============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 15 0.840 0.791 23.077 5.459 -99.200 -91.000 HIS 21 0.900 -1.135 22.744 12.488 -99.200 -91.000 PHE 31 1.000 11.080 12.995 14.292 -99.200 -91.000 TYR 32 0.840 10.138 15.138 18.338 -99.200 -91.000 PHE 44 1.000 22.358 12.927 20.775 -99.200 -91.000 PHE 45 1.000 15.702 14.578 21.034 -99.200 -91.000 PHE 60 1.000 13.135 23.751 10.296 -99.200 -91.000 PHE 61 1.000 10.415 17.962 9.659 -99.200 -91.000 TYR 71 0.840 11.787 27.366 13.757 -99.200 -91.000 HIS 80 0.900 19.505 20.888 15.879 -99.200 -91.000 HIS 88 0.900 24.891 5.869 14.200 -99.200 -91.000 HIS 89 0.900 24.669 10.348 17.356 -99.200 -91.000 PHE 90 1.000 20.235 14.939 9.128 -99.200 -91.000 HIS 96 0.900 13.804 6.424 14.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s56A1 GLY 2 HA2 0.05 -0.07 0.24 -0.51 4.01 3.72 1s56A1 GLY 2 HA3 0.03 -0.04 0.15 -0.51 4.01 3.63 1s56A1 LEU 3 H 0.05 0.14 0.10 -0.55 8.37 8.12 1s56A1 LEU 3 HA 0.04 0.12 0.43 -0.75 4.35 4.19 1s56A1 LEU 3 HB2 0.03 0.00 0.18 -0.04 1.64 1.81 1s56A1 LEU 3 HB3 0.02 -0.03 0.11 -0.04 1.64 1.69 1s56A1 LEU 3 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1s56A1 LEU 3 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1s56A1 LEU 3 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1s56A1 LEU 4 H 0.02 0.10 -0.07 -0.55 8.37 7.87 1s56A1 LEU 4 HA 0.01 0.09 0.29 -0.75 4.35 3.99 1s56A1 LEU 4 HB2 0.01 -0.04 0.09 -0.04 1.64 1.66 1s56A1 LEU 4 HB3 0.01 0.07 -0.04 -0.04 1.64 1.65 1s56A1 LEU 4 HG 0.01 0.04 0.03 -0.04 1.64 1.67 1s56A1 LEU 4 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1s56A1 LEU 4 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1s56A1 SER 5 H 0.02 0.04 -0.35 -0.55 8.46 7.62 1s56A1 SER 5 HA 0.01 0.05 0.42 -0.75 4.49 4.22 1s56A1 SER 5 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1s56A1 SER 5 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 1s56A1 ARG 6 H 0.02 0.69 -0.10 -0.55 8.46 8.51 1s56A1 ARG 6 HA 0.01 0.03 0.50 -0.75 4.34 4.12 1s56A1 ARG 6 HB2 0.03 0.12 0.23 -0.04 1.90 2.23 1s56A1 ARG 6 HB3 0.02 0.00 -0.07 -0.04 1.80 1.71 1s56A1 ARG 6 HG2 0.01 -0.03 0.01 -0.04 1.67 1.63 1s56A1 ARG 6 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1s56A1 ARG 6 HD2 0.04 -0.08 -0.05 -0.04 3.22 3.10 1s56A1 ARG 6 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 1s56A1 LEU 7 H 0.01 0.53 -0.10 -0.55 8.37 8.27 1s56A1 LEU 7 HA 0.01 0.12 0.53 -0.75 4.35 4.26 1s56A1 LEU 7 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 1s56A1 LEU 7 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1s56A1 LEU 7 HG 0.01 0.04 0.00 -0.04 1.64 1.66 1s56A1 LEU 7 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1s56A1 LEU 7 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1s56A1 ARG 8 H 0.01 0.36 -0.25 -0.55 8.46 