============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 92.346 132.595 11.597 -99.200 -91.000 HIS 18 0.900 92.082 105.860 20.787 -99.200 -91.000 HIS 19 0.900 99.905 106.660 19.727 -99.200 -91.000 TYR 26 0.840 100.989 96.166 21.323 -99.200 -91.000 HIS 40 0.900 104.018 77.348 19.508 -99.200 -91.000 PHE 42 1.000 112.337 75.028 26.055 -99.200 -91.000 HIS 45 0.900 116.162 75.437 19.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f8xM1 HIS 16 HA -0.00 -0.01 0.24 -0.75 4.63 4.11 2f8xM1 HIS 16 HB2 -0.00 0.03 0.08 -0.04 3.26 3.32 2f8xM1 HIS 16 HB3 -0.00 0.02 -0.09 -0.04 3.20 3.09 2f8xM1 HIS 16 HD2 -0.00 -0.06 0.06 -0.04 6.97 6.93 2f8xM1 HIS 16 HE1 -0.00 0.04 0.01 -0.04 7.75 7.76 2f8xM1 SER 17 H 0.08 0.27 0.15 -0.55 8.46 8.42 2f8xM1 SER 17 HA 0.03 0.10 0.55 -0.75 4.49 4.41 2f8xM1 SER 17 HB2 0.04 0.05 0.15 -0.04 3.95 4.14 2f8xM1 SER 17 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 2f8xM1 ALA 18 H 0.04 0.18 -0.06 -0.55 8.40 8.02 2f8xM1 ALA 18 HA 0.02 0.13 0.48 -0.75 4.34 4.21 2f8xM1 ALA 18 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2f8xM1 VAL 19 H 0.05 0.13 -0.21 -0.55 8.24 7.65 2f8xM1 VAL 19 HA 0.02 0.12 0.56 -0.75 4.13 4.07 2f8xM1 VAL 19 HB 0.05 0.02 0.08 -0.04 2.12 2.23 2f8xM1 VAL 19 HG13 0.09 -0.00 0.05 -0.04 0.97 1.07 2f8xM1 VAL 19 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2f8xM1 MET 20 H 0.01 0.68 -0.11 -0.55 8.47 8.51 2f8xM1 MET 20 HA -0.03 0.02 0.42 -0.75 4.52 4.17 2f8xM1 MET 20 HB2 -0.04 0.33 0.23 -0.04 2.15 2.63 2f8xM1 MET 20 HB3 -0.01 0.02 0.15 -0.04 2.03 2.15 2f8xM1 MET 20 HG2 -0.04 0.00 0.01 -0.04 2.63 2.56 2f8xM1 MET 20 HG3 -0.03 -0.06 0.01 -0.04 2.56 2.44 2f8xM1 MET 20 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.03 2f8xM1 GLU 21 H 0.00 0.53 -0.33 -0.55 8.60 8.26 2f8xM1 GLU 21 HA -0.00 -0.02 0.35 -0.75 4.29 3.86 2f8xM1 GLU 21 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 2f8xM1 GLU 21 HB3 0.01 0.12 0.20 -0.04 1.99 2.27 2f8xM1 GLU 21 HG2 0.00 -0.02 -0.26 -0.04 2.34 2.03 2f8xM1 GLU 21 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2f8xM1 ARG 22 H 0.00 0.31 -0.48 -0.55 8.46 7.74 2f8xM1 ARG 22 HA 0.00 0.03 0.50 -0.75 4.34 4.12 2f8xM1 ARG 22 HB2 0.00 -0.04 0.11 -0.04 1.90 1.94 2f8xM1 ARG 22 HB3 0.01 0.09 0.23 -0.04 1.80 2.09 2f8xM1 ARG 22 HG2 -0.00 0.08 -0.21 -0.04 1.67 1.50 2f8xM1 ARG 22 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.40 2f8xM1 ARG 22 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2f8xM1 ARG 22 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2f8xM1 LEU 23 H -0.01 0.43 -0.22 -0.55 8.37 8.03 2f8xM1 LEU 23 HA -0.01 0.01 0.49 -0.75 4.35 4.08 2f8xM1 LEU 23 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 2f8xM1 LEU 23 HB3 -0.02 0.19 0.26 -0.04 1.64 2.04 2f8xM1 LEU 23 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2f8xM1 LEU 