============================================================================= 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 4.568 -0.838 0.294 -99.200 -91.000 HIS 40 0.900 0.616 10.241 7.859 -99.200 -91.000 PHE 51 1.000 -4.048 -2.535 -8.643 -99.200 -91.000 TYR 52 0.840 -2.694 -9.274 0.187 -99.200 -91.000 PHE 57 1.000 0.117 -5.759 1.589 -99.200 -91.000 PHE 58 1.000 3.173 -1.926 -7.288 -99.200 -91.000 TRP 60 1.040 1.595 3.790 -7.250 -99.200 -91.000 TRP6 60 1.020 -0.403 2.663 -7.717 -99.200 -91.000 HIS 64 0.900 7.001 17.891 -0.499 -99.200 -91.000 HIS 74 0.900 2.630 4.843 10.852 -99.200 -91.000 HIS 81 0.900 4.471 -3.671 5.130 -99.200 -91.000 PHE 97 1.000 -4.461 4.941 -9.782 -99.200 -91.000 TRP 100 1.040 -3.706 4.104 -0.347 -99.200 -91.000 TRP6 100 1.020 -5.378 2.949 0.769 -99.200 -91.000 HIS 101 0.900 -8.308 5.306 -5.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bunA17 LEU 5 HA 0.00 -0.10 0.21 -0.75 4.35 3.71 2bunA17 LEU 5 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 2bunA17 LEU 5 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.56 2bunA17 LEU 5 HG 0.00 0.26 -0.19 -0.04 1.64 1.67 2bunA17 LEU 5 HD13 0.00 -0.04 0.04 -0.04 0.93 0.89 2bunA17 LEU 5 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2bunA17 GLU 6 H 0.00 0.05 0.08 -0.55 8.60 8.19 2bunA17 GLU 6 HA 0.00 0.14 0.65 -0.75 4.29 4.33 2bunA17 GLU 6 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 2bunA17 GLU 6 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2bunA17 GLU 6 HG2 0.00 -0.02 0.01 -0.04 2.34 2.28 2bunA17 GLU 6 HG3 0.00 0.17 -0.06 -0.04 2.34 2.41 2bunA17 ALA 7 H 0.00 0.11 0.15 -0.55 8.40 8.11 2bunA17 ALA 7 HA 0.00 0.05 0.45 -0.75 4.34 4.09 2bunA17 ALA 7 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2bunA17 ASP 8 H 0.00 0.11 0.18 -0.55 8.40 8.14 2bunA17 ASP 8 HA 0.00 0.06 0.46 -0.75 4.63 4.40 2bunA17 ASP 8 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2bunA17 ASP 8 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 2bunA17 VAL 9 H 0.01 0.13 0.18 -0.55 8.24 8.01 2bunA17 VAL 9 HA 0.01 0.12 0.36 -0.75 4.13 3.86 2bunA17 VAL 9 HB 0.01 0.02 0.13 -0.04 2.12 2.23 2bunA17 VAL 9 HG13 0.01 0.00 0.07 -0.04 0.97 1.00 2bunA17 VAL 9 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 2bunA17 THR 10 H 0.01 -0.10 -0.52 -0.55 8.28 7.12 2bunA17 THR 10 HA 0.01 -0.03 0.20 -0.75 4.39 3.81 2bunA17 THR 10 HB 0.01 -0.17 0.16 -0.04 4.32 4.28 2bunA17 THR 10 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 2bunA17 MET 11 H 0.01 0.10 0.09 -0.55 8.47 8.13 2bunA17 MET 11 HA 0.02 0.08 0.64 -0.75 4.52 4.50 2bunA17 MET 11 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2bunA17 MET 11 HB3 0.02 0.04 -0.05 -0.04 2.03 1.99 2bunA17 MET 11 HG2 0.02 0.05 0.02 -0.04 2.63 2.67 2bunA17 MET 11 HG3 0.02 0.03 0.01 -0.04 2.56 2.58 2bunA17 MET 11 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2bunA17 THR 12 H 0.02 0.19 0.18 -0.55 8.28 8.11 2bunA17 THR 12 HA 0.02 0.16 0.53 -0.75 4.39 4.34 2bunA17 THR 12 HB 0.02 -0.00 0.16 -0.04 4.32 4.45 2bunA17 THR 12 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 2bunA17 GLY 13 H 0.03 0.04 -0.41 -0.55 8.43 7.55 2bunA17 GLY 13 HA2 0.04 0.21 0.32 -0.51 4.01 4.06 2bunA17 GLY 13 HA3 0.04 0.05 0.64 -0.51 4.01 4.23 2bunA17 SER 14 H 0.04 0.03 0.06 -0.55 8.46 8.05 2bunA17 SER 14 HA 0.04 0.21 0.83 -0.75 4.49 4.81 2bunA17 SER 14 HB2 0.04 0.01 0.01 -0.04 3.95 3.96 2bunA17 SER 14 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 2bunA17 ASP 15 H 0.07 -0.04 0.11 -0.55 8.40 7.99 2bunA17 ASP 15 HA 0.04 0.21 0.67 -0.75 4.63 4.80 2bunA17 ASP 15 HB2 0.28 -0.02 0.27 -0.04 2.71 3.19 2bunA17 ASP 15 HB3 0.11 0.04 0.08 -0.04 2.70 2.89 2bunA17 LEU 16 H 0.04 0.48 -0.50 -0.55 8.37 7.85 2bunA17 LEU 16 HA 0.02 0.29 0.95 -0.75 4.35 4.86 2bunA17 LEU 16 HB2 0.05 0.06 -0.52 -0.04 1.64 1.19 2bunA17 LEU 16 HB3 0.05 -0.08 -0.14 -0.04 1.64 1.43 2bunA17 LEU 16 HG 0.06 -0.02 -0.33 -0.04 1.64 1.31 2bunA17 LEU 16 HD13 0.08 0.04 -0.36 -0.04 0.93 0.65 2bunA17 LEU 16 HD23 0.06 -0.02 -0.33 -0.04 0.89 0.56 2bunA17 VAL 17 H 0.02 0.62 0.43 -0.55 8.24 8.77 2bunA17 VAL 17 HA 0.03 0.05 1.14 -0.75 4.13 4.61 2bunA17 VAL 17 HB -0.03 -0.02 0.02 -0.04 2.12 2.05 2bunA17 VAL 17 HG13 0.02 0.03 -0.19 -0.04 0.97 0.78 2bunA17 VAL 17 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.71 2bunA17 SER 18 H 0.08 0.87 0.35 -0.55 8.46 9.22 2bunA17 SER 18 HA 0.13 0.52 1.17 -0.75 4.49 5.56 2bunA17 SER 18 HB2 0.19 -0.03 0.13 -0.04 3.95 4.20 2bunA17 SER 18 HB3 0.41 0.03 -0.11 -0.04 3.93 4.21 2bunA17 CYS 19 H 0.11 0.46 0.23 -0.55 8.50 8.74 2bunA17 CYS 19 HA 0.09 0.30 1.23 -0.75 4.58 5.45 2bunA17 CYS 19 HB2 0.09 -0.02 0.21 -0.04 2.97 3.21 2bunA17 CYS 19 HB3 0.08 0.01 0.05 -0.04 2.97 3.07 2bunA17 CYS 20 H 0.10 0.91 0.30 -0.55 