============================================================================= 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 -228.330 77.799 60.160 -99.200 -91.000 PHE 8 1.000 -224.819 78.858 52.457 -99.200 -91.000 HIS 12 0.900 -238.362 88.783 54.649 -99.200 -91.000 TYR 44 0.840 -221.588 104.101 57.861 -99.200 -91.000 TYR 46 0.840 -233.438 102.595 57.856 -99.200 -91.000 TYR 57 0.840 -233.020 94.340 67.596 -99.200 -91.000 PHE 89 1.000 -228.777 72.739 61.950 -99.200 -91.000 TRP 95 1.040 -238.833 76.096 60.788 -99.200 -91.000 TRP6 95 1.020 -237.923 77.777 59.421 -99.200 -91.000 PHE 101 1.000 -234.782 80.505 61.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byfA16 SER 1 HA -0.01 0.04 0.23 -0.75 4.49 4.00 2byfA16 SER 1 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2byfA16 SER 1 HB3 -0.02 -0.13 0.12 -0.04 3.93 3.86 2byfA16 SER 2 H -0.02 0.14 0.06 -0.55 8.46 8.09 2byfA16 SER 2 HA -0.02 0.18 0.53 -0.75 4.49 4.43 2byfA16 SER 2 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 2byfA16 SER 2 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 2byfA16 GLU 3 H -0.01 0.28 -0.89 -0.55 8.60 7.43 2byfA16 GLU 3 HA -0.01 0.04 0.21 -0.75 4.29 3.77 2byfA16 GLU 3 HB2 -0.01 0.14 0.22 -0.04 2.09 2.40 2byfA16 GLU 3 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.06 2byfA16 GLU 3 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.06 2byfA16 GLU 3 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2byfA16 GLU 4 H -0.02 0.06 -0.17 -0.55 8.60 7.92 2byfA16 GLU 4 HA -0.04 -0.07 0.24 -0.75 4.29 3.67 2byfA16 GLU 4 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 2byfA16 GLU 4 HB3 -0.04 0.00 -0.07 -0.04 1.99 1.85 2byfA16 GLU 4 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2byfA16 GLU 4 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 2byfA16 GLU 5 H -0.05 0.05 0.13 -0.55 8.60 8.18 2byfA16 GLU 5 HA -0.03 0.18 0.84 -0.75 4.29 4.52 2byfA16 GLU 5 HB2 -0.03 0.03 0.04 -0.04 2.09 2.09 2byfA16 GLU 5 HB3 -0.02 0.15 0.09 -0.04 1.99 2.17 2byfA16 GLU 5 HG2 -0.06 -0.03 0.11 -0.04 2.34 2.32 2byfA16 GLU 5 HG3 -0.10 -0.12 0.10 -0.04 2.34 2.18 2byfA16 SER 6 H -0.05 0.22 0.20 -0.55 8.46 8.29 2byfA16 SER 6 HA -0.02 -0.09 1.01 -0.75 4.49 4.64 2byfA16 SER 6 HB2 -0.19 0.14 -0.15 -0.04 3.95 3.70 2byfA16 SER 6 HB3 -0.10 -0.03 -0.16 -0.04 3.93 3.60 2byfA16 PHE 7 H -0.01 0.79 0.32 -0.55 8.34 8.89 2byfA16 PHE 7 HA 0.03 0.19 0.91 -0.75 4.62 4.99 2byfA16 PHE 7 HB2 0.23 0.05 0.07 -0.04 3.15 3.46 2byfA16 PHE 7 HB3 0.07 -0.08 -0.15 -0.04 3.06 2.86 2byfA16 PHE 7 HD2 0.04 0.00 -0.44 -0.04 7.28 6.85 2byfA16 PHE 7 HE2 -0.04 0.07 -0.18 -0.04 7.38 7.19 2byfA16 PHE 7 HZ -0.23 -0.09 -0.22 -0.04 7.32 6.74 2byfA16 PHE 8 H 0.33 0.16 0.16 -0.55 8.34 8.44 2byfA16 PHE 8 HA -0.19 0.11 0.90 -0.75 4.62 4.68 2byfA16 PHE 8 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 2byfA16 PHE 8 HB3 -0.01 0.10 0.02 -0.04 3.06 3.13 2byfA16 PHE 8 HD2 0.01 0.05 -0.02 -0.04 7.28 7.27 2byfA16 PHE 8 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 2byfA16 PHE 8 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 2byfA16 VAL 9 H -0.07 0.79 0.43 -0.55 8.24 8.84 2byfA16 VAL 9 HA 0.16 0.18 0.87 -0.75 4.13 4.60 2byfA16 VAL 9 HB -0.01 -0.03 -0.11 -0.04 2.12 1.94 2byfA16 VAL 9 HG13 0.28 -0.01 -0.05 -0.04 0.97 1.15 2byfA16 VAL 9 HG23 -0.65 -0.01 -0.25 -0.04 0.95 0.01 2byfA16 GLN 10 H 0.25 0.21 0.12 -0.55 8.47 8.50 2byfA16 GLN 10 HA 0.12 0.22 0.62 -0.75 4.36 4.57 2byfA16 GLN 10 HB2 0.12 0.00 -0.08 -0.04 2.15 2.16 2byfA16 GLN 10 HB3 0.12 0.03 0.02 -0.04 2.02 2.15 2byfA16 GLN 10 HG2 0.19 -0.02 0.23 -0.04 2.40 2.76 2byfA16 GLN 10 HG3 0.13 0.02 0.01 -0.04 2.39 2.51 2byfA16 GLN 10 HE21 0.23 0.39 0.24 -0.04 6.97 7.79 2byfA16 GLN 10 HE22 0.24 -0.05 0.04 -0.04 7.69 7.87 2byfA16 VAL 11 H 0.13 0.78 0.22 -0.55 8.24 8.82 2byfA16 VAL 11 HA 0.28 0.30 1.15 -0.75 4.13 5.11 2byfA16 VAL 11 HB 0.25 0.00 -0.19 -0.04 2.12 2.14 2byfA16 VAL 11 HG13 0.20 -0.03 -0.17 -0.04 0.97 0.92 2byfA16 VAL 11 HG23 0.11 0.02 -0.25 -0.04 0.95 0.78 2byfA16 HIS 12 H 0.29 0.54 0.36 -0.55 8.41 9.05 2byfA16 HIS 12 HA 0.05 0.22 1.01 -0.75 4.63 5.16 2byfA16 HIS 12 HB2 0.05 -0.11 0.19 -0.04 3.26 3.35 2byfA16 HIS 12 HB3 0.04 0.13 0.03 -0.04 3.20 3.35 2byfA16 HIS 12 HD2 0.06 -0.06 -0.22 -0.04 6.97 6.70 2byfA16 HIS 12 HE1 0.01 -0.03 -0.13 -0.04 7.75 7.54 2byfA16 ASP 13 H 0.02 0.28 0.26 -0.55 8.40 8.41 2byfA16 ASP 13 HA 0.09 0.02 0.66 -0.75 4.63 4.65 2byfA16 ASP 13 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 2byfA16 ASP 13 HB3 0.01 0.19 0.09 -0.04 2.70 2.96 2byfA16 VAL 14 H 0.09 0.08 0.14 -0.55 8.24 8.00 2byfA16 VAL 14 HA 0.06 0.11 0.37 -0.75 4.13 3.91 2byfA16 VAL 14 HB 0.12 -0.01 0.07 -0.04 2.12 2.26 2byfA16 VAL 14 HG13 0.08 -0.00 -0.03 -0.04 0.97 0.97 2byfA16 VAL 14 HG23 0.17 0.01 0.06 -0.04 0.95 1.15 2byfA16 SER 15 H 0.01 -0.04 -0.21 -0.55 8.46 7.67 2byfA16 SER 15 HA -0.27 0.07 0.38 -0.75 4.49 3.91 2byfA16 SER 15 HB2 -0.18 0.05 -0.02 -0.04 3.95 3.76 2byfA16 SER 15 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.83 2byfA16 PRO 16 