============================================================================= 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 -14.726 14.173 17.916 -99.200 -91.000 HIS 4 0.900 -22.402 8.085 15.577 -99.200 -91.000 HIS 5 0.900 -20.169 8.721 22.577 -99.200 -91.000 HIS 6 0.900 -18.693 0.750 18.594 -99.200 -91.000 HIS 7 0.900 -13.407 6.279 15.872 -99.200 -91.000 HIS 8 0.900 -21.119 3.172 12.525 -99.200 -91.000 HIS 10 0.900 -19.689 10.004 8.416 -99.200 -91.000 HIS 17 0.900 -10.091 4.852 -7.496 -99.200 -91.000 PHE 22 1.000 6.275 -2.209 -7.075 -99.200 -91.000 PHE 27 1.000 1.342 -0.722 -9.762 -99.200 -91.000 HIS 45 0.900 3.357 -11.727 -4.265 -99.200 -91.000 TYR 58 0.840 9.636 3.355 3.471 -99.200 -91.000 TYR 59 0.840 -0.049 8.448 3.283 -99.200 -91.000 TYR 68 0.840 0.085 -4.483 14.039 -99.200 -91.000 TYR 74 0.840 -0.362 3.004 9.150 -99.200 -91.000 PHE 79 1.000 -4.076 12.082 -7.236 -99.200 -91.000 PHE 85 1.000 12.119 4.300 -1.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kanA12 MET 1 HA -0.06 -0.04 0.19 -0.75 4.52 3.86 2kanA12 MET 1 HB2 -0.09 0.00 0.03 -0.04 2.15 2.05 2kanA12 MET 1 HB3 -0.05 -0.03 0.05 -0.04 2.03 1.96 2kanA12 MET 1 HG2 -0.10 -0.08 0.01 -0.04 2.63 2.41 2kanA12 MET 1 HG3 -0.27 0.19 -0.17 -0.04 2.56 2.26 2kanA12 MET 1 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.98 2kanA12 GLY 2 H -0.11 0.14 0.03 -0.55 8.43 7.94 2kanA12 GLY 2 HA2 -0.03 -0.06 0.38 -0.51 4.01 3.78 2kanA12 GLY 2 HA3 -0.09 0.16 0.55 -0.51 4.01 4.13 2kanA12 HIS 3 H 0.07 0.20 0.18 -0.55 8.41 8.31 2kanA12 HIS 3 HA -0.02 0.21 0.80 -0.75 4.63 4.87 2kanA12 HIS 3 HB2 -0.04 0.00 0.08 -0.04 3.26 3.27 2kanA12 HIS 3 HB3 -0.04 -0.08 0.04 -0.04 3.20 3.07 2kanA12 HIS 3 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 2kanA12 HIS 3 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 2kanA12 HIS 4 H 0.11 0.18 0.04 -0.55 8.41 8.20 2kanA12 HIS 4 HA 0.14 0.23 0.77 -0.75 4.63 5.02 2kanA12 HIS 4 HB2 -0.05 0.01 -0.12 -0.04 3.26 3.07 2kanA12 HIS 4 HB3 -0.03 0.07 -0.01 -0.04 3.20 3.19 2kanA12 HIS 4 HD2 0.17 0.15 0.10 -0.04 6.97 7.34 2kanA12 HIS 4 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 2kanA12 HIS 5 H 0.10 0.04 -0.18 -0.55 8.41 7.83 2kanA12 HIS 5 HA 0.07 0.01 0.34 -0.75 4.63 4.29 2kanA12 HIS 5 HB2 -0.02 0.19 0.18 -0.04 3.26 3.56 2kanA12 HIS 5 HB3 0.02 -0.00 0.05 -0.04 3.20 3.22 2kanA12 HIS 5 HD2 -0.05 0.00 -0.27 -0.04 6.97 6.61 2kanA12 HIS 5 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2kanA12 HIS 6 H 0.29 0.56 0.39 -0.55 8.41 9.11 2kanA12 HIS 6 HA 0.22 0.05 0.57 -0.75 4.63 4.72 2kanA12 HIS 6 HB2 0.11 -0.02 0.12 -0.04 3.26 3.44 2kanA12 HIS 6 HB3 0.22 0.03 0.06 -0.04 3.20 3.46 2kanA12 HIS 6 HD2 0.15 -0.10 0.09 -0.04 6.97 7.06 2kanA12 HIS 6 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2kanA12 HIS 7 H 0.56 0.12 0.15 -0.55 8.41 8.70 2kanA12 HIS 7 HA 0.15 0.07 0.39 -0.75 4.63 4.49 2kanA12 HIS 7 HB2 0.13 -0.02 0.16 -0.04 3.26 3.49 2kanA12 HIS 7 HB3 0.08 -0.01 -0.04 -0.04 3.20 3.18 2kanA12 HIS 7 HD2 0.15 0.19 0.04 -0.04 6.97 7.30 2kanA12 HIS 7 HE1 0.08 0.02 -0.02 -0.04 7.75 7.78 2kanA12 HIS 8 H -0.01 0.34 0.22 -0.55 8.41 8.42 2kanA12 HIS 8 HA 0.02 0.01 0.30 -0.75 4.63 4.20 2kanA12 HIS 8 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.24 2kanA12 HIS 8 HB3 -0.08 0.13 -0.07 -0.04 3.20 3.13 2kanA12 HIS 8 HD2 0.08 0.17 -0.22 -0.04 6.97 6.95 2kanA12 HIS 8 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 2kanA12 SER 9 H 0.05 0.10 0.10 -0.55 8.46 8.17 2kanA12 SER 9 HA -0.16 -0.01 0.42 -0.75 4.49 3.99 2kanA12 SER 9 HB2 -0.02 0.04 0.17 -0.04 3.95 4.10 2kanA12 SER 9 HB3 -0.11 0.10 0.01 -0.04 3.93 3.90 2kanA12 HIS 10 H -0.37 0.13 0.24 -0.55 8.41 7.87 2kanA12 HIS 10 HA -0.22 0.18 0.73 -0.75 4.63 4.57 2kanA12 HIS 10 HB2 -0.20 0.00 0.17 -0.04 3.26 3.19 2kanA12 HIS 10 HB3 -0.37 0.06 0.11 -0.04 3.20 2.95 2kanA12 HIS 10 HD2 -0.18 0.02 0.06 -0.04 6.97 6.83 2kanA12 HIS 10 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.60 2kanA12 ALA 11 H -0.26 -0.02 -0.34 -0.55 8.40 7.24 2kanA12 ALA 11 HA -0.05 0.21 0.66 -0.75 4.34 4.40 2kanA12 ALA 11 HB3 -0.16 -0.00 -0.01 -0.04 1.41 1.20 2kanA12 ALA 12 H -0.04 0.12 0.08 -0.55 8.40 8.01 2kanA12 ALA 12 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2kanA12 ALA 12 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2kanA12 VAL 13 H -0.02 0.11 0.17 -0.55 8.24 7.95 2kanA12 VAL 13 HA -0.04 0.01 0.46 -0.75 4.13 3.82 2kanA12 VAL 13 HB -0.01 0.04 0.15 -0.04 2.12 2.26 2kanA12 VAL 13 HG13 -0.01 0.00 0.07 -0.04 0.97 1.00 2kanA12 VAL 13 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2kanA12 ARG 14 H -0.04 0.11 0.24 -0.55 8.46 8.21 2kanA12 ARG 14 HA -0.03 0.21 0.96 -0.75 4.34 4.73 2kanA12 ARG 14 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 2kanA12 ARG 14 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 2kanA12 ARG 14 HG2 -0.03 0.21 -0.39 -0.04 1.67 1.42 2kanA12 ARG 14 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.53 2kanA12 ARG 14 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 2kanA12 ARG 14 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2kanA12 LYS 15 H -0.05 0.21 0.14 -0.55 8.42 8.17 2kanA12 LYS 15 HA -0.06 -0.05 0.91 -0.75 4.32 4.37 2kanA12 LYS 15 HB2 -0.10 0.01 0.03 -0.04 1.87 1.77 2kanA12 LYS 15 HB3 -0.12 0.11 -0.23 -0.04 1.79 1.51 2kanA12 LYS 15 HG2 -0.04 0.06 -0.17 -0.04 1.46 1.27 2kanA12 LYS 15 HG3 -0.04 -0.12 -0.25 -0.04 1.46 1.00 2kanA12 LYS 15 HD2 -0.03 -0.18 -0.39 -0.04 1.69 1.04 2kanA12 LYS 15 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.64 2kanA12 LYS 15 HE2 -0.02 -0.08 -0.12 -0.04 2.99 2.73 2kanA12 LYS 15 HE3 -0.02 0.07 -0.12 -0.04 2.99 2.88 2kanA12 ILE 16 H -0.09 0.61 0.29 -0.55 8.25 8.51 2kanA12 ILE 16 HA -0.09 0.12 0.70 -0.75 4.18 4.16 2kanA12 ILE 16 HB -0.01 -0.02 -0.37 -0.04 1.89 1.45 2kanA12 ILE 16 HG12 -0.05 0.04 -0.23 -0.04 1.49 1.21 2kanA12 ILE 16 HG13 -0.05 -0.05 -0.21 -0.04 1.21 0.86 2kanA12 ILE 16 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 2kanA12 ILE 16 HD13 -0.05 0.05 -0.29 -0.04 0.88 0.55 2kanA12 HIS 17 H 0.07 0.09 0.17 -0.55 8.41 8.19 2kanA12 HIS 17 HA 0.02 0.30 0.93 -0.75 4.63 5.13 2kanA12 HIS 17 HB2 0.08 -0.07 0.23 -0.04 3.26 3.46 2kanA12 HIS 17 HB3 0.05 0.06 0.03 -0.04 3.20 3.29 2kanA12 HIS 17 HD2 0.04 0.02 -0.16 -0.04 6.97 6.82 2kanA12 HIS 17 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2kanA12 VAL 18 H 0.02 0.57 0.29 -0.55 8.24 8.57 2kanA12 VAL 18 HA -0.02 0.11 0.72 -0.75 4.13 4.19 2kanA12 VAL 18 HB -0.06 0.07 -0.02 -0.04 2.12 2.07 2kanA12 VAL 18 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 2kanA12 VAL 18 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 2kanA12 THR 19 H -0.10 0.70 0.22 -0.55 8.28 8.56 2kanA12 THR 19 HA -0.14 0.15 0.86 -0.75 4.39 4.51 2kanA12 THR 19 HB -0.19 -0.08 0.08 -0.04 4.32 4.09 2kanA12 THR 19 HG23 -0.19 0.00 -0.19 -0.04 1.22 0.80 2kanA12 VAL 20 H -0.30 0.76 0.41 -0.55 8.24 8.56 2kanA12 VAL 20 HA -0.24 0.21 0.85 -0.75 4.13 4.19 2kanA12 VAL 20 HB -1.16 0.02 0.13 -0.04 2.12 1.07 2kanA12 VAL 20 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.53 2kanA12 VAL 20 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.65 2kanA12 LYS 21 H -0.24 0.79 0.44 -0.55 8.42 8.86 2kanA12 LYS 21 HA -0.12 0.19 1.21 -0.75 4.32 4.85 2kanA12 LYS 21 HB2 -0.18 -0.06 0.20 -0.04 1.87 1.80 2kanA12 LYS 21 HB3 -0.14 0.07 0.02 -0.04 1.79 1.70 2kanA12 LYS 21 HG2 -0.11 0.01 -0.10 -0.04 1.46 1.22 2kanA12 LYS 21 HG3 -0.13 0.01 -0.22 -0.04 1.46 1.07 2kanA12 LYS 21 HD2 -0.08 -0.03 -0.09 -0.04 1.69 1.45 2kanA12 LYS 21 HD3 -0.10 -0.03 -0.09 -0.04 1.68 1.43 2kanA12 LYS 21 HE2 -0.09 0.04 -0.08 -0.04 2.99 2.82 2kanA12 LYS 21 HE3 -0.06 0.00 -0.08 -0.04 2.99 2.81 2kanA12 PHE 22 H 0.15 0.57 0.37 -0.55 8.34 8.88 2kanA12 PHE 22 HA -0.08 0.27 0.97 -0.75 4.62 5.02 2kanA12 PHE 22 HB2 0.08 -0.00 0.12 -0.04 3.15 3.30 2kanA12 PHE 22 HB3 0.02 0.01 0.07 -0.04 3.06 3.11 2kanA12 PHE 22 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 2kanA12 PHE 22 HE2 0.16 -0.01 -0.10 -0.04 7.38 7.40 2kanA12 PHE 22 HZ 0.11 0.05 -0.11 -0.04 7.32 7.32 2kanA12 PRO 23 HA -0.04 0.10 0.36 -0.51 