8.50 9.26 2bunA17 CYS 20 HA 0.08 0.05 0.99 -0.75 4.58 4.94 2bunA17 CYS 20 HB2 0.07 0.02 0.20 -0.04 2.97 3.21 2bunA17 CYS 20 HB3 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2bunA17 TYR 21 H -0.30 0.66 0.42 -0.55 8.29 8.51 2bunA17 TYR 21 HA -0.08 0.58 1.18 -0.75 4.56 5.48 2bunA17 TYR 21 HB2 -0.09 -0.05 -0.24 -0.04 3.06 2.64 2bunA17 TYR 21 HB3 -0.07 -0.09 -0.06 -0.04 2.98 2.71 2bunA17 TYR 21 HD2 -0.09 0.11 -0.32 -0.04 7.15 6.81 2bunA17 TYR 21 HE2 -0.12 -0.07 -0.20 -0.04 6.85 6.41 2bunA17 ARG 22 H 0.18 0.74 0.34 -0.55 8.46 9.17 2bunA17 ARG 22 HA 0.09 0.37 1.17 -0.75 4.34 5.22 2bunA17 ARG 22 HB2 0.16 0.01 0.20 -0.04 1.90 2.22 2bunA17 ARG 22 HB3 0.18 0.04 0.05 -0.04 1.80 2.03 2bunA17 ARG 22 HG2 0.09 0.25 0.15 -0.04 1.67 2.11 2bunA17 ARG 22 HG3 0.09 -0.21 -0.32 -0.04 1.67 1.18 2bunA17 ARG 22 HD2 0.08 -0.01 -0.04 -0.04 3.22 3.21 2bunA17 ARG 22 HD3 0.08 0.05 -0.01 -0.04 3.22 3.30 2bunA17 SER 23 H 0.21 0.83 0.49 -0.55 8.46 9.43 2bunA17 SER 23 HA 0.07 0.06 0.44 -0.75 4.49 4.31 2bunA17 SER 23 HB2 0.44 0.07 0.13 -0.04 3.95 4.55 2bunA17 SER 23 HB3 0.17 -0.34 0.25 -0.04 3.93 3.97 2bunA17 LEU 24 H 0.07 0.12 0.05 -0.55 8.37 8.06 2bunA17 LEU 24 HA 0.03 0.24 0.92 -0.75 4.35 4.80 2bunA17 LEU 24 HB2 0.04 -0.02 0.09 -0.04 1.64 1.70 2bunA17 LEU 24 HB3 0.03 0.11 0.21 -0.04 1.64 1.94 2bunA17 LEU 24 HG 0.02 0.05 0.01 -0.04 1.64 1.68 2bunA17 LEU 24 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2bunA17 LEU 24 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 2bunA17 ALA 25 H 0.13 0.04 -0.74 -0.55 8.40 7.27 2bunA17 ALA 25 HA 0.23 -0.27 0.27 -0.75 4.34 3.82 2bunA17 ALA 25 HB3 -0.65 0.03 -0.14 -0.04 1.41 0.62 2bunA17 ALA 26 H 0.16 -0.04 -0.30 -0.55 8.40 7.67 2bunA17 ALA 26 HA 0.06 0.20 0.21 -0.75 4.34 4.06 2bunA17 ALA 26 HB3 0.08 0.04 -0.04 -0.04 1.41 1.45 2bunA17 PRO 27 HA 0.06 0.11 0.41 -0.51 4.44 4.51 2bunA17 PRO 27 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2bunA17 PRO 27 HB3 0.04 0.06 0.18 -0.04 2.02 2.26 2bunA17 PRO 27 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2bunA17 PRO 27 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2bunA17 PRO 27 HD2 0.04 0.02 0.23 -0.04 3.68 3.94 2bunA17 PRO 27 HD3 0.04 0.34 0.27 -0.04 3.65 4.26 2bunA17 ASP 28 H 0.05 -0.03 -0.93 -0.55 8.40 6.94 2bunA17 ASP 28 HA 0.03 0.23 0.72 -0.75 4.63 4.85 2bunA17 ASP 28 HB2 0.03 0.01 0.13 -0.04 2.71 2.83 2bunA17 ASP 28 HB3 0.03 0.00 -0.01 -0.04 2.70 2.67 2bunA17 LEU 29 H 0.06 0.32 -0.32 -0.55 8.37 7.87 2bunA17 LEU 29 HA 0.05 0.10 0.51 -0.75 4.35 4.26 2bunA17 LEU 29 HB2 0.09 0.05 -0.06 -0.04 1.64 1.68 2bunA17 LEU 29 HB3 0.08 -0.11 0.05 -0.04 1.64 1.63 2bunA17 LEU 29 HG 0.10 0.16 0.00 -0.04 1.64 1.86 2bunA17 LEU 29 HD13 0.20 -0.06 -0.22 -0.04 0.93 0.80 2bunA17 LEU 29 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2bunA17 THR 30 H 0.04 0.15 0.16 -0.55 8.28 8.08 2bunA17 THR 30 HA 0.02 0.24 0.90 -0.75 4.39 4.80 2bunA17 THR 30 HB 0.02 -0.26 -0.04 -0.04 4.32 4.00 2bunA17 THR 30 HG23 0.01 0.06 -0.00 -0.04 1.22 1.25 2bunA17 LEU 31 H 0.01 0.29 0.14 -0.55 8.37 8.26 2bunA17 LEU 31 HA 0.00 0.10 0.38 -0.75 4.35 4.08 2bunA17 LEU 31 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 2bunA17 LEU 31 HB3 0.00 -0.04 0.16 -0.04 1.64 1.72 2bunA17 LEU 31 HG 0.00 0.00 -0.18 -0.04 1.64 1.42 2bunA17 LEU 31 HD13 -0.03 0.00 0.02 -0.04 0.93 0.89 2bunA17 LEU 31 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 2bunA17 ARG 32 H 0.01 0.14 -0.12 -0.55 8.46 7.94 2bunA17 ARG 32 HA 0.02 0.11 0.32 -0.75 4.34 4.04 2bunA17 ARG 32 HB2 0.01 0.04 0.08 -0.04 1.90 2.00 2bunA17 ARG 32 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 2bunA17 ARG 32 HG2 0.01 0.05 -0.03 -0.04 1.67 1.67 2bunA17 ARG 32 HG3 0.01 -0.00 -0.19 -0.04 1.67 1.45 2bunA17 ARG 32 HD2 0.01 -0.06 0.08 -0.04 3.22 3.22 2bunA17 ARG 32 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2bunA17 ASP 33 H 0.03 0.13 -0.51 -0.55 8.40 7.50 2bunA17 ASP 33 HA 0.02 0.10 0.45 -0.75 4.63 4.44 2bunA17 ASP 33 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 2bunA17 ASP 33 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 2bunA17 LEU 34 H 0.05 0.38 -0.13 -0.55 8.37 8.12 2bunA17 LEU 34 HA 0.13 0.06 0.59 -0.75 4.35 4.38 2bunA17 LEU 34 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 2bunA17 LEU 34 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 2bunA17 LEU 34 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 2bunA17 LEU 34 HD13 0.35 -0.00 -0.03 -0.04 0.93 1.20 2bunA17 LEU 34 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.74 2bunA17 LEU 35 H 0.05 0.53 -0.12 -0.55 8.37 8.28 2bunA17 LEU 35 HA 0.06 0.05 0.41 -0.75 4.35 4.12 2bunA17 LEU 35 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 2bunA17 LEU 35 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 