============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 -64.914 -36.614 70.252 -99.200 -91.000 HIS 25 0.900 -48.095 -39.974 79.911 -99.200 -91.000 TYR 26 0.840 -47.073 -34.298 75.872 -99.200 -91.000 PHE 36 1.000 -40.769 -32.952 70.096 -99.200 -91.000 PHE 46 1.000 -49.474 -29.354 78.427 -99.200 -91.000 PHE 48 1.000 -54.466 -28.993 75.171 -99.200 -91.000 TRP 59 1.040 -49.925 -31.461 71.459 -99.200 -91.000 TRP6 59 1.020 -50.203 -31.611 73.758 -99.200 -91.000 TYR 80 0.840 -52.435 -28.105 61.077 -99.200 -91.000 TYR 82 0.840 -43.135 -26.364 68.752 -99.200 -91.000 HIS 87 0.900 -34.744 -22.624 72.039 -99.200 -91.000 HIS 94 0.900 -38.526 -25.395 57.291 -99.200 -91.000 PHE 99 1.000 -46.256 -33.505 70.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fktA1 GLY 1 HA2 -0.22 -0.04 0.17 -0.51 4.01 3.41 1fktA1 GLY 1 HA3 -0.64 -0.20 0.14 -0.51 4.01 2.80 1fktA1 VAL 2 H -1.39 0.05 0.11 -0.55 8.24 6.46 1fktA1 VAL 2 HA -0.09 0.26 0.76 -0.75 4.13 4.30 1fktA1 VAL 2 HB 0.10 -0.21 0.20 -0.04 2.12 2.18 1fktA1 VAL 2 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1fktA1 VAL 2 HG23 0.05 0.09 0.04 -0.04 0.95 1.09 1fktA1 GLN 3 H -0.02 0.54 0.48 -0.55 8.47 8.92 1fktA1 GLN 3 HA -0.03 0.16 0.77 -0.75 4.36 4.51 1fktA1 GLN 3 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.14 1fktA1 GLN 3 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1fktA1 GLN 3 HG2 -0.04 0.05 -0.07 -0.04 2.40 2.30 1fktA1 GLN 3 HG3 -0.06 0.11 -0.30 -0.04 2.39 2.11 1fktA1 GLN 3 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1fktA1 GLN 3 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1fktA1 VAL 4 H -0.00 0.23 0.10 -0.55 8.24 8.02 1fktA1 VAL 4 HA 0.01 0.11 0.92 -0.75 4.13 4.42 1fktA1 VAL 4 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1fktA1 VAL 4 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1fktA1 VAL 4 HG23 0.02 0.02 -0.23 -0.04 0.95 0.71 1fktA1 GLU 5 H 0.02 0.47 0.09 -0.55 8.60 8.63 1fktA1 GLU 5 HA 0.01 0.15 0.91 -0.75 4.29 4.60 1fktA1 GLU 5 HB2 0.02 0.12 0.31 -0.04 2.09 2.49 1fktA1 GLU 5 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1fktA1 GLU 5 HG2 0.01 0.03 -0.08 -0.04 2.34 2.25 1fktA1 GLU 5 HG3 0.01 -0.11 -0.21 -0.04 2.34 1.98 1fktA1 THR 6 H 0.01 0.21 -0.03 -0.55 8.28 7.93 1fktA1 THR 6 HA 0.01 0.01 0.62 -0.75 4.39 4.27 1fktA1 THR 6 HB 0.01 0.01 -0.03 -0.04 4.32 4.27 1fktA1 THR 6 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 1fktA1 ILE 7 H -0.00 0.61 0.34 -0.55 8.25 8.65 1fktA1 ILE 7 HA 0.00 0.15 0.82 -0.75 4.18 4.40 1fktA1 ILE 7 HB -0.00 -0.04 0.08 -0.04 1.89 1.88 1fktA1 ILE 7 HG12 0.01 0.05 -0.15 -0.04 1.49 1.36 1fktA1 ILE 7 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 1fktA1 ILE 7 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1fktA1 ILE 7 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1fktA1 SER 8 H -0.01 0.28 0.28 -0.55 8.46 8.47 1fktA1 SER 8 HA -0.01 0.21 0.97 -0.75 4.49 4.91 1fktA1 SER 8 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 1fktA1 SER 8 HB3 -0.02 -0.03 0.26 -0.04 3.93 4.10 1fktA1 PRO 9 HA -0.01 -0.00 0.62 -0.51 4.44 4.53 1fktA1 PRO 9 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.30 1fktA1 PRO 9 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1fktA1 PRO 9 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1fktA1 PRO 9 HG3 0.00 0.01 -0.02 -0.04 2.03 1.98 1fktA1 PRO 9 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1fktA1 PRO 9 HD3 -0.00 0.34 -0.03 -0.04 3.65 3.91 1fktA1 GLY 10 H -0.05 0.04 0.06 -0.55 8.43 7.93 1fktA1 GLY 10 HA2 -0.06 0.39 0.44 -0.51 4.01 4.27 1fktA1 GLY 10 HA3 -0.13 -0.03 -0.15 -0.51 4.01 3.19 1fktA1 ASP 11 H -0.10 0.44 0.11 -0.55 8.40 8.31 1fktA1 ASP 11 HA -0.04 0.09 0.34 -0.75 4.63 4.28 1fktA1 ASP 11 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 1fktA1 ASP 11 HB3 -0.06 0.15 0.21 -0.04 2.70 2.95 1fktA1 GLY 12 H -0.16 0.00 -0.35 -0.55 8.43 7.37 1fktA1 GLY 12 HA2 0.06 0.01 0.21 -0.51 4.01 3.78 1fktA1 GLY 12 HA3 0.05 0.25 0.75 -0.51 4.01 4.55 1fktA1 ARG 13 H -0.00 -0.10 -0.13 -0.55 8.46 7.68 1fktA1 ARG 13 HA 0.34 0.24 0.80 -0.75 4.34 4.97 1fktA1 ARG 13 HB2 0.06 -0.04 -0.04 -0.04 1.90 1.84 1fktA1 ARG 13 HB3 0.09 0.01 0.04 -0.04 1.80 1.90 1fktA1 ARG 13 HG2 0.08 0.04 -0.08 -0.04 1.67 1.67 1fktA1 ARG 13 HG3 0.08 -0.02 -0.62 -0.04 1.67 1.07 1fktA1 ARG 13 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1fktA1 