4.44 4.35 2kanA12 PRO 23 HB2 0.03 0.03 0.24 -0.04 2.28 2.54 2kanA12 PRO 23 HB3 -0.03 0.03 0.17 -0.04 2.02 2.15 2kanA12 PRO 23 HG2 0.12 0.02 0.03 -0.04 2.03 2.16 2kanA12 PRO 23 HG3 0.07 0.02 0.12 -0.04 2.03 2.19 2kanA12 PRO 23 HD2 0.41 0.04 0.20 -0.04 3.68 4.29 2kanA12 PRO 23 HD3 -0.05 0.38 0.28 -0.04 3.65 4.21 2kanA12 SER 24 H 0.09 0.33 -0.81 -0.55 8.46 7.52 2kanA12 SER 24 HA 0.03 0.10 0.54 -0.75 4.49 4.40 2kanA12 SER 24 HB2 0.05 -0.07 -0.15 -0.04 3.95 3.75 2kanA12 SER 24 HB3 0.02 -0.02 0.00 -0.04 3.93 3.90 2kanA12 LYS 25 H 0.12 0.05 0.12 -0.55 8.42 8.16 2kanA12 LYS 25 HA 0.06 0.19 0.84 -0.75 4.32 4.65 2kanA12 LYS 25 HB2 0.11 0.01 0.08 -0.04 1.87 2.03 2kanA12 LYS 25 HB3 0.05 0.08 -0.21 -0.04 1.79 1.67 2kanA12 LYS 25 HG2 0.10 -0.09 -0.09 -0.04 1.46 1.34 2kanA12 LYS 25 HG3 0.30 -0.00 -0.27 -0.04 1.46 1.45 2kanA12 LYS 25 HD2 0.05 0.03 -0.11 -0.04 1.69 1.62 2kanA12 LYS 25 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.54 2kanA12 LYS 25 HE2 -0.18 -0.02 -0.09 -0.04 2.99 2.66 2kanA12 LYS 25 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2kanA12 GLN 26 H 0.09 0.23 0.20 -0.55 8.47 8.45 2kanA12 GLN 26 HA -0.03 0.31 1.09 -0.75 4.36 4.98 2kanA12 GLN 26 HB2 -0.03 0.02 -0.07 -0.04 2.15 2.03 2kanA12 GLN 26 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2kanA12 GLN 26 HG2 -0.05 -0.03 -0.34 -0.04 2.40 1.94 2kanA12 GLN 26 HG3 -0.12 0.06 -0.15 -0.04 2.39 2.14 2kanA12 GLN 26 HE21 -0.05 -0.00 -0.06 -0.04 6.97 6.81 2kanA12 GLN 26 HE22 -0.03 -0.02 -0.09 -0.04 7.69 7.52 2kanA12 PHE 27 H -0.35 0.75 0.38 -0.55 8.34 8.57 2kanA12 PHE 27 HA 0.00 0.12 0.74 -0.75 4.62 4.73 2kanA12 PHE 27 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 2kanA12 PHE 27 HB3 0.01 0.05 -0.11 -0.04 3.06 2.96 2kanA12 PHE 27 HD2 0.03 0.02 -0.32 -0.04 7.28 6.98 2kanA12 PHE 27 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.24 2kanA12 PHE 27 HZ 0.24 0.01 -0.07 -0.04 7.32 7.46 2kanA12 THR 28 H 0.19 0.16 0.19 -0.55 8.28 8.27 2kanA12 THR 28 HA -0.00 0.30 1.04 -0.75 4.39 4.98 2kanA12 THR 28 HB 0.09 -0.03 0.02 -0.04 4.32 4.36 2kanA12 THR 28 HG23 0.08 0.00 -0.20 -0.04 1.22 1.06 2kanA12 VAL 29 H 0.06 0.63 0.34 -0.55 8.24 8.72 2kanA12 VAL 29 HA 0.14 0.18 0.91 -0.75 4.13 4.61 2kanA12 VAL 29 HB 0.07 -0.05 -0.00 -0.04 2.12 2.10 2kanA12 VAL 29 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 2kanA12 VAL 29 HG23 0.29 0.02 -0.24 -0.04 0.95 0.98 2kanA12 GLU 30 H 0.07 0.19 0.11 -0.55 8.60 8.43 2kanA12 GLU 30 HA -0.08 0.26 0.96 -0.75 4.29 4.68 2kanA12 GLU 30 HB2 0.01 -0.00 0.16 -0.04 2.09 2.22 2kanA12 GLU 30 HB3 -0.08 -0.01 -0.06 -0.04 1.99 1.80 2kanA12 GLU 30 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.17 2kanA12 GLU 30 HG3 0.15 -0.02 -0.07 -0.04 2.34 2.36 2kanA12 VAL 31 H -0.07 0.63 0.31 -0.55 8.24 8.56 2kanA12 VAL 31 HA -0.02 0.17 0.84 -0.75 4.13 4.36 2kanA12 VAL 31 HB -0.01 -0.08 0.09 -0.04 2.12 2.07 2kanA12 VAL 31 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2kanA12 VAL 31 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.81 2kanA12 ASP 32 H -0.02 0.13 0.14 -0.55 8.40 8.10 2kanA12 ASP 32 HA -0.04 0.13 0.59 -0.75 4.63 4.55 2kanA12 ASP 32 HB2 -0.02 0.11 0.08 -0.04 2.71 2.84 2kanA12 ASP 32 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.57 2kanA12 ARG 33 H -0.03 0.40 0.30 -0.55 8.46 8.58 2kanA12 ARG 33 HA -0.03 0.18 0.59 -0.75 4.34 4.32 2kanA12 ARG 33 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 2kanA12 ARG 33 HB3 -0.03 -0.00 0.19 -0.04 1.80 1.92 2kanA12 ARG 33 HG2 -0.02 -0.04 -0.08 -0.04 1.67 1.49 2kanA12 ARG 33 HG3 -0.02 0.02 0.15 -0.04 1.67 1.78 2kanA12 ARG 33 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2kanA12 ARG 33 HD3 -0.02 0.01 0.05 -0.04 3.22 3.21 2kanA12 THR 34 H -0.01 0.05 -0.15 -0.55 8.28 7.62 2kanA12 THR 34 HA -0.00 0.16 0.79 -0.75 4.39 4.59 2kanA12 THR 34 HB 0.01 0.05 0.14 -0.04 4.32 4.47 2kanA12 THR 34 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 2kanA12 GLU 35 H -0.01 0.20 -0.75 -0.55 8.60 7.49 2kanA12 GLU 35 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2kanA12 