7 LYS 58 HD2 0.02 0.02 -0.08 -0.04 1.69 1.60 2kjkA7 LYS 58 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 2kjkA7 LYS 58 HE2 0.02 0.02 -0.11 -0.04 2.99 2.87 2kjkA7 LYS 58 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 2kjkA7 ILE 59 H 0.05 0.63 0.30 -0.55 8.25 8.68 2kjkA7 ILE 59 HA 0.00 0.03 0.95 -0.75 4.18 4.40 2kjkA7 ILE 59 HB 0.04 -0.01 0.01 -0.04 1.89 1.90 2kjkA7 ILE 59 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 2kjkA7 ILE 59 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 2kjkA7 ILE 59 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 2kjkA7 ILE 59 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.70 2kjkA7 LYS 60 H -0.03 0.35 0.32 -0.55 8.42 8.51 2kjkA7 LYS 60 HA 0.03 0.21 0.99 -0.75 4.32 4.79 2kjkA7 LYS 60 HB2 -0.00 -0.03 -0.15 -0.04 1.87 1.65 2kjkA7 LYS 60 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 2kjkA7 LYS 60 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.16 2kjkA7 LYS 60 HG3 -0.04 0.10 0.01 -0.04 1.46 1.49 2kjkA7 LYS 60 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 2kjkA7 LYS 60 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 2kjkA7 LYS 60 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 2kjkA7 LYS 60 HE3 0.00 -0.06 -0.13 -0.04 2.99 2.77 2kjkA7 TYR 61 H -0.08 0.50 0.31 -0.55 8.29 8.48 2kjkA7 TYR 61 HA -0.08 0.06 0.96 -0.75 4.56 4.74 2kjkA7 TYR 61 HB2 -0.06 -0.01 -0.08 -0.04 3.06 2.86 2kjkA7 TYR 61 HB3 -0.08 -0.07 -0.22 -0.04 2.98 2.57 2kjkA7 TYR 61 HD2 -0.01 -0.06 -0.20 -0.04 7.15 6.83 2kjkA7 TYR 61 HE2 0.00 -0.06 -0.19 -0.04 6.85 6.56 2kjkA7 LYS 62 H 0.09 0.58 0.33 -0.55 8.42 8.87 2kjkA7 LYS 62 HA -0.13 0.11 0.90 -0.75 4.32 4.45 2kjkA7 LYS 62 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 2kjkA7 LYS 62 HB3 -0.00 0.06 -0.08 -0.04 1.79 1.72 2kjkA7 LYS 62 HG2 -0.04 0.05 -0.14 -0.04 1.46 1.29 2kjkA7 LYS 62 HG3 -0.03 -0.08 -0.24 -0.04 1.46 1.07 2kjkA7 LYS 62 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.62 2kjkA7 LYS 62 HD3 0.08 0.05 -0.09 -0.04 1.68 1.68 2kjkA7 LYS 62 HE2 0.04 -0.05 -0.12 -0.04 2.99 2.83 2kjkA7 LYS 62 HE3 0.18 0.01 -0.08 -0.04 2.99 3.06 2kjkA7 HIS 63 H 0.02 0.41 -0.00 -0.55 8.41 8.29 2kjkA7 HIS 63 HA 0.05 0.10 0.84 -0.75 4.63 4.86 2kjkA7 HIS 63 HB2 0.24 -0.03 -0.11 -0.04 3.26 3.32 2kjkA7 HIS 63 HB3 0.05 0.17 0.20 -0.04 3.20 3.57 2kjkA7 HIS 63 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.90 2kjkA7 HIS 63 HE1 0.03 0.07 -0.09 -0.04 7.75 7.71 2kjkA7 GLY 64 H -0.17 0.20 0.03 -0.55 8.43 7.95 2kjkA7 GLY 64 HA2 -0.13 0.07 0.35 -0.51 4.01 3.78 2kjkA7 GLY 64 HA3 -0.23 0.02 0.44 -0.51 4.01 3.73 2kjkA7 ASN 65 H -0.08 0.17 0.27 -0.55 8.53 8.35 2kjkA7 ASN 65 HA -0.03 0.17 0.74 -0.75 4.76 4.89 2kjkA7 ASN 65 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.81 2kjkA7 ASN 65 HB3 -0.02 0.01 0.08 -0.04 2.79 2.81 2kjkA7 ASN 65 HD21 -0.02 0.05 