============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 17 0.840 4.957 -0.548 0.288 -99.200 -91.000 HIS 40 0.900 -0.374 10.668 7.232 -99.200 -91.000 PHE 51 1.000 -3.099 -1.885 -8.699 -99.200 -91.000 TYR 52 0.840 -2.976 -9.111 -0.045 -99.200 -91.000 PHE 57 1.000 0.041 -5.756 1.704 -99.200 -91.000 PHE 58 1.000 2.971 -1.748 -6.801 -99.200 -91.000 TRP 60 1.040 1.688 4.027 -6.878 -99.200 -91.000 TRP6 60 1.020 -0.277 2.911 -7.417 -99.200 -91.000 HIS 64 0.900 6.657 17.785 0.291 -99.200 -91.000 HIS 74 0.900 5.048 6.563 10.705 -99.200 -91.000 HIS 81 0.900 4.509 -3.082 5.465 -99.200 -91.000 PHE 97 1.000 -3.925 4.674 -9.855 -99.200 -91.000 TRP 100 1.040 -4.158 4.063 -0.413 -99.200 -91.000 TRP6 100 1.020 -5.901 2.930 0.599 -99.200 -91.000 HIS 101 0.900 -8.652 4.987 -6.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bunA8 LEU 5 HA -0.00 -0.05 0.15 -0.75 4.35 3.70 2bunA8 LEU 5 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.51 2bunA8 LEU 5 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 2bunA8 LEU 5 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 2bunA8 LEU 5 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 2bunA8 LEU 5 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2bunA8 GLU 6 H -0.00 0.30 0.14 -0.55 8.60 8.49 2bunA8 GLU 6 HA 0.00 0.12 0.56 -0.75 4.29 4.21 2bunA8 GLU 6 HB2 0.00 0.07 -0.09 -0.04 2.09 2.03 2bunA8 GLU 6 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2bunA8 GLU 6 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.29 2bunA8 GLU 6 HG3 0.00 0.19 -0.07 -0.04 2.34 2.43 2bunA8 ALA 7 H 0.00 0.13 0.09 -0.55 8.40 8.08 2bunA8 ALA 7 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2bunA8 ALA 7 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2bunA8 ASP 8 H 0.00 0.10 0.19 -0.55 8.40 8.15 2bunA8 ASP 8 HA 0.00 0.09 0.56 -0.75 4.63 4.53 2bunA8 ASP 8 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2bunA8 ASP 8 HB3 0.00 -0.01 0.19 -0.04 2.70 2.85 2bunA8 VAL 9 H 0.01 0.19 0.18 -0.55 8.24 8.06 2bunA8 VAL 9 HA 0.01 0.10 0.27 -0.75 4.13 3.75 2bunA8 VAL 9 HB 0.01 0.02 0.19 -0.04 2.12 2.30 2bunA8 VAL 9 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 2bunA8 VAL 9 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90 2bunA8 THR 10 H 0.01 -0.06 -0.79 -0.55 8.28 6.89 2bunA8 THR 10 HA 0.02 -0.06 0.26 -0.75 4.39 3.85 2bunA8 THR 10 HB 0.01 -0.03 -0.06 -0.04 4.32 4.21 2bunA8 THR 10 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2bunA8 MET 11 H 0.02 0.11 0.01 -0.55 8.47 8.06 2bunA8 MET 11 HA 0.03 0.21 0.62 -0.75 4.52 4.63 2bunA8 MET 11 HB2 0.03 -0.05 0.18 -0.04 2.15 2.27 2bunA8 MET 11 HB3 0.04 -0.03 0.10 -0.04 2.03 2.10 2bunA8 MET 11 HG2 0.05 -0.06 -0.01 -0.04 2.63 2.56 2bunA8 MET 11 HG3 0.05 0.23 0.01 -0.04 2.56 2.81 2bunA8 MET 11 HE3 0.03 0.05 -0.05 -0.04 2.10 2.09 2bunA8 THR 12 H 0.02 0.62 -0.27 -0.55 8.28 8.11 2bunA8 THR 12 HA 0.02 0.15 0.94 -0.75 4.39 4.75 2bunA8 THR 12 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 2bunA8 THR 12 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 2bunA8 GLY 13 H 0.03 0.30 0.01 -0.55 8.43 8.22 2bunA8 GLY 13 HA2 0.04 0.11 0.28 -0.51 4.01 3.92 2bunA8 GLY 13 HA3 0.03 0.14 0.77 -0.51 4.01 4.44 2bunA8 SER 14 H 0.04 0.04 0.15 -0.55 8.46 8.14 2bunA8 SER 14 HA 0.03 0.28 1.00 -0.75 4.49 5.05 2bunA8 SER 14 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2bunA8 SER 14 HB3 0.03 0.05 -0.06 -0.04 3.93 3.90 2bunA8 ASP 15 H 0.06 0.03 0.12 -0.55 8.40 8.06 2bunA8 ASP 15 HA 0.03 0.27 0.78 -0.75 4.63 4.96 2bunA8 ASP 15 HB2 0.29 -0.04 0.27 -0.04 2.71 3.19 2bunA8 ASP 15 HB3 0.11 0.04 0.05 -0.04 2.70 2.86 2bunA8 LEU 16 H 0.04 0.45 -0.38 -0.55 8.37 7.93 2bunA8 LEU 16 HA 0.02 0.31 0.89 -0.75 4.35 4.82 2bunA8 LEU 16 HB2 0.05 0.15 -0.41 -0.04 1.64 1.39 2bunA8 LEU 16 HB3 0.05 -0.09 -0.10 -0.04 1.64 1.46 2bunA8 LEU 16 HG 0.05 -0.03 -0.31 -0.04 1.64 1.31 2bunA8 LEU 16 HD13 0.07 0.06 -0.34 -0.04 0.93 0.68 2bunA8 LEU 16 HD23 0.05 -0.04 -0.32 -0.04 0.89 0.53 2bunA8 VAL 17 H 0.02 0.71 0.47 -0.55 8.24 8.89 2bunA8 VAL 17 HA 0.03 -0.01 1.07 -0.75 4.13 4.47 2bunA8 VAL 17 HB -0.03 -0.02 -0.01 -0.04 2.12 2.01 2bunA8 VAL 17 HG13 0.01 0.00 -0.25 -0.04 0.97 0.70 2bunA8 VAL 17 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2bunA8 SER 18 H 0.08 0.84 0.29 -0.55 8.46 9.12 2bunA8 SER 18 HA 0.11 0.48 1.07 -0.75 4.49 5.39 2bunA8 SER 18 HB2 0.42 0.00 -0.12 -0.04 3.95 4.21 2bunA8 SER 18 HB3 0.19 -0.11 -0.03 -0.04 3.93 3.94 2bunA8 CYS 19 H 0.11 0.32 0.21 -0.55 8.50 8.59 2bunA8 CYS 19 HA 0.10 0.21 1.17 -0.75 4.58 5.30 2bunA8 CYS 19 HB2 0.11 -0.02 0.16 -0.04 2.97 3.18 2bunA8 CYS 19 HB3 0.09 0.03 0.04 -0.04 