============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 7 1.000 -228.529 77.928 60.334 -99.200 -91.000 PHE 8 1.000 -226.322 77.988 52.028 -99.200 -91.000 HIS 12 0.900 -238.508 88.477 55.249 -99.200 -91.000 TYR 44 0.840 -223.943 102.769 57.675 -99.200 -91.000 TYR 46 0.840 -236.296 99.937 59.017 -99.200 -91.000 TYR 57 0.840 -233.723 94.350 66.899 -99.200 -91.000 PHE 89 1.000 -229.077 72.347 62.282 -99.200 -91.000 TRP 95 1.040 -238.736 76.347 60.344 -99.200 -91.000 TRP6 95 1.020 -237.604 77.849 58.935 -99.200 -91.000 PHE 101 1.000 -234.650 80.338 61.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byfA6 SER 1 HA -0.01 -0.01 0.19 -0.75 4.49 3.90 2byfA6 SER 1 HB2 -0.01 -0.13 0.11 -0.04 3.95 3.88 2byfA6 SER 1 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 2byfA6 SER 2 H -0.01 0.17 0.02 -0.55 8.46 8.08 2byfA6 SER 2 HA -0.02 0.09 0.81 -0.75 4.49 4.61 2byfA6 SER 2 HB2 -0.01 0.01 0.22 -0.04 3.95 4.13 2byfA6 SER 2 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 2byfA6 GLU 3 H -0.03 0.32 0.08 -0.55 8.60 8.43 2byfA6 GLU 3 HA -0.03 0.19 0.78 -0.75 4.29 4.48 2byfA6 GLU 3 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 2byfA6 GLU 3 HB3 -0.02 0.06 -0.22 -0.04 1.99 1.77 2byfA6 GLU 3 HG2 -0.02 0.18 -0.16 -0.04 2.34 2.30 2byfA6 GLU 3 HG3 -0.03 -0.07 -0.19 -0.04 2.34 2.01 2byfA6 GLU 4 H -0.03 0.10 0.09 -0.55 8.60 8.21 2byfA6 GLU 4 HA -0.05 0.16 0.96 -0.75 4.29 4.60 2byfA6 GLU 4 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2byfA6 GLU 4 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.83 2byfA6 GLU 4 HG2 -0.04 0.03 -0.09 -0.04 2.34 2.21 2byfA6 GLU 4 HG3 -0.03 -0.05 -0.22 -0.04 2.34 2.00 2byfA6 GLU 5 H -0.07 0.18 0.12 -0.55 8.60 8.28 2byfA6 GLU 5 HA -0.06 0.20 0.93 -0.75 4.29 4.60 2byfA6 GLU 5 HB2 -0.06 0.08 -0.01 -0.04 2.09 2.06 2byfA6 GLU 5 HB3 -0.05 0.05 -0.03 -0.04 1.99 1.91 2byfA6 GLU 5 HG2 -0.13 -0.11 0.10 -0.04 2.34 2.17 2byfA6 GLU 5 HG3 -0.10 0.06 -0.00 -0.04 2.34 2.25 2byfA6 SER 6 H -0.09 0.22 0.11 -0.55 8.46 8.15 2byfA6 SER 6 HA -0.03 -0.01 0.69 -0.75 4.49 4.38 2byfA6 SER 6 HB2 -0.22 0.07 -0.42 -0.04 3.95 3.33 2byfA6 SER 6 HB3 -0.11 -0.03 -0.30 -0.04 3.93 3.45 2byfA6 PHE 7 H 0.11 0.66 0.28 -0.55 8.34 8.83 2byfA6 PHE 7 HA -0.10 0.17 0.85 -0.75 4.62 4.79 2byfA6 PHE 7 HB2 0.16 0.04 0.07 -0.04 3.15 3.38 2byfA6 PHE 7 HB3 0.01 -0.07 0.00 -0.04 3.06 2.96 2byfA6 PHE 7 HD2 0.02 0.02 -0.37 -0.04 7.28 6.91 2byfA6 PHE 7 HE2 -0.10 0.09 -0.22 -0.04 7.38 7.12 2byfA6 PHE 7 HZ -0.30 -0.09 -0.20 -0.04 7.32 6.70 2byfA6 PHE 8 H 0.24 0.14 0.14 -0.55 8.34 8.30 2byfA6 PHE 8 HA -0.17 0.13 0.70 -0.75 4.62 4.53 2byfA6 PHE 8 HB2 0.06 -0.01 0.13 -0.04 3.15 3.29 2byfA6 PHE 8 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 2byfA6 PHE 8 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2byfA6 PHE 8 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 2byfA6 PHE 8 HZ 0.01 0.00 -0.03 -0.04 7.32 7.25 2byfA6 VAL 9 H -0.10 0.80 0.45 -0.55 8.24 8.84 2byfA6 VAL 9 HA 0.18 0.14 0.92 -0.75 4.13 4.62 2byfA6 VAL 9 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 2byfA6 VAL 9 HG13 0.19 -0.00 -0.08 -0.04 0.97 1.03 2byfA6 VAL 9 HG23 -0.80 0.01 -0.14 -0.04 0.95 -0.02 2byfA6 GLN 10 H 0.25 0.21 0.11 -0.55 8.47 8.50 2byfA6 GLN 10 HA 0.07 0.19 0.91 -0.75 4.36 4.77 2byfA6 GLN 10 HB2 0.12 0.05 0.22 -0.04 2.15 2.50 2byfA6 GLN 10 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2byfA6 GLN 10 HG2 0.02 0.01 -0.08 -0.04 2.40 2.31 2byfA6 GLN 10 HG3 0.08 -0.05 -0.19 -0.04 2.39 2.19 2byfA6 GLN 10 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 2byfA6 GLN 10 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2byfA6 VAL 11 H 0.06 0.82 0.09 -0.55 8.24 8.66 2byfA6 VAL 11 HA 0.22 0.51 1.00 -0.75 4.13 5.10 2byfA6 VAL 11 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 2byfA6 VAL 11 HG13 0.16 -0.03 -0.10 -0.04 0.97 0.96 2byfA6 VAL 11 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 2byfA6 HIS 12 H 0.26 0.40 0.32 -0.55 8.41 8.84 2byfA6 HIS 12 HA 0.04 -0.09 0.33 -0.75 4.63 4.15 2byfA6 HIS 12 HB2 0.04 -0.15 0.19 -0.04 3.26 3.31 2byfA6 HIS 12 HB3 0.01 0.27 -0.01 -0.04 3.20 3.43 2byfA6 HIS 12 HD2 0.03 -0.05 -0.07 -0.04 6.97 6.83 2byfA6 HIS 12 HE1 -0.01 -0.04 0.05 -0.04 7.75 7.71 2byfA6 ASP 13 H 0.08 0.18 0.15 -0.55 8.40 8.25 2byfA6 ASP 13 HA 0.07 0.14 0.84 -0.75 4.63 4.92 2byfA6 ASP 13 HB2 0.05 0.01 0.13 -0.04 2.71 2.87 2byfA6 ASP 13 HB3 0.06 0.33 0.13 -0.04 2.70 3.17 2byfA6 VAL 14 H -0.01 0.04 0.15 -0.55 8.24 7.87 2byfA6 VAL 14 HA -0.16 0.19 0.51 -0.75 4.13 3.92 2byfA6 VAL 14 HB -1.12 -0.03 0.05 -0.04 2.12 0.98 2byfA6 VAL 14 HG13 -0.55 0.01 0.02 -0.04 0.97 0.41 2byfA6 VAL 14 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 2byfA6 SER 15 H -0.01 -0.09 -0.10 -0.55 8.46 7.70 2byfA6 SER 15 HA 0.02 0.26 0.67 -0.75 4.49 4.68 2byfA6 SER 15 HB2 0.18 -0.02 0.04 -0.04 3.95 4.11 2byfA6 SER 15 HB3 0.54 0.06 0.04 -0.04 3.93 4.53 2byfA6 PRO 16 HA 0.05 0.15 0.33 -0.51 4.44 4.46 2byfA6 