2bunA17 LEU 35 HG 0.02 -0.05 -0.04 -0.04 1.64 1.52 2bunA17 LEU 35 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2bunA17 LEU 35 HD23 0.03 0.10 -0.03 -0.04 0.89 0.94 2bunA17 ASP 36 H 0.03 0.35 -0.33 -0.55 8.40 7.91 2bunA17 ASP 36 HA 0.01 0.10 0.79 -0.75 4.63 4.78 2bunA17 ASP 36 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2bunA17 ASP 36 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 2bunA17 ILE 37 H 0.04 0.57 -0.10 -0.55 8.25 8.20 2bunA17 ILE 37 HA -0.02 0.01 0.37 -0.75 4.18 3.79 2bunA17 ILE 37 HB 0.10 0.14 0.31 -0.04 1.89 2.40 2bunA17 ILE 37 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.40 2bunA17 ILE 37 HG13 -0.00 0.02 0.10 -0.04 1.21 1.28 2bunA17 ILE 37 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 2bunA17 ILE 37 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.90 2bunA17 VAL 38 H 0.10 0.71 -0.10 -0.55 8.24 8.39 2bunA17 VAL 38 HA 0.10 -0.02 0.30 -0.75 4.13 3.75 2bunA17 VAL 38 HB 0.29 -0.03 0.01 -0.04 2.12 2.35 2bunA17 VAL 38 HG13 0.10 0.05 0.07 -0.04 0.97 1.15 2bunA17 VAL 38 HG23 0.37 -0.01 -0.11 -0.04 0.95 1.16 2bunA17 GLU 39 H 0.02 0.27 -0.51 -0.55 8.60 7.83 2bunA17 GLU 39 HA -0.00 0.01 0.32 -0.75 4.29 3.87 2bunA17 GLU 39 HB2 -0.01 0.18 0.23 -0.04 2.09 2.46 2bunA17 GLU 39 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2bunA17 GLU 39 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 2bunA17 GLU 39 HG3 0.03 0.33 0.20 -0.04 2.34 2.85 2bunA17 THR 40 H -0.05 0.66 0.01 -0.55 8.28 8.36 2bunA17 THR 40 HA -0.05 0.02 0.34 -0.75 4.39 3.94 2bunA17 THR 40 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 2bunA17 THR 40 HG23 -0.03 0.05 -0.00 -0.04 1.22 1.19 2bunA17 SER 41 H -0.22 0.64 -0.30 -0.55 8.46 8.03 2bunA17 SER 41 HA -0.35 0.01 0.31 -0.75 4.49 3.69 2bunA17 SER 41 HB2 -0.48 0.12 -0.01 -0.04 3.95 3.54 2bunA17 SER 41 HB3 -1.21 0.06 0.09 -0.04 3.93 2.83 2bunA17 GLN 42 H -0.46 0.62 -0.05 -0.55 8.47 8.04 2bunA17 GLN 42 HA -0.20 -0.03 0.31 -0.75 4.36 3.69 2bunA17 GLN 42 HB2 -0.05 0.16 0.17 -0.04 2.15 2.38 2bunA17 GLN 42 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2bunA17 GLN 42 HG2 0.37 -0.00 0.02 -0.04 2.40 2.74 2bunA17 GLN 42 HG3 -0.07 0.02 0.08 -0.04 2.39 2.38 2bunA17 GLN 42 HE21 0.17 -0.03 -0.03 -0.04 6.97 7.03 2bunA17 GLN 42 HE22 0.34 0.01 -0.03 -0.04 7.69 7.97 2bunA17 ALA 43 H -0.12 0.47 -0.28 -0.55 8.40 7.93 2bunA17 ALA 43 HA -0.03 0.02 0.29 -0.75 4.34 3.86 2bunA17 ALA 43 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2bunA17 HIS 44 H -0.03 0.57 -0.10 -0.55 8.41 8.31 2bunA17 HIS 44 HA -0.08 0.08 0.65 -0.75 4.63 4.52 2bunA17 HIS 44 HB2 -0.11 0.03 0.10 -0.04 3.26 3.24 2bunA17 HIS 44 HB3 -0.13 0.07 0.10 -0.04 3.20 3.19 2bunA17 HIS 44 HD2 -0.07 -0.05 0.11 -0.04 6.97 6.92 2bunA17 HIS 44 HE1 -0.09 0.03 -0.20 -0.04 7.75 7.44 2bunA17 ASN 45 H -0.14 0.62 -0.05 -0.55 8.53 8.42 2bunA17 ASN 45 HA -0.19 -0.03 0.40 -0.75 4.76 4.19 2bunA17 ASN 45 HB2 -0.27 0.12 0.06 -0.04 2.88 2.74 2bunA17 ASN 45 HB3 -0.11 0.16 -0.03 -0.04 2.79 2.77 2bunA17 ASN 45 HD21 -0.18 -0.00 -0.23 -0.04 7.03 6.58 2bunA17 ASN 45 HD22 -0.22 -0.05 -0.14 -0.04 7.74 7.29 2bunA17 ALA 46 H -0.06 0.81 0.01 -0.55 8.40 8.61 2bunA17 ALA 46 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2bunA17 ALA 46 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2bunA17 ARG 47 H -0.00 0.27 -0.39 -0.55 8.46 7.79 2bunA17 ARG 47 HA 0.00 0.03 0.41 -0.75 4.34 4.03 2bunA17 ARG 47 HB2 0.02 0.12 0.21 -0.04 1.90 2.21 2bunA17 ARG 47 HB3 0.08 0.15 0.24 -0.04 1.80 2.23 2bunA17 ARG 47 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.49 2bunA17 ARG 47 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2bunA17 ARG 47 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.20 2bunA17 ARG 47 HD3 0.05 0.00 0.04 -0.04 3.22 3.27 2bunA17 ALA 48 H -0.02 0.68 -0.01 -0.55 8.40 8.50 2bunA17 ALA 48 HA -0.00 0.11 0.41 -0.75 4.34 4.10 2bunA17 ALA 48 HB3 -0.09 -0.04 0.12 -0.04 1.41 1.35 2bunA17 GLN 49 H -0.02 0.31 -0.76 -0.55 8.47 7.45 2bunA17 GLN 49 HA -0.00 0.11 0.26 -0.75 4.36 3.98 2bunA17 GLN 49 HB2 0.01 0.14 0.22 -0.04 2.15 2.47 2bunA17 GLN 49 HB3 0.01 -0.09 0.20 -0.04 2.02 2.10 2bunA17 GLN 49 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 2bunA17 GLN 49 HG3 -0.00 0.17 -0.32 -0.04 2.39 2.20 2bunA17 GLN 49 HE21 -0.01 0.02 -0.22 -0.04 6.97 6.72 2bunA17 GLN 49 HE22 -0.02 -0.12 0.00 -0.04 7.69 7.51 2bunA17 LEU 50 H -0.04 0.49 -0.11 -0.55 8.37 8.17 2bunA17 LEU 50 HA -0.01 0.26 0.77 -0.75 4.35 4.62 2bunA17 LEU 50 HB2 -0.10 0.00 0.11 -0.04 1.64 1.61 2bunA17 LEU 50 HB3 -0.06 -0.05 -0.15 -0.04 1.64 1.34 2bunA17 LEU 50 HG -0.04 -0.03 -0.30 -0.04 1.64 1.23 2bunA17 LEU 50 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.62 2bunA17 LEU 50 HD23 -0.14 -0.02 -0.26 -0.04 0.89 0.42 2bunA17 