2.97 3.09 2bunA8 CYS 20 H 0.10 0.91 0.30 -0.55 8.50 9.26 2bunA8 CYS 20 HA 0.05 0.06 0.99 -0.75 4.58 4.92 2bunA8 CYS 20 HB2 0.07 0.01 0.17 -0.04 2.97 3.18 2bunA8 CYS 20 HB3 0.10 0.01 -0.02 -0.04 2.97 3.03 2bunA8 TYR 21 H -0.42 0.65 0.42 -0.55 8.29 8.39 2bunA8 TYR 21 HA -0.07 0.57 1.40 -0.75 4.56 5.70 2bunA8 TYR 21 HB2 -0.08 -0.02 -0.40 -0.04 3.06 2.52 2bunA8 TYR 21 HB3 -0.07 -0.10 -0.14 -0.04 2.98 2.62 2bunA8 TYR 21 HD2 -0.09 -0.02 -0.36 -0.04 7.15 6.65 2bunA8 TYR 21 HE2 -0.07 -0.06 -0.14 -0.04 6.85 6.55 2bunA8 ARG 22 H 0.16 0.99 0.42 -0.55 8.46 9.48 2bunA8 ARG 22 HA 0.18 0.13 1.02 -0.75 4.34 4.92 2bunA8 ARG 22 HB2 0.22 0.03 -0.00 -0.04 1.90 2.10 2bunA8 ARG 22 HB3 0.12 0.05 0.23 -0.04 1.80 2.16 2bunA8 ARG 22 HG2 0.18 -0.01 -0.00 -0.04 1.67 1.80 2bunA8 ARG 22 HG3 0.11 -0.00 -0.02 -0.04 1.67 1.72 2bunA8 ARG 22 HD2 0.12 0.08 -0.42 -0.04 3.22 2.96 2bunA8 ARG 22 HD3 0.08 -0.02 -0.12 -0.04 3.22 3.12 2bunA8 SER 23 H 0.17 0.94 0.50 -0.55 8.46 9.53 2bunA8 SER 23 HA 0.12 0.12 1.13 -0.75 4.49 5.10 2bunA8 SER 23 HB2 0.27 0.18 0.22 -0.04 3.95 4.58 2bunA8 SER 23 HB3 0.28 -0.43 0.31 -0.04 3.93 4.05 2bunA8 LEU 24 H 0.12 -0.05 0.17 -0.55 8.37 8.07 2bunA8 LEU 24 HA 0.07 0.27 1.02 -0.75 4.35 4.96 2bunA8 LEU 24 HB2 0.06 -0.08 0.11 -0.04 1.64 1.68 2bunA8 LEU 24 HB3 0.04 0.11 0.17 -0.04 1.64 1.93 2bunA8 LEU 24 HG 0.04 0.04 -0.03 -0.04 1.64 1.66 2bunA8 LEU 24 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 2bunA8 LEU 24 HD23 0.06 -0.02 -0.25 -0.04 0.89 0.63 2bunA8 ALA 25 H 0.19 0.00 -0.25 -0.55 8.40 7.79 2bunA8 ALA 25 HA 0.09 -0.24 0.23 -0.75 4.34 3.67 2bunA8 ALA 25 HB3 -0.83 0.04 -0.08 -0.04 1.41 0.50 2bunA8 ALA 26 H 0.09 0.01 -0.51 -0.55 8.40 7.44 2bunA8 ALA 26 HA 0.04 0.15 0.22 -0.75 4.34 4.00 2bunA8 ALA 26 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 2bunA8 PRO 27 HA 0.02 0.13 0.48 -0.51 4.44 4.56 2bunA8 PRO 27 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 2bunA8 PRO 27 HB3 0.02 0.05 0.18 -0.04 2.02 2.23 2bunA8 PRO 27 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2bunA8 PRO 27 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 2bunA8 PRO 27 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 2bunA8 PRO 27 HD3 0.03 0.27 0.22 -0.04 3.65 4.12 2bunA8 ASP 28 H 0.03 -0.02 -0.90 -0.55 8.40 6.96 2bunA8 ASP 28 HA 0.02 0.22 0.77 -0.75 4.63 4.88 2bunA8 ASP 28 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.66 2bunA8 ASP 28 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 2bunA8 LEU 29 H 0.02 0.31 -0.29 -0.55 8.37 7.86 2bunA8 LEU 29 HA 0.03 0.09 0.51 -0.75 4.35 4.22 2bunA8 LEU 29 HB2 0.02 0.08 -0.04 -0.04 1.64 1.65 2bunA8 LEU 29 HB3 0.03 -0.09 0.03 -0.04 1.64 1.56 2bunA8 LEU 29 HG 0.03 0.18 -0.01 -0.04 1.64 1.81 2bunA8 LEU 29 HD13 0.03 -0.05 -0.17 -0.04 0.93 0.69 2bunA8 LEU 29 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.82 2bunA8 THR 30 H 0.02 0.15 0.20 -0.55 8.28 8.10 2bunA8 THR 30 HA 0.01 0.22 0.87 -0.75 4.39 4.73 2bunA8 THR 30 HB 0.01 -0.27 -0.03 -0.04 4.32 3.99 2bunA8 THR 30 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 2bunA8 LEU 31 H 0.00 0.30 0.15 -0.55 8.37 8.28 2bunA8 LEU 31 HA 0.00 0.11 0.39 -0.75 4.35 4.09 2bunA8 LEU 31 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 2bunA8 LEU 31 HB3 0.00 -0.06 0.17 -0.04 1.64 1.71 2bunA8 LEU 31 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 2bunA8 LEU 31 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2bunA8 LEU 31 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 2bunA8 ARG 32 H 0.01 0.15 -0.17 -0.55 8.46 7.89 2bunA8 ARG 32 HA 0.01 0.10 0.20 -0.75 4.34 3.90 2bunA8 ARG 32 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 2bunA8 ARG 32 HB3 0.00 0.04 0.00 -0.04 1.80 1.80 2bunA8 ARG 32 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 2bunA8 ARG 32 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 2bunA8 ARG 32 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 2bunA8 ARG 32 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2bunA8 ASP 33 H 0.01 0.18 -0.52 -0.55 8.40 7.52 2bunA8 ASP 33 HA 0.01 0.11 0.61 -0.75 4.63 4.60 2bunA8 ASP 33 HB2 0.02 0.16 0.22 -0.04 2.71 3.07 2bunA8 ASP 33 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 2bunA8 LEU 34 H 0.03 0.38 -0.07 -0.55 8.37 8.16 2bunA8 LEU 34 HA 0.11 0.04 0.57 -0.75 4.35 4.32 2bunA8 LEU 34 HB2 0.03 0.10 0.19 -0.04 1.64 1.93 2bunA8 LEU 34 HB3 0.09 0.03 0.07 -0.04 1.64 1.78 2bunA8 LEU 34 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2bunA8 LEU 34 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.03 2bunA8 LEU 34 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 2bunA8 LEU 35 H 