============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 7 0.900 -6.973 -10.087 14.258 -99.200 -91.000 HIS 11 0.900 -3.864 0.025 13.898 -99.200 -91.000 PHE 12 1.000 4.054 -0.658 14.378 -99.200 -91.000 PHE 33 1.000 6.108 -3.518 10.243 -99.200 -91.000 HIS 35 0.900 6.404 -9.190 2.133 -99.200 -91.000 PHE 36 1.000 9.560 -7.181 12.320 -99.200 -91.000 TRP 37 1.040 5.692 -10.433 12.203 -99.200 -91.000 TRP6 37 1.020 6.721 -10.988 14.251 -99.200 -91.000 PHE 41 1.000 12.769 -7.563 6.222 -99.200 -91.000 HIS 45 0.900 18.514 -3.022 5.412 -99.200 -91.000 PHE 59 1.000 -1.312 3.777 15.242 -99.200 -91.000 HIS 69 0.900 3.530 5.455 27.688 -99.200 -91.000 HIS 70 0.900 7.577 -0.782 29.941 -99.200 -91.000 TYR 76 0.840 -1.282 -0.563 18.514 -99.200 -91.000 PHE 80 1.000 -4.791 -4.177 17.299 -99.200 -91.000 HIS 95 0.900 11.893 -2.653 30.041 -99.200 -91.000 PHE 101 1.000 20.461 -5.464 21.014 -99.200 -91.000 PHE 118 1.000 8.271 -8.135 18.859 -99.200 -91.000 TYR 141 0.840 -9.802 -3.920 7.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc6A1 THR 1 HA -0.03 0.16 0.19 -0.75 4.39 3.96 2wc6A1 THR 1 HB -0.03 -0.06 0.12 -0.04 4.32 4.31 2wc6A1 THR 1 HG23 -0.01 0.04 0.03 -0.04 1.22 1.23 2wc6A1 ALA 2 H -0.06 0.25 0.12 -0.55 8.40 8.16 2wc6A1 ALA 2 HA -0.18 0.23 0.11 -0.75 4.34 3.74 2wc6A1 ALA 2 HB3 -0.12 0.02 -0.18 -0.04 1.41 1.09 2wc6A1 GLU 3 H -0.05 0.13 -0.13 -0.55 8.60 8.01 2wc6A1 GLU 3 HA -0.03 0.04 0.47 -0.75 4.29 4.01 2wc6A1 GLU 3 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2wc6A1 GLU 3 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2wc6A1 GLU 3 HG2 0.08 0.06 -0.23 -0.04 2.34 2.20 2wc6A1 GLU 3 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 2wc6A1 VAL 4 H -0.02 0.15 -0.29 -0.55 8.24 7.54 2wc6A1 VAL 4 HA 0.03 0.09 0.43 -0.75 4.13 3.92 2wc6A1 VAL 4 HB -0.02 0.20 0.03 -0.04 2.12 2.30 2wc6A1 VAL 4 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2wc6A1 VAL 4 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.87 2wc6A1 MET 5 H -0.07 0.52 -0.28 -0.55 8.47 8.10 2wc6A1 MET 5 HA -0.05 -0.00 0.34 -0.75 4.52 4.05 2wc6A1 MET 5 HB2 -0.09 0.17 0.14 -0.04 2.15 2.33 2wc6A1 MET 5 HB3 -0.25 0.05 0.11 -0.04 2.03 1.89 2wc6A1 MET 5 HG2 -0.41 0.15 0.10 -0.04 2.63 2.43 2wc6A1 MET 5 HG3 -0.14 -0.16 -0.02 -0.04 2.56 2.19 2wc6A1 MET 5 HE3 0.23 0.02 -0.03 -0.04 2.10 2.29 2wc6A1 SER 6 H -0.10 0.39 -0.38 -0.55 8.46 7.82 2wc6A1 SER 6 HA -0.13 0.00 0.47 -0.75 4.49 4.08 2wc6A1 SER 6 HB2 -0.09 0.00 0.11 -0.04 3.95 3.93 2wc6A1 SER 6 HB3 -0.14 0.00 -0.30 -0.04 3.93 3.45 2wc6A1 HIS 7 H 0.06 0.44 -0.23 -0.55 8.41 8.12 2wc6A1 HIS 7 HA -0.04 0.02 0.44 -0.75 4.63 4.30 2wc6A1 HIS 7 HB2 -0.13 0.22 0.21 -0.04 3.26 3.52 2wc6A1 HIS 7 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.16 2wc6A1 HIS 7 HD2 -0.04 0.23 -0.01 -0.04 6.97 7.12 2wc6A1 HIS 7 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2wc6A1 VAL 8 H -0.28 0.51 -0.04 -0.55 8.24 7.88 2wc6A1 VAL 8 HA -1.37 0.06 0.38 -0.75 4.13 2.44 2wc6A1 VAL 8 HB -0.14 0.03 0.12 -0.04 2.12 2.09 2wc6A1 VAL 8 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 2wc6A1 VAL 8 HG23 -0.45 0.08 0.02 -0.04 0.95 0.55 2wc6A1 THR 9 H 0.01 0.66 -0.13 -0.55 8.28 8.27 2wc6A1 THR 9 HA 0.31 0.00 0.40 -0.75 4.39 4.35 2wc6A1 THR 9 HB 0.19 0.02 0.10 -0.04 4.32 4.59 2wc6A1 THR 9 HG23 0.60 -0.03 -0.12 -0.04 1.22 1.63 2wc6A1 ALA 10 H 0.05 0.53 -0.22 -0.55 8.40 8.21 2wc6A1 ALA 10 HA 0.13 -0.08 0.31 -0.75 4.34 3.95 2wc6A1 ALA 10 HB3 0.06 0.04 0.15 -0.04 1.41 1.61 2wc6A1 HIS 11 H 0.17 0.43 -0.27 -0.55 8.41 8.20 2wc6A1 HIS 11 HA 0.12 0.05 0.45 -0.75 4.63 4.50 2wc6A1 HIS 11 HB2 0.33 0.01 0.07 -0.04 3.26 3.63 2wc6A1 HIS 11 HB3 0.20 0.09 0.16 -0.04 3.20 3.60 2wc6A1 HIS 11 HD2 0.08 -0.01 -0.00 -0.04 6.97 7.00 2wc6A1 HIS 11 HE1 -1.79 0.01 -0.09 -0.04 7.75 5.83 2wc6A1 PHE 12 H 0.43 0.67 0.08 -0.55 8.34 8.96 2wc6A1 PHE 12 HA 0.32 0.04 0.33 -0.75 4.62 4.55 2wc6A1 PHE 12 HB2 0.28 0.07 0.08 -0.04 3.15 3.54 2wc6A1 PHE 12 HB3 0.07 0.02 0.07 -0.04 3.06 3.18 2wc6A1 PHE 12 HD2 -0.31 0.01 -0.15 -0.04 7.28 6.79 2wc6A1 PHE 12 HE2 -0.35 -0.04 -0.15 -0.04 7.38 6.81 2wc6A1 PHE 12 HZ -0.15 0.02 -0.09 -0.04 7.32 7.06 2wc6A1 GLY 13 H 0.19 0.63 -0.36 -0.55 8.43 8.34 2wc6A1 GLY 13 HA2 -0.37 -0.03 0.35 -0.51 4.01 3.45 2wc6A1 GLY 13 HA3 0.14 -0.01 0.25 -0.51 4.01 3.88 2wc6A1 LYS 14 H -0.07 0.57 -0.34 -0.55 8.42 8.02 2wc6A1 LYS 14 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 2wc6A1 LYS 14 HB2 -0.15 0.14 0.11 -0.04 1.87 1.92 2wc6A1 LYS 14 HB3 -0.09 -0.08 0.13 -0.04 1.79 1.70 2wc6A1 LYS 14 HG2 -0.07 -0.09 0.10 -0.04 1.46 1.36 2wc6A1 LYS 14 HG3 -0.06 0.20 0.21 -0.04 1.46 1.77 2wc6A1 LYS 14 HD2 -0.23 0.06 0.09 -0.04 1.69 1.58 2wc6A1 LYS 14 HD3 -0.13 -0.06 0.05 -0.04 1.68 1.50 2wc6A1 LYS 14 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.84 2wc6A1 LYS 14 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2wc6A1 THR 15 H -0.23 0.43 -0.34 -0.55 8.28 7.60 2wc6A1 THR 15 HA -0.15 0.08 0.64 -0.75 4.39 4.21 2wc6A1 THR 15 HB -0.28 -0.05 0.10 -0.04 4.32 4.05 2wc6A1 THR 15 HG23 -0.22 0.02 -0.03 -0.04 1.22 0.95 2wc6A1 LEU 16 H -0.15 0.58 -0.31 -0.55 8.37 7.94 2wc6A1 LEU 16 HA -0.12 0.04 0.26 -0.75 4.35 3.77 2wc6A1 LEU 16 HB2 -0.01 0.04 0.13 -0.04 1.64 1.75 2wc6A1 LEU 16 HB3 -0.00 -0.01 0.13 -0.04 1.64 1.72 2wc6A1 LEU 16 HG 0.02 0.03 -0.24 -0.04 1.64 1.41 2wc6A1 LEU 16 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.88 2wc6A1 LEU 16 HD23 0.13 0.01 -0.21 -0.04 0.89 0.78 2wc6A1 GLU 17 H -0.05 0.22 -0.11 -0.55 8.60 8.11 2wc6A1 GLU 17 HA -0.02 0.05 0.29 -0.75 4.29 3.85 2wc6A1 GLU 17 HB2 -0.04 0.05 0.16 -0.04 2.09 2.23 2wc6A1 GLU 17 HB3 -0.02 0.01 0.09 -0.04 1.99 2.02 2wc6A1 GLU 17 