============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 -4.334 -9.192 17.168 -99.200 -91.000 HIS 4 0.900 -13.682 -7.116 15.545 -99.200 -91.000 HIS 5 0.900 -5.934 -8.004 11.354 -99.200 -91.000 HIS 6 0.900 -10.936 -12.710 10.984 -99.200 -91.000 HIS 7 0.900 -12.790 -5.137 7.573 -99.200 -91.000 HIS 8 0.900 -16.817 -12.041 11.469 -99.200 -91.000 HIS 10 0.900 -23.806 -5.916 4.567 -99.200 -91.000 HIS 17 0.900 -9.595 4.873 -8.018 -99.200 -91.000 PHE 22 1.000 6.853 -2.336 -6.129 -99.200 -91.000 PHE 27 1.000 1.486 -1.288 -9.275 -99.200 -91.000 HIS 45 0.900 3.569 -11.393 -4.016 -99.200 -91.000 TYR 58 0.840 9.557 4.037 3.887 -99.200 -91.000 TYR 59 0.840 -0.236 8.581 3.481 -99.200 -91.000 TYR 68 0.840 0.442 -4.922 14.189 -99.200 -91.000 TYR 74 0.840 0.159 3.107 9.140 -99.200 -91.000 PHE 79 1.000 -4.510 11.849 -7.479 -99.200 -91.000 PHE 85 1.000 12.129 4.736 -0.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kanA13 MET 1 HA 0.02 -0.08 0.22 -0.75 4.52 3.92 2kanA13 MET 1 HB2 0.03 -0.01 0.14 -0.04 2.15 2.26 2kanA13 MET 1 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 2kanA13 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 2kanA13 MET 1 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 2kanA13 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2kanA13 GLY 2 H 0.04 0.10 0.09 -0.55 8.43 8.11 2kanA13 GLY 2 HA2 0.07 0.03 0.34 -0.51 4.01 3.93 2kanA13 GLY 2 HA3 0.09 -0.03 0.47 -0.51 4.01 4.03 2kanA13 HIS 3 H 0.18 0.11 0.13 -0.55 8.41 8.28 2kanA13 HIS 3 HA 0.09 0.27 0.81 -0.75 4.63 5.04 2kanA13 HIS 3 HB2 0.02 -0.02 -0.03 -0.04 3.26 3.19 2kanA13 HIS 3 HB3 0.05 -0.02 0.15 -0.04 3.20 3.34 2kanA13 HIS 3 HD2 0.00 -0.04 0.13 -0.04 6.97 7.01 2kanA13 HIS 3 HE1 -0.21 -0.03 0.01 -0.04 7.75 7.47 2kanA13 HIS 4 H 0.19 0.48 -0.17 -0.55 8.41 8.37 2kanA13 HIS 4 HA 0.14 -0.01 0.52 -0.75 4.63 4.52 2kanA13 HIS 4 HB2 0.07 0.04 0.16 -0.04 3.26 3.50 2kanA13 HIS 4 HB3 0.05 0.07 0.23 -0.04 3.20 3.51 2kanA13 HIS 4 HD2 0.13 -0.01 0.01 -0.04 6.97 7.05 2kanA13 HIS 4 HE1 0.14 -0.06 0.06 -0.04 7.75 7.84 2kanA13 HIS 5 H 0.08 0.26 0.23 -0.55 8.41 8.43 2kanA13 HIS 5 HA -0.16 0.20 0.82 -0.75 4.63 4.73 2kanA13 HIS 5 HB2 -0.17 0.06 -0.10 -0.04 3.26 3.01 2kanA13 HIS 5 HB3 -0.11 -0.02 0.22 -0.04 3.20 3.25 2kanA13 HIS 5 HD2 -0.31 -0.03 0.04 -0.04 6.97 6.62 2kanA13 HIS 5 HE1 -0.00 -0.05 0.07 -0.04 7.75 7.72 2kanA13 HIS 6 H -0.32 0.35 -0.15 -0.55 8.41 7.74 2kanA13 HIS 6 HA -0.22 0.07 0.44 -0.75 4.63 4.17 2kanA13 HIS 6 HB2 -0.15 -0.06 -0.15 -0.04 3.26 2.86 2kanA13 HIS 6 HB3 -0.42 -0.01 -0.12 -0.04 3.20 2.61 2kanA13 HIS 6 HD2 -0.13 -0.06 0.08 -0.04 6.97 6.82 2kanA13 HIS 6 HE1 0.03 -0.03 0.02 -0.04 7.75 7.73 2kanA13 HIS 7 H -0.06 0.21 0.07 -0.55 8.41 8.08 2kanA13 HIS 7 HA -0.01 0.14 0.99 -0.75 4.63 5.00 2kanA13 HIS 7 HB2 -0.04 -0.00 0.19 -0.04 3.26 3.37 2kanA13 HIS 7 HB3 -0.00 0.12 0.08 -0.04 3.20 3.35 2kanA13 HIS 7 HD2 -0.05 0.15 -0.22 -0.04 6.97 6.80 2kanA13 HIS 7 HE1 -0.05 0.01 -0.07 -0.04 7.75 7.60 2kanA13 HIS 8 H 0.19 0.23 0.06 -0.55 8.41 8.34 2kanA13 HIS 8 HA 0.08 0.21 0.82 -0.75 4.63 4.99 2kanA13 HIS 8 HB2 0.11 0.01 0.02 -0.04 3.26 3.36 2kanA13 HIS 8 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 2kanA13 HIS 8 HD2 0.12 0.04 -0.11 -0.04 6.97 6.98 2kanA13 HIS 8 HE1 -0.11 0.01 -0.04 -0.04 7.75 7.56 2kanA13 SER 9 H 0.13 -0.01 -0.03 -0.55 8.46 8.01 2kanA13 SER 9 HA 0.13 0.19 0.85 -0.75 4.49 4.91 2kanA13 SER 9 HB2 0.08 0.00 0.00 -0.04 3.95 4.00 2kanA13 SER 9 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2kanA13 HIS 10 H 0.17 0.22 0.17 -0.55 8.41 8.42 2kanA13 HIS 10 HA -0.02 0.15 0.90 -0.75 4.63 4.92 2kanA13 HIS 10 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 2kanA13 HIS 10 HB3 0.02 0.04 -0.07 -0.04 3.20 3.14 2kanA13 HIS 10 HD2 0.00 0.02 -0.10 -0.04 6.97 6.85 2kanA13 HIS 10 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 2kanA13 ALA 11 H -0.01 0.19 0.15 -0.55 8.40 8.19 2kanA13 ALA 11 HA -0.20 0.20 0.65 -0.75 4.34 4.24 2kanA13 ALA 11 HB3 -0.08 0.00 -0.10 -0.04 1.41 1.19 2kanA13 ALA 