23 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2f8xM1 LEU 23 HD23 -0.01 -0.03 0.07 -0.04 0.89 0.88 2f8xM1 ARG 24 H -0.01 0.62 0.02 -0.55 8.46 8.54 2f8xM1 ARG 24 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 2f8xM1 ARG 24 HB2 -0.00 0.10 0.11 -0.04 1.90 2.06 2f8xM1 ARG 24 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2f8xM1 ARG 24 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2f8xM1 ARG 24 HG3 -0.01 0.27 -0.02 -0.04 1.67 1.87 2f8xM1 ARG 24 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.08 2f8xM1 ARG 24 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2f8xM1 ARG 25 H -0.00 0.44 -0.35 -0.55 8.46 8.00 2f8xM1 ARG 25 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 2f8xM1 ARG 25 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2f8xM1 ARG 25 HB3 0.00 0.16 0.17 -0.04 1.80 2.08 2f8xM1 ARG 25 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.49 2f8xM1 ARG 25 HG3 0.00 -0.06 0.06 -0.04 1.67 1.63 2f8xM1 ARG 25 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 2f8xM1 ARG 25 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2f8xM1 ARG 26 H -0.00 0.45 -0.18 -0.55 8.46 8.17 2f8xM1 ARG 26 HA -0.00 0.04 0.52 -0.75 4.34 4.14 2f8xM1 ARG 26 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 2f8xM1 ARG 26 HB3 -0.00 0.09 0.22 -0.04 1.80 2.06 2f8xM1 ARG 26 HG2 -0.00 -0.01 -0.20 -0.04 1.67 1.41 2f8xM1 ARG 26 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.59 2f8xM1 ARG 26 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2f8xM1 ARG 26 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 2f8xM1 ILE 27 H -0.00 0.57 0.02 -0.55 8.25 8.28 2f8xM1 ILE 27 HA 0.00 0.01 0.41 -0.75 4.18 3.85 2f8xM1 ILE 27 HB -0.01 0.11 0.18 -0.04 1.89 2.14 2f8xM1 ILE 27 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.46 2f8xM1 ILE 27 HG13 -0.01 0.07 0.09 -0.04 1.21 1.32 2f8xM1 ILE 27 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2f8xM1 ILE 27 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 2f8xM1 GLU 28 H 0.00 0.58 -0.15 -0.55 8.60 8.48 2f8xM1 GLU 28 HA 0.01 -0.02 0.27 -0.75 4.29 3.80 2f8xM1 GLU 28 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 2f8xM1 GLU 28 HB3 0.01 0.15 0.12 -0.04 1.99 2.22 2f8xM1 GLU 28 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 2f8xM1 GLU 28 HG3 0.02 -0.01 -0.35 -0.04 2.34 1.95 2f8xM1 LEU 29 H 0.01 0.40 -0.41 -0.55 8.37 7.83 2f8xM1 LEU 29 HA 0.03 0.01 0.52 -0.75 4.35 4.16 2f8xM1 LEU 29 HB2 0.01 0.11 0.18 -0.04 1.64 1.89 2f8xM1 LEU 29 HB3 0.01 0.13 0.22 -0.04 1.64 1.96 2f8xM1 LEU 29 HG 0.00 -0.00 0.04 -0.04 1.64 1.63 2f8xM1 LEU 29 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2f8xM1 LEU 29 HD23 0.03 -0.03 0.07 -0.04 0.89 0.92 2f8xM1 CYS 30 H 0.02 0.55 0.02 -0.55 8.50 8.54 2f8xM1 CYS 30 HA 0.07 0.00 0.36 -0.75 4.58 4.26 2f8xM1 CYS 30 HB2 0.02 0.11 