============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 -23.374 36.007 -0.369 -99.200 -91.000 PHE 17 1.000 -20.738 48.467 -5.900 -99.200 -91.000 HIS 41 0.900 -42.350 28.212 11.118 -99.200 -91.000 HIS 45 0.900 -43.845 25.378 14.369 -99.200 -91.000 HIS 49 0.900 -50.695 23.120 5.258 -99.200 -91.000 HIS 50 0.900 -52.930 30.031 6.093 -99.200 -91.000 HIS 52 0.900 -45.036 25.162 1.212 -99.200 -91.000 TYR 68 0.840 -30.304 40.528 -14.935 -99.200 -91.000 TYR 77 0.840 -26.268 30.500 -12.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knlO1 PRO 2 HA -0.03 -0.02 0.09 -0.51 4.44 3.98 3knlO1 PRO 2 HB2 -0.04 -0.27 0.17 -0.04 2.28 2.10 3knlO1 PRO 2 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 3knlO1 PRO 2 HG2 -0.03 0.04 -0.06 -0.04 2.03 1.94 3knlO1 PRO 2 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.94 3knlO1 PRO 2 HD2 -0.03 -0.01 -0.02 -0.04 3.68 3.57 3knlO1 PRO 2 HD3 -0.04 -0.00 0.01 -0.04 3.65 3.57 3knlO1 ILE 3 H -0.03 0.12 0.05 -0.55 8.25 7.84 3knlO1 ILE 3 HA -0.01 0.06 0.50 -0.75 4.18 3.98 3knlO1 ILE 3 HB -0.02 0.04 -0.06 -0.04 1.89 1.81 3knlO1 ILE 3 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 3knlO1 ILE 3 HG13 -0.02 0.05 -0.01 -0.04 1.21 1.19 3knlO1 ILE 3 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.84 3knlO1 ILE 3 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.89 3knlO1 THR 4 H -0.01 0.12 0.17 -0.55 8.28 8.01 3knlO1 THR 4 HA -0.01 0.22 0.70 -0.75 4.39 4.55 3knlO1 THR 4 HB -0.01 -0.06 0.09 -0.04 4.32 4.31 3knlO1 THR 4 HG23 -0.01 0.08 -0.01 -0.04 1.22 1.25 3knlO1 LYS 5 H -0.01 0.22 0.14 -0.55 8.42 8.21 3knlO1 LYS 5 HA -0.01 0.09 0.30 -0.75 4.32 3.95 3knlO1 LYS 5 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 3knlO1 LYS 5 HB3 -0.01 0.06 0.13 -0.04 1.79 1.93 3knlO1 LYS 5 HG2 -0.01 -0.07 0.15 -0.04 1.46 1.49 3knlO1 LYS 5 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 3knlO1 LYS 5 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3knlO1 LYS 5 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 3knlO1 LYS 5 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 3knlO1 LYS 5 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 3knlO1 GLU 6 H -0.00 -0.03 -0.68 -0.55 8.60 7.34 3knlO1 GLU 6 HA -0.00 0.12 0.49 -0.75 4.29 4.15 3knlO1 GLU 6 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.11 3knlO1 GLU 6 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 3knlO1 GLU 6 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 3knlO1 GLU 6 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 3knlO1 GLU 7 H -0.00 0.11 0.08 -0.55 8.60 8.24 3knlO1 GLU 7 HA 0.01 0.02 0.28 -0.75 4.29 3.84 3knlO1 GLU 7 HB2 0.00 0.08 -0.02 -0.04 2.09 2.11 3knlO1 GLU 7 HB3 0.00 0.03 0.12 -0.04 1.99 2.11 3knlO1 GLU 7 HG2 -0.00 -0.09 0.16 -0.04 2.34 2.37 3knlO1 GLU 7 HG3 -0.01 0.13 0.05 -0.04 2.34 2.48 3knlO1 LYS 8 H -0.00 0.35 -1.03 -0.55 8.42 7.19 3knlO1 LYS 8 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 3knlO1 LYS 8 HB2 -0.01 -0.03 -0.22 -0.04 1.87 1.57 3knlO1 LYS 8 HB3 -0.01 0.20 -0.05 -0.04 1.79 1.90 3knlO1 LYS 8 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3knlO1 LYS 8 HG3 -0.01 -0.03 -0.29 -0.04 1.46 1.09 3knlO1 LYS 8 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 3knlO1 LYS 8 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 3knlO1 LYS 8 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3knlO1 LYS 8 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3knlO1 GLN 9 H 0.00 0.54 0.13 -0.55 8.47 8.60 3knlO1 GLN 9 HA 0.00 -0.05 0.35 -0.75 4.36 3.90 3knlO1 GLN 9 HB2 0.00 -0.01 0.18 -0.04 2.15 2.28 3knlO1 GLN 9 HB3 0.00 -0.07 -0.02 -0.04 2.02 1.89 3knlO1 GLN 9 HG2 -0.00 0.57 0.33 -0.04 2.40 3.26 3knlO1 GLN 9 HG3 0.00 -0.08 0.07 -0.04 2.39 2.34 3knlO1 GLN 9 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 3knlO1 GLN 9 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3knlO1 LYS 10 H 0.01 0.21 -0.22 -0.55 8.42 7.87 3knlO1 LYS 10 HA 0.02 0.02 0.21 -0.75 4.32 3.81 