THR 51 H -0.00 0.58 0.38 -0.55 8.28 8.69 2bunA17 THR 51 HA 0.05 0.15 0.50 -0.75 4.39 4.33 2bunA17 THR 51 HB 0.08 -0.06 -0.16 -0.04 4.32 4.14 2bunA17 THR 51 HG23 0.04 0.09 -0.43 -0.04 1.22 0.88 2bunA17 GLY 52 H -0.03 0.77 -0.06 -0.55 8.43 8.55 2bunA17 GLY 52 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 2bunA17 GLY 52 HA3 -0.74 0.14 0.85 -0.51 4.01 3.74 2bunA17 ALA 53 H -0.94 0.60 0.45 -0.55 8.40 7.97 2bunA17 ALA 53 HA -0.94 0.24 0.52 -0.75 4.34 3.40 2bunA17 ALA 53 HB3 -0.80 0.05 0.11 -0.04 1.41 0.72 2bunA17 LEU 54 H -0.53 0.22 0.23 -0.55 8.37 7.74 2bunA17 LEU 54 HA 0.23 0.20 0.74 -0.75 4.35 4.77 2bunA17 LEU 54 HB2 0.14 0.13 0.16 -0.04 1.64 2.02 2bunA17 LEU 54 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 2bunA17 LEU 54 HG -0.15 -0.06 0.15 -0.04 1.64 1.53 2bunA17 LEU 54 HD13 0.25 -0.03 -0.27 -0.04 0.93 0.84 2bunA17 LEU 54 HD23 0.42 0.02 -0.09 -0.04 0.89 1.19 2bunA17 PHE 55 H 0.42 0.91 0.36 -0.55 8.34 9.47 2bunA17 PHE 55 HA 0.14 0.06 1.01 -0.75 4.62 5.08 2bunA17 PHE 55 HB2 0.15 0.03 0.16 -0.04 3.15 3.44 2bunA17 PHE 55 HB3 0.08 0.03 0.00 -0.04 3.06 3.13 2bunA17 PHE 55 HD2 0.15 0.01 -0.07 -0.04 7.28 7.32 2bunA17 PHE 55 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 2bunA17 PHE 55 HZ 0.13 0.03 -0.06 -0.04 7.32 7.38 2bunA17 TYR 56 H 0.27 0.16 0.09 -0.55 8.29 8.26 2bunA17 TYR 56 HA 0.13 0.33 1.09 -0.75 4.56 5.35 2bunA17 TYR 56 HB2 0.09 -0.04 -0.02 -0.04 3.06 3.06 2bunA17 TYR 56 HB3 0.02 -0.05 0.14 -0.04 2.98 3.05 2bunA17 TYR 56 HD2 -0.24 -0.05 -0.44 -0.04 7.15 6.38 2bunA17 TYR 56 HE2 -0.30 0.20 -0.28 -0.04 6.85 6.42 2bunA17 SER 57 H 0.15 0.72 0.12 -0.55 8.46 8.91 2bunA17 SER 57 HA 0.16 0.16 1.02 -0.75 4.49 5.08 2bunA17 SER 57 HB2 0.08 0.02 0.17 -0.04 3.95 4.17 2bunA17 SER 57 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 2bunA17 GLN 58 H 0.15 0.21 -0.00 -0.55 8.47 8.28 2bunA17 GLN 58 HA 0.09 0.04 0.37 -0.75 4.36 4.10 2bunA17 GLN 58 HB2 0.05 -0.01 -0.05 -0.04 2.15 2.10 2bunA17 GLN 58 HB3 0.05 0.05 0.03 -0.04 2.02 2.12 2bunA17 GLN 58 HG2 0.04 0.05 -0.10 -0.04 2.40 2.35 2bunA17 GLN 58 HG3 0.04 0.01 0.00 -0.04 2.39 2.39 2bunA17 GLN 58 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2bunA17 GLN 58 HE22 0.01 0.01 -0.01 -0.04 7.69 7.67 2bunA17 GLY 59 H 0.05 0.26 0.45 -0.55 8.43 8.65 2bunA17 GLY 59 HA2 0.02 0.03 0.27 -0.51 4.01 3.83 2bunA17 GLY 59 HA3 0.05 0.25 0.84 -0.51 4.01 4.63 2bunA17 VAL 60 H -0.01 0.45 0.18 -0.55 8.24 8.31 2bunA17 VAL 60 HA -0.04 0.23 1.14 -0.75 4.13 4.70 2bunA17 VAL 60 HB 0.06 0.05 0.08 -0.04 2.12 2.27 2bunA17 VAL 60 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2bunA17 VAL 60 HG23 0.05 0.04 0.09 -0.04 0.95 1.09 2bunA17 PHE 61 H 0.06 0.72 0.47 -0.55 8.34 9.04 2bunA17 PHE 61 HA -0.15 0.09 0.80 -0.75 4.62 4.60 2bunA17 PHE 61 HB2 -0.05 -0.10 0.26 -0.04 3.15 3.22 2bunA17 PHE 61 HB3 0.05 -0.03 -0.00 -0.04 3.06 3.04 2bunA17 PHE 61 HD2 0.06 -0.12 -0.01 -0.04 7.28 7.17 2bunA17 PHE 61 HE2 0.22 0.06 0.03 -0.04 7.38 7.65 2bunA17 PHE 61 HZ 0.21 0.05 -0.02 -0.04 7.32 7.52 2bunA17 PHE 62 H 0.36 0.66 0.27 -0.55 8.34 9.07 2bunA17 PHE 62 HA -0.01 0.34 0.93 -0.75 4.62 5.13 2bunA17 PHE 62 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 2bunA17 PHE 62 HB3 0.14 -0.07 0.25 -0.04 3.06 3.34 2bunA17 PHE 62 HD2 0.05 -0.08 -0.10 -0.04 7.28 7.11 2bunA17 PHE 62 HE2 -0.53 -0.00 -0.15 -0.04 7.38 6.66 2bunA17 PHE 62 HZ -0.37 -0.02 -0.11 -0.04 7.32 6.78 2bunA17 GLN 63 H -0.84 0.77 0.21 -0.55 8.47 8.07 2bunA17 GLN 63 HA -0.02 0.15 1.10 -0.75 4.36 4.83 2bunA17 GLN 63 HB2 -0.47 -0.10 -0.25 -0.04 2.15 1.29 2bunA17 GLN 63 HB3 -1.58 -0.00 -0.01 -0.04 2.02 0.39 2bunA17 GLN 63 HG2 0.12 -0.03 -0.03 -0.04 2.40 2.42 2bunA17 GLN 63 HG3 -0.02 -0.02 -0.11 -0.04 2.39 2.19 2bunA17 GLN 63 HE21 0.27 -0.03 -0.18 -0.04 6.97 6.98 2bunA17 GLN 63 HE22 0.14 0.00 -0.26 -0.04 7.69 7.53 2bunA17 TRP 64 H 0.18 0.55 0.42 -0.55 7.97 8.57 2bunA17 TRP 64 HA -0.19 0.32 1.07 -0.75 4.62 5.07 2bunA17 TRP 64 HB2 -0.09 0.09 0.04 -0.04 3.23 3.22 2bunA17 TRP 64 HB3 -0.42 -0.04 -0.10 -0.04 3.23 2.62 2bunA17 TRP 64 HD1 0.05 -0.00 -0.26 -0.04 7.22 6.97 2bunA17 TRP 64 HE1 0.11 -0.04 -0.16 -0.04 10.20 10.07 2bunA17 TRP 64 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.51 2bunA17 TRP 64 HZ2 -0.02 -0.00 -0.13 -0.04 7.44 7.24 2bunA17 TRP 64 HZ3 0.03 -0.08 -0.31 -0.04 7.13 6.72 2bunA17 TRP 64 HH2 -0.58 0.03 -0.12 -0.04 7.19 6.47 2bunA17 LEU 65 H 0.10 0.53 0.31 -0.55 8.37 8.77 2bunA17 LEU 65 HA -0.24 0.28 1.15 -0.75 4.35 4.79 2bunA17 LEU 65 HB2 -0.03 0.06 -0.08 -0.04 1.64 1.54 2bunA17 LEU 65 HB3 0.02 0.01 -0.19 -0.04 1.64 1.44 2bunA17 LEU 65 HG 0.03 -0.11 0.06 -0.04 1.64 1.58 2bunA17 LEU 65 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 2bunA17 LEU 65 HD23 0.12 0.03 0.01 -0.04 0.89 1.01 2bunA17 