0.24 -0.04 2.97 3.29 2f8xM1 CYS 30 HB3 0.04 -0.05 0.03 -0.04 2.97 2.94 2f8xM1 ARG 31 H 0.03 0.80 -0.09 -0.55 8.46 8.65 2f8xM1 ARG 31 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2f8xM1 ARG 31 HB2 0.01 0.30 0.11 -0.04 1.90 2.28 2f8xM1 ARG 31 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 2f8xM1 ARG 31 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2f8xM1 ARG 31 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 2f8xM1 ARG 31 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2f8xM1 ARG 31 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 2f8xM1 ARG 32 H 0.06 0.61 -0.15 -0.55 8.46 8.43 2f8xM1 ARG 32 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 2f8xM1 ARG 32 HB2 0.04 0.14 0.19 -0.04 1.90 2.23 2f8xM1 ARG 32 HB3 0.06 0.07 0.11 -0.04 1.80 1.99 2f8xM1 ARG 32 HG2 0.03 -0.05 0.08 -0.04 1.67 1.70 2f8xM1 ARG 32 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 2f8xM1 ARG 32 HD2 0.04 0.03 -0.10 -0.04 3.22 3.16 2f8xM1 ARG 32 HD3 0.04 -0.09 -0.07 -0.04 3.22 3.06 2f8xM1 HIS 33 H 0.16 0.59 -0.17 -0.55 8.41 8.45 2f8xM1 HIS 33 HA 0.01 0.01 0.46 -0.75 4.63 4.36 2f8xM1 HIS 33 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 2f8xM1 HIS 33 HB3 0.03 0.17 0.20 -0.04 3.20 3.56 2f8xM1 HIS 33 HD2 0.03 0.02 -0.09 -0.04 6.97 6.89 2f8xM1 HIS 33 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2f8xM1 HIS 34 H 0.17 0.53 -0.21 -0.55 8.41 8.35 2f8xM1 HIS 34 HA -0.15 0.01 0.47 -0.75 4.63 4.22 2f8xM1 HIS 34 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 2f8xM1 HIS 34 HB3 -0.00 0.18 0.23 -0.04 3.20 3.56 2f8xM1 HIS 34 HD2 -0.02 0.02 -0.20 -0.04 6.97 6.72 2f8xM1 HIS 34 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 2f8xM1 SER 35 H 0.10 0.53 -0.05 -0.55 8.46 8.49 2f8xM1 SER 35 HA 0.04 -0.03 0.32 -0.75 4.49 4.07 2f8xM1 SER 35 HB2 0.06 -0.04 0.12 -0.04 3.95 4.04 2f8xM1 SER 35 HB3 0.05 0.15 0.24 -0.04 3.93 4.33 2f8xM1 THR 36 H -0.06 0.45 -0.35 -0.55 8.28 7.76 2f8xM1 THR 36 HA -0.04 0.03 0.48 -0.75 4.39 4.11 2f8xM1 THR 36 HB -0.10 0.13 0.17 -0.04 4.32 4.48 2f8xM1 THR 36 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2f8xM1 CYS 37 H -0.27 0.53 -0.05 -0.55 8.50 8.16 2f8xM1 CYS 37 HA -0.12 0.01 0.40 -0.75 4.58 4.12 2f8xM1 CYS 37 HB2 -0.34 0.09 0.18 -0.04 2.97 2.85 2f8xM1 CYS 37 HB3 -0.20 -0.06 0.07 -0.04 2.97 2.74 2f8xM1 GLU 38 H -0.25 0.60 -0.14 -0.55 8.60 8.27 2f8xM1 GLU 38 HA -0.09 0.02 0.46 -0.75 4.29 3.92 2f8xM1 GLU 38 HB2 -0.34 0.06 0.10 -0.04 2.09 1.88 2f8xM1 GLU 38 HB3 -0.09 0.08 0.14 -0.04 1.99 2.07 2f8xM1 GLU 38 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 2f8xM1 GLU 38 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.31 2f8xM1 ALA 39 H -0.05 0.51 -0.10 -0.55 8.40 8.21 2f8xM1 ALA 39 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 2f8xM1 ALA 39 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2f8xM1 