3knlO1 LYS 10 HB2 0.02 0.03 -0.06 -0.04 1.87 1.82 3knlO1 LYS 10 HB3 0.02 -0.07 -0.00 -0.04 1.79 1.69 3knlO1 LYS 10 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 3knlO1 LYS 10 HG3 0.04 -0.13 -0.03 -0.04 1.46 1.31 3knlO1 LYS 10 HD2 0.04 0.02 -0.13 -0.04 1.69 1.58 3knlO1 LYS 10 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 3knlO1 LYS 10 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 3knlO1 LYS 10 HE3 0.04 0.03 -0.03 -0.04 2.99 3.00 3knlO1 VAL 11 H 0.04 0.37 -0.40 -0.55 8.24 7.71 3knlO1 VAL 11 HA 0.22 0.02 0.21 -0.75 4.13 3.83 3knlO1 VAL 11 HB 0.01 0.16 0.09 -0.04 2.12 2.35 3knlO1 VAL 11 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 3knlO1 VAL 11 HG23 0.03 0.05 0.03 -0.04 0.95 1.02 3knlO1 ILE 12 H 0.04 0.39 -0.08 -0.55 8.25 8.04 3knlO1 ILE 12 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 3knlO1 ILE 12 HB 0.01 0.07 0.15 -0.04 1.89 2.08 3knlO1 ILE 12 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.35 3knlO1 ILE 12 HG13 0.00 0.22 0.06 -0.04 1.21 1.45 3knlO1 ILE 12 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3knlO1 ILE 12 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3knlO1 GLN 13 H 0.03 0.74 -0.10 -0.55 8.47 8.60 3knlO1 GLN 13 HA -0.01 -0.07 0.47 -0.75 4.36 4.00 3knlO1 GLN 13 HB2 0.01 0.07 -0.01 -0.04 2.15 2.17 3knlO1 GLN 13 HB3 -0.00 -0.04 0.15 -0.04 2.02 2.09 3knlO1 GLN 13 HG2 -0.00 -0.07 -0.03 -0.04 2.40 2.25 3knlO1 GLN 13 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.28 3knlO1 GLN 13 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3knlO1 GLN 13 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3knlO1 GLU 14 H 0.07 -0.01 -1.08 -0.55 8.60 7.04 3knlO1 GLU 14 HA -0.07 0.04 0.61 -0.75 4.29 4.11 3knlO1 GLU 14 HB2 -0.01 -0.03 -0.08 -0.04 2.09 1.93 3knlO1 GLU 14 HB3 0.10 0.11 -0.00 -0.04 1.99 2.17 3knlO1 GLU 14 HG2 -0.03 -0.07 -0.07 -0.04 2.34 2.13 3knlO1 GLU 14 HG3 -0.37 0.01 -0.11 -0.04 2.34 1.83 3knlO1 PHE 15 H 0.13 0.16 0.11 -0.55 8.34 8.19 3knlO1 PHE 15 HA -0.03 0.21 0.89 -0.75 4.62 4.94 3knlO1 PHE 15 HB2 -0.03 0.12 0.08 -0.04 3.15 3.28 3knlO1 PHE 15 HB3 -0.03 -0.19 -0.00 -0.04 3.06 2.80 3knlO1 PHE 15 HD2 -0.02 0.12 -0.04 -0.04 7.28 7.29 3knlO1 PHE 15 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.26 3knlO1 PHE 15 HZ -0.02 0.05 -0.10 -0.04 7.32 7.21 3knlO1 ALA 16 H -0.01 0.08 0.07 -0.55 8.40 8.00 3knlO1 ALA 16 HA -0.10 0.03 0.54 -0.75 4.34 4.05 3knlO1 ALA 16 HB3 -0.14 0.04 -0.05 -0.04 1.41 1.22 3knlO1 ARG 17 H -0.25 0.08 0.20 -0.55 8.46 7.94 3knlO1 ARG 17 HA 0.03 0.17 0.52 -0.75 4.34 4.31 3knlO1 ARG 17 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 3knlO1 ARG 17 HB3 0.22 0.05 0.15 -0.04 1.80 2.18 3knlO1 ARG 17 HG2 0.03 0.02 0.09 -0.04 1.67 1.77 3knlO1 ARG 17 HG3 0.08 -0.11 0.11 -0.04 1.67 1.72 3knlO1 ARG 17 HD2 0.06 0.11 0.07 -0.04 3.22 3.42 3knlO1 ARG 17 HD3 0.07 -0.05 0.07 -0.04 3.22 3.27 3knlO1 PHE 18 H -0.31 -0.06 -0.50 -0.55 8.34 6.92 3knlO1 PHE 18 HA 0.01 0.14 0.29 -0.75 4.62 4.31 3knlO1 PHE 18 HB2 0.01 0.05 0.03 -0.04 3.15 3.20 3knlO1 PHE 18 HB3 0.01 0.27 0.16 -0.04 3.06 3.46 3knlO1 PHE 18 HD2 0.01 0.21 -0.33 -0.04 7.28 7.14 3knlO1 PHE 18 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 3knlO1 PHE 18 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 3knlO1 PRO 19 HA -0.01 -0.04 0.38 -0.51 4.44 4.26 3knlO1 PRO 19 HB2 0.09 0.03 0.09 -0.04 2.28 2.44 3knlO1 PRO 19 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 3knlO1 PRO 19 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 3knlO1 PRO 19 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3knlO1 PRO 19 HD2 0.13 0.13 0.13 -0.04 3.68 4.03 3knlO1 PRO 19 HD3 0.07 0.18 0.09 -0.04 3.65 3.94 3knlO1 GLY 20 H -0.05 0.12 0.07 -0.55 8.43 8.03 3knlO1 GLY 20 HA2 0.00 0.01 0.33 -0.51 4.01 3.85 3knlO1 GLY 20 HA3 0.06 0.23 0.85 -0.51 4.01 4.64 3knlO1 ASP 21 H -0.50 0.61 -0.10 -0.55 8.40 7.86 3knlO1 ASP 21 HA -0.27 -0.00 0.37 -0.75 4.63 3.98 3knlO1 ASP 21 HB2 -1.51 0.17 0.16 -0.04 2.71 1.49 