GLU 35 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.14 2kanA12 GLU 35 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2kanA12 GLU 35 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 2kanA12 GLU 35 HG3 0.00 0.12 -0.07 -0.04 2.34 2.35 2kanA12 THR 36 H 0.01 0.08 0.19 -0.55 8.28 8.01 2kanA12 THR 36 HA 0.02 0.30 0.72 -0.75 4.39 4.67 2kanA12 THR 36 HB 0.03 0.19 0.14 -0.04 4.32 4.63 2kanA12 THR 36 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2kanA12 VAL 37 H 0.02 0.80 0.26 -0.55 8.24 8.77 2kanA12 VAL 37 HA -0.03 0.02 0.39 -0.75 4.13 3.76 2kanA12 VAL 37 HB -0.04 -0.02 0.21 -0.04 2.12 2.23 2kanA12 VAL 37 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.69 2kanA12 VAL 37 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 2kanA12 SER 38 H 0.01 0.58 -0.02 -0.55 8.46 8.49 2kanA12 SER 38 HA 0.00 0.11 0.42 -0.75 4.49 4.27 2kanA12 SER 38 HB2 0.04 -0.00 0.04 -0.04 3.95 3.98 2kanA12 SER 38 HB3 0.03 -0.03 0.05 -0.04 3.93 3.93 2kanA12 SER 39 H 0.01 0.17 -0.26 -0.55 8.46 7.84 2kanA12 SER 39 HA 0.02 0.11 0.50 -0.75 4.49 4.37 2kanA12 SER 39 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 2kanA12 SER 39 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 2kanA12 LEU 40 H 0.00 0.41 -0.32 -0.55 8.37 7.92 2kanA12 LEU 40 HA 0.01 0.02 0.48 -0.75 4.35 4.11 2kanA12 LEU 40 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 2kanA12 LEU 40 HB3 -0.03 0.18 0.14 -0.04 1.64 1.89 2kanA12 LEU 40 HG -0.02 0.00 -0.17 -0.04 1.64 1.41 2kanA12 LEU 40 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2kanA12 LEU 40 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 2kanA12 LYS 41 H 0.00 0.55 -0.09 -0.55 8.42 8.33 2kanA12 LYS 41 HA 0.05 0.05 0.39 -0.75 4.32 4.05 2kanA12 LYS 41 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 2kanA12 LYS 41 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 2kanA12 LYS 41 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2kanA12 LYS 41 HG3 -0.03 0.07 0.11 -0.04 1.46 1.58 2kanA12 LYS 41 HD2 -0.02 -0.10 0.01 -0.04 1.69 1.54 2kanA12 LYS 41 HD3 -0.01 0.20 0.08 -0.04 1.68 1.91 2kanA12 LYS 41 HE2 -0.06 -0.05 0.11 -0.04 2.99 2.95 2kanA12 LYS 41 HE3 -0.08 -0.03 0.02 -0.04 2.99 2.85 2kanA12 ASP 42 H 0.03 0.30 -0.37 -0.55 8.40 7.81 2kanA12 ASP 42 HA 0.06 0.04 0.43 -0.75 4.63 4.41 2kanA12 ASP 42 HB2 0.02 0.06 0.13 -0.04 2.71 2.89 2kanA12 ASP 42 HB3 0.03 0.06 0.23 -0.04 2.70 2.98 2kanA12 LYS 43 H 0.06 0.64 -0.12 -0.55 8.42 8.44 2kanA12 LYS 43 HA 0.06 0.02 0.41 -0.75 4.32 4.07 2kanA12 LYS 43 HB2 0.05 0.12 0.17 -0.04 1.87 2.17 2kanA12 LYS 43 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 2kanA12 LYS 43 HG2 0.04 -0.03 0.06 -0.04 1.46 1.48 2kanA12 LYS 43 HG3 0.03 0.11 0.12 -0.04 1.46 1.68 2kanA12 LYS 43 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2kanA12 LYS 43 HD3 0.03 0.08 0.02 -0.04 1.68 1.77 2kanA12 LYS 43 HE2 0.01 -0.13 0.09 -0.04 2.99 2.91 2kanA12 LYS 43 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 2kanA12 ILE 44 H 0.11 0.48 -0.27 -0.55 8.25 8.02 2kanA12 ILE 44 HA 0.23 -0.01 0.46 -0.75 4.18 4.11 2kanA12 ILE 44 HB 0.16 0.14 0.11 -0.04 1.89 2.26 2kanA12 ILE 44 HG12 0.17 -0.07 -0.05 -0.04 1.49 1.51 2kanA12 ILE 44 HG13 0.09 0.27 0.03 -0.04 1.21 1.56 2kanA12 ILE 44 HG23 0.42 -0.01 -0.12 -0.04 0.93 1.19 2kanA12 ILE 44 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 2kanA12 HIS 45 H 0.20 0.50 -0.23 -0.55 8.41 8.33 2kanA12 HIS 45 HA 0.07 0.33 0.51 -0.75 4.63 4.79 2kanA12 HIS 45 HB2 0.06 -0.01 0.14 -0.04 3.26 3.40 2kanA12 HIS 45 HB3 0.04 0.11 0.15 -0.04 3.20 3.46 2kanA12 HIS 45 HD2 0.02 -0.02 -0.17 -0.04 6.97 6.75 2kanA12 HIS 45 HE1 0.02 -0.01 -0.25 -0.04 7.75 7.47 2kanA12 ILE 46 H 0.10 0.28 -0.44 -0.55 8.25 7.64 2kanA12 ILE 46 HA -0.04 0.02 0.40 -0.75 4.18 3.80 2kanA12 ILE 46 HB 0.03 0.18 0.13 -0.04 1.89 2.19 2kanA12 ILE 46 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.44 2kanA12 ILE 46 HG13 0.09 0.33 0.07 -0.04 1.21 1.66 2kanA12 ILE 46 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.82 2kanA12 ILE 46 HD13 0.04 -0.05 -0.03 -0.04 0.88 0.79 2kanA12 VAL 47 H 0.01 0.26 -0.32 -0.55 8.24 7.64 2kanA12 VAL 47 HA -0.13 0.04 0.64 -0.75 4.13 3.92 2kanA12 VAL 47 HB 0.02 0.11 0.21 -0.04 2.12 2.43 2kanA12 VAL 47 HG13 -0.67 -0.03 -0.14 -0.04 0.97 0.08 2kanA12 VAL 47 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 2kanA12 GLU 48 H -0.04 0.87 0.15 -0.55 8.60 9.03 2kanA12 GLU 48 HA -0.21 0.10 0.77 -0.75 4.29 4.20 2kanA12 GLU 48 HB2 -0.25 -0.01 0.01 -0.04 2.09 1.80 2kanA12 GLU 48 HB3 -0.11 -0.05 0.01 -0.04 1.99 1.80 2kanA12 GLU 48 HG2 -1.17 -0.03 -0.06 -0.04 2.34 1.03 2kanA12 GLU 48 HG3 -0.35 -0.04 -0.06 -0.04 2.34 1.85 2kanA12 ASN 49 H -0.15 0.13 0.09 -0.55 8.53 8.05 2kanA12 ASN 49 HA -0.36 0.22 0.23 -0.75 4.76 4.10 2kanA12 ASN 49 HB2 -0.07 -0.02 0.14 -0.04 2.88 2.88 2kanA12 ASN 49 HB3 -0.12 0.04 0.09 -0.04 2.79 2.76 2kanA12 ASN 49 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2kanA12 ASN 49 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2kanA12 THR 50 H 0.01 0.24 -1.11 -0.55 8.28 6.87 2kanA12 THR 50 HA 0.11 0.09 0.51 -0.75 4.39 4.35 2kanA12 THR 50 HB 0.28 0.02 -0.04 -0.04 4.32 4.54 2kanA12 THR 50 HG23 0.19 0.02 -0.11 -0.04 1.22 1.27 2kanA12 PRO 51 HA 0.06 0.06 0.48 -0.51 4.44 4.52 2kanA12 PRO 51 HB2 0.06 -0.11 0.05 -0.04 2.28 2.23 2kanA12 PRO 51 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2kanA12 PRO 51 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 2kanA12 PRO 51 HG3 0.08 0.09 0.11 -0.04 2.03 2.26 2kanA12 PRO 51 HD2 0.10 0.05 0.21 -0.04 3.68 4.00 2kanA12 PRO 51 HD3 0.11 0.39 0.32 -0.04 3.65 4.42 2kanA12 ILE 52 H -0.08 0.15 0.19 -0.55 8.25 7.96 2kanA12 ILE 52 HA 0.05 0.19 0.29 -0.75 4.18 3.96 2kanA12 ILE 52 HB -0.06 -0.07 0.12 -0.04 1.89 1.84 2kanA12 ILE 52 HG12 0.03 0.12 -0.16 -0.04 1.49 1.43 2kanA12 ILE 52 HG13 -0.18 0.03 0.08 -0.04 1.21 1.10 2kanA12 ILE 52 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 2kanA12 ILE 52 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 2kanA12 LYS 53 H -0.00 0.03 -0.14 -0.55 8.42 7.76 2kanA12 LYS 53 HA 0.01 0.13 0.39 -0.75 4.32 4.10 2kanA12 LYS 53 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.81 2kanA12 LYS 53 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 2kanA12 LYS 53 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 2kanA12 LYS 53 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2kanA12 LYS 53 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 2kanA12 LYS 53 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 2kanA12 LYS 53 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2kanA12 LYS 53 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2kanA12 ARG 54 H 0.04 0.22 -0.65 -0.55 8.46 7.52 2kanA12 ARG 54 HA 0.04 0.11 0.63 -0.75 4.34 4.36 2kanA12 ARG 54 HB2 0.07 0.15 0.06 -0.04 1.90 2.14 2kanA12 ARG 54 HB3 0.07 -0.06 0.02 -0.04 1.80 1.78 2kanA12 ARG 54 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2kanA12 ARG 54 HG3 0.04 -0.09 -0.13 -0.04 1.67 1.45 2kanA12 ARG 54 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 2kanA12 ARG 54 HD3 0.05 0.08 0.01 -0.04 3.22 3.33 2kanA12 MET 55 H 0.07 0.37 -0.06 -0.55 8.47 8.29 2kanA12 MET 55 HA 0.06 0.08 0.75 -0.75 4.52 4.66 2kanA12 MET 55 HB2 -0.01 -0.02 -0.16 -0.04 2.15 1.92 2kanA12 MET 55 HB3 0.13 -0.04 -0.09 -0.04 2.03 1.99 2kanA12 MET 55 HG2 0.10 0.20 -0.04 -0.04 2.63 2.86 2kanA12 MET 55 HG3 0.05 -0.03 0.01 -0.04 2.56 2.56 2kanA12 MET 55 HE3 0.18 -0.04 -0.10 -0.04 2.10 2.10 2kanA12 GLN 56 H 0.09 0.70 0.26 -0.55 8.47 8.97 2kanA12 GLN 56 HA -0.04 0.18 0.87 -0.75 4.36 4.61 2kanA12 GLN 56 HB2 0.06 0.03 -0.03 -0.04 2.15 2.17 2kanA12 GLN 56 HB3 0.25 -0.01 0.06 -0.04 2.02 2.28 2kanA12 GLN 56 HG2 -0.13 -0.04 -0.09 -0.04 2.40 2.10 2kanA12 GLN 56 HG3 -0.45 0.01 -0.18 -0.04 2.39 1.73 2kanA12 GLN 56 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.81 2kanA12 GLN 56 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 2kanA12 LEU 57 H -0.15 0.20 0.13 -0.55 8.37 8.00 2kanA12 LEU 57 HA -0.03 0.25 0.72 -0.75 4.35 4.53 2kanA12 LEU 57 HB2 -0.16 -0.04 0.11 -0.04 1.64 1.52 