8.02 1s56A1 ARG 8 HA 0.00 0.03 0.57 -0.75 4.34 4.18 1s56A1 ARG 8 HB2 0.01 0.05 0.25 -0.04 1.90 2.16 1s56A1 ARG 8 HB3 0.01 0.04 -0.04 -0.04 1.80 1.76 1s56A1 ARG 8 HG2 0.00 -0.03 0.04 -0.04 1.67 1.65 1s56A1 ARG 8 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 1s56A1 ARG 8 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.08 1s56A1 ARG 8 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 1s56A1 LYS 9 H 0.01 0.29 -0.45 -0.55 8.42 7.70 1s56A1 LYS 9 HA 0.00 0.11 0.71 -0.75 4.32 4.39 1s56A1 LYS 9 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 1s56A1 LYS 9 HB3 0.00 -0.06 0.14 -0.04 1.79 1.84 1s56A1 LYS 9 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 1s56A1 LYS 9 HG3 0.01 0.39 0.07 -0.04 1.46 1.88 1s56A1 LYS 9 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1s56A1 LYS 9 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1s56A1 LYS 9 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1s56A1 LYS 9 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1s56A1 ARG 10 H 0.01 0.18 -0.57 -0.55 8.46 7.52 1s56A1 ARG 10 HA 0.00 0.05 0.27 -0.75 4.34 3.92 1s56A1 ARG 10 HB2 0.00 0.21 -0.07 -0.04 1.90 2.00 1s56A1 ARG 10 HB3 0.00 -0.09 0.18 -0.04 1.80 1.86 1s56A1 ARG 10 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1s56A1 ARG 10 HG3 0.00 0.07 -0.30 -0.04 1.67 1.40 1s56A1 ARG 10 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1s56A1 ARG 10 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 1s56A1 GLU 11 H 0.01 0.44 -0.08 -0.55 8.60 8.43 1s56A1 GLU 11 HA 0.00 0.15 0.72 -0.75 4.29 4.41 1s56A1 GLU 11 HB2 0.01 -0.06 -0.09 -0.04 2.09 1.91 1s56A1 GLU 11 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1s56A1 GLU 11 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.05 1s56A1 GLU 11 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 1s56A1 PRO 12 HA 0.01 -0.00 0.34 -0.51 4.44 4.28 1s56A1 PRO 12 HB2 0.01 0.07 -0.06 -0.04 2.28 2.26 1s56A1 PRO 12 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1s56A1 PRO 12 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1s56A1 PRO 12 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1s56A1 PRO 12 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 1s56A1 PRO 12 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1s56A1 ILE 13 H 0.01 0.08 0.14 -0.55 8.25 7.93 1s56A1 ILE 13 HA 0.02 0.01 0.42 -0.75 4.18 3.88 1s56A1 ILE 13 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 1s56A1 ILE 13 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1s56A1 ILE 13 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 1s56A1 ILE 13 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 1s56A1 ILE 13 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1s56A1 SER 14 H 0.05 0.05 0.21 -0.55 8.46 8.22 1s56A1 SER 14 HA 0.04 0.19 0.59 -0.75 