3knlO1 ASP 21 HB3 -0.46 -0.09 0.24 -0.04 2.70 2.35 3knlO1 THR 22 H -0.05 0.19 0.24 -0.55 8.28 8.11 3knlO1 THR 22 HA -0.04 0.19 0.83 -0.75 4.39 4.61 3knlO1 THR 22 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 3knlO1 THR 22 HG23 -0.02 0.13 -0.04 -0.04 1.22 1.26 3knlO1 GLY 23 H -0.05 0.00 -0.48 -0.55 8.43 7.36 3knlO1 GLY 23 HA2 -0.01 0.20 0.65 -0.51 4.01 4.34 3knlO1 GLY 23 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 3knlO1 SER 24 H 0.02 0.09 0.09 -0.55 8.46 8.12 3knlO1 SER 24 HA 0.06 0.10 0.33 -0.75 4.49 4.22 3knlO1 SER 24 HB2 0.05 -0.05 0.24 -0.04 3.95 4.16 3knlO1 SER 24 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 3knlO1 THR 25 H 0.08 -0.02 0.24 -0.55 8.28 8.02 3knlO1 THR 25 HA 0.06 0.23 0.83 -0.75 4.39 4.77 3knlO1 THR 25 HB 0.13 -0.06 0.16 -0.04 4.32 4.51 3knlO1 THR 25 HG23 0.16 0.01 -0.11 -0.04 1.22 1.24 3knlO1 GLU 26 H 0.08 -0.02 0.19 -0.55 8.60 8.31 3knlO1 GLU 26 HA 0.09 0.09 0.37 -0.75 4.29 4.09 3knlO1 GLU 26 HB2 0.07 -0.09 0.16 -0.04 2.09 2.19 3knlO1 GLU 26 HB3 0.15 0.19 0.05 -0.04 1.99 2.35 3knlO1 GLU 26 HG2 0.08 -0.14 0.16 -0.04 2.34 2.40 3knlO1 GLU 26 HG3 0.07 0.02 0.09 -0.04 2.34 2.47 3knlO1 VAL 27 H 0.03 -0.02 -0.31 -0.55 8.24 7.38 3knlO1 VAL 27 HA -0.04 0.11 0.40 -0.75 4.13 3.85 3knlO1 VAL 27 HB -0.02 0.10 -0.16 -0.04 2.12 2.01 3knlO1 VAL 27 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 3knlO1 VAL 27 HG23 0.03 0.03 -0.15 -0.04 0.95 0.81 3knlO1 GLN 28 H -0.01 0.26 -0.27 -0.55 8.47 7.90 3knlO1 GLN 28 HA -0.04 -0.00 0.26 -0.75 4.36 3.82 3knlO1 GLN 28 HB2 0.00 0.06 0.14 -0.04 2.15 2.32 3knlO1 GLN 28 HB3 -0.02 -0.06 -0.03 -0.04 2.02 1.87 3knlO1 GLN 28 HG2 -0.02 -0.08 0.04 -0.04 2.40 2.30 3knlO1 GLN 28 HG3 -0.01 0.33 0.10 -0.04 2.39 2.76 3knlO1 GLN 28 HE21 -0.01 -0.16 -0.01 -0.04 6.97 6.75 3knlO1 GLN 28 HE22 0.00 0.27 -0.03 -0.04 7.69 7.90 3knlO1 VAL 29 H -0.03 0.50 -0.34 -0.55 8.24 7.82 3knlO1 VAL 29 HA -0.05 -0.03 0.33 -0.75 4.13 3.63 3knlO1 VAL 29 HB -0.07 0.15 0.13 -0.04 2.12 2.29 3knlO1 VAL 29 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 3knlO1 VAL 29 HG23 0.03 0.07 -0.03 -0.04 0.95 0.98 3knlO1 ALA 30 H -0.30 0.40 0.01 -0.55 8.40 7.97 3knlO1 ALA 30 HA -0.40 0.02 0.36 -0.75 4.34 3.56 3knlO1 ALA 30 HB3 -1.35 0.02 0.07 -0.04 1.41 0.11 3knlO1 LEU 31 H -0.21 0.78 -0.09 -0.55 8.37 8.30 3knlO1 LEU 31 HA -0.11 -0.03 0.31 -0.75 4.35 3.78 3knlO1 LEU 31 HB2 -0.09 -0.02 -0.06 -0.04 1.64 1.43 3knlO1 LEU 31 HB3 -0.08 0.14 -0.00 -0.04 1.64 1.66 3knlO1 LEU 31 HG -0.05 -0.03 -0.12 -0.04 1.64 1.41 3knlO1 LEU 31 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3knlO1 LEU 31 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 3knlO1 LEU 32 H -0.10 0.58 -0.44 -0.55 8.37 7.86 3knlO1 LEU 32 HA -0.05 -0.02 0.67 -0.75 4.35 4.19 3knlO1 LEU 32 HB2 -0.06 0.24 0.27 -0.04 1.64 2.05 3knlO1 LEU 32 HB3 -0.04 -0.10 -0.02 -0.04 1.64 1.44 3knlO1 LEU 32 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 3knlO1 LEU 32 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3knlO1 LEU 32 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 3knlO1 THR 33 H -0.09 1.03 0.29 -0.55 8.28 8.96 3knlO1 THR 33 HA -0.04 -0.09 0.36 -0.75 4.39 3.86 3knlO1 THR 33 HB -0.12 0.07 0.08 -0.04 4.32 4.32 3knlO1 THR 33 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 3knlO1 LEU 34 H -0.09 0.52 -0.70 -0.55 8.37 7.56 3knlO1 LEU 34 HA -0.04 0.04 0.45 -0.75 4.35 4.04 3knlO1 LEU 34 HB2 -0.07 0.03 0.01 -0.04 1.64 1.56 3knlO1 LEU 34 HB3 -0.07 0.17 0.07 -0.04 1.64 1.77 3knlO1 LEU 34 HG -0.03 -0.06 -0.20 -0.04 1.64 1.31 3knlO1 LEU 34 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3knlO1 LEU 34 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 3knlO1 ARG 35 H -0.05 0.38 0.06 -0.55 8.46 8.30 3knlO1 ARG 35 HA -0.03 -0.05 0.37 -0.75 4.34 3.88 3knlO1 ARG 35 HB2 -0.03 0.05 0.17 -0.04 1.90 2.05 3knlO1 ARG 35 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.72 3knlO1 ARG 35 HG2 -0.03 -0.10 0.13 -0.04 1.67 1.62 3knlO1 ARG 35 