12 H -0.05 0.17 0.06 -0.55 8.40 8.04 2kanA13 ALA 12 HA -0.01 0.15 0.65 -0.75 4.34 4.37 2kanA13 ALA 12 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2kanA13 VAL 13 H -0.00 0.47 0.06 -0.55 8.24 8.22 2kanA13 VAL 13 HA -0.02 0.04 0.37 -0.75 4.13 3.76 2kanA13 VAL 13 HB -0.01 -0.07 -0.02 -0.04 2.12 1.98 2kanA13 VAL 13 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 2kanA13 VAL 13 HG23 0.01 0.03 0.01 -0.04 0.95 0.97 2kanA13 ARG 14 H -0.02 0.10 0.17 -0.55 8.46 8.16 2kanA13 ARG 14 HA -0.02 0.21 1.02 -0.75 4.34 4.80 2kanA13 ARG 14 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.92 2kanA13 ARG 14 HB3 -0.02 0.09 -0.00 -0.04 1.80 1.82 2kanA13 ARG 14 HG2 -0.01 0.08 -0.34 -0.04 1.67 1.35 2kanA13 ARG 14 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.59 2kanA13 ARG 14 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2kanA13 ARG 14 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2kanA13 LYS 15 H -0.04 0.19 0.11 -0.55 8.42 8.13 2kanA13 LYS 15 HA -0.04 0.05 0.75 -0.75 4.32 4.32 2kanA13 LYS 15 HB2 -0.09 0.01 -0.02 -0.04 1.87 1.72 2kanA13 LYS 15 HB3 -0.08 0.04 -0.13 -0.04 1.79 1.59 2kanA13 LYS 15 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 2kanA13 LYS 15 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.32 2kanA13 LYS 15 HD2 -0.01 -0.03 -0.33 -0.04 1.69 1.27 2kanA13 LYS 15 HD3 -0.01 -0.14 -0.49 -0.04 1.68 1.00 2kanA13 LYS 15 HE2 0.01 0.06 -0.13 -0.04 2.99 2.88 2kanA13 LYS 15 HE3 0.01 0.06 -0.11 -0.04 2.99 2.91 2kanA13 ILE 16 H -0.08 0.98 0.40 -0.55 8.25 9.00 2kanA13 ILE 16 HA -0.13 0.16 0.92 -0.75 4.18 4.39 2kanA13 ILE 16 HB 0.00 -0.08 -0.17 -0.04 1.89 1.60 2kanA13 ILE 16 HG12 -0.03 0.12 -0.17 -0.04 1.49 1.36 2kanA13 ILE 16 HG13 -0.02 -0.05 -0.27 -0.04 1.21 0.83 2kanA13 ILE 16 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.66 2kanA13 ILE 16 HD13 -0.03 0.04 -0.35 -0.04 0.88 0.50 2kanA13 HIS 17 H 0.02 0.09 0.19 -0.55 8.41 8.17 2kanA13 HIS 17 HA 0.04 0.32 0.96 -0.75 4.63 5.20 2kanA13 HIS 17 HB2 0.12 -0.06 0.19 -0.04 3.26 3.48 2kanA13 HIS 17 HB3 0.07 0.06 -0.03 -0.04 3.20 3.25 2kanA13 HIS 17 HD2 0.05 0.02 -0.22 -0.04 6.97 6.78 2kanA13 HIS 17 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 2kanA13 VAL 18 H 0.08 0.68 0.34 -0.55 8.24 8.79 2kanA13 VAL 18 HA 0.00 0.20 0.96 -0.75 4.13 4.53 2kanA13 VAL 18 HB -0.02 0.06 -0.03 -0.04 2.12 2.09 2kanA13 VAL 18 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2kanA13 VAL 18 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2kanA13 THR 19 H -0.09 0.71 0.23 -0.55 8.28 8.58 2kanA13 THR 19 HA -0.12 0.12 0.78 -0.75 4.39 4.41 2kanA13 THR 19 HB -0.17 -0.09 0.15 -0.04 4.32 4.17 2kanA13 THR 19 HG23 -0.15 0.00 -0.21 -0.04 1.22 0.83 2kanA13 VAL 20 H -0.27 0.70 0.41 -0.55 8.24 8.54 2kanA13 VAL 20 HA -0.17 0.13 0.79 -0.75 4.13 4.12 2kanA13 VAL 20 HB -1.29 0.03 0.23 -0.04 2.12 1.05 2kanA13 VAL 20 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2kanA13 VAL 20 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.71 2kanA13 LYS 21 H -0.13 0.86 0.39 -0.55 8.42 8.98 2kanA13 LYS 21 HA -0.10 0.09 0.82 -0.75 4.32 4.38 2kanA13 LYS 21 HB2 -0.14 -0.08 0.35 -0.04 1.87 1.96 2kanA13 LYS 21 HB3 -0.12 0.02 0.04 -0.04 1.79 1.68 2kanA13 LYS 21 HG2 -0.09 -0.00 -0.09 -0.04 1.46 1.23 2kanA13 LYS 21 HG3 -0.10 0.08 -0.13 -0.04 1.46 1.26 2kanA13 LYS 21 HD2 -0.08 -0.05 -0.18 -0.04 1.69 1.34 2kanA13 LYS 21 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.50 2kanA13 LYS 21 HE2 -0.08 -0.05 -0.10 -0.04 2.99 2.73 2kanA13 LYS 21 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2kanA13 PHE 22 H 0.06 0.43 0.19 -0.55 8.34 8.47 2kanA13 PHE 22 HA -0.06 0.22 0.95 -0.75 4.62 4.98 2kanA13 PHE 22 HB2 0.03 0.20 0.18 -0.04 3.15 3.52 2kanA13 PHE 22 HB3 0.07 -0.36 0.12 -0.04 3.06 2.85 2kanA13 PHE 22 HD2 0.01 -0.08 -0.04 -0.04 7.28 7.13 2kanA13 PHE 22 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.34 2kanA13 PHE 22 HZ 0.09 0.04 -0.10 -0.04 7.32 7.31 2kanA13 PRO 23 HA -0.01 0.09 0.45 -0.51 4.44 4.46 2kanA13 PRO 23 HB2 0.03 0.03 -0.02 -0.04 2.28 2.29 2kanA13 PRO 23 HB3 -0.06 0.03 0.13 -0.04 2.02 2.08 2kanA13 PRO 23 HG2 0.13 -0.02 0.06 -0.04 2.03 2.16 2kanA13 PRO 23 HG3 -0.08 0.03 0.11 -0.04 2.03 2.04 2kanA13 PRO 23 HD2 -0.38 0.03 0.29 -0.04 3.68 3.57 2kanA13 PRO 23 HD3 -0.28 0.36 0.24 -0.04 3.65 3.94 2kanA13 SER 24 H 0.37 -0.02 -0.38 -0.55 8.46 7.89 2kanA13 SER 24 HA 0.08 0.12 0.59 -0.75 4.49 4.52 2kanA13 SER 24 HB2 0.11 -0.01 0.05 -0.04 3.95 4.06 2kanA13 SER 24 HB3 0.06 -0.09 0.13 -0.04 3.93 3.98 2kanA13 LYS 25 H 0.20 0.08 0.07 -0.55 8.42 8.20 2kanA13 LYS 25 HA 0.08 0.18 0.46 -0.75 4.32 4.28 2kanA13 LYS 25 HB2 0.10 -0.02 0.10 -0.04 1.87 2.01 2kanA13 LYS 25 HB3 0.05 0.12 -0.05 -0.04 1.79 1.87 2kanA13 LYS 25 HG2 0.05 -0.13 -0.16 -0.04 1.46 1.18 2kanA13 LYS 25 HG3 0.26 -0.00 -0.27 -0.04 1.46 1.41 2kanA13 LYS 25 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 2kanA13 LYS 25 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 2kanA13 LYS 25 HE2 -0.25 -0.01 -0.11 -0.04 2.99 2.57 2kanA13 LYS 25 HE3 -0.14 0.04 -0.06 -0.04 2.99 2.78 2kanA13 GLN 26 H 0.09 0.18 0.17 -0.55 8.47 8.36 2kanA13 GLN 26 HA -0.03 0.30 1.17 -0.75 4.36 5.06 2kanA13 GLN 26 HB2 -0.00 0.01 0.03 -0.04 2.15 2.14 2kanA13 GLN 26 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2kanA13 GLN 26 HG2 -0.07 -0.01 -0.18 -0.04 2.40 2.10 2kanA13 GLN 26 HG3 -0.08 0.04 -0.04 -0.04 2.39 2.27 2kanA13 GLN 26 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2kanA13 GLN 26 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 2kanA13 PHE 27 H -0.37 0.55 0.36 -0.55 8.34 8.32 2kanA13 PHE 27 HA -0.00 0.13 0.76 -0.75 4.62 4.75 2kanA13 PHE 27 HB2 -0.01 0.04 0.06 -0.04 3.15 3.21 2kanA13 PHE 27 HB3 -0.01 0.06 -0.17 -0.04 3.06 2.90 2kanA13 PHE 27 HD2 -0.00 0.02 -0.38 -0.04 7.28 6.87 2kanA13 PHE 27 HE2 -0.09 -0.03 -0.07 -0.04 7.38 7.14 2kanA13 PHE 27 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.19 2kanA13 THR 28 H 0.16 0.18 0.19 -0.55 8.28 8.25 2kanA13 THR 28 HA -0.01 0.29 1.11 -0.75 4.39 5.03 2kanA13 THR 28 HB 0.05 -0.02 0.00 -0.04 4.32 4.31 2kanA13 THR 28 HG23 0.05 -0.00 -0.24 -0.04 1.22 0.99 2kanA13 VAL 29 H 0.08 0.61 0.36 -0.55 8.24 8.73 2kanA13 VAL 29 HA 0.16 0.19 0.97 -0.75 4.13 4.70 2kanA13 VAL 29 HB 0.10 -0.04 0.02 -0.04 2.12 2.15 2kanA13 VAL 29 HG13 0.11 0.02 -0.12 -0.04 0.97 0.93 2kanA13 VAL 29 HG23 0.30 0.02 -0.22 -0.04 0.95 1.01 2kanA13 GLU 30 H 0.11 0.19 0.14 -0.55 8.60 8.49 2kanA13 GLU 30 HA 0.02 0.28 0.97 -0.75 4.29 4.81 2kanA13 GLU 30 HB2 0.06 0.00 0.15 -0.04 2.09 2.26 2kanA13 GLU 30 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.87 2kanA13 GLU 30 HG2 0.23 0.01 -0.12 -0.04 2.34 2.42 2kanA13 GLU 30 HG3 0.20 0.00 -0.03 -0.04 2.34 2.47 2kanA13 VAL 31 H -0.02 0.70 0.37 -0.55 8.24 8.74 2kanA13 VAL 31 HA 0.01 0.16 0.85 -0.75 4.13 4.39 2kanA13 VAL 31 HB 0.01 -0.06 0.09 -0.04 2.12 2.11 2kanA13 VAL 31 HG13 0.03 0.02 -0.29 -0.04 0.97 0.69 2kanA13 VAL 31 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.82 2kanA13 ASP 32 H 0.01 0.13 0.14 -0.55 8.40 8.13 2kanA13 ASP 32 HA -0.01 0.20 0.72 -0.75 4.63 4.78 2kanA13 ASP 32 HB2 0.02 0.10 0.06 -0.04 2.71 2.85 2kanA13 ASP 32 HB3 0.03 -0.07 -0.03 -0.04 2.70 2.59 2kanA13 ARG 33 H -0.01 0.35 0.24 -0.55 8.46 8.48 2kanA13 ARG 33 HA -0.02 0.20 0.55 -0.75 4.34 4.31 2kanA13 ARG 33 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 2kanA13 ARG 33 HB3 -0.02 0.06 0.12 -0.04 1.80 1.92 2kanA13 ARG 33 HG2 -0.02 -0.02 0.19 -0.04 1.67 1.78 2kanA13 ARG 33 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 2kanA13 ARG 33 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 2kanA13 ARG 33 HD3 -0.02 0.04 0.06 -0.04 3.22 3.26 2kanA13 THR 34 H 0.00 0.04 -0.19 -0.55 8.28 7.59 2kanA13 THR 34 HA 0.01 0.13 0.78 -0.75 4.39 4.56 2kanA13 THR 34 HB 0.08 0.05 0.12 -0.04 4.32 4.54 2kanA13 THR 34 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 2kanA13 GLU 35 H 0.01 0.26 -0.70 -0.55 8.60 7.62 2kanA13 GLU 35 HA 0.02 0.02 0.46 -0.75 4.29 4.04 2kanA13 GLU 35 HB2 0.01 -0.12 0.16 -0.04 2.09 2.10 2kanA13 GLU 35 