ARG 40 H -0.02 0.51 -0.23 -0.55 8.46 8.17 2f8xM1 ARG 40 HA 0.00 0.01 0.47 -0.75 4.34 4.06 2f8xM1 ARG 40 HB2 -0.02 0.13 0.18 -0.04 1.90 2.14 2f8xM1 ARG 40 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 2f8xM1 ARG 40 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2f8xM1 ARG 40 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 2f8xM1 ARG 40 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2f8xM1 ARG 40 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 2f8xM1 TYR 41 H 0.11 0.50 -0.22 -0.55 8.29 8.13 2f8xM1 TYR 41 HA -0.03 0.00 0.37 -0.75 4.56 4.14 2f8xM1 TYR 41 HB2 -0.06 0.12 0.18 -0.04 3.06 3.26 2f8xM1 TYR 41 HB3 -0.05 0.07 0.21 -0.04 2.98 3.17 2f8xM1 TYR 41 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 2f8xM1 TYR 41 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2f8xM1 GLU 42 H 0.08 0.78 0.11 -0.55 8.60 9.02 2f8xM1 GLU 42 HA -0.05 0.00 0.47 -0.75 4.29 3.96 2f8xM1 GLU 42 HB2 0.04 0.16 0.15 -0.04 2.09 2.40 2f8xM1 GLU 42 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2f8xM1 GLU 42 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2f8xM1 GLU 42 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 2f8xM1 ALA 43 H -0.01 0.55 -0.09 -0.55 8.40 8.30 2f8xM1 ALA 43 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 2f8xM1 ALA 43 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2f8xM1 VAL 44 H -0.08 0.33 -0.52 -0.55 8.24 7.43 2f8xM1 VAL 44 HA -0.06 0.08 0.76 -0.75 4.13 4.16 2f8xM1 VAL 44 HB -0.12 0.13 0.10 -0.04 2.12 2.19 2f8xM1 VAL 44 HG13 -0.07 -0.05 0.06 -0.04 0.97 0.87 2f8xM1 VAL 44 HG23 -0.03 0.04 0.02 -0.04 0.95 0.93 2f8xM1 SER 45 H -0.14 0.54 -0.14 -0.55 8.46 8.17 2f8xM1 SER 45 HA -0.20 -0.04 0.30 -0.75 4.49 3.80 2f8xM1 SER 45 HB2 -0.17 -0.06 0.15 -0.04 3.95 3.83 2f8xM1 SER 45 HB3 -0.11 0.32 0.31 -0.04 3.93 4.42 2f8xM1 PRO 46 HA -0.04 -0.01 0.36 -0.51 4.44 4.25 2f8xM1 PRO 46 HB2 -0.03 0.05 0.08 -0.04 2.28 2.34 2f8xM1 PRO 46 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 2f8xM1 PRO 46 HG2 -0.03 0.07 0.07 -0.04 2.03 2.09 2f8xM1 PRO 46 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 2f8xM1 PRO 46 HD2 -0.05 0.29 -0.15 -0.04 3.68 3.72 2f8xM1 PRO 46 HD3 -0.06 0.18 0.15 -0.04 3.65 3.88 2f8xM1 GLU 47 H -0.05 0.29 -0.22 -0.55 8.60 8.07 2f8xM1 GLU 47 HA -0.03 -0.01 0.31 -0.75 4.29 3.81 2f8xM1 GLU 47 HB2 -0.03 0.00 0.15 -0.04 2.09 2.17 2f8xM1 GLU 47 HB3 -0.04 0.13 0.16 -0.04 1.99 2.20 2f8xM1 GLU 47 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2f8xM1 GLU 47 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 2f8xM1 ARG 48 H -0.07 0.57 -0.10 -0.55 8.46 8.31 2f8xM1 ARG 48 HA -0.04 0.01 0.50 -0.75 4.34 4.06 2f8xM1 ARG 48 HB2 -0.08 -0.01 0.08 -0.04 1.90 1.85 2f8xM1 ARG 48 HB3 -0.11 0.12 0.16 -0.04 1.80 1.93 2f8xM1 ARG 48 HG2 -0.04 -0.03 -0.27 -0.04 