ARG 13 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 1fktA1 THR 14 H -0.10 -0.13 0.10 -0.55 8.28 7.60 1fktA1 THR 14 HA 0.11 0.25 0.98 -0.75 4.39 4.97 1fktA1 THR 14 HB -0.10 -0.07 0.24 -0.04 4.32 4.35 1fktA1 THR 14 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 1fktA1 PHE 15 H 0.28 0.29 0.20 -0.55 8.34 8.56 1fktA1 PHE 15 HA -0.02 0.13 0.89 -0.75 4.62 4.87 1fktA1 PHE 15 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.07 1fktA1 PHE 15 HB3 -0.01 0.27 0.15 -0.04 3.06 3.42 1fktA1 PHE 15 HD2 -0.00 0.21 -0.52 -0.04 7.28 6.92 1fktA1 PHE 15 HE2 -0.00 0.07 -0.57 -0.04 7.38 6.84 1fktA1 PHE 15 HZ -0.00 0.04 -0.22 -0.04 7.32 7.09 1fktA1 PRO 16 HA 0.00 0.00 0.41 -0.51 4.44 4.35 1fktA1 PRO 16 HB2 0.01 0.00 -0.07 -0.04 2.28 2.19 1fktA1 PRO 16 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.86 1fktA1 PRO 16 HG2 0.01 0.06 -0.10 -0.04 2.03 1.96 1fktA1 PRO 16 HG3 -0.03 -0.04 -0.04 -0.04 2.03 1.87 1fktA1 PRO 16 HD2 0.17 0.24 0.27 -0.04 3.68 4.32 1fktA1 PRO 16 HD3 0.07 0.26 0.27 -0.04 3.65 4.22 1fktA1 LYS 17 H -0.01 0.12 0.20 -0.55 8.42 8.17 1fktA1 LYS 17 HA 0.02 0.23 0.82 -0.75 4.32 4.63 1fktA1 LYS 17 HB2 -0.00 -0.05 -0.06 -0.04 1.87 1.72 1fktA1 LYS 17 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1fktA1 LYS 17 HG2 0.03 0.14 -0.15 -0.04 1.46 1.44 1fktA1 LYS 17 HG3 0.03 0.02 -0.35 -0.04 1.46 1.12 1fktA1 LYS 17 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1fktA1 LYS 17 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1fktA1 LYS 17 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1fktA1 LYS 17 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 1fktA1 ARG 18 H 0.00 0.19 0.12 -0.55 8.46 8.23 1fktA1 ARG 18 HA 0.00 0.09 0.52 -0.75 4.34 4.21 1fktA1 ARG 18 HB2 0.00 0.00 0.23 -0.04 1.90 2.10 1fktA1 ARG 18 HB3 0.00 0.05 0.08 -0.04 1.80 1.90 1fktA1 ARG 18 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 1fktA1 ARG 18 HG3 0.01 -0.03 0.07 -0.04 1.67 1.67 1fktA1 ARG 18 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 1fktA1 ARG 18 HD3 0.00 0.01 0.06 -0.04 3.22 3.24 1fktA1 GLY 19 H -0.01 0.22 0.41 -0.55 8.43 8.50 1fktA1 GLY 19 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 1fktA1 GLY 19 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 1fktA1 GLN 20 H -0.03 0.42 0.17 -0.55 8.47 8.49 1fktA1 GLN 20 HA -0.04 0.18 0.85 -0.75 4.36 4.60 1fktA1 GLN 20 HB2 -0.05 -0.09 0.14 -0.04 2.15 2.12 1fktA1 GLN 20 HB3 -0.05 0.00 0.19 -0.04 2.02 2.12 1fktA1 GLN 20 HG2 -0.02 -0.02 -0.24 -0.04 2.40 2.09 1fktA1 GLN 20 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 1fktA1 GLN 20 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 1fktA1 GLN 20 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.52 1fktA1 THR 21 H -0.07 -0.02 0.29 -0.55 8.28 7.93 1fktA1 THR 21 HA -0.17 0.30 1.03 -0.75 4.39 4.79 1fktA1 THR 21 HB -0.09 -0.16 0.06 -0.04 4.32 4.09 1fktA1 THR 21 HG23 -0.11 0.01 -0.04 -0.04 1.22 1.04 1fktA1 CYS 22 H -0.39 0.59 0.45 -0.55 8.50 8.61 1fktA1 CYS 22 HA -0.16 0.19 0.95 -0.75 4.58 4.81 1fktA1 CYS 22 HB2 -0.93 -0.09 -0.04 -0.04 2.97 1.88 1fktA1 CYS 22 HB3 -0.22 0.06 -0.06 -0.04 2.97 2.71 1fktA1 VAL 23 H -0.05 0.54 0.29 -0.55 8.24 8.48 1fktA1 VAL 23 HA 0.03 0.30 0.98 -0.75 4.13 4.68 1fktA1 VAL 23 HB -0.00 -0.09 0.14 -0.04 2.12 2.13 1fktA1 VAL 23 HG13 0.03 0.03 -0.14 -0.04 0.97 0.84 1fktA1 VAL 23 HG23 -0.04 -0.02 -0.42 -0.04 0.95 0.43 1fktA1 VAL 24 H 0.23 0.80 0.21 -0.55 8.24 8.93 1fktA1 VAL 24 HA 0.13 0.22 1.12 -0.75 4.13 4.85 1fktA1 VAL 24 HB 0.09 0.02 -0.07 -0.04 2.12 2.12 1fktA1 VAL 24 HG13 0.11 -0.03 -0.30 -0.04 0.97 0.71 1fktA1 VAL 24 HG23 0.60 -0.02 -0.23 -0.04 0.95 1.26 1fktA1 HIS 25 H 0.22 0.61 0.38 -0.55 8.41 9.07 1fktA1 HIS 25 HA 0.11 0.07 0.98 -0.75 4.63 5.04 1fktA1 HIS 25 HB2 0.05 0.02 0.06 -0.04 3.26 3.35 1fktA1 HIS 25 HB3 0.05 -0.02 0.15 -0.04 3.20 3.33 1fktA1 HIS 25 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 1fktA1 HIS 25 HE1 -0.06 -0.08 -0.05 -0.04 7.75 7.52 1fktA1 TYR 26 H -0.08 0.14 0.26 -0.55 8.29 8.05 1fktA1 TYR 26 HA 0.17 0.47 0.99 -0.75 4.56 5.43 1fktA1 TYR 26 HB2 0.32 0.02 -0.14 -0.04 3.06 3.22 1fktA1 TYR 26 HB3 0.12 -0.04 -0.24 -0.04 2.98 2.78 1fktA1 TYR 26 HD2 0.35 0.05 -0.47 -0.04 7.15 7.04 1fktA1 TYR 26 HE2 0.23 -0.01 -0.29 -0.04 6.85 6.74 1fktA1 THR 27 H 0.30 0.56 0.32 -0.55 8.28 8.92 1fktA1 THR 27 HA 0.02 0.07 0.99 -0.75 4.39 4.71 