2kanA12 LEU 57 HB3 -0.10 -0.00 -0.07 -0.04 1.64 1.43 2kanA12 LEU 57 HG -0.08 0.07 -0.06 -0.04 1.64 1.54 2kanA12 LEU 57 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2kanA12 LEU 57 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.48 2kanA12 TYR 58 H 0.15 0.74 0.34 -0.55 8.29 8.97 2kanA12 TYR 58 HA 0.00 0.18 1.07 -0.75 4.56 5.06 2kanA12 TYR 58 HB2 0.16 0.05 0.10 -0.04 3.06 3.33 2kanA12 TYR 58 HB3 0.07 -0.01 -0.18 -0.04 2.98 2.82 2kanA12 TYR 58 HD2 0.13 0.08 -0.25 -0.04 7.15 7.07 2kanA12 TYR 58 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 2kanA12 TYR 59 H 0.10 0.78 0.25 -0.55 8.29 8.87 2kanA12 TYR 59 HA -0.00 0.29 1.08 -0.75 4.56 5.18 2kanA12 TYR 59 HB2 -0.07 -0.01 -0.08 -0.04 3.06 2.85 2kanA12 TYR 59 HB3 -0.09 0.01 0.12 -0.04 2.98 2.98 2kanA12 TYR 59 HD2 -0.00 0.13 -0.05 -0.04 7.15 7.19 2kanA12 TYR 59 HE2 0.03 0.05 -0.11 -0.04 6.85 6.78 2kanA12 SER 60 H -0.20 0.30 0.12 -0.55 8.46 8.13 2kanA12 SER 60 HA -0.23 0.05 0.42 -0.75 4.49 3.98 2kanA12 SER 60 HB2 -0.43 0.10 0.14 -0.04 3.95 3.71 2kanA12 SER 60 HB3 -0.26 0.04 0.08 -0.04 3.93 3.75 2kanA12 GLY 61 H -0.10 0.33 0.47 -0.55 8.43 8.58 2kanA12 GLY 61 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 2kanA12 GLY 61 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2kanA12 ILE 62 H 0.02 0.60 0.18 -0.55 8.25 8.50 2kanA12 ILE 62 HA 0.04 0.15 0.91 -0.75 4.18 4.53 2kanA12 ILE 62 HB 0.07 0.05 0.19 -0.04 1.89 2.16 2kanA12 ILE 62 HG12 0.06 0.04 -0.05 -0.04 1.49 1.49 2kanA12 ILE 62 HG13 0.02 -0.18 -0.05 -0.04 1.21 0.96 2kanA12 ILE 62 HG23 0.06 0.01 -0.07 -0.04 0.93 0.90 2kanA12 ILE 62 HD13 0.14 0.02 0.04 -0.04 0.88 1.05 2kanA12 GLU 63 H -0.01 0.18 0.18 -0.55 8.60 8.41 2kanA12 GLU 63 HA -0.55 0.18 0.81 -0.75 4.29 3.97 2kanA12 GLU 63 HB2 -0.09 0.05 0.06 -0.04 2.09 2.08 2kanA12 GLU 63 HB3 -0.12 -0.05 0.16 -0.04 1.99 1.95 2kanA12 GLU 63 HG2 -0.33 -0.06 -0.33 -0.04 2.34 1.58 2kanA12 GLU 63 HG3 -0.98 0.07 -0.09 -0.04 2.34 1.30 2kanA12 LEU 64 H -0.40 0.85 0.31 -0.55 8.37 8.57 2kanA12 LEU 64 HA -0.45 0.06 0.61 -0.75 4.35 3.81 2kanA12 LEU 64 HB2 -0.26 0.01 0.22 -0.04 1.64 1.57 2kanA12 LEU 64 HB3 -0.36 -0.04 0.07 -0.04 1.64 1.27 2kanA12 LEU 64 HG -0.24 0.09 -0.13 -0.04 1.64 1.32 2kanA12 LEU 64 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.54 2kanA12 LEU 64 HD23 -0.78 -0.00 -0.14 -0.04 0.89 -0.08 2kanA12 ALA 65 H -0.16 0.54 -0.11 -0.55 8.40 8.12 2kanA12 ALA 65 HA -0.10 0.15 0.47 -0.75 4.34 4.10 2kanA12 ALA 65 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 2kanA12 ASP 66 H -0.07 0.12 -0.03 -0.55 8.40 7.87 2kanA12 ASP 66 HA -0.15 0.09 0.62 -0.75 4.63 4.44 2kanA12 ASP 66 HB2 -0.11 0.02 0.16 -0.04 2.71 2.74 2kanA12 ASP 66 HB3 -1.01 -0.04 0.05 -0.04 2.70 1.66 2kanA12 ASP 67 H -0.03 0.29 0.24 -0.55 8.40 8.35 2kanA12 ASP 67 HA -0.05 0.11 0.27 -0.75 4.63 4.20 2kanA12 ASP 67 HB2 0.09 0.01 0.09 -0.04 2.71 2.86 2kanA12 ASP 67 HB3 0.02 -0.10 0.06 -0.04 2.70 2.65 2kanA12 TYR 68 H -0.31 0.07 -0.19 -0.55 8.29 7.31 2kanA12 TYR 68 HA 0.02 0.09 0.39 -0.75 4.56 4.31 2kanA12 TYR 68 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 2kanA12 TYR 68 HB3 0.01 0.02 0.07 -0.04 2.98 3.03 2kanA12 TYR 68 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.06 2kanA12 TYR 68 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 2kanA12 ARG 69 H -0.28 0.15 -0.50 -0.55 8.46 7.29 2kanA12 ARG 69 HA -0.04 0.18 0.77 -0.75 4.34 4.49 2kanA12 ARG 69 HB2 -0.13 0.07 0.03 -0.04 1.90 1.84 2kanA12 ARG 69 HB3 -0.30 0.09 0.02 -0.04 1.80 1.57 2kanA12 ARG 69 HG2 -0.10 0.03 0.02 -0.04 1.67 1.58 2kanA12 ARG 69 HG3 -0.32 -0.07 -0.07 -0.04 1.67 1.17 2kanA12 ARG 69 HD2 -0.46 0.02 -0.01 -0.04 3.22 2.73 2kanA12 ARG 69 HD3 -0.16 0.02 -0.00 -0.04 3.22 3.04 2kanA12 ASN 70 H -0.07 0.12 0.16 -0.55 8.53 8.19 2kanA12 ASN 70 HA 0.02 0.29 0.73 -0.75 4.76 5.05 2kanA12 ASN 70 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.81 2kanA12 ASN 70 HB3 -0.00 -0.01 -0.02 -0.04 2.79 2.71 2kanA12 ASN 70 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.97 2kanA12 ASN 70 HD22 0.01 0.03 0.01 -0.04 7.74 7.76 2kanA12 LEU 71 H 0.02 0.70 0.14 -0.55 8.37 8.69 2kanA12 LEU 71 HA 0.17 0.04 0.27 -0.75 4.35 4.07 2kanA12 LEU 71 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2kanA12 LEU 71 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.47 2kanA12 LEU 71 HG -0.01 0.22 -0.10 -0.04 1.64 1.72 2kanA12 LEU 71 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.75 2kanA12 LEU 71 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 2kanA12 ASN 72 H -0.01 0.26 -0.06 -0.55 8.53 8.18 2kanA12 ASN 72 HA -0.01 0.23 0.38 -0.75 4.76 4.61 2kanA12 ASN 72 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 2kanA12 ASN 72 HB3 -0.01 0.14 0.13 -0.04 2.79 3.01 2kanA12 ASN 72 HD21 -0.01 0.41 0.18 -0.04 7.03 7.57 2kanA12 ASN 72 HD22 -0.00 -0.04 0.00 -0.04 7.74 7.66 2kanA12 GLU 73 H -0.07 0.19 -0.44 -0.55 8.60 7.73 2kanA12 GLU 73 HA -0.08 0.08 0.40 -0.75 4.29 3.93 2kanA12 GLU 73 HB2 -0.43 0.19 0.11 -0.04 2.09 1.92 2kanA12 GLU 73 HB3 -0.30 0.01 0.04 -0.04 1.99 1.71 2kanA12 GLU 73 HG2 -0.10 0.04 0.04 -0.04 2.34 2.28 2kanA12 GLU 73 HG3 -0.09 -0.08 0.05 -0.04 2.34 2.18 2kanA12 TYR 74 H -0.03 0.31 -0.27 -0.55 8.29 7.75 2kanA12 TYR 74 HA 0.03 0.11 0.57 -0.75 4.56 4.52 2kanA12 TYR 74 HB2 -0.08 0.08 0.07 -0.04 3.06 3.09 2kanA12 TYR 74 HB3 0.09 -0.01 0.10 -0.04 2.98 3.11 2kanA12 TYR 74 HD2 -0.04 0.03 -0.03 -0.04 7.15 7.07 2kanA12 TYR 74 HE2 -0.08 -0.02 -0.14 -0.04 6.85 6.57 2kanA12 GLY 75 H 0.05 0.26 -0.68 -0.55 8.43 7.51 2kanA12 GLY 75 HA2 0.07 0.08 0.25 -0.51 4.01 3.90 2kanA12 GLY 75 HA3 0.16 0.10 0.61 -0.51 4.01 4.37 2kanA12 ILE 76 H -0.04 0.30 -0.10 -0.55 8.25 7.85 2kanA12 ILE 76 HA -0.44 0.04 0.37 -0.75 4.18 3.38 2kanA12 ILE 76 HB -0.18 -0.09 -0.09 -0.04 1.89 1.50 2kanA12 ILE 76 HG12 -1.80 0.02 -0.13 -0.04 1.49 -0.47 2kanA12 ILE 76 HG13 -0.28 0.02 -0.09 -0.04 1.21 0.82 2kanA12 ILE 76 HG23 -0.32 -0.00 -0.16 -0.04 0.93 0.41 2kanA12 ILE 76 HD13 -0.30 -0.03 -0.06 -0.04 0.88 0.45 2kanA12 THR 77 H -0.05 0.14 0.11 -0.55 8.28 7.93 2kanA12 THR 77 HA -0.01 0.14 0.71 -0.75 4.39 4.48 2kanA12 THR 77 HB 0.03 0.12 -0.22 -0.04 4.32 4.21 2kanA12 THR 77 HG23 0.09 0.09 -0.07 -0.04 1.22 1.29 2kanA12 GLU 78 H 0.05 0.15 0.11 -0.55 8.60 8.37 2kanA12 GLU 78 HA 0.08 0.00 0.53 -0.75 4.29 4.15 2kanA12 GLU 78 HB2 0.08 -0.02 0.17 -0.04 2.09 2.27 2kanA12 GLU 78 HB3 0.10 0.06 0.14 -0.04 1.99 2.25 2kanA12 GLU 78 HG2 0.22 0.10 -0.14 -0.04 2.34 2.49 2kanA12 GLU 78 HG3 0.25 -0.15 0.22 -0.04 2.34 2.63 2kanA12 PHE 79 H 0.17 0.69 0.31 -0.55 8.34 8.96 2kanA12 PHE 79 HA 0.04 0.07 0.35 -0.75 4.62 4.32 2kanA12 PHE 79 HB2 0.04 -0.09 -0.29 -0.04 3.15 2.77 2kanA12 PHE 79 HB3 0.04 0.12 0.15 -0.04 3.06 3.33 2kanA12 PHE 79 HD2 0.02 -0.01 0.05 -0.04 7.28 7.31 2kanA12 PHE 79 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2kanA12 PHE 79 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2kanA12 SER 80 H 0.09 0.18 -0.51 -0.55 8.46 7.67 2kanA12 SER 80 HA 0.19 0.09 0.64 -0.75 4.49 4.66 2kanA12 SER 80 HB2 -0.04 0.10 0.09 -0.04 3.95 4.06 2kanA12 SER 80 HB3 0.14 0.03 -0.04 -0.04 3.93 4.02 2kanA12 GLU 81 H 0.12 0.14 0.20 -0.55 8.60 8.52 2kanA12 GLU 81 HA -0.08 0.14 0.71 -0.75 4.29 4.32 2kanA12 GLU 81 HB2 -0.07 0.04 0.10 -0.04 2.09 2.13 2kanA12 GLU 81 HB3 -0.01 -0.06 0.19 -0.04 1.99 2.07 2kanA12 GLU 81 HG2 -0.06 -0.01 -0.25 -0.04 2.34 1.98 2kanA12 GLU 81 HG3 -0.10 0.04 -0.04 -0.04 2.34 2.20 2kanA12 ILE 82 H -0.07 0.98 0.41 -0.55 8.25 9.02 2kanA12 ILE 82 HA 0.05 0.25 1.02 -0.75 4.18 4.74 2kanA12 ILE 82 HB -0.11 -0.03 0.07 -0.04 1.89 1.78 2kanA12 ILE 82 HG12 -0.05 0.06 -0.23 -0.04 1.49 1.23 2kanA12 ILE 82 HG13 -0.08 -0.05 -0.15 -0.04 1.21 0.89 2kanA12 ILE 82 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.57 2kanA12 ILE 82 HD13 -0.03 0.03 -0.25 -0.04 0.88 0.59 2kanA12 VAL 83 H 0.03 0.75 0.34 -0.55 8.24 8.81 2kanA12 VAL 83 HA -0.19 0.14 0.91 -0.75 4.13 4.23 2kanA12 VAL 83 HB 0.06 -0.05 0.12 -0.04 2.12 2.20 2kanA12 VAL 83 HG13 -0.52 0.01 -0.15 -0.04 0.97 0.27 2kanA12 VAL 83 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 2kanA12 VAL 84 H -0.36 