1.67 1.28 2f8xM1 ARG 48 HG3 -0.03 -0.05 0.02 -0.04 1.67 1.57 2f8xM1 ARG 48 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2f8xM1 ARG 48 HD3 -0.08 0.00 -0.02 -0.04 3.22 3.08 2f8xM1 LEU 49 H -0.05 0.91 0.12 -0.55 8.37 8.80 2f8xM1 LEU 49 HA -0.02 -0.00 0.48 -0.75 4.35 4.05 2f8xM1 LEU 49 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 2f8xM1 LEU 49 HB3 -0.03 0.10 0.09 -0.04 1.64 1.76 2f8xM1 LEU 49 HG -0.02 0.01 -0.29 -0.04 1.64 1.30 2f8xM1 LEU 49 HD13 -0.01 -0.03 0.08 -0.04 0.93 0.93 2f8xM1 LEU 49 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2f8xM1 GLU 50 H -0.03 0.70 -0.07 -0.55 8.60 8.65 2f8xM1 GLU 50 HA -0.02 0.01 0.54 -0.75 4.29 4.07 2f8xM1 GLU 50 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 2f8xM1 GLU 50 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 2f8xM1 GLU 50 HG2 -0.03 -0.04 0.09 -0.04 2.34 2.31 2f8xM1 GLU 50 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2f8xM1 LEU 51 H -0.01 0.42 -0.21 -0.55 8.37 8.02 2f8xM1 LEU 51 HA 0.01 0.02 0.51 -0.75 4.35 4.14 2f8xM1 LEU 51 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 2f8xM1 LEU 51 HB3 -0.01 0.15 0.18 -0.04 1.64 1.92 2f8xM1 LEU 51 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 2f8xM1 LEU 51 HD13 0.00 -0.03 0.11 -0.04 0.93 0.98 2f8xM1 LEU 51 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2f8xM1 GLU 52 H 0.01 0.42 -0.16 -0.55 8.60 8.33 2f8xM1 GLU 52 HA 0.07 0.06 0.62 -0.75 4.29 4.28 2f8xM1 GLU 52 HB2 0.02 0.09 0.15 -0.04 2.09 2.32 2f8xM1 GLU 52 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 2f8xM1 GLU 52 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 2f8xM1 GLU 52 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.22 2f8xM1 ARG 53 H 0.02 0.55 -0.06 -0.55 8.46 8.42 2f8xM1 ARG 53 HA 0.04 -0.02 0.35 -0.75 4.34 3.96 2f8xM1 ARG 53 HB2 -0.00 0.13 0.17 -0.04 1.90 2.16 2f8xM1 ARG 53 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 2f8xM1 ARG 53 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 2f8xM1 ARG 53 HG3 0.00 0.39 0.17 -0.04 1.67 2.19 2f8xM1 ARG 53 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2f8xM1 ARG 53 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 2f8xM1 GLN 54 H 0.04 0.40 -0.38 -0.55 8.47 7.99 2f8xM1 GLN 54 HA 0.06 0.00 0.37 -0.75 4.36 4.04 2f8xM1 GLN 54 HB2 0.02 0.07 0.15 -0.04 2.15 2.35 2f8xM1 GLN 54 HB3 0.06 0.18 0.15 -0.04 2.02 2.37 2f8xM1 GLN 54 HG2 0.10 -0.02 -0.15 -0.04 2.40 2.29 2f8xM1 GLN 54 HG3 0.06 -0.04 0.05 -0.04 2.39 2.42 2f8xM1 GLN 54 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2f8xM1 GLN 54 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 2f8xM1 HIS 55 H 0.17 0.40 -0.22 -0.55 8.41 8.22 2f8xM1 HIS 55 HA 0.06 0.02 0.56 -0.75 4.63 4.52 2f8xM1 HIS 55 HB2 0.03 0.04 0.17 -0.04 3.26 3.47 2f8xM1 HIS 55 HB3 0.03 0.13 0.17 -0.04 3.20 3.50 2f8xM1 HIS 55 HD2 