PRO 16 HB2 0.03 0.03 -0.03 -0.04 2.28 2.28 2byfA6 PRO 16 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2byfA6 PRO 16 HG2 0.05 0.02 -0.00 -0.04 2.03 2.05 2byfA6 PRO 16 HG3 0.04 0.06 0.05 -0.04 2.03 2.13 2byfA6 PRO 16 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 2byfA6 PRO 16 HD3 0.02 0.26 0.17 -0.04 3.65 4.07 2byfA6 GLU 17 H 0.07 0.02 -0.48 -0.55 8.60 7.67 2byfA6 GLU 17 HA 0.04 0.09 0.42 -0.75 4.29 4.09 2byfA6 GLU 17 HB2 0.07 -0.00 0.04 -0.04 2.09 2.15 2byfA6 GLU 17 HB3 0.08 -0.04 -0.08 -0.04 1.99 1.91 2byfA6 GLU 17 HG2 0.04 -0.00 -0.09 -0.04 2.34 2.26 2byfA6 GLU 17 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2byfA6 GLN 18 H 0.06 0.20 -0.50 -0.55 8.47 7.68 2byfA6 GLN 18 HA 0.02 0.25 0.71 -0.75 4.36 4.59 2byfA6 GLN 18 HB2 0.05 -0.11 0.07 -0.04 2.15 2.13 2byfA6 GLN 18 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.92 2byfA6 GLN 18 HG2 0.03 0.11 0.01 -0.04 2.40 2.51 2byfA6 GLN 18 HG3 0.05 -0.05 -0.31 -0.04 2.39 2.04 2byfA6 GLN 18 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 2byfA6 GLN 18 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 2byfA6 PRO 19 HA 0.06 0.08 0.29 -0.51 4.44 4.37 2byfA6 PRO 19 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 2byfA6 PRO 19 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2byfA6 PRO 19 HG2 -0.01 0.00 0.01 -0.04 2.03 1.98 2byfA6 PRO 19 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2byfA6 PRO 19 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 2byfA6 PRO 19 HD3 0.02 0.36 -0.17 -0.04 3.65 3.82 2byfA6 LEU 20 H -0.04 0.15 -0.54 -0.55 8.37 7.39 2byfA6 LEU 20 HA -0.27 0.01 0.26 -0.75 4.35 3.60 2byfA6 LEU 20 HB2 -0.13 -0.03 -0.25 -0.04 1.64 1.19 2byfA6 LEU 20 HB3 -0.10 -0.05 -0.23 -0.04 1.64 1.21 2byfA6 LEU 20 HG -0.62 0.28 0.04 -0.04 1.64 1.30 2byfA6 LEU 20 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.68 2byfA6 LEU 20 HD23 -0.36 -0.06 -0.29 -0.04 0.89 0.14 2byfA6 THR 21 H -0.03 0.43 -0.09 -0.55 8.28 8.04 2byfA6 THR 21 HA 0.00 0.13 0.94 -0.75 4.39 4.71 2byfA6 THR 21 HB 0.03 0.22 0.23 -0.04 4.32 4.75 2byfA6 THR 21 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 2byfA6 VAL 22 H 0.01 0.22 0.12 -0.55 8.24 8.04 2byfA6 VAL 22 HA 0.03 0.21 0.88 -0.75 4.13 4.50 2byfA6 VAL 22 HB 0.01 -0.01 -0.01 -0.04 2.12 2.07 2byfA6 VAL 22 HG13 0.02 0.00 0.10 -0.04 0.97 1.05 2byfA6 VAL 22 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.82 2byfA6 ILE 23 H 0.01 0.74 0.46 -0.55 8.25 8.91 2byfA6 ILE 23 HA -0.01 0.16 0.89 -0.75 4.18 4.47 2byfA6 ILE 23 HB -0.07 -0.01 -0.09 -0.04 1.89 1.68 2byfA6 ILE 23 HG12 -0.02 0.11 0.06 -0.04 1.49 1.60 2byfA6 ILE 23 HG13 -0.13 -0.11 0.03 -0.04 1.21 0.96 2byfA6 ILE 23 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.66 2byfA6 ILE 23 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.68 2byfA6 LYS 24 H -0.07 0.20 0.07 -0.55 8.42 8.07 2byfA6 LYS 24 HA -0.32 0.25 1.03 -0.75 4.32 4.53 2byfA6 LYS 24 HB2 -0.16 -0.02 0.05 -0.04 1.87 1.70 2byfA6 LYS 24 HB3 -0.20 -0.02 0.14 -0.04 1.79 1.67 2byfA6 LYS 24 HG2 -0.53 0.01 -0.42 -0.04 1.46 0.48 2byfA6 LYS 24 HG3 -1.30 -0.04 -0.23 -0.04 1.46 -0.15 2byfA6 LYS 24 HD2 -0.37 -0.01 -0.06 -0.04 1.69 1.21 2byfA6 LYS 24 HD3 -0.28 -0.03 -0.05 -0.04 1.68 1.28 2byfA6 LYS 24 HE2 -1.33 -0.01 -0.11 -0.04 2.99 1.50 2byfA6 LYS 24 HE3 -0.32 -0.02 -0.03 -0.04 2.99 2.57 2byfA6 ALA 25 H -0.49 0.40 0.08 -0.55 8.40 7.85 2byfA6 ALA 25 HA -0.13 0.18 0.69 -0.75 4.34 4.33 2byfA6 ALA 25 HB3 -0.21 -0.01 -0.01 -0.04 1.41 1.14 2byfA6 PRO 26 HA 0.02 0.19 0.45 -0.51 4.44 4.59 2byfA6 PRO 26 HB2 -0.00 -0.19 0.06 -0.04 2.28 2.11 2byfA6 PRO 26 HB3 -0.03 0.12 0.08 -0.04 2.02 2.15 2byfA6 PRO 26 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2byfA6 PRO 26 HG3 -0.03 0.14 0.07 -0.04 2.03 2.17 2byfA6 PRO 26 HD2 0.01 0.03 0.20 -0.04 3.68 3.87 2byfA6 PRO 26 HD3 -0.05 0.22 0.24 -0.04 3.65 4.02 2byfA6 ARG 27 H -0.01 0.56 0.35 -0.55 8.46 8.81 2byfA6 ARG 27 HA -0.33 0.07 0.37 -0.75 4.34 3.70 2byfA6 ARG 27 HB2 -0.40 0.02 0.09 -0.04 1.90 1.57 2byfA6 ARG 27 HB3 -1.30 0.00 0.11 -0.04 1.80 0.57 2byfA6 ARG 27 HG2 -0.12 -0.03 -0.02 -0.04 1.67 1.45 2byfA6 ARG 27 HG3 -0.04 0.15 0.04 -0.04 1.67 1.78 2byfA6 ARG 27 HD2 -0.10 0.02 -0.23 -0.04 3.22 2.88 2byfA6 ARG 27 HD3 -0.24 -0.00 -0.03 -0.04 3.22 2.91 2byfA6 VAL 28 H -0.07 -0.05 -0.74 -0.55 8.24 6.83 2byfA6 VAL 28 HA -0.11 0.18 0.77 -0.75 4.13 4.22 2byfA6 VAL 28 HB -0.05 0.00 0.07 -0.04 2.12 2.10 2byfA6 VAL 28 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.79 2byfA6 VAL 28 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 2byfA6 SER 29 H 0.04 0.48 -0.12 -0.55 8.46 8.32 2byfA6 SER 29 HA 0.00 -0.02 0.60 -0.75 4.49 4.32 2byfA6 SER 29 HB2 0.17 0.23 0.15 -0.04 3.95 4.46 2byfA6 SER 29 HB3 0.03 -0.06 -0.01 -0.04 3.93 3.85 2byfA6 THR 30 H -0.01 0.17 0.30 -0.55 8.28 8.19 2byfA6 THR 30 HA -0.04 -0.19 1.02 -0.75 4.39 4.42 2byfA6 THR 30 HB -0.02 0.13 0.16 -0.04 4.32 4.55 2byfA6 THR 30 HG23 -0.01 0.02 0.15 -0.04 1.22 1.35 