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 2kanA13 GLU 35 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 2kanA13 GLU 35 HG3 0.01 0.08 -0.13 -0.04 2.34 2.26 2kanA13 THR 36 H -0.03 0.10 0.19 -0.55 8.28 7.99 2kanA13 THR 36 HA -0.03 0.21 0.58 -0.75 4.39 4.40 2kanA13 THR 36 HB 0.01 -0.28 0.07 -0.04 4.32 4.08 2kanA13 THR 36 HG23 -0.00 0.09 -0.01 -0.04 1.22 1.25 2kanA13 VAL 37 H 0.02 1.02 0.36 -0.55 8.24 9.09 2kanA13 VAL 37 HA -0.01 0.04 0.37 -0.75 4.13 3.77 2kanA13 VAL 37 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 2kanA13 VAL 37 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 2kanA13 VAL 37 HG23 0.11 0.05 -0.21 -0.04 0.95 0.86 2kanA13 SER 38 H 0.03 0.58 0.08 -0.55 8.46 8.61 2kanA13 SER 38 HA 0.02 0.11 0.47 -0.75 4.49 4.33 2kanA13 SER 38 HB2 0.05 0.15 0.11 -0.04 3.95 4.22 2kanA13 SER 38 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 2kanA13 SER 39 H 0.02 0.12 -0.55 -0.55 8.46 7.51 2kanA13 SER 39 HA 0.02 0.12 0.50 -0.75 4.49 4.38 2kanA13 SER 39 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 2kanA13 SER 39 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2kanA13 LEU 40 H 0.01 0.54 -0.20 -0.55 8.37 8.17 2kanA13 LEU 40 HA 0.03 0.03 0.48 -0.75 4.35 4.14 2kanA13 LEU 40 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 2kanA13 LEU 40 HB3 0.00 0.17 0.13 -0.04 1.64 1.90 2kanA13 LEU 40 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 2kanA13 LEU 40 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2kanA13 LEU 40 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2kanA13 LYS 41 H 0.03 0.53 -0.11 -0.55 8.42 8.32 2kanA13 LYS 41 HA 0.10 0.04 0.38 -0.75 4.32 4.09 2kanA13 LYS 41 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2kanA13 LYS 41 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 2kanA13 LYS 41 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 2kanA13 LYS 41 HG3 0.02 0.09 0.08 -0.04 1.46 1.61 2kanA13 LYS 41 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.52 2kanA13 LYS 41 HD3 0.02 0.13 0.05 -0.04 1.68 1.85 2kanA13 LYS 41 HE2 -0.01 -0.01 0.10 -0.04 2.99 3.04 2kanA13 LYS 41 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2kanA13 ASP 42 H 0.05 0.36 -0.39 -0.55 8.40 7.88 2kanA13 ASP 42 HA 0.08 0.03 0.42 -0.75 4.63 4.40 2kanA13 ASP 42 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 2kanA13 ASP 42 HB3 0.04 0.08 0.18 -0.04 2.70 2.96 2kanA13 LYS 43 H 0.06 0.54 -0.18 -0.55 8.42 8.29 2kanA13 LYS 43 HA 0.06 0.03 0.42 -0.75 4.32 4.07 2kanA13 LYS 43 HB2 0.07 0.14 0.20 -0.04 1.87 2.24 2kanA13 LYS 43 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 2kanA13 LYS 43 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2kanA13 LYS 43 HG3 0.04 0.08 0.11 -0.04 1.46 1.65 2kanA13 LYS 43 HD2 0.04 -0.07 0.00 -0.04 1.69 1.62 2kanA13 LYS 43 HD3 0.05 0.03 -0.01 -0.04 1.68 1.70 2kanA13 LYS 43 HE2 0.03 -0.04 0.18 -0.04 2.99 3.11 2kanA13 LYS 43 HE3 0.03 0.02 0.08 -0.04 2.99 3.09 2kanA13 ILE 44 H 0.12 0.53 -0.20 -0.55 8.25 8.15 2kanA13 ILE 44 HA 0.24 -0.01 0.41 -0.75 4.18 4.07 2kanA13 ILE 44 HB 0.21 0.12 0.09 -0.04 1.89 2.27 2kanA13 ILE 44 HG12 0.23 -0.06 -0.04 -0.04 1.49 1.58 2kanA13 ILE 44 HG13 0.14 0.29 0.04 -0.04 1.21 1.64 2kanA13 ILE 44 HG23 0.46 -0.02 -0.11 -0.04 0.93 1.23 2kanA13 ILE 44 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.80 2kanA13 HIS 45 H 0.18 0.53 -0.28 -0.55 8.41 8.29 2kanA13 HIS 45 HA 0.01 0.05 0.30 -0.75 4.63 4.25 2kanA13 HIS 45 HB2 0.05 -0.03 0.09 -0.04 3.26 3.34 2kanA13 HIS 45 HB3 0.03 0.12 0.12 -0.04 3.20 3.41 2kanA13 HIS 45 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 2kanA13 HIS 45 HE1 0.01 -0.03 -0.21 -0.04 7.75 7.48 2kanA13 ILE 46 H 0.05 0.27 -0.42 -0.55 8.25 7.60 2kanA13 ILE 46 HA -0.10 0.04 0.54 -0.75 4.18 3.91 2kanA13 ILE 46 HB 0.00 0.13 0.17 -0.04 1.89 2.15 2kanA13 ILE 46 HG12 0.03 -0.06 0.00 -0.04 1.49 1.43 2kanA13 ILE 46 HG13 0.07 0.34 0.08 -0.04 1.21 1.66 2kanA13 ILE 46 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.78 2kanA13 ILE 46 HD13 0.03 -0.06 -0.04 -0.04 0.88 