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 2wc6A1 GLU 17 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 2wc6A1 GLU 18 H -0.07 0.17 -0.13 -0.55 8.60 8.02 2wc6A1 GLU 18 HA -0.05 0.02 0.32 -0.75 4.29 3.83 2wc6A1 GLU 18 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 2wc6A1 GLU 18 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.97 2wc6A1 GLU 18 HG2 -0.13 0.19 -0.04 -0.04 2.34 2.32 2wc6A1 GLU 18 HG3 -0.12 -0.01 -0.24 -0.04 2.34 1.93 2wc6A1 CYS 19 H -0.08 0.48 -0.60 -0.55 8.50 7.75 2wc6A1 CYS 19 HA -0.07 0.12 0.91 -0.75 4.58 4.79 2wc6A1 CYS 19 HB2 -0.11 0.19 0.06 -0.04 2.97 3.07 2wc6A1 CYS 19 HB3 -0.08 -0.14 0.08 -0.04 2.97 2.78 2wc6A1 ARG 20 H -0.04 0.54 0.01 -0.55 8.46 8.42 2wc6A1 ARG 20 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 2wc6A1 ARG 20 HB2 -0.01 0.11 0.16 -0.04 1.90 2.11 2wc6A1 ARG 20 HB3 -0.02 0.01 0.19 -0.04 1.80 1.95 2wc6A1 ARG 20 HG2 -0.00 -0.11 -0.13 -0.04 1.67 1.38 2wc6A1 ARG 20 HG3 0.00 0.11 0.07 -0.04 1.67 1.82 2wc6A1 ARG 20 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2wc6A1 ARG 20 HD3 0.00 -0.11 -0.00 -0.04 3.22 3.07 2wc6A1 GLU 21 H -0.02 0.24 -0.11 -0.55 8.60 8.16 2wc6A1 GLU 21 HA -0.01 0.04 0.31 -0.75 4.29 3.88 2wc6A1 GLU 21 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 2wc6A1 GLU 21 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 2wc6A1 GLU 21 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 2wc6A1 GLU 21 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2wc6A1 GLU 22 H -0.02 0.19 -0.17 -0.55 8.60 8.06 2wc6A1 GLU 22 HA -0.01 0.11 0.38 -0.75 4.29 4.01 2wc6A1 GLU 22 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2wc6A1 GLU 22 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 2wc6A1 GLU 22 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 2wc6A1 GLU 22 HG3 -0.03 0.02 -0.09 -0.04 2.34 2.20 2wc6A1 SER 23 H -0.01 0.30 -0.44 -0.55 8.46 7.76 2wc6A1 SER 23 HA 0.00 0.00 0.53 -0.75 4.49 4.27 2wc6A1 SER 23 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 2wc6A1 SER 23 HB3 -0.01 0.00 -0.13 -0.04 3.93 3.76 2wc6A1 GLY 24 H -0.00 0.41 -0.23 -0.55 8.43 8.06 2wc6A1 GLY 24 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 2wc6A1 GLY 24 HA3 0.01 0.04 0.47 -0.51 4.01 4.01 2wc6A1 LEU 25 H 0.00 0.43 -0.08 -0.55 8.37 8.17 2wc6A1 LEU 25 HA -0.00 0.03 0.50 -0.75 4.35 4.12 2wc6A1 LEU 25 HB2 0.03 0.05 -0.17 -0.04 1.64 1.51 2wc6A1 LEU 25 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 2wc6A1 LEU 25 HG 0.02 0.14 -0.26 -0.04 1.64 1.50 2wc6A1 LEU 25 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 2wc6A1 LEU 25 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 2wc6A1 SER 26 H -0.02 0.20 0.14 -0.55 8.46 8.24 2wc6A1 SER 26 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2wc6A1 SER 26 HB2 -0.01 0.15 0.13 -0.04 3.95 4.17 2wc6A1 SER 26 HB3 -0.03 -0.10 0.08 -0.04 3.93 3.84 2wc6A1 VAL 27 H 0.00 0.18 0.16 -0.55 8.24 8.03 2wc6A1 VAL 27 HA 0.02 0.29 0.35 -0.75 4.13 4.04 2wc6A1 VAL 27 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 2wc6A1 VAL 27 HG13 0.01 0.03 0.07 -0.04 0.97 1.04 2wc6A1 VAL 27 HG23 0.01 0.00 -0.03 -0.04 0.95 0.88 2wc6A1 ASP 28 H -0.00 -0.03 -0.38 -0.55 8.40 7.44 2wc6A1 ASP 28 HA 0.01 0.12 0.32 -0.75 4.63 4.33 2wc6A1 ASP 28 HB2 -0.01 -0.08 -0.00 -0.04 2.71 2.58 2wc6A1 ASP 28 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 2wc6A1 ILE 29 H -0.03 0.12 -0.40 -0.55 8.25 7.39 2wc6A1 ILE 29 HA -0.07 0.09 0.54 -0.75 4.18 3.99 2wc6A1 ILE 29 HB -0.09 0.15 0.05 -0.04 1.89 1.96 2wc6A1 ILE 29 HG12 -0.44 0.04 0.00 -0.04 1.49 1.06 2wc6A1 ILE 29 HG13 -0.14 -0.09 0.01 -0.04 1.21 0.96 2wc6A1 ILE 29 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.44 2wc6A1 ILE 29 HD13 -0.32 -0.03 0.05 -0.04 0.88 0.54 2wc6A1 LEU 30 H 0.03 0.48 -0.17 -0.55 8.37 8.17 2wc6A1 LEU 30 HA 0.04 0.09 0.54 -0.75 4.35 4.26 2wc6A1 LEU 30 HB2 0.13 0.05 -0.30 -0.04 1.64 1.48 2wc6A1 LEU 30 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.55 2wc6A1 LEU 30 HG -0.01 -0.08 -0.53 -0.04 1.64 0.97 2wc6A1 LEU 30 HD13 -0.63 -0.01 -0.10 -0.04 0.93 0.14 2wc6A1 LEU 30 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 2wc6A1 ASP 31 H 0.05 0.07 0.06 -0.55 8.40 8.04 2wc6A1 ASP 31 HA 0.04 0.11 0.54 -0.75 4.63 4.57 2wc6A1 ASP 31 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 2wc6A1 ASP 31 HB3 0.04 0.15 0.05 -0.04 2.70 2.90 2wc6A1 GLU 32 H 0.13 0.11 0.09 -0.55 8.60 8.38 2wc6A1 GLU 32 HA 0.05 0.23 0.80 -0.75 4.29 4.62 2wc6A1 GLU 32 HB2 -0.13 -0.09 0.01 -0.04 2.09 1.83 2wc6A1 GLU 32 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 2wc6A1 GLU 32 HG2 0.06 0.18 -0.82 -0.04 2.34 1.71 2wc6A1 GLU 32 HG3 0.11 -0.01 -0.15 -0.04 2.34 2.25 2wc6A1 PHE 33 H 0.17 0.27 0.11 -0.55 8.34 8.34 2wc6A1 PHE 33 HA -0.02 0.09 0.04 -0.75 4.62 3.97 2wc6A1 PHE 33 HB2 -0.00 0.08 0.11 -0.04 3.15 3.30 2wc6A1 PHE 33 HB3 0.03 0.03 0.08 -0.04 3.06 3.16 2wc6A1 PHE 33 HD2 0.08 0.02 -0.13 -0.04 7.28 7.21 2wc6A1 PHE 33 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.26 2wc6A1 PHE 33 HZ -0.45 0.03 -0.09 -0.04 7.32 6.77 2wc6A1 LYS 34 H 0.02 0.10 -0.26 -0.55 8.42 7.72 2wc6A1 LYS 34 HA 0.12 0.11 0.37 -0.75 4.32 4.16 2wc6A1 LYS 34 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.80 2wc6A1 LYS 34 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 2wc6A1 LYS 34 HG2 -0.40 -0.08 -0.12 -0.04 1.46 0.82 2wc6A1 LYS 34 HG3 -0.63 -0.00 -0.22 -0.04 1.46 0.58 2wc6A1 LYS 34 HD2 -0.11 -0.00 -0.07 -0.04 1.69 1.46 2wc6A1 LYS 34 HD3 -0.09 0.05 -0.07 -0.04 1.68 1.54 2wc6A1 LYS 34 HE2 -0.24 -0.02 -0.06 -0.04 2.99 2.63 2wc6A1 LYS 34 HE3 -0.24 -0.02 -0.07 -0.04 2.99 2.62 2wc6A1 HIS 35 H -0.31 0.43 -0.30 -0.55 8.41 7.68 2wc6A1 HIS 35 HA -0.07 -0.05 0.40 -0.75 