HG3 -0.04 0.52 0.37 -0.04 1.67 2.48 3knlO1 ARG 35 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 3knlO1 ARG 35 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.17 3knlO1 ILE 36 H -0.03 0.73 -0.21 -0.55 8.25 8.18 3knlO1 ILE 36 HA -0.03 -0.03 0.42 -0.75 4.18 3.79 3knlO1 ILE 36 HB -0.03 0.13 0.07 -0.04 1.89 2.02 3knlO1 ILE 36 HG12 -0.03 -0.05 -0.06 -0.04 1.49 1.31 3knlO1 ILE 36 HG13 -0.03 0.08 -0.14 -0.04 1.21 1.08 3knlO1 ILE 36 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.68 3knlO1 ILE 36 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 3knlO1 ASN 37 H -0.02 0.60 -0.04 -0.55 8.53 8.52 3knlO1 ASN 37 HA -0.00 -0.05 0.35 -0.75 4.76 4.30 3knlO1 ASN 37 HB2 -0.01 0.11 0.11 -0.04 2.88 3.05 3knlO1 ASN 37 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.83 3knlO1 ASN 37 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.03 3knlO1 ASN 37 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.70 3knlO1 ARG 38 H -0.01 0.28 -0.95 -0.55 8.46 7.23 3knlO1 ARG 38 HA 0.00 0.06 0.50 -0.75 4.34 4.15 3knlO1 ARG 38 HB2 -0.02 0.47 0.27 -0.04 1.90 2.58 3knlO1 ARG 38 HB3 -0.02 -0.11 0.07 -0.04 1.80 1.71 3knlO1 ARG 38 HG2 -0.01 0.12 -0.04 -0.04 1.67 1.69 3knlO1 ARG 38 HG3 -0.02 -0.09 0.00 -0.04 1.67 1.52 3knlO1 ARG 38 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 3knlO1 ARG 38 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 3knlO1 LEU 39 H 0.00 0.47 0.18 -0.55 8.37 8.48 3knlO1 LEU 39 HA 0.09 -0.09 0.39 -0.75 4.35 3.99 3knlO1 LEU 39 HB2 -0.01 0.18 0.27 -0.04 1.64 2.05 3knlO1 LEU 39 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 3knlO1 LEU 39 HG 0.00 0.04 0.08 -0.04 1.64 1.72 3knlO1 LEU 39 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 3knlO1 LEU 39 HD23 0.14 -0.04 0.02 -0.04 0.89 0.97 3knlO1 SER 40 H 0.00 0.95 -0.10 -0.55 8.46 8.77 3knlO1 SER 40 HA 0.00 -0.05 0.30 -0.75 4.49 3.99 3knlO1 SER 40 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.82 3knlO1 SER 40 HB3 0.01 0.14 0.04 -0.04 3.93 4.07 3knlO1 GLU 41 H 0.03 0.53 -0.46 -0.55 8.60 8.16 3knlO1 GLU 41 HA 0.03 0.05 0.51 -0.75 4.29 4.13 3knlO1 GLU 41 HB2 0.03 0.20 0.19 -0.04 2.09 2.46 3knlO1 GLU 41 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 3knlO1 GLU 41 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3knlO1 GLU 41 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 3knlO1 HIS 42 H 0.12 0.38 0.01 -0.55 8.41 8.38 3knlO1 HIS 42 HA 0.01 0.06 0.41 -0.75 4.63 4.36 3knlO1 HIS 42 HB2 -0.05 0.02 0.04 -0.04 3.26 3.23 3knlO1 HIS 42 HB3 -0.02 -0.02 0.20 -0.04 3.20 3.31 3knlO1 HIS 42 HD2 -0.03 -0.04 -0.01 -0.04 6.97 6.84 3knlO1 HIS 42 HE1 -0.78 0.01 -0.01 -0.04 7.75 6.92 3knlO1 LEU 43 H 0.01 0.53 0.05 -0.55 8.37 8.42 3knlO1 LEU 43 HA -0.27 -0.01 0.28 -0.75 4.35 3.60 3knlO1 LEU 43 HB2 0.03 0.17 -0.03 -0.04 1.64 1.78 3knlO1 LEU 43 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.55 3knlO1 LEU 43 HG 0.08 0.07 0.03 -0.04 1.64 1.78 3knlO1 LEU 43 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.82 3knlO1 LEU 43 HD23 0.02 -0.04 0.01 -0.04 0.89 0.83 3knlO1 LYS 44 H 0.00 0.31 -0.67 -0.55 8.42 7.50 3knlO1 LYS 44 HA 0.01 -0.03 0.28 -0.75 4.32 3.83 3knlO1 LYS 44 HB2 0.02 0.33 0.23 -0.04 1.87 2.41 3knlO1 LYS 44 HB3 0.02 0.22 0.09 -0.04 1.79 2.08 3knlO1 LYS 44 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 3knlO1 LYS 44 HG3 0.02 -0.06 0.09 -0.04 1.46 1.46 3knlO1 LYS 44 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 3knlO1 LYS 44 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 3knlO1 LYS 44 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 3knlO1 LYS 44 HE3 0.02 0.23 -0.06 -0.04 2.99 3.13 3knlO1 VAL 45 H 0.00 0.52 -0.66 -0.55 8.24 7.54 3knlO1 VAL 45 HA -0.01 0.15 0.95 -0.75 4.13 4.46 3knlO1 VAL 45 HB 0.30 0.06 0.12 -0.04 2.12 2.56 3knlO1 VAL 45 HG13 -0.03 -0.04 0.02 -0.04 0.97 0.88 3knlO1 VAL 45 HG23 0.07 0.07 -0.03 -0.04 0.95 1.01 3knlO1 HIS 46 H -0.02 0.38 0.10 -0.55 8.41 8.33 3knlO1 HIS 46 HA -0.09 0.20 0.87 -0.75 