0.10 -0.04 7.03 7.12 2kjkA7 ASN 65 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.73 2kjkA7 LYS 66 H -0.02 0.57 -0.06 -0.55 8.42 8.36 2kjkA7 LYS 66 HA -0.02 0.13 0.87 -0.75 4.32 4.55 2kjkA7 LYS 66 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.76 2kjkA7 LYS 66 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 2kjkA7 LYS 66 HG2 0.00 0.01 -0.30 -0.04 1.46 1.13 2kjkA7 LYS 66 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2kjkA7 LYS 66 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2kjkA7 LYS 66 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2kjkA7 LYS 66 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.96 2kjkA7 LYS 66 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2kjkA7 ASN 67 H -0.05 0.20 0.11 -0.55 8.53 8.25 2kjkA7 ASN 67 HA -0.20 0.06 0.93 -0.75 4.76 4.80 2kjkA7 ASN 67 HB2 -0.07 -0.01 0.10 -0.04 2.88 2.85 2kjkA7 ASN 67 HB3 -0.13 0.11 0.07 -0.04 2.79 2.80 2kjkA7 ASN 67 HD21 -0.02 0.08 -0.26 -0.04 7.03 6.79 2kjkA7 ASN 67 HD22 -0.07 -0.07 -0.49 -0.04 7.74 7.07 2kjkA7 GLU 68 H -0.57 0.34 0.29 -0.55 8.60 8.12 2kjkA7 GLU 68 HA -0.11 0.14 0.79 -0.75 4.29 4.36 2kjkA7 GLU 68 HB2 -0.21 0.01 -0.03 -0.04 2.09 1.82 2kjkA7 GLU 68 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 2kjkA7 GLU 68 HG2 -0.03 0.07 -0.11 -0.04 2.34 2.22 2kjkA7 GLU 68 HG3 -0.08 -0.08 -0.62 -0.04 2.34 1.53 2kjkA7 GLU 69 H -0.01 0.24 0.21 -0.55 8.60 8.48 2kjkA7 GLU 69 HA 0.08 0.16 0.90 -0.75 4.29 4.68 2kjkA7 GLU 69 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 2kjkA7 GLU 69 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 2kjkA7 GLU 69 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2kjkA7 GLU 69 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 2kjkA7 ALA 70 H 0.11 0.37 0.28 -0.55 8.40 8.62 2kjkA7 ALA 70 HA 0.05 0.13 0.72 -0.75 4.34 4.48 2kjkA7 ALA 70 HB3 0.06 0.03 -0.07 -0.04 1.41 1.39 2kjkA7 SER 71 H 0.03 0.22 0.20 -0.55 8.46 8.36 2kjkA7 SER 71 HA 0.04 0.16 1.07 -0.75 4.49 5.00 2kjkA7 SER 71 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 2kjkA7 SER 71 HB3 0.03 0.11 0.09 -0.04 3.93 4.12 2kjkA7 ILE 72 H 0.03 0.29 0.22 -0.55 8.25 8.25 2kjkA7 ILE 72 HA 0.01 0.15 0.79 -0.75 4.18 4.38 2kjkA7 ILE 72 HB 0.01 0.06 -0.15 -0.04 1.89 1.77 2kjkA7 ILE 72 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.42 2kjkA7 ILE 72 HG13 0.02 -0.05 -0.23 -0.04 1.21 0.91 2kjkA7 ILE 72 HG23 -0.01 0.02 -0.30 -0.04 0.93 0.60 2kjkA7 ILE 72 HD13 0.01 -0.03 -0.30 -0.04 0.88 0.53 2kjkA7 LYS 73 H 0.01 0.14 0.14 -0.55 8.42 8.15 2kjkA7 LYS 73 HA 0.02 0.20 0.70 -0.75 4.32 4.49 2kjkA7 LYS 73 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2kjkA7 LYS 73 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 2kjkA7 LYS 73 HG2 0.00 0.15 -0.07 -0.04 1.46 1.49 2kjkA7 LYS 73 HG3 0.01 0.32 0.09 -0.04 1.46 1.84 2kjkA7 LYS 73 HD2 0.00 0.00 0.08 -0.04 