1fktA1 THR 27 HB 0.05 -0.06 0.17 -0.04 4.32 4.44 1fktA1 THR 27 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1fktA1 GLY 28 H -0.11 0.29 0.21 -0.55 8.43 8.27 1fktA1 GLY 28 HA2 -0.78 0.35 1.18 -0.51 4.01 4.25 1fktA1 GLY 28 HA3 -1.04 -0.05 0.55 -0.51 4.01 2.95 1fktA1 MET 29 H -0.04 0.72 0.35 -0.55 8.47 8.96 1fktA1 MET 29 HA 0.20 0.18 1.01 -0.75 4.52 5.15 1fktA1 MET 29 HB2 0.03 -0.07 -0.18 -0.04 2.15 1.89 1fktA1 MET 29 HB3 0.04 0.01 -0.10 -0.04 2.03 1.94 1fktA1 MET 29 HG2 0.05 0.22 -0.12 -0.04 2.63 2.74 1fktA1 MET 29 HG3 0.06 -0.07 -0.31 -0.04 2.56 2.19 1fktA1 MET 29 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.95 1fktA1 LEU 30 H 0.09 0.48 0.30 -0.55 8.37 8.69 1fktA1 LEU 30 HA -0.04 0.23 1.00 -0.75 4.35 4.78 1fktA1 LEU 30 HB2 -0.02 -0.29 0.18 -0.04 1.64 1.46 1fktA1 LEU 30 HB3 -0.09 0.04 0.15 -0.04 1.64 1.70 1fktA1 LEU 30 HG 0.04 0.06 -0.05 -0.04 1.64 1.64 1fktA1 LEU 30 HD13 -0.09 0.01 0.00 -0.04 0.93 0.81 1fktA1 LEU 30 HD23 -0.87 0.03 -0.05 -0.04 0.89 -0.04 1fktA1 GLU 31 H -0.01 0.30 0.14 -0.55 8.60 8.48 1fktA1 GLU 31 HA 0.01 0.06 0.30 -0.75 4.29 3.91 1fktA1 GLU 31 HB2 -0.00 -0.08 0.11 -0.04 2.09 2.08 1fktA1 GLU 31 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1fktA1 GLU 31 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1fktA1 GLU 31 HG3 -0.01 0.13 0.18 -0.04 2.34 2.60 1fktA1 ASP 32 H -0.00 -0.02 -0.20 -0.55 8.40 7.63 1fktA1 ASP 32 HA 0.01 0.20 0.74 -0.75 4.63 4.83 1fktA1 ASP 32 HB2 0.00 0.02 0.19 -0.04 2.71 2.88 1fktA1 ASP 32 HB3 0.00 0.02 -0.11 -0.04 2.70 2.57 1fktA1 GLY 33 H 0.01 0.18 -0.08 -0.55 8.43 8.00 1fktA1 GLY 33 HA2 0.01 0.25 1.03 -0.51 4.01 4.79 1fktA1 GLY 33 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 1fktA1 LYS 34 H 0.03 0.10 0.23 -0.55 8.42 8.22 1fktA1 LYS 34 HA 0.04 0.16 0.56 -0.75 4.32 4.33 1fktA1 LYS 34 HB2 0.04 -0.11 0.23 -0.04 1.87 1.99 1fktA1 LYS 34 HB3 0.03 0.17 -0.12 -0.04 1.79 1.83 1fktA1 LYS 34 HG2 0.07 0.07 -0.25 -0.04 1.46 1.31 1fktA1 LYS 34 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 1fktA1 LYS 34 HD2 0.02 0.04 -0.22 -0.04 1.69 1.49 1fktA1 LYS 34 HD3 0.02 -0.17 -0.05 -0.04 1.68 1.44 1fktA1 LYS 34 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1fktA1 LYS 34 HE3 0.02 0.09 -0.02 -0.04 2.99 3.05 1fktA1 LYS 35 H 0.05 0.18 0.21 -0.55 8.42 8.31 1fktA1 LYS 35 HA 0.12 0.20 0.96 -0.75 4.32 4.84 1fktA1 LYS 35 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.76 1fktA1 LYS 35 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1fktA1 LYS 35 HG2 0.02 -0.02 0.16 -0.04 1.46 1.58 1fktA1 LYS 35 HG3 0.03 0.05 0.11 -0.04 1.46 1.61 1fktA1 LYS 35 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1fktA1 LYS 35 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1fktA1 LYS 35 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1fktA1 LYS 35 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1fktA1 PHE 36 H 0.02 0.45 0.34 -0.55 8.34 8.59 1fktA1 PHE 36 HA -0.00 0.19 0.84 -0.75 4.62 4.89 1fktA1 PHE 36 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 1fktA1 PHE 36 HB3 -0.00 0.07 -0.07 -0.04 3.06 3.01 1fktA1 PHE 36 HD2 -0.01 0.00 -0.16 -0.04 7.28 7.07 1fktA1 PHE 36 HE2 0.04 0.06 -0.20 -0.04 7.38 7.25 1fktA1 PHE 36 HZ -0.13 -0.07 -0.06 -0.04 7.32 7.03 1fktA1 ASP 37 H -1.34 0.19 0.22 -0.55 8.40 6.93 1fktA1 ASP 37 HA -0.22 0.21 0.83 -0.75 4.63 4.70 1fktA1 ASP 37 HB2 -1.83 -0.02 0.11 -0.04 2.71 0.93 1fktA1 ASP 37 HB3 -0.10 -0.04 0.12 -0.04 2.70 2.64 1fktA1 SER 38 H -0.10 0.30 0.08 -0.55 8.46 8.19 1fktA1 SER 38 HA -0.17 0.17 1.00 -0.75 4.49 4.74 1fktA1 SER 38 HB2 -0.08 0.01 0.01 -0.04 3.95 3.85 1fktA1 SER 38 HB3 -0.07 0.06 0.09 -0.04 3.93 3.96 1fktA1 SER 39 H -0.44 0.67 0.24 -0.55 8.46 8.38 1fktA1 SER 39 HA -0.27 0.17 0.83 -0.75 4.49 4.47 1fktA1 SER 39 HB2 -0.31 -0.04 0.32 -0.04 3.95 3.88 1fktA1 SER 39 HB3 -0.96 0.04 0.12 -0.04 3.93 3.08 1fktA1 ARG 40 H -0.12 0.33 -0.21 -0.55 8.46 7.91 1fktA1 ARG 40 HA -0.06 0.25 0.78 -0.75 4.34 4.55 1fktA1 ARG 40 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 1fktA1 ARG 40 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.76 1fktA1 ARG 40 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1fktA1 ARG 40 HG3 -0.03 0.00 0.00 -0.04 1.67 1.60 1fktA1 ARG 40 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 1fktA1 ARG 40 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1fktA1 ASP 41 H -0.15 0.23 -0.93 -0.55 8.40 7.01 1fktA1 ASP 41 HA -0.02 0.04 0.38 -0.75 4.63 4.28 1fktA1 ASP 41 HB2 -0.04 -0.01 -0.30 -0.04 2.71 2.31 1fktA1 ASP 41 HB3 0.00 0.08 -0.13 -0.04 2.70 2.61 1fktA1 ARG 42 H -0.01 0.23 0.24 -0.55 8.46 8.36 1fktA1 ARG 42 HA 0.00 0.07 0.31 -0.75 4.34 3.96 1fktA1 ARG 42 HB2 0.00 -0.14 0.13 -0.04 1.90 1.84 1fktA1 ARG 42 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 1fktA1 ARG 42 HG2 0.00 -0.00 0.06 -0.04 1.67 1.69 1fktA1 ARG 42 HG3 0.00 0.03 0.07 -0.04 1.67 1.72 1fktA1 ARG 42 HD2 -0.00 -0.08 0.15 -0.04 3.22 3.25 1fktA1 ARG 42 HD3 -0.00 0.00 0.08 -0.04 3.22 3.26 1fktA1 ASN 43 H 0.00 0.02 -0.11 -0.55 8.53 7.90 1fktA1 ASN 43 HA 0.01 0.22 0.85 -0.75 4.76 5.09 1fktA1 ASN 43 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 1fktA1 ASN 43 HB3 0.01 0.02 0.17 -0.04 2.79 2.95 1fktA1 ASN 43 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 1fktA1 ASN 43 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 1fktA1 LYS 44 H -0.00 0.20 -0.35 -0.55 8.42 7.71 1fktA1 LYS 44 HA 0.01 0.15 0.60 -0.75 4.32 4.32 1fktA1 LYS 44 HB2 0.01 -0.12 0.02 -0.04 1.87 1.74 1fktA1 LYS 44 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1fktA1 LYS 44 HG2 0.00 0.17 0.07 -0.04 1.46 1.66 1fktA1 LYS 44 HG3 0.00 -0.17 -0.58 -0.04 1.46 0.68 1fktA1 LYS 44 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1fktA1 LYS 44 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.62 1fktA1 LYS 44 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1fktA1 LYS 44 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1fktA1 PRO 45 HA -0.03 -0.11 0.49 -0.51 4.44 4.28 1fktA1 PRO 45 HB2 0.06 -0.00 -0.12 -0.04 2.28 2.18 1fktA1 PRO 45 HB3 -0.00 0.10 0.18 -0.04 2.02 2.25 1fktA1 PRO 45 HG2 0.04 0.01 -0.00 -0.04 2.03 2.04 1fktA1 PRO 45 HG3 -0.18 0.05 0.11 -0.04 2.03 1.96 1fktA1 PRO 45 HD2 0.02 0.11 0.05 -0.04 3.68 3.81 1fktA1 PRO 45 HD3 -0.01 0.20 -0.02 -0.04 3.65 3.77 1fktA1 PHE 46 H 0.25 0.01 0.30 -0.55 8.34 8.35 1fktA1 PHE 46 HA 0.15 0.05 0.41 -0.75 4.62 4.48 1fktA1 PHE 46 HB2 0.34 -0.05 0.16 -0.04 3.15 3.56 1fktA1 PHE 46 HB3 0.61 0.01 0.09 -0.04 3.06 3.73 1fktA1 PHE 46 HD2 0.48 -0.04 -0.11 -0.04 7.28 7.58 1fktA1 PHE 46 HE2 -0.01 -0.06 -0.10 -0.04 7.38 7.17 1fktA1 PHE 46 HZ -0.08 0.02 -0.04 -0.04 7.32 7.19 1fktA1 LYS 47 H -1.06 0.24 0.29 -0.55 8.42 7.34 1fktA1 LYS 47 HA -0.05 0.24 0.91 -0.75 4.32 4.66 1fktA1 LYS 47 HB2 -0.18 -0.07 0.02 -0.04 1.87 1.60 1fktA1 LYS 47 HB3 -0.13 0.01 0.17 -0.04 1.79 1.79 1fktA1 LYS 47 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1fktA1 LYS 47 HG3 -0.06 0.12 -0.36 -0.04 1.46 1.11 1fktA1 LYS 47 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 1fktA1 LYS 47 HD3 -0.06 -0.09 -0.09 -0.04 1.68 1.41 1fktA1 LYS 47 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1fktA1 LYS 47 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 1fktA1 PHE 48 H -0.25 0.39 0.38 -0.55 8.34 8.31 1fktA1 PHE 48 HA -0.12 0.14 0.52 -0.75 4.62 4.40 1fktA1 PHE 48 HB2 0.09 -0.09 0.09 -0.04 3.15 3.20 1fktA1 PHE 48 HB3 0.07 0.15 -0.18 -0.04 3.06 3.06 1fktA1 PHE 48 HD2 0.30 0.06 -0.28 -0.04 7.28 7.31 1fktA1 PHE 48 HE2 0.19 0.01 -0.24 -0.04 7.38 7.29 1fktA1 PHE 48 HZ 0.12 0.07 -0.27 -0.04 7.32 7.20 1fktA1 MET 49 H 0.21 0.15 0.17 -0.55 8.47 8.45 1fktA1 MET 49 HA -0.13 0.31 0.99 -0.75 4.52 4.94 1fktA1 MET 49 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.04 1fktA1 MET 49 HB3 0.05 -0.09 0.00 -0.04 2.03 1.95 1fktA1 MET 49 HG2 0.01 0.05 -0.17 -0.04 2.63 2.48 1fktA1 MET 49 HG3 -0.03 0.25 0.03 -0.04 2.56 2.77 1fktA1 MET 49 HE3 -0.02 0.02 -0.18 -0.04 2.10 1.87 1fktA1 LEU 50 H -0.04 0.40 0.22 -0.55 8.37 8.40 1fktA1 LEU 50 HA 0.16 0.02 0.72 -0.75 4.35 4.50 1fktA1 LEU 50 HB2 0.01 0.05 -0.01 -0.04 1.64 1.64 1fktA1 LEU 50 HB3 0.00 0.04 0.10 -0.04 1.64 1.75 1fktA1 LEU 50 HG 0.04 -0.02 -0.29 -0.04 1.64 1.33 1fktA1 LEU 50 HD13 0.11 -0.03 0.02 -0.04 0.93 0.99 1fktA1 LEU 50 HD23 0.03 0.01 -0.22 -0.04 0.89 0.68 1fktA1 GLY 51 H 0.09 0.09 0.22 -0.55 8.43 8.29 1fktA1 GLY 51 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1fktA1 GLY 51 HA3 0.03 0.23 0.75 -0.51 4.01 4.51 1fktA1 LYS 52 H 0.08 0.05 -0.08 -0.55 8.42 7.91 1fktA1 LYS 52 HA 0.03 0.28 0.79 -0.75 4.32 4.67 1fktA1 LYS 52 HB2 0.04 0.05 -0.23 -0.04 1.87 1.69 1fktA1 LYS 52 HB3 0.07 -0.05 -0.08 -0.04 1.79 1.69 1fktA1 LYS 52 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1fktA1 