4.63 4.85 3knlO1 HIS 46 HB2 -0.55 -0.01 0.14 -0.04 3.26 2.80 3knlO1 HIS 46 HB3 -0.13 -0.12 0.21 -0.04 3.20 3.12 3knlO1 HIS 46 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 3knlO1 HIS 46 HE1 0.06 0.02 -0.05 -0.04 7.75 7.74 3knlO1 LYS 47 H -0.05 0.27 -0.35 -0.55 8.42 7.74 3knlO1 LYS 47 HA -0.02 0.03 0.36 -0.75 4.32 3.93 3knlO1 LYS 47 HB2 0.01 -0.05 0.17 -0.04 1.87 1.96 3knlO1 LYS 47 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 3knlO1 LYS 47 HG2 -0.04 0.08 -0.16 -0.04 1.46 1.30 3knlO1 LYS 47 HG3 -0.03 -0.05 -0.08 -0.04 1.46 1.25 3knlO1 LYS 47 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 3knlO1 LYS 47 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.71 3knlO1 LYS 47 HE2 -0.03 0.08 0.00 -0.04 2.99 3.00 3knlO1 LYS 47 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.85 3knlO1 LYS 48 H -0.10 0.48 -0.77 -0.55 8.42 7.47 3knlO1 LYS 48 HA -0.38 0.19 0.82 -0.75 4.32 4.20 3knlO1 LYS 48 HB2 -0.07 0.00 -0.07 -0.04 1.87 1.69 3knlO1 LYS 48 HB3 -0.09 -0.04 0.12 -0.04 1.79 1.75 3knlO1 LYS 48 HG2 -0.04 0.00 -0.35 -0.04 1.46 1.03 3knlO1 LYS 48 HG3 -0.03 0.00 -0.06 -0.04 1.46 1.34 3knlO1 LYS 48 HD2 0.04 -0.05 0.07 -0.04 1.69 1.70 3knlO1 LYS 48 HD3 0.06 0.12 0.10 -0.04 1.68 1.92 3knlO1 LYS 48 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 3knlO1 LYS 48 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3knlO1 ASP 49 H -0.14 0.65 0.27 -0.55 8.40 8.63 3knlO1 ASP 49 HA -0.01 0.12 0.73 -0.75 4.63 4.72 3knlO1 ASP 49 HB2 0.03 0.11 0.23 -0.04 2.71 3.03 3knlO1 ASP 49 HB3 -0.01 0.03 0.31 -0.04 2.70 2.99 3knlO1 HIS 50 H -0.34 0.48 -0.16 -0.55 8.41 7.84 3knlO1 HIS 50 HA 0.02 0.09 0.31 -0.75 4.63 4.29 3knlO1 HIS 50 HB2 -0.14 0.03 0.02 -0.04 3.26 3.12 3knlO1 HIS 50 HB3 -0.12 0.02 0.08 -0.04 3.20 3.14 3knlO1 HIS 50 HD2 -0.01 0.01 0.04 -0.04 6.97 6.96 3knlO1 HIS 50 HE1 -0.05 0.16 -0.00 -0.04 7.75 7.82 3knlO1 HIS 51 H 0.27 0.08 -0.35 -0.55 8.41 7.87 3knlO1 HIS 51 HA 0.08 0.18 0.64 -0.75 4.63 4.78 3knlO1 HIS 51 HB2 0.04 -0.01 0.06 -0.04 3.26 3.31 3knlO1 HIS 51 HB3 0.04 0.05 0.02 -0.04 3.20 3.27 3knlO1 HIS 51 HD2 0.03 0.02 0.01 -0.04 6.97 6.99 3knlO1 HIS 51 HE1 0.05 0.05 0.02 -0.04 7.75 7.82 3knlO1 SER 52 H 0.17 0.15 -0.05 -0.55 8.46 8.19 3knlO1 SER 52 HA 0.09 0.09 0.50 -0.75 4.49 4.41 3knlO1 SER 52 HB2 0.16 0.15 0.18 -0.04 3.95 4.39 3knlO1 SER 52 HB3 0.14 0.00 0.07 -0.04 3.93 4.11 3knlO1 HIS 53 H 0.19 0.39 -0.21 -0.55 8.41 8.23 3knlO1 HIS 53 HA 0.04 0.02 0.32 -0.75 4.63 4.26 3knlO1 HIS 53 HB2 0.06 0.06 0.02 -0.04 3.26 3.37 3knlO1 HIS 53 HB3 0.07 0.13 0.01 -0.04 3.20 3.37 3knlO1 HIS 53 HD2 0.04 0.02 -0.06 -0.04 6.97 6.93 3knlO1 HIS 53 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3knlO1 ARG 54 H 0.14 0.22 -0.60 -0.55 8.46 7.66 3knlO1 ARG 54 HA 0.11 0.03 0.38 -0.75 4.34 4.10 3knlO1 ARG 54 HB2 0.04 0.02 0.16 -0.04 1.90 2.09 3knlO1 ARG 54 HB3 0.08 0.34 0.24 -0.04 1.80 2.42 3knlO1 ARG 54 HG2 0.05 -0.00 -0.01 -0.04 1.67 1.67 3knlO1 ARG 54 HG3 0.04 -0.03 -0.43 -0.04 1.67 1.21 3knlO1 ARG 54 HD2 0.03 -0.03 0.03 -0.04 3.22 3.22 3knlO1 ARG 54 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3knlO1 GLY 55 H 0.05 0.36 -0.15 -0.55 8.43 8.16 3knlO1 GLY 55 HA2 0.01 0.00 0.41 -0.51 4.01 3.93 3knlO1 GLY 55 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 3knlO1 LEU 56 H -0.03 0.49 -0.16 -0.55 8.37 8.13 3knlO1 LEU 56 HA -0.05 -0.01 0.38 -0.75 4.35 3.91 3knlO1 LEU 56 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.51 3knlO1 LEU 56 HB3 -0.27 0.15 0.21 -0.04 1.64 1.68 3knlO1 LEU 56 HG -0.21 0.03 -0.34 -0.04 1.64 1.07 3knlO1 LEU 56 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3knlO1 LEU 56 HD23 -0.27 -0.00 -0.10 -0.04 0.89 0.48 3knlO1 LEU 57 H -0.12 0.77 -0.08 -0.55 8.37 8.40 3knlO1 LEU 57 HA -0.06 -0.04 0.30 -0.75 4.35 3.80 3knlO1 LEU 57 HB2 0.03 0.17 0.18 -0.04 1.64 1.98 3knlO1 LEU 57 HB3 0.02 0.02 0.04 -0.04 1.64 1.68 3knlO1 LEU 57 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 3knlO1 LEU 57 