4.63 4.16 2wc6A1 HIS 35 HB2 -0.30 0.11 0.09 -0.04 3.26 3.12 2wc6A1 HIS 35 HB3 -0.24 0.02 0.12 -0.04 3.20 3.05 2wc6A1 HIS 35 HD2 -0.00 -0.06 -0.03 -0.04 6.97 6.83 2wc6A1 HIS 35 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 2wc6A1 PHE 36 H -0.35 0.60 -0.52 -0.55 8.34 7.51 2wc6A1 PHE 36 HA -0.67 0.02 0.32 -0.75 4.62 3.53 2wc6A1 PHE 36 HB2 -1.15 -0.04 0.08 -0.04 3.15 1.99 2wc6A1 PHE 36 HB3 -0.96 0.05 0.07 -0.04 3.06 2.17 2wc6A1 PHE 36 HD2 -1.23 -0.03 -0.18 -0.04 7.28 5.81 2wc6A1 PHE 36 HE2 -0.85 -0.03 -0.10 -0.04 7.38 6.35 2wc6A1 PHE 36 HZ -0.10 0.10 -0.05 -0.04 7.32 7.23 2wc6A1 TRP 37 H 0.13 0.37 -0.28 -0.55 7.97 7.64 2wc6A1 TRP 37 HA -0.04 0.22 0.54 -0.75 4.62 4.58 2wc6A1 TRP 37 HB2 0.03 -0.04 -0.04 -0.04 3.23 3.14 2wc6A1 TRP 37 HB3 0.03 0.12 0.03 -0.04 3.23 3.37 2wc6A1 TRP 37 HD1 0.08 -0.02 -0.02 -0.04 7.22 7.23 2wc6A1 TRP 37 HE1 0.14 -0.03 -0.05 -0.04 10.20 10.22 2wc6A1 TRP 37 HE3 0.01 0.03 0.00 -0.04 7.59 7.59 2wc6A1 TRP 37 HZ2 0.28 -0.02 -0.06 -0.04 7.44 7.61 2wc6A1 TRP 37 HZ3 -0.13 0.04 0.02 -0.04 7.13 7.02 2wc6A1 TRP 37 HH2 -0.47 0.02 -0.10 -0.04 7.19 6.60 2wc6A1 SER 38 H 0.11 0.27 -0.26 -0.55 8.46 8.04 2wc6A1 SER 38 HA 0.13 0.00 0.43 -0.75 4.49 4.30 2wc6A1 SER 38 HB2 0.15 0.00 0.05 -0.04 3.95 4.11 2wc6A1 SER 38 HB3 0.10 0.00 0.03 -0.04 3.93 4.01 2wc6A1 ASP 39 H 0.08 0.07 0.23 -0.55 8.40 8.23 2wc6A1 ASP 39 HA 0.05 0.16 0.43 -0.75 4.63 4.52 2wc6A1 ASP 39 HB2 0.04 -0.09 0.20 -0.04 2.71 2.82 2wc6A1 ASP 39 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 2wc6A1 ASP 40 H 0.05 -0.06 -0.33 -0.55 8.40 7.52 2wc6A1 ASP 40 HA -0.00 0.29 0.82 -0.75 4.63 4.99 2wc6A1 ASP 40 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 2wc6A1 ASP 40 HB3 0.01 0.01 -0.07 -0.04 2.70 2.61 2wc6A1 PHE 41 H 0.13 0.50 -0.35 -0.55 8.34 8.07 2wc6A1 PHE 41 HA -0.05 0.10 0.98 -0.75 4.62 4.91 2wc6A1 PHE 41 HB2 -0.04 -0.15 0.08 -0.04 3.15 3.00 2wc6A1 PHE 41 HB3 -0.10 0.21 0.11 -0.04 3.06 3.24 2wc6A1 PHE 41 HD2 -0.17 0.05 -0.07 -0.04 7.28 7.06 2wc6A1 PHE 41 HE2 -0.06 0.16 -0.01 -0.04 7.38 7.43 2wc6A1 PHE 41 HZ 0.02 -0.13 -0.09 -0.04 7.32 7.08 2wc6A1 ASP 42 H -0.52 0.14 0.05 -0.55 8.40 7.53 2wc6A1 ASP 42 HA -0.27 0.15 0.58 -0.75 4.63 4.34 2wc6A1 ASP 42 HB2 -0.28 -0.04 0.10 -0.04 2.71 2.44 2wc6A1 ASP 42 HB3 -0.22 -0.00 -0.09 -0.04 2.70 2.35 2wc6A1 VAL 43 H -0.25 0.25 0.10 -0.55 8.24 7.79 2wc6A1 VAL 43 HA -0.12 0.00 0.56 -0.75 4.13 3.82 2wc6A1 VAL 43 HB -0.17 0.00 0.19 -0.04 2.12 2.10 2wc6A1 VAL 43 HG13 0.07 0.00 -0.13 -0.04 0.97 0.87 2wc6A1 VAL 43 HG23 -0.45 0.05 -0.06 -0.04 0.95 0.45 2wc6A1 VAL 44 H -0.06 0.04 0.14 -0.55 8.24 7.80 2wc6A1 VAL 44 HA -0.11 0.26 0.83 -0.75 4.13 4.36 2wc6A1 VAL 44 HB -0.21 -0.03 -0.00 -0.04 2.12 1.84 2wc6A1 VAL 44 HG13 -0.15 -0.00 -0.31 -0.04 0.97 0.47 2wc6A1 VAL 44 HG23 -0.44 0.03 -0.11 -0.04 0.95 0.38 2wc6A1 HIS 45 H 0.16 0.05 0.15 -0.55 8.41 8.23 2wc6A1 HIS 45 HA -0.02 0.14 0.19 -0.75 4.63 4.19 2wc6A1 HIS 45 HB2 0.04 -0.04 0.15 -0.04 3.26 3.38 2wc6A1 HIS 45 HB3 0.02 -0.08 0.04 -0.04 3.20 3.13 2wc6A1 HIS 45 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 2wc6A1 HIS 45 HE1 -0.10 0.10 0.04 -0.04 7.75 7.75 2wc6A1 ARG 46 H 0.04 0.23 0.21 -0.55 8.46 8.39 2wc6A1 ARG 46 HA 0.03 0.13 0.41 -0.75 4.34 4.16 2wc6A1 ARG 46 HB2 0.01 0.09 0.14 -0.04 1.90 2.11 2wc6A1 ARG 46 HB3 0.04 0.02 0.14 -0.04 1.80 1.96 2wc6A1 ARG 46 HG2 0.03 0.04 -0.17 -0.04 1.67 1.52 2wc6A1 ARG 46 HG3 0.02 -0.12 -0.10 -0.04 1.67 1.43 2wc6A1 ARG 46 HD2 0.01 0.04 0.02 -0.04 3.22 3.26 2wc6A1 ARG 46 HD3 0.02 0.07 0.00 -0.04 3.22 3.27 2wc6A1 GLU 47 H 0.10 0.11 -0.20 -0.55 8.60 8.07 2wc6A1 GLU 47 HA 0.04 0.17 0.38 -0.75 4.29 4.13 2wc6A1 GLU 47 HB2 0.05 -0.09 -0.05 -0.04 2.09 1.95 2wc6A1 GLU 47 HB3 0.03 0.04 -0.32 -0.04 1.99 1.69 2wc6A1 GLU 47 HG2 0.03 0.33 0.02 -0.04 2.34 2.68 2wc6A1 GLU 47 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 2wc6A1 LEU 48 H 0.13 0.23 -0.34 -0.55 8.37 7.85 2wc6A1 LEU 48 HA 0.13 0.08 0.50 -0.75 4.35 4.31 2wc6A1 LEU 48 HB2 0.19 -0.03 0.04 -0.04 1.64 1.80 2wc6A1 LEU 48 HB3 0.18 0.17 0.06 -0.04 1.64 2.01 2wc6A1 LEU 48 HG 0.25 0.02 -0.27 -0.04 1.64 1.60 2wc6A1 LEU 48 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 2wc6A1 LEU 48 HD23 0.39 0.00 -0.06 -0.04 0.89 1.19 2wc6A1 GLY 49 H 0.09 0.34 -0.21 -0.55 8.43 8.10 2wc6A1 GLY 49 HA2 0.08 0.01 0.39 -0.51 4.01 3.98 2wc6A1 GLY 49 HA3 0.05 0.36 0.43 -0.51 4.01 4.33 2wc6A1 CYS 50 H 0.05 0.46 -0.06 -0.55 8.50 8.40 2wc6A1 CYS 50 HA 0.02 -0.01 0.42 -0.75 4.58 4.26 2wc6A1 CYS 50 HB2 0.02 0.15 0.20 -0.04 2.97 3.30 2wc6A1 CYS 50 HB3 0.01 -0.00 0.03 -0.04 2.97 2.96 2wc6A1 ALA 51 H 0.04 0.57 -0.14 -0.55 8.40 8.32 2wc6A1 ALA 51 HA -0.02 0.06 0.47 -0.75 4.34 4.10 2wc6A1 ALA 51 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2wc6A1 ILE 52 H 0.08 0.56 -0.34 -0.55 8.25 8.00 2wc6A1 ILE 52 HA 0.08 0.01 0.35 -0.75 4.18 3.86 2wc6A1 ILE 52 HB 0.10 0.10 0.09 -0.04 1.89 2.13 2wc6A1 ILE 52 HG12 0.27 -0.05 -0.05 -0.04 1.49 1.62 2wc6A1 ILE 52 HG13 0.23 0.08 -0.02 -0.04 1.21 1.46 2wc6A1 ILE 52 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 2wc6A1 ILE 52 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.90 2wc6A1 ILE 53 H 0.03 0.45 -0.26 -0.55 8.25 7.92 2wc6A1 ILE 53 HA 0.02 -0.00 0.35 -0.75 4.18 3.79 2wc6A1 ILE 53 HB 0.00 0.13 0.14 -0.04 1.89 2.12 2wc6A1 ILE 53 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 2wc6A1 ILE 53 HG13 0.03 0.21 0.04 -0.04 1.21 1.45 2wc6A1 ILE 53 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.73 2wc6A1 ILE 53 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 2wc6A1 CYS 54 H -0.04 0.53 -0.15 -0.55 8.50 8.29 2wc6A1 CYS 54 HA -0.08 -0.00 0.32 -0.75 4.58 4.06 2wc6A1 CYS 54 HB2 -0.06 -0.02 