============================================================================= 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 -20.427 -12.564 4.877 -99.200 -91.000 HIS 4 0.900 -20.424 -4.685 5.508 -99.200 -91.000 HIS 5 0.900 -24.351 -10.432 11.447 -99.200 -91.000 HIS 6 0.900 -24.349 -5.708 15.843 -99.200 -91.000 HIS 7 0.900 -23.553 0.845 12.261 -99.200 -91.000 HIS 8 0.900 -28.641 -3.742 7.784 -99.200 -91.000 HIS 10 0.900 -28.841 -2.913 -0.920 -99.200 -91.000 HIS 17 0.900 -9.776 4.747 -8.183 -99.200 -91.000 PHE 22 1.000 6.353 -2.062 -6.945 -99.200 -91.000 PHE 27 1.000 1.474 -0.718 -9.620 -99.200 -91.000 HIS 45 0.900 3.306 -11.982 -3.765 -99.200 -91.000 TYR 58 0.840 9.385 3.255 3.840 -99.200 -91.000 TYR 59 0.840 -0.153 8.662 3.504 -99.200 -91.000 TYR 68 0.840 -0.734 -3.927 14.682 -99.200 -91.000 TYR 74 0.840 -0.180 3.002 8.958 -99.200 -91.000 PHE 79 1.000 -7.436 10.898 -6.651 -99.200 -91.000 PHE 85 1.000 11.791 4.514 -0.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kanA16 MET 1 HA 0.00 -0.03 0.21 -0.75 4.52 3.94 2kanA16 MET 1 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.12 2kanA16 MET 1 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.94 2kanA16 MET 1 HG2 -0.01 0.01 0.04 -0.04 2.63 2.63 2kanA16 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 2kanA16 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2kanA16 GLY 2 H -0.10 0.24 0.11 -0.55 8.43 8.14 2kanA16 GLY 2 HA2 0.07 -0.00 0.29 -0.51 4.01 3.85 2kanA16 GLY 2 HA3 0.03 0.14 0.64 -0.51 4.01 4.31 2kanA16 HIS 3 H 0.20 0.20 0.16 -0.55 8.41 8.42 2kanA16 HIS 3 HA -0.08 0.20 0.95 -0.75 4.63 4.95 2kanA16 HIS 3 HB2 0.07 -0.02 0.13 -0.04 3.26 3.40 2kanA16 HIS 3 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 2kanA16 HIS 3 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 2kanA16 HIS 3 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 2kanA16 HIS 4 H -0.33 0.21 0.03 -0.55 8.41 7.79 2kanA16 HIS 4 HA 0.08 0.15 0.72 -0.75 4.63 4.82 2kanA16 HIS 4 HB2 0.08 0.21 0.07 -0.04 3.26 3.57 2kanA16 HIS 4 HB3 0.06 -0.01 0.03 -0.04 3.20 3.24 2kanA16 HIS 4 HD2 0.08 -0.10 0.14 -0.04 6.97 7.05 2kanA16 HIS 4 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 2kanA16 HIS 5 H 0.22 0.45 -0.21 -0.55 8.41 8.33 2kanA16 HIS 5 HA 0.10 0.12 0.58 -0.75 4.63 4.68 2kanA16 HIS 5 HB2 0.02 0.00 0.04 -0.04 3.26 3.28 2kanA16 HIS 5 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.16 2kanA16 HIS 5 HD2 0.09 0.15 0.11 -0.04 6.97 7.27 2kanA16 HIS 5 HE1 0.09 -0.00 -0.03 -0.04 7.75 7.77 2kanA16 HIS 6 H -0.29 0.08 -0.05 -0.55 8.41 7.60 2kanA16 HIS 6 HA -0.02 0.08 0.75 -0.75 4.63 4.69 2kanA16 HIS 6 HB2 -0.40 -0.01 0.08 -0.04 3.26 2.88 2kanA16 HIS 6 HB3 -0.14 0.03 0.11 -0.04 3.20 3.15 2kanA16 HIS 6 HD2 0.00 0.03 -0.25 -0.04 6.97 6.71 2kanA16 HIS 6 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2kanA16 HIS 7 H -0.10 0.11 0.11 -0.55 8.41 7.98 2kanA16 HIS 7 HA -0.12 -0.02 0.35 -0.75 4.63 4.09 2kanA16 HIS 7 HB2 0.09 -0.08 -0.13 -0.04 3.26 3.11 2kanA16 HIS 7 HB3 0.04 0.14 0.37 -0.04 3.20 3.70 2kanA16 HIS 7 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.88 2kanA16 HIS 7 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2kanA16 HIS 8 H -0.27 -0.00 0.01 -0.55 8.41 7.60 2kanA16 HIS 8 HA 0.14 0.31 0.37 -0.75 4.63 4.70 2kanA16 HIS 8 HB2 0.10 -0.05 0.11 -0.04 3.26 3.39 2kanA16 HIS 8 HB3 0.09 0.11 0.04 -0.04 3.20 3.40 2kanA16 HIS 8 HD2 0.00 0.11 0.11 -0.04 6.97 7.15 2kanA16 HIS 8 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 2kanA16 SER 9 H 0.28 0.33 0.21 -0.55 8.46 8.73 2kanA16 SER 9 HA 0.06 0.07 0.55 -0.75 4.49 4.41 2kanA16 SER 9 HB2 -0.08 0.16 -0.14 -0.04 3.95 3.84 2kanA16 SER 9 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2kanA16 HIS 10 H 0.16 0.14 0.16 -0.55 8.41 8.33 2kanA16 HIS 10 HA 0.08 0.22 0.84 -0.75 4.63 5.02 2kanA16 HIS 10 HB2 0.06 -0.01 0.05 -0.04 3.26 3.32 2kanA16 HIS 10 HB3 0.04 0.01 0.02 -0.04 3.20 3.22 2kanA16 HIS 10 HD2 0.03 -0.02 0.08 -0.04 6.97 7.01 2kanA16 HIS 10 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2kanA16 ALA 11 H 0.10 -0.05 -0.03 -0.55 8.40 7.87 2kanA16 ALA 11 HA 0.09 0.11 0.67 -0.75 4.34 4.46 2kanA16 ALA 11 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2kanA16 ALA 12 H 0.04 0.10 0.16 -0.55 8.40 8.16 2kanA16 ALA 12 HA 0.03 0.09 0.59 -0.75 4.34 4.30 2kanA16 ALA 12 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2kanA16 VAL 13 H 0.01 0.08 0.13 -0.55 8.24 7.91 2kanA16 VAL 13 HA -0.02 0.15 0.50 -0.75 4.13 4.01 2kanA16 VAL 13 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 2kanA16 VAL 13 HG13 -0.04 0.03 0.01 -0.04 0.97 0.93 2kanA16 VAL 13 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 2kanA16 ARG 14 H -0.02 0.13 0.11 -0.55 8.46 8.12 2kanA16 ARG 14 HA -0.04 0.19 0.76 -0.75 4.34 4.50 2kanA16 ARG 14 HB2 -0.02 -0.04 0.20 -0.04 1.90 1.99 2kanA16 ARG 14 HB3 -0.04 0.03 -0.02 -0.04 1.80 1.74 2kanA16 ARG 14 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.56 2kanA16 ARG 14 HG3 -0.00 0.01 0.01 -0.04 1.67 1.64 2kanA16 ARG 14 HD2 -0.02 0.04 0.00 -0.04 3.22 3.20 2kanA16 ARG 14 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2kanA16 LYS 15 H -0.07 0.30 0.09 -0.55 8.42 8.18 2kanA16 LYS 15 HA -0.09 0.02 0.73 -0.75 4.32 4.23 2kanA16 LYS 15 HB2 -0.11 0.02 0.05 -0.04 1.87 1.79 2kanA16 LYS 15 HB3 -0.11 0.00 -0.30 -0.04 1.79 1.34 2kanA16 LYS 15 HG2 -0.04 0.06 -0.14 -0.04 1.46 1.30 2kanA16 LYS 15 HG3 -0.04 -0.11 -0.21 -0.04 1.46 1.06 2kanA16 LYS 15 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 2kanA16 LYS 15 HD3 -0.04 -0.08 -0.33 -0.04 1.68 1.19 2kanA16 LYS 15 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.91 2kanA16 LYS 15 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2kanA16 ILE 16 H -0.12 0.59 0.33 -0.55 8.25 8.50 2kanA16 ILE 16 HA -0.26 0.10 0.50 -0.75 4.18 3.77 2kanA16 ILE 16 HB -0.13 -0.20 0.06 -0.04 1.89 1.58 2kanA16 ILE 16 HG12 -0.08 0.13 0.07 -0.04 1.49 1.57 2kanA16 ILE 16 HG13 -0.09 -0.10 -0.10 -0.04 1.21 0.87 2kanA16 ILE 16 HG23 -0.07 0.19 0.09 -0.04 0.93 1.10 2kanA16 ILE 16 HD13 -0.06 -0.00 -0.28 -0.04 0.88 0.50 2kanA16 HIS 17 H -0.34 0.12 0.17 -0.55 8.41 7.82 2kanA16 HIS 17 HA -0.12 0.28 0.78 -0.75 4.63 4.83 2kanA16 HIS 17 HB2 -0.53 -0.06 0.21 -0.04 3.26 2.85 2kanA16 HIS 17 HB3 -0.19 0.04 0.01 -0.04 3.20 3.02 2kanA16 HIS 17 HD2 -0.05 -0.00 -0.20 -0.04 6.97 6.67 2kanA16 HIS 17 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 2kanA16 VAL 18 H -0.03 0.61 0.32 -0.55 8.24 8.59 2kanA16 VAL 18 HA -0.02 0.02 0.70 -0.75 4.13 4.07 2kanA16 VAL 18 HB -0.02 0.07 -0.01 -0.04 2.12 2.12 2kanA16 VAL 18 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 2kanA16 VAL 18 HG23 -0.02 0.06 0.03 -0.04 0.95 0.98 2kanA16 THR 19 H 0.02 0.59 0.13 -0.55 8.28 8.47 2kanA16 THR 19 HA -0.05 0.17 0.84 -0.75 4.39 4.60 2kanA16 THR 19 HB 0.03 -0.08 0.08 -0.04 4.32 4.30 2kanA16 THR 19 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2kanA16 VAL 20 H -0.28 0.73 0.39 -0.55 8.24 8.53 2kanA16 VAL 20 HA -0.15 0.16 0.72 -0.75 4.13 4.11 2kanA16 VAL 20 HB -1.36 0.00 0.13 -0.04 2.12 0.85 2kanA16 VAL 20 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.79 2kanA16 VAL 20 HG23 -0.14 -0.00 -0.10 -0.04 0.95 0.66 2kanA16 LYS 21 H -0.11 0.81 0.33 -0.55 8.42 8.90 2kanA16 LYS 21 HA -0.05 0.12 0.80 -0.75 4.32 4.44 2kanA16 LYS 21 HB2 -0.13 -0.13 0.24 -0.04 1.87 1.81 2kanA16 LYS 21 HB3 -0.11 0.04 -0.00 -0.04 1.79 1.68 2kanA16 LYS 21 HG2 -0.05 0.08 -0.26 -0.04 1.46 1.19 2kanA16 LYS 21 HG3 -0.05 -0.03 -0.14 -0.04 1.46 1.19 2kanA16 LYS 21 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.55 2kanA16 LYS 21 HD3 -0.04 0.03 -0.18 -0.04 1.68 1.45 2kanA16 LYS 21 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 2kanA16 LYS 21 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2kanA16 PHE 22 H 0.16 0.43 0.24 -0.55 8.34 8.63 2kanA16 PHE 22 HA -0.03 0.25 0.95 -0.75 4.62 5.03 2kanA16 PHE 22 HB2 0.18 0.20 0.19 -0.04 3.15 3.67 2kanA16 PHE 22 HB3 0.09 -0.28 0.09 -0.04 3.06 2.91 2kanA16 PHE 22 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.19 2kanA16 PHE 22 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.38 2kanA16 PHE 22 HZ 0.11 0.02 -0.09 -0.04 7.32 7.32 2kanA16 PRO 23 HA -0.01 0.09 0.37 -0.51 4.44 4.37 2kanA16 PRO 23 HB2 0.06 0.01 -0.02 -0.04 2.28 2.29 2kanA16 PRO 23 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2kanA16 PRO 23 HG2 0.01 0.00 0.10 -0.04 2.03 2.11 2kanA16 PRO 23 HG3 -0.10 0.08 0.15 -0.04 2.03 2.11 2kanA16 PRO 23 HD2 0.24 0.02 0.21 -0.04 3.68 4.11 2kanA16 PRO 23 HD3 -0.27 0.35 0.31 -0.04 3.65 4.01 2kanA16 SER 24 H 0.22 -0.01 -0.38 -0.55 8.46 7.75 2kanA16 SER 24 HA 0.06 0.13 0.60 -0.75 4.49 4.53 2kanA16 SER 24 HB2 0.09 -0.06 0.09 -0.04 3.95 4.03 2kanA16 SER 24 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 2kanA16 LYS 25 H 0.18 0.07 0.03 -0.55 8.42 8.14 2kanA16 LYS 25 HA 0.08 0.20 0.73 -0.75 4.32 4.57 2kanA16 LYS 25 HB2 0.08 -0.01 0.10 -0.04 1.87 2.00 2kanA16 LYS 25 HB3 0.05 0.03 -0.26 -0.04 1.79 1.57 2kanA16 LYS 25 HG2 0.25 0.01 -0.47 -0.04 1.46 1.21 2kanA16 LYS 25 HG3 0.05 0.03 -0.13 -0.04 1.46 1.37 2kanA16 LYS 25 HD2 -0.02 0.04 -0.12 -0.04 1.69 1.55 2kanA16 LYS 25 HD3 0.07 -0.16 -0.02 -0.04 1.68 1.52 2kanA16 LYS 25 HE2 -0.14 -0.02 -0.11 -0.04 2.99 2.68 2kanA16 LYS 25 HE3 -0.21 0.05 -0.10 -0.04 2.99 2.68 2kanA16 GLN 26 H 0.09 0.17 0.17 -0.55 8.47 8.36 2kanA16 GLN 26 HA 0.05 0.29 1.10 -0.75 4.36 5.05 2kanA16 GLN 26 HB2 0.03 0.01 0.00 -0.04 2.15 2.15 2kanA16 GLN 26 HB3 0.04 -0.04 0.12 -0.04 2.02 2.10 2kanA16 GLN 26 HG2 -0.00 0.02 -0.25 -0.04 2.40 2.13 2kanA16 GLN 26 HG3 -0.03 0.04 -0.12 -0.04 2.39 2.24 2kanA16 GLN 26 HE21 0.03 -0.01 -0.16 -0.04 6.97 6.79 2kanA16 GLN 26 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 2kanA16 PHE 27 H -0.26 0.55 0.33 -0.55 8.34 8.40 2kanA16 PHE 27 HA 0.01 0.14 0.70 -0.75 4.62 4.71 2kanA16 PHE 27 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 2kanA16 PHE 27 HB3 -0.01 0.05 -0.16 -0.04 3.06 2.90 2kanA16 PHE 27 HD2 -0.01 0.06 -0.31 -0.04 7.28 6.98 2kanA16 PHE 27 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.05 2kanA16 PHE 27 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 2kanA16 THR 28 H 0.19 0.18 0.19 -0.55 8.28 8.29 2kanA16 THR 28 HA -0.01 0.33 1.10 -0.75 4.39 5.05 2kanA16 THR 28 HB 0.05 -0.02 0.00 -0.04 4.32 4.30 2kanA16 THR 28 HG23 0.03 0.02 -0.21 -0.04 1.22 1.01 2kanA16 VAL 29 H 0.04 0.57 0.31 -0.55 8.24 8.61 2kanA16 VAL 29 HA 0.13 0.17 0.85 -0.75 4.13 4.53 2kanA16 VAL 29 HB 0.06 -0.05 -0.00 -0.04 2.12 2.09 2kanA16 VAL 29 HG13 0.08 0.02 -0.14 -0.04 0.97 0.90 2kanA16 VAL 29 HG23 0.26 0.02 -0.25 -0.04 0.95 0.94 2kanA16 GLU 30 H 0.07 0.19 0.09 -0.55 8.60 8.40 2kanA16 GLU 30 HA -0.08 0.26 0.80 -0.75 4.29 4.52 2kanA16 GLU 30 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 2kanA16 GLU 30 HB3 -0.08 0.00 -0.09 -0.04 1.99 1.78 2kanA16 GLU 30 HG2 0.06 0.03 -0.15 -0.04 2.34 2.24 2kanA16 GLU 30 HG3 0.15 -0.03 -0.06 -0.04 2.34 2.36 2kanA16 VAL 31 H -0.08 0.66 0.26 -0.55 8.24 8.53 2kanA16 VAL 31 HA -0.02 0.16 0.89 -0.75 4.13 4.41 2kanA16 VAL 31 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 2kanA16 VAL 31 HG13 0.01 0.01 -0.27 -0.04 0.97 0.67 2kanA16 VAL 31 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 2kanA16 ASP 32 H -0.02 0.15 0.14 -0.55 8.40 8.12 2kanA16 ASP 32 HA -0.05 0.15 0.65 -0.75 4.63 4.63 2kanA16 ASP 32 HB2 -0.02 0.10 0.06 -0.04 2.71 2.81 2kanA16 ASP 32 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 2kanA16 ARG 33 H -0.04 0.31 0.27 -0.55 8.46 8.45 2kanA16 ARG 33 HA -0.04 0.14 0.56 -0.75 4.34 4.25 2kanA16 ARG 33 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 2kanA16 ARG 33 HB3 -0.04 0.17 0.19 -0.04 1.80 2.08 2kanA16 ARG 33 HG2 -0.03 0.18 0.28 -0.04 1.67 2.05 2kanA16 ARG 33 HG3 -0.03 -0.09 0.09 -0.04 1.67 1.60 2kanA16 ARG 33 HD2 -0.02 -0.05 0.10 -0.04 3.22 3.21 2kanA16 ARG 33 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 2kanA16 THR 34 H -0.02 0.05 -0.17 -0.55 8.28 7.58 2kanA16 THR 34 HA -0.02 0.15 0.80 -0.75 4.39 4.57 2kanA16 THR 34 HB -0.01 0.05 0.11 -0.04 4.32 4.43 2kanA16 THR 34 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 2kanA16 GLU 35 H -0.02 0.24 -0.71 -0.55 8.60 7.56 2kanA16 GLU 35 HA -0.00 0.07 0.50 -0.75 4.29 4.11 2kanA16 