GLU 66 H -0.12 1.03 0.41 -0.55 8.60 9.36 2bunA17 GLU 66 HA 0.05 0.28 1.03 -0.75 4.29 4.89 2bunA17 GLU 66 HB2 0.01 -0.09 0.23 -0.04 2.09 2.20 2bunA17 GLU 66 HB3 0.06 -0.07 0.04 -0.04 1.99 1.99 2bunA17 GLU 66 HG2 0.13 0.05 -0.13 -0.04 2.34 2.35 2bunA17 GLU 66 HG3 -0.18 0.14 -0.13 -0.04 2.34 2.13 2bunA17 GLY 67 H 0.03 0.77 0.43 -0.55 8.43 9.11 2bunA17 GLY 67 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2bunA17 GLY 67 HA3 0.03 0.21 0.47 -0.51 4.01 4.21 2bunA17 HIS 68 H 0.11 0.27 0.16 -0.55 8.41 8.40 2bunA17 HIS 68 HA 0.01 0.53 0.96 -0.75 4.63 5.38 2bunA17 HIS 68 HB2 0.00 0.08 0.20 -0.04 3.26 3.51 2bunA17 HIS 68 HB3 -0.00 -0.03 0.24 -0.04 3.20 3.36 2bunA17 HIS 68 HD2 -0.00 -0.19 -0.05 -0.04 6.97 6.68 2bunA17 HIS 68 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 2bunA17 PRO 69 HA -0.09 0.04 0.22 -0.51 4.44 4.10 2bunA17 PRO 69 HB2 -0.18 0.03 0.01 -0.04 2.28 2.10 2bunA17 PRO 69 HB3 -0.11 0.05 0.03 -0.04 2.02 1.95 2bunA17 PRO 69 HG2 -0.58 0.02 0.05 -0.04 2.03 1.48 2bunA17 PRO 69 HG3 -0.18 0.10 -0.02 -0.04 2.03 1.88 2bunA17 PRO 69 HD2 -0.46 0.50 0.25 -0.04 3.68 3.92 2bunA17 PRO 69 HD3 -0.15 0.08 -0.08 -0.04 3.65 3.46 2bunA17 ALA 70 H -0.23 0.20 -0.17 -0.55 8.40 7.66 2bunA17 ALA 70 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2bunA17 ALA 70 HB3 0.10 0.04 0.07 -0.04 1.41 1.57 2bunA17 ALA 71 H 0.11 0.55 0.01 -0.55 8.40 8.53 2bunA17 ALA 71 HA 0.02 0.12 0.57 -0.75 4.34 4.30 2bunA17 ALA 71 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2bunA17 VAL 72 H -0.01 0.36 -0.31 -0.55 8.24 7.73 2bunA17 VAL 72 HA -0.04 0.06 0.26 -0.75 4.13 3.66 2bunA17 VAL 72 HB -0.01 0.13 -0.08 -0.04 2.12 2.12 2bunA17 VAL 72 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2bunA17 VAL 72 HG23 -0.02 -0.01 -0.44 -0.04 0.95 0.45 2bunA17 ALA 73 H -0.01 0.52 -0.23 -0.55 8.40 8.13 2bunA17 ALA 73 HA -0.00 0.00 0.44 -0.75 4.34 4.03 2bunA17 ALA 73 HB3 -0.00 0.02 0.05 -0.04 1.41 1.45 2bunA17 GLU 74 H 0.01 0.57 -0.22 -0.55 8.60 8.41 2bunA17 GLU 74 HA 0.04 0.01 0.52 -0.75 4.29 4.11 2bunA17 GLU 74 HB2 0.04 0.09 0.20 -0.04 2.09 2.39 2bunA17 GLU 74 HB3 0.03 0.12 0.18 -0.04 1.99 2.29 2bunA17 GLU 74 HG2 0.17 -0.01 -0.11 -0.04 2.34 2.35 2bunA17 GLU 74 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2bunA17 VAL 75 H -0.02 0.52 -0.37 -0.55 8.24 7.82 2bunA17 VAL 75 HA 0.08 0.06 0.51 -0.75 4.13 4.03 2bunA17 VAL 75 HB -0.07 0.15 0.16 -0.04 2.12 2.32 2bunA17 VAL 75 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 2bunA17 VAL 75 HG23 -0.35 0.02 -0.07 -0.04 0.95 0.51 2bunA17 MET 76 H -0.00 0.77 0.15 -0.55 8.47 8.84 2bunA17 MET 76 HA -0.03 -0.04 0.35 -0.75 4.52 4.05 2bunA17 MET 76 HB2 -0.01 0.06 0.22 -0.04 2.15 2.38 2bunA17 MET 76 HB3 -0.03 -0.04 -0.00 -0.04 2.03 1.92 2bunA17 MET 76 HG2 -0.00 0.34 0.02 -0.04 2.63 2.95 2bunA17 MET 76 HG3 -0.00 -0.06 -0.11 -0.04 2.56 2.35 2bunA17 MET 76 HE3 -0.02 0.00 -0.07 -0.04 2.10 1.97 2bunA17 SER 77 H 0.02 0.90 -0.11 -0.55 8.46 8.72 2bunA17 SER 77 HA 0.00 -0.01 0.31 -0.75 4.49 4.04 2bunA17 SER 77 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 2bunA17 SER 77 HB3 0.04 0.10 0.12 -0.04 3.93 4.15 2bunA17 HIS 78 H 0.12 0.40 -0.34 -0.55 8.41 8.05 2bunA17 HIS 78 HA -0.01 0.01 0.29 -0.75 4.63 4.17 2bunA17 HIS 78 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 2bunA17 HIS 78 HB3 0.02 0.13 0.14 -0.04 3.20 3.45 2bunA17 HIS 78 HD2 -0.02 -0.00 0.04 -0.04 6.97 6.94 2bunA17 HIS 78 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.56 2bunA17 ILE 79 H 0.01 0.46 -0.39 -0.55 8.25 7.78 2bunA17 ILE 79 HA -0.14 0.04 0.57 -0.75 4.18 3.89 2bunA17 ILE 79 HB -0.09 0.05 -0.00 -0.04 1.89 1.80 2bunA17 ILE 79 HG12 -0.05 -0.05 -0.14 -0.04 1.49 1.21 2bunA17 ILE 79 HG13 0.01 0.52 -0.15 -0.04 1.21 1.54 2bunA17 ILE 79 HG23 -0.02 -0.05 -0.09 -0.04 0.93 0.74 2bunA17 ILE 79 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.66 2bunA17 GLN 80 H -0.04 0.81 0.08 -0.55 8.47 8.77 2bunA17 GLN 80 HA -0.09 0.04 0.52 -0.75 4.36 4.08 2bunA17 GLN 80 HB2 -0.04 0.05 0.05 -0.04 2.15 2.17 2bunA17 GLN 80 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.06 2bunA17 GLN 80 HG2 -0.08 0.17 0.01 -0.04 2.40 2.47 2bunA17 GLN 80 HG3 -0.07 -0.08 -0.02 -0.04 2.39 2.18 2bunA17 GLN 80 HE21 -0.24 0.13 0.08 -0.04 6.97 6.89 2bunA17 GLN 80 HE22 -0.12 -0.02 0.10 -0.04 7.69 7.61 2bunA17 ARG 81 H -0.04 0.24 -0.70 -0.55 8.46 7.41 2bunA17 ARG 81 HA -0.02 0.12 0.69 -0.75 4.34 4.38 2bunA17 ARG 81 HB2 -0.05 0.16 -0.02 -0.04 1.90 1.95 2bunA17 ARG 81 HB3 -0.03 -0.04 0.15 -0.04 1.80 1.83 2bunA17 ARG 81 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 2bunA17 ARG 81 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.62 2bunA17 ARG 81 HD2 -0.01 -0.03 -0.23 -0.04 3.22 2.91 2bunA17 ARG 81 HD3 -0.00 0.49 0.01 -0.04 3.22 3.68 