0.10 -0.04 2.97 2.96 2wc6A1 CYS 54 HB3 -0.08 0.14 0.19 -0.04 2.97 3.18 2wc6A1 MET 55 H -0.14 0.53 -0.28 -0.55 8.47 8.03 2wc6A1 MET 55 HA -0.39 0.04 0.34 -0.75 4.52 3.77 2wc6A1 MET 55 HB2 -0.42 0.03 0.04 -0.04 2.15 1.76 2wc6A1 MET 55 HB3 -1.17 0.01 -0.06 -0.04 2.03 0.78 2wc6A1 MET 55 HG2 -0.42 -0.07 -0.29 -0.04 2.63 1.82 2wc6A1 MET 55 HG3 -0.25 0.09 -0.07 -0.04 2.56 2.28 2wc6A1 MET 55 HE3 -0.98 0.02 -0.11 -0.04 2.10 0.99 2wc6A1 SER 56 H -0.04 0.59 -0.21 -0.55 8.46 8.25 2wc6A1 SER 56 HA 0.20 0.04 0.44 -0.75 4.49 4.41 2wc6A1 SER 56 HB2 0.03 0.12 0.10 -0.04 3.95 4.16 2wc6A1 SER 56 HB3 0.05 -0.19 -0.16 -0.04 3.93 3.59 2wc6A1 ASN 57 H -0.08 0.75 -0.10 -0.55 8.53 8.55 2wc6A1 ASN 57 HA -0.07 -0.10 0.44 -0.75 4.76 4.27 2wc6A1 ASN 57 HB2 -0.11 0.18 0.12 -0.04 2.88 3.03 2wc6A1 ASN 57 HB3 -0.09 -0.03 0.01 -0.04 2.79 2.64 2wc6A1 ASN 57 HD21 -0.03 -0.07 -0.09 -0.04 7.03 6.80 2wc6A1 ASN 57 HD22 -0.05 -0.01 -0.09 -0.04 7.74 7.55 2wc6A1 LYS 58 H -0.32 0.34 -0.47 -0.55 8.42 7.41 2wc6A1 LYS 58 HA -0.34 0.00 0.36 -0.75 4.32 3.59 2wc6A1 LYS 58 HB2 -0.97 0.29 0.11 -0.04 1.87 1.25 2wc6A1 LYS 58 HB3 -1.07 -0.06 0.02 -0.04 1.79 0.65 2wc6A1 LYS 58 HG2 -0.33 0.21 0.09 -0.04 1.46 1.39 2wc6A1 LYS 58 HG3 -0.41 -0.06 0.04 -0.04 1.46 0.99 2wc6A1 LYS 58 HD2 -0.29 -0.02 0.03 -0.04 1.69 1.37 2wc6A1 LYS 58 HD3 -0.24 -0.02 0.02 -0.04 1.68 1.39 2wc6A1 LYS 58 HE2 -0.17 -0.04 -0.02 -0.04 2.99 2.72 2wc6A1 LYS 58 HE3 -0.14 -0.03 -0.01 -0.04 2.99 2.77 2wc6A1 PHE 59 H -0.28 0.42 -0.35 -0.55 8.34 7.59 2wc6A1 PHE 59 HA -0.05 0.19 0.82 -0.75 4.62 4.82 2wc6A1 PHE 59 HB2 -0.33 -0.02 0.08 -0.04 3.15 2.83 2wc6A1 PHE 59 HB3 -0.18 -0.02 0.12 -0.04 3.06 2.94 2wc6A1 PHE 59 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.20 2wc6A1 PHE 59 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2wc6A1 PHE 59 HZ -0.11 -0.02 -0.06 -0.04 7.32 7.09 2wc6A1 SER 60 H -0.08 0.46 -0.34 -0.55 8.46 7.96 2wc6A1 SER 60 HA -0.06 0.02 0.31 -0.75 4.49 4.01 2wc6A1 SER 60 HB2 -0.08 0.10 0.07 -0.04 3.95 4.00 2wc6A1 SER 60 HB3 -0.13 -0.07 0.19 -0.04 3.93 3.88 2wc6A1 LEU 61 H -0.02 0.46 -0.23 -0.55 8.37 8.04 2wc6A1 LEU 61 HA 0.01 0.11 0.28 -0.75 4.35 4.00 2wc6A1 LEU 61 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.53 2wc6A1 LEU 61 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2wc6A1 LEU 61 HG -0.02 0.07 -0.18 -0.04 1.64 1.46 2wc6A1 LEU 61 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2wc6A1 LEU 61 HD23 -0.12 -0.00 -0.21 -0.04 0.89 0.52 2wc6A1 MET 62 H 0.01 0.10 -0.32 -0.55 8.47 7.71 2wc6A1 MET 62 HA 0.08 0.20 0.76 -0.75 4.52 4.80 2wc6A1 MET 62 HB2 0.02 0.00 -0.03 -0.04 2.15 2.10 2wc6A1 MET 62 HB3 0.04 0.02 -0.03 -0.04 2.03 2.02 2wc6A1 MET 62 HG2 0.03 -0.12 -0.29 -0.04 2.63 2.20 2wc6A1 MET 62 HG3 0.02 0.04 -0.10 -0.04 2.56 2.47 2wc6A1 MET 62 HE3 0.03 -0.00 -0.19 -0.04 2.10 1.90 2wc6A1 ASP 63 H 0.09 0.72 0.13 -0.55 8.40 8.80 2wc6A1 ASP 63 HA 0.18 0.22 0.67 -0.75 4.63 4.95 2wc6A1 ASP 63 HB2 0.02 -0.01 0.15 -0.04 2.71 2.82 2wc6A1 ASP 63 HB3 0.04 0.06 -0.05 -0.04 2.70 2.72 2wc6A1 ASP 64 H 0.04 0.18 0.12 -0.55 8.40 8.20 2wc6A1 ASP 64 HA 0.03 0.16 0.35 -0.75 4.63 4.42 2wc6A1 ASP 64 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 2wc6A1 ASP 64 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 2wc6A1 ASP 65 H 0.03 -0.03 -0.40 -0.55 8.40 7.45 2wc6A1 ASP 65 HA 0.02 0.00 0.68 -0.75 4.63 4.58 2wc6A1 ASP 65 HB2 0.03 0.00 -0.01 -0.04 2.71 2.69 2wc6A1 ASP 65 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 2wc6A1 VAL 66 H 0.04 0.49 -0.46 -0.55 8.24 7.76 2wc6A1 VAL 66 HA 0.03 0.06 0.23 -0.75 4.13 3.70 2wc6A1 VAL 66 HB 0.03 0.12 0.11 -0.04 2.12 2.34 2wc6A1 VAL 66 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 2wc6A1 VAL 66 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.66 2wc6A1 ARG 67 H 0.05 -0.12 -0.28 -0.55 8.46 7.56 2wc6A1 ARG 67 HA 0.07 0.25 0.64 -0.75 4.34 4.55 2wc6A1 ARG 67 HB2 0.07 -0.14 -0.08 -0.04 1.90 1.71 2wc6A1 ARG 67 HB3 0.12 0.09 -0.03 -0.04 1.80 1.95 2wc6A1 ARG 67 HG2 0.13 0.01 -0.04 -0.04 1.67 1.72 2wc6A1 ARG 67 HG3 0.11 0.03 0.03 -0.04 1.67 1.80 2wc6A1 ARG 67 HD2 0.06 0.16 -0.40 -0.04 3.22 3.00 2wc6A1 ARG 67 HD3 0.06 -0.13 -0.20 -0.04 3.22 2.91 2wc6A1 MET 68 H 0.09 0.15 0.02 -0.55 8.47 8.19 2wc6A1 MET 68 HA 0.07 0.25 0.52 -0.75 4.52 4.61 2wc6A1 MET 68 HB2 0.02 0.03 0.04 -0.04 2.15 2.19 2wc6A1 MET 68 HB3 0.06 -0.05 0.03 -0.04 2.03 2.03 2wc6A1 MET 68 HG2 0.07 -0.13 -0.68 -0.04 2.63 1.84 2wc6A1 MET 68 HG3 0.03 0.13 -0.06 -0.04 2.56 2.62 2wc6A1 MET 68 HE3 -0.40 0.02 -0.02 -0.04 2.10 1.66 2wc6A1 HIS 69 H 0.18 0.90 0.18 -0.55 8.41 9.13 2wc6A1 HIS 69 HA 0.06 0.02 0.66 -0.75 4.63 4.61 2wc6A1 HIS 69 HB2 0.03 0.06 -0.53 -0.04 3.26 2.78 2wc6A1 HIS 69 HB3 0.04 0.06 0.01 -0.04 3.20 3.27 2wc6A1 HIS 69 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2wc6A1 HIS 69 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 2wc6A1 HIS 70 H 0.03 0.20 0.07 -0.55 8.41 8.16 2wc6A1 HIS 70 HA 0.00 0.11 0.11 -0.75 4.63 4.10 2wc6A1 HIS 70 HB2 -0.10 -0.04 0.12 -0.04 3.26 3.21 2wc6A1 HIS 70 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.14 2wc6A1 HIS 70 HD2 -0.13 0.01 -0.03 -0.04 6.97 6.78 2wc6A1 HIS 70 HE1 -0.64 0.02 -0.00 -0.04 7.75 7.08 2wc6A1 VAL 71 H 0.08 0.09 -0.05 -0.55 8.24 7.81 2wc6A1 VAL 71 HA 0.11 0.08 0.35 -0.75 4.13 3.93 2wc6A1 VAL 71 HB 0.21 -0.02 0.07 -0.04 2.12 2.34 2wc6A1 VAL 71 HG13 0.11 0.03 -0.11 -0.04 0.97 0.95 2wc6A1 VAL 71 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 2wc6A1 ASN 72 H 0.72 0.06 -0.29 -0.55 8.53 8.46 2wc6A1 ASN 72 HA 0.06 0.05 0.30 -0.75 4.76 4.42 2wc6A1 ASN 72 HB2 -0.11 0.04 0.08 -0.04 2.88 2.84 2wc6A1 ASN 72 HB3 -0.06 0.14 -0.04 -0.04 2.79 2.78 2wc6A1 ASN 72 