4.49 4.55 1s56A1 SER 14 HB2 0.08 0.20 0.30 -0.04 3.95 4.49 1s56A1 SER 14 HB3 0.06 0.16 0.17 -0.04 3.93 4.28 1s56A1 ILE 15 H 0.04 0.26 0.20 -0.55 8.25 8.21 1s56A1 ILE 15 HA 0.02 0.04 0.52 -0.75 4.18 4.00 1s56A1 ILE 15 HB 0.06 0.11 0.23 -0.04 1.89 2.25 1s56A1 ILE 15 HG12 0.02 -0.03 0.05 -0.04 1.49 1.49 1s56A1 ILE 15 HG13 0.03 0.01 0.14 -0.04 1.21 1.34 1s56A1 ILE 15 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1s56A1 ILE 15 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 1s56A1 TYR 16 H 0.17 0.89 0.02 -0.55 8.29 8.82 1s56A1 TYR 16 HA 0.00 0.04 0.28 -0.75 4.56 4.13 1s56A1 TYR 16 HB2 0.01 0.03 -0.35 -0.04 3.06 2.72 1s56A1 TYR 16 HB3 0.01 0.01 -0.18 -0.04 2.98 2.78 1s56A1 TYR 16 HD2 0.02 0.07 -0.14 -0.04 7.15 7.06 1s56A1 TYR 16 HE2 0.06 0.05 -0.10 -0.04 6.85 6.81 1s56A1 ASP 17 H 0.11 0.19 -0.34 -0.55 8.40 7.81 1s56A1 ASP 17 HA -0.15 -0.04 0.43 -0.75 4.63 4.12 1s56A1 ASP 17 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 1s56A1 ASP 17 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1s56A1 LYS 18 H -0.00 0.58 -0.06 -0.55 8.42 8.38 1s56A1 LYS 18 HA -0.02 0.02 0.24 -0.75 4.32 3.80 1s56A1 LYS 18 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 1s56A1 LYS 18 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 1s56A1 LYS 18 HG2 0.00 0.10 0.20 -0.04 1.46 1.72 1s56A1 LYS 18 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.27 1s56A1 LYS 18 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.53 1s56A1 LYS 18 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1s56A1 LYS 18 HE2 0.01 0.06 -0.26 -0.04 2.99 2.77 1s56A1 LYS 18 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1s56A1 ILE 19 H -0.06 0.28 -0.47 -0.55 8.25 7.45 1s56A1 ILE 19 HA -0.05 0.20 0.88 -0.75 4.18 4.46 1s56A1 ILE 19 HB -0.06 -0.01 0.05 -0.04 1.89 1.82 1s56A1 ILE 19 HG12 -0.04 0.18 -0.12 -0.04 1.49 1.47 1s56A1 ILE 19 HG13 -0.12 0.02 -0.20 -0.04 1.21 0.87 1s56A1 ILE 19 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1s56A1 ILE 19 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.55 1s56A1 GLY 20 H -0.14 0.26 -0.10 -0.55 8.43 7.90 1s56A1 GLY 20 HA2 -0.10 0.03 0.26 -0.51 4.01 3.69 1s56A1 GLY 20 HA3 -0.09 0.17 0.86 -0.51 4.01 4.43 1s56A1 GLY 21 H -0.39 0.70 0.33 -0.55 8.43 8.53 1s56A1 GLY 21 HA2 -1.89 0.06 0.22 -0.51 4.01 1.89 1s56A1 GLY 21 HA3 -0.58 -0.07 0.30 -0.51 4.01 3.15 1s56A1 HIS 22 H 0.04 0.14 0.20 -0.55 8.41 8.24 1s56A1 HIS 22 HA 0.21 0.07 0.18 -0.75 4.63 4.33 1s56A1 HIS 22 HB2 0.21 0.02 0.14 -0.04 3.26 3.59 1s56A1 HIS 22 HB3 0.07 -0.00 0.15 -0.04 3.20 3.38 1s56A1 HIS 22 HD2 0.05 -0.00 -0.19 -0.04 6.97 6.78 1s56A1 HIS 22 HE1 0.08 0.04 -0.05 -0.04 7.75 7.78 1s56A1 GLU 23 H 0.04 0.20 -0.03 -0.55 8.60 8.27 1s56A1 GLU 23 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1s56A1 GLU 23 HB2 0.05 