GLU 35 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.16 2kanA16 GLU 35 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.94 2kanA16 GLU 35 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 2kanA16 GLU 35 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 2kanA16 THR 36 H 0.01 0.08 0.18 -0.55 8.28 8.00 2kanA16 THR 36 HA 0.01 0.37 0.86 -0.75 4.39 4.88 2kanA16 THR 36 HB 0.01 0.17 0.15 -0.04 4.32 4.61 2kanA16 THR 36 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2kanA16 VAL 37 H 0.01 0.73 0.23 -0.55 8.24 8.65 2kanA16 VAL 37 HA -0.02 0.03 0.40 -0.75 4.13 3.79 2kanA16 VAL 37 HB -0.03 0.07 0.07 -0.04 2.12 2.19 2kanA16 VAL 37 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.70 2kanA16 VAL 37 HG23 0.07 0.04 -0.10 -0.04 0.95 0.91 2kanA16 SER 38 H -0.00 0.41 -0.01 -0.55 8.46 8.31 2kanA16 SER 38 HA -0.00 0.11 0.45 -0.75 4.49 4.30 2kanA16 SER 38 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 2kanA16 SER 38 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2kanA16 SER 39 H 0.01 0.13 -0.41 -0.55 8.46 7.65 2kanA16 SER 39 HA 0.02 0.12 0.43 -0.75 4.49 4.31 2kanA16 SER 39 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2kanA16 SER 39 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2kanA16 LEU 40 H 0.01 0.36 -0.29 -0.55 8.37 7.90 2kanA16 LEU 40 HA 0.02 0.03 0.46 -0.75 4.35 4.11 2kanA16 LEU 40 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 2kanA16 LEU 40 HB3 -0.01 0.13 0.13 -0.04 1.64 1.85 2kanA16 LEU 40 HG 0.01 -0.00 -0.17 -0.04 1.64 1.44 2kanA16 LEU 40 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2kanA16 LEU 40 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 2kanA16 LYS 41 H 0.01 0.62 -0.05 -0.55 8.42 8.44 2kanA16 LYS 41 HA 0.07 0.04 0.39 -0.75 4.32 4.07 2kanA16 LYS 41 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 2kanA16 LYS 41 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2kanA16 LYS 41 HG2 0.02 -0.02 0.01 -0.04 1.46 1.42 2kanA16 LYS 41 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 2kanA16 LYS 41 HD2 -0.01 -0.12 -0.00 -0.04 1.69 1.52 2kanA16 LYS 41 HD3 0.00 0.20 0.12 -0.04 1.68 1.96 2kanA16 LYS 41 HE2 -0.03 -0.04 0.10 -0.04 2.99 2.98 2kanA16 LYS 41 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.87 2kanA16 ASP 42 H 0.04 0.34 -0.41 -0.55 8.40 7.82 2kanA16 ASP 42 HA 0.07 0.03 0.41 -0.75 4.63 4.39 2kanA16 ASP 42 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 2kanA16 ASP 42 HB3 0.04 0.04 0.21 -0.04 2.70 2.94 2kanA16 LYS 43 H 0.06 0.53 -0.21 -0.55 8.42 8.24 2kanA16 LYS 43 HA 0.05 0.04 0.44 -0.75 4.32 4.09 2kanA16 LYS 43 HB2 0.06 0.12 0.20 -0.04 1.87 2.21 2kanA16 LYS 43 HB3 0.06 -0.05 0.00 -0.04 1.79 1.76 2kanA16 LYS 43 HG2 0.03 -0.03 0.07 -0.04 1.46 1.49 2kanA16 LYS 43 HG3 0.03 0.10 0.12 -0.04 1.46 1.68 2kanA16 LYS 43 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 2kanA16 LYS 43 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 2kanA16 LYS 43 HE2 0.00 -0.15 0.09 -0.04 2.99 2.89 2kanA16 LYS 43 HE3 0.01 0.04 0.06 -0.04 2.99 3.05 2kanA16 ILE 44 H 0.11 0.56 -0.10 -0.55 8.25 8.27 2kanA16 ILE 44 HA 0.18 -0.02 0.44 -0.75 4.18 4.02 2kanA16 ILE 44 HB 0.19 0.13 0.06 -0.04 1.89 2.22 2kanA16 ILE 44 HG12 0.22 -0.07 -0.04 -0.04 1.49 1.56 2kanA16 ILE 44 HG13 0.12 0.28 0.05 -0.04 1.21 1.63 2kanA16 ILE 44 HG23 0.43 -0.02 -0.11 -0.04 0.93 1.20 2kanA16 ILE 44 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 2kanA16 HIS 45 H 0.18 0.51 -0.38 -0.55 8.41 8.18 2kanA16 HIS 45 HA 0.05 0.06 0.31 -0.75 4.63 4.30 2kanA16 HIS 45 HB2 0.05 -0.03 0.08 -0.04 3.26 3.32 2kanA16 HIS 45 HB3 0.03 0.14 0.13 -0.04 3.20 3.45 2kanA16 HIS 45 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.84 2kanA16 HIS 45 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.57 2kanA16 ILE 46 H 0.07 0.27 -0.35 -0.55 8.25 7.68 2kanA16 ILE 46 HA -0.10 0.04 0.54 -0.75 4.18 3.90 2kanA16 ILE 46 HB 0.01 0.09 0.21 -0.04 1.89 2.16 2kanA16 ILE 46 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 2kanA16 ILE 46 HG13 0.07 0.34 0.11 -0.04 1.21 1.69 2kanA16 ILE 46 