HD21 -0.58 -0.11 0.04 -0.04 7.03 6.34 2wc6A1 ASN 72 HD22 -0.61 0.60 0.17 -0.04 7.74 7.85 2wc6A1 MET 73 H 0.17 0.51 -0.18 -0.55 8.47 8.43 2wc6A1 MET 73 HA 0.14 0.06 0.49 -0.75 4.52 4.46 2wc6A1 MET 73 HB2 0.07 0.05 0.08 -0.04 2.15 2.31 2wc6A1 MET 73 HB3 0.07 0.05 0.10 -0.04 2.03 2.20 2wc6A1 MET 73 HG2 -0.00 -0.03 -0.10 -0.04 2.63 2.45 2wc6A1 MET 73 HG3 0.07 -0.02 -0.27 -0.04 2.56 2.29 2wc6A1 MET 73 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.93 2wc6A1 ASP 74 H 0.10 0.67 -0.02 -0.55 8.40 8.60 2wc6A1 ASP 74 HA 0.07 -0.03 0.46 -0.75 4.63 4.37 2wc6A1 ASP 74 HB2 0.06 0.02 0.09 -0.04 2.71 2.84 2wc6A1 ASP 74 HB3 0.08 0.12 0.16 -0.04 2.70 3.02 2wc6A1 GLU 75 H 0.09 0.57 -0.19 -0.55 8.60 8.53 2wc6A1 GLU 75 HA 0.04 -0.01 0.34 -0.75 4.29 3.90 2wc6A1 GLU 75 HB2 0.07 0.12 0.15 -0.04 2.09 2.39 2wc6A1 GLU 75 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 2wc6A1 GLU 75 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 2wc6A1 GLU 75 HG3 0.06 0.15 0.04 -0.04 2.34 2.55 2wc6A1 TYR 76 H 0.20 0.53 -0.16 -0.55 8.29 8.31 2wc6A1 TYR 76 HA -0.05 0.03 0.44 -0.75 4.56 4.23 2wc6A1 TYR 76 HB2 0.06 0.13 0.13 -0.04 3.06 3.34 2wc6A1 TYR 76 HB3 0.08 0.07 0.19 -0.04 2.98 3.28 2wc6A1 TYR 76 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.08 2wc6A1 TYR 76 HE2 -0.26 -0.02 -0.05 -0.04 6.85 6.48 2wc6A1 ILE 77 H 0.17 0.64 -0.07 -0.55 8.25 8.44 2wc6A1 ILE 77 HA 0.11 0.01 0.38 -0.75 4.18 3.93 2wc6A1 ILE 77 HB 0.08 0.05 0.13 -0.04 1.89 2.10 2wc6A1 ILE 77 HG12 0.07 -0.05 -0.02 -0.04 1.49 1.44 2wc6A1 ILE 77 HG13 0.18 0.10 0.04 -0.04 1.21 1.49 2wc6A1 ILE 77 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 2wc6A1 ILE 77 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 2wc6A1 LYS 78 H 0.03 0.60 -0.19 -0.55 8.42 8.30 2wc6A1 LYS 78 HA -0.00 -0.15 0.46 -0.75 4.32 3.87 2wc6A1 LYS 78 HB2 -0.00 0.16 0.05 -0.04 1.87 2.03 2wc6A1 LYS 78 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2wc6A1 LYS 78 HG2 0.00 -0.15 -0.06 -0.04 1.46 1.21 2wc6A1 LYS 78 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 2wc6A1 LYS 78 HD2 0.02 0.08 -0.16 -0.04 1.69 1.59 2wc6A1 LYS 78 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 2wc6A1 LYS 78 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2wc6A1 LYS 78 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2wc6A1 SER 79 H -0.14 0.35 -0.53 -0.55 8.46 7.60 2wc6A1 SER 79 HA -0.21 0.04 0.72 -0.75 4.49 4.29 2wc6A1 SER 79 HB2 -0.33 -0.10 0.16 -0.04 3.95 3.64 2wc6A1 SER 79 HB3 -0.23 0.11 0.16 -0.04 3.93 3.93 2wc6A1 PHE 80 H -0.08 0.32 -0.37 -0.55 8.34 7.67 2wc6A1 PHE 80 HA -0.14 0.16 0.76 -0.75 4.62 4.64 2wc6A1 PHE 80 HB2 -0.14 0.10 0.09 -0.04 3.15 3.16 2wc6A1 PHE 80 HB3 -0.14 -0.02 0.04 -0.04 3.06 2.91 2wc6A1 PHE 80 HD2 -0.19 0.06 0.04 -0.04 7.28 7.15 2wc6A1 PHE 80 HE2 -0.84 -0.02 -0.08 -0.04 7.38 6.41 2wc6A1 PHE 80 HZ -0.78 -0.05 -0.03 -0.04 7.32 6.43 2wc6A1 PRO 81 HA -0.08 0.01 0.43 -0.51 4.44 4.29 2wc6A1 PRO 81 HB2 -0.29 -0.00 0.07 -0.04 2.28 2.01 2wc6A1 PRO 81 HB3 -0.12 0.03 0.08 -0.04 2.02 1.96 2wc6A1 PRO 81 HG2 -0.24 0.04 0.08 -0.04 2.03 1.88 2wc6A1 PRO 81 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 2wc6A1 PRO 81 HD2 -0.26 0.06 0.18 -0.04 3.68 3.63 2wc6A1 PRO 81 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 2wc6A1 ASN 82 H -0.05 0.14 0.21 -0.55 8.53 8.29 2wc6A1 ASN 82 HA -0.03 -0.00 0.39 -0.75 4.76 4.36 2wc6A1 ASN 82 HB2 -0.05 0.20 0.12 -0.04 2.88 3.11 2wc6A1 ASN 82 HB3 -0.02 -0.07 0.26 -0.04 2.79 2.91 2wc6A1 ASN 82 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 2wc6A1 ASN 82 HD22 -0.05 0.04 -0.14 -0.04 7.74 7.55 2wc6A1 GLY 83 H -0.01 0.63 -0.22 -0.55 8.43 8.28 2wc6A1 GLY 83 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 2wc6A1 GLY 83 HA3 0.03 0.32 0.31 -0.51 4.01 4.16 2wc6A1 GLN 84 H -0.01 0.11 -0.28 -0.55 8.47 7.74 2wc6A1 GLN 84 HA 0.01 0.03 0.45 -0.75 4.36 4.10 2wc6A1 GLN 84 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 2wc6A1 GLN 84 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2wc6A1 GLN 84 HG2 0.00 0.02 -0.04 -0.04 2.40 2.34 2wc6A1 GLN 84 HG3 0.01 -0.06 0.14 -0.04 2.39 2.43 2wc6A1 GLN 84 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 2wc6A1 GLN 84 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2wc6A1 VAL 85 H -0.00 0.53 -0.17 -0.55 8.24 8.05 2wc6A1 VAL 85 HA 0.00 0.05 0.39 -0.75 4.13 3.82 2wc6A1 VAL 85 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 2wc6A1 VAL 85 HG13 -0.01 -0.00 0.08 -0.04 0.97 1.00 2wc6A1 VAL 85 HG23 -0.01 0.09 -0.04 -0.04 0.95 0.96 2wc6A1 LEU 86 H 0.01 0.38 -0.34 -0.55 8.37 7.88 2wc6A1 LEU 86 HA 0.02 0.15 0.62 -0.75 4.35 4.39 2wc6A1 LEU 86 HB2 0.01 0.14 -0.01 -0.04 1.64 1.74 2wc6A1 LEU 86 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 2wc6A1 LEU 86 HG 0.05 -0.09 -0.18 -0.04 1.64 1.38 2wc6A1 LEU 86 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 2wc6A1 LEU 86 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2wc6A1 ALA 87 H 0.03 0.34 -0.00 -0.55 8.40 8.21 2wc6A1 ALA 87 HA 0.05 0.02 0.10 -0.75 4.34 3.75 2wc6A1 ALA 87 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2wc6A1 GLU 88 H 0.03 0.24 -0.10 -0.55 8.60 8.22 2wc6A1 GLU 88 HA 0.03 0.03 0.29 -0.75 4.29 3.88 2wc6A1 GLU 88 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2wc6A1 GLU 88 HB3 0.03 0.01 -0.08 -0.04 1.99 1.90 2wc6A1 GLU 88 HG2 0.02 -0.01 0.05 -0.04 2.34 2.37 2wc6A1 GLU 88 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 2wc6A1 LYS 89 H 0.03 0.21 -0.15 -0.55 8.42 7.96 2wc6A1 LYS 89 HA 0.04 0.01 0.39 -0.75 4.32 4.02 2wc6A1 LYS 89 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 2wc6A1 LYS 89 HB3 0.04 0.14 0.12 -0.04 1.79 2.05 2wc6A1 LYS 89 HG2 0.07 -0.03 -0.27 -0.04 1.46 1.19 2wc6A1 LYS 89 HG3 0.05 -0.05 0.02 -0.04 1.46 1.43 2wc6A1 LYS 89 HD2 0.02 0.06 -0.00 -0.04 1.69 1.73 2wc6A1 LYS 89 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.59 2wc6A1 LYS 89 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 2wc6A1 LYS 89 HE3 0.02 0.15 0.04 -0.04 2.99 3.15 2wc6A1 MET 90 H 0.06 0.60 -0.23 -0.55 8.47 8.36 2wc6A1 MET 90 HA 0.17 0.02 0.26 -0.75 4.52 4.22 2wc6A1 MET 90 HB2 0.12 0.06 0.02 -0.04 2.15 2.30 2wc6A1 MET 90 HB3 0.07 0.07 0.01 -0.04 2.03 2.14 2wc6A1 MET 90 HG2 0.06 -0.04 -0.22 -0.04 2.63 2.39 2wc6A1 MET 90 HG3 0.28 -0.04 -0.01 -0.04 2.56 2.75 2wc6A1 MET 90 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.98 2wc6A1 VAL 91 H 0.03 0.51 -0.14 -0.55 8.24 8.09 2wc6A1 VAL 91 HA -0.07 -0.03 0.37 -0.75 4.13 3.65 2wc6A1 VAL 91 HB -0.02 0.15 0.16 -0.04 2.12 2.37 2wc6A1 VAL 91 HG13 -0.28 -0.03 -0.08 -0.04 0.97 0.54 2wc6A1 VAL 91 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2wc6A1 LYS 92 H 0.03 0.51 -0.17 -0.55 8.42 8.24 2wc6A1 LYS 92 HA 0.07 -0.03 0.30 -0.75 4.32 3.90 2wc6A1 LYS 92 HB2 0.05 0.03 0.11 -0.04 1.87 2.01 2wc6A1 LYS 92 HB3 0.06 0.13 0.17 -0.04 1.79 2.10 2wc6A1 LYS 92 HG2 0.06 -0.01 -0.25 -0.04 1.46 1.23 2wc6A1 LYS 92 HG3 0.07 -0.05 0.01 -0.04 1.46 1.44 2wc6A1 LYS 92 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 2wc6A1 LYS 92 HD3 0.05 0.03 -0.02 -0.04 1.68 1.69 2wc6A1 LYS 92 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2wc6A1 LYS 92 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2wc6A1 LEU 93 H 0.09 0.74 -0.11 -0.55 8.37 8.55 2wc6A1 LEU 93 HA 0.11 -0.00 0.44 -0.75 4.35 4.15 2wc6A1 LEU 93 HB2 0.11 0.11 0.10 -0.04 1.64 1.92 2wc6A1 LEU 93 HB3 0.22 0.05 0.12 -0.04 1.64 1.99 2wc6A1 LEU 93 HG 0.12 -0.05 -0.03 -0.04 1.64 1.64 2wc6A1 LEU 93 HD13 0.08 0.01 -0.22 -0.04 0.93 0.75 2wc6A1 LEU 93 HD23 0.28 -0.01 -0.18 -0.04 0.89 0.94 2wc6A1 ILE 94 H 0.13 0.70 -0.02 -0.55 8.25 8.51 2wc6A1 ILE 94 HA 0.15 0.00 0.46 -0.75 4.18 4.05 2wc6A1 ILE 94 HB -0.03 0.06 0.13 -0.04 1.89 2.01 2wc6A1 ILE 94 HG12 -0.42 -0.05 -0.00 -0.04 1.49 0.98 2wc6A1 ILE 94 HG13 0.02 0.09 0.06 -0.04 1.21 1.34 2wc6A1 ILE 94 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2wc6A1 ILE 94 HD13 -0.28 -0.02 -0.10 -0.04 0.88 0.44 2wc6A1 HIS 95 H 0.10 0.81 -0.08 -0.55 8.41 8.69 2wc6A1 HIS 95 HA 0.03 -0.07 0.32 -0.75 4.63 4.16 2wc6A1 HIS 95 HB2 -0.16 0.04 0.11 -0.04 3.26 3.21 2wc6A1 HIS 95 HB3 0.01 0.10 0.10 -0.04 3.20 3.37 2wc6A1 HIS 95 HD2 0.13 0.02 -0.05 -0.04 6.97 7.02 2wc6A1 HIS 95 HE1 0.12 -0.01 -0.01 -0.04 7.75 7.80 2wc6A1 ASN 96 H 0.10 0.62 -0.18 -0.55 8.53 8.52 2wc6A1 ASN 96 HA -0.05 -0.03 0.45 -0.75 4.76 4.39 2wc6A1 ASN 96 HB2 0.05 0.09 0.14 -0.04 2.88 3.12 2wc6A1 ASN 96 HB3 0.07 0.14 0.15 -0.04 2.79 3.11 2wc6A1 ASN 96 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2wc6A1 ASN 96 HD22 0.05 0.04 -0.06 -0.04 7.74 7.72 2wc6A1 CYS 97 H 0.11 0.48 -0.15 -0.55 8.50 8.40 2wc6A1 CYS 97 HA 0.14 0.02 0.48 -0.75 4.58 4.46 2wc6A1 CYS 97 HB2 0.17 0.16 0.21 -0.04 2.97 3.47 2wc6A1 CYS 97 HB3 0.24 -0.06 0.06 -0.04 2.97 3.18 2wc6A1 GLU 98 H 0.11 0.59 -0.04 -0.55 8.60 8.70 2wc6A1 GLU 98 HA 0.16 -0.00 0.38 -0.75 4.29 4.08 2wc6A1 GLU 98 HB2 0.10 0.19 0.16 -0.04 2.09 2.50 2wc6A1 GLU 98 HB3 0.12 -0.05 -0.04 -0.04 1.99 1.98 2wc6A1 GLU 98 HG2 0.11 -0.02 0.02 -0.04 2.34 2.41 2wc6A1 GLU 98 HG3 0.12 0.19 0.02 -0.04 2.34 2.63 2wc6A1 LYS 99 H -0.08 0.54 -0.21 -0.55 8.42 8.11 2wc6A1 LYS 99 HA -0.05 -0.02 0.46 -0.75 4.32 3.96 2wc6A1 LYS 99 HB2 -0.10 0.18 0.15 -0.04 1.87 2.05 2wc6A1 LYS 99 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.66 2wc6A1 LYS 99 HG2 -0.22 -0.08 0.03 -0.04 1.46 1.16 2wc6A1 LYS 99 HG3 -0.45 0.27 0.08 -0.04 1.46 1.32 2wc6A1 LYS 99 HD2 -0.11 -0.00 0.01 -0.04 1.69 1.55 2wc6A1 LYS 99 HD3 -0.15 -0.06 -0.01 -0.04 1.68 1.42 2wc6A1 LYS 99 HE2 -0.54 -0.06 -0.14 -0.04 2.99 2.22 2wc6A1 LYS 99 HE3 -0.19 0.05 -0.17 -0.04 2.99 2.64 2wc6A1 GLN 100 H -0.05 0.42 -0.32 -0.55 8.47 7.98 2wc6A1 GLN 100 HA -0.20 0.02 0.30 -0.75 4.36 3.73 2wc6A1 GLN 100 HB2 -0.37 0.13 0.13 -0.04 2.15 1.99 2wc6A1 GLN 100 HB3 -0.51 -0.07 0.10 -0.04 2.02 1.50 2wc6A1 GLN 100 HG2 -0.12 -0.07 0.03 -0.04 2.40 2.19 2wc6A1 GLN 100 HG3 -0.07 0.32 0.14 -0.04 2.39 2.73 2wc6A1 GLN 100 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.84 2wc6A1 GLN 100 HE22 0.01 0.13 -0.22 -0.04 7.69 7.56 2wc6A1 PHE 101 H 0.05 0.38 -0.40 -0.55 8.34 7.82 2wc6A1 PHE 101 HA 0.01 0.12 0.87 -0.75 4.62 4.87 2wc6A1 PHE 101 HB2 0.02 0.09 0.08 -0.04 3.15 3.30 2wc6A1 PHE 101 HB3 0.02 -0.10 0.21 -0.04 3.06 3.15 2wc6A1 PHE 101 HD2 0.02 0.07 -0.04 -0.04 7.28 7.28 2wc6A1 PHE 101 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 2wc6A1 PHE 101 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2wc6A1 ASP 102 H 0.01 0.40 -0.24 -0.55 8.40 8.02 2wc6A1 ASP 102 HA 0.07 0.10 0.36 -0.75 4.63 4.40 2wc6A1 ASP 102 HB2 0.01 0.11 0.18 -0.04 2.71 2.97 2wc6A1 ASP 102 HB3 0.01 -0.00 0.05 -0.04 2.70 2.71 2wc6A1 THR 103 H 0.04 0.10 -0.47 -0.55 8.28 7.40 2wc6A1 THR 103 HA 0.03 0.17 0.62 -0.75 4.39 4.46 2wc6A1 THR 103 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 2wc6A1 THR 103 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2wc6A1 GLU 104 H 0.10 0.52 -0.28 -0.55 8.60 8.40 2wc6A1 GLU 104 HA 0.06 0.04 0.83 -0.75 4.29 4.46 2wc6A1 GLU 104 HB2 0.13 -0.02 0.08 -0.04 2.09 2.24 2wc6A1 GLU 104 HB3 0.12 0.22 0.22 -0.04 1.99 2.52 2wc6A1 GLU 104 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 2wc6A1 GLU 104 HG3 0.04 0.06 -0.15 -0.04 2.34 2.25 2wc6A1 THR 105 H 0.03 0.12 0.06 -0.55 8.28 7.94 2wc6A1 THR 105 HA 0.03 0.28 0.53 -0.75 4.39 4.47 2wc6A1 THR 105 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 