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.97 3knlO1 LEU 57 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3knlO1 MET 58 H -0.00 0.56 -0.07 -0.55 8.47 8.40 3knlO1 MET 58 HA 0.00 -0.00 0.40 -0.75 4.52 4.16 3knlO1 MET 58 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 3knlO1 MET 58 HB3 0.00 -0.05 0.06 -0.04 2.03 1.99 3knlO1 MET 58 HG2 0.01 -0.04 0.05 -0.04 2.63 2.61 3knlO1 MET 58 HG3 0.01 0.28 0.10 -0.04 2.56 2.91 3knlO1 MET 58 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 3knlO1 MET 59 H -0.02 0.79 -0.08 -0.55 8.47 8.61 3knlO1 MET 59 HA -0.02 -0.07 0.38 -0.75 4.52 4.06 3knlO1 MET 59 HB2 -0.03 0.29 0.36 -0.04 2.15 2.74 3knlO1 MET 59 HB3 -0.03 -0.07 0.08 -0.04 2.03 1.97 3knlO1 MET 59 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.53 3knlO1 MET 59 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.51 3knlO1 MET 59 HE3 -0.02 -0.02 -0.22 -0.04 2.10 1.81 3knlO1 VAL 60 H -0.03 0.69 -0.02 -0.55 8.24 8.32 3knlO1 VAL 60 HA -0.01 -0.04 0.42 -0.75 4.13 3.75 3knlO1 VAL 60 HB -0.02 0.12 0.05 -0.04 2.12 2.23 3knlO1 VAL 60 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 3knlO1 VAL 60 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 3knlO1 GLY 61 H -0.01 0.55 -0.37 -0.55 8.43 8.05 3knlO1 GLY 61 HA2 0.00 -0.04 0.43 -0.51 4.01 3.89 3knlO1 GLY 61 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 3knlO1 GLN 62 H -0.01 0.55 -0.19 -0.55 8.47 8.28 3knlO1 GLN 62 HA 0.00 -0.01 0.51 -0.75 4.36 4.10 3knlO1 GLN 62 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 3knlO1 GLN 62 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 3knlO1 GLN 62 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 3knlO1 GLN 62 HG3 -0.01 -0.09 -0.04 -0.04 2.39 2.22 3knlO1 GLN 62 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3knlO1 GLN 62 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.67 3knlO1 ARG 63 H -0.00 0.39 -0.03 -0.55 8.46 8.26 3knlO1 ARG 63 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 3knlO1 ARG 63 HB2 -0.01 0.01 0.13 -0.04 1.90 1.98 3knlO1 ARG 63 HB3 0.00 0.17 0.11 -0.04 1.80 2.04 3knlO1 ARG 63 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 3knlO1 ARG 63 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.66 3knlO1 ARG 63 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 3knlO1 ARG 63 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3knlO1 ARG 64 H 0.01 0.35 -0.66 -0.55 8.46 7.61 3knlO1 ARG 64 HA 0.04 0.04 0.49 -0.75 4.34 4.16 3knlO1 ARG 64 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 3knlO1 ARG 64 HB3 0.02 0.14 0.18 -0.04 1.80 2.10 3knlO1 ARG 64 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 3knlO1 ARG 64 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 3knlO1 ARG 64 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 3knlO1 ARG 64 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3knlO1 ARG 65 H 0.02 0.49 0.13 -0.55 8.46 8.55 3knlO1 ARG 65 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 3knlO1 ARG 65 HB2 0.01 0.07 0.25 -0.04 1.90 2.19 3knlO1 ARG 65 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 3knlO1 ARG 65 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 3knlO1 ARG 65 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3knlO1 ARG 65 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 3knlO1 ARG 65 HD3 0.01 0.32 0.21 -0.04 3.22 3.72 3knlO1 LEU 66 H 0.03 0.60 -0.11 -0.55 8.37 8.34 3knlO1 LEU 66 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 3knlO1 LEU 66 HB2 0.03 0.19 0.05 -0.04 1.64 1.87 3knlO1 LEU 66 HB3 0.06 -0.05 -0.06 -0.04 1.64 1.56 3knlO1 LEU 66 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 3knlO1 LEU 66 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 3knlO1 LEU 66 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3knlO1 LEU 67 H 0.08 0.49 -0.14 -0.55 8.37 8.25 3knlO1 LEU 67 HA 0.18 -0.09 0.34 -0.75 4.35 4.02 3knlO1 LEU 67 HB2 0.11 0.16 0.27 -0.04 1.64 2.13 3knlO1 LEU 67 HB3 0.27 -0.09 0.00 -0.04 1.64 1.78 