0.77 2kanA13 VAL 47 H -0.07 0.28 -0.13 -0.55 8.24 7.76 2kanA13 VAL 47 HA -0.21 0.04 0.59 -0.75 4.13 3.80 2kanA13 VAL 47 HB -0.31 -0.01 0.16 -0.04 2.12 1.92 2kanA13 VAL 47 HG13 -0.84 -0.03 -0.12 -0.04 0.97 -0.06 2kanA13 VAL 47 HG23 -0.05 0.03 0.01 -0.04 0.95 0.90 2kanA13 GLU 48 H -0.22 0.67 0.12 -0.55 8.60 8.63 2kanA13 GLU 48 HA -0.34 0.08 0.55 -0.75 4.29 3.82 2kanA13 GLU 48 HB2 -0.26 0.16 0.13 -0.04 2.09 2.07 2kanA13 GLU 48 HB3 -0.37 -0.21 0.06 -0.04 1.99 1.42 2kanA13 GLU 48 HG2 -0.37 0.03 -0.02 -0.04 2.34 1.94 2kanA13 GLU 48 HG3 -1.35 -0.03 0.02 -0.04 2.34 0.94 2kanA13 ASN 49 H -0.22 0.05 0.09 -0.55 8.53 7.91 2kanA13 ASN 49 HA -0.20 0.36 0.84 -0.75 4.76 5.00 2kanA13 ASN 49 HB2 -0.09 -0.06 0.06 -0.04 2.88 2.75 2kanA13 ASN 49 HB3 -0.07 -0.02 0.17 -0.04 2.79 2.83 2kanA13 ASN 49 HD21 -0.12 -0.08 -0.04 -0.04 7.03 6.75 2kanA13 ASN 49 HD22 -0.11 0.04 -0.07 -0.04 7.74 7.56 2kanA13 THR 50 H -0.11 0.09 -0.22 -0.55 8.28 7.49 2kanA13 THR 50 HA 0.09 0.20 0.77 -0.75 4.39 4.70 2kanA13 THR 50 HB 0.21 -0.01 0.02 -0.04 4.32 4.50 2kanA13 THR 50 HG23 0.29 0.04 -0.11 -0.04 1.22 1.39 2kanA13 PRO 51 HA 0.09 0.08 0.45 -0.51 4.44 4.55 2kanA13 PRO 51 HB2 0.06 -0.09 -0.00 -0.04 2.28 2.21 2kanA13 PRO 51 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2kanA13 PRO 51 HG2 0.07 0.04 0.08 -0.04 2.03 2.18 2kanA13 PRO 51 HG3 0.11 0.10 0.08 -0.04 2.03 2.28 2kanA13 PRO 51 HD2 0.11 0.04 0.22 -0.04 3.68 4.01 2kanA13 PRO 51 HD3 0.11 0.42 0.27 -0.04 3.65 4.41 2kanA13 ILE 52 H -0.21 0.17 0.17 -0.55 8.25 7.83 2kanA13 ILE 52 HA 0.07 0.16 0.35 -0.75 4.18 4.00 2kanA13 ILE 52 HB -0.09 -0.05 0.12 -0.04 1.89 1.83 2kanA13 ILE 52 HG12 0.02 0.12 -0.15 -0.04 1.49 1.44 2kanA13 ILE 52 HG13 -0.31 0.00 0.07 -0.04 1.21 0.93 2kanA13 ILE 52 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 2kanA13 ILE 52 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.73 2kanA13 LYS 53 H -0.02 0.04 -0.16 -0.55 8.42 7.73 2kanA13 LYS 53 HA 0.02 0.12 0.31 -0.75 4.32 4.01 2kanA13 LYS 53 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 2kanA13 LYS 53 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 2kanA13 LYS 53 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.34 2kanA13 LYS 53 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2kanA13 LYS 53 HD2 0.01 0.07 -0.01 -0.04 1.69 1.71 2kanA13 LYS 53 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2kanA13 LYS 53 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2kanA13 LYS 53 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2kanA13 ARG 54 H 0.06 0.18 -0.75 -0.55 8.46 7.40 2kanA13 ARG 54 HA 0.05 0.26 0.83 -0.75 4.34 4.73 2kanA13 ARG 54 HB2 0.09 0.10 0.03 -0.04 1.90 2.09 2kanA13 ARG 54 HB3 0.08 -0.06 -0.06 -0.04 1.80 1.72 2kanA13 ARG 54 HG2 0.05 0.09 0.01 -0.04 1.67 1.77 2kanA13 ARG 54 HG3 0.05 -0.11 -0.14 -0.04 1.67 1.43 2kanA13 ARG 54 HD2 0.07 -0.02 0.02 -0.04 3.22 3.25 2kanA13 ARG 54 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 2kanA13 MET 55 H 0.10 0.29 -0.06 -0.55 8.47 8.26 2kanA13 MET 55 HA 0.05 0.06 0.70 -0.75 4.52 4.57 2kanA13 MET 55 HB2 0.03 -0.02 -0.14 -0.04 2.15 1.97 2kanA13 MET 55 HB3 0.26 -0.06 -0.08 -0.04 2.03 2.11 2kanA13 MET 55 HG2 0.17 0.21 0.04 -0.04 2.63 3.02 2kanA13 MET 55 HG3 0.14 -0.03 0.01 -0.04 2.56 2.64 2kanA13 MET 55 HE3 0.20 -0.07 -0.13 -0.04 2.10 2.07 2kanA13 GLN 56 H 0.07 0.71 0.31 -0.55 8.47 9.01 2kanA13 GLN 56 HA 0.02 0.17 0.93 -0.75 4.36 4.73 2kanA13 GLN 56 HB2 0.08 0.03 -0.03 -0.04 2.15 2.19 2kanA13 GLN 56 HB3 0.25 0.00 0.07 -0.04 2.02 2.30 2kanA13 GLN 56 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.22 2kanA13 GLN 56 HG3 -0.16 -0.01 -0.21 -0.04 2.39 1.98 2kanA13 GLN 56 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2kanA13 GLN 56 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2kanA13 LEU 57 H -0.05 0.21 0.12 -0.55 8.37 8.11 2kanA13 LEU 57 HA 0.05 0.17 0.63 -0.75 4.35 4.45 2kanA13 LEU 57 HB2 -0.09 -0.04 0.11 -0.04 1.64 1.58 2kanA13 LEU 57 HB3 -0.03 0.00 -0.09 -0.04 1.64 1.48 2kanA13 LEU 57 HG -0.00 0.07 -0.06 -0.04 1.64 1.61 2kanA13 LEU 57 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 2kanA13 LEU 57 HD23 0.03 0.01 -0.29 -0.04 0.89 0.60 2kanA13 TYR 58 H 0.23 0.75 0.30 -0.55 8.29 9.01 2kanA13 TYR 58 HA -0.01 0.22 0.89 -0.75 4.56 4.91 2kanA13 TYR 58 HB2 0.20 0.17 0.15 -0.04 3.06 3.55 2kanA13 TYR 58 HB3 0.06 -0.16 -0.19 -0.04 2.98 2.64 2kanA13 TYR 58 HD2 0.06 0.08 -0.35 -0.04 7.15 6.89 2kanA13 TYR 58 HE2 -0.12 0.04 -0.10 -0.04 6.85 6.63 2kanA13 TYR 59 H 0.05 0.99 0.21 -0.55 8.29 8.99 2kanA13 TYR 59 HA -0.00 0.20 1.05 -0.75 4.56 5.05 2kanA13 TYR 59 HB2 -0.08 -0.04 -0.03 -0.04 3.06 2.86 2kanA13 TYR 59 HB3 -0.11 0.07 0.15 -0.04 2.98 3.05 2kanA13 TYR 59 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 2kanA13 TYR 59 HE2 0.03 0.05 -0.08 -0.04 6.85 6.81 2kanA13 SER 60 H -0.11 0.34 0.18 -0.55 8.46 8.32 2kanA13 SER 60 HA -0.16 0.06 0.34 -0.75 4.49 3.97 2kanA13 SER 60 HB2 -0.56 0.21 -0.07 -0.04 3.95 3.49 2kanA13 SER 60 HB3 -0.26 0.01 0.21 -0.04 3.93 3.85 2kanA13 GLY 61 H 0.06 0.03 -0.62 -0.55 8.43 7.35 2kanA13 GLY 61 HA2 0.10 -0.01 0.21 -0.51 4.01 3.81 2kanA13 GLY 61 HA3 0.02 0.23 0.79 -0.51 4.01 4.55 2kanA13 ILE 62 H 0.01 0.52 -0.40 -0.55 8.25 7.83 2kanA13 ILE 62 HA 0.01 0.08 0.65 -0.75 4.18 4.17 2kanA13 ILE 62 HB 0.09 0.07 0.17 -0.04 1.89 2.17 2kanA13 ILE 62 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.43 2kanA13 ILE 62 HG13 -0.00 0.04 -0.06 -0.04 1.21 1.15 2kanA13 ILE 62 HG23 0.09 0.01 -0.09 -0.04 0.93 0.90 2kanA13 ILE 62 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 2kanA13 GLU 63 H -0.16 0.17 0.19 -0.55 8.60 8.25 2kanA13 GLU 63 HA -0.76 0.19 0.69 -0.75 4.29 3.65 2kanA13 GLU 63 HB2 -0.72 0.04 -0.07 -0.04 2.09 1.30 2kanA13 GLU 63 HB3 -1.19 0.05 0.02 -0.04 1.99 0.82 2kanA13 GLU 63 HG2 -0.19 -0.11 0.04 -0.04 2.34 2.04 2kanA13 GLU 63 HG3 -0.19 0.03 -0.01 -0.04 2.34 2.12 2kanA13 LEU 64 H -0.38 0.92 0.32 -0.55 8.37 8.68 2kanA13 LEU 64 HA -0.58 0.09 0.69 -0.75 4.35 3.79 2kanA13 LEU 64 HB2 -0.23 -0.02 0.22 -0.04 1.64 1.57 2kanA13 LEU 64 HB3 -0.40 -0.05 0.03 -0.04 1.64 1.19 2kanA13 LEU 64 HG -0.27 0.11 -0.09 -0.04 1.64 1.34 2kanA13 LEU 64 HD13 -0.18 -0.02 -0.11 -0.04 0.93 0.58 2kanA13 LEU 64 HD23 -0.94 0.01 -0.16 -0.04 0.89 -0.25 2kanA13 ALA 65 H -0.11 0.41 -0.01 -0.55 8.40 8.16 2kanA13 ALA 65 HA -0.08 0.18 0.51 -0.75 4.34 4.20 2kanA13 ALA 65 HB3 -0.05 0.02 0.00 -0.04 1.41 1.33 2kanA13 ASP 66 H 0.00 0.10 -0.16 -0.55 8.40 7.80 2kanA13 ASP 66 HA -0.11 0.22 0.90 -0.75 4.63 4.88 2kanA13 ASP 66 HB2 -0.16 0.02 0.15 -0.04 2.71 2.68 2kanA13 ASP 66 HB3 -1.03 -0.02 0.05 -0.04 2.70 1.66 2kanA13 ASP 67 H -0.00 0.40 -0.02 -0.55 8.40 8.23 2kanA13 ASP 67 HA -0.01 0.01 0.21 -0.75 4.63 4.08 2kanA13 ASP 67 HB2 0.09 0.06 0.10 -0.04 2.71 2.91 2kanA13 ASP 67 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 2kanA13 TYR 68 H -0.16 0.07 -0.47 -0.55 8.29 7.19 2kanA13 TYR 68 HA 0.16 0.10 0.44 -0.75 4.56 4.51 2kanA13 TYR 68 HB2 -0.00 0.06 0.12 -0.04 3.06 3.20 2kanA13 TYR 68 HB3 -0.02 -0.00 0.04 -0.04 2.98 2.96 2kanA13 TYR 68 HD2 -0.00 -0.00 -0.07 -0.04 7.15 7.03 2kanA13 TYR 68 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 2kanA13 ARG 69 H -0.20 0.35 -0.43 -0.55 8.46 7.63 2kanA13 ARG 69 HA -0.07 0.23 0.89 -0.75 4.34 4.64 2kanA13 ARG 69 HB2 -0.07 0.06 0.04 -0.04 1.90 1.89 2kanA13 ARG 69 HB3 -0.20 -0.03 0.15 -0.04 1.80 1.68 2kanA13 ARG 69 HG2 -0.23 0.07 -0.08 -0.04 1.67 1.38 2kanA13 ARG 69 HG3 -0.63 -0.09 -0.05 -0.04 1.67 0.86 2kanA13 ARG 69 HD2 -0.24 -0.02 -0.01 -0.04 3.22 2.92 2kanA13 ARG 69 HD3 -0.38 -0.01 0.00 -0.04 3.22 2.80 2kanA13 ASN 70 H -0.07 0.16 0.16 -0.55 8.53 8.23 2kanA13 ASN 70 HA -0.01 0.16 0.91 -0.75 4.76 5.07 2kanA13 ASN 70 HB2 -0.03 -0.05 0.03 -0.04 2.88 2.80 2kanA13 ASN 70 HB3 -0.01 -0.05 -0.14 -0.04 2.79 2.56 2kanA13 ASN 70 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 2kanA13 ASN 70 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 2kanA13 LEU 71 H 0.01 0.75 0.09 -0.55 8.37 8.67 2kanA13 LEU 71 HA 0.11 0.04 0.33 -0.75 4.35 4.08 2kanA13 LEU 71 HB2 -0.03 