0.80 0.36 -0.55 8.24 8.48 2kanA12 VAL 84 HA -0.15 0.24 0.85 -0.75 4.13 4.32 2kanA12 VAL 84 HB -0.94 0.04 0.21 -0.04 2.12 1.38 2kanA12 VAL 84 HG13 -0.56 -0.02 -0.25 -0.04 0.97 0.10 2kanA12 VAL 84 HG23 -0.55 -0.01 -0.19 -0.04 0.95 0.16 2kanA12 PHE 85 H 0.23 0.63 0.26 -0.55 8.34 8.90 2kanA12 PHE 85 HA -0.03 0.12 0.91 -0.75 4.62 4.86 2kanA12 PHE 85 HB2 0.17 0.01 0.08 -0.04 3.15 3.37 2kanA12 PHE 85 HB3 -0.01 0.03 -0.10 -0.04 3.06 2.94 2kanA12 PHE 85 HD2 -0.26 0.03 -0.08 -0.04 7.28 6.93 2kanA12 PHE 85 HE2 -0.20 -0.01 -0.08 -0.04 7.38 7.05 2kanA12 PHE 85 HZ -0.15 -0.01 -0.08 -0.04 7.32 7.05 2kanA12 LEU 86 H 0.11 0.18 0.11 -0.55 8.37 8.23 2kanA12 LEU 86 HA 0.10 0.16 0.72 -0.75 4.35 4.57 2kanA12 LEU 86 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 2kanA12 LEU 86 HB3 0.09 0.09 -0.11 -0.04 1.64 1.67 2kanA12 LEU 86 HG 0.08 0.03 0.02 -0.04 1.64 1.72 2kanA12 LEU 86 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 2kanA12 LEU 86 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.70 2kanA12 LYS 87 H 0.09 0.81 0.36 -0.55 8.42 9.13 2kanA12 LYS 87 HA 0.07 0.07 0.51 -0.75 4.32 4.21 2kanA12 LYS 87 HB2 0.05 0.05 0.17 -0.04 1.87 2.10 2kanA12 LYS 87 HB3 0.04 -0.06 0.08 -0.04 1.79 1.81 2kanA12 LYS 87 HG2 0.09 0.13 0.07 -0.04 1.46 1.71 2kanA12 LYS 87 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 2kanA12 LYS 87 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2kanA12 LYS 87 HD3 0.08 0.01 -0.13 -0.04 1.68 1.59 2kanA12 LYS 87 HE2 0.22 0.07 -0.10 -0.04 2.99 3.14 2kanA12 LYS 87 HE3 0.11 -0.02 -0.05 -0.04 2.99 2.99 2kanA12 SER 88 H 0.06 0.15 -0.09 -0.55 8.46 8.04 2kanA12 SER 88 HA 0.04 0.14 0.93 -0.75 4.49 4.84 2kanA12 SER 88 HB2 0.05 -0.00 0.12 -0.04 3.95 4.08 2kanA12 SER 88 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 2kanA12 ILE 89 H 0.04 0.20 0.03 -0.55 8.25 7.97 2kanA12 ILE 89 HA 0.05 0.16 0.53 -0.75 4.18 4.17 2kanA12 ILE 89 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 2kanA12 ILE 89 HG12 0.03 0.01 0.06 -0.04 1.49 1.55 2kanA12 ILE 89 HG13 0.03 0.00 -0.18 -0.04 1.21 1.03 2kanA12 ILE 89 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 2kanA12 ILE 89 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2kanA12 ASN 90 H 0.03 -0.02 -0.10 -0.55 8.53 7.90 2kanA12 ASN 90 HA 0.02 0.07 0.55 -0.75 4.76 4.64 2kanA12 ASN 90 HB2 0.02 -0.03 0.09 -0.04 2.88 2.91 2kanA12 ASN 90 HB3 0.02 -0.03 0.12 -0.04 2.79 2.86 2kanA12 ASN 90 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 2kanA12 ASN 90 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 2kanA12 ARG 91 H 0.02 0.14 0.24 -0.55 8.46 8.31 2kanA12 ARG 91 HA 0.03 0.08 0.55 -0.75 4.34 4.24 2kanA12 ARG 91 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 2kanA12 ARG 91 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 2kanA12 ARG 91 HG2 0.02 -0.00 0.15 -0.04 1.67 1.79 2kanA12 ARG 91 HG3 0.01 0.02 -0.04 -0.04 1.67 1.63 2kanA12 ARG 91 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2kanA12 ARG 91 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2kanA12 ALA 92 H 0.02 0.08 0.10 -0.55 8.40 8.05 2kanA12 ALA 92 HA 0.01 0.15 0.67 -0.75 4.34 4.42 2kanA12 ALA 92 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 2kanA12 LYS 93 H 0.01 0.12 0.14 -0.55 8.42 8.14 2kanA12 LYS 93 HA 0.00 0.19 0.80 -0.75 4.32 4.56 2kanA12 LYS 93 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 2kanA12 LYS 93 HB3 0.00 -0.02 0.09 -0.04 1.79 1.83 2kanA12 LYS 93 HG2 0.00 -0.05 -0.16 -0.04 1.46 1.22 2kanA12 LYS 93 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2kanA12 LYS 93 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2kanA12 LYS 93 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 2kanA12 LYS 93 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2kanA12 LYS 93 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2kanA12 ASP 94 H 0.00 0.23 0.05 -0.55 8.40 8.13 2kanA12 ASP 94 HA -0.00 0.27 0.74 -0.75 4.63 4.89 2kanA12 ASP 94 HB2 -0.00 0.04 -0.14 -0.04 2.71 2.57 2kanA12 ASP 94 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71