3knlO1 LEU 67 HG 0.07 0.25 0.21 -0.04 1.64 2.13 3knlO1 LEU 67 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 3knlO1 LEU 67 HD23 0.13 -0.04 -0.00 -0.04 0.89 0.93 3knlO1 ARG 68 H 0.06 0.81 -0.15 -0.55 8.46 8.62 3knlO1 ARG 68 HA -0.06 -0.05 0.28 -0.75 4.34 3.75 3knlO1 ARG 68 HB2 0.01 -0.02 0.06 -0.04 1.90 1.92 3knlO1 ARG 68 HB3 0.04 0.16 0.13 -0.04 1.80 2.09 3knlO1 ARG 68 HG2 -0.00 -0.03 -0.18 -0.04 1.67 1.42 3knlO1 ARG 68 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 3knlO1 ARG 68 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 3knlO1 ARG 68 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3knlO1 TYR 69 H 0.16 0.57 -0.14 -0.55 8.29 8.33 3knlO1 TYR 69 HA -0.02 -0.02 0.46 -0.75 4.56 4.22 3knlO1 TYR 69 HB2 0.00 -0.00 0.14 -0.04 3.06 3.15 3knlO1 TYR 69 HB3 0.01 0.16 0.27 -0.04 2.98 3.38 3knlO1 TYR 69 HD2 0.01 -0.00 0.01 -0.04 7.15 7.13 3knlO1 TYR 69 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.77 3knlO1 LEU 70 H 0.16 0.44 0.03 -0.55 8.37 8.46 3knlO1 LEU 70 HA -0.21 -0.13 0.24 -0.75 4.35 3.50 3knlO1 LEU 70 HB2 0.13 -0.09 0.04 -0.04 1.64 1.68 3knlO1 LEU 70 HB3 0.17 0.16 0.08 -0.04 1.64 2.02 3knlO1 LEU 70 HG 0.22 0.04 -0.27 -0.04 1.64 1.59 3knlO1 LEU 70 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.84 3knlO1 LEU 70 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 3knlO1 GLN 71 H -0.15 0.73 -0.32 -0.55 8.47 8.18 3knlO1 GLN 71 HA -0.38 -0.07 0.31 -0.75 4.36 3.46 3knlO1 GLN 71 HB2 -1.35 -0.05 0.00 -0.04 2.15 0.71 3knlO1 GLN 71 HB3 -0.39 0.09 0.10 -0.04 2.02 1.78 3knlO1 GLN 71 HG2 -0.37 0.01 -0.13 -0.04 2.40 1.87 3knlO1 GLN 71 HG3 -1.01 -0.06 -0.02 -0.04 2.39 1.26 3knlO1 GLN 71 HE21 -0.11 -0.03 -0.03 -0.04 6.97 6.76 3knlO1 GLN 71 HE22 -0.16 -0.02 -0.04 -0.04 7.69 7.43 3knlO1 ARG 72 H -0.16 0.72 0.06 -0.55 8.46 8.52 3knlO1 ARG 72 HA -0.11 -0.08 0.37 -0.75 4.34 3.77 3knlO1 ARG 72 HB2 -0.05 -0.08 0.17 -0.04 1.90 1.89 3knlO1 ARG 72 HB3 -0.09 0.16 0.37 -0.04 1.80 2.20 3knlO1 ARG 72 HG2 -0.10 0.00 -0.16 -0.04 1.67 1.37 3knlO1 ARG 72 HG3 -0.05 -0.04 -0.06 -0.04 1.67 1.48 3knlO1 ARG 72 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3knlO1 ARG 72 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3knlO1 GLU 73 H -0.31 0.44 -0.08 -0.55 8.60 8.11 3knlO1 GLU 73 HA -0.14 -0.02 0.34 -0.75 4.29 3.71 3knlO1 GLU 73 HB2 -0.42 -0.07 0.07 -0.04 2.09 1.63 3knlO1 GLU 73 HB3 -0.22 -0.06 -0.01 -0.04 1.99 1.66 3knlO1 GLU 73 HG2 -0.68 0.08 0.02 -0.04 2.34 1.72 3knlO1 GLU 73 HG3 -1.40 -0.08 -0.06 -0.04 2.34 0.76 3knlO1 ASP 74 H -0.14 0.22 -0.01 -0.55 8.40 7.92 3knlO1 ASP 74 HA -0.03 0.18 0.93 -0.75 4.63 4.95 3knlO1 ASP 74 HB2 -0.03 0.02 0.05 -0.04 2.71 2.70 3knlO1 ASP 74 HB3 -0.02 -0.02 0.21 -0.04 2.70 2.83 3knlO1 PRO 75 HA -0.01 0.02 0.45 -0.51 4.44 4.39 3knlO1 PRO 75 HB2 0.02 -0.08 0.03 -0.04 2.28 2.21 3knlO1 PRO 75 HB3 -0.06 0.19 0.15 -0.04 2.02 2.27 3knlO1 PRO 75 HG2 0.01 -0.21 0.10 -0.04 2.03 1.88 3knlO1 PRO 75 HG3 -0.02 0.05 0.10 -0.04 2.03 2.13 3knlO1 PRO 75 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 3knlO1 PRO 75 HD3 -0.06 0.53 -0.04 -0.04 3.65 4.04 3knlO1 GLU 76 H 0.03 0.13 -0.34 -0.55 8.60 7.88 3knlO1 GLU 76 HA 0.06 0.05 0.36 -0.75 4.29 4.00 3knlO1 GLU 76 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 3knlO1 GLU 76 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 3knlO1 GLU 76 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 3knlO1 GLU 76 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 3knlO1 ARG 77 H 0.04 0.17 0.04 -0.55 8.46 8.16 3knlO1 ARG 77 HA 0.03 0.01 0.33 -0.75 4.34 3.96 3knlO1 ARG 77 HB2 0.04 -0.02 0.16 -0.04 1.90 2.03 3knlO1 ARG 77 HB3 0.03 0.00 0.16 -0.04 1.80 1.95 3knlO1 ARG 77 HG2 0.04 0.16 0.12 -0.04 1.67 1.95 3knlO1 ARG 77 HG3 0.06 -0.02 -0.08 -0.04 1.67 1.59 3knlO1 ARG 77 HD2 0.05 -0.02 0.06 -0.04 3.22 3.27 3knlO1 ARG 77 HD3 0.03 0.01 0.08 -0.04 3.22 3.30 3knlO1 TYR 78 H 0.16 0.32 -1.19 -0.55 8.29 7.02 3knlO1 TYR 78 HA 0.01 -0.05 0.44 -0.75 4.56 4.21 