0.03 0.62 -0.04 -0.55 8.37 8.43 2bunA8 LEU 35 HA 0.05 0.04 0.42 -0.75 4.35 4.10 2bunA8 LEU 35 HB2 0.02 0.02 0.03 -0.04 1.64 1.66 2bunA8 LEU 35 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 2bunA8 LEU 35 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 2bunA8 LEU 35 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2bunA8 LEU 35 HD23 0.02 0.08 -0.06 -0.04 0.89 0.89 2bunA8 ASP 36 H 0.02 0.22 -0.57 -0.55 8.40 7.53 2bunA8 ASP 36 HA -0.01 0.08 0.77 -0.75 4.63 4.73 2bunA8 ASP 36 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2bunA8 ASP 36 HB3 -0.00 0.11 0.23 -0.04 2.70 2.99 2bunA8 ILE 37 H 0.03 0.69 0.01 -0.55 8.25 8.43 2bunA8 ILE 37 HA -0.04 -0.02 0.35 -0.75 4.18 3.72 2bunA8 ILE 37 HB 0.12 0.13 0.29 -0.04 1.89 2.39 2bunA8 ILE 37 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2bunA8 ILE 37 HG13 0.03 0.17 0.16 -0.04 1.21 1.53 2bunA8 ILE 37 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 2bunA8 ILE 37 HD13 0.17 -0.03 -0.03 -0.04 0.88 0.95 2bunA8 VAL 38 H 0.09 0.68 -0.10 -0.55 8.24 8.36 2bunA8 VAL 38 HA 0.20 -0.01 0.30 -0.75 4.13 3.87 2bunA8 VAL 38 HB 0.25 0.02 0.06 -0.04 2.12 2.41 2bunA8 VAL 38 HG13 0.09 0.03 0.03 -0.04 0.97 1.07 2bunA8 VAL 38 HG23 0.32 -0.01 -0.11 -0.04 0.95 1.11 2bunA8 GLU 39 H -0.01 0.26 -0.49 -0.55 8.60 7.81 2bunA8 GLU 39 HA -0.03 0.02 0.35 -0.75 4.29 3.88 2bunA8 GLU 39 HB2 -0.03 0.15 0.23 -0.04 2.09 2.40 2bunA8 GLU 39 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2bunA8 GLU 39 HG2 0.01 0.10 0.11 -0.04 2.34 2.53 2bunA8 GLU 39 HG3 -0.00 0.00 0.11 -0.04 2.34 2.41 2bunA8 THR 40 H -0.09 0.77 0.07 -0.55 8.28 8.49 2bunA8 THR 40 HA -0.09 -0.01 0.26 -0.75 4.39 3.80 2bunA8 THR 40 HB -0.11 0.04 0.05 -0.04 4.32 4.25 2bunA8 THR 40 HG23 -0.10 -0.01 -0.08 -0.04 1.22 0.98 2bunA8 SER 41 H -0.33 0.69 -0.30 -0.55 8.46 7.97 2bunA8 SER 41 HA -0.36 0.02 0.33 -0.75 4.49 3.73 2bunA8 SER 41 HB2 -0.51 0.04 0.03 -0.04 3.95 3.46 2bunA8 SER 41 HB3 -1.56 0.05 0.06 -0.04 3.93 2.44 2bunA8 GLN 42 H -0.68 0.54 -0.04 -0.55 8.47 7.74 2bunA8 GLN 42 HA -0.26 -0.03 0.22 -0.75 4.36 3.53 2bunA8 GLN 42 HB2 0.14 -0.02 0.09 -0.04 2.15 2.32 2bunA8 GLN 42 HB3 0.16 0.01 0.09 -0.04 2.02 2.24 2bunA8 GLN 42 HG2 -0.10 0.26 0.27 -0.04 2.40 2.79 2bunA8 GLN 42 HG3 -0.01 -0.04 -0.09 -0.04 2.39 2.20 2bunA8 GLN 42 HE21 0.16 -0.05 -0.02 -0.04 6.97 7.01 2bunA8 GLN 42 HE22 0.22 0.02 0.01 -0.04 7.69 7.90 2bunA8 ALA 43 H -0.15 0.56 -0.23 -0.55 8.40 8.03 2bunA8 ALA 43 HA -0.04 0.06 0.45 -0.75 4.34 4.05 2bunA8 ALA 43 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2bunA8 HIS 44 H -0.04 0.47 -0.12 -0.55 8.41 8.18 2bunA8 HIS 44 HA -0.06 0.07 0.60 -0.75 4.63 4.48 2bunA8 HIS 44 HB2 -0.08 0.03 0.13 -0.04 3.26 3.31 2bunA8 HIS 44 HB3 -0.11 0.10 0.12 -0.04 3.20 3.26 2bunA8 HIS 44 HD2 -0.02 0.01 0.07 -0.04 6.97 6.98 2bunA8 HIS 44 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2bunA8 ASN 45 H -0.14 0.61 -0.15 -0.55 8.53 8.30 2bunA8 ASN 45 HA -0.20 -0.08 0.48 -0.75 4.76 4.21 2bunA8 ASN 45 HB2 -0.17 0.03 0.07 -0.04 2.88 2.78 2bunA8 ASN 45 HB3 -0.05 0.31 -0.08 -0.04 2.79 2.94 2bunA8 ASN 45 HD21 -0.15 -0.07 -0.12 -0.04 7.03 6.65 2bunA8 ASN 45 HD22 -0.17 -0.05 -0.12 -0.04 7.74 7.36 2bunA8 ALA 46 H -0.07 0.64 -0.11 -0.55 8.40 8.32 2bunA8 ALA 46 HA -0.03 0.05 0.40 -0.75 4.34 4.01 2bunA8 ALA 46 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2bunA8 ARG 47 H -0.07 0.30 -0.39 -0.55 8.46 7.75 2bunA8 ARG 47 HA -0.03 0.06 0.53 -0.75 4.34 4.15 2bunA8 ARG 47 HB2 -0.00 0.13 0.19 -0.04 1.90 2.17 2bunA8 ARG 47 HB3 -0.05 0.05 0.21 -0.04 1.80 1.97 2bunA8 ARG 47 HG2 0.05 -0.04 0.02 -0.04 1.67 1.65 2bunA8 ARG 47 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2bunA8 ARG 47 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 2bunA8 ARG 47 HD3 -0.01 0.03 0.07 -0.04 3.22 3.26 2bunA8 ALA 48 H -0.25 0.82 0.11 -0.55 8.40 8.53 2bunA8 ALA 48 HA -0.12 0.06 0.41 -0.75 4.34 3.94 2bunA8 ALA 48 HB3 -0.41 -0.04 0.14 -0.04 1.41 1.06 2bunA8 GLN 49 H -0.09 0.30 -0.73 -0.55 8.47 7.41 2bunA8 GLN 49 HA -0.03 0.11 0.22 -0.75 4.36 3.91 2bunA8 GLN 49 HB2 -0.02 0.13 0.23 -0.04 2.15 2.44 2bunA8 GLN 49 HB3 -0.01 -0.09 0.17 -0.04 2.02 2.05 2bunA8 GLN 49 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2bunA8 GLN 49 HG3 -0.04 0.13 -0.42 -0.04 2.39 2.02 2bunA8 GLN 49 HE21 -0.05 0.01 -0.21 -0.04 6.97 6.68 2bunA8 GLN 49 HE22 -0.06 -0.12 0.01 -0.04 7.69 7.48 2bunA8 LEU 50 H -0.09 0.25 -0.19 -0.55 8.37 7.79 2bunA8 LEU 50 HA -0.02 0.20 0.75 -0.75 4.35 4.52 2bunA8 LEU 50 HB2 -0.12 -0.03 0.11 -0.04 1.64 1.56 2bunA8 LEU 50 HB3 -0.06 -0.03 -0.12 -0.04 1.64 1.39 2bunA8 LEU 50 HG -0.03 -0.01 -0.20 -0.04 1.64 1.35 