HA -0.06 0.15 0.33 -0.51 4.44 4.35 2byfA16 PRO 16 HB2 -0.06 -0.09 0.11 -0.04 2.28 2.20 2byfA16 PRO 16 HB3 -0.05 0.07 0.09 -0.04 2.02 2.10 2byfA16 PRO 16 HG2 -0.14 -0.01 -0.03 -0.04 2.03 1.81 2byfA16 PRO 16 HG3 -0.11 0.03 0.06 -0.04 2.03 1.98 2byfA16 PRO 16 HD2 -0.41 0.02 0.17 -0.04 3.68 3.43 2byfA16 PRO 16 HD3 -0.19 0.31 0.27 -0.04 3.65 4.01 2byfA16 GLU 17 H -0.04 0.13 0.03 -0.55 8.60 8.17 2byfA16 GLU 17 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 2byfA16 GLU 17 HB2 -0.05 0.26 0.10 -0.04 2.09 2.36 2byfA16 GLU 17 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2byfA16 GLU 17 HG2 -0.06 -0.05 -0.33 -0.04 2.34 1.86 2byfA16 GLU 17 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 2byfA16 GLN 18 H -0.06 0.73 -0.80 -0.55 8.47 7.80 2byfA16 GLN 18 HA -0.05 0.15 0.67 -0.75 4.36 4.38 2byfA16 GLN 18 HB2 -0.03 -0.03 -0.00 -0.04 2.15 2.06 2byfA16 GLN 18 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 2byfA16 GLN 18 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 2byfA16 GLN 18 HG3 -0.05 0.04 -0.22 -0.04 2.39 2.12 2byfA16 GLN 18 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.92 2byfA16 GLN 18 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 2byfA16 PRO 19 HA -0.16 0.14 0.22 -0.51 4.44 4.13 2byfA16 PRO 19 HB2 -0.21 0.00 -0.01 -0.04 2.28 2.03 2byfA16 PRO 19 HB3 -0.02 0.03 0.00 -0.04 2.02 1.98 2byfA16 PRO 19 HG2 -0.02 0.05 -0.00 -0.04 2.03 2.01 2byfA16 PRO 19 HG3 -0.03 -0.04 -0.07 -0.04 2.03 1.86 2byfA16 PRO 19 HD2 -0.07 0.07 0.04 -0.04 3.68 3.69 2byfA16 PRO 19 HD3 -0.05 0.31 -0.51 -0.04 3.65 3.37 2byfA16 LEU 20 H -0.23 0.11 -0.09 -0.55 8.37 7.62 2byfA16 LEU 20 HA -0.48 0.11 0.56 -0.75 4.35 3.78 2byfA16 LEU 20 HB2 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2byfA16 LEU 20 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 2byfA16 LEU 20 HG 0.04 -0.03 -0.48 -0.04 1.64 1.14 2byfA16 LEU 20 HD13 0.25 0.01 -0.31 -0.04 0.93 0.84 2byfA16 LEU 20 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 2byfA16 THR 21 H -0.04 0.52 0.19 -0.55 8.28 8.39 2byfA16 THR 21 HA -0.01 0.14 0.88 -0.75 4.39 4.65 2byfA16 THR 21 HB 0.04 0.13 0.27 -0.04 4.32 4.72 2byfA16 THR 21 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2byfA16 VAL 22 H 0.02 0.23 0.09 -0.55 8.24 8.03 2byfA16 VAL 22 HA 0.07 0.10 0.89 -0.75 4.13 4.44 2byfA16 VAL 22 HB 0.04 -0.02 0.17 -0.04 2.12 2.27 2byfA16 VAL 22 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 2byfA16 VAL 22 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 2byfA16 ILE 23 H 0.05 0.66 0.37 -0.55 8.25 8.79 2byfA16 ILE 23 HA 0.01 0.20 0.88 -0.75 4.18 4.51 2byfA16 ILE 23 HB -0.07 -0.03 -0.02 -0.04 1.89 1.73 2byfA16 ILE 23 HG12 0.02 0.07 -0.08 -0.04 1.49 1.46 2byfA16 ILE 23 HG13 -0.09 -0.11 -0.17 -0.04 1.21 0.79 2byfA16 ILE 23 HG23 -0.00 0.01 -0.26 -0.04 0.93 0.64 2byfA16 ILE 23 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 2byfA16 LYS 24 H -0.10 0.23 0.12 -0.55 8.42 8.11 2byfA16 LYS 24 HA -0.40 0.14 0.98 -0.75 4.32 4.29 2byfA16 LYS 24 HB2 -0.39 0.01 -0.05 -0.04 1.87 1.40 2byfA16 LYS 24 HB3 -0.29 -0.01 0.13 -0.04 1.79 1.57 2byfA16 LYS 24 HG2 -0.57 0.03 -0.27 -0.04 1.46 0.62 2byfA16 LYS 24 HG3 -1.62 -0.02 -0.24 -0.04 1.46 -0.46 2byfA16 LYS 24 HD2 -0.67 -0.01 -0.16 -0.04 1.69 0.82 2byfA16 LYS 24 HD3 -1.04 0.01 -0.09 -0.04 1.68 0.52 2byfA16 LYS 24 HE2 -0.17 0.01 -0.05 -0.04 2.99 2.74 2byfA16 LYS 24 HE3 -0.22 -0.00 -0.03 -0.04 2.99 2.69 2byfA16 ALA 25 H -0.58 0.51 0.23 -0.55 8.40 8.01 2byfA16 ALA 25 HA -0.17 0.21 0.88 -0.75 4.34 4.50 2byfA16 ALA 25 HB3 -0.25 -0.01 -0.02 -0.04 1.41 1.08 2byfA16 PRO 26 HA -0.01 0.16 0.60 -0.51 4.44 4.68 2byfA16 PRO 26 HB2 -0.01 -0.19 0.05 -0.04 2.28 2.09 2byfA16 PRO 26 HB3 -0.03 0.16 0.11 -0.04 2.02 2.22 2byfA16 PRO 26 HG2 -0.02 0.01 0.09 -0.04 2.03 2.06 2byfA16 PRO 26 HG3 -0.04 0.15 0.08 -0.04 2.03 2.18 2byfA16 PRO 26 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 2byfA16 PRO 26 HD3 -0.08 0.24 0.26 -0.04 3.65 4.04 2byfA16 ARG 27 H -0.01 0.42 0.30 -0.55 8.46 8.62 2byfA16 ARG 27 HA -0.17 0.09 0.31 -0.75 4.34 3.81 2byfA16 ARG 27 HB2 -0.34 0.06 0.06 -0.04 1.90 1.63 2byfA16 ARG 27 HB3 -1.19 0.01 0.09 -0.04 1.80 0.66 2byfA16 ARG 27 HG2 -0.08 -0.01 -0.18 -0.04 1.67 1.35 2byfA16 ARG 27 HG3 -0.02 -0.08 -0.24 -0.04 1.67 1.29 2byfA16 ARG 27 HD2 -0.03 0.11 -0.23 -0.04 3.22 3.03 2byfA16 ARG 27 HD3 -0.16 0.04 -0.15 -0.04 3.22 2.91 2byfA16 VAL 28 H -0.05 -0.08 -0.87 -0.55 8.24 6.68 2byfA16 VAL 28 HA -0.11 0.20 0.82 -0.75 4.13 4.29 2byfA16 VAL 28 HB -0.05 0.00 0.08 -0.04 2.12 2.10 2byfA16 VAL 28 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.74 2byfA16 VAL 28 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2byfA16 SER 29 H 0.06 0.45 -0.12 -0.55 8.46 8.30 2byfA16 SER 29 HA 0.01 -0.03 0.59 -0.75 4.49 4.30 2byfA16 SER 29 HB2 0.16 0.34 0.17 -0.04 3.95 4.59 2byfA16 SER 29 HB3 0.04 -0.06 -0.03 -0.04 3.93 3.84 2byfA16 THR 30 H -0.00 0.17 0.31 -0.55 8.28 8.21 2byfA16 THR 30 HA -0.02 -0.21 1.01 -0.75 4.39 4.42 2byfA16 THR 30 HB -0.00 0.15 0.17 -0.04 4.32 4.60 2byfA16 