2byfA6 ALA 31 H 0.00 0.11 0.12 -0.55 8.40 8.09 2byfA6 ALA 31 HA 0.02 0.08 0.19 -0.75 4.34 3.87 2byfA6 ALA 31 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2byfA6 GLN 32 H 0.02 0.30 -0.01 -0.55 8.47 8.24 2byfA6 GLN 32 HA 0.03 0.15 0.27 -0.75 4.36 4.05 2byfA6 GLN 32 HB2 0.02 0.06 0.19 -0.04 2.15 2.37 2byfA6 GLN 32 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2byfA6 GLN 32 HG2 0.04 0.06 0.04 -0.04 2.40 2.50 2byfA6 GLN 32 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 2byfA6 GLN 32 HE21 0.04 -0.12 -0.33 -0.04 6.97 6.52 2byfA6 GLN 32 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2byfA6 ASP 33 H 0.00 0.15 -0.35 -0.55 8.40 7.66 2byfA6 ASP 33 HA -0.01 0.13 0.48 -0.75 4.63 4.48 2byfA6 ASP 33 HB2 -0.00 -0.10 0.27 -0.04 2.71 2.83 2byfA6 ASP 33 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2byfA6 VAL 34 H -0.01 0.61 -0.01 -0.55 8.24 8.29 2byfA6 VAL 34 HA -0.02 0.04 0.38 -0.75 4.13 3.77 2byfA6 VAL 34 HB -0.02 -0.02 -0.09 -0.04 2.12 1.96 2byfA6 VAL 34 HG13 -0.02 0.04 -0.22 -0.04 0.97 0.73 2byfA6 VAL 34 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 2byfA6 ILE 35 H 0.00 0.53 -0.32 -0.55 8.25 7.91 2byfA6 ILE 35 HA -0.01 0.03 0.39 -0.75 4.18 3.83 2byfA6 ILE 35 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2byfA6 ILE 35 HG12 0.06 0.15 -0.13 -0.04 1.49 1.53 2byfA6 ILE 35 HG13 0.08 -0.01 -0.32 -0.04 1.21 0.92 2byfA6 ILE 35 HG23 -0.03 0.05 -0.11 -0.04 0.93 0.80 2byfA6 ILE 35 HD13 0.12 -0.02 -0.32 -0.04 0.88 0.63 2byfA6 GLN 36 H -0.03 0.45 -0.11 -0.55 8.47 8.24 2byfA6 GLN 36 HA -0.08 0.07 0.33 -0.75 4.36 3.92 2byfA6 GLN 36 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.21 2byfA6 GLN 36 HB3 -0.02 0.10 0.21 -0.04 2.02 2.26 2byfA6 GLN 36 HG2 -0.03 0.00 -0.23 -0.04 2.40 2.10 2byfA6 GLN 36 HG3 -0.04 0.04 0.05 -0.04 2.39 2.40 2byfA6 GLN 36 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2byfA6 GLN 36 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2byfA6 GLN 37 H -0.03 0.53 -0.14 -0.55 8.47 8.28 2byfA6 GLN 37 HA -0.03 0.05 0.50 -0.75 4.36 4.12 2byfA6 GLN 37 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 2byfA6 GLN 37 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 2byfA6 GLN 37 HG2 -0.04 0.01 -0.11 -0.04 2.40 2.22 2byfA6 GLN 37 HG3 -0.03 0.00 0.05 -0.04 2.39 2.37 2byfA6 GLN 37 HE21 -0.08 -0.04 -0.07 -0.04 6.97 6.74 2byfA6 GLN 37 HE22 -0.06 0.02 -0.10 -0.04 7.69 7.51 2byfA6 THR 38 H -0.04 0.61 -0.23 -0.55 8.28 8.07 2byfA6 THR 38 HA -0.02 0.01 0.52 -0.75 4.39 4.15 2byfA6 THR 38 HB -0.04 0.12 0.11 -0.04 4.32 4.48 2byfA6 THR 38 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 2byfA6 LEU 39 H -0.09 0.51 -0.15 -0.55 8.37 8.09 2byfA6 LEU 39 HA -0.13 0.02 0.44 -0.75 4.35 3.93 2byfA6 LEU 39 HB2 -0.11 -0.04 0.23 -0.04 1.64 1.68 2byfA6 LEU 39 HB3 -0.09 0.04 -0.07 -0.04 1.64 1.48 2byfA6 LEU 39 HG -0.24 0.07 -0.05 -0.04 1.64 1.38 2byfA6 LEU 39 HD13 -0.50 -0.04 -0.21 -0.04 0.93 0.14 2byfA6 LEU 39 HD23 -0.12 0.00 -0.33 -0.04 0.89 0.40 2byfA6 CYS 40 H -0.05 0.42 -0.38 -0.55 8.50 7.93 2byfA6 CYS 40 HA -0.04 0.07 0.40 -0.75 4.58 4.25 2byfA6 CYS 40 HB2 -0.03 0.16 0.14 -0.04 2.97 3.20 2byfA6 CYS 40 HB3 -0.02 -0.08 0.06 -0.04 2.97 2.89 2byfA6 LYS 41 H -0.03 0.26 -0.32 -0.55 8.42 7.78 2byfA6 LYS 41 HA 0.00 0.07 0.61 -0.75 4.32 4.25 2byfA6 LYS 41 HB2 -0.00 0.10 0.21 -0.04 1.87 2.13 2byfA6 LYS 41 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2byfA6 LYS 41 HG2 -0.02 0.28 0.07 -0.04 1.46 1.75 2byfA6 LYS 41 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 2byfA6 LYS 41 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2byfA6 LYS 41 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2byfA6 LYS 41 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2byfA6 LYS 41 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2byfA6 ALA 42 H -0.02 0.77 -0.07 -0.55 8.40 8.54 2byfA6 ALA 42 HA 0.04 -0.12 0.63 -0.75 4.34 4.13 2byfA6 ALA 42 HB3 0.02 -0.02 0.19 -0.04 1.41 1.56 2byfA6 LYS 43 H -0.00 0.51 -1.00 -0.55 8.42 7.37 2byfA6 LYS 43 HA -0.16 0.19 0.30 -0.75 4.32 3.90 2byfA6 LYS 43 HB2 -0.03 0.31 0.09 -0.04 1.87 2.19 2byfA6 LYS 43 HB3 0.05 -0.08 0.05 -0.04 1.79 1.77 2byfA6 LYS 43 HG2 -0.32 -0.05 -0.11 -0.04 1.46 0.94 2byfA6 LYS 43 HG3 -0.16 0.01 0.06 -0.04 1.46 1.34 2byfA6 LYS 43 HD2 0.08 -0.04 0.01 -0.04 1.69 1.69 2byfA6 LYS 43 HD3 0.03 0.06 0.04 -0.04 1.68 1.77 2byfA6 LYS 43 HE2 0.42 -0.03 -0.06 -0.04 2.99 3.28 2byfA6 LYS 43 HE3 0.14 -0.03 -0.00 -0.04 2.99 3.05 2byfA6 TYR 44 H 0.08 -0.03 -0.14 -0.55 8.29 7.65 2byfA6 TYR 44 HA 0.00 0.15 0.39 -0.75 4.56 4.35 2byfA6 TYR 44 HB2 0.01 -0.01 -0.06 -0.04 3.06 2.96 2byfA6 TYR 44 HB3 0.00 0.01 0.11 -0.04 2.98 3.06 2byfA6 TYR 44 HD2 -0.00 -0.06 -0.08 -0.04 7.15 6.96 2byfA6 TYR 44 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 2byfA6 SER 45 H 0.08 -0.03 -0.04 -0.55 8.46 7.93 2byfA6 SER 45 HA 0.10 0.15 0.29 -0.75 4.49 4.27 2byfA6 SER 45 HB2 0.10 -0.22 0.25 -0.04 3.95 4.03 2byfA6 SER 45 HB3 0.09 