2bunA8 LEU 50 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2bunA8 LEU 50 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.53 2bunA8 THR 51 H -0.02 0.65 0.38 -0.55 8.28 8.75 2bunA8 THR 51 HA 0.03 0.17 0.58 -0.75 4.39 4.41 2bunA8 THR 51 HB 0.06 -0.08 -0.22 -0.04 4.32 4.04 2bunA8 THR 51 HG23 0.03 0.08 -0.47 -0.04 1.22 0.82 2bunA8 GLY 52 H -0.04 0.65 -0.26 -0.55 8.43 8.23 2bunA8 GLY 52 HA2 -0.00 0.08 0.29 -0.51 4.01 3.86 2bunA8 GLY 52 HA3 -0.79 0.07 0.76 -0.51 4.01 3.54 2bunA8 ALA 53 H -1.02 0.53 0.39 -0.55 8.40 7.76 2bunA8 ALA 53 HA -0.96 0.13 0.49 -0.75 4.34 3.25 2bunA8 ALA 53 HB3 -0.66 0.05 0.07 -0.04 1.41 0.83 2bunA8 LEU 54 H -0.59 0.26 0.13 -0.55 8.37 7.63 2bunA8 LEU 54 HA 0.04 0.26 1.16 -0.75 4.35 5.05 2bunA8 LEU 54 HB2 0.04 0.04 -0.01 -0.04 1.64 1.68 2bunA8 LEU 54 HB3 -0.17 -0.15 0.23 -0.04 1.64 1.51 2bunA8 LEU 54 HG 0.17 0.19 0.00 -0.04 1.64 1.96 2bunA8 LEU 54 HD13 0.39 -0.01 -0.03 -0.04 0.93 1.24 2bunA8 LEU 54 HD23 0.31 -0.08 -0.18 -0.04 0.89 0.90 2bunA8 PHE 55 H 0.36 0.85 0.30 -0.55 8.34 9.30 2bunA8 PHE 55 HA 0.16 0.13 0.92 -0.75 4.62 5.07 2bunA8 PHE 55 HB2 0.19 -0.01 0.14 -0.04 3.15 3.43 2bunA8 PHE 55 HB3 0.08 0.02 0.00 -0.04 3.06 3.12 2bunA8 PHE 55 HD2 0.20 -0.00 -0.10 -0.04 7.28 7.34 2bunA8 PHE 55 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 2bunA8 PHE 55 HZ 0.21 0.02 -0.09 -0.04 7.32 7.42 2bunA8 TYR 56 H 0.33 0.21 0.08 -0.55 8.29 8.36 2bunA8 TYR 56 HA 0.29 0.30 1.12 -0.75 4.56 5.51 2bunA8 TYR 56 HB2 0.34 -0.03 -0.02 -0.04 3.06 3.30 2bunA8 TYR 56 HB3 0.14 -0.04 0.14 -0.04 2.98 3.18 2bunA8 TYR 56 HD2 0.01 -0.04 -0.35 -0.04 7.15 6.73 2bunA8 TYR 56 HE2 -0.29 0.18 -0.27 -0.04 6.85 6.43 2bunA8 SER 57 H 0.28 0.69 0.08 -0.55 8.46 8.96 2bunA8 SER 57 HA 0.20 0.17 0.94 -0.75 4.49 5.05 2bunA8 SER 57 HB2 0.10 0.01 0.07 -0.04 3.95 4.08 2bunA8 SER 57 HB3 0.14 0.04 -0.09 -0.04 3.93 3.98 2bunA8 GLN 58 H 0.20 0.21 -0.08 -0.55 8.47 8.25 2bunA8 GLN 58 HA 0.13 0.04 0.34 -0.75 4.36 4.12 2bunA8 GLN 58 HB2 0.07 -0.01 -0.07 -0.04 2.15 2.10 2bunA8 GLN 58 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 2bunA8 GLN 58 HG2 0.05 0.01 -0.02 -0.04 2.40 2.39 2bunA8 GLN 58 HG3 0.07 0.05 -0.19 -0.04 2.39 2.27 2bunA8 GLN 58 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 2bunA8 GLN 58 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2bunA8 GLY 59 H 0.10 0.32 0.44 -0.55 8.43 8.74 2bunA8 GLY 59 HA2 0.05 0.02 0.26 -0.51 4.01 3.82 2bunA8 GLY 59 HA3 0.05 0.28 0.86 -0.51 4.01 4.70 2bunA8 VAL 60 H 0.06 0.19 0.19 -0.55 8.24 8.14 2bunA8 VAL 60 HA 0.06 0.17 0.90 -0.75 4.13 4.50 2bunA8 VAL 60 HB 0.10 0.05 0.08 -0.04 2.12 2.31 2bunA8 VAL 60 HG13 0.05 0.00 0.04 -0.04 0.97 1.02 2bunA8 VAL 60 HG23 0.08 0.02 0.11 -0.04 0.95 1.12 2bunA8 PHE 61 H 0.17 0.77 0.37 -0.55 8.34 9.10 2bunA8 PHE 61 HA -0.21 0.13 0.84 -0.75 4.62 4.62 2bunA8 PHE 61 HB2 -0.32 0.08 -0.06 -0.04 3.15 2.81 2bunA8 PHE 61 HB3 -0.01 -0.22 0.17 -0.04 3.06 2.96 2bunA8 PHE 61 HD2 -0.01 -0.14 0.04 -0.04 7.28 7.13 2bunA8 PHE 61 HE2 0.17 0.09 0.07 -0.04 7.38 7.68 2bunA8 PHE 61 HZ 0.11 0.05 0.01 -0.04 7.32 7.45 2bunA8 PHE 62 H 0.35 0.78 0.35 -0.55 8.34 9.27 2bunA8 PHE 62 HA -0.04 0.27 1.26 -0.75 4.62 5.37 2bunA8 PHE 62 HB2 0.06 -0.04 0.03 -0.04 3.15 3.15 2bunA8 PHE 62 HB3 0.19 -0.00 0.24 -0.04 3.06 3.45 2bunA8 PHE 62 HD2 0.19 -0.08 -0.16 -0.04 7.28 7.19 2bunA8 PHE 62 HE2 -0.35 0.00 -0.20 -0.04 7.38 6.79 2bunA8 PHE 62 HZ -0.40 -0.03 -0.13 -0.04 7.32 6.73 2bunA8 GLN 63 H -0.93 0.67 0.35 -0.55 8.47 8.01 2bunA8 GLN 63 HA -0.13 0.17 1.01 -0.75 4.36 4.65 2bunA8 GLN 63 HB2 -0.46 -0.03 -0.14 -0.04 2.15 1.48 2bunA8 GLN 63 HB3 -1.51 -0.03 0.05 -0.04 2.02 0.49 2bunA8 GLN 63 HG2 -0.09 -0.03 -0.10 -0.04 2.40 2.13 2bunA8 GLN 63 HG3 -0.21 0.06 -0.20 -0.04 2.39 1.99 2bunA8 GLN 63 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 2bunA8 GLN 63 HE22 0.51 -0.01 -0.08 -0.04 7.69 8.07 2bunA8 TRP 64 H 0.04 0.49 0.39 -0.55 7.97 8.34 2bunA8 TRP 64 HA -0.28 0.29 0.77 -0.75 4.62 4.64 2bunA8 TRP 64 HB2 -0.11 0.13 0.10 -0.04 3.23 3.30 2bunA8 TRP 64 HB3 -0.44 -0.04 -0.04 -0.04 3.23 2.66 2bunA8 TRP 64 HD1 0.02 -0.00 -0.28 -0.04 7.22 6.92 2bunA8 TRP 64 HE1 0.05 -0.05 -0.18 -0.04 10.20 9.98 2bunA8 TRP 64 HE3 0.07 -0.03 -0.05 -0.04 7.59 7.54 2bunA8 TRP 64 HZ2 -0.59 -0.01 -0.17 -0.04 7.44 6.63 2bunA8 TRP 64 HZ3 -0.12 -0.04 -0.33 -0.04 7.13 6.60 2bunA8 TRP 64 HH2 -1.35 0.04 -0.15 -0.04 7.19 5.69 2bunA8 LEU 65 H 0.06 0.44 0.27 -0.55 8.37 8.59 2bunA8 LEU 65 HA -0.39 0.20 1.04 -0.75 4.35 4.44 2bunA8 LEU 65 HB2 -0.06 0.08 -0.08 -0.04 1.64 1.54 2bunA8 LEU 65 HB3 -0.04 0.03 -0.20 -0.04 1.64 1.39 2bunA8 LEU 65 HG 0.02 -0.10 0.04 -0.04 1.64 