LYS 52 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1fktA1 LYS 52 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1fktA1 LYS 52 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 1fktA1 LYS 52 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1fktA1 LYS 52 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1fktA1 GLN 53 H 0.06 -0.10 0.03 -0.55 8.47 7.91 1fktA1 GLN 53 HA 0.02 -0.04 0.35 -0.75 4.36 3.94 1fktA1 GLN 53 HB2 -0.00 0.15 0.00 -0.04 2.15 2.26 1fktA1 GLN 53 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1fktA1 GLN 53 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.28 1fktA1 GLN 53 HG3 0.01 0.01 -0.32 -0.04 2.39 2.05 1fktA1 GLN 53 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 1fktA1 GLN 53 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.63 1fktA1 GLU 54 H 0.10 0.02 -0.12 -0.55 8.60 8.06 1fktA1 GLU 54 HA 0.02 0.23 0.68 -0.75 4.29 4.47 1fktA1 GLU 54 HB2 0.19 -0.09 0.03 -0.04 2.09 2.18 1fktA1 GLU 54 HB3 0.10 0.05 0.16 -0.04 1.99 2.25 1fktA1 GLU 54 HG2 0.06 0.17 -0.05 -0.04 2.34 2.48 1fktA1 GLU 54 HG3 0.12 -0.12 -0.10 -0.04 2.34 2.20 1fktA1 VAL 55 H -0.07 -0.05 -0.23 -0.55 8.24 7.34 1fktA1 VAL 55 HA -0.37 0.24 0.73 -0.75 4.13 3.97 1fktA1 VAL 55 HB -0.80 -0.07 0.06 -0.04 2.12 1.27 1fktA1 VAL 55 HG13 -0.57 0.01 -0.28 -0.04 0.97 0.09 1fktA1 VAL 55 HG23 -0.34 -0.01 -0.14 -0.04 0.95 0.42 1fktA1 ILE 56 H -0.57 0.08 0.08 -0.55 8.25 7.29 1fktA1 ILE 56 HA -0.21 0.25 0.58 -0.75 4.18 4.05 1fktA1 ILE 56 HB -0.32 0.21 0.20 -0.04 1.89 1.93 1fktA1 ILE 56 HG12 -0.71 0.02 0.04 -0.04 1.49 0.81 1fktA1 ILE 56 HG13 -0.29 -0.28 -0.11 -0.04 1.21 0.48 1fktA1 ILE 56 HG23 -0.74 0.02 -0.10 -0.04 0.93 0.07 1fktA1 ILE 56 HD13 -0.32 0.05 -0.03 -0.04 0.88 0.54 1fktA1 ARG 57 H -0.16 0.30 0.17 -0.55 8.46 8.22 1fktA1 ARG 57 HA -0.10 0.02 0.39 -0.75 4.34 3.90 1fktA1 ARG 57 HB2 -0.28 0.10 0.22 -0.04 1.90 1.89 1fktA1 ARG 57 HB3 -0.34 -0.03 0.32 -0.04 1.80 1.71 1fktA1 ARG 57 HG2 -0.52 -0.04 -0.16 -0.04 1.67 0.92 1fktA1 ARG 57 HG3 -0.25 -0.05 0.04 -0.04 1.67 1.37 1fktA1 ARG 57 HD2 -1.71 0.05 0.04 -0.04 3.22 1.55 1fktA1 ARG 57 HD3 -0.70 0.02 -0.00 -0.04 3.22 2.50 1fktA1 GLY 58 H 0.04 0.72 0.17 -0.55 8.43 8.82 1fktA1 GLY 58 HA2 0.28 0.01 0.37 -0.51 4.01 4.16 1fktA1 GLY 58 HA3 0.14 0.07 0.24 -0.51 4.01 3.94 1fktA1 TRP 59 H 0.08 0.22 -0.89 -0.55 7.97 6.84 1fktA1 TRP 59 HA -0.19 0.07 0.58 -0.75 4.62 4.33 1fktA1 TRP 59 HB2 -0.42 0.07 0.06 -0.04 3.23 2.90 1fktA1 TRP 59 HB3 -0.54 0.01 -0.19 -0.04 3.23 2.46 1fktA1 TRP 59 HD1 -0.77 -0.06 -0.26 -0.04 7.22 6.09 1fktA1 TRP 59 HE1 -3.05 0.02 -0.15 -0.04 10.20 6.98 1fktA1 TRP 59 HE3 -1.16 -0.02 -0.20 -0.04 7.59 6.17 1fktA1 TRP 59 HZ2 -2.18 0.01 -0.19 -0.04 7.44 5.03 1fktA1 TRP 59 HZ3 0.28 0.01 -0.24 -0.04 7.13 7.14 1fktA1 TRP 59 HH2 -0.24 0.02 -0.19 -0.04 7.19 6.74 1fktA1 GLU 60 H 0.07 0.54 0.08 -0.55 8.60 8.75 1fktA1 GLU 60 HA 0.31 0.00 0.31 -0.75 4.29 4.16 1fktA1 GLU 60 HB2 0.05 0.03 0.05 -0.04 2.09 2.17 1fktA1 GLU 60 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 1fktA1 GLU 60 HG2 0.10 0.09 -0.02 -0.04 2.34 2.47 1fktA1 GLU 60 HG3 0.23 -0.02 0.12 -0.04 2.34 2.63 1fktA1 GLU 61 H 0.08 0.66 -0.26 -0.55 8.60 8.53 1fktA1 GLU 61 HA 0.08 0.07 0.33 -0.75 4.29 4.01 1fktA1 GLU 61 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.05 1fktA1 GLU 61 HB3 0.16 0.03 -0.13 -0.04 1.99 2.00 1fktA1 GLU 61 HG2 0.34 -0.03 -0.10 -0.04 2.34 2.51 1fktA1 GLU 61 HG3 0.12 0.08 -0.32 -0.04 2.34 2.17 1fktA1 GLY 62 H 0.09 0.21 -0.26 -0.55 8.43 7.93 1fktA1 GLY 62 HA2 0.03 -0.01 0.22 -0.51 4.01 3.74 1fktA1 GLY 62 HA3 -0.02 0.16 0.37 -0.51 4.01 4.01 1fktA1 VAL 63 H -0.03 0.52 -0.07 -0.55 8.24 8.11 1fktA1 VAL 63 HA -0.04 0.03 0.30 -0.75 4.13 3.66 1fktA1 VAL 63 HB 0.31 0.07 -0.10 -0.04 2.12 2.36 1fktA1 VAL 63 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.82 1fktA1 VAL 63 HG23 -0.53 -0.04 -0.06 -0.04 0.95 0.28 1fktA1 ALA 64 H 0.12 0.36 -0.43 -0.55 8.40 7.90 1fktA1 ALA 64 HA 0.11 -0.04 0.44 -0.75 4.34 4.09 1fktA1 ALA 64 HB3 0.08 -0.01 0.12 -0.04 1.41 1.57 1fktA1 GLN 65 H 0.08 0.45 -0.54 -0.55 8.47 7.91 1fktA1 GLN 65 HA 0.09 0.03 0.45 -0.75 4.36 4.17 1fktA1 GLN 65 HB2 0.05 -0.01 -0.04 -0.04 2.15 2.11 1fktA1 GLN 65 HB3 0.06 0.15 0.04 -0.04 2.02 2.22 1fktA1 GLN 65 HG2 0.05 -0.04 0.05 -0.04 2.40 2.42 1fktA1 GLN 65 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 