2bunA17 ASP 82 H -0.00 0.10 -0.78 -0.55 8.40 7.16 2bunA17 ASP 82 HA 0.10 -0.11 0.37 -0.75 4.63 4.23 2bunA17 ASP 82 HB2 0.15 -0.01 -0.03 -0.04 2.71 2.79 2bunA17 ASP 82 HB3 -0.01 0.17 -0.09 -0.04 2.70 2.72 2bunA17 ARG 83 H 0.13 -0.13 0.08 -0.55 8.46 8.00 2bunA17 ARG 83 HA 0.04 0.12 0.57 -0.75 4.34 4.31 2bunA17 ARG 83 HB2 -0.01 -0.04 -0.02 -0.04 1.90 1.79 2bunA17 ARG 83 HB3 -0.00 0.24 -0.09 -0.04 1.80 1.91 2bunA17 ARG 83 HG2 -0.04 0.01 -0.29 -0.04 1.67 1.31 2bunA17 ARG 83 HG3 -0.07 -0.10 -0.08 -0.04 1.67 1.37 2bunA17 ARG 83 HD2 -0.03 0.08 -0.06 -0.04 3.22 3.18 2bunA17 ARG 83 HD3 -0.08 0.04 -0.08 -0.04 3.22 3.06 2bunA17 ARG 84 H -0.08 0.15 0.15 -0.55 8.46 8.13 2bunA17 ARG 84 HA 0.00 0.15 0.52 -0.75 4.34 4.26 2bunA17 ARG 84 HB2 -0.45 0.01 0.06 -0.04 1.90 1.47 2bunA17 ARG 84 HB3 -0.12 -0.02 0.19 -0.04 1.80 1.81 2bunA17 ARG 84 HG2 -0.13 0.04 -0.02 -0.04 1.67 1.52 2bunA17 ARG 84 HG3 -0.13 0.03 0.00 -0.04 1.67 1.52 2bunA17 ARG 84 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 2bunA17 ARG 84 HD3 -0.03 0.03 -0.15 -0.04 3.22 3.04 2bunA17 HIS 85 H 0.18 0.28 -0.37 -0.55 8.41 7.96 2bunA17 HIS 85 HA 0.29 0.10 0.44 -0.75 4.63 4.71 2bunA17 HIS 85 HB2 0.19 -0.36 0.20 -0.04 3.26 3.25 2bunA17 HIS 85 HB3 0.28 0.18 0.12 -0.04 3.20 3.73 2bunA17 HIS 85 HD2 -0.20 0.02 -0.11 -0.04 6.97 6.63 2bunA17 HIS 85 HE1 -0.17 0.44 0.02 -0.04 7.75 8.00 2bunA17 SER 86 H 0.25 0.05 0.08 -0.55 8.46 8.29 2bunA17 SER 86 HA 0.10 0.40 0.98 -0.75 4.49 5.21 2bunA17 SER 86 HB2 0.10 -0.14 -0.67 -0.04 3.95 3.20 2bunA17 SER 86 HB3 0.07 -0.17 -0.27 -0.04 3.93 3.51 2bunA17 ASN 87 H -0.05 -0.03 -0.15 -0.55 8.53 7.76 2bunA17 ASN 87 HA -0.04 0.26 0.66 -0.75 4.76 4.89 2bunA17 ASN 87 HB2 0.00 -0.13 -0.53 -0.04 2.88 2.17 2bunA17 ASN 87 HB3 -0.03 -0.04 -0.12 -0.04 2.79 2.56 2bunA17 ASN 87 HD21 0.01 0.10 -0.01 -0.04 7.03 7.09 2bunA17 ASN 87 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2bunA17 VAL 88 H -0.21 -0.20 0.21 -0.55 8.24 7.49 2bunA17 VAL 88 HA -0.27 0.26 0.58 -0.75 4.13 3.95 2bunA17 VAL 88 HB -1.44 -0.16 0.05 -0.04 2.12 0.53 2bunA17 VAL 88 HG13 -0.44 0.01 -0.13 -0.04 0.97 0.37 2bunA17 VAL 88 HG23 -1.16 0.00 -0.16 -0.04 0.95 -0.41 2bunA17 GLU 89 H -0.04 0.58 0.11 -0.55 8.60 8.70 2bunA17 GLU 89 HA -0.06 0.22 0.94 -0.75 4.29 4.63 2bunA17 GLU 89 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 2bunA17 GLU 89 HB3 0.00 0.04 0.04 -0.04 1.99 2.02 2bunA17 GLU 89 HG2 -0.03 0.13 -0.19 -0.04 2.34 2.21 2bunA17 GLU 89 HG3 -0.03 -0.20 -0.34 -0.04 2.34 1.72 2bunA17 ILE 90 H -0.09 0.33 -0.13 -0.55 8.25 7.81 2bunA17 ILE 90 HA 0.12 0.04 0.45 -0.75 4.18 4.04 2bunA17 ILE 90 HB 0.00 -0.16 0.06 -0.04 1.89 1.75 2bunA17 ILE 90 HG12 -0.09 0.08 0.08 -0.04 1.49 1.52 2bunA17 ILE 90 HG13 -0.05 0.03 -0.01 -0.04 1.21 1.14 2bunA17 ILE 90 HG23 0.05 0.04 -0.15 -0.04 0.93 0.83 2bunA17 ILE 90 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 2bunA17 LEU 91 H 0.01 0.11 -0.09 -0.55 8.37 7.85 2bunA17 LEU 91 HA 0.02 0.00 0.30 -0.75 4.35 3.92 2bunA17 LEU 91 HB2 0.05 0.32 0.04 -0.04 1.64 2.01 2bunA17 LEU 91 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2bunA17 LEU 91 HG 0.02 -0.17 -0.42 -0.04 1.64 1.03 2bunA17 LEU 91 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2bunA17 LEU 91 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2bunA17 ALA 92 H 0.05 0.53 -0.98 -0.55 8.40 7.46 2bunA17 ALA 92 HA 0.04 0.14 0.94 -0.75 4.34 4.70 2bunA17 ALA 92 HB3 0.06 0.06 0.08 -0.04 1.41 1.57 2bunA17 GLU 93 H 0.04 0.29 0.05 -0.55 8.60 8.42 2bunA17 GLU 93 HA 0.06 0.34 0.94 -0.75 4.29 4.88 2bunA17 GLU 93 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 2bunA17 GLU 93 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.94 2bunA17 GLU 93 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 2bunA17 GLU 93 HG3 0.03 -0.11 -0.58 -0.04 2.34 1.64 2bunA17 GLU 94 H 0.07 0.66 0.26 -0.55 8.60 9.04 2bunA17 GLU 94 HA 0.03 0.21 1.02 -0.75 4.29 4.80 2bunA17 GLU 94 HB2 0.05 0.08 -0.01 -0.04 2.09 2.17 2bunA17 GLU 94 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 2bunA17 GLU 94 HG2 0.09 0.08 0.04 -0.04 2.34 2.51 2bunA17 GLU 94 HG3 0.10 -0.14 -0.00 -0.04 2.34 2.26 2bunA17 SER 95 H 0.03 0.18 0.18 -0.55 8.46 8.30 2bunA17 SER 95 HA 0.02 0.11 0.93 -0.75 4.49 4.79 2bunA17 SER 95 HB2 0.02 0.15 0.13 -0.04 3.95 4.21 2bunA17 SER 95 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 2bunA17 ILE 96 H 0.04 0.43 0.08 -0.55 8.25 8.24 2bunA17 ILE 96 HA 0.06 0.23 0.79 -0.75 4.18 4.51 2bunA17 ILE 96 HB 0.09 -0.23 0.08 -0.04 1.89 1.79 2bunA17 ILE 96 HG12 0.08 -0.08 -0.40 -0.04 1.49 1.05 2bunA17 ILE 96 HG13 0.06 -0.02 -0.60 -0.04 1.21 0.61 2bunA17 ILE 96 HG23 0.11 0.05 -0.25 -0.04 0.93 0.80 2bunA17 ILE 96 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.79 2bunA17 ALA 97 H 0.06 