1.57 2bunA8 LEU 65 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 2bunA8 LEU 65 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 2bunA8 GLU 66 H -0.18 0.93 0.40 -0.55 8.60 9.20 2bunA8 GLU 66 HA 0.06 0.19 0.90 -0.75 4.29 4.69 2bunA8 GLU 66 HB2 0.01 -0.07 0.23 -0.04 2.09 2.22 2bunA8 GLU 66 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 2bunA8 GLU 66 HG2 0.20 0.06 -0.07 -0.04 2.34 2.49 2bunA8 GLU 66 HG3 -0.08 0.09 -0.09 -0.04 2.34 2.23 2bunA8 GLY 67 H 0.03 0.83 0.45 -0.55 8.43 9.20 2bunA8 GLY 67 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2bunA8 GLY 67 HA3 0.02 0.20 0.46 -0.51 4.01 4.18 2bunA8 HIS 68 H 0.09 0.26 0.16 -0.55 8.41 8.38 2bunA8 HIS 68 HA 0.01 0.54 0.95 -0.75 4.63 5.37 2bunA8 HIS 68 HB2 -0.01 0.09 0.22 -0.04 3.26 3.53 2bunA8 HIS 68 HB3 -0.01 -0.03 0.24 -0.04 3.20 3.35 2bunA8 HIS 68 HD2 -0.01 -0.16 -0.04 -0.04 6.97 6.73 2bunA8 HIS 68 HE1 0.00 0.02 0.04 -0.04 7.75 7.77 2bunA8 PRO 69 HA -0.11 0.04 0.21 -0.51 4.44 4.08 2bunA8 PRO 69 HB2 -0.22 0.04 -0.00 -0.04 2.28 2.05 2bunA8 PRO 69 HB3 -0.12 0.05 0.03 -0.04 2.02 1.93 2bunA8 PRO 69 HG2 -0.61 0.02 0.05 -0.04 2.03 1.45 2bunA8 PRO 69 HG3 -0.18 0.11 -0.02 -0.04 2.03 1.90 2bunA8 PRO 69 HD2 -0.41 0.44 0.16 -0.04 3.68 3.82 2bunA8 PRO 69 HD3 -0.14 0.08 -0.15 -0.04 3.65 3.40 2bunA8 ALA 70 H -0.31 0.19 -0.18 -0.55 8.40 7.55 2bunA8 ALA 70 HA -0.02 0.09 0.50 -0.75 4.34 4.15 2bunA8 ALA 70 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 2bunA8 ALA 71 H 0.10 0.51 0.02 -0.55 8.40 8.48 2bunA8 ALA 71 HA 0.06 0.10 0.54 -0.75 4.34 4.29 2bunA8 ALA 71 HB3 0.03 0.04 0.12 -0.04 1.41 1.57 2bunA8 VAL 72 H -0.00 0.35 -0.35 -0.55 8.24 7.68 2bunA8 VAL 72 HA 0.01 0.06 0.24 -0.75 4.13 3.69 2bunA8 VAL 72 HB -0.01 0.12 -0.09 -0.04 2.12 2.10 2bunA8 VAL 72 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2bunA8 VAL 72 HG23 -0.01 -0.01 -0.43 -0.04 0.95 0.45 2bunA8 ALA 73 H -0.02 0.51 -0.22 -0.55 8.40 8.12 2bunA8 ALA 73 HA -0.03 0.00 0.41 -0.75 4.34 3.97 2bunA8 ALA 73 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2bunA8 GLU 74 H -0.03 0.60 -0.21 -0.55 8.60 8.41 2bunA8 GLU 74 HA -0.19 0.03 0.57 -0.75 4.29 3.94 2bunA8 GLU 74 HB2 -0.04 0.06 0.17 -0.04 2.09 2.23 2bunA8 GLU 74 HB3 -0.01 0.11 0.16 -0.04 1.99 2.21 2bunA8 GLU 74 HG2 -0.47 -0.03 -0.17 -0.04 2.34 1.62 2bunA8 GLU 74 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 2bunA8 VAL 75 H -0.02 0.56 -0.25 -0.55 8.24 7.99 2bunA8 VAL 75 HA 0.06 0.02 0.40 -0.75 4.13 3.86 2bunA8 VAL 75 HB 0.03 0.18 0.18 -0.04 2.12 2.47 2bunA8 VAL 75 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 2bunA8 VAL 75 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 2bunA8 MET 76 H -0.02 0.73 0.05 -0.55 8.47 8.68 2bunA8 MET 76 HA -0.05 -0.04 0.37 -0.75 4.52 4.05 2bunA8 MET 76 HB2 -0.04 0.10 0.22 -0.04 2.15 2.38 2bunA8 MET 76 HB3 -0.05 -0.03 -0.00 -0.04 2.03 1.90 2bunA8 MET 76 HG2 0.00 0.25 0.06 -0.04 2.63 2.90 2bunA8 MET 76 HG3 -0.01 -0.06 -0.11 -0.04 2.56 2.34 2bunA8 MET 76 HE3 0.01 0.00 -0.09 -0.04 2.10 1.99 2bunA8 SER 77 H -0.09 0.85 -0.13 -0.55 8.46 8.55 2bunA8 SER 77 HA -0.04 -0.01 0.26 -0.75 4.49 3.94 2bunA8 SER 77 HB2 -0.07 -0.01 0.10 -0.04 3.95 3.93 2bunA8 SER 77 HB3 -0.16 0.07 0.09 -0.04 3.93 3.90 2bunA8 HIS 78 H -0.10 0.48 -0.38 -0.55 8.41 7.87 2bunA8 HIS 78 HA -0.01 0.06 0.58 -0.75 4.63 4.50 2bunA8 HIS 78 HB2 -0.01 0.11 0.19 -0.04 3.26 3.52 2bunA8 HIS 78 HB3 -0.02 -0.07 -0.02 -0.04 3.20 3.05 2bunA8 HIS 78 HD2 -0.02 0.00 -0.06 -0.04 6.97 6.85 2bunA8 HIS 78 HE1 -0.10 -0.05 -0.06 -0.04 7.75 7.50 2bunA8 ILE 79 H 0.09 0.76 0.00 -0.55 8.25 8.55 2bunA8 ILE 79 HA 0.22 -0.05 0.24 -0.75 4.18 3.84 2bunA8 ILE 79 HB 0.00 0.25 0.14 -0.04 1.89 2.23 2bunA8 ILE 79 HG12 0.23 -0.09 -0.05 -0.04 1.49 1.54 2bunA8 ILE 79 HG13 0.11 0.07 -0.01 -0.04 1.21 1.33 2bunA8 ILE 79 HG23 -0.37 -0.04 -0.19 -0.04 0.93 0.29 2bunA8 ILE 79 HD13 0.22 -0.03 -0.15 -0.04 0.88 0.88 2bunA8 GLN 80 H -0.07 0.94 0.02 -0.55 8.47 8.82 2bunA8 GLN 80 HA -0.18 0.03 0.54 -0.75 4.36 4.01 2bunA8 GLN 80 HB2 -0.06 0.09 -0.00 -0.04 2.15 2.14 2bunA8 GLN 80 HB3 -0.08 -0.04 0.11 -0.04 2.02 1.97 2bunA8 GLN 80 HG2 -0.14 0.06 0.07 -0.04 2.40 2.35 2bunA8 GLN 80 HG3 -0.09 -0.10 -0.03 -0.04 2.39 2.13 2bunA8 GLN 80 HE21 -0.13 0.11 0.18 -0.04 6.97 7.09 2bunA8 GLN 80 HE22 -0.09 -0.04 0.07 -0.04 7.69 7.58 2bunA8 ARG 81 H 0.02 0.42 -0.77 -0.55 8.46 7.57 2bunA8 ARG 81 HA 0.00 0.12 0.79 -0.75 4.34 4.50 2bunA8 ARG 81 HB2 0.05 0.17 0.18 -0.04 1.90 2.26 2bunA8 ARG 81 HB3 0.02 -0.09 0.20 -0.04 1.80 1.89 2bunA8 ARG 81 HG2 0.03 0.46 0.11 -0.04 1.67 2.24 2bunA8 ARG 81 HG3 0.04 -0.12 0.07 -0.04 1.67 1.62 2bunA8 ARG 81 