0.07 0.07 -0.04 3.93 4.12 2byfA6 TYR 46 H 0.18 0.11 0.07 -0.55 8.29 8.10 2byfA6 TYR 46 HA 0.05 0.24 0.77 -0.75 4.56 4.86 2byfA6 TYR 46 HB2 0.05 -0.21 0.13 -0.04 3.06 2.98 2byfA6 TYR 46 HB3 0.05 0.02 0.06 -0.04 2.98 3.07 2byfA6 TYR 46 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 2byfA6 TYR 46 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2byfA6 SER 47 H 0.06 0.09 -1.44 -0.55 8.46 6.63 2byfA6 SER 47 HA -0.02 0.06 -0.05 -0.75 4.49 3.73 2byfA6 SER 47 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.95 2byfA6 SER 47 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 2byfA6 ILE 48 H 0.04 0.04 -0.30 -0.55 8.25 7.48 2byfA6 ILE 48 HA 0.09 0.13 0.61 -0.75 4.18 4.26 2byfA6 ILE 48 HB 0.00 0.12 0.20 -0.04 1.89 2.18 2byfA6 ILE 48 HG12 0.27 0.09 -0.06 -0.04 1.49 1.75 2byfA6 ILE 48 HG13 0.19 -0.24 -0.06 -0.04 1.21 1.05 2byfA6 ILE 48 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 2byfA6 ILE 48 HD13 0.07 -0.02 0.01 -0.04 0.88 0.91 2byfA6 LEU 49 H -0.01 0.44 -0.06 -0.55 8.37 8.19 2byfA6 LEU 49 HA -0.06 0.20 0.70 -0.75 4.35 4.44 2byfA6 LEU 49 HB2 -0.07 -0.01 -0.07 -0.04 1.64 1.46 2byfA6 LEU 49 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 2byfA6 LEU 49 HG -0.17 -0.09 -0.74 -0.04 1.64 0.60 2byfA6 LEU 49 HD13 -0.33 0.04 0.00 -0.04 0.93 0.60 2byfA6 LEU 49 HD23 -0.29 0.06 0.04 -0.04 0.89 0.66 2byfA6 SER 50 H -0.00 0.13 0.14 -0.55 8.46 8.18 2byfA6 SER 50 HA 0.02 0.06 0.79 -0.75 4.49 4.60 2byfA6 SER 50 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2byfA6 SER 50 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 2byfA6 ASN 51 H 0.04 0.10 0.07 -0.55 8.53 8.19 2byfA6 ASN 51 HA 0.07 -0.04 0.34 -0.75 4.76 4.37 2byfA6 ASN 51 HB2 0.17 0.30 0.30 -0.04 2.88 3.62 2byfA6 ASN 51 HB3 0.20 -0.03 0.15 -0.04 2.79 3.06 2byfA6 ASN 51 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2byfA6 ASN 51 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2byfA6 PRO 52 HA -0.02 0.25 0.36 -0.51 4.44 4.52 2byfA6 PRO 52 HB2 -0.02 -0.02 0.08 -0.04 2.28 2.28 2byfA6 PRO 52 HB3 -0.02 0.15 0.03 -0.04 2.02 2.14 2byfA6 PRO 52 HG2 0.00 -0.04 -0.08 -0.04 2.03 1.88 2byfA6 PRO 52 HG3 -0.00 0.09 0.06 -0.04 2.03 2.13 2byfA6 PRO 52 HD2 0.03 0.00 0.13 -0.04 3.68 3.80 2byfA6 PRO 52 HD3 0.02 0.13 0.11 -0.04 3.65 3.88 2byfA6 ASN 53 H 0.07 0.01 -0.62 -0.55 8.53 7.44 2byfA6 ASN 53 HA 0.02 0.25 0.83 -0.75 4.76 5.11 2byfA6 ASN 53 HB2 0.04 -0.06 -0.00 -0.04 2.88 2.82 2byfA6 ASN 53 HB3 0.03 0.06 -0.00 -0.04 2.79 2.84 2byfA6 ASN 53 HD21 0.04 0.01 -0.09 -0.04 7.03 6.96 2byfA6 ASN 53 HD22 0.05 0.04 -0.05 -0.04 7.74 7.73 2byfA6 PRO 54 HA 0.01 0.15 0.24 -0.51 4.44 4.33 2byfA6 PRO 54 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 2byfA6 PRO 54 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 2byfA6 PRO 54 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 2byfA6 PRO 54 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2byfA6 PRO 54 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2byfA6 PRO 54 HD3 -0.01 0.36 0.26 -0.04 3.65 4.22 2byfA6 SER 55 H 0.06 0.12 -0.45 -0.55 8.46 7.65 2byfA6 SER 55 HA 0.06 0.17 0.47 -0.75 4.49 4.43 2byfA6 SER 55 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2byfA6 SER 55 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 2byfA6 ASP 56 H 0.16 0.26 -0.46 -0.55 8.40 7.82 2byfA6 ASP 56 HA 0.02 0.19 0.87 -0.75 4.63 4.95 2byfA6 ASP 56 HB2 0.08 0.15 0.04 -0.04 2.71 2.94 2byfA6 ASP 56 HB3 -0.05 -0.08 0.15 -0.04 2.70 2.68 2byfA6 TYR 57 H 0.23 0.29 -0.13 -0.55 8.29 8.13 2byfA6 TYR 57 HA 0.02 0.09 1.14 -0.75 4.56 5.06 2byfA6 TYR 57 HB2 0.02 0.04 0.12 -0.04 3.06 3.20 2byfA6 TYR 57 HB3 0.03 0.02 0.05 -0.04 2.98 3.05 2byfA6 TYR 57 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.03 2byfA6 TYR 57 HE2 0.03 0.08 -0.09 -0.04 6.85 6.83 2byfA6 VAL 58 H 0.12 0.70 0.23 -0.55 8.24 8.73 2byfA6 VAL 58 HA 0.10 0.10 0.55 -0.75 4.13 4.12 2byfA6 VAL 58 HB 0.07 0.10 -0.02 -0.04 2.12 2.23 2byfA6 VAL 58 HG13 0.05 0.03 -0.04 -0.04 0.97 0.97 2byfA6 VAL 58 HG23 0.03 -0.03 -0.35 -0.04 0.95 0.56 2byfA6 LEU 59 H 0.10 0.12 0.10 -0.55 8.37 8.15 2byfA6 LEU 59 HA 0.15 0.36 0.98 -0.75 4.35 5.09 2byfA6 LEU 59 HB2 0.12 0.04 -0.07 -0.04 1.64 1.69 2byfA6 LEU 59 HB3 0.14 -0.14 0.03 -0.04 1.64 1.63 2byfA6 LEU 59 HG 0.36 0.10 -0.19 -0.04 1.64 1.87 2byfA6 LEU 59 HD13 0.21 0.05 -0.40 -0.04 0.93 0.76 2byfA6 LEU 59 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.74 2byfA6 LEU 60 H 0.19 0.61 0.32 -0.55 8.37 8.95 2byfA6 LEU 60 HA 0.13 0.16 1.11 -0.75 4.35 5.00 2byfA6 LEU 60 HB2 0.09 -0.06 0.24 -0.04 1.64 1.86 2byfA6 LEU 60 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 2byfA6 LEU 60 HG 0.02 0.01 -0.12 -0.04 1.64 1.50 2byfA6 LEU 60 HD13 0.03 -0.03 -0.26 -0.04 0.93 0.63 2byfA6 LEU 60 HD23 0.07 0.02 -0.39 -0.04 0.89 0.55 2byfA6 GLU 61 H 0.19 0.33 0.05 -0.55 8.60 8.63 2byfA6 GLU 61 HA 0.24 0.16 0.91 -0.75 4.29 4.85 2byfA6 GLU 61 HB2 0.73 0.07 -0.03 -0.04 2.09 2.82 2byfA6 GLU 61 HB3 0.44 -0.08 -0.02 -0.04 1.99 2.29 2byfA6 GLU 61 HG2 0.19 -0.04 -0.10 -0.04 2.34 2.35 2byfA6 GLU 61 HG3 0.23 0.00 0.17 -0.04 2.34 2.70 2byfA6 GLU 62 H -0.06 0.52 0.05 -0.55 8.60 8.57 2byfA6 GLU 62 HA -0.21 0.21 0.98 -0.75 4.29 4.51 2byfA6 GLU 62 HB2 -0.09 -0.06 0.02 -0.04 2.09 1.92 2byfA6 GLU 62 HB3 -0.17 0.17 0.22 -0.04 1.99 2.17 2byfA6 GLU 62 HG2 -0.20 0.01 -0.43 -0.04 2.34 1.68 2byfA6 GLU 62 HG3 -0.12 0.01 -0.16 -0.04 2.34 2.03 2byfA6 VAL 63 H -0.44 0.86 0.25 -0.55 8.24 8.36 2byfA6 VAL 63 HA -1.27 0.06 0.86 -0.75 4.13 3.02 2byfA6 VAL 63 HB -2.11 0.06 -0.10 -0.04 2.12 -0.08 2byfA6 VAL 63 HG13 -0.33 0.04 0.05 -0.04 0.97 0.69 2byfA6 VAL 63 HG23 -0.30 -0.14 -0.38 -0.04 0.95 0.09 2byfA6 VAL 64 H -0.43 0.24 -0.37 -0.55 8.24 7.13 2byfA6 VAL 64 HA -0.17 0.13 0.56 -0.75 4.13 3.89 2byfA6 VAL 64 HB -0.14 0.31 0.16 -0.04 2.12 2.41 2byfA6 VAL 64 HG13 -0.08 -0.04 -0.44 -0.04 0.97 0.38 2byfA6 VAL 64 HG23 -0.14 -0.03 -0.07 -0.04 0.95 0.66 2byfA6 LYS 65 H -0.12 0.60 0.21 -0.55 8.42 8.55 2byfA6 LYS 65 HA -0.07 0.14 0.93 -0.75 4.32 4.56 2byfA6 LYS 65 HB2 -0.04 0.04 0.10 -0.04 1.87 1.92 2byfA6 LYS 65 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.68 2byfA6 LYS 65 HG2 -0.08 0.14 0.19 -0.04 1.46 1.67 2byfA6 LYS 65 HG3 -0.05 -0.07 0.20 -0.04 1.46 1.49 2byfA6 LYS 65 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 2byfA6 LYS 65 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 2byfA6 LYS 65 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2byfA6 LYS 65 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2byfA6 ASP 66 H -0.05 0.22 0.06 -0.55 8.40 8.08 2byfA6 ASP 66 HA -0.04 -0.10 0.45 -0.75 4.63 4.19 2byfA6 ASP 66 HB2 -0.03 0.02 0.06 -0.04 2.71 2.71 2byfA6 ASP 66 HB3 -0.02 0.02 0.09 -0.04 2.70 2.74 2byfA6 THR 67 H -0.02 0.15 0.17 -0.55 8.28 8.02 2byfA6 THR 67 HA -0.02 0.24 0.91 -0.75 4.39 4.78 2byfA6 THR 67 HB -0.02 0.15 -0.05 -0.04 4.32 4.36 2byfA6 THR 67 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 2byfA6 THR 68 H -0.01 0.23 0.16 -0.55 8.28 8.11 2byfA6 THR 68 HA -0.01 0.16 0.54 -0.75 4.39 4.33 2byfA6 THR 68 HB -0.01 0.01 0.03 -0.04 4.32 4.32 2byfA6 THR 68 HG23 -0.00 0.02 0.09 -0.04 1.22 1.28 2byfA6 ASN 69 H -0.01 -0.01 -0.46 -0.55 8.53 7.50 2byfA6 ASN 69 HA -0.01 0.13 0.34 -0.75 4.76 4.48 2byfA6 ASN 69 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 2byfA6 ASN 69 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.83 2byfA6 ASN 69 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2byfA6 ASN 69 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2byfA6 LYS 70 H -0.01 0.13 -0.81 -0.55 8.42 7.18 2byfA6 LYS 70 HA -0.01 0.32 0.23 -0.75 4.32 4.11 2byfA6 LYS 70 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2byfA6 LYS 70 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 2byfA6 LYS 70 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 2byfA6 LYS 70 HG3 -0.01 0.28 0.12 -0.04 1.46 1.81 2byfA6 LYS 70 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2byfA6 LYS 70 HD3 -0.02 -0.11 0.05 -0.04 1.68 1.57 2byfA6 LYS 70 HE2 -0.01 0.00 0.04 -0.04 2.99 2.99 2byfA6 LYS 70 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.91 2byfA6 LYS 71 H -0.01 -0.01 0.26 -0.55 8.42 8.11 2byfA6 LYS 71 HA -0.01 0.13 0.58 -0.75 4.32 4.27 2byfA6 LYS 71 HB2 -0.01 -0.13 0.18 -0.04 1.87 1.87 2byfA6 LYS 71 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2byfA6 LYS 71 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 2byfA6 LYS 71 HG3 -0.01 0.09 -0.63 -0.04 1.46 0.88 2byfA6 LYS 71 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2byfA6 LYS 71 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2byfA6 LYS 71 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.90 2byfA6 LYS 71 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2byfA6 THR 72 H -0.01 0.09 0.26 -0.55 8.28 8.07 2byfA6 THR 72 HA -0.01 0.25 0.87 -0.75 4.39 4.74 2byfA6 THR 72 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2byfA6 THR 72 HG23 -0.01 0.01 0.05 -0.04 1.22 1.22 2byfA6 THR 73 H -0.01 -0.08 0.17 -0.55 8.28 7.81 2byfA6 THR 73 HA -0.01 0.12 0.65 -0.75 4.39 4.39 2byfA6 THR 73 HB -0.01 -0.05 -0.04 -0.04 4.32 4.18 2byfA6 THR 73 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.14 2byfA6 THR 74 H -0.02 0.14 0.15 -0.55 8.28 8.01 2byfA6 THR 74 HA -0.02 0.14 0.62 -0.75 4.39 4.37 2byfA6 THR 74 HB -0.02 0.07 0.07 -0.04 4.32 4.40 2byfA6 THR 74 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2byfA6 PRO 75 HA -0.03 -0.04 0.45 -0.51 4.44 4.31 2byfA6 PRO 75 HB2 -0.04 0.03 -0.09 -0.04 2.28 2.14 2byfA6 PRO 75 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 2byfA6 PRO 75 HG2 -0.02 0.07 0.06 -0.04 2.03 2.09 2byfA6 PRO 75 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 2byfA6 PRO 75 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2byfA6 PRO 75 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2byfA6 LYS 76 H -0.05 0.21 -0.07 -0.55 8.42 7.96 2byfA6 LYS 76 HA -0.05 0.18 0.60 -0.75 4.32 4.29 