0.19 0.11 -0.55 8.40 8.22 2bunA17 ALA 97 HA 0.05 0.18 0.64 -0.75 4.34 4.46 2bunA17 ALA 97 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 2bunA17 LYS 98 H 0.08 -0.10 -0.15 -0.55 8.42 7.69 2bunA17 LYS 98 HA 0.10 -0.04 0.18 -0.75 4.32 3.80 2bunA17 LYS 98 HB2 0.06 -0.05 -0.37 -0.04 1.87 1.47 2bunA17 LYS 98 HB3 0.06 0.32 -0.07 -0.04 1.79 2.05 2bunA17 LYS 98 HG2 0.08 -0.15 0.07 -0.04 1.46 1.42 2bunA17 LYS 98 HG3 0.05 0.03 -0.17 -0.04 1.46 1.33 2bunA17 LYS 98 HD2 0.05 0.13 0.05 -0.04 1.69 1.88 2bunA17 LYS 98 HD3 0.05 -0.04 0.05 -0.04 1.68 1.71 2bunA17 LYS 98 HE2 0.04 0.01 -0.08 -0.04 2.99 2.91 2bunA17 LYS 98 HE3 0.05 -0.05 -0.10 -0.04 2.99 2.85 2bunA17 ARG 99 H 0.08 0.05 0.13 -0.55 8.46 8.17 2bunA17 ARG 99 HA 0.06 0.01 0.26 -0.75 4.34 3.91 2bunA17 ARG 99 HB2 0.04 0.04 -0.27 -0.04 1.90 1.67 2bunA17 ARG 99 HB3 0.04 0.23 0.01 -0.04 1.80 2.04 2bunA17 ARG 99 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 2bunA17 ARG 99 HG3 0.02 0.00 0.14 -0.04 1.67 1.80 2bunA17 ARG 99 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 2bunA17 ARG 99 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 2bunA17 ARG 100 H 0.13 -0.12 -0.09 -0.55 8.46 7.83 2bunA17 ARG 100 HA 0.02 0.28 0.66 -0.75 4.34 4.54 2bunA17 ARG 100 HB2 0.40 -0.14 0.05 -0.04 1.90 2.17 2bunA17 ARG 100 HB3 0.19 0.08 -0.05 -0.04 1.80 1.97 2bunA17 ARG 100 HG2 0.13 0.11 -0.15 -0.04 1.67 1.72 2bunA17 ARG 100 HG3 0.16 -0.11 -0.30 -0.04 1.67 1.37 2bunA17 ARG 100 HD2 0.41 -0.06 -0.10 -0.04 3.22 3.43 2bunA17 ARG 100 HD3 0.36 0.05 -0.09 -0.04 3.22 3.49 2bunA17 PHE 101 H 0.29 -0.04 0.07 -0.55 8.34 8.10 2bunA17 PHE 101 HA 0.05 0.34 0.94 -0.75 4.62 5.19 2bunA17 PHE 101 HB2 -0.06 -0.12 0.04 -0.04 3.15 2.98 2bunA17 PHE 101 HB3 0.14 0.21 0.19 -0.04 3.06 3.57 2bunA17 PHE 101 HD2 -0.15 -0.06 -0.07 -0.04 7.28 6.97 2bunA17 PHE 101 HE2 0.26 -0.01 -0.08 -0.04 7.38 7.51 2bunA17 PHE 101 HZ 0.33 -0.00 -0.08 -0.04 7.32 7.53 2bunA17 ALA 102 H 0.14 -0.15 -0.15 -0.55 8.40 7.70 2bunA17 ALA 102 HA 0.07 -0.03 0.28 -0.75 4.34 3.90 2bunA17 ALA 102 HB3 0.06 0.06 -0.09 -0.04 1.41 1.39 2bunA17 GLY 103 H 0.18 0.54 -0.75 -0.55 8.43 7.86 2bunA17 GLY 103 HA2 -0.07 0.09 0.34 -0.51 4.01 3.86 2bunA17 GLY 103 HA3 0.02 0.17 0.42 -0.51 4.01 4.10 2bunA17 TRP 104 H 0.10 0.21 0.15 -0.55 7.97 7.88 2bunA17 TRP 104 HA -0.18 0.12 0.98 -0.75 4.62 4.79 2bunA17 TRP 104 HB2 -0.16 0.07 -0.17 -0.04 3.23 2.93 2bunA17 TRP 104 HB3 -0.13 0.02 0.00 -0.04 3.23 3.08 2bunA17 TRP 104 HD1 -0.23 0.04 -0.09 -0.04 7.22 6.90 2bunA17 TRP 104 HE1 -0.13 -0.02 -0.14 -0.04 10.20 9.87 2bunA17 TRP 104 HE3 -0.10 0.01 -0.32 -0.04 7.59 7.13 2bunA17 TRP 104 HZ2 -0.02 -0.05 -0.16 -0.04 7.44 7.17 2bunA17 TRP 104 HZ3 -0.04 0.02 -0.14 -0.04 7.13 6.93 2bunA17 TRP 104 HH2 -0.01 -0.07 -0.11 -0.04 7.19 6.96 2bunA17 HIS 105 H -1.04 0.12 -0.41 -0.55 8.41 6.53 2bunA17 HIS 105 HA -0.44 0.20 0.84 -0.75 4.63 4.49 2bunA17 HIS 105 HB2 -0.50 -0.06 0.20 -0.04 3.26 2.86 2bunA17 HIS 105 HB3 -0.31 -0.02 0.02 -0.04 3.20 2.85 2bunA17 HIS 105 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.84 2bunA17 HIS 105 HE1 0.15 0.38 0.16 -0.04 7.75 8.39 2bunA17 MET 106 H -0.34 0.29 0.12 -0.55 8.47 8.00 2bunA17 MET 106 HA -0.51 0.11 0.94 -0.75 4.52 4.32 2bunA17 MET 106 HB2 -0.33 0.07 -0.15 -0.04 2.15 1.70 2bunA17 MET 106 HB3 -0.06 0.03 0.01 -0.04 2.03 1.96 2bunA17 MET 106 HG2 0.01 -0.20 -0.34 -0.04 2.63 2.05 2bunA17 MET 106 HG3 0.06 0.01 -0.01 -0.04 2.56 2.57 2bunA17 MET 106 HE3 0.23 -0.01 -0.12 -0.04 2.10 2.16 2bunA17 GLN 107 H -0.27 0.41 0.22 -0.55 8.47 8.29 2bunA17 GLN 107 HA -0.14 0.11 0.53 -0.75 4.36 4.11 2bunA17 GLN 107 HB2 -0.38 0.18 0.34 -0.04 2.15 2.26 2bunA17 GLN 107 HB3 -0.04 -0.18 0.29 -0.04 2.02 2.04 2bunA17 GLN 107 HG2 0.02 0.04 -0.12 -0.04 2.40 2.30 2bunA17 GLN 107 HG3 0.04 0.03 0.10 -0.04 2.39 2.51 2bunA17 GLN 107 HE21 0.20 0.03 0.02 -0.04 6.97 7.17 2bunA17 GLN 107 HE22 0.25 -0.00 -0.02 -0.04 7.69 7.87 2bunA17 LEU 108 H -0.01 0.06 -0.08 -0.55 8.37 7.80 2bunA17 LEU 108 HA -0.02 0.30 0.35 -0.75 4.35 4.22 2bunA17 LEU 108 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.60 2bunA17 LEU 108 HB3 -0.09 -0.00 0.09 -0.04 1.64 1.59 2bunA17 LEU 108 HG 0.01 -0.09 0.07 -0.04 1.64 1.59 2bunA17 LEU 108 HD13 -0.41 0.01 -0.00 -0.04 0.93 0.49 2bunA17 LEU 108 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 2bunA17 SER 109 H -0.02 0.38 -0.84 -0.55 8.46 7.44 2bunA17 SER 109 HA 0.03 0.07 0.59 -0.75 4.49 4.43 2bunA17 SER 109 HB2 -0.00 0.08 0.08 -0.04 3.95 4.06 2bunA17 SER 109 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 2bunA17 CYS 110 H -0.01 0.26 -0.04 -0.55 8.50 8.17 2bunA17 CYS 110 HA 0.00 0.14 0.89 -0.75 4.58 4.85 2bunA17 CYS 110 HB2 0.00 -0.02 0.04 -0.04 2.97 2.95 2bunA17 CYS 110 HB3 -0.00 0.02 0.20 -0.04 2.97 3.15 2bunA17 