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 2bunA8 ARG 81 HD3 -0.00 0.08 -0.15 -0.04 3.22 3.10 2bunA8 ASP 82 H -0.01 0.11 -0.83 -0.55 8.40 7.12 2bunA8 ASP 82 HA 0.26 -0.11 0.35 -0.75 4.63 4.37 2bunA8 ASP 82 HB2 -0.17 0.25 0.03 -0.04 2.71 2.78 2bunA8 ASP 82 HB3 -0.05 0.13 -0.17 -0.04 2.70 2.57 2bunA8 ARG 83 H 0.22 -0.17 0.11 -0.55 8.46 8.07 2bunA8 ARG 83 HA 0.06 0.12 0.53 -0.75 4.34 4.30 2bunA8 ARG 83 HB2 0.03 -0.04 0.00 -0.04 1.90 1.85 2bunA8 ARG 83 HB3 0.04 0.28 -0.11 -0.04 1.80 1.97 2bunA8 ARG 83 HG2 0.07 -0.03 -0.23 -0.04 1.67 1.44 2bunA8 ARG 83 HG3 0.03 -0.09 -0.13 -0.04 1.67 1.44 2bunA8 ARG 83 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 2bunA8 ARG 83 HD3 0.02 0.23 -0.05 -0.04 3.22 3.37 2bunA8 ARG 84 H 0.11 0.15 0.14 -0.55 8.46 8.31 2bunA8 ARG 84 HA 0.05 0.22 0.85 -0.75 4.34 4.71 2bunA8 ARG 84 HB2 -0.15 0.02 0.06 -0.04 1.90 1.79 2bunA8 ARG 84 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 2bunA8 ARG 84 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 2bunA8 ARG 84 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.54 2bunA8 ARG 84 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 2bunA8 ARG 84 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2bunA8 HIS 85 H 0.28 0.11 -0.13 -0.55 8.41 8.13 2bunA8 HIS 85 HA 0.42 0.19 0.59 -0.75 4.63 5.07 2bunA8 HIS 85 HB2 0.10 -0.15 0.04 -0.04 3.26 3.21 2bunA8 HIS 85 HB3 0.25 -0.00 0.17 -0.04 3.20 3.58 2bunA8 HIS 85 HD2 0.06 -0.01 -0.07 -0.04 6.97 6.90 2bunA8 HIS 85 HE1 -0.03 0.21 0.07 -0.04 7.75 7.95 2bunA8 SER 86 H 0.29 -0.00 0.12 -0.55 8.46 8.32 2bunA8 SER 86 HA 0.10 0.37 1.12 -0.75 4.49 5.33 2bunA8 SER 86 HB2 0.10 0.01 -0.84 -0.04 3.95 3.18 2bunA8 SER 86 HB3 0.09 -0.30 -0.03 -0.04 3.93 3.65 2bunA8 ASN 87 H 0.06 -0.30 0.21 -0.55 8.53 7.95 2bunA8 ASN 87 HA -0.02 0.28 0.51 -0.75 4.76 4.77 2bunA8 ASN 87 HB2 0.01 -0.10 -0.01 -0.04 2.88 2.74 2bunA8 ASN 87 HB3 -0.02 0.07 0.05 -0.04 2.79 2.86 2bunA8 ASN 87 HD21 0.03 -0.16 -0.20 -0.04 7.03 6.66 2bunA8 ASN 87 HD22 0.02 0.07 -0.12 -0.04 7.74 7.67 2bunA8 VAL 88 H -0.07 -0.40 0.18 -0.55 8.24 7.40 2bunA8 VAL 88 HA -0.14 -0.04 0.34 -0.75 4.13 3.53 2bunA8 VAL 88 HB -0.85 -0.14 0.03 -0.04 2.12 1.11 2bunA8 VAL 88 HG13 -0.76 0.02 -0.17 -0.04 0.97 0.03 2bunA8 VAL 88 HG23 -1.15 0.00 -0.23 -0.04 0.95 -0.47 2bunA8 GLU 89 H -0.01 0.47 0.11 -0.55 8.60 8.63 2bunA8 GLU 89 HA -0.07 0.17 1.00 -0.75 4.29 4.63 2bunA8 GLU 89 HB2 0.02 0.10 0.21 -0.04 2.09 2.39 2bunA8 GLU 89 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2bunA8 GLU 89 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 2bunA8 GLU 89 HG3 -0.03 0.06 -0.03 -0.04 2.34 2.30 2bunA8 ILE 90 H -0.09 0.33 0.07 -0.55 8.25 8.02 2bunA8 ILE 90 HA 0.13 0.04 0.51 -0.75 4.18 4.11 2bunA8 ILE 90 HB -0.00 -0.16 0.14 -0.04 1.89 1.83 2bunA8 ILE 90 HG12 -0.10 0.08 0.13 -0.04 1.49 1.55 2bunA8 ILE 90 HG13 -0.07 0.02 0.01 -0.04 1.21 1.14 2bunA8 ILE 90 HG23 0.06 0.04 -0.14 -0.04 0.93 0.85 2bunA8 ILE 90 HD13 -0.26 -0.01 -0.14 -0.04 0.88 0.43 2bunA8 LEU 91 H 0.01 0.09 0.02 -0.55 8.37 7.95 2bunA8 LEU 91 HA 0.02 0.00 0.31 -0.75 4.35 3.93 2bunA8 LEU 91 HB2 0.04 0.24 -0.12 -0.04 1.64 1.77 2bunA8 LEU 91 HB3 0.03 -0.01 0.13 -0.04 1.64 1.74 2bunA8 LEU 91 HG 0.01 -0.13 -0.25 -0.04 1.64 1.23 2bunA8 LEU 91 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 2bunA8 LEU 91 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2bunA8 ALA 92 H 0.05 0.23 -1.00 -0.55 8.40 7.14 2bunA8 ALA 92 HA 0.03 0.12 0.69 -0.75 4.34 4.43 2bunA8 ALA 92 HB3 0.05 0.08 0.09 -0.04 1.41 1.59 2bunA8 GLU 93 H 0.03 0.27 0.02 -0.55 8.60 8.38 2bunA8 GLU 93 HA 0.06 0.21 0.92 -0.75 4.29 4.73 2bunA8 GLU 93 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 2bunA8 GLU 93 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.94 2bunA8 GLU 93 HG2 0.04 0.01 -0.02 -0.04 2.34 2.34 2bunA8 GLU 93 HG3 0.03 -0.11 -0.50 -0.04 2.34 1.72 2bunA8 GLU 94 H 0.07 0.77 0.26 -0.55 8.60 9.15 2bunA8 GLU 94 HA 0.03 0.19 1.05 -0.75 4.29 4.81 2bunA8 GLU 94 HB2 0.05 0.09 -0.02 -0.04 2.09 2.17 2bunA8 GLU 94 HB3 0.04 0.02 -0.05 -0.04 1.99 1.95 2bunA8 GLU 94 HG2 0.08 0.04 0.05 -0.04 2.34 2.46 2bunA8 GLU 94 HG3 0.10 -0.09 0.09 -0.04 2.34 2.39 2bunA8 SER 95 H 0.03 0.18 0.19 -0.55 8.46 8.32 2bunA8 SER 95 HA 0.02 -0.00 0.90 -0.75 4.49 4.66 2bunA8 SER 95 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 2bunA8 SER 95 HB3 0.01 0.17 0.17 -0.04 3.93 4.24 2bunA8 ILE 96 H 0.04 0.46 0.08 -0.55 8.25 8.28 2bunA8 ILE 96 HA 0.05 0.23 0.82 -0.75 4.18 4.54 2bunA8 ILE 96 HB 0.09 -0.26 0.08 -0.04 1.89 1.76 2bunA8 ILE 96 HG12 0.08 -0.02 -0.31 -0.04 1.49 1.19 2bunA8 ILE 96 HG13 0.07 -0.04 -0.49 -0.04 1.21 0.71 2bunA8 