1.69 1.74 2kjkA7 LYS 73 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2kjkA7 LYS 73 HE2 0.00 -0.05 0.02 -0.04 2.99 2.93 2kjkA7 LYS 73 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2kjkA7 LEU 74 H 0.01 0.42 0.07 -0.55 8.37 8.32 2kjkA7 LEU 74 HA 0.00 0.02 0.37 -0.75 4.35 3.99 2kjkA7 LEU 74 HB2 -0.01 -0.09 0.11 -0.04 1.64 1.61 2kjkA7 LEU 74 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.55 2kjkA7 LEU 74 HG -0.02 0.09 -0.14 -0.04 1.64 1.54 2kjkA7 LEU 74 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.69 2kjkA7 LEU 74 HD23 0.03 0.03 -0.32 -0.04 0.89 0.59 2kjkA7 THR 75 H -0.01 0.19 0.25 -0.55 8.28 8.16 2kjkA7 THR 75 HA -0.01 0.09 0.75 -0.75 4.39 4.46 2kjkA7 THR 75 HB -0.01 0.01 0.10 -0.04 4.32 4.39 2kjkA7 THR 75 HG23 -0.00 0.07 -0.22 -0.04 1.22 1.02 2kjkA7 ALA 76 H -0.01 0.12 0.12 -0.55 8.40 8.08 2kjkA7 ALA 76 HA -0.02 0.12 0.39 -0.75 4.34 4.07 2kjkA7 ALA 76 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2kjkA7 ILE 77 H -0.02 0.12 0.17 -0.55 8.25 7.97 2kjkA7 ILE 77 HA -0.01 0.15 0.79 -0.75 4.18 4.36 2kjkA7 ILE 77 HB -0.01 -0.07 -0.09 -0.04 1.89 1.68 2kjkA7 ILE 77 HG12 -0.01 0.25 0.13 -0.04 1.49 1.82 2kjkA7 ILE 77 HG13 -0.00 -0.11 -0.04 -0.04 1.21 1.01 2kjkA7 ILE 77 HG23 -0.01 0.07 -0.46 -0.04 0.93 0.48 2kjkA7 ILE 77 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2kjkA7 ASP 78 H -0.01 0.07 0.20 -0.55 8.40 8.11 2kjkA7 ASP 78 HA 0.00 0.21 0.79 -0.75 4.63 4.88 2kjkA7 ASP 78 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 2kjkA7 ASP 78 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 2kjkA7 LYS 79 H 0.00 0.20 0.16 -0.55 8.42 8.24 2kjkA7 LYS 79 HA -0.00 0.12 0.35 -0.75 4.32 4.03 2kjkA7 LYS 79 HB2 0.00 -0.01 0.07 -0.04 1.87 1.88 2kjkA7 LYS 79 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 2kjkA7 LYS 79 HG2 0.00 -0.05 0.15 -0.04 1.46 1.53 2kjkA7 LYS 79 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 2kjkA7 LYS 79 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2kjkA7 LYS 79 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 2kjkA7 LYS 79 HE2 -0.00 -0.08 -0.11 -0.04 2.99 2.76 2kjkA7 LYS 79 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 2kjkA7 LYS 80 H -0.00 -0.01 -0.43 -0.55 8.42 7.43 2kjkA7 LYS 80 HA -0.01 0.16 0.50 -0.75 4.32 4.21 2kjkA7 LYS 80 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 2kjkA7 LYS 80 HB3 -0.01 0.08 0.11 -0.04 1.79 1.93 2kjkA7 LYS 80 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 2kjkA7 LYS 80 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.30 2kjkA7 LYS 80 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2kjkA7 LYS 80 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 2kjkA7 LYS 80 HE2 0.04 0.06 -0.00 -0.04 2.99 3.04 2kjkA7 LYS 80 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 2kjkA7 GLY 81 H -0.01 0.46 -0.63 -0.55 8.43 7.70 2kjkA7 