3knlO1 TYR 78 HB2 -0.01 -0.02 -0.32 -0.04 3.06 2.67 3knlO1 TYR 78 HB3 -0.01 0.70 0.29 -0.04 2.98 3.91 3knlO1 TYR 78 HD2 0.00 0.01 -0.03 -0.04 7.15 7.10 3knlO1 TYR 78 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 3knlO1 ARG 79 H 0.11 0.57 0.24 -0.55 8.46 8.84 3knlO1 ARG 79 HA -0.32 0.00 0.39 -0.75 4.34 3.66 3knlO1 ARG 79 HB2 0.01 0.04 0.08 -0.04 1.90 2.00 3knlO1 ARG 79 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3knlO1 ARG 79 HG2 0.09 -0.02 0.04 -0.04 1.67 1.73 3knlO1 ARG 79 HG3 0.26 -0.02 0.07 -0.04 1.67 1.94 3knlO1 ARG 79 HD2 0.13 0.30 0.09 -0.04 3.22 3.70 3knlO1 ARG 79 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 3knlO1 ALA 80 H -0.03 0.30 -0.55 -0.55 8.40 7.56 3knlO1 ALA 80 HA -0.03 0.03 0.40 -0.75 4.34 3.98 3knlO1 ALA 80 HB3 -0.01 0.05 0.06 -0.04 1.41 1.48 3knlO1 LEU 81 H -0.04 0.52 0.01 -0.55 8.37 8.31 3knlO1 LEU 81 HA 0.09 0.00 0.40 -0.75 4.35 4.08 3knlO1 LEU 81 HB2 0.04 0.05 0.22 -0.04 1.64 1.91 3knlO1 LEU 81 HB3 -0.08 0.09 0.24 -0.04 1.64 1.85 3knlO1 LEU 81 HG 0.00 -0.01 -0.15 -0.04 1.64 1.45 3knlO1 LEU 81 HD13 0.17 -0.02 0.09 -0.04 0.93 1.13 3knlO1 LEU 81 HD23 0.05 -0.04 0.00 -0.04 0.89 0.87 3knlO1 ILE 82 H -0.29 0.72 -0.07 -0.55 8.25 8.06 3knlO1 ILE 82 HA -0.14 -0.06 0.26 -0.75 4.18 3.48 3knlO1 ILE 82 HB -0.35 0.06 0.14 -0.04 1.89 1.70 3knlO1 ILE 82 HG12 -0.99 0.06 -0.03 -0.04 1.49 0.49 3knlO1 ILE 82 HG13 -0.78 -0.03 -0.08 -0.04 1.21 0.28 3knlO1 ILE 82 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 3knlO1 ILE 82 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 3knlO1 GLU 83 H -0.09 0.58 -0.13 -0.55 8.60 8.41 3knlO1 GLU 83 HA -0.03 -0.00 0.48 -0.75 4.29 3.99 3knlO1 GLU 83 HB2 -0.04 0.09 0.22 -0.04 2.09 2.32 3knlO1 GLU 83 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 3knlO1 GLU 83 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.30 3knlO1 GLU 83 HG3 -0.04 0.08 0.10 -0.04 2.34 2.44 3knlO1 LYS 84 H -0.01 0.84 0.10 -0.55 8.42 8.78 3knlO1 LYS 84 HA 0.00 -0.06 0.36 -0.75 4.32 3.87 3knlO1 LYS 84 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 3knlO1 LYS 84 HB3 0.10 -0.00 0.17 -0.04 1.79 2.02 3knlO1 LYS 84 HG2 0.08 0.01 -0.15 -0.04 1.46 1.36 3knlO1 LYS 84 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.35 3knlO1 LYS 84 HD2 -0.20 -0.05 -0.01 -0.04 1.69 1.39 3knlO1 LYS 84 HD3 -0.27 -0.04 -0.01 -0.04 1.68 1.32 3knlO1 LYS 84 HE2 -0.71 0.11 0.05 -0.04 2.99 2.39 3knlO1 LYS 84 HE3 -1.17 -0.02 -0.03 -0.04 2.99 1.73 3knlO1 LEU 85 H 0.07 0.72 -0.15 -0.55 8.37 8.45 3knlO1 LEU 85 HA 0.09 0.01 0.47 -0.75 4.35 4.17 3knlO1 LEU 85 HB2 0.01 0.09 -0.07 -0.04 1.64 1.62 3knlO1 LEU 85 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.48 3knlO1 LEU 85 HG 0.20 0.01 -0.00 -0.04 1.64 1.80 3knlO1 LEU 85 HD13 -0.12 -0.04 -0.13 -0.04 0.93 0.60 3knlO1 LEU 85 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 3knlO1 GLY 86 H 0.00 0.28 -0.26 -0.55 8.43 7.90 3knlO1 GLY 86 HA2 -0.01 -0.06 0.44 -0.51 4.01 3.87 3knlO1 GLY 86 HA3 0.00 -0.03 0.48 -0.51 4.01 3.96 3knlO1 ILE 87 H -0.03 0.24 0.09 -0.55 8.25 8.01 3knlO1 ILE 87 HA -0.00 0.17 0.73 -0.75 4.18 4.32 3knlO1 ILE 87 HB -0.03 -0.03 -0.04 -0.04 1.89 1.75 3knlO1 ILE 87 HG12 -0.01 0.19 -0.31 -0.04 1.49 1.31 3knlO1 ILE 87 HG13 -0.02 0.06 -0.59 -0.04 1.21 0.63 3knlO1 ILE 87 HG23 0.01 -0.14 0.08 -0.04 0.93 0.84 3knlO1 ILE 87 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.68 3knlO1 ARG 88 H 0.01 0.06 0.06 -0.55 8.46 8.04 3knlO1 ARG 88 HA 0.03 -0.08 0.37 -0.75 4.34 3.90 3knlO1 ARG 88 HB2 0.01 0.07 -0.39 -0.04 1.90 1.55 3knlO1 ARG 88 HB3 0.03 0.05 0.16 -0.04 1.80 1.99 3knlO1 ARG 88 HG2 0.06 -0.04 0.02 -0.04 1.67 1.67 3knlO1 ARG 88 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 3knlO1 ARG 88 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.23 3knlO1 ARG 88 HD3 0.11 0.01 -0.04 -0.04 3.22 3.26 3knlO1 GLY 89 H 0.02 0.03 -0.01 -0.55 8.43 7.92 3knlO1 GLY 89 HA2 0.01 0.30 0.67 -0.51 4.01 4.49 3knlO1 GLY 89 HA3 0.01 0.06 0.08 -0.51 4.01 3.65