THR 30 HG23 0.00 0.03 0.15 -0.04 1.22 1.36 2byfA16 ALA 31 H 0.02 0.09 0.08 -0.55 8.40 8.04 2byfA16 ALA 31 HA 0.02 0.07 0.20 -0.75 4.34 3.88 2byfA16 ALA 31 HB3 0.08 0.06 0.10 -0.04 1.41 1.61 2byfA16 GLN 32 H 0.03 0.42 0.02 -0.55 8.47 8.39 2byfA16 GLN 32 HA 0.04 0.15 0.27 -0.75 4.36 4.06 2byfA16 GLN 32 HB2 0.02 0.12 0.21 -0.04 2.15 2.45 2byfA16 GLN 32 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 2byfA16 GLN 32 HG2 0.05 0.08 0.10 -0.04 2.40 2.59 2byfA16 GLN 32 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 2byfA16 GLN 32 HE21 0.03 -0.12 -0.31 -0.04 6.97 6.52 2byfA16 GLN 32 HE22 0.04 0.00 -0.00 -0.04 7.69 7.68 2byfA16 ASP 33 H 0.00 0.20 -0.38 -0.55 8.40 7.67 2byfA16 ASP 33 HA -0.01 0.12 0.43 -0.75 4.63 4.41 2byfA16 ASP 33 HB2 -0.01 -0.03 0.29 -0.04 2.71 2.92 2byfA16 ASP 33 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 2byfA16 VAL 34 H -0.01 0.56 -0.01 -0.55 8.24 8.22 2byfA16 VAL 34 HA -0.04 0.05 0.34 -0.75 4.13 3.73 2byfA16 VAL 34 HB -0.05 -0.02 -0.07 -0.04 2.12 1.94 2byfA16 VAL 34 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.71 2byfA16 VAL 34 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 2byfA16 ILE 35 H 0.01 0.57 -0.31 -0.55 8.25 7.97 2byfA16 ILE 35 HA 0.03 0.02 0.37 -0.75 4.18 3.85 2byfA16 ILE 35 HB 0.01 0.08 0.14 -0.04 1.89 2.08 2byfA16 ILE 35 HG12 0.08 0.10 -0.14 -0.04 1.49 1.48 2byfA16 ILE 35 HG13 0.10 -0.02 -0.38 -0.04 1.21 0.87 2byfA16 ILE 35 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.73 2byfA16 ILE 35 HD13 0.18 0.00 -0.29 -0.04 0.88 0.73 2byfA16 GLN 36 H -0.03 0.51 -0.11 -0.55 8.47 8.29 2byfA16 GLN 36 HA -0.11 0.04 0.27 -0.75 4.36 3.81 2byfA16 GLN 36 HB2 -0.05 -0.00 0.15 -0.04 2.15 2.20 2byfA16 GLN 36 HB3 -0.04 0.09 0.18 -0.04 2.02 2.21 2byfA16 GLN 36 HG2 -0.04 -0.01 -0.12 -0.04 2.40 2.19 2byfA16 GLN 36 HG3 -0.06 0.03 0.06 -0.04 2.39 2.39 2byfA16 GLN 36 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.88 2byfA16 GLN 36 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 2byfA16 GLN 37 H -0.03 0.51 -0.21 -0.55 8.47 8.19 2byfA16 GLN 37 HA -0.03 0.05 0.51 -0.75 4.36 4.14 2byfA16 GLN 37 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.15 2byfA16 GLN 37 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 2byfA16 GLN 37 HG2 -0.07 -0.04 -0.06 -0.04 2.40 2.19 2byfA16 GLN 37 HG3 -0.04 0.02 -0.27 -0.04 2.39 2.06 2byfA16 GLN 37 HE21 -0.07 0.07 0.01 -0.04 6.97 6.94 2byfA16 GLN 37 HE22 -0.05 0.01 0.04 -0.04 7.69 7.64 2byfA16 THR 38 H -0.02 0.50 -0.31 -0.55 8.28 7.90 2byfA16 THR 38 HA -0.00 0.04 0.54 -0.75 4.39 4.22 2byfA16 THR 38 HB 0.01 0.15 0.13 -0.04 4.32 4.57 2byfA16 THR 38 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2byfA16 LEU 39 H -0.05 0.49 -0.11 -0.55 8.37 8.15 2byfA16 LEU 39 HA -0.04 0.01 0.40 -0.75 4.35 3.97 2byfA16 LEU 39 HB2 -0.10 0.04 0.20 -0.04 1.64 1.74 2byfA16 LEU 39 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.45 2byfA16 LEU 39 HG -0.20 0.03 -0.04 -0.04 1.64 1.39 2byfA16 LEU 39 HD13 -0.43 -0.05 -0.23 -0.04 0.93 0.19 2byfA16 LEU 39 HD23 -0.26 0.00 -0.36 -0.04 0.89 0.23 2byfA16 CYS 40 H -0.03 0.39 -0.44 -0.55 8.50 7.87 2byfA16 CYS 40 HA -0.01 0.02 0.50 -0.75 4.58 4.35 2byfA16 CYS 40 HB2 -0.02 0.23 0.20 -0.04 2.97 3.35 2byfA16 CYS 40 HB3 -0.01 -0.06 0.07 -0.04 2.97 2.93 2byfA16 LYS 41 H -0.00 0.33 -0.18 -0.55 8.42 8.01 2byfA16 LYS 41 HA 0.01 0.05 0.45 -0.75 4.32 4.08 2byfA16 LYS 41 HB2 0.01 0.07 0.14 -0.04 1.87 2.06 2byfA16 LYS 41 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2byfA16 LYS 41 HG2 -0.01 0.37 0.16 -0.04 1.46 1.94 2byfA16 LYS 41 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 2byfA16 LYS 41 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 2byfA16 LYS 41 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2byfA16 LYS 41 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2byfA16 LYS 41 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 2byfA16 ALA 42 H 0.02 0.40 -0.36 -0.55 8.40 7.91 2byfA16 ALA 42 HA 0.05 0.11 0.62 -0.75 4.34 4.37 2byfA16 ALA 42 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 2byfA16 LYS 43 H 0.04 0.31 -0.67 -0.55 8.42 7.54 2byfA16 LYS 43 HA 0.06 -0.07 0.37 -0.75 4.32 3.92 2byfA16 LYS 43 HB2 0.03 0.11 0.21 -0.04 1.87 2.18 2byfA16 LYS 43 HB3 0.05 0.05 0.16 -0.04 1.79 2.00 2byfA16 LYS 43 HG2 0.08 -0.10 0.04 -0.04 1.46 1.44 2byfA16 LYS 43 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2byfA16 LYS 43 HD2 0.15 -0.01 -0.42 -0.04 1.69 1.37 2byfA16 LYS 43 HD3 0.11 -0.04 -0.07 -0.04 1.68 1.64 2byfA16 LYS 43 HE2 0.02 0.08 0.01 -0.04 2.99 3.07 2byfA16 LYS 43 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2byfA16 TYR 44 H 0.08 0.06 0.19 -0.55 8.29 8.07 2byfA16 TYR 44 HA 0.00 -0.07 0.40 -0.75 4.56 4.14 2byfA16 TYR 44 HB2 0.00 -0.00 -0.37 -0.04 3.06 2.65 2byfA16 TYR 44 HB3 0.01 0.13 0.15 -0.04 2.98 3.22 2byfA16 TYR 44 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.09 2byfA16 TYR 44 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 2byfA16 SER 45 H 0.13 0.44 -1.19 -0.55 8.46 7.30 2byfA16 SER 45 HA 