ILE 96 HG23 0.10 0.06 -0.25 -0.04 0.93 0.80 2bunA8 ILE 96 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 2bunA8 ALA 97 H 0.06 0.23 0.11 -0.55 8.40 8.25 2bunA8 ALA 97 HA 0.04 0.19 0.63 -0.75 4.34 4.45 2bunA8 ALA 97 HB3 0.04 -0.03 0.04 -0.04 1.41 1.41 2bunA8 LYS 98 H 0.07 -0.06 -0.24 -0.55 8.42 7.64 2bunA8 LYS 98 HA 0.11 -0.03 0.16 -0.75 4.32 3.81 2bunA8 LYS 98 HB2 0.06 -0.03 -0.35 -0.04 1.87 1.52 2bunA8 LYS 98 HB3 0.06 0.32 -0.10 -0.04 1.79 2.03 2bunA8 LYS 98 HG2 0.09 -0.21 0.09 -0.04 1.46 1.39 2bunA8 LYS 98 HG3 0.06 0.04 -0.12 -0.04 1.46 1.39 2bunA8 LYS 98 HD2 0.05 0.14 -0.00 -0.04 1.69 1.83 2bunA8 LYS 98 HD3 0.05 -0.05 0.02 -0.04 1.68 1.66 2bunA8 LYS 98 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 2bunA8 LYS 98 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.81 2bunA8 ARG 99 H 0.09 0.05 0.11 -0.55 8.46 8.16 2bunA8 ARG 99 HA 0.07 0.02 0.22 -0.75 4.34 3.89 2bunA8 ARG 99 HB2 0.05 0.29 -0.29 -0.04 1.90 1.91 2bunA8 ARG 99 HB3 0.04 -0.03 0.09 -0.04 1.80 1.85 2bunA8 ARG 99 HG2 0.04 -0.02 -0.15 -0.04 1.67 1.50 2bunA8 ARG 99 HG3 0.03 0.21 -0.14 -0.04 1.67 1.73 2bunA8 ARG 99 HD2 0.04 -0.08 -0.02 -0.04 3.22 3.12 2bunA8 ARG 99 HD3 0.03 0.07 -0.04 -0.04 3.22 3.23 2bunA8 ARG 100 H 0.17 -0.11 -0.10 -0.55 8.46 7.87 2bunA8 ARG 100 HA 0.10 0.29 0.64 -0.75 4.34 4.61 2bunA8 ARG 100 HB2 0.45 -0.11 0.00 -0.04 1.90 2.20 2bunA8 ARG 100 HB3 0.43 0.08 -0.06 -0.04 1.80 2.21 2bunA8 ARG 100 HG2 0.16 0.10 -0.18 -0.04 1.67 1.71 2bunA8 ARG 100 HG3 0.18 -0.08 -0.37 -0.04 1.67 1.36 2bunA8 ARG 100 HD2 0.30 -0.07 -0.12 -0.04 3.22 3.29 2bunA8 ARG 100 HD3 0.29 0.04 -0.10 -0.04 3.22 3.41 2bunA8 PHE 101 H 0.34 -0.07 0.04 -0.55 8.34 8.10 2bunA8 PHE 101 HA 0.10 0.39 1.12 -0.75 4.62 5.48 2bunA8 PHE 101 HB2 -0.02 -0.13 -0.05 -0.04 3.15 2.90 2bunA8 PHE 101 HB3 0.18 0.24 0.15 -0.04 3.06 3.58 2bunA8 PHE 101 HD2 0.07 -0.09 -0.19 -0.04 7.28 7.03 2bunA8 PHE 101 HE2 0.26 -0.01 -0.10 -0.04 7.38 7.49 2bunA8 PHE 101 HZ 0.37 -0.00 -0.09 -0.04 7.32 7.56 2bunA8 ALA 102 H 0.16 -0.18 -0.06 -0.55 8.40 7.77 2bunA8 ALA 102 HA 0.06 -0.03 0.28 -0.75 4.34 3.90 2bunA8 ALA 102 HB3 0.05 0.06 -0.11 -0.04 1.41 1.38 2bunA8 GLY 103 H 0.12 0.56 -0.67 -0.55 8.43 7.90 2bunA8 GLY 103 HA2 -0.10 0.10 0.35 -0.51 4.01 3.85 2bunA8 GLY 103 HA3 -0.00 0.18 0.47 -0.51 4.01 4.14 2bunA8 TRP 104 H 0.11 0.22 0.15 -0.55 7.97 7.90 2bunA8 TRP 104 HA -0.19 0.26 1.05 -0.75 4.62 4.98 2bunA8 TRP 104 HB2 -0.17 0.00 -0.16 -0.04 3.23 2.86 2bunA8 TRP 104 HB3 -0.13 0.02 0.02 -0.04 3.23 3.10 2bunA8 TRP 104 HD1 -0.27 0.01 -0.07 -0.04 7.22 6.85 2bunA8 TRP 104 HE1 -0.16 -0.01 -0.13 -0.04 10.20 9.86 2bunA8 TRP 104 HE3 -0.10 -0.00 -0.27 -0.04 7.59 7.18 2bunA8 TRP 104 HZ2 -0.02 -0.05 -0.12 -0.04 7.44 7.20 2bunA8 TRP 104 HZ3 -0.04 0.02 -0.12 -0.04 7.13 6.95 2bunA8 TRP 104 HH2 -0.00 -0.09 -0.07 -0.04 7.19 6.98 2bunA8 HIS 105 H -0.93 0.19 -0.24 -0.55 8.41 6.89 2bunA8 HIS 105 HA -0.42 0.19 0.85 -0.75 4.63 4.50 2bunA8 HIS 105 HB2 -0.45 -0.09 0.23 -0.04 3.26 2.91 2bunA8 HIS 105 HB3 -0.30 0.03 0.04 -0.04 3.20 2.93 2bunA8 HIS 105 HD2 0.08 0.23 0.18 -0.04 6.97 7.41 2bunA8 HIS 105 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 2bunA8 MET 106 H -0.31 0.27 0.16 -0.55 8.47 8.04 2bunA8 MET 106 HA -0.54 0.12 0.99 -0.75 4.52 4.33 2bunA8 MET 106 HB2 -0.10 0.05 -0.12 -0.04 2.15 1.93 2bunA8 MET 106 HB3 -0.05 0.03 -0.04 -0.04 2.03 1.92 2bunA8 MET 106 HG2 0.18 0.02 -0.15 -0.04 2.63 2.64 2bunA8 MET 106 HG3 0.04 -0.08 -0.43 -0.04 2.56 2.04 2bunA8 MET 106 HE3 0.26 0.05 0.07 -0.04 2.10 2.44 2bunA8 GLN 107 H -0.09 0.09 0.13 -0.55 8.47 8.05 2bunA8 GLN 107 HA -0.07 0.19 0.79 -0.75 4.36 4.51 2bunA8 GLN 107 HB2 -0.07 0.48 0.23 -0.04 2.15 2.75 2bunA8 GLN 107 HB3 0.09 -0.11 0.18 -0.04 2.02 2.13 2bunA8 GLN 107 HG2 0.17 -0.09 0.11 -0.04 2.40 2.55 2bunA8 GLN 107 HG3 0.07 0.02 -0.01 -0.04 2.39 2.42 2bunA8 GLN 107 HE21 0.22 -0.04 0.11 -0.04 6.97 7.22 2bunA8 GLN 107 HE22 0.12 -0.00 0.03 -0.04 7.69 7.80 2bunA8 LEU 108 H 0.04 0.09 0.07 -0.55 8.37 8.03 2bunA8 LEU 108 HA -0.01 0.20 1.02 -0.75 4.35 4.81 2bunA8 LEU 108 HB2 -0.08 0.04 0.00 -0.04 1.64 1.56 2bunA8 LEU 108 HB3 -0.03 0.10 -0.05 -0.04 1.64 1.61 2bunA8 LEU 108 HG -0.00 -0.12 0.07 -0.04 1.64 1.56 2bunA8 LEU 108 HD13 -0.36 -0.02 0.05 -0.04 0.93 0.55 2bunA8 LEU 108 HD23 -0.24 0.02 0.00 -0.04 0.89 0.64 2bunA8 SER 109 H 0.00 0.19 0.01 -0.55 8.46 8.12 2bunA8 SER 109 HA 0.05 0.21 0.79 -0.75 4.49 4.78 2bunA8 SER 109 HB2 0.03 0.06 0.03 -0.04 3.95 4.04 2bunA8 SER 109 HB3 0.04 0.07 0.01 -0.04 3.93 4.01 2bunA8 CYS 110 H -0.00 0.13 0.00 -0.55 8.50 8.08 2bunA8 CYS 110 HA -0.01 0.12 0.17 -0.75 4.58 4.11 2bunA8 CYS 110 HB2 -0.01 