1fktA1 GLN 65 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 1fktA1 GLN 65 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1fktA1 MET 66 H 0.15 0.51 -0.70 -0.55 8.47 7.89 1fktA1 MET 66 HA 0.09 0.07 0.82 -0.75 4.52 4.75 1fktA1 MET 66 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 1fktA1 MET 66 HB3 -0.04 -0.03 -0.03 -0.04 2.03 1.89 1fktA1 MET 66 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.36 1fktA1 MET 66 HG3 0.01 0.31 -0.33 -0.04 2.56 2.51 1fktA1 MET 66 HE3 -0.03 0.06 -0.21 -0.04 2.10 1.87 1fktA1 SER 67 H -0.19 0.04 0.10 -0.55 8.46 7.86 1fktA1 SER 67 HA -0.80 0.32 0.94 -0.75 4.49 4.19 1fktA1 SER 67 HB2 -0.63 -0.12 0.03 -0.04 3.95 3.19 1fktA1 SER 67 HB3 -1.95 0.08 -0.22 -0.04 3.93 1.79 1fktA1 VAL 68 H -0.32 0.78 0.31 -0.55 8.24 8.45 1fktA1 VAL 68 HA -0.10 0.04 0.32 -0.75 4.13 3.63 1fktA1 VAL 68 HB -0.13 -0.11 0.25 -0.04 2.12 2.09 1fktA1 VAL 68 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.88 1fktA1 VAL 68 HG23 -0.09 0.03 -0.14 -0.04 0.95 0.72 1fktA1 GLY 69 H -0.06 0.55 0.38 -0.55 8.43 8.74 1fktA1 GLY 69 HA2 -0.04 0.05 0.43 -0.51 4.01 3.95 1fktA1 GLY 69 HA3 -0.05 0.03 0.78 -0.51 4.01 4.25 1fktA1 GLN 70 H -0.08 0.42 0.23 -0.55 8.47 8.49 1fktA1 GLN 70 HA -0.04 0.39 0.57 -0.75 4.36 4.52 1fktA1 GLN 70 HB2 -0.11 -0.21 -0.03 -0.04 2.15 1.76 1fktA1 GLN 70 HB3 -0.09 0.03 0.16 -0.04 2.02 2.08 1fktA1 GLN 70 HG2 -0.02 -0.00 -0.21 -0.04 2.40 2.12 1fktA1 GLN 70 HG3 -0.03 0.24 0.28 -0.04 2.39 2.84 1fktA1 GLN 70 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 1fktA1 GLN 70 HE22 0.06 0.14 0.07 -0.04 7.69 7.92 1fktA1 ARG 71 H -0.02 0.85 0.42 -0.55 8.46 9.16 1fktA1 ARG 71 HA -0.01 0.28 1.18 -0.75 4.34 5.03 1fktA1 ARG 71 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 1fktA1 ARG 71 HB3 -0.01 -0.14 0.16 -0.04 1.80 1.77 1fktA1 ARG 71 HG2 -0.00 -0.05 -0.15 -0.04 1.67 1.42 1fktA1 ARG 71 HG3 0.00 0.25 -0.10 -0.04 1.67 1.78 1fktA1 ARG 71 HD2 -0.02 -0.01 -0.15 -0.04 3.22 2.99 1fktA1 ARG 71 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1fktA1 ALA 72 H -0.00 0.83 0.42 -0.55 8.40 9.10 1fktA1 ALA 72 HA 0.01 0.09 0.79 -0.75 4.34 4.48 1fktA1 ALA 72 HB3 -0.00 -0.01 -0.30 -0.04 1.41 1.07 1fktA1 LYS 73 H 0.02 0.84 0.18 -0.55 8.42 8.90 1fktA1 LYS 73 HA 0.06 0.09 0.89 -0.75 4.32 4.60 1fktA1 LYS 73 HB2 0.03 -0.01 0.02 -0.04 1.87 1.86 1fktA1 LYS 73 HB3 0.03 0.07 0.22 -0.04 1.79 2.06 1fktA1 LYS 73 HG2 0.06 0.06 -0.24 -0.04 1.46 1.29 1fktA1 LYS 73 HG3 0.05 -0.05 -0.07 -0.04 1.46 1.35 1fktA1 LYS 73 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1fktA1 LYS 73 HD3 0.02 0.01 -0.05 -0.04 1.68 1.63 1fktA1 LYS 73 HE2 0.04 -0.02 -0.18 -0.04 2.99 2.78 1fktA1 LYS 73 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1fktA1 LEU 74 H 0.09 0.73 0.25 -0.55 8.37 8.90 1fktA1 LEU 74 HA 0.04 0.21 0.97 -0.75 4.35 4.81 1fktA1 LEU 74 HB2 0.12 -0.12 0.03 -0.04 1.64 1.62 1fktA1 LEU 74 HB3 0.04 0.10 0.10 -0.04 1.64 1.84 1fktA1 LEU 74 HG -0.00 0.09 -0.05 -0.04 1.64 1.64 1fktA1 LEU 74 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.56 1fktA1 LEU 74 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 1fktA1 THR 75 H 0.05 0.47 0.34 -0.55 8.28 8.59 1fktA1 THR 75 HA 0.11 0.18 1.05 -0.75 4.39 4.97 1fktA1 THR 75 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 1fktA1 THR 75 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1fktA1 ILE 76 H 0.14 0.86 0.38 -0.55 8.25 9.08 1fktA1 ILE 76 HA 0.04 0.11 0.81 -0.75 4.18 4.39 1fktA1 ILE 76 HB 0.20 -0.04 -0.05 -0.04 1.89 1.95 1fktA1 ILE 76 HG12 0.15 0.06 -0.29 -0.04 1.49 1.36 1fktA1 ILE 76 HG13 0.33 0.06 -0.36 -0.04 1.21 1.19 1fktA1 ILE 76 HG23 0.11 0.03 -0.18 -0.04 0.93 0.85 1fktA1 ILE 76 HD13 0.20 -0.02 -0.21 -0.04 0.88 0.80 1fktA1 SER 77 H 0.03 0.05 -0.05 -0.55 8.46 7.95 1fktA1 SER 77 HA 0.03 0.25 0.80 -0.75 4.49 4.82 1fktA1 SER 77 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1fktA1 SER 77 HB3 -0.02 0.19 -0.06 -0.04 3.93 4.00 1fktA1 PRO 78 HA -0.01 0.07 0.32 -0.51 4.44 4.32 1fktA1 PRO 78 HB2 -0.05 0.01 0.04 -0.04 2.28 2.23 1fktA1 PRO 78 HB3 -0.09 0.21 0.16 -0.04 2.02 2.27 1fktA1 PRO 78 HG2 0.04 -0.06 0.10 -0.04 2.03 2.07 1fktA1 PRO 78 HG3 0.07 0.12 0.05 -0.04 2.03 2.23 1fktA1 PRO 78 HD2 0.03 0.12 0.18 -0.04 3.68 3.98 1fktA1 PRO 78 HD3 0.03 0.25 -0.04 -0.04 3.65 3.84 1fktA1 ASP 79 H 0.06 0.19 -0.17 -0.55 8.40 7.93 1fktA1 ASP 