GLY 81 HA2 -0.02 -0.04 0.27 -0.51 4.01 3.71 2kjkA7 GLY 81 HA3 -0.03 0.05 0.35 -0.51 4.01 3.87 2kjkA7 THR 82 H -0.03 -0.10 -0.12 -0.55 8.28 7.48 2kjkA7 THR 82 HA -0.11 0.28 0.51 -0.75 4.39 4.32 2kjkA7 THR 82 HB -0.01 -0.22 0.11 -0.04 4.32 4.15 2kjkA7 THR 82 HG23 -0.09 0.10 -0.07 -0.04 1.22 1.12 2kjkA7 PRO 83 HA -0.04 -0.04 0.26 -0.51 4.44 4.11 2kjkA7 PRO 83 HB2 -0.09 0.32 -0.05 -0.04 2.28 2.42 2kjkA7 PRO 83 HB3 -0.05 -0.19 -0.21 -0.04 2.02 1.52 2kjkA7 PRO 83 HG2 -0.10 0.44 -0.34 -0.04 2.03 1.99 2kjkA7 PRO 83 HG3 -0.07 -0.28 -0.09 -0.04 2.03 1.55 2kjkA7 PRO 83 HD2 -0.16 0.29 0.18 -0.04 3.68 3.95 2kjkA7 PRO 83 HD3 -0.10 0.26 0.37 -0.04 3.65 4.13 2kjkA7 GLY 84 H -0.02 0.25 0.35 -0.55 8.43 8.46 2kjkA7 GLY 84 HA2 -0.01 -0.07 0.26 -0.51 4.01 3.67 2kjkA7 GLY 84 HA3 -0.03 0.15 0.54 -0.51 4.01 4.16 2kjkA7 ILE 85 H -0.01 0.09 0.09 -0.55 8.25 7.86 2kjkA7 ILE 85 HA -0.01 0.22 0.72 -0.75 4.18 4.35 2kjkA7 ILE 85 HB -0.02 -0.11 0.01 -0.04 1.89 1.73 2kjkA7 ILE 85 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.42 2kjkA7 ILE 85 HG13 -0.00 0.00 -0.12 -0.04 1.21 1.05 2kjkA7 ILE 85 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2kjkA7 ILE 85 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 2kjkA7 GLY 86 H -0.01 0.07 0.04 -0.55 8.43 7.98 2kjkA7 GLY 86 HA2 -0.01 0.24 0.72 -0.51 4.01 4.45 2kjkA7 GLY 86 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2kjkA7 ILE 87 H -0.01 0.40 -0.03 -0.55 8.25 8.07 2kjkA7 ILE 87 HA -0.00 0.29 0.89 -0.75 4.18 4.61 2kjkA7 ILE 87 HB -0.00 0.01 -0.01 -0.04 1.89 1.85 2kjkA7 ILE 87 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.19 2kjkA7 ILE 87 HG13 -0.00 0.04 -0.32 -0.04 1.21 0.89 2kjkA7 ILE 87 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.55 2kjkA7 ILE 87 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 2kjkA7 THR 88 H 0.01 0.37 0.26 -0.55 8.28 8.37 2kjkA7 THR 88 HA 0.01 0.18 0.89 -0.75 4.39 4.71 2kjkA7 THR 88 HB 0.02 -0.12 0.13 -0.04 4.32 4.31 2kjkA7 THR 88 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 2kjkA7 LEU 89 H 0.01 0.23 0.17 -0.55 8.37 8.23 2kjkA7 LEU 89 HA 0.06 0.19 0.97 -0.75 4.35 4.82 2kjkA7 LEU 89 HB2 0.03 -0.01 0.05 -0.04 1.64 1.68 2kjkA7 LEU 89 HB3 0.08 0.10 0.06 -0.04 1.64 1.83 2kjkA7 LEU 89 HG 0.03 -0.07 -0.20 -0.04 1.64 1.36 2kjkA7 LEU 89 HD13 0.14 0.00 -0.08 -0.04 0.93 0.95 2kjkA7 LEU 89 HD23 0.07 0.03 -0.26 -0.04 0.89 0.69 2kjkA7 VAL 90 H 0.08 0.46 0.27 -0.55 8.24 8.50 2kjkA7 VAL 90 HA 0.03 0.18 0.78 -0.75 4.13 4.37 2kjkA7 VAL 90 HB 0.03 -0.20 0.14 -0.04 2.12 2.05 2kjkA7 VAL 90 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 2kjkA7 VAL 90 HG23 0.07 0.07 -0.06 -0.04 0.95 0.98 2kjkA7 ASP 91 H 0.02 0.03 0.17 -0.55 8.40 8.07 2kjkA7 ASP 91 HA 0.00 0.11 0.52 -0.75 4.63 4.51 2kjkA7 ASP 91 HB2 0.02 0.10 -0.21 -0.04 2.71 2.58 2kjkA7 ASP 91 HB3 0.00 0.05 0.01 -0.04 2.70 2.73 2kjkA7 