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2kanA16 ILE 46 HD13 0.03 -0.06 -0.03 -0.04 0.88 0.79 2kanA16 VAL 47 H -0.02 0.43 -0.01 -0.55 8.24 8.09 2kanA16 VAL 47 HA -0.11 0.00 0.45 -0.75 4.13 3.72 2kanA16 VAL 47 HB -0.04 -0.01 0.16 -0.04 2.12 2.19 2kanA16 VAL 47 HG13 -0.38 -0.03 -0.12 -0.04 0.97 0.41 2kanA16 VAL 47 HG23 0.00 0.01 0.04 -0.04 0.95 0.95 2kanA16 GLU 48 H -0.09 0.65 0.00 -0.55 8.60 8.62 2kanA16 GLU 48 HA -0.28 0.07 0.44 -0.75 4.29 3.76 2kanA16 GLU 48 HB2 -0.05 0.31 0.09 -0.04 2.09 2.40 2kanA16 GLU 48 HB3 -0.27 -0.30 0.16 -0.04 1.99 1.54 2kanA16 GLU 48 HG2 -0.29 -0.02 -0.03 -0.04 2.34 1.96 2kanA16 GLU 48 HG3 -0.83 -0.04 -0.02 -0.04 2.34 1.41 2kanA16 ASN 49 H -0.13 0.04 0.09 -0.55 8.53 7.99 2kanA16 ASN 49 HA -0.10 0.32 0.81 -0.75 4.76 5.04 2kanA16 ASN 49 HB2 -0.08 0.04 -0.07 -0.04 2.88 2.73 2kanA16 ASN 49 HB3 -0.04 -0.06 0.05 -0.04 2.79 2.69 2kanA16 ASN 49 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2kanA16 ASN 49 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2kanA16 THR 50 H 0.06 0.11 -0.15 -0.55 8.28 7.75 2kanA16 THR 50 HA 0.13 0.21 0.80 -0.75 4.39 4.78 2kanA16 THR 50 HB 0.32 -0.00 -0.04 -0.04 4.32 4.56 2kanA16 THR 50 HG23 0.17 0.04 -0.11 -0.04 1.22 1.28 2kanA16 PRO 51 HA 0.12 0.10 0.52 -0.51 4.44 4.67 2kanA16 PRO 51 HB2 0.05 -0.13 0.02 -0.04 2.28 2.18 2kanA16 PRO 51 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 2kanA16 PRO 51 HG2 0.06 0.05 0.08 -0.04 2.03 2.19 2kanA16 PRO 51 HG3 0.09 0.10 0.07 -0.04 2.03 2.25 2kanA16 PRO 51 HD2 0.10 0.05 0.21 -0.04 3.68 4.00 2kanA16 PRO 51 HD3 0.10 0.37 0.25 -0.04 3.65 4.33 2kanA16 ILE 52 H -0.15 0.17 0.16 -0.55 8.25 7.88 2kanA16 ILE 52 HA 0.04 0.15 0.24 -0.75 4.18 3.85 2kanA16 ILE 52 HB -0.11 -0.06 0.12 -0.04 1.89 1.80 2kanA16 ILE 52 HG12 0.00 0.12 -0.15 -0.04 1.49 1.42 2kanA16 ILE 52 HG13 -0.36 0.02 0.06 -0.04 1.21 0.88 2kanA16 ILE 52 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 2kanA16 ILE 52 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 2kanA16 LYS 53 H -0.01 0.02 -0.26 -0.55 8.42 7.62 2kanA16 LYS 53 HA 0.00 0.18 0.41 -0.75 4.32 4.16 2kanA16 LYS 53 HB2 0.00 -0.02 0.00 -0.04 1.87 1.81 2kanA16 LYS 53 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 2kanA16 LYS 53 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 2kanA16 LYS 53 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.28 2kanA16 LYS 53 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2kanA16 LYS 53 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2kanA16 LYS 53 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2kanA16 LYS 53 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kanA16 ARG 54 H 0.04 0.22 -0.42 -0.55 8.46 7.74 2kanA16 ARG 54 HA 0.04 0.16 0.78 -0.75 4.34 4.57 2kanA16 ARG 54 HB2 0.06 0.03 0.07 -0.04 1.90 2.03 2kanA16 ARG 54 HB3 0.06 -0.03 0.00 -0.04 1.80 1.79 2kanA16 ARG 54 HG2 0.05 0.03 0.01 -0.04 1.67 1.71 2kanA16 ARG 54 HG3 0.04 0.07 0.01 -0.04 1.67 1.74 2kanA16 ARG 54 HD2 0.03 -0.15 -0.23 -0.04 3.22 2.83 2kanA16 ARG 54 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2kanA16 MET 55 H 0.06 0.28 -0.18 -0.55 8.47 8.08 2kanA16 MET 55 HA 0.03 0.13 0.82 -0.75 4.52 4.74 2kanA16 MET 55 HB2 -0.02 -0.02 -0.14 -0.04 2.15 1.93 2kanA16 MET 55 HB3 0.10 -0.07 -0.10 -0.04 2.03 1.92 2kanA16 MET 55 HG2 0.10 0.22 -0.06 -0.04 2.63 2.85 2kanA16 MET 55 HG3 0.07 -0.01 -0.02 -0.04 2.56 2.56 2kanA16 MET 55 HE3 0.17 -0.06 -0.19 -0.04 2.10 1.99 2kanA16 GLN 56 H 0.07 0.67 0.26 -0.55 8.47 8.93 2kanA16 GLN 56 HA -0.02 0.19 0.87 -0.75 4.36 4.64 2kanA16 GLN 56 HB2 0.32 0.02 0.10 -0.04 2.15 2.56 2kanA16 GLN 56 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.87 2kanA16 GLN 56 HG2 0.07 0.07 -0.27 -0.04 2.40 2.23 2kanA16 GLN 56 HG3 0.10 -0.06 -0.08 -0.04 2.39 2.31 2kanA16 GLN 56 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.81 2kanA16 GLN 56 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2kanA16 LEU 57 H -0.19 0.22 0.16 -0.55 8.37 8.02 2kanA16 LEU 57 HA 0.00 0.24 0.81 -0.75 4.35 4.65 2kanA16 LEU 57 HB2 -0.17 0.01 0.14 -0.04 1.64 1.58 2kanA16 LEU 57 