79 HA 0.05 0.06 0.34 -0.75 4.63 4.33 1fktA1 ASP 79 HB2 0.21 0.06 0.02 -0.04 2.71 2.96 1fktA1 ASP 79 HB3 0.09 0.03 0.08 -0.04 2.70 2.86 1fktA1 TYR 80 H 0.19 0.29 -0.58 -0.55 8.29 7.65 1fktA1 TYR 80 HA -0.05 0.21 0.95 -0.75 4.56 4.92 1fktA1 TYR 80 HB2 -0.01 -0.07 0.08 -0.04 3.06 3.02 1fktA1 TYR 80 HB3 -0.02 -0.19 0.22 -0.04 2.98 2.94 1fktA1 TYR 80 HD2 -0.01 -0.12 -0.29 -0.04 7.15 6.70 1fktA1 TYR 80 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81 1fktA1 ALA 81 H 0.01 0.44 -0.19 -0.55 8.40 8.11 1fktA1 ALA 81 HA -0.33 0.05 0.83 -0.75 4.34 4.14 1fktA1 ALA 81 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.23 1fktA1 TYR 82 H -0.05 0.20 -0.06 -0.55 8.29 7.83 1fktA1 TYR 82 HA -0.02 0.20 0.76 -0.75 4.56 4.74 1fktA1 TYR 82 HB2 -0.01 0.02 0.03 -0.04 3.06 3.05 1fktA1 TYR 82 HB3 -0.01 0.15 0.06 -0.04 2.98 3.14 1fktA1 TYR 82 HD2 -0.00 0.07 -0.08 -0.04 7.15 7.10 1fktA1 TYR 82 HE2 0.10 0.02 -0.10 -0.04 6.85 6.83 1fktA1 GLY 83 H -0.02 0.31 -0.45 -0.55 8.43 7.72 1fktA1 GLY 83 HA2 -0.04 -0.03 0.03 -0.51 4.01 3.46 1fktA1 GLY 83 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 1fktA1 ALA 84 H -0.05 -0.01 0.10 -0.55 8.40 7.89 1fktA1 ALA 84 HA -0.38 0.00 1.02 -0.75 4.34 4.23 1fktA1 ALA 84 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1fktA1 THR 85 H -0.01 -0.07 0.11 -0.55 8.28 7.75 1fktA1 THR 85 HA 0.00 0.11 0.74 -0.75 4.39 4.48 1fktA1 THR 85 HB 0.02 -0.00 0.21 -0.04 4.32 4.50 1fktA1 THR 85 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1fktA1 GLY 86 H -0.00 0.19 0.01 -0.55 8.43 8.08 1fktA1 GLY 86 HA2 -0.02 0.07 0.65 -0.51 4.01 4.20 1fktA1 GLY 86 HA3 -0.01 0.21 0.17 -0.51 4.01 3.87 1fktA1 HIS 87 H -0.04 0.16 0.23 -0.55 8.41 8.22 1fktA1 HIS 87 HA -0.06 0.27 0.94 -0.75 4.63 5.03 1fktA1 HIS 87 HB2 -0.13 0.03 -0.00 -0.04 3.26 3.12 1fktA1 HIS 87 HB3 -0.09 -0.18 0.12 -0.04 3.20 3.01 1fktA1 HIS 87 HD2 -0.03 -0.05 -0.18 -0.04 6.97 6.66 1fktA1 HIS 87 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1fktA1 PRO 88 HA -0.09 0.02 0.09 -0.51 4.44 3.95 1fktA1 PRO 88 HB2 -0.11 0.04 0.13 -0.04 2.28 2.30 1fktA1 PRO 88 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 1fktA1 PRO 88 HG2 -0.35 0.02 0.10 -0.04 2.03 1.76 1fktA1 PRO 88 HG3 -0.20 0.05 0.09 -0.04 2.03 1.93 1fktA1 PRO 88 HD2 -0.91 0.08 0.16 -0.04 3.68 2.97 1fktA1 PRO 88 HD3 -0.21 0.23 0.15 -0.04 3.65 3.78 1fktA1 GLY 89 H -0.04 0.19 -0.01 -0.55 8.43 8.02 1fktA1 GLY 89 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 1fktA1 GLY 89 HA3 -0.01 0.16 0.66 -0.51 4.01 4.32 1fktA1 ILE 90 H 0.03 0.44 0.00 -0.55 8.25 8.17 1fktA1 ILE 90 HA 0.07 0.18 0.79 -0.75 4.18 4.47 1fktA1 ILE 90 HB 0.04 -0.07 0.14 -0.04 1.89 1.96 1fktA1 ILE 90 HG12 0.08 0.04 -0.14 -0.04 1.49 1.43 1fktA1 ILE 90 HG13 0.18 0.01 -0.10 -0.04 1.21 1.26 1fktA1 ILE 90 HG23 0.13 -0.00 -0.01 -0.04 0.93 1.01 1fktA1 ILE 90 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1fktA1 ILE 91 H -0.00 0.36 0.16 -0.55 8.25 8.22 1fktA1 ILE 91 HA -0.12 0.22 0.78 -0.75 4.18 4.30 1fktA1 ILE 91 HB -0.16 -0.23 0.22 -0.04 1.89 1.67 1fktA1 ILE 91 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 1fktA1 ILE 91 HG13 -0.14 0.18 -0.40 -0.04 1.21 0.81 1fktA1 ILE 91 HG23 0.06 0.04 -0.06 -0.04 0.93 0.93 1fktA1 ILE 91 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 1fktA1 PRO 92 HA -0.03 0.01 0.47 -0.51 4.44 4.38 1fktA1 PRO 92 HB2 -0.02 0.14 -0.06 -0.04 2.28 2.30 1fktA1 PRO 92 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1fktA1 PRO 92 HG2 -0.03 0.07 -0.05 -0.04 2.03 1.98 1fktA1 PRO 92 HG3 -0.03 -0.06 -0.08 -0.04 2.03 1.81 1fktA1 PRO 92 HD2 -0.07 0.13 0.03 -0.04 3.68 3.72 1fktA1 PRO 92 HD3 -0.05 0.16 -0.68 -0.04 3.65 3.04 1fktA1 PRO 93 HA 0.01 0.22 0.48 -0.51 4.44 4.64 1fktA1 PRO 93 HB2 0.29 -0.03 0.09 -0.04 2.28 2.58 1fktA1 PRO 93 HB3 0.07 0.15 0.23 -0.04 2.02 2.43 1fktA1 PRO 93 HG2 0.06 0.03 -0.02 -0.04 2.03 2.06 1fktA1 PRO 93 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 1fktA1 PRO 93 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1fktA1 PRO 93 HD3 0.00 0.12 0.13 -0.04 3.65 3.86 1fktA1 HIS 94 H -0.17 0.14 0.23 -0.55 8.41 8.07 1fktA1 HIS 94 HA 0.02 0.06 0.36 -0.75 4.63 4.31 1fktA1 HIS 94 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 1fktA1 HIS 94 HB3 0.01 -0.03 0.16 -0.04 3.20 3.30 1fktA1 HIS 94 HD2 0.01 -0.02 0.04 -0.04 6.97 6.96 1fktA1 HIS 94 