2byfA6 LYS 76 HB2 -0.04 0.05 -0.02 -0.04 1.87 1.82 2byfA6 LYS 76 HB3 -0.05 0.18 0.21 -0.04 1.79 2.09 2byfA6 LYS 76 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2byfA6 LYS 76 HG3 -0.06 0.03 -0.35 -0.04 1.46 1.04 2byfA6 LYS 76 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2byfA6 LYS 76 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2byfA6 LYS 76 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2byfA6 LYS 76 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2byfA6 SER 77 H -0.07 0.24 0.10 -0.55 8.46 8.19 2byfA6 SER 77 HA -0.15 -0.01 0.43 -0.75 4.49 4.01 2byfA6 SER 77 HB2 -0.12 -0.02 -0.17 -0.04 3.95 3.59 2byfA6 SER 77 HB3 -0.10 0.03 -0.05 -0.04 3.93 3.77 2byfA6 SER 78 H -0.19 0.59 0.07 -0.55 8.46 8.39 2byfA6 SER 78 HA -0.09 0.15 0.92 -0.75 4.49 4.72 2byfA6 SER 78 HB2 -0.15 0.02 0.27 -0.04 3.95 4.05 2byfA6 SER 78 HB3 -0.08 0.00 0.05 -0.04 3.93 3.87 2byfA6 GLN 79 H -0.07 0.22 0.03 -0.55 8.47 8.10 2byfA6 GLN 79 HA -0.10 0.02 0.60 -0.75 4.36 4.12 2byfA6 GLN 79 HB2 -0.07 -0.00 -0.06 -0.04 2.15 1.97 2byfA6 GLN 79 HB3 -0.05 0.02 0.04 -0.04 2.02 2.00 2byfA6 GLN 79 HG2 -0.01 0.04 -0.29 -0.04 2.40 2.10 2byfA6 GLN 79 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.18 2byfA6 GLN 79 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 2byfA6 GLN 79 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.51 2byfA6 ARG 80 H -0.01 0.28 -0.06 -0.55 8.46 8.12 2byfA6 ARG 80 HA 0.02 0.17 0.86 -0.75 4.34 4.64 2byfA6 ARG 80 HB2 0.02 0.04 -0.09 -0.04 1.90 1.83 2byfA6 ARG 80 HB3 0.08 0.07 0.09 -0.04 1.80 2.01 2byfA6 ARG 80 HG2 0.06 0.07 -0.00 -0.04 1.67 1.76 2byfA6 ARG 80 HG3 0.04 -0.01 0.09 -0.04 1.67 1.75 2byfA6 ARG 80 HD2 0.06 0.02 -0.01 -0.04 3.22 3.25 2byfA6 ARG 80 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 2byfA6 VAL 81 H 0.04 0.19 0.15 -0.55 8.24 8.08 2byfA6 VAL 81 HA 0.08 0.16 1.06 -0.75 4.13 4.68 2byfA6 VAL 81 HB 0.04 0.01 -0.05 -0.04 2.12 2.09 2byfA6 VAL 81 HG13 0.05 0.02 -0.07 -0.04 0.97 0.92 2byfA6 VAL 81 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 2byfA6 LEU 82 H 0.10 0.59 0.35 -0.55 8.37 8.86 2byfA6 LEU 82 HA 0.08 0.11 0.74 -0.75 4.35 4.53 2byfA6 LEU 82 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 2byfA6 LEU 82 HB3 0.09 -0.12 0.05 -0.04 1.64 1.62 2byfA6 LEU 82 HG 0.19 -0.06 -0.16 -0.04 1.64 1.57 2byfA6 LEU 82 HD13 0.26 -0.05 -0.30 -0.04 0.93 0.80 2byfA6 LEU 82 HD23 0.17 0.03 -0.16 -0.04 0.89 0.90 2byfA6 LEU 83 H 0.05 0.11 0.16 -0.55 8.37 8.14 2byfA6 LEU 83 HA 0.04 0.28 0.80 -0.75 4.35 4.72 2byfA6 LEU 83 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 2byfA6 LEU 83 HB3 0.02 -0.15 0.19 -0.04 1.64 1.67 2byfA6 LEU 83 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2byfA6 LEU 83 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 2byfA6 LEU 83 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2byfA6 ASP 84 H 0.03 0.23 0.14 -0.55 8.40 8.26 2byfA6 ASP 84 HA 0.03 0.08 0.37 -0.75 4.63 4.36 2byfA6 ASP 84 HB2 0.02 -0.01 0.17 -0.04 2.71 2.84 2byfA6 ASP 84 HB3 0.02 0.04 0.06 -0.04 2.70 2.77 2byfA6 GLN 85 H 0.02 0.16 -0.12 -0.55 8.47 7.98 2byfA6 GLN 85 HA 0.01 0.11 0.93 -0.75 4.36 4.65 2byfA6 GLN 85 HB2 0.00 0.08 0.21 -0.04 2.15 2.39 2byfA6 GLN 85 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 2byfA6 GLN 85 HG2 0.01 -0.08 0.05 -0.04 2.40 2.33 2byfA6 GLN 85 HG3 0.01 0.05 -0.03 -0.04 2.39 2.38 2byfA6 GLN 85 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 2byfA6 GLN 85 HE22 0.00 0.05 0.01 -0.04 7.69 7.72 2byfA6 GLU 86 H 0.03 0.32 -0.44 -0.55 8.60 7.96 2byfA6 GLU 86 HA 0.02 0.21 0.60 -0.75 4.29 4.37 2byfA6 GLU 86 HB2 0.04 -0.27 0.16 -0.04 2.09 1.98 2byfA6 GLU 86 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 2byfA6 GLU 86 HG2 0.07 0.03 0.10 -0.04 2.34 2.50 2byfA6 GLU 86 HG3 0.06 0.10 0.06 -0.04 2.34 2.52 2byfA6 CYS 87 H 0.00 -0.12 -0.29 -0.55 8.50 7.55 2byfA6 CYS 87 HA -0.03 -0.09 0.39 -0.75 4.58 4.09 2byfA6 CYS 87 HB2 -0.02 0.23 -0.11 -0.04 2.97 3.02 2byfA6 CYS 87 HB3 -0.03 -0.06 -0.03 -0.04 2.97 2.81 2byfA6 VAL 88 H -0.10 0.39 0.30 -0.55 8.24 8.29 2byfA6 VAL 88 HA -0.27 0.10 0.33 -0.75 4.13 3.54 2byfA6 VAL 88 HB -0.10 0.30 0.08 -0.04 2.12 2.36 2byfA6 VAL 88 HG13 -1.14 0.01 -0.15 -0.04 0.97 -0.35 2byfA6 VAL 88 HG23 -0.15 -0.10 -0.31 -0.04 0.95 0.35 2byfA6 PHE 89 H -0.25 0.19 -0.02 -0.55 8.34 7.71 2byfA6 PHE 89 HA -0.84 0.12 0.44 -0.75 4.62 3.59 2byfA6 PHE 89 HB2 -1.38 -0.05 0.12 -0.04 3.15 1.80 2byfA6 PHE 89 HB3 -0.48 0.22 0.18 -0.04 3.06 2.94 2byfA6 PHE 89 HD2 -0.41 -0.03 -0.09 -0.04 7.28 6.71 2byfA6 PHE 89 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.20 2byfA6 PHE 89 HZ -0.08 0.02 -0.03 -0.04 7.32 7.19 2byfA6 GLN 90 H -0.08 -0.01 -0.27 -0.55 8.47 7.57 2byfA6 GLN 90 HA -0.22 0.10 0.44 -0.75 4.36 3.94 2byfA6 GLN 90 HB2 -0.02 -0.15 0.04 -0.04 2.15 1.98 2byfA6 GLN 90 HB3 -0.05 0.24 -0.03 -0.04 2.02 2.15 2byfA6 GLN 90 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 2byfA6 GLN 90 HG3 -0.00 0.00 -0.02 -0.04 2.39 2.33 2byfA6 GLN 90 HE21 -0.08 -0.02 0.04 -0.04 6.97 6.86 2byfA6 GLN 90 HE22 -0.06 0.04 -0.01 -0.04 7.69 7.62 2byfA6 ALA 91 H -0.12 0.37 -0.33 -0.55 8.40 7.77 2byfA6 ALA 91 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2byfA6 ALA 91 HB3 0.22 0.04 0.08 -0.04 1.41 1.70 2byfA6 GLN 92 H -0.35 0.50 -0.22 -0.55 8.47 7.85 2byfA6 GLN 92 HA -2.08 -0.01 0.36 -0.75 4.36 1.88 2byfA6 GLN 92 HB2 -0.35 0.11 0.20 -0.04 2.15 2.07 2byfA6 GLN 92 HB3 -0.55 0.07 0.04 -0.04 2.02 1.54 2byfA6 GLN 92 HG2 -0.43 0.00 0.08 -0.04 2.40 2.01 2byfA6 GLN 92 HG3 -0.87 -0.06 0.05 -0.04 2.39 1.47 2byfA6 GLN 92 HE21 0.29 -0.10 0.06 -0.04 6.97 7.18 2byfA6 GLN 92 HE22 0.42 0.44 0.16 -0.04 7.69 8.66 2byfA6 SER 93 H -0.51 0.33 -0.50 -0.55 8.46 7.23 2byfA6 SER 93 HA -0.26 0.06 0.50 -0.75 4.49 4.04 2byfA6 SER 93 HB2 -0.65 -0.00 0.11 -0.04 3.95 3.37 2byfA6 SER 93 HB3 -0.28 0.13 0.11 -0.04 3.93 3.85 2byfA6 LYS 94 H -0.19 0.34 -0.48 -0.55 8.42 7.54 2byfA6 LYS 94 HA 0.02 0.05 0.61 -0.75 4.32 4.25 2byfA6 LYS 94 HB2 0.17 0.12 0.07 -0.04 1.87 2.19 2byfA6 LYS 94 HB3 0.09 -0.10 0.09 -0.04 1.79 1.83 2byfA6 LYS 94 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.34 2byfA6 LYS 94 HG3 -0.06 0.39 0.19 -0.04 1.46 1.94 2byfA6 LYS 94 HD2 0.10 -0.02 0.06 -0.04 1.69 1.78 2byfA6 LYS 94 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 2byfA6 LYS 94 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 2byfA6 LYS 94 HE3 -0.02 -0.02 -0.63 -0.04 2.99 2.28 2byfA6 TRP 95 H 0.08 0.19 -0.41 -0.55 7.97 7.29 2byfA6 TRP 95 HA -0.04 -0.05 0.24 -0.75 4.62 4.01 2byfA6 TRP 95 HB2 -0.03 0.30 0.20 -0.04 3.23 3.65 2byfA6 TRP 95 HB3 -0.04 0.01 0.11 -0.04 3.23 3.27 2byfA6 TRP 95 HD1 -0.04 -0.03 -0.17 -0.04 7.22 6.94 2byfA6 TRP 95 HE1 -0.11 -0.08 -0.25 -0.04 10.20 9.72 2byfA6 TRP 95 HE3 -0.04 0.14 0.16 -0.04 7.59 7.81 2byfA6 TRP 95 HZ2 -1.27 -0.08 -0.20 -0.04 7.44 5.85 2byfA6 TRP 95 HZ3 -0.07 0.12 -0.11 -0.04 7.13 7.02 2byfA6 TRP 95 HH2 -0.77 -0.13 -0.37 -0.04 7.19 5.87 2byfA6 LYS 96 H 0.05 0.09 0.09 -0.55 8.42 8.09 2byfA6 LYS 96 HA 0.06 0.23 0.82 -0.75 4.32 4.67 2byfA6 LYS 96 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.84 2byfA6 LYS 96 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2byfA6 LYS 96 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 2byfA6 LYS 96 HG3 0.07 0.15 -0.20 -0.04 1.46 1.44 2byfA6 LYS 96 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2byfA6 LYS 96 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 2byfA6 LYS 96 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 2byfA6 LYS 96 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 2byfA6 GLY 97 H 0.11 0.25 -0.22 -0.55 8.43 8.02 2byfA6 GLY 97 HA2 -0.06 0.24 0.24 -0.51 4.01 3.91 2byfA6 GLY 97 HA3 0.01 0.06 0.43 -0.51 4.01 4.00 2byfA6 ALA 98 H -0.04 0.28 0.21 -0.55 8.40 8.30 2byfA6 ALA 98 HA 0.16 0.16 0.95 -0.75 4.34 4.86 2byfA6 ALA 98 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 2byfA6 GLY 99 H -0.22 0.21 0.16 -0.55 8.43 8.03 2byfA6 GLY 99 HA2 -1.26 0.33 0.65 -0.51 4.01 3.22 2byfA6 GLY 99 HA3 -0.38 0.10 0.94 -0.51 4.01 4.15 2byfA6 LYS 100 H -0.49 0.71 0.36 -0.55 8.42 8.44 2byfA6 LYS 100 HA 0.23 0.09 0.83 -0.75 4.32 4.70 2byfA6 LYS 100 HB2 0.12 -0.10 -0.02 -0.04 1.87 1.83 2byfA6 LYS 100 HB3 0.21 0.14 0.07 -0.04 1.79 2.17 2byfA6 LYS 100 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 2byfA6 LYS 100 HG3 0.03 0.15 -0.61 -0.04 1.46 0.99 2byfA6 LYS 100 HD2 0.39 -0.02 -0.08 -0.04 1.69 1.94 2byfA6 LYS 100 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 2byfA6 LYS 100 HE2 0.08 0.00 -0.09 -0.04 2.99 2.95 2byfA6 LYS 100 HE3 0.00 0.05 -0.13 -0.04 2.99 2.87 2byfA6 PHE 101 H 0.42 0.29 0.24 -0.55 8.34 8.74 2byfA6 PHE 101 HA 0.28 0.44 1.26 -0.75 4.62 5.84 2byfA6 PHE 101 HB2 0.18 -0.03 0.09 -0.04 3.15 3.35 2byfA6 PHE 101 HB3 0.17 -0.06 -0.01 -0.04 3.06 3.13 2byfA6 PHE 101 HD2 0.23 -0.02 -0.08 -0.04 7.28 7.36 2byfA6 PHE 101 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 2byfA6 PHE 101 HZ -0.75 0.05 -0.00 -0.04 7.32 6.57 2byfA6 ILE 102 H 0.22 0.47 0.35 -0.55 8.25 8.75 2byfA6 ILE 102 HA 0.20 0.11 1.01 -0.75 4.18 4.75 2byfA6 ILE 102 HB 0.05 -0.07 0.12 -0.04 1.89 1.95 2byfA6 ILE 102 HG12 -0.19 0.03 -0.05 -0.04 1.49 1.24 2byfA6 ILE 102 HG13 0.09 0.01 -0.06 -0.04 1.21 1.21 2byfA6 ILE 102 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.67 2byfA6 ILE 102 HD13 0.07 -0.05 -0.29 -0.04 0.88 0.57 2byfA6 LEU 103 H 0.14 0.32 0.15 -0.55 8.37 8.44 2byfA6 LEU 103 HA 0.16 0.06 0.74 -0.75 4.35 4.55 2byfA6 LEU 103 HB2 0.11 0.16 0.16 -0.04 1.64 2.03 2byfA6 LEU 103 HB3 0.21 0.01 -0.06 -0.04 1.64 1.76 2byfA6 LEU 103 HG 0.10 -0.03 -0.00 -0.04 1.64 1.67 2byfA6 LEU 103 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 2byfA6 LEU 103 HD23 -0.12 0.04 -0.04 -0.04 0.89 0.73 2byfA6 LYS 104 H 0.18 0.60 0.39 -0.55 8.42 9.04 2byfA6 LYS 104 HA 0.03 0.16 0.55 -0.75 4.32 4.31 2byfA6 LYS 104 HB2 0.03 0.05 -0.29 -0.04 1.87 1.62 2byfA6 LYS 104 HB3 