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.42 2kanA16 LEU 57 HG -0.05 0.07 -0.13 -0.04 1.64 1.49 2kanA16 LEU 57 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2kanA16 LEU 57 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.58 2kanA16 TYR 58 H 0.18 0.61 0.30 -0.55 8.29 8.82 2kanA16 TYR 58 HA 0.00 0.26 1.02 -0.75 4.56 5.09 2kanA16 TYR 58 HB2 0.22 0.06 0.09 -0.04 3.06 3.39 2kanA16 TYR 58 HB3 0.08 -0.10 -0.15 -0.04 2.98 2.76 2kanA16 TYR 58 HD2 0.15 0.09 -0.35 -0.04 7.15 6.99 2kanA16 TYR 58 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 2kanA16 TYR 59 H 0.13 0.92 0.21 -0.55 8.29 9.01 2kanA16 TYR 59 HA 0.02 0.17 0.98 -0.75 4.56 4.98 2kanA16 TYR 59 HB2 -0.07 -0.01 -0.14 -0.04 3.06 2.79 2kanA16 TYR 59 HB3 -0.09 0.05 0.08 -0.04 2.98 2.99 2kanA16 TYR 59 HD2 0.02 0.03 -0.13 -0.04 7.15 7.03 2kanA16 TYR 59 HE2 0.04 0.02 -0.17 -0.04 6.85 6.71 2kanA16 SER 60 H -0.14 0.28 0.12 -0.55 8.46 8.18 2kanA16 SER 60 HA -0.15 0.07 0.33 -0.75 4.49 3.98 2kanA16 SER 60 HB2 -0.46 0.18 -0.10 -0.04 3.95 3.53 2kanA16 SER 60 HB3 -0.22 0.03 0.21 -0.04 3.93 3.91 2kanA16 GLY 61 H 0.04 0.04 -0.44 -0.55 8.43 7.52 2kanA16 GLY 61 HA2 0.03 -0.00 0.23 -0.51 4.01 3.76 2kanA16 GLY 61 HA3 0.00 0.22 0.73 -0.51 4.01 4.45 2kanA16 ILE 62 H 0.04 0.50 -0.48 -0.55 8.25 7.76 2kanA16 ILE 62 HA 0.07 0.09 0.63 -0.75 4.18 4.22 2kanA16 ILE 62 HB 0.13 0.04 0.16 -0.04 1.89 2.17 2kanA16 ILE 62 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 2kanA16 ILE 62 HG13 0.04 0.07 -0.04 -0.04 1.21 1.23 2kanA16 ILE 62 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.89 2kanA16 ILE 62 HD13 0.16 -0.00 0.03 -0.04 0.88 1.03 2kanA16 GLU 63 H 0.04 0.18 0.19 -0.55 8.60 8.46 2kanA16 GLU 63 HA -0.49 0.15 0.70 -0.75 4.29 3.89 2kanA16 GLU 63 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 2kanA16 GLU 63 HB3 -0.04 -0.04 0.18 -0.04 1.99 2.05 2kanA16 GLU 63 HG2 -0.22 -0.09 -0.33 -0.04 2.34 1.67 2kanA16 GLU 63 HG3 -0.69 0.07 -0.08 -0.04 2.34 1.60 2kanA16 LEU 64 H -0.44 0.75 0.31 -0.55 8.37 8.44 2kanA16 LEU 64 HA -0.48 0.04 0.64 -0.75 4.35 3.79 2kanA16 LEU 64 HB2 -0.29 0.02 0.20 -0.04 1.64 1.53 2kanA16 LEU 64 HB3 -0.44 -0.03 0.02 -0.04 1.64 1.14 2kanA16 LEU 64 HG -0.28 0.08 -0.22 -0.04 1.64 1.18 2kanA16 LEU 64 HD13 -0.24 -0.02 -0.17 -0.04 0.93 0.46 2kanA16 LEU 64 HD23 -0.98 -0.01 -0.20 -0.04 0.89 -0.33 2kanA16 ALA 65 H -0.08 0.34 0.11 -0.55 8.40 8.22 2kanA16 ALA 65 HA -0.10 0.21 0.64 -0.75 4.34 4.33 2kanA16 ALA 65 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 2kanA16 ASP 66 H 0.01 0.07 0.04 -0.55 8.40 7.98 2kanA16 ASP 66 HA -0.15 0.07 0.49 -0.75 4.63 4.29 2kanA16 ASP 66 HB2 -0.17 0.02 0.15 -0.04 2.71 2.68 2kanA16 ASP 66 HB3 -1.08 -0.06 0.03 -0.04 2.70 1.56 2kanA16 ASP 67 H -0.06 0.26 0.28 -0.55 8.40 8.34 2kanA16 ASP 67 HA -0.04 0.07 0.31 -0.75 4.63 4.21 2kanA16 ASP 67 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 2kanA16 ASP 67 HB3 0.10 -0.03 0.14 -0.04 2.70 2.87 2kanA16 TYR 68 H -0.16 0.07 -0.11 -0.55 8.29 7.54 2kanA16 TYR 68 HA 0.01 0.10 0.32 -0.75 4.56 4.23 2kanA16 TYR 68 HB2 -0.01 0.05 0.08 -0.04 3.06 3.14 2kanA16 TYR 68 HB3 -0.00 0.01 0.07 -0.04 2.98 3.03 2kanA16 TYR 68 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.01 2kanA16 TYR 68 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2kanA16 ARG 69 H -0.41 0.14 -0.65 -0.55 8.46 6.98 2kanA16 ARG 69 HA -0.10 0.09 0.41 -0.75 4.34 3.98 2kanA16 ARG 69 HB2 -0.29 0.07 0.05 -0.04 1.90 1.68 2kanA16 ARG 69 HB3 -0.29 0.11 -0.09 -0.04 1.80 1.49 2kanA16 ARG 69 HG2 -0.23 0.01 0.04 -0.04 1.67 1.45 2kanA16 ARG 69 HG3 -0.46 -0.07 -0.03 -0.04 1.67 1.07 2kanA16 ARG 69 HD2 -0.33 -0.08 0.01 -0.04 3.22 2.79 2kanA16 ARG 69 HD3 -0.98 0.06 -0.05 -0.04 3.22 2.20 2kanA16 ASN 70 H -0.10 0.11 0.17 -0.55 8.53 8.16 2kanA16 ASN 70 HA 0.00 0.31 0.86 -0.75 4.76 5.17 2kanA16 ASN 70 HB2 -0.04 -0.11 0.07 -0.04 2.88 2.76 2kanA16 ASN 70 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.76 2kanA16 ASN 70 HD21 -0.00 0.30 -0.30 -0.04 7.03 6.99 2kanA16 ASN 70 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2kanA16 LEU 71 H 0.01 0.73 0.17 -0.55 8.37 