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 1fktA1 ALA 95 H 0.02 0.14 -0.26 -0.55 8.40 7.75 1fktA1 ALA 95 HA 0.01 0.10 0.90 -0.75 4.34 4.60 1fktA1 ALA 95 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1fktA1 THR 96 H -0.01 0.10 0.19 -0.55 8.28 8.01 1fktA1 THR 96 HA 0.03 0.09 0.71 -0.75 4.39 4.46 1fktA1 THR 96 HB 0.01 -0.10 0.12 -0.04 4.32 4.31 1fktA1 THR 96 HG23 0.03 0.00 0.08 -0.04 1.22 1.29 1fktA1 LEU 97 H 0.09 0.36 0.19 -0.55 8.37 8.46 1fktA1 LEU 97 HA -0.02 0.23 0.95 -0.75 4.35 4.75 1fktA1 LEU 97 HB2 0.40 -0.10 -0.04 -0.04 1.64 1.86 1fktA1 LEU 97 HB3 0.57 0.04 -0.03 -0.04 1.64 2.18 1fktA1 LEU 97 HG 0.11 -0.00 -0.21 -0.04 1.64 1.50 1fktA1 LEU 97 HD13 0.46 -0.02 -0.10 -0.04 0.93 1.22 1fktA1 LEU 97 HD23 -0.39 0.04 -0.26 -0.04 0.89 0.24 1fktA1 VAL 98 H 0.12 0.67 0.38 -0.55 8.24 8.86 1fktA1 VAL 98 HA 0.16 0.22 1.09 -0.75 4.13 4.84 1fktA1 VAL 98 HB 0.06 -0.07 0.00 -0.04 2.12 2.07 1fktA1 VAL 98 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 1fktA1 VAL 98 HG23 0.05 0.00 -0.26 -0.04 0.95 0.70 1fktA1 PHE 99 H 0.27 0.80 0.26 -0.55 8.34 9.12 1fktA1 PHE 99 HA 0.17 0.43 1.20 -0.75 4.62 5.66 1fktA1 PHE 99 HB2 0.06 -0.04 0.05 -0.04 3.15 3.18 1fktA1 PHE 99 HB3 0.01 0.00 -0.14 -0.04 3.06 2.89 1fktA1 PHE 99 HD2 0.22 -0.01 -0.32 -0.04 7.28 7.14 1fktA1 PHE 99 HE2 0.07 -0.01 -0.14 -0.04 7.38 7.25 1fktA1 PHE 99 HZ 0.01 0.00 -0.07 -0.04 7.32 7.22 1fktA1 ASP 100 H 0.14 0.63 0.31 -0.55 8.40 8.93 1fktA1 ASP 100 HA 0.08 0.23 1.00 -0.75 4.63 5.18 1fktA1 ASP 100 HB2 0.07 -0.10 0.28 -0.04 2.71 2.92 1fktA1 ASP 100 HB3 0.04 0.06 0.08 -0.04 2.70 2.85 1fktA1 VAL 101 H 0.04 0.55 0.38 -0.55 8.24 8.66 1fktA1 VAL 101 HA 0.15 0.22 1.08 -0.75 4.13 4.82 1fktA1 VAL 101 HB -0.15 0.01 -0.06 -0.04 2.12 1.88 1fktA1 VAL 101 HG13 -0.25 -0.00 -0.23 -0.04 0.97 0.45 1fktA1 VAL 101 HG23 -0.27 0.03 -0.25 -0.04 0.95 0.41 1fktA1 GLU 102 H 0.09 0.56 0.38 -0.55 8.60 9.09 1fktA1 GLU 102 HA -0.00 0.23 1.02 -0.75 4.29 4.78 1fktA1 GLU 102 HB2 0.01 -0.00 -0.04 -0.04 2.09 2.01 1fktA1 GLU 102 HB3 0.07 -0.08 0.19 -0.04 1.99 2.13 1fktA1 GLU 102 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.15 1fktA1 GLU 102 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.26 1fktA1 LEU 103 H -0.02 0.78 0.27 -0.55 8.37 8.86 1fktA1 LEU 103 HA 0.01 0.07 0.90 -0.75 4.35 4.57 1fktA1 LEU 103 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.54 1fktA1 LEU 103 HB3 -0.06 0.07 0.16 -0.04 1.64 1.77 1fktA1 LEU 103 HG -0.05 -0.09 -0.37 -0.04 1.64 1.09 1fktA1 LEU 103 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 1fktA1 LEU 103 HD23 -0.07 0.00 -0.41 -0.04 0.89 0.37 1fktA1 LEU 104 H 0.03 0.61 0.44 -0.55 8.37 8.90 1fktA1 LEU 104 HA 0.01 0.06 0.56 -0.75 4.35 4.23 1fktA1 LEU 104 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1fktA1 LEU 104 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1fktA1 LEU 104 HG 0.09 0.06 0.01 -0.04 1.64 1.76 1fktA1 LEU 104 HD13 0.11 -0.01 -0.28 -0.04 0.93 0.71 1fktA1 LEU 104 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1fktA1 LYS 105 H -0.01 0.43 0.32 -0.55 8.42 8.60 1fktA1 LYS 105 HA -0.03 0.05 0.39 -0.75 4.32 3.97 1fktA1 LYS 105 HB2 -0.01 0.17 -0.19 -0.04 1.87 1.79 1fktA1 LYS 105 HB3 -0.01 -0.02 -0.16 -0.04 1.79 1.56 1fktA1 LYS 105 HG2 -0.02 0.24 0.22 -0.04 1.46 1.85 1fktA1 LYS 105 HG3 -0.02 -0.03 0.15 -0.04 1.46 1.52 1fktA1 LYS 105 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1fktA1 LYS 105 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1fktA1 LYS 105 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 1fktA1 LYS 105 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1fktA1 LEU 106 H -0.03 0.19 0.19 -0.55 8.37 8.17 1fktA1 LEU 106 HA -0.07 0.21 0.95 -0.75 4.35 4.69 1fktA1 LEU 106 HB2 -0.03 0.03 -0.00 -0.04 1.64 1.59 1fktA1 LEU 106 HB3 -0.05 -0.04 0.18 -0.04 1.64 1.69 1fktA1 LEU 106 HG -0.04 -0.05 -0.08 -0.04 1.64 1.43 1fktA1 LEU 106 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 1fktA1 LEU 106 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 1fktA1 GLU 107 H -0.07 0.34 0.06 -0.55 8.60 8.39 1fktA1 GLU 107 HA -0.03 0.25 0.61 -0.75 4.29 4.36 1fktA1 GLU 107 HB2 -0.05 0.03 -0.25 -0.04 2.09 1.77 1fktA1 GLU 107 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 1fktA1 GLU 107 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 1fktA1 GLU 107 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.31