0.12 -0.01 0.48 -0.75 4.49 4.32 2byfA16 SER 45 HB2 0.08 0.09 0.05 -0.04 3.95 4.13 2byfA16 SER 45 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 2byfA16 TYR 46 H 0.12 0.17 0.22 -0.55 8.29 8.25 2byfA16 TYR 46 HA -0.01 0.01 0.30 -0.75 4.56 4.11 2byfA16 TYR 46 HB2 0.01 -0.02 -0.10 -0.04 3.06 2.90 2byfA16 TYR 46 HB3 0.01 0.24 -0.04 -0.04 2.98 3.15 2byfA16 TYR 46 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 2byfA16 TYR 46 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2byfA16 SER 47 H -0.04 0.41 -0.81 -0.55 8.46 7.47 2byfA16 SER 47 HA -0.16 -0.11 0.21 -0.75 4.49 3.68 2byfA16 SER 47 HB2 -0.21 -0.10 0.14 -0.04 3.95 3.75 2byfA16 SER 47 HB3 -0.30 0.05 0.08 -0.04 3.93 3.72 2byfA16 ILE 48 H -0.00 0.30 -0.14 -0.55 8.25 7.86 2byfA16 ILE 48 HA -0.00 0.18 0.56 -0.75 4.18 4.17 2byfA16 ILE 48 HB 0.11 0.17 0.03 -0.04 1.89 2.16 2byfA16 ILE 48 HG12 0.08 0.02 0.09 -0.04 1.49 1.64 2byfA16 ILE 48 HG13 0.14 -0.00 0.05 -0.04 1.21 1.35 2byfA16 ILE 48 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 2byfA16 ILE 48 HD13 0.11 -0.01 -0.00 -0.04 0.88 0.94 2byfA16 LEU 49 H -0.06 0.06 -0.65 -0.55 8.37 7.17 2byfA16 LEU 49 HA -0.00 0.11 0.11 -0.75 4.35 3.81 2byfA16 LEU 49 HB2 -0.06 0.05 -0.04 -0.04 1.64 1.54 2byfA16 LEU 49 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 2byfA16 LEU 49 HG 0.02 0.07 0.03 -0.04 1.64 1.73 2byfA16 LEU 49 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2byfA16 LEU 49 HD23 -0.13 -0.04 0.08 -0.04 0.89 0.76 2byfA16 SER 50 H -0.04 0.16 -0.61 -0.55 8.46 7.43 2byfA16 SER 50 HA -0.02 0.07 0.51 -0.75 4.49 4.31 2byfA16 SER 50 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 2byfA16 SER 50 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 2byfA16 ASN 51 H 0.02 0.43 -0.41 -0.55 8.53 8.03 2byfA16 ASN 51 HA 0.05 0.12 0.77 -0.75 4.76 4.95 2byfA16 ASN 51 HB2 0.20 -0.04 0.15 -0.04 2.88 3.14 2byfA16 ASN 51 HB3 0.08 0.03 -0.05 -0.04 2.79 2.81 2byfA16 ASN 51 HD21 0.06 0.03 -0.03 -0.04 7.03 7.05 2byfA16 ASN 51 HD22 0.04 -0.02 -0.23 -0.04 7.74 7.49 2byfA16 PRO 52 HA -0.03 0.15 0.42 -0.51 4.44 4.47 2byfA16 PRO 52 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.30 2byfA16 PRO 52 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 2byfA16 PRO 52 HG2 0.00 -0.03 -0.07 -0.04 2.03 1.89 2byfA16 PRO 52 HG3 0.00 0.17 0.03 -0.04 2.03 2.20 2byfA16 PRO 52 HD2 0.02 0.03 -0.01 -0.04 3.68 3.68 2byfA16 PRO 52 HD3 0.01 0.26 -0.51 -0.04 3.65 3.38 2byfA16 ASN 53 H 0.02 0.10 -0.47 -0.55 8.53 7.64 2byfA16 ASN 53 HA -0.02 0.24 0.90 -0.75 4.76 5.13 2byfA16 ASN 53 HB2 0.04 -0.14 0.03 -0.04 2.88 2.77 2byfA16 ASN 53 HB3 0.02 0.07 0.03 -0.04 2.79 2.87 2byfA16 ASN 53 HD21 0.17 -0.02 0.16 -0.04 7.03 7.30 2byfA16 ASN 53 HD22 0.13 0.08 0.03 -0.04 7.74 7.93 2byfA16 PRO 54 HA -0.43 0.17 0.41 -0.51 4.44 4.08 2byfA16 PRO 54 HB2 -0.06 0.02 0.08 -0.04 2.28 2.28 2byfA16 PRO 54 HB3 -0.18 0.06 -0.03 -0.04 2.02 1.82 2byfA16 PRO 54 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 2byfA16 PRO 54 HG3 -0.06 0.08 0.08 -0.04 2.03 2.10 2byfA16 PRO 54 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 2byfA16 PRO 54 HD3 -0.05 0.35 0.31 -0.04 3.65 4.22 2byfA16 SER 55 H 0.07 0.13 -0.26 -0.55 8.46 7.85 2byfA16 SER 55 HA 0.07 0.12 0.39 -0.75 4.49 4.31 2byfA16 SER 55 HB2 0.04 0.02 0.09 -0.04 3.95 4.05 2byfA16 SER 55 HB3 0.06 0.02 0.03 -0.04 3.93 3.99 2byfA16 ASP 56 H 0.22 0.15 -0.23 -0.55 8.40 7.99 2byfA16 ASP 56 HA 0.06 0.12 0.46 -0.75 4.63 4.52 2byfA16 ASP 56 HB2 -0.04 -0.06 0.13 -0.04 2.71 2.70 2byfA16 ASP 56 HB3 0.04 0.04 0.07 -0.04 2.70 2.80 2byfA16 TYR 57 H 0.31 0.30 -0.93 -0.55 8.29 7.42 2byfA16 TYR 57 HA 0.03 -0.03 0.69 -0.75 4.56 4.50 2byfA16 TYR 57 HB2 0.03 0.22 0.04 -0.04 3.06 3.31 2byfA16 TYR 57 HB3 0.04 0.04 -0.12 -0.04 2.98 2.90 2byfA16 TYR 57 HD2 0.03 -0.16 -0.19 -0.04 7.15 6.79 2byfA16 TYR 57 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2byfA16 VAL 58 H 0.06 0.37 0.22 -0.55 8.24 8.35 2byfA16 VAL 58 HA 0.10 0.15 0.65 -0.75 4.13 4.28 2byfA16 VAL 58 HB 0.07 0.07 0.11 -0.04 2.12 2.32 2byfA16 VAL 58 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 2byfA16 VAL 58 HG23 0.03 0.06 -0.07 -0.04 0.95 0.93 2byfA16 LEU 59 H 0.11 0.19 0.13 -0.55 8.37 8.25 2byfA16 LEU 59 HA 0.15 0.46 1.14 -0.75 4.35 5.35 2byfA16 LEU 59 HB2 0.13 0.03 -0.14 -0.04 1.64 1.62 2byfA16 LEU 59 HB3 0.16 -0.11 0.06 -0.04 1.64 1.70 2byfA16 LEU 59 HG 0.36 0.07 -0.15 -0.04 1.64 1.89 2byfA16 LEU 59 HD13 0.21 0.05 -0.34 -0.04 0.93 0.81 2byfA16 LEU 59 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 2byfA16 LEU 60 H 0.16 0.62 0.37 -0.55 8.37 8.98 2byfA16 LEU 60 HA 0.11 0.17 0.94 -0.75 4.35 4.81 2byfA16 LEU 60 HB2 0.06 -0.01 0.16 -0.04 1.64 1.81 2byfA16 LEU 60 HB3 0.01 -0.01 -0.14 -0.04 1.64 1.46 2byfA16 LEU 60 HG 0.02 0.03 -0.13 -0.04 1.64 1.52 2byfA16 LEU 60 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.62 2byfA16 LEU 60 HD23 0.06 0.02 -0.29 -0.04 0.89 0.63 2byfA16 GLU 61 H 0.15 0.71 0.28 -0.55 8.60 9.20 2byfA16 GLU 61 HA 0.10 0.15 0.94 -0.75 4.29 4.73 2byfA16 GLU 61 HB2 0.79 