0.03 -0.01 0.08 -0.04 6.97 7.02 2f8xM1 HIS 55 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2f8xM1 THR 56 H 0.10 0.56 -0.02 -0.55 8.28 8.37 2f8xM1 THR 56 HA -0.07 -0.01 0.35 -0.75 4.39 3.90 2f8xM1 THR 56 HB 0.06 0.09 0.15 -0.04 4.32 4.58 2f8xM1 THR 56 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.10 2f8xM1 PHE 57 H 0.20 0.71 -0.23 -0.55 8.34 8.46 2f8xM1 PHE 57 HA -0.01 -0.02 0.39 -0.75 4.62 4.23 2f8xM1 PHE 57 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 2f8xM1 PHE 57 HB3 0.01 0.23 0.22 -0.04 3.06 3.48 2f8xM1 PHE 57 HD2 -0.01 0.03 0.00 -0.04 7.28 7.26 2f8xM1 PHE 57 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 2f8xM1 PHE 57 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2f8xM1 ALA 58 H 0.12 0.43 -0.15 -0.55 8.40 8.24 2f8xM1 ALA 58 HA -0.19 -0.01 0.26 -0.75 4.34 3.65 2f8xM1 ALA 58 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 2f8xM1 LEU 59 H -0.14 0.51 -0.11 -0.55 8.37 8.08 2f8xM1 LEU 59 HA -0.10 0.04 0.57 -0.75 4.35 4.11 2f8xM1 LEU 59 HB2 -0.12 0.10 0.15 -0.04 1.64 1.72 2f8xM1 LEU 59 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.49 2f8xM1 LEU 59 HG -0.51 0.14 0.06 -0.04 1.64 1.30 2f8xM1 LEU 59 HD13 -0.13 -0.01 0.00 -0.04 0.93 0.75 2f8xM1 LEU 59 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 2f8xM1 HIS 60 H 0.00 0.71 -0.00 -0.55 8.41 8.58 2f8xM1 HIS 60 HA -0.08 -0.02 0.38 -0.75 4.63 4.16 2f8xM1 HIS 60 HB2 -0.04 0.01 0.12 -0.04 3.26 3.31 2f8xM1 HIS 60 HB3 -0.08 0.10 0.14 -0.04 3.20 3.31 2f8xM1 HIS 60 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 2f8xM1 HIS 60 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2f8xM1 GLN 61 H -0.21 0.67 -0.25 -0.55 8.47 8.15 2f8xM1 GLN 61 HA -0.12 0.01 0.50 -0.75 4.36 4.00 2f8xM1 GLN 61 HB2 -0.68 0.11 0.11 -0.04 2.15 1.65 2f8xM1 GLN 61 HB3 -0.26 0.11 0.14 -0.04 2.02 1.97 2f8xM1 GLN 61 HG2 -0.21 -0.01 0.01 -0.04 2.40 2.15 2f8xM1 GLN 61 HG3 -0.14 -0.06 -0.00 -0.04 2.39 2.15 2f8xM1 GLN 61 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 2f8xM1 GLN 61 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.61 2f8xM1 ARG 62 H -0.13 0.47 -0.11 -0.55 8.46 8.14 2f8xM1 ARG 62 HA -0.08 -0.03 0.42 -0.75 4.34 3.90 2f8xM1 ARG 62 HB2 -0.08 0.19 0.27 -0.04 1.90 2.24 2f8xM1 ARG 62 HB3 -0.07 0.02 0.04 -0.04 1.80 1.75 2f8xM1 ARG 62 HG2 -0.05 -0.05 0.07 -0.04 1.67 1.60 2f8xM1 ARG 62 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.63 2f8xM1 ARG 62 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 2f8xM1 ARG 62 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2f8xM1 CYS 63 H -0.15 0.69 -0.08 -0.55 8.50 8.42 2f8xM1 CYS 63 HA -0.10 0.00 0.49 -0.75 4.58 4.22 2f8xM1 CYS 63 HB2 -0.13 0.03 0.06 -0.04 2.97 2.89 2f8xM1 CYS 63 HB3 -0.30 0.12 0.10 -0.04 2.97 2.85 2f8xM1 ILE 64 H -0.22 0.45 -0.34 -0.55 8.25 7.59 2f8xM1 ILE 64 HA -0.14 0.04 0.55 -0.75 4.18 3.88 2f8xM1 ILE 64 HB -0.18 0.20 0.26 -0.04 1.89 2.13 2f8xM1 ILE 64 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 2f8xM1 ILE 64 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.13 2f8xM1 ILE 64 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2f8xM1 ILE 64 HD13 -0.24 0.01 0.01 -0.04 0.88 0.62 2f8xM1 GLN 65 H -0.09 0.46 0.02 -0.55 8.47 8.31 2f8xM1 GLN 65 HA -0.04 0.04 0.55 -0.75 4.36 4.16 2f8xM1 GLN 65 HB2 -0.05 0.08 0.15 -0.04 2.15 2.28 2f8xM1 GLN 65 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 2f8xM1 GLN 65 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 2f8xM1 GLN 65 HG3 -0.05 0.06 0.05 -0.04 2.39 2.41 2f8xM1 GLN 65 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2f8xM1 GLN 65 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2f8xM1 ALA 66 H -0.06 0.55 -0.17 -0.55 8.40 8.17 2f8xM1 ALA 66 HA -0.03 0.01 0.46 -0.75 4.34 4.02 2f8xM1 ALA 66 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 2f8xM1 LYS 67 H -0.06 0.29 -0.47 -0.55 8.42 7.63 2f8xM1 LYS 67 HA -0.03 0.03 0.51 -0.75 4.32 4.07 2f8xM1 LYS 67 HB2 -0.06 0.10 0.15 -0.04 1.87 2.03 2f8xM1 LYS 67 HB3 -0.05 0.18 0.12 -0.04 1.79 2.00 2f8xM1 LYS 67 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2f8xM1 LYS 67 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2f8xM1 LYS 67 HD2 -0.03 -0.01 0.10 -0.04 1.69 1.72 2f8xM1 LYS 67 HD3 -0.03 0.01 0.04 -0.04 1.68 1.65 2f8xM1 LYS 67 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2f8xM1 LYS 67 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 2f8xM1 ALA 68 H -0.03 0.28 -0.17 -0.55 8.40 7.92 2f8xM1 ALA 68 HA -0.02 0.04 0.48 -0.75 4.34 4.09 2f8xM1 ALA 68 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2f8xM1 LYS 69 H -0.02 0.38 -0.23 -0.55 8.42 7.99 2f8xM1 LYS 69 HA -0.01 0.00 0.38 -0.75 4.32 3.93 2f8xM1 LYS 69 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2f8xM1 LYS 69 HB3 -0.02 0.11 0.04 -0.04 1.79 1.89 2f8xM1 LYS 69 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 2f8xM1 LYS 69 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2f8xM1 LYS 69 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2f8xM1 LYS 69 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.63 2f8xM1 LYS 69 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2f8xM1 LYS 69 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2f8xM1 ARG 70 H -0.02 0.23 -0.52 -0.55 8.46 7.60 2f8xM1 ARG 70 HA -0.01 0.04 0.27 -0.75 4.34 3.88 2f8xM1 ARG 70 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.87 2f8xM1 ARG 70 HB3 -0.02 0.24 0.09 -0.04 1.80 2.07 2f8xM1 ARG 70 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 2f8xM1 ARG 70 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2f8xM1 ARG 70 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2f8xM1 ARG 70 HD3 -0.01 0.07 0.05 -0.04 3.22 3.28