8.73 2kanA16 LEU 71 HA 0.17 0.02 0.25 -0.75 4.35 4.03 2kanA16 LEU 71 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 2kanA16 LEU 71 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.46 2kanA16 LEU 71 HG -0.01 0.19 -0.12 -0.04 1.64 1.66 2kanA16 LEU 71 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 2kanA16 LEU 71 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 2kanA16 ASN 72 H -0.02 0.51 0.09 -0.55 8.53 8.57 2kanA16 ASN 72 HA -0.03 0.21 0.40 -0.75 4.76 4.58 2kanA16 ASN 72 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.87 2kanA16 ASN 72 HB3 -0.03 0.09 0.14 -0.04 2.79 2.95 2kanA16 ASN 72 HD21 -0.02 0.47 0.13 -0.04 7.03 7.57 2kanA16 ASN 72 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 2kanA16 GLU 73 H -0.07 0.22 -0.54 -0.55 8.60 7.66 2kanA16 GLU 73 HA -0.09 0.08 0.34 -0.75 4.29 3.86 2kanA16 GLU 73 HB2 -0.38 0.14 0.07 -0.04 2.09 1.88 2kanA16 GLU 73 HB3 -0.21 -0.00 0.09 -0.04 1.99 1.83 2kanA16 GLU 73 HG2 -0.08 0.02 0.01 -0.04 2.34 2.26 2kanA16 GLU 73 HG3 -0.10 -0.05 0.06 -0.04 2.34 2.21 2kanA16 TYR 74 H -0.01 0.43 -0.34 -0.55 8.29 7.82 2kanA16 TYR 74 HA 0.00 0.12 0.67 -0.75 4.56 4.60 2kanA16 TYR 74 HB2 -0.14 0.10 0.07 -0.04 3.06 3.05 2kanA16 TYR 74 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 2kanA16 TYR 74 HD2 -0.05 0.06 -0.00 -0.04 7.15 7.12 2kanA16 TYR 74 HE2 -0.09 -0.01 -0.13 -0.04 6.85 6.58 2kanA16 GLY 75 H 0.02 0.35 -0.39 -0.55 8.43 7.87 2kanA16 GLY 75 HA2 0.05 0.07 0.25 -0.51 4.01 3.87 2kanA16 GLY 75 HA3 0.15 0.18 0.86 -0.51 4.01 4.69 2kanA16 ILE 76 H -0.09 0.19 -0.02 -0.55 8.25 7.78 2kanA16 ILE 76 HA -0.31 0.01 0.41 -0.75 4.18 3.54 2kanA16 ILE 76 HB -0.17 -0.03 -0.23 -0.04 1.89 1.42 2kanA16 ILE 76 HG12 -1.64 -0.02 -0.15 -0.04 1.49 -0.36 2kanA16 ILE 76 HG13 -0.52 0.05 -0.10 -0.04 1.21 0.60 2kanA16 ILE 76 HG23 -0.18 -0.01 -0.27 -0.04 0.93 0.43 2kanA16 ILE 76 HD13 -0.31 -0.02 -0.09 -0.04 0.88 0.42 2kanA16 THR 77 H 0.03 0.15 0.20 -0.55 8.28 8.12 2kanA16 THR 77 HA 0.00 0.17 0.82 -0.75 4.39 4.63 2kanA16 THR 77 HB 0.05 0.07 0.01 -0.04 4.32 4.40 2kanA16 THR 77 HG23 0.10 0.03 0.15 -0.04 1.22 1.46 2kanA16 GLU 78 H 0.09 0.23 0.16 -0.55 8.60 8.53 2kanA16 GLU 78 HA -0.02 0.02 0.39 -0.75 4.29 3.93 2kanA16 GLU 78 HB2 0.03 0.25 -0.16 -0.04 2.09 2.16 2kanA16 GLU 78 HB3 0.16 0.02 -0.14 -0.04 1.99 1.99 2kanA16 GLU 78 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.29 2kanA16 GLU 78 HG3 -0.17 -0.18 0.15 -0.04 2.34 2.10 2kanA16 PHE 79 H -0.17 0.19 0.06 -0.55 8.34 7.87 2kanA16 PHE 79 HA 0.06 0.27 0.39 -0.75 4.62 4.59 2kanA16 PHE 79 HB2 0.05 0.12 -0.21 -0.04 3.15 3.07 2kanA16 PHE 79 HB3 0.04 -0.00 0.22 -0.04 3.06 3.28 2kanA16 PHE 79 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 2kanA16 PHE 79 HE2 0.04 0.00 -0.01 -0.04 7.38 7.38 2kanA16 PHE 79 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 2kanA16 SER 80 H 0.09 -0.07 -0.54 -0.55 8.46 7.39 2kanA16 SER 80 HA 0.23 0.12 0.47 -0.75 4.49 4.56 2kanA16 SER 80 HB2 0.27 0.05 -0.14 -0.04 3.95 4.09 2kanA16 SER 80 HB3 0.19 -0.01 -0.04 -0.04 3.93 4.02 2kanA16 GLU 81 H 0.14 0.16 0.17 -0.55 8.60 8.52 2kanA16 GLU 81 HA 0.04 0.23 0.85 -0.75 4.29 4.66 2kanA16 GLU 81 HB2 0.03 -0.06 0.25 -0.04 2.09 2.27 2kanA16 GLU 81 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2kanA16 GLU 81 HG2 0.05 0.01 -0.02 -0.04 2.34 2.33 2kanA16 GLU 81 HG3 0.08 0.11 0.03 -0.04 2.34 2.51 2kanA16 ILE 82 H 0.02 0.47 0.20 -0.55 8.25 8.39 2kanA16 ILE 82 HA 0.10 0.12 0.61 -0.75 4.18 4.26 2kanA16 ILE 82 HB -0.02 -0.03 0.05 -0.04 1.89 1.84 2kanA16 ILE 82 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 2kanA16 ILE 82 HG13 -0.03 -0.02 -0.12 -0.04 1.21 1.00 2kanA16 ILE 82 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2kanA16 ILE 82 HD13 0.05 -0.02 -0.26 -0.04 0.88 0.61 2kanA16 VAL 83 H 0.08 0.60 0.44 -0.55 8.24 8.81 2kanA16 VAL 83 HA -0.12 0.11 0.75 -0.75 4.13 4.11 2kanA16 VAL 83 HB 0.14 -0.09 0.15 -0.04 2.12 2.28 2kanA16 VAL 83 HG13 -0.47 0.01 -0.13 -0.04 0.97 0.34 2kanA16 VAL 83 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 2kanA16 VAL 84 H -0.26 0.63 0.32 -0.55 8.24 8.38 2kanA16 VAL 84 HA -0.06 0.37 0.99 -0.75 4.13 4.67 2kanA16 VAL 84 HB -0.81 0.07 0.16 -0.04 2.12 1.50 2kanA16 VAL 84 HG13 -0.57 -0.02 -0.22 -0.04 0.97 0.13 2kanA16 VAL 84 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.54 2kanA16 PHE 85 H 0.28 0.48 0.20 -0.55 8.34 8.74 2kanA16 PHE 85 HA -0.07 0.11 0.85 -0.75 4.62 4.75 2kanA16 PHE 85 HB2 0.14 -0.01 0.07 -0.04 3.15 3.31 2kanA16 PHE 85 HB3 -0.03 0.02 -0.08 -0.04 3.06 2.92 2kanA16 PHE 85 HD2 -0.13 0.04 -0.09 -0.04 7.28 7.07 2kanA16 PHE 85 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.04 2kanA16 PHE 85 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.03 2kanA16 LEU 86 H 0.03 0.17 0.17 -0.55 8.37 8.19 2kanA16 LEU 86 HA 0.05 0.28 0.92 -0.75 4.35 4.84 2kanA16 LEU 86 HB2 0.04 -0.04 0.12 -0.04 1.64 1.71 2kanA16 LEU 86 HB3 0.06 0.05 -0.05 -0.04 1.64 1.65 2kanA16 LEU 86 HG -0.11 0.06 -0.01 -0.04 1.64 1.54 2kanA16 LEU 86 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 2kanA16 LEU 86 HD23 -0.09 0.00 -0.24 -0.04 0.89 0.52 2kanA16 LYS 87 H 0.06 0.71 0.29 -0.55 8.42 8.92 2kanA16 LYS 87 HA 0.05 0.02 0.54 -0.75 4.32 4.18 2kanA16 LYS 87 HB2 0.05 0.16 0.19 -0.04 1.87 2.23 2kanA16 LYS 87 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.75 2kanA16 LYS 87 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 2kanA16 LYS 87 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.37 2kanA16 LYS 87 HD2 0.11 -0.16 -0.69 -0.04 1.69 0.92 2kanA16 LYS 87 HD3 0.11 0.18 -0.06 -0.04 1.68 1.87 2kanA16 LYS 87 HE2 0.25 -0.03 -0.13 -0.04 2.99 3.05 2kanA16 LYS 87 HE3 0.15 -0.01 -0.09 -0.04 2.99 3.00 2kanA16 SER 88 H 0.03 0.14 0.20 -0.55 8.46 8.29 2kanA16 SER 88 HA 0.02 0.02 0.30 -0.75 4.49 4.08 2kanA16 SER 88 HB2 0.03 0.19 -0.13 -0.04 3.95 4.00 2kanA16 SER 88 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2kanA16 ILE 89 H 0.04 0.08 -0.18 -0.55 8.25 7.64 2kanA16 ILE 89 HA 0.04 0.15 0.61 -0.75 4.18 4.22 2kanA16 ILE 89 HB 0.05 0.01 -0.11 -0.04 1.89 1.79 2kanA16 ILE 89 HG12 0.04 0.09 -0.05 -0.04 1.49 1.53 2kanA16 ILE 89 HG13 0.04 -0.03 0.06 -0.04 1.21 1.23 2kanA16 ILE 89 HG23 0.06 0.01 -0.25 -0.04 0.93 0.70 2kanA16 ILE 89 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 2kanA16 ASN 90 H 0.03 0.28 0.20 -0.55 8.53 8.50 2kanA16 ASN 90 HA 0.02 0.13 0.71 -0.75 4.76 4.87 2kanA16 ASN 90 HB2 0.02 0.02 -0.18 -0.04 2.88 2.70 2kanA16 ASN 90 HB3 0.02 0.07 -0.04 -0.04 2.79 2.80 2kanA16 ASN 90 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 2kanA16 ASN 90 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71 2kanA16 ARG 91 H 0.02 0.11 0.13 -0.55 8.46 8.16 2kanA16 ARG 91 HA 0.02 0.06 0.44 -0.75 4.34 4.10 2kanA16 ARG 91 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2kanA16 ARG 91 HB3 0.01 -0.06 0.07 -0.04 1.80 1.78 2kanA16 ARG 91 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 2kanA16 ARG 91 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 2kanA16 ARG 91 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2kanA16 ARG 91 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2kanA16 ALA 92 H 0.02 0.17 0.12 -0.55 8.40 8.15 2kanA16 ALA 92 HA 0.01 0.23 0.80 -0.75 4.34 4.63 2kanA16 ALA 92 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 2kanA16 LYS 93 H 0.01 0.11 -0.27 -0.55 8.42 7.72 2kanA16 LYS 93 HA 0.01 0.08 0.33 -0.75 4.32 3.98 2kanA16 LYS 93 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2kanA16 LYS 93 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 2kanA16 LYS 93 HG2 0.00 0.04 -0.37 -0.04 1.46 1.09 2kanA16 LYS 93 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2kanA16 LYS 93 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2kanA16 LYS 93 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2kanA16 LYS 93 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2kanA16 LYS 93 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2kanA16 ASP 94 H 0.01 0.16 -0.18 -0.55 8.40 7.84 2kanA16 ASP 94 HA 0.00 0.25 0.49 -0.75 4.63 4.63 2kanA16 ASP 94 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 2kanA16 ASP 94 HB3 0.00 0.08 -0.22 -0.04 2.70 2.53