0.14 0.08 -0.04 1.64 1.79 2kanA13 LEU 71 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 2kanA13 LEU 71 HG -0.01 0.32 -0.04 -0.04 1.64 1.87 2kanA13 LEU 71 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 2kanA13 LEU 71 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.63 2kanA13 ASN 72 H -0.01 0.19 -0.07 -0.55 8.53 8.10 2kanA13 ASN 72 HA -0.02 0.10 0.45 -0.75 4.76 4.53 2kanA13 ASN 72 HB2 -0.02 0.02 0.04 -0.04 2.88 2.88 2kanA13 ASN 72 HB3 -0.02 0.13 0.08 -0.04 2.79 2.94 2kanA13 ASN 72 HD21 -0.03 0.05 -0.27 -0.04 7.03 6.73 2kanA13 ASN 72 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 2kanA13 GLU 73 H -0.06 0.22 -0.50 -0.55 8.60 7.71 2kanA13 GLU 73 HA -0.12 0.09 0.43 -0.75 4.29 3.94 2kanA13 GLU 73 HB2 -0.32 0.23 0.13 -0.04 2.09 2.09 2kanA13 GLU 73 HB3 -0.38 0.01 0.05 -0.04 1.99 1.64 2kanA13 GLU 73 HG2 -0.10 -0.10 0.05 -0.04 2.34 2.15 2kanA13 GLU 73 HG3 -0.15 -0.05 0.10 -0.04 2.34 2.19 2kanA13 TYR 74 H 0.02 0.32 -0.31 -0.55 8.29 7.76 2kanA13 TYR 74 HA -0.00 0.17 0.71 -0.75 4.56 4.68 2kanA13 TYR 74 HB2 -0.13 0.04 0.06 -0.04 3.06 2.99 2kanA13 TYR 74 HB3 0.02 0.00 0.05 -0.04 2.98 3.02 2kanA13 TYR 74 HD2 -0.04 0.05 -0.05 -0.04 7.15 7.06 2kanA13 TYR 74 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.65 2kanA13 GLY 75 H 0.01 0.16 -0.35 -0.55 8.43 7.70 2kanA13 GLY 75 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 2kanA13 GLY 75 HA3 0.08 0.10 0.54 -0.51 4.01 4.22 2kanA13 ILE 76 H -0.10 0.31 -0.02 -0.55 8.25 7.90 2kanA13 ILE 76 HA -0.44 0.11 0.58 -0.75 4.18 3.66 2kanA13 ILE 76 HB -0.19 -0.08 0.01 -0.04 1.89 1.59 2kanA13 ILE 76 HG12 -1.77 0.05 -0.15 -0.04 1.49 -0.42 2kanA13 ILE 76 HG13 -0.38 0.02 -0.14 -0.04 1.21 0.67 2kanA13 ILE 76 HG23 -0.24 -0.00 -0.16 -0.04 0.93 0.48 2kanA13 ILE 76 HD13 -0.31 -0.02 -0.07 -0.04 0.88 0.43 2kanA13 THR 77 H -0.03 0.16 0.11 -0.55 8.28 7.97 2kanA13 THR 77 HA -0.01 0.17 0.79 -0.75 4.39 4.60 2kanA13 THR 77 HB 0.03 0.08 -0.17 -0.04 4.32 4.21 2kanA13 THR 77 HG23 0.09 0.07 -0.08 -0.04 1.22 1.27 2kanA13 GLU 78 H 0.05 0.14 0.12 -0.55 8.60 8.36 2kanA13 GLU 78 HA 0.08 -0.04 0.45 -0.75 4.29 4.02 2kanA13 GLU 78 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 2kanA13 GLU 78 HB3 0.08 0.05 0.13 -0.04 1.99 2.21 2kanA13 GLU 78 HG2 0.22 0.12 -0.07 -0.04 2.34 2.57 2kanA13 GLU 78 HG3 0.13 -0.36 0.22 -0.04 2.34 2.28 2kanA13 PHE 79 H 0.18 0.43 0.35 -0.55 8.34 8.75 2kanA13 PHE 79 HA 0.07 0.09 0.39 -0.75 4.62 4.41 2kanA13 PHE 79 HB2 0.06 -0.10 -0.27 -0.04 3.15 2.80 2kanA13 PHE 79 HB3 0.05 0.13 0.17 -0.04 3.06 3.37 2kanA13 PHE 79 HD2 0.04 -0.01 0.06 -0.04 7.28 7.33 2kanA13 PHE 79 HE2 0.01 -0.01 0.00 -0.04 7.38 7.35 2kanA13 PHE 79 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2kanA13 SER 80 H 0.09 0.16 -0.21 -0.55 8.46 7.96 2kanA13 SER 80 HA 0.14 0.09 0.60 -0.75 4.49 4.57 2kanA13 SER 80 HB2 0.34 0.01 -0.04 -0.04 3.95 4.22 2kanA13 SER 80 HB3 0.15 -0.02 0.01 -0.04 3.93 4.03 2kanA13 GLU 81 H 0.06 0.16 0.21 -0.55 8.60 8.49 2kanA13 GLU 81 HA -0.08 0.13 0.88 -0.75 4.29 4.47 2kanA13 GLU 81 HB2 -0.03 -0.04 0.20 -0.04 2.09 2.17 2kanA13 GLU 81 HB3 -0.06 0.04 0.00 -0.04 1.99 1.92 2kanA13 GLU 81 HG2 -0.19 -0.00 -0.03 -0.04 2.34 2.08 2kanA13 GLU 81 HG3 -0.12 0.08 0.05 -0.04 2.34 2.30 2kanA13 ILE 82 H -0.04 0.88 0.37 -0.55 8.25 8.92 2kanA13 ILE 82 HA 0.08 0.19 0.99 -0.75 4.18 4.69 2kanA13 ILE 82 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 2kanA13 ILE 82 HG12 0.01 0.05 -0.21 -0.04 1.49 1.29 2kanA13 ILE 82 HG13 -0.01 -0.03 -0.16 -0.04 1.21 0.96 2kanA13 ILE 82 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 2kanA13 ILE 82 HD13 0.09 0.02 -0.28 -0.04 0.88 0.67 2kanA13 VAL 83 H 0.07 0.73 0.38 -0.55 8.24 8.88 2kanA13 VAL 83 HA -0.12 0.14 0.90 -0.75 4.13 4.30 2kanA13 VAL 83 HB 0.14 -0.06 0.16 -0.04 2.12 2.32 2kanA13 VAL 83 HG13 -0.34 0.01 -0.14 -0.04 0.97 0.46 2kanA13 VAL 83 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 2kanA13 VAL 84 H -0.26 0.64 0.31 -0.55 8.24 8.38 2kanA13 VAL 84 HA -0.06 0.22 0.95 -0.75 4.13 4.48 2kanA13 VAL 84 