SER 111 H -0.01 0.17 0.02 -0.55 8.46 8.10 2bunA17 SER 111 HA -0.03 0.13 0.63 -0.75 4.49 4.47 2bunA17 SER 111 HB2 -0.03 -0.18 0.10 -0.04 3.95 3.80 2bunA17 SER 111 HB3 -0.03 0.10 0.03 -0.04 3.93 3.98 2bunA17 GLU 112 H -0.02 0.05 0.16 -0.55 8.60 8.24 2bunA17 GLU 112 HA -0.01 0.32 0.68 -0.75 4.29 4.54 2bunA17 GLU 112 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.10 2bunA17 GLU 112 HB3 -0.01 0.15 0.11 -0.04 1.99 2.20 2bunA17 GLU 112 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 2bunA17 GLU 112 HG3 -0.02 0.10 0.17 -0.04 2.34 2.54 2bunA17 ALA 113 H -0.01 -0.01 0.07 -0.55 8.40 7.91 2bunA17 ALA 113 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 2bunA17 ALA 113 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.42 2bunA17 ASP 114 H -0.01 -0.30 -0.31 -0.55 8.40 7.24 2bunA17 ASP 114 HA -0.00 0.31 0.82 -0.75 4.63 5.00 2bunA17 ASP 114 HB2 -0.00 0.19 -0.12 -0.04 2.71 2.74 2bunA17 ASP 114 HB3 -0.00 -0.16 0.03 -0.04 2.70 2.52 2bunA17 MET 115 H -0.00 -0.14 0.13 -0.55 8.47 7.90 2bunA17 MET 115 HA -0.00 0.26 0.48 -0.75 4.52 4.50 2bunA17 MET 115 HB2 -0.01 -0.17 0.17 -0.04 2.15 2.10 2bunA17 MET 115 HB3 -0.00 0.09 0.07 -0.04 2.03 2.15 2bunA17 MET 115 HG2 -0.00 0.13 0.02 -0.04 2.63 2.74 2bunA17 MET 115 HG3 -0.00 -0.09 0.09 -0.04 2.56 2.52 2bunA17 MET 115 HE3 0.00 0.02 0.02 -0.04 2.10 2.11 2bunA17 ARG 116 H -0.01 -0.08 0.04 -0.55 8.46 7.86 2bunA17 ARG 116 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 2bunA17 ARG 116 HB2 -0.00 0.32 -0.31 -0.04 1.90 1.87 2bunA17 ARG 116 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 2bunA17 ARG 116 HG2 -0.01 -0.10 -0.16 -0.04 1.67 1.37 2bunA17 ARG 116 HG3 -0.00 -0.13 -0.82 -0.04 1.67 0.67 2bunA17 ARG 116 HD2 -0.00 -0.04 -0.11 -0.04 3.22 3.03 2bunA17 ARG 116 HD3 -0.00 0.18 -0.17 -0.04 3.22 3.19 2bunA17 SER 117 H -0.00 0.46 -0.78 -0.55 8.46 7.59 2bunA17 SER 117 HA -0.00 0.19 0.41 -0.75 4.49 4.34 2bunA17 SER 117 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.82 2bunA17 SER 117 HB3 0.00 0.09 0.11 -0.04 3.93 4.09 2bunA17 LEU 118 H -0.01 -0.13 -0.70 -0.55 8.37 6.99 2bunA17 LEU 118 HA -0.00 0.16 0.31 -0.75 4.35 4.07 2bunA17 LEU 118 HB2 -0.02 -0.09 -0.01 -0.04 1.64 1.48 2bunA17 LEU 118 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 2bunA17 LEU 118 HG -0.01 -0.20 -0.02 -0.04 1.64 1.37 2bunA17 LEU 118 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2bunA17 LEU 118 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.83 2bunA17 GLY 119 H -0.01 -0.05 -0.29 -0.55 8.43 7.53 2bunA17 GLY 119 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 2bunA17 GLY 119 HA3 0.00 0.20 0.33 -0.51 4.01 4.02 2bunA17 LEU 120 H -0.01 -0.06 0.14 -0.55 8.37 7.89 2bunA17 LEU 120 HA -0.00 0.09 0.44 -0.75 4.35 4.12 2bunA17 LEU 120 HB2 -0.01 -0.08 0.16 -0.04 1.64 1.67 2bunA17 LEU 120 HB3 -0.01 0.05 0.23 -0.04 1.64 1.87 2bunA17 LEU 120 HG -0.00 0.04 -0.15 -0.04 1.64 1.49 2bunA17 LEU 120 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2bunA17 LEU 120 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2bunA17 ALA 121 H -0.00 0.62 0.02 -0.55 8.40 8.48 2bunA17 ALA 121 HA -0.00 0.08 0.57 -0.75 4.34 4.23 2bunA17 ALA 121 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 2bunA17 GLU 122 H 0.00 0.61 0.19 -0.55 8.60 8.85 2bunA17 GLU 122 HA 0.00 0.18 0.69 -0.75 4.29 4.40 2bunA17 GLU 122 HB2 0.00 0.14 -0.01 -0.04 2.09 2.18 2bunA17 GLU 122 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 2bunA17 GLU 122 HG2 0.00 -0.01 0.03 -0.04 2.34 2.33 2bunA17 GLU 122 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 2bunA17 SER 123 H 0.00 0.03 0.01 -0.55 8.46 7.95 2bunA17 SER 123 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2bunA17 SER 123 HB2 0.00 0.10 0.07 -0.04 3.95 4.07 2bunA17 SER 123 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2bunA17 ARG 124 H 0.00 0.37 0.19 -0.55 8.46 8.47 2bunA17 ARG 124 HA 0.00 0.19 0.82 -0.75 4.34 4.60 2bunA17 ARG 124 HB2 0.00 -0.02 0.09 -0.04 1.90 1.94 2bunA17 ARG 124 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 2bunA17 ARG 124 HG2 0.00 -0.02 -0.11 -0.04 1.67 1.50 2bunA17 ARG 124 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 2bunA17 ARG 124 HD2 0.00 0.15 0.16 -0.04 3.22 3.48 2bunA17 ARG 124 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 2bunA17 GLN 125 H 0.00 0.13 -0.11 -0.55 8.47 7.95 2bunA17 GLN 125 HA 0.00 0.25 0.55 -0.75 4.36 4.40 2bunA17 GLN 125 HB2 0.00 0.06 -0.18 -0.04 2.15 1.99 2bunA17 GLN 125 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 2bunA17 GLN 125 HG2 0.00 0.00 0.00 -0.04 2.40 2.36 2bunA17 GLN 125 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 2bunA17 GLN 125 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2bunA17 GLN 125 HE22 0.00 0.00 0.01 -0.04 7.69 7.67