0.06 0.09 -0.04 2.97 3.06 2bunA8 CYS 110 HB3 -0.00 0.04 0.04 -0.04 2.97 3.00 2bunA8 SER 111 H -0.05 0.25 -1.38 -0.55 8.46 6.73 2bunA8 SER 111 HA -0.18 0.04 0.19 -0.75 4.49 3.78 2bunA8 SER 111 HB2 -0.07 0.14 0.40 -0.04 3.95 4.38 2bunA8 SER 111 HB3 -0.15 0.00 0.06 -0.04 3.93 3.80 2bunA8 GLU 112 H -0.05 0.61 0.15 -0.55 8.60 8.76 2bunA8 GLU 112 HA -0.03 0.06 0.39 -0.75 4.29 3.95 2bunA8 GLU 112 HB2 -0.02 -0.07 0.16 -0.04 2.09 2.11 2bunA8 GLU 112 HB3 -0.05 0.18 -0.30 -0.04 1.99 1.77 2bunA8 GLU 112 HG2 -0.03 0.11 -0.05 -0.04 2.34 2.33 2bunA8 GLU 112 HG3 -0.03 0.09 -0.01 -0.04 2.34 2.35 2bunA8 ALA 113 H -0.01 0.22 0.04 -0.55 8.40 8.11 2bunA8 ALA 113 HA -0.01 0.13 0.50 -0.75 4.34 4.21 2bunA8 ALA 113 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 2bunA8 ASP 114 H -0.01 -0.03 -0.05 -0.55 8.40 7.76 2bunA8 ASP 114 HA -0.00 0.30 0.63 -0.75 4.63 4.81 2bunA8 ASP 114 HB2 -0.00 -0.00 0.02 -0.04 2.71 2.68 2bunA8 ASP 114 HB3 -0.01 -0.11 0.18 -0.04 2.70 2.72 2bunA8 MET 115 H -0.01 0.01 0.11 -0.55 8.47 8.04 2bunA8 MET 115 HA -0.00 0.26 0.64 -0.75 4.52 4.66 2bunA8 MET 115 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.12 2bunA8 MET 115 HB3 -0.00 0.04 -0.01 -0.04 2.03 2.02 2bunA8 MET 115 HG2 0.00 -0.06 0.03 -0.04 2.63 2.56 2bunA8 MET 115 HG3 0.00 0.06 0.01 -0.04 2.56 2.59 2bunA8 MET 115 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2bunA8 ARG 116 H -0.01 -0.01 -0.11 -0.55 8.46 7.79 2bunA8 ARG 116 HA -0.01 0.04 0.26 -0.75 4.34 3.88 2bunA8 ARG 116 HB2 -0.00 0.31 -0.15 -0.04 1.90 2.02 2bunA8 ARG 116 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 2bunA8 ARG 116 HG2 -0.00 -0.06 -0.27 -0.04 1.67 1.30 2bunA8 ARG 116 HG3 -0.00 -0.09 -1.00 -0.04 1.67 0.53 2bunA8 ARG 116 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2bunA8 ARG 116 HD3 -0.00 0.20 -0.13 -0.04 3.22 3.24 2bunA8 SER 117 H -0.00 0.51 -0.92 -0.55 8.46 7.51 2bunA8 SER 117 HA -0.00 0.20 0.51 -0.75 4.49 4.44 2bunA8 SER 117 HB2 0.00 0.10 0.12 -0.04 3.95 4.13 2bunA8 SER 117 HB3 0.00 -0.03 0.03 -0.04 3.93 3.90 2bunA8 LEU 118 H -0.00 -0.05 -1.07 -0.55 8.37 6.71 2bunA8 LEU 118 HA 0.00 0.26 0.64 -0.75 4.35 4.49 2bunA8 LEU 118 HB2 -0.01 -0.07 -0.06 -0.04 1.64 1.46 2bunA8 LEU 118 HB3 -0.00 0.10 0.12 -0.04 1.64 1.81 2bunA8 LEU 118 HG -0.00 -0.16 -0.20 -0.04 1.64 1.23 2bunA8 LEU 118 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2bunA8 LEU 118 HD23 0.00 0.06 -0.08 -0.04 0.89 0.83 2bunA8 GLY 119 H -0.00 0.09 -0.40 -0.55 8.43 7.57 2bunA8 GLY 119 HA2 -0.00 0.26 0.89 -0.51 4.01 4.65 2bunA8 GLY 119 HA3 -0.00 0.08 0.15 -0.51 4.01 3.73 2bunA8 LEU 120 H -0.00 0.11 0.07 -0.55 8.37 8.00 2bunA8 LEU 120 HA -0.00 0.20 0.79 -0.75 4.35 4.57 2bunA8 LEU 120 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.61 2bunA8 LEU 120 HB3 -0.00 0.01 0.24 -0.04 1.64 1.85 2bunA8 LEU 120 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 2bunA8 LEU 120 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 2bunA8 LEU 120 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 2bunA8 ALA 121 H -0.00 0.53 0.16 -0.55 8.40 8.55 2bunA8 ALA 121 HA -0.00 0.14 0.77 -0.75 4.34 4.50 2bunA8 ALA 121 HB3 -0.00 -0.00 0.00 -0.04 1.41 1.37 2bunA8 GLU 122 H -0.00 0.31 0.02 -0.55 8.60 8.38 2bunA8 GLU 122 HA 0.00 0.08 0.42 -0.75 4.29 4.03 2bunA8 GLU 122 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 2bunA8 GLU 122 HB3 0.00 -0.13 0.13 -0.04 1.99 1.94 2bunA8 GLU 122 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 2bunA8 GLU 122 HG3 0.00 0.18 -0.21 -0.04 2.34 2.27 2bunA8 SER 123 H 0.00 -0.01 -0.01 -0.55 8.46 7.89 2bunA8 SER 123 HA 0.00 -0.03 0.32 -0.75 4.49 4.02 2bunA8 SER 123 HB2 0.00 -0.05 -0.19 -0.04 3.95 3.66 2bunA8 SER 123 HB3 0.00 0.31 0.01 -0.04 3.93 4.21 2bunA8 ARG 124 H 0.00 0.19 0.05 -0.55 8.46 8.15 2bunA8 ARG 124 HA 0.00 0.14 0.59 -0.75 4.34 4.32 2bunA8 ARG 124 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2bunA8 ARG 124 HB3 0.00 0.09 -0.14 -0.04 1.80 1.71 2bunA8 ARG 124 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 2bunA8 ARG 124 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 2bunA8 ARG 124 HD2 0.00 -0.15 -0.02 -0.04 3.22 3.01 2bunA8 ARG 124 HD3 0.00 0.02 -0.00 -0.04 3.22 3.19 2bunA8 GLN 125 H 0.00 0.34 0.01 -0.55 8.47 8.27 2bunA8 GLN 125 HA 0.00 0.20 0.46 -0.75 4.36 4.26 2bunA8 GLN 125 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 2bunA8 GLN 125 HB3 0.00 0.07 -0.17 -0.04 2.02 1.88 2bunA8 GLN 125 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2bunA8 GLN 125 HG3 0.00 0.03 -0.04 -0.04 2.39 2.33 2bunA8 GLN 125 HE21 0.00 0.02 -0.12 -0.04 6.97 6.83 2bunA8 GLN 125 HE22 0.00 0.05 -0.18 -0.04 7.69 7.52