0.01 0.15 -0.04 2.09 2.25 1s56A1 GLU 23 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 1s56A1 GLU 23 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1s56A1 GLU 23 HG3 0.09 -0.03 0.06 -0.04 2.34 2.42 1s56A1 ALA 24 H -0.08 0.38 -0.22 -0.55 8.40 7.93 1s56A1 ALA 24 HA -0.05 0.04 0.45 -0.75 4.34 4.03 1s56A1 ALA 24 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 1s56A1 ILE 25 H -0.10 0.34 -0.49 -0.55 8.25 7.44 1s56A1 ILE 25 HA -0.09 0.05 0.37 -0.75 4.18 3.75 1s56A1 ILE 25 HB -0.06 0.14 0.07 -0.04 1.89 2.00 1s56A1 ILE 25 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 1s56A1 ILE 25 HG13 -0.04 0.17 -0.13 -0.04 1.21 1.16 1s56A1 ILE 25 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.81 1s56A1 ILE 25 HD13 0.25 -0.03 -0.18 -0.04 0.88 0.87 1s56A1 GLU 26 H -0.17 0.46 0.02 -0.55 8.60 8.37 1s56A1 GLU 26 HA -0.03 0.01 0.47 -0.75 4.29 3.99 1s56A1 GLU 26 HB2 -0.08 0.09 0.21 -0.04 2.09 2.28 1s56A1 GLU 26 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1s56A1 GLU 26 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1s56A1 GLU 26 HG3 -0.38 0.06 0.06 -0.04 2.34 2.04 1s56A1 VAL 27 H -0.04 0.50 -0.26 -0.55 8.24 7.88 1s56A1 VAL 27 HA -0.00 -0.01 0.32 -0.75 4.13 3.69 1s56A1 VAL 27 HB -0.03 0.18 0.16 -0.04 2.12 2.39 1s56A1 VAL 27 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 1s56A1 VAL 27 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1s56A1 VAL 28 H -0.05 0.49 -0.12 -0.55 8.24 8.01 1s56A1 VAL 28 HA -0.04 0.05 0.41 -0.75 4.13 3.80 1s56A1 VAL 28 HB -0.10 0.10 0.08 -0.04 2.12 2.16 1s56A1 VAL 28 HG13 -0.14 -0.02 0.13 -0.04 0.97 0.90 1s56A1 VAL 28 HG23 -0.20 -0.03 -0.18 -0.04 0.95 0.50 1s56A1 VAL 29 H -0.02 0.63 -0.20 -0.55 8.24 8.10 1s56A1 VAL 29 HA 0.10 -0.04 0.35 -0.75 4.13 3.77 1s56A1 VAL 29 HB 0.08 0.17 0.17 -0.04 2.12 2.50 1s56A1 VAL 29 HG13 0.34 -0.01 -0.07 -0.04 0.97 1.19 1s56A1 VAL 29 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.89 1s56A1 GLU 30 H 0.06 0.52 -0.20 -0.55 8.60 8.42 1s56A1 GLU 30 HA 0.11 -0.00 0.52 -0.75 4.29 4.16 1s56A1 GLU 30 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 1s56A1 GLU 30 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 1s56A1 GLU 30 HG2 0.05 0.08 0.04 -0.04 2.34 2.47 1s56A1 GLU 30 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 1s56A1 ASP 31 H 0.03 0.51 -0.04 -0.55 8.40 8.36 1s56A1 ASP 31 HA 0.01 -0.00 0.46 -0.75 4.63 4.35 1s56A1 ASP 31 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 1s56A1 ASP 31 HB3 0.02 0.15 0.19 -0.04 2.70 3.02 1s56A1 PHE 32 H 0.12 0.79 -0.08 -0.55 8.34 8.62 1s56A1 PHE 32 HA -0.13 0.02 0.23 -0.75 4.62 3.99 1s56A1 PHE 32 HB2 -0.20 0.06 -0.00 -0.04 3.15 2.96 1s56A1 PHE 32 HB3 -0.25 0.10 0.13 -0.04 3.06 3.00 1s56A1 PHE 32 HD2 -0.51 0.00 -0.19 -0.04 7.28 6.54 1s56A1 PHE 32 HE2 -0.31 0.09 -0.03 -0.04 7.38 7.09 1s56A1 PHE 32 HZ -0.13 0.00 -0.08 -0.04 7.32 7.07 1s56A1 TYR 33 H 0.01 0.49 -0.32 -0.55 8.29 7.93 1s56A1 TYR 33 HA -0.58 -0.03 0.38 -0.75 4.56 3.57 1s56A1 TYR 33 HB2 -0.11 0.20 0.14 -0.04 3.06 3.25 1s56A1 TYR 33 HB3 -0.23 -0.05 0.01 -0.04 2.98 2.67 1s56A1 TYR 33 HD2 -0.29 0.13 0.03 -0.04 7.15 6.98 1s56A1 TYR 33 HE2 -0.13 -0.00 -0.06 -0.04 6.85 6.61 1s56A1 VAL 34 H -0.02 0.51 -0.15 -0.55 8.24 8.03 1s56A1 VAL 34 HA -0.05 0.02 0.63 -0.75 4.13 3.97 1s56A1 VAL 34 HB -0.03 0.14 0.19 -0.04 2.12 2.37 1s56A1 VAL 34 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.82 1s56A1 VAL 34 HG23 -0.01 0.07 0.04 -0.04 0.95 1.02 1s56A1 ARG 35 H -0.15 0.57 -0.24 -0.55 8.46 8.08 1s56A1 ARG 35 HA -0.17 0.05 0.47 -0.75 4.34 3.93 1s56A1 ARG 35 HB2 -0.18 0.20 0.15 -0.04 1.90 2.03 1s56A1 ARG 35 HB3 -0.19 -0.11 0.02 -0.04 1.80 1.49 1s56A1 ARG 35 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1s56A1 ARG 35 HG3 -0.04 0.20 -0.00 -0.04 1.67 1.79 1s56A1 ARG 35 HD2 0.07 0.04 -0.12 -0.04 3.22 3.18 1s56A1 ARG 35 HD3 0.11 -0.09 -0.01 -0.04 3.22 3.19 1s56A1 VAL 36 H -0.47 0.46 0.08 -0.55 8.24 7.77 1s56A1 VAL 36 HA -0.49 0.02 0.53 -0.75 4.13 3.43 1s56A1 VAL 36 HB -0.47 0.01 0.11 -0.04 2.12 1.74 1s56A1 VAL 36 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.77 1s56A1 VAL 36 HG23 -0.85 0.07 -0.00 -0.04 0.95 0.13 1s56A1 LEU 37 H -0.18 0.57 -0.13 -0.55 8.37 8.08 1s56A1 LEU 37 HA 0.00 0.03 0.38 -0.75 4.35 4.02 1s56A1 LEU 37 HB2 -0.08 0.17 0.16 -0.04 1.64 1.85 1s56A1 LEU 37 HB3 -0.04 -0.06 0.08 -0.04 1.64 1.58 1s56A1 LEU 37 HG -0.14 0.13 0.10 -0.04 1.64 1.69 1s56A1 LEU 37 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 1s56A1 LEU 37 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.63 1s56A1 ALA 38 H -0.13 0.21 -0.63 -0.55 8.40 7.29 1s56A1 ALA 38 HA -0.03 0.07 0.60 -0.75 4.34 4.23 1s56A1 ALA 38 HB3 -0.06 0.02 0.11 -0.04 1.41 1.43 1s56A1 ASP 39 H -0.07 0.38 -0.47 -0.55 8.40 7.70 1s56A1 ASP 39 HA 0.03 0.06 0.66 -0.75 4.63 4.63 1s56A1 ASP 39 HB2 -0.12 0.24 0.14 -0.04 2.71 2.93 1s56A1 ASP 39 HB3 0.02 0.11 0.24 -0.04 2.70 3.02 1s56A1 ASP 40 H 0.06 0.21 0.20 -0.55 8.40 8.32 1s56A1 ASP 40 HA 0.06 0.12 0.32 -0.75 4.63 4.38 1s56A1 ASP 40 HB2 0.06 -0.01 0.14 -0.04 2.71 2.86 1s56A1 ASP 40 HB3 0.05 0.02 0.06 -0.04 2.70 2.79 1s56A1 GLN 41 H 0.13 0.07 -0.25 -0.55 8.47 7.87 1s56A1 GLN 41 HA 0.18 0.16 0.57 -0.75 4.36 4.51 1s56A1 GLN 41 HB2 0.21 -0.01 -0.00 -0.04 2.15 2.30 1s56A1 GLN 41 HB3 0.34 0.01 0.03 -0.04 2.02 2.36 1s56A1 GLN 41 HG2 0.14 -0.06 -0.01 -0.04 2.40 2.42 1s56A1 GLN 41 HG3 0.20 0.01 0.00 -0.04 2.39 2.56 1s56A1 GLN 41 HE21 0.09 0.02 -0.02 -0.04 6.97 7.02 1s56A1 GLN 41 HE22 0.10 -0.03 -0.09 -0.04 7.69 7.62 1s56A1 LEU 42 H 0.18 0.23 -0.26 -0.55 8.37 7.97 1s56A1 LEU 42 HA 0.49 0.21 0.92 -0.75 4.35 