0.03 -0.01 -0.11 -0.04 1.79 1.66 2byfA6 LYS 104 HG2 -0.03 -0.23 0.12 -0.04 1.46 1.28 2byfA6 LYS 104 HG3 -0.02 0.09 0.10 -0.04 1.46 1.58 2byfA6 LYS 104 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.52 2byfA6 LYS 104 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.58 2byfA6 LYS 104 HE2 -0.00 -0.01 -0.15 -0.04 2.99 2.78 2byfA6 LYS 104 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2byfA6 LEU 105 H -0.09 0.21 0.15 -0.55 8.37 8.10 2byfA6 LEU 105 HA -0.26 0.24 1.22 -0.75 4.35 4.79 2byfA6 LEU 105 HB2 -0.18 0.02 0.14 -0.04 1.64 1.58 2byfA6 LEU 105 HB3 -0.15 -0.21 0.03 -0.04 1.64 1.26 2byfA6 LEU 105 HG -0.44 0.26 0.02 -0.04 1.64 1.44 2byfA6 LEU 105 HD13 -1.05 0.02 -0.21 -0.04 0.93 -0.35 2byfA6 LEU 105 HD23 -0.17 -0.00 -0.02 -0.04 0.89 0.66 2byfA6 LYS 106 H -0.05 0.60 0.09 -0.55 8.42 8.51 2byfA6 LYS 106 HA -0.00 0.09 0.29 -0.75 4.32 3.94 2byfA6 LYS 106 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 2byfA6 LYS 106 HB3 0.03 0.04 -0.25 -0.04 1.79 1.57 2byfA6 LYS 106 HG2 -0.01 0.17 -0.25 -0.04 1.46 1.33 2byfA6 LYS 106 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 2byfA6 LYS 106 HD2 0.05 0.20 -0.38 -0.04 1.69 1.51 2byfA6 LYS 106 HD3 0.03 0.37 -0.25 -0.04 1.68 1.79 2byfA6 LYS 106 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2byfA6 LYS 106 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.82 2byfA6 GLU 107 H -0.05 0.23 -0.07 -0.55 8.60 8.16 2byfA6 GLU 107 HA -0.01 0.18 0.51 -0.75 4.29 4.21 2byfA6 GLU 107 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2byfA6 GLU 107 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2byfA6 GLU 107 HG2 -0.07 -0.03 0.08 -0.04 2.34 2.28 2byfA6 GLU 107 HG3 -0.05 0.04 -0.18 -0.04 2.34 2.11 2byfA6 GLN 108 H -0.05 0.09 -0.59 -0.55 8.47 7.38 2byfA6 GLN 108 HA -0.03 0.23 0.78 -0.75 4.36 4.59 2byfA6 GLN 108 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.06 2byfA6 GLN 108 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2byfA6 GLN 108 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.32 2byfA6 GLN 108 HG3 -0.03 0.02 -0.06 -0.04 2.39 2.28 2byfA6 GLN 108 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2byfA6 GLN 108 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 2byfA6 VAL 109 H -0.02 0.21 -0.17 -0.55 8.24 7.71 2byfA6 VAL 109 HA -0.01 0.14 0.63 -0.75 4.13 4.14 2byfA6 VAL 109 HB 0.00 -0.00 0.11 -0.04 2.12 2.18 2byfA6 VAL 109 HG13 0.01 -0.02 0.06 -0.04 0.97 0.98 2byfA6 VAL 109 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 2byfA6 GLN 110 H -0.01 0.06 -0.94 -0.55 8.47 7.03 2byfA6 GLN 110 HA -0.00 -0.02 0.64 -0.75 4.36 4.22 2byfA6 GLN 110 HB2 -0.01 0.12 0.10 -0.04 2.15 2.32 2byfA6 GLN 110 HB3 -0.00 0.43 0.30 -0.04 2.02 2.70 2byfA6 GLN 110 HG2 -0.01 0.07 0.26 -0.04 2.40 2.68 2byfA6 GLN 110 HG3 -0.01 -0.03 0.14 -0.04 2.39 2.45 2byfA6 GLN 110 HE21 0.00 0.23 -0.17 -0.04 6.97 6.98 2byfA6 GLN 110 HE22 0.01 -0.11 -0.05 -0.04 7.69 7.49 2byfA6 ALA 111 H -0.00 0.66 -0.69 -0.55 8.40 7.82 2byfA6 ALA 111 HA -0.01 0.13 0.27 -0.75 4.34 3.98 2byfA6 ALA 111 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2byfA6 SER 112 H -0.00 -0.08 -0.40 -0.55 8.46 7.43 2byfA6 SER 112 HA -0.00 0.23 0.86 -0.75 4.49 4.82 2byfA6 SER 112 HB2 0.00 -0.03 0.00 -0.04 3.95 3.88 2byfA6 SER 112 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2byfA6 ARG 113 H 0.00 -0.06 -0.06 -0.55 8.46 7.79 2byfA6 ARG 113 HA 0.00 0.14 0.82 -0.75 4.34 4.55 2byfA6 ARG 113 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.83 2byfA6 ARG 113 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 2byfA6 ARG 113 HG2 0.00 0.14 -0.42 -0.04 1.67 1.35 2byfA6 ARG 113 HG3 0.00 -0.02 -0.14 -0.04 1.67 1.47 2byfA6 ARG 113 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 2byfA6 ARG 113 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2byfA6 GLU 114 H 0.00 0.19 0.06 -0.55 8.60 8.30 2byfA6 GLU 114 HA -0.00 0.24 0.94 -0.75 4.29 4.71 2byfA6 GLU 114 HB2 -0.00 0.07 0.01 -0.04 2.09 2.13 2byfA6 GLU 114 HB3 -0.00 -0.12 0.19 -0.04 1.99 2.02 2byfA6 GLU 114 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.09 2byfA6 GLU 114 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2byfA6 ASP 115 H 0.00 0.25 0.19 -0.55 8.40 8.29 2byfA6 ASP 115 HA 0.00 0.06 0.19 -0.75 4.63 4.13 2byfA6 ASP 115 HB2 0.00 0.25 -0.01 -0.04 2.71 2.91 2byfA6 ASP 115 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 2byfA6 LYS 116 H 0.00 0.26 0.05 -0.55 8.42 8.17 2byfA6 LYS 116 HA 0.00 0.25 0.74 -0.75 4.32 4.56 2byfA6 LYS 116 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2byfA6 LYS 116 HB3 0.00 0.07 -0.16 -0.04 1.79 1.66 2byfA6 LYS 116 HG2 0.00 -0.08 -0.00 -0.04 1.46 1.34 2byfA6 LYS 116 HG3 0.00 0.03 0.05 -0.04 1.46 1.49 2byfA6 LYS 116 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2byfA6 LYS 116 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 2byfA6 LYS 116 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2byfA6 LYS 116 HE3 0.00 0.00 0.00 -0.04 2.99 2.96