HB -0.86 0.04 0.19 -0.04 2.12 1.46 2kanA13 VAL 84 HG13 -0.70 -0.02 -0.26 -0.04 0.97 -0.05 2kanA13 VAL 84 HG23 -0.20 -0.01 -0.21 -0.04 0.95 0.48 2kanA13 PHE 85 H 0.27 0.52 0.27 -0.55 8.34 8.85 2kanA13 PHE 85 HA -0.12 0.12 0.91 -0.75 4.62 4.77 2kanA13 PHE 85 HB2 0.03 0.00 0.08 -0.04 3.15 3.22 2kanA13 PHE 85 HB3 -0.08 0.04 -0.06 -0.04 3.06 2.92 2kanA13 PHE 85 HD2 -0.27 0.04 -0.08 -0.04 7.28 6.93 2kanA13 PHE 85 HE2 -0.27 -0.02 -0.07 -0.04 7.38 6.97 2kanA13 PHE 85 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.99 2kanA13 LEU 86 H 0.00 0.16 0.15 -0.55 8.37 8.13 2kanA13 LEU 86 HA 0.04 0.17 0.80 -0.75 4.35 4.61 2kanA13 LEU 86 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 2kanA13 LEU 86 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 2kanA13 LEU 86 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 2kanA13 LEU 86 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.98 2kanA13 LEU 86 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 2kanA13 LYS 87 H 0.07 0.97 0.35 -0.55 8.42 9.25 2kanA13 LYS 87 HA 0.06 0.09 0.82 -0.75 4.32 4.53 2kanA13 LYS 87 HB2 0.05 0.12 0.20 -0.04 1.87 2.21 2kanA13 LYS 87 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2kanA13 LYS 87 HG2 0.09 0.06 -0.10 -0.04 1.46 1.47 2kanA13 LYS 87 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 2kanA13 LYS 87 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 2kanA13 LYS 87 HD3 0.07 0.08 -0.25 -0.04 1.68 1.55 2kanA13 LYS 87 HE2 0.18 0.03 -0.22 -0.04 2.99 2.94 2kanA13 LYS 87 HE3 0.11 -0.03 -0.10 -0.04 2.99 2.93 2kanA13 SER 88 H 0.04 0.26 0.02 -0.55 8.46 8.23 2kanA13 SER 88 HA 0.04 0.12 0.68 -0.75 4.49 4.57 2kanA13 SER 88 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 2kanA13 SER 88 HB3 0.03 -0.01 0.19 -0.04 3.93 4.10 2kanA13 ILE 89 H 0.03 0.35 0.14 -0.55 8.25 8.22 2kanA13 ILE 89 HA 0.02 0.12 0.82 -0.75 4.18 4.39 2kanA13 ILE 89 HB 0.02 -0.02 -0.04 -0.04 1.89 1.80 2kanA13 ILE 89 HG12 0.03 0.18 0.16 -0.04 1.49 1.81 2kanA13 ILE 89 HG13 0.02 -0.05 0.16 -0.04 1.21 1.30 2kanA13 ILE 89 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 2kanA13 ILE 89 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 2kanA13 ASN 90 H 0.01 0.26 0.12 -0.55 8.53 8.38 2kanA13 ASN 90 HA 0.01 0.15 0.89 -0.75 4.76 5.06 2kanA13 ASN 90 HB2 0.02 0.02 -0.22 -0.04 2.88 2.66 2kanA13 ASN 90 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 2kanA13 ASN 90 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 2kanA13 ASN 90 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2kanA13 ARG 91 H 0.01 0.23 0.13 -0.55 8.46 8.28 2kanA13 ARG 91 HA 0.01 0.17 0.98 -0.75 4.34 4.75 2kanA13 ARG 91 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2kanA13 ARG 91 HB3 0.01 -0.01 -0.08 -0.04 1.80 1.68 2kanA13 ARG 91 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 2kanA13 ARG 91 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 2kanA13 ARG 91 HD2 0.01 -0.08 0.12 -0.04 3.22 3.23 2kanA13 ARG 91 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2kanA13 ALA 92 H 0.01 0.15 0.14 -0.55 8.40 8.15 2kanA13 ALA 92 HA 0.01 0.20 0.83 -0.75 4.34 4.63 2kanA13 ALA 92 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2kanA13 LYS 93 H 0.00 0.12 0.17 -0.55 8.42 8.16 2kanA13 LYS 93 HA 0.00 0.22 0.80 -0.75 4.32 4.59 2kanA13 LYS 93 HB2 0.00 0.02 0.04 -0.04 1.87 1.90 2kanA13 LYS 93 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2kanA13 LYS 93 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2kanA13 LYS 93 HG3 0.00 0.02 0.07 -0.04 1.46 1.52 2kanA13 LYS 93 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2kanA13 LYS 93 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2kanA13 LYS 93 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 2kanA13 LYS 93 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2kanA13 ASP 94 H 0.00 0.02 -0.00 -0.55 8.40 7.87 2kanA13 ASP 94 HA 0.00 0.28 0.63 -0.75 4.63 4.80 2kanA13 ASP 94 HB2 0.00 0.06 -0.13 -0.04 2.71 2.59 2kanA13 ASP 94 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68