2wc6A1 THR 105 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2wc6A1 ASP 106 H 0.02 0.03 -0.02 -0.55 8.40 7.89 2wc6A1 ASP 106 HA 0.02 0.10 0.60 -0.75 4.63 4.60 2wc6A1 ASP 106 HB2 0.02 0.09 0.13 -0.04 2.71 2.90 2wc6A1 ASP 106 HB3 0.02 -0.05 0.12 -0.04 2.70 2.74 2wc6A1 ASP 107 H 0.02 0.17 0.23 -0.55 8.40 8.26 2wc6A1 ASP 107 HA 0.03 0.21 0.23 -0.75 4.63 4.34 2wc6A1 ASP 107 HB2 0.01 -0.09 0.15 -0.04 2.71 2.74 2wc6A1 ASP 107 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 2wc6A1 CYS 108 H 0.01 0.10 -0.04 -0.55 8.50 8.03 2wc6A1 CYS 108 HA 0.02 0.14 0.27 -0.75 4.58 4.25 2wc6A1 CYS 108 HB2 0.02 -0.05 0.05 -0.04 2.97 2.95 2wc6A1 CYS 108 HB3 0.03 0.18 0.05 -0.04 2.97 3.19 2wc6A1 THR 109 H 0.01 0.07 -0.37 -0.55 8.28 7.44 2wc6A1 THR 109 HA -0.01 0.03 0.37 -0.75 4.39 4.02 2wc6A1 THR 109 HB 0.01 0.08 0.05 -0.04 4.32 4.42 2wc6A1 THR 109 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2wc6A1 ARG 110 H 0.01 0.74 -0.05 -0.55 8.46 8.61 2wc6A1 ARG 110 HA -0.03 0.01 0.49 -0.75 4.34 4.06 2wc6A1 ARG 110 HB2 0.04 0.14 0.00 -0.04 1.90 2.05 2wc6A1 ARG 110 HB3 0.03 0.02 0.08 -0.04 1.80 1.89 2wc6A1 ARG 110 HG2 0.07 -0.14 -0.09 -0.04 1.67 1.47 2wc6A1 ARG 110 HG3 0.12 0.07 0.13 -0.04 1.67 1.94 2wc6A1 ARG 110 HD2 0.09 -0.06 -0.06 -0.04 3.22 3.15 2wc6A1 ARG 110 HD3 0.07 0.32 0.05 -0.04 3.22 3.62 2wc6A1 VAL 111 H 0.00 0.51 -0.31 -0.55 8.24 7.89 2wc6A1 VAL 111 HA 0.01 0.02 0.17 -0.75 4.13 3.58 2wc6A1 VAL 111 HB 0.03 0.06 0.15 -0.04 2.12 2.32 2wc6A1 VAL 111 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 2wc6A1 VAL 111 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2wc6A1 VAL 112 H -0.01 0.48 -0.08 -0.55 8.24 8.08 2wc6A1 VAL 112 HA 0.06 0.02 0.39 -0.75 4.13 3.84 2wc6A1 VAL 112 HB 0.04 -0.04 0.05 -0.04 2.12 2.12 2wc6A1 VAL 112 HG13 -0.04 0.06 -0.29 -0.04 0.97 0.66 2wc6A1 VAL 112 HG23 0.08 -0.00 -0.29 -0.04 0.95 0.69 2wc6A1 LYS 113 H -0.17 0.55 -0.22 -0.55 8.42 8.03 2wc6A1 LYS 113 HA -0.32 0.05 0.49 -0.75 4.32 3.78 2wc6A1 LYS 113 HB2 -0.64 0.14 0.17 -0.04 1.87 1.50 2wc6A1 LYS 113 HB3 -1.84 -0.03 0.01 -0.04 1.79 -0.11 2wc6A1 LYS 113 HG2 -0.28 -0.03 0.03 -0.04 1.46 1.14 2wc6A1 LYS 113 HG3 -0.21 0.00 0.03 -0.04 1.46 1.24 2wc6A1 LYS 113 HD2 -0.11 0.01 -0.12 -0.04 1.69 1.43 2wc6A1 LYS 113 HD3 -0.08 0.00 -0.00 -0.04 1.68 1.55 2wc6A1 LYS 113 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2wc6A1 LYS 113 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2wc6A1 VAL 114 H -0.19 0.70 -0.04 -0.55 8.24 8.16 2wc6A1 VAL 114 HA 0.05 0.02 0.39 -0.75 4.13 3.84 2wc6A1 VAL 114 HB 0.02 0.06 0.09 -0.04 2.12 2.24 2wc6A1 VAL 114 HG13 0.09 -0.04 -0.14 -0.04 0.97 0.84 2wc6A1 VAL 114 HG23 0.12 0.07 -0.09 -0.04 0.95 1.01 2wc6A1 ALA 115 H 0.03 0.71 -0.16 -0.55 8.40 8.44 2wc6A1 ALA 115 HA 0.23 -0.04 0.36 -0.75 4.34 4.14 2wc6A1 ALA 115 HB3 0.24 0.03 0.06 -0.04 1.41 1.70 2wc6A1 ALA 116 H 0.01 0.56 -0.22 -0.55 8.40 8.20 2wc6A1 ALA 116 HA -0.05 -0.01 0.45 -0.75 4.34 3.98 2wc6A1 ALA 116 HB3 -0.07 0.07 0.17 -0.04 1.41 1.54 2wc6A1 CYS 117 H 0.06 0.54 -0.13 -0.55 8.50 8.42 2wc6A1 CYS 117 HA 0.12 0.01 0.52 -0.75 4.58 4.47 2wc6A1 CYS 117 HB2 0.34 0.04 0.13 -0.04 2.97 3.44 2wc6A1 CYS 117 HB3 0.22 0.15 0.22 -0.04 2.97 3.53 2wc6A1 PHE 118 H 0.28 0.62 -0.12 -0.55 8.34 8.57 2wc6A1 PHE 118 HA 0.11 -0.01 0.30 -0.75 4.62 4.27 2wc6A1 PHE 118 HB2 0.09 -0.02 0.05 -0.04 3.15 3.23 2wc6A1 PHE 118 HB3 0.10 0.16 0.18 -0.04 3.06 3.46 2wc6A1 PHE 118 HD2 0.12 0.03 -0.06 -0.04 7.28 7.33 2wc6A1 PHE 118 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.41 2wc6A1 PHE 118 HZ 0.31 -0.00 -0.07 -0.04 7.32 7.51 2wc6A1 LYS 119 H 0.11 0.57 -0.16 -0.55 8.42 8.38 2wc6A1 LYS 119 HA -0.17 -0.02 0.45 -0.75 4.32 3.83 2wc6A1 LYS 119 HB2 -0.39 0.01 0.09 -0.04 1.87 1.54 2wc6A1 LYS 119 HB3 -0.17 0.10 0.19 -0.04 1.79 1.87 2wc6A1 LYS 119 HG2 -0.07 -0.03 -0.23 -0.04 1.46 1.09 2wc6A1 LYS 119 HG3 -0.17 -0.07 -0.00 -0.04 1.46 1.18 2wc6A1 LYS 119 HD2 -1.01 0.05 0.01 -0.04 1.69 0.70 2wc6A1 LYS 119 HD3 -0.37 -0.07 0.04 -0.04 1.68 1.24 2wc6A1 LYS 119 HE2 -0.09 -0.08 -0.04 -0.04 2.99 2.75 2wc6A1 LYS 119 HE3 -0.04 -0.09 -0.07 -0.04 2.99 2.75 2wc6A1 GLU 120 H -0.00 0.61 -0.04 -0.55 8.60 8.62 2wc6A1 GLU 120 HA 0.02 0.01 0.57 -0.75 4.29 4.13 2wc6A1 GLU 120 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 2wc6A1 GLU 120 HB3 0.04 0.13 0.24 -0.04 1.99 2.36 2wc6A1 GLU 120 HG2 0.03 -0.01 -0.23 -0.04 2.34 2.09 2wc6A1 GLU 120 HG3 0.02 -0.05 0.06 -0.04 2.34 2.32 2wc6A1 ASP 121 H 0.03 0.74 -0.09 -0.55 8.40 8.54 2wc6A1 ASP 121 HA 0.03 0.03 0.49 -0.75 4.63 4.42 2wc6A1 ASP 121 HB2 0.08 0.07 0.05 -0.04 2.71 2.88 2wc6A1 ASP 121 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 2wc6A1 SER 122 H -0.09 0.67 -0.18 -0.55 8.46 8.32 2wc6A1 SER 122 HA -0.04 -0.02 0.37 -0.75 4.49 4.05 2wc6A1 SER 122 HB2 0.02 0.20 0.18 -0.04 3.95 4.31 2wc6A1 SER 122 HB3 -0.03 -0.12 -0.26 -0.04 3.93 3.49 2wc6A1 ARG 123 H 0.05 0.59 -0.14 -0.55 8.46 8.41 2wc6A1 ARG 123 HA -0.00 -0.05 0.55 -0.75 4.34 4.09 2wc6A1 ARG 123 HB2 0.03 0.13 0.18 -0.04 1.90 2.20 2wc6A1 ARG 123 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 2wc6A1 ARG 123 HG2 0.08 -0.07 0.05 -0.04 1.67 1.69 2wc6A1 ARG 123 HG3 0.13 0.22 0.14 -0.04 1.67 2.12 2wc6A1 ARG 123 HD2 0.10 0.03 -0.04 -0.04 3.22 3.27 2wc6A1 ARG 123 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2wc6A1 LYS 124 H 0.01 0.51 -0.07 -0.55 8.42 8.31 2wc6A1 LYS 124 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 2wc6A1 LYS 124 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 2wc6A1 LYS 124 HB3 0.02 0.08 0.17 -0.04 1.79 2.02 2wc6A1 LYS 124 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 2wc6A1 LYS 124 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2wc6A1 