0.03 -0.01 -0.04 2.09 2.86 2byfA16 GLU 61 HB3 0.46 -0.06 0.05 -0.04 1.99 2.40 2byfA16 GLU 61 HG2 0.16 0.15 0.11 -0.04 2.34 2.72 2byfA16 GLU 61 HG3 0.10 -0.04 0.23 -0.04 2.34 2.58 2byfA16 GLU 62 H -0.18 0.54 -0.01 -0.55 8.60 8.40 2byfA16 GLU 62 HA -0.32 0.26 1.02 -0.75 4.29 4.48 2byfA16 GLU 62 HB2 -0.17 -0.00 0.02 -0.04 2.09 1.90 2byfA16 GLU 62 HB3 -0.28 -0.04 0.10 -0.04 1.99 1.73 2byfA16 GLU 62 HG2 -0.25 -0.03 -0.45 -0.04 2.34 1.57 2byfA16 GLU 62 HG3 -0.17 -0.06 -0.27 -0.04 2.34 1.79 2byfA16 VAL 63 H -0.60 0.84 0.21 -0.55 8.24 8.15 2byfA16 VAL 63 HA -1.32 0.08 0.90 -0.75 4.13 3.04 2byfA16 VAL 63 HB -1.99 0.05 -0.01 -0.04 2.12 0.13 2byfA16 VAL 63 HG13 -0.49 0.02 0.12 -0.04 0.97 0.58 2byfA16 VAL 63 HG23 -0.28 -0.08 -0.29 -0.04 0.95 0.25 2byfA16 VAL 64 H -0.38 0.20 -0.39 -0.55 8.24 7.13 2byfA16 VAL 64 HA -0.18 0.12 0.74 -0.75 4.13 4.05 2byfA16 VAL 64 HB -0.10 0.43 0.25 -0.04 2.12 2.66 2byfA16 VAL 64 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 2byfA16 VAL 64 HG23 -0.16 -0.05 -0.06 -0.04 0.95 0.64 2byfA16 LYS 65 H -0.13 0.28 0.11 -0.55 8.42 8.13 2byfA16 LYS 65 HA -0.06 0.13 0.73 -0.75 4.32 4.37 2byfA16 LYS 65 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 2byfA16 LYS 65 HB3 -0.08 -0.01 -0.03 -0.04 1.79 1.63 2byfA16 LYS 65 HG2 -0.10 0.04 -0.04 -0.04 1.46 1.32 2byfA16 LYS 65 HG3 -0.06 -0.04 0.08 -0.04 1.46 1.39 2byfA16 LYS 65 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.55 2byfA16 LYS 65 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.46 2byfA16 LYS 65 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2byfA16 LYS 65 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2byfA16 ASP 66 H -0.05 0.49 -0.28 -0.55 8.40 8.02 2byfA16 ASP 66 HA -0.04 -0.18 0.52 -0.75 4.63 4.18 2byfA16 ASP 66 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.61 2byfA16 ASP 66 HB3 -0.03 0.07 0.08 -0.04 2.70 2.79 2byfA16 THR 67 H -0.02 0.04 0.07 -0.55 8.28 7.82 2byfA16 THR 67 HA -0.01 0.02 0.40 -0.75 4.39 4.04 2byfA16 THR 67 HB -0.02 0.11 -0.07 -0.04 4.32 4.31 2byfA16 THR 67 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 2byfA16 THR 68 H -0.01 0.12 0.23 -0.55 8.28 8.07 2byfA16 THR 68 HA -0.00 0.21 0.84 -0.75 4.39 4.68 2byfA16 THR 68 HB -0.00 -0.04 0.05 -0.04 4.32 4.29 2byfA16 THR 68 HG23 0.00 -0.01 0.10 -0.04 1.22 1.28 2byfA16 ASN 69 H -0.01 -0.03 -0.05 -0.55 8.53 7.89 2byfA16 ASN 69 HA -0.00 0.19 0.61 -0.75 4.76 4.80 2byfA16 ASN 69 HB2 -0.01 0.07 0.05 -0.04 2.88 2.95 2byfA16 ASN 69 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 2byfA16 ASN 69 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 2byfA16 ASN 69 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 2byfA16 LYS 70 H -0.00 0.12 0.01 -0.55 8.42 8.00 2byfA16 LYS 70 HA -0.00 0.18 0.65 -0.75 4.32 4.40 2byfA16 LYS 70 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 2byfA16 LYS 70 HB3 -0.00 0.14 -0.10 -0.04 1.79 1.78 2byfA16 LYS 70 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2byfA16 LYS 70 HG3 -0.00 -0.01 0.17 -0.04 1.46 1.57 2byfA16 LYS 70 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2byfA16 LYS 70 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.65 2byfA16 LYS 70 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2byfA16 LYS 70 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2byfA16 LYS 71 H -0.01 0.21 -0.04 -0.55 8.42 8.03 2byfA16 LYS 71 HA -0.00 0.10 0.46 -0.75 4.32 4.12 2byfA16 LYS 71 HB2 -0.00 0.20 0.05 -0.04 1.87 2.08 2byfA16 LYS 71 HB3 -0.00 -0.10 -0.05 -0.04 1.79 1.59 2byfA16 LYS 71 HG2 -0.00 -0.02 -0.25 -0.04 1.46 1.14 2byfA16 LYS 71 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2byfA16 LYS 71 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2byfA16 LYS 71 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2byfA16 LYS 71 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 2byfA16 LYS 71 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2byfA16 THR 72 H -0.01 0.17 0.16 -0.55 8.28 8.06 2byfA16 THR 72 HA -0.01 0.18 0.67 -0.75 4.39 4.47 2byfA16 THR 72 HB -0.01 0.09 -0.18 -0.04 4.32 4.18 2byfA16 THR 72 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 2byfA16 THR 73 H -0.01 0.10 0.08 -0.55 8.28 7.89 2byfA16 THR 73 HA -0.01 -0.03 0.42 -0.75 4.39 4.02 2byfA16 THR 73 HB -0.01 0.16 0.33 -0.04 4.32 4.76 2byfA16 THR 73 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 2byfA16 THR 74 H -0.02 0.05 0.10 -0.55 8.28 7.86 2byfA16 THR 74 HA -0.02 0.17 0.56 -0.75 4.39 4.35 2byfA16 THR 74 HB -0.02 0.10 0.08 -0.04 4.32 4.44 2byfA16 THR 74 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.12 2byfA16 PRO 75 HA -0.03 -0.12 0.56 -0.51 4.44 4.34 2byfA16 PRO 75 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2byfA16 PRO 75 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 2byfA16 PRO 75 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2byfA16 PRO 75 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 2byfA16 PRO 75 HD2 -0.02 0.09 0.20 -0.04 3.68 3.90 2byfA16 PRO 75 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 