ASP 92 H -0.01 -0.02 0.15 -0.55 8.40 7.98 2kjkA7 ASP 92 HA 0.01 -0.01 0.44 -0.75 4.63 4.32 2kjkA7 ASP 92 HB2 -0.05 0.03 -0.06 -0.04 2.71 2.58 2kjkA7 ASP 92 HB3 -0.04 0.26 -0.01 -0.04 2.70 2.87 2kjkA7 LEU 93 H -0.03 0.17 0.19 -0.55 8.37 8.16 2kjkA7 LEU 93 HA -0.15 -0.00 0.40 -0.75 4.35 3.84 2kjkA7 LEU 93 HB2 0.01 0.28 0.01 -0.04 1.64 1.90 2kjkA7 LEU 93 HB3 0.09 -0.02 0.18 -0.04 1.64 1.85 2kjkA7 LEU 93 HG -0.08 -0.07 -0.24 -0.04 1.64 1.21 2kjkA7 LEU 93 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 2kjkA7 LEU 93 HD23 -0.29 -0.00 0.07 -0.04 0.89 0.63 2kjkA7 GLU 94 H 0.10 -0.16 -1.11 -0.55 8.60 6.88 2kjkA7 GLU 94 HA 0.04 0.21 0.50 -0.75 4.29 4.28 2kjkA7 GLU 94 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 2kjkA7 GLU 94 HB3 0.07 -0.12 -0.01 -0.04 1.99 1.89 2kjkA7 GLU 94 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2kjkA7 GLU 94 HG3 0.04 0.07 -0.15 -0.04 2.34 2.25 2kjkA7 HIS 95 H 0.22 -0.11 -0.09 -0.55 8.41 7.89 2kjkA7 HIS 95 HA -0.00 0.23 0.56 -0.75 4.63 4.66 2kjkA7 HIS 95 HB2 -0.02 -0.04 0.03 -0.04 3.26 3.19 2kjkA7 HIS 95 HB3 -0.09 -0.07 -0.00 -0.04 3.20 3.00 2kjkA7 HIS 95 HD2 -0.04 -0.02 -0.00 -0.04 6.97 6.86 2kjkA7 HIS 95 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.60 2kjkA7 HIS 96 H 0.31 -0.20 -0.40 -0.55 8.41 7.58 2kjkA7 HIS 96 HA -0.03 0.09 0.42 -0.75 4.63 4.35 2kjkA7 HIS 96 HB2 -0.21 -0.03 0.16 -0.04 3.26 3.13 2kjkA7 HIS 96 HB3 -0.36 0.05 0.02 -0.04 3.20 2.87 2kjkA7 HIS 96 HD2 -0.08 0.06 0.01 -0.04 6.97 6.92 2kjkA7 HIS 96 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 2kjkA7 HIS 97 H -0.01 0.15 -0.01 -0.55 8.41 8.00 2kjkA7 HIS 97 HA 0.03 0.07 0.48 -0.75 4.63 4.46 2kjkA7 HIS 97 HB2 -0.19 0.12 0.08 -0.04 3.26 3.23 2kjkA7 HIS 97 HB3 -0.52 -0.12 0.10 -0.04 3.20 2.62 2kjkA7 HIS 97 HD2 -0.05 0.08 0.12 -0.04 6.97 7.07 2kjkA7 HIS 97 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 2kjkA7 HIS 98 H 0.16 0.07 0.03 -0.55 8.41 8.13 2kjkA7 HIS 98 HA -0.06 0.15 0.44 -0.75 4.63 4.41 2kjkA7 HIS 98 HB2 -0.06 0.22 -0.26 -0.04 3.26 3.12 2kjkA7 HIS 98 HB3 0.01 -0.03 0.01 -0.04 3.20 3.15 2kjkA7 HIS 98 HD2 -0.07 0.10 0.04 -0.04 6.97 6.99 2kjkA7 HIS 98 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2kjkA7 HIS 99 H -0.18 0.11 0.07 -0.55 8.41 7.87 2kjkA7 HIS 99 HA 0.03 0.09 0.46 -0.75 4.63 4.46 2kjkA7 HIS 99 HB2 0.10 -0.00 0.08 -0.04 3.26 3.40 2kjkA7 HIS 99 HB3 0.18 0.03 0.04 -0.04 3.20 3.41 2kjkA7 HIS 99 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 2kjkA7 HIS 99 HE1 0.15 0.03 0.02 -0.04 7.75 7.90 2kjkA7 HIS 100 H -0.32 0.18 -0.19 -0.55 8.41 7.53 2kjkA7 HIS 100 HA -0.18 0.18 0.19 -0.75 4.63 4.06 2kjkA7 HIS 100 HB2 -0.05 0.01 0.04 -0.04 3.26 3.22 2kjkA7 HIS 100 HB3 -0.03 0.20 -0.08 -0.04 3.20 3.24 2kjkA7 HIS 100 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 2kjkA7 HIS 100 HE1 0.04 0.00 -0.04 -0.04 7.75 7.70