LYS 124 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2wc6A1 LYS 124 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2wc6A1 LYS 124 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2wc6A1 LYS 124 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2wc6A1 GLU 125 H 0.01 0.41 -0.36 -0.55 8.60 8.11 2wc6A1 GLU 125 HA 0.01 0.11 0.58 -0.75 4.29 4.23 2wc6A1 GLU 125 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 2wc6A1 GLU 125 HB3 0.02 -0.07 0.11 -0.04 1.99 2.01 2wc6A1 GLU 125 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 2wc6A1 GLU 125 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.25 2wc6A1 GLY 126 H -0.01 0.37 -0.29 -0.55 8.43 7.95 2wc6A1 GLY 126 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 2wc6A1 GLY 126 HA3 -0.02 0.05 0.50 -0.51 4.01 4.03 2wc6A1 ILE 127 H -0.05 0.59 0.04 -0.55 8.25 8.28 2wc6A1 ILE 127 HA -0.09 0.10 0.81 -0.75 4.18 4.25 2wc6A1 ILE 127 HB -0.03 0.00 0.01 -0.04 1.89 1.84 2wc6A1 ILE 127 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.44 2wc6A1 ILE 127 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.95 2wc6A1 ILE 127 HG23 -0.00 0.02 -0.24 -0.04 0.93 0.67 2wc6A1 ILE 127 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.84 2wc6A1 ALA 128 H -0.14 0.18 -0.22 -0.55 8.40 7.68 2wc6A1 ALA 128 HA -0.92 0.16 0.67 -0.75 4.34 3.50 2wc6A1 ALA 128 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.22 2wc6A1 PRO 129 HA -0.25 0.02 0.45 -0.51 4.44 4.15 2wc6A1 PRO 129 HB2 -0.29 -0.00 0.01 -0.04 2.28 1.95 2wc6A1 PRO 129 HB3 -0.32 0.20 0.06 -0.04 2.02 1.92 2wc6A1 PRO 129 HG2 -1.28 -0.01 -0.09 -0.04 2.03 0.61 2wc6A1 PRO 129 HG3 -0.74 0.03 -0.19 -0.04 2.03 1.10 2wc6A1 PRO 129 HD2 -2.75 0.09 0.17 -0.04 3.68 1.15 2wc6A1 PRO 129 HD3 -0.94 0.29 0.19 -0.04 3.65 3.15 2wc6A1 GLU 130 H -0.12 0.07 0.15 -0.55 8.60 8.15 2wc6A1 GLU 130 HA -0.00 0.25 0.71 -0.75 4.29 4.50 2wc6A1 GLU 130 HB2 -0.03 -0.11 0.07 -0.04 2.09 1.98 2wc6A1 GLU 130 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 2wc6A1 GLU 130 HG2 -0.05 0.04 0.03 -0.04 2.34 2.33 2wc6A1 GLU 130 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2wc6A1 VAL 131 H 0.07 0.20 0.06 -0.55 8.24 8.01 2wc6A1 VAL 131 HA 0.06 0.13 0.39 -0.75 4.13 3.96 2wc6A1 VAL 131 HB 0.08 0.00 0.04 -0.04 2.12 2.20 2wc6A1 VAL 131 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2wc6A1 VAL 131 HG23 0.16 0.07 -0.06 -0.04 0.95 1.08 2wc6A1 ALA 132 H 0.01 0.10 -0.22 -0.55 8.40 7.75 2wc6A1 ALA 132 HA 0.00 0.09 0.35 -0.75 4.34 4.02 2wc6A1 ALA 132 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2wc6A1 MET 133 H -0.04 0.20 -0.36 -0.55 8.47 7.71 2wc6A1 MET 133 HA -0.05 0.11 0.54 -0.75 4.52 4.36 2wc6A1 MET 133 HB2 -0.10 0.10 0.14 -0.04 2.15 2.24 2wc6A1 MET 133 HB3 -0.09 0.04 0.04 -0.04 2.03 1.98 2wc6A1 MET 133 HG2 -0.05 0.06 -0.00 -0.04 2.63 2.60 2wc6A1 MET 133 HG3 -0.06 -0.12 0.05 -0.04 2.56 2.39 2wc6A1 MET 133 HE3 -0.05 0.03 0.01 -0.04 2.10 2.05 2wc6A1 VAL 134 H -0.05 0.32 -0.05 -0.55 8.24 7.91 2wc6A1 VAL 134 HA -0.05 0.09 0.51 -0.75 4.13 3.92 2wc6A1 VAL 134 HB 0.03 0.05 0.16 -0.04 2.12 2.32 2wc6A1 VAL 134 HG13 0.08 0.00 -0.06 -0.04 0.97 0.96 2wc6A1 VAL 134 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 2wc6A1 GLU 135 H -0.01 0.66 -0.03 -0.55 8.60 8.68 2wc6A1 GLU 135 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 2wc6A1 GLU 135 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 2wc6A1 GLU 135 HB3 0.00 0.02 -0.10 -0.04 1.99 1.88 2wc6A1 GLU 135 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2wc6A1 GLU 135 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 2wc6A1 ALA 136 H -0.03 0.45 -0.28 -0.55 8.40 7.99 2wc6A1 ALA 136 HA -0.02 0.01 0.43 -0.75 4.34 4.00 2wc6A1 ALA 136 HB3 -0.04 0.04 0.12 -0.04 1.41 1.48 2wc6A1 VAL 137 H -0.09 0.38 -0.23 -0.55 8.24 7.74 2wc6A1 VAL 137 HA -0.12 0.06 0.52 -0.75 4.13 3.83 2wc6A1 VAL 137 HB -0.10 0.09 0.16 -0.04 2.12 2.22 2wc6A1 VAL 137 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.78 2wc6A1 VAL 137 HG23 -0.51 0.03 -0.06 -0.04 0.95 0.37 2wc6A1 ILE 138 H 0.02 0.47 0.05 -0.55 8.25 8.24 2wc6A1 ILE 138 HA 0.24 0.01 0.38 -0.75 4.18 4.06 2wc6A1 ILE 138 HB 0.05 0.03 0.16 -0.04 1.89 2.08 2wc6A1 ILE 138 HG12 0.08 0.04 0.07 -0.04 1.49 1.64 2wc6A1 ILE 138 HG13 0.08 0.01 0.12 -0.04 1.21 1.37 2wc6A1 ILE 138 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 2wc6A1 ILE 138 HD13 0.05 -0.04 -0.08 -0.04 0.88 0.77 2wc6A1 GLU 139 H 0.02 0.61 -0.31 -0.55 8.60 8.38 2wc6A1 GLU 139 HA 0.05 0.00 0.34 -0.75 4.29 3.93 2wc6A1 GLU 139 HB2 -0.00 0.09 0.07 -0.04 2.09 2.21 2wc6A1 GLU 139 HB3 0.01 -0.05 0.09 -0.04 1.99 1.99 2wc6A1 GLU 139 HG2 0.02 -0.05 0.00 -0.04 2.34 2.28 2wc6A1 GLU 139 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 2wc6A1 LYS 140 H -0.07 0.49 -0.46 -0.55 8.42 7.83 2wc6A1 LYS 140 HA -0.08 0.06 0.48 -0.75 4.32 4.03 2wc6A1 LYS 140 HB2 -0.29 0.17 0.15 -0.04 1.87 1.86 2wc6A1 LYS 140 HB3 -0.25 -0.07 0.02 -0.04 1.79 1.46 2wc6A1 LYS 140 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.32 2wc6A1 LYS 140 HG3 -0.08 0.22 0.06 -0.04 1.46 1.62 2wc6A1 LYS 140 HD2 -0.08 0.01 0.06 -0.04 1.69 1.63 2wc6A1 LYS 140 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.53 2wc6A1 LYS 140 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2wc6A1 LYS 140 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.91 2wc6A1 TYR 141 H -0.13 0.29 -0.14 -0.55 8.29 7.76 2wc6A1 TYR 141 HA 0.02 0.07 0.37 -0.75 4.56 4.26 2wc6A1 TYR 141 HB2 0.02 0.14 0.10 -0.04 3.06 3.27 2wc6A1 TYR 141 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 2wc6A1 TYR 141 HD2 0.03 0.14 0.09 -0.04 7.15 7.36 2wc6A1 TYR 141 HE2 0.05 -0.03 -0.04 -0.04 6.85 6.80