2byfA16 LYS 76 H -0.05 0.28 0.02 -0.55 8.42 8.12 2byfA16 LYS 76 HA -0.05 0.16 0.86 -0.75 4.32 4.53 2byfA16 LYS 76 HB2 -0.05 0.17 0.08 -0.04 1.87 2.02 2byfA16 LYS 76 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.59 2byfA16 LYS 76 HG2 -0.04 0.34 -0.19 -0.04 1.46 1.53 2byfA16 LYS 76 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 2byfA16 LYS 76 HD2 -0.04 0.15 -0.17 -0.04 1.69 1.59 2byfA16 LYS 76 HD3 -0.03 -0.07 -0.11 -0.04 1.68 1.43 2byfA16 LYS 76 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 2byfA16 LYS 76 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 2byfA16 SER 77 H -0.08 0.23 0.09 -0.55 8.46 8.16 2byfA16 SER 77 HA -0.15 0.14 0.89 -0.75 4.49 4.61 2byfA16 SER 77 HB2 -0.14 -0.01 -0.17 -0.04 3.95 3.59 2byfA16 SER 77 HB3 -0.12 0.04 -0.17 -0.04 3.93 3.64 2byfA16 SER 78 H -0.21 0.69 0.13 -0.55 8.46 8.53 2byfA16 SER 78 HA -0.11 0.16 0.97 -0.75 4.49 4.76 2byfA16 SER 78 HB2 -0.21 0.01 0.24 -0.04 3.95 3.96 2byfA16 SER 78 HB3 -0.12 0.03 0.05 -0.04 3.93 3.85 2byfA16 GLN 79 H -0.10 0.23 0.07 -0.55 8.47 8.12 2byfA16 GLN 79 HA -0.16 0.09 0.67 -0.75 4.36 4.20 2byfA16 GLN 79 HB2 -0.10 0.01 -0.05 -0.04 2.15 1.97 2byfA16 GLN 79 HB3 -0.06 0.02 -0.00 -0.04 2.02 1.94 2byfA16 GLN 79 HG2 -0.04 -0.02 -0.25 -0.04 2.40 2.05 2byfA16 GLN 79 HG3 -0.10 -0.01 -0.13 -0.04 2.39 2.11 2byfA16 GLN 79 HE21 -0.09 -0.01 -0.11 -0.04 6.97 6.72 2byfA16 GLN 79 HE22 -0.05 0.03 -0.09 -0.04 7.69 7.54 2byfA16 ARG 80 H -0.06 0.44 0.01 -0.55 8.46 8.29 2byfA16 ARG 80 HA -0.01 0.14 0.87 -0.75 4.34 4.59 2byfA16 ARG 80 HB2 -0.03 0.04 -0.13 -0.04 1.90 1.74 2byfA16 ARG 80 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2byfA16 ARG 80 HG2 0.00 0.01 0.07 -0.04 1.67 1.71 2byfA16 ARG 80 HG3 0.02 0.00 -0.03 -0.04 1.67 1.62 2byfA16 ARG 80 HD2 0.04 0.03 -0.07 -0.04 3.22 3.19 2byfA16 ARG 80 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2byfA16 VAL 81 H 0.02 0.17 0.12 -0.55 8.24 8.01 2byfA16 VAL 81 HA 0.07 0.07 0.68 -0.75 4.13 4.19 2byfA16 VAL 81 HB 0.04 0.02 -0.04 -0.04 2.12 2.10 2byfA16 VAL 81 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 2byfA16 VAL 81 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2byfA16 LEU 82 H 0.10 0.54 0.41 -0.55 8.37 8.87 2byfA16 LEU 82 HA 0.08 0.12 0.74 -0.75 4.35 4.54 2byfA16 LEU 82 HB2 0.12 -0.04 0.18 -0.04 1.64 1.86 2byfA16 LEU 82 HB3 0.10 -0.16 0.15 -0.04 1.64 1.69 2byfA16 LEU 82 HG 0.19 0.06 0.08 -0.04 1.64 1.92 2byfA16 LEU 82 HD13 0.27 -0.06 -0.16 -0.04 0.93 0.95 2byfA16 LEU 82 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 2byfA16 LEU 83 H 0.06 0.10 0.16 -0.55 8.37 8.14 2byfA16 LEU 83 HA 0.05 0.28 0.83 -0.75 4.35 4.75 2byfA16 LEU 83 HB2 0.04 -0.02 0.08 -0.04 1.64 1.69 2byfA16 LEU 83 HB3 0.03 -0.16 0.22 -0.04 1.64 1.69 2byfA16 LEU 83 HG 0.03 0.08 0.05 -0.04 1.64 1.76 2byfA16 LEU 83 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 2byfA16 LEU 83 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2byfA16 ASP 84 H 0.04 0.22 0.16 -0.55 8.40 8.27 2byfA16 ASP 84 HA 0.05 0.12 0.42 -0.75 4.63 4.46 2byfA16 ASP 84 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 2byfA16 ASP 84 HB3 0.04 0.14 0.16 -0.04 2.70 3.00 2byfA16 GLN 85 H 0.03 0.14 -0.16 -0.55 8.47 7.94 2byfA16 GLN 85 HA 0.02 0.08 0.99 -0.75 4.36 4.70 2byfA16 GLN 85 HB2 0.01 0.08 0.20 -0.04 2.15 2.40 2byfA16 GLN 85 HB3 0.01 0.04 -0.05 -0.04 2.02 1.99 2byfA16 GLN 85 HG2 0.02 -0.10 0.04 -0.04 2.40 2.32 2byfA16 GLN 85 HG3 0.02 0.07 0.02 -0.04 2.39 2.45 2byfA16 GLN 85 HE21 0.01 0.04 0.01 -0.04 6.97 7.00 2byfA16 GLN 85 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 2byfA16 GLU 86 H 0.04 0.25 -0.25 -0.55 8.60 8.10 2byfA16 GLU 86 HA 0.04 0.20 0.66 -0.75 4.29 4.44 2byfA16 GLU 86 HB2 0.08 -0.01 0.09 -0.04 2.09 2.21 2byfA16 GLU 86 HB3 0.07 0.15 0.13 -0.04 1.99 2.30 2byfA16 GLU 86 HG2 0.05 -0.14 0.06 -0.04 2.34 2.26 2byfA16 GLU 86 HG3 0.07 -0.05 0.22 -0.04 2.34 2.53 2byfA16 CYS 87 H 0.02 -0.15 -0.32 -0.55 8.50 7.51 2byfA16 CYS 87 HA -0.00 -0.05 0.39 -0.75 4.58 4.16 2byfA16 CYS 87 HB2 0.01 0.12 -0.20 -0.04 2.97 2.85 2byfA16 CYS 87 HB3 0.01 0.18 0.30 -0.04 2.97 3.41 2byfA16 VAL 88 H -0.05 0.42 0.35 -0.55 8.24 8.41 2byfA16 VAL 88 HA -0.17 0.12 0.53 -0.75 4.13 3.86 2byfA16 VAL 88 HB -0.07 0.35 0.06 -0.04 2.12 2.42 2byfA16 VAL 88 HG13 -1.01 0.01 -0.20 -0.04 0.97 -0.26 2byfA16 VAL 88 HG23 -0.18 -0.11 -0.39 -0.04 0.95 0.22 2byfA16 PHE 89 H -0.10 0.20 -0.00 -0.55 8.34 7.88 2byfA16 PHE 89 HA -0.69 0.12 0.30 -0.75 4.62 3.60 2byfA16 PHE 89 HB2 -1.02 -0.03 0.04 -0.04 3.15 2.10 2byfA16 PHE 89 HB3 -0.36 0.09 0.09 -0.04 3.06 2.85 2byfA16 PHE 89 HD2 -0.82 -0.04 -0.15 -0.04 7.28 6.24 2byfA16 PHE 89 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.17 2byfA16 PHE 89 HZ -0.10 0.02 -0.02 -0.04 7.32 7.18 2byfA16 GLN 90 H 0.00 -0.01 -0.20 -0.55 8.47 7.72 2byfA16 GLN 90 HA -0.07 0.13 0.45 -0.75 4.36 4.11 2byfA16 GLN 90 HB2 0.00 -0.09 0.07 -0.04 2.15 2.09 2byfA16 GLN 90 HB3 -0.00 0.10 -0.05 -0.04 2.02 2.03 2byfA16 GLN 90 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 2byfA16 GLN 90 HG3 0.02 0.03 -0.00 -0.04 2.39 2.39 2byfA16 GLN 90 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 2byfA16 GLN 90 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2byfA16 ALA 91 H -0.05 0.19 -0.43 -0.55 8.40 7.56 2byfA16 ALA 91 HA 0.04 0.06 0.40 -0.75 4.34 4.08 2byfA16 ALA 91 HB3 0.20 0.04 0.09 -0.04 1.41 1.70 2byfA16 GLN 92 H -0.30 0.60 -0.18 -0.55 8.47 8.04 2byfA16 GLN 92 HA -2.35 -0.03 0.30 -0.75 4.36 1.53 2byfA16 GLN 92 HB2 -0.32 0.14 0.13 -0.04 2.15 2.07 2byfA16 GLN 92 HB3 -0.67 0.10 0.06 -0.04 2.02 1.47 2byfA16 GLN 92 HG2 -0.62 0.02 0.00 -0.04 2.40 1.77 2byfA16 GLN 92 HG3 -1.12 -0.07 0.03 -0.04 2.39 1.18 2byfA16 GLN 92 HE21 0.12 -0.04 0.00 -0.04 6.97 7.01 2byfA16 GLN 92 HE22 0.33 0.16 0.05 -0.04 7.69 8.19 2byfA16 SER 93 H -0.47 0.36 -0.46 -0.55 8.46 7.35 2byfA16 SER 93 HA -0.29 0.04 0.41 -0.75 4.49 3.89 2byfA16 SER 93 HB2 -0.55 0.01 0.12 -0.04 3.95 3.48 2byfA16 SER 93 HB3 -0.22 0.10 0.10 -0.04 3.93 3.87 2byfA16 LYS 94 H -0.15 0.43 -0.45 -0.55 8.42 7.69 2byfA16 LYS 94 HA 0.02 0.08 0.60 -0.75 4.32 4.27 2byfA16 LYS 94 HB2 0.15 0.08 0.06 -0.04 1.87 2.12 2byfA16 LYS 94 HB3 0.08 -0.10 0.10 -0.04 1.79 1.83 2byfA16 LYS 94 HG2 -0.03 0.40 0.16 -0.04 1.46 1.95 2byfA16 LYS 94 HG3 0.04 -0.13 0.00 -0.04 1.46 1.33 2byfA16 LYS 94 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2byfA16 LYS 94 HD3 -0.03 0.02 -0.31 -0.04 1.68 1.32 2byfA16 LYS 94 HE2 -0.03 0.12 -0.01 -0.04 2.99 3.02 2byfA16 LYS 94 HE3 0.00 -0.08 -0.05 -0.04 2.99 2.83 2byfA16 TRP 95 H 0.10 0.23 -0.34 -0.55 7.97 7.42 2byfA16 TRP 95 HA -0.04 -0.05 0.32 -0.75 4.62 4.10 2byfA16 TRP 95 HB2 -0.05 0.27 0.18 -0.04 3.23 3.59 2byfA16 TRP 95 HB3 -0.05 -0.04 0.14 -0.04 3.23 3.24 2byfA16 TRP 95 HD1 -0.04 0.00 -0.12 -0.04 7.22 7.02 2byfA16 TRP 95 HE1 -0.06 -0.06 -0.21 -0.04 10.20 9.82 2byfA16 TRP 95 HE3 -0.07 0.19 0.21 -0.04 7.59 7.88 2byfA16 TRP 95 HZ2 -1.06 -0.12 -0.15 -0.04 7.44 6.07 2byfA16 TRP 95 HZ3 -0.14 0.06 -0.11 -0.04 7.13 6.90 2byfA16 TRP 95 HH2 -1.03 -0.09 -0.32 -0.04 7.19 5.71 2byfA16 LYS 96 H 0.05 0.08 0.13 -0.55 8.42 8.12 2byfA16 LYS 96 HA 0.06 0.24 0.78 -0.75 4.32 4.65 2byfA16 LYS 96 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.82 2byfA16 LYS 96 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.91 2byfA16 LYS 96 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2byfA16 LYS 96 HG3 0.03 0.09 -0.03 -0.04 1.46 1.50 2byfA16 LYS 96 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2byfA16 LYS 96 HD3 0.08 0.09 -0.11 -0.04 1.68 1.69 2byfA16 LYS 96 HE2 -0.05 -0.07 0.03 -0.04 2.99 2.87 2byfA16 LYS 96 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 2byfA16 GLY 97 H 0.14 0.20 -0.23 -0.55 8.43 7.99 2byfA16 GLY 97 HA2 -0.03 0.11 0.12 -0.51 4.01 3.70 2byfA16 GLY 97 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 2byfA16 ALA 98 H 0.03 0.25 0.16 -0.55 8.40 8.30 2byfA16 ALA 98 HA 0.29 0.12 0.83 -0.75 4.34 4.83 2byfA16 ALA 98 HB3 0.09 0.02 0.14 -0.04 1.41 1.63 2byfA16 GLY 99 H 0.34 0.21 0.20 -0.55 8.43 8.62 2byfA16 GLY 99 HA2 -0.80 0.34 0.66 -0.51 4.01 3.71 2byfA16 GLY 99 HA3 -0.21 0.12 0.86 -0.51 4.01 4.26 2byfA16 LYS 100 H -0.35 0.70 0.33 -0.55 8.42 8.54 2byfA16 LYS 100 HA 0.19 0.20 0.89 -0.75 4.32 4.85 2byfA16 LYS 100 HB2 -0.10 -0.09 -0.01 -0.04 1.87 1.63 2byfA16 LYS 100 HB3 0.13 0.10 0.10 -0.04 1.79 2.08 2byfA16 LYS 100 HG2 0.07 0.18 -0.25 -0.04 1.46 1.43 2byfA16 LYS 100 HG3 -0.08 -0.14 -0.39 -0.04 1.46 0.81 2byfA16 LYS 100 HD2 0.13 0.00 -0.12 -0.04 1.69 1.66 2byfA16 LYS 100 HD3 0.00 0.00 -0.12 -0.04 1.68 1.52 2byfA16 LYS 100 HE2 -0.45 -0.00 -0.10 -0.04 2.99 2.40 2byfA16 LYS 100 HE3 -0.74 0.00 -0.11 -0.04 2.99 2.11 2byfA16 PHE 101 H 0.41 0.23 0.23 -0.55 8.34 8.65 2byfA16 PHE 101 HA 0.23 0.43 1.15 -0.75 4.62 5.67 2byfA16 PHE 101 HB2 0.17 -0.03 0.05 -0.04 3.15 3.29 2byfA16 PHE 101 HB3 0.16 -0.05 0.01 -0.04 3.06 3.14 2byfA16 PHE 101 HD2 0.22 -0.01 -0.08 -0.04 7.28 7.36 2byfA16 PHE 101 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2byfA16 PHE 101 HZ -0.65 0.08 0.02 -0.04 7.32 6.73 2byfA16 ILE 102 H 0.25 0.27 0.31 -0.55 8.25 8.54 2byfA16 ILE 102 HA 0.17 0.24 1.03 -0.75 4.18 4.88 2byfA16 ILE 102 HB 0.06 -0.12 0.08 -0.04 1.89 1.87 2byfA16 ILE 102 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.34 2byfA16 ILE 102 HG13 0.02 0.02 -0.61 -0.04 1.21 0.59 2byfA16 ILE 102 HG23 0.07 0.04 -0.22 -0.04 0.93 0.78 2byfA16 ILE 102 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.62 2byfA16 LEU 103 H 0.15 0.60 0.18 -0.55 8.37 8.75 2byfA16 LEU 103 HA 0.17 0.11 0.76 -0.75 4.35 4.64 2byfA16 LEU 103 HB2 0.15 0.07 0.23 -0.04 1.64 2.05 2byfA16 LEU 103 HB3 0.26 -0.03 0.01 -0.04 1.64 1.83 2byfA16 LEU 103 HG 0.17 -0.03 -0.03 -0.04 1.64 1.71 2byfA16 LEU 103 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 2byfA16 LEU 103 HD23 0.09 0.02 -0.01 -0.04 0.89 0.96 2byfA16 LYS 104 H 0.10 0.68 0.33 -0.55 8.42 8.97 2byfA16 LYS 104 HA 0.01 0.13 0.75 -0.75 4.32 4.46 2byfA16 LYS 104 HB2 0.04 0.06 -0.24 -0.04 1.87 1.68 2byfA16 LYS 104 HB3 0.04 -0.04 -0.06 -0.04 1.79 1.69 2byfA16 LYS 104 HG2 -0.00 0.03 -0.23 -0.04 1.46 1.22 2byfA16 LYS 104 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2byfA16 LYS 104 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.57 2byfA16 LYS 104 HD3 0.01 0.03 -0.08 -0.04 1.68 1.59 2byfA16 LYS 104 HE2 0.02 -0.04 -0.14 -0.04 2.99 2.79 2byfA16 LYS 104 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 2byfA16 LEU 105 H -0.10 0.19 0.11 -0.55 8.37 8.02 2byfA16 LEU 105 HA -0.21 0.02 0.55 -0.75 4.35 3.95 2byfA16 LEU 105 HB2 -0.14 0.01 0.13 -0.04 1.64 1.60 2byfA16 LEU 105 HB3 -0.17 -0.07 0.10 -0.04 1.64 1.46 2byfA16 LEU 105 HG -0.38 0.03 0.04 -0.04 1.64 1.28 2byfA16 LEU 105 HD13 -0.22 0.02 -0.01 -0.04 0.93 0.68 2byfA16 LEU 105 HD23 -1.34 0.05 -0.20 -0.04 0.89 -0.63 2byfA16 LYS 106 H -0.05 0.54 0.28 -0.55 8.42 8.63 2byfA16 LYS 106 HA 0.00 0.11 0.46 -0.75 4.32 4.14 2byfA16 LYS 106 HB2 0.02 0.01 0.01 -0.04 1.87 1.86 2byfA16 LYS 106 HB3 0.03 0.05 -0.09 -0.04 1.79 1.74 2byfA16 LYS 106 HG2 0.00 0.29 -0.22 -0.04 1.46 1.49 2byfA16 LYS 106 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 2byfA16 LYS 106 HD2 0.05 0.10 -0.16 -0.04 1.69 1.64 2byfA16 LYS 106 HD3 0.04 0.08 0.08 -0.04 1.68 1.85 2byfA16 LYS 106 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 2byfA16 LYS 106 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2byfA16 GLU 107 H -0.05 0.24 -0.04 -0.55 8.60 8.20 2byfA16 GLU 107 HA -0.01 0.12 0.40 -0.75 4.29 4.05 2byfA16 GLU 107 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 2byfA16 GLU 107 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 2byfA16 GLU 107 HG2 -0.03 0.01 0.14 -0.04 2.34 2.42 2byfA16 GLU 107 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 2byfA16 GLN 108 H -0.04 0.04 -0.68 -0.55 8.47 7.24 2byfA16 GLN 108 HA -0.02 0.24 0.83 -0.75 4.36 4.66 2byfA16 GLN 108 HB2 -0.04 0.04 -0.02 -0.04 2.15 2.09 2byfA16 GLN 108 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2byfA16 GLN 108 HG2 -0.03 0.08 -0.11 -0.04 2.40 2.31 2byfA16 GLN 108 HG3 -0.05 -0.15 -0.20 -0.04 2.39 1.95 2byfA16 GLN 108 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 2byfA16 GLN 108 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2byfA16 VAL 109 H -0.02 0.06 -0.09 -0.55 8.24 7.64 2byfA16 VAL 109 HA -0.00 0.10 0.47 -0.75 4.13 3.94 2byfA16 VAL 109 HB -0.00 0.07 0.06 -0.04 2.12 2.21 2byfA16 VAL 109 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 2byfA16 VAL 109 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 2byfA16 GLN 110 H -0.00 0.37 -0.21 -0.55 8.47 8.09 2byfA16 GLN 110 HA 0.01 -0.13 0.30 -0.75 4.36 3.78 2byfA16 GLN 110 HB2 -0.00 0.06 0.09 -0.04 2.15 2.26 2byfA16 GLN 110 HB3 0.00 -0.01 0.05 -0.04 2.02 2.01 2byfA16 GLN 110 HG2 0.00 0.21 0.07 -0.04 2.40 2.64 2byfA16 GLN 110 HG3 0.00 -0.05 0.00 -0.04 2.39 2.31 2byfA16 GLN 110 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2byfA16 GLN 110 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2byfA16 ALA 111 H 0.00 0.17 0.40 -0.55 8.40 8.43 2byfA16 ALA 111 HA 0.00 0.16 0.49 -0.75 4.34 4.24 2byfA16 ALA 111 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2byfA16 SER 112 H 0.01 0.01 0.11 -0.55 8.46 8.04 2byfA16 SER 112 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 2byfA16 SER 112 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2byfA16 SER 112 HB3 0.01 0.18 0.07 -0.04 3.93 4.14 2byfA16 ARG 113 H 0.00 0.00 0.32 -0.55 8.46 8.24 2byfA16 ARG 113 HA 0.00 0.20 0.79 -0.75 4.34 4.57 2byfA16 ARG 113 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2byfA16 ARG 113 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 2byfA16 ARG 113 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 2byfA16 ARG 113 HG3 0.00 0.04 -0.52 -0.04 1.67 1.16 2byfA16 ARG 113 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 2byfA16 ARG 113 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2byfA16 GLU 114 H 0.00 0.01 0.20 -0.55 8.60 8.26 2byfA16 GLU 114 HA 0.00 0.14 0.52 -0.75 4.29 4.20 2byfA16 GLU 114 HB2 0.00 -0.02 0.22 -0.04 2.09 2.25 2byfA16 GLU 114 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2byfA16 GLU 114 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2byfA16 GLU 114 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 2byfA16 ASP 115 H 0.01 0.03 0.11 -0.55 8.40 7.99 2byfA16 ASP 115 HA 0.01 0.14 0.77 -0.75 4.63 4.79 2byfA16 ASP 115 HB2 0.01 0.08 0.05 -0.04 2.71 2.80 2byfA16 ASP 115 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2byfA16 LYS 116 H 0.01 0.12 0.05 -0.55 8.42 8.05 2byfA16 LYS 116 HA 0.01 0.23 0.57 -0.75 4.32 4.38 2byfA16 LYS 116 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 2byfA16 LYS 116 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 2byfA16 LYS 116 HG2 0.01 0.06 -0.28 -0.04 1.46 1.21 2byfA16 LYS 116 HG3 0.01 0.10 -0.28 -0.04 1.46 1.25 2byfA16 LYS 116 HD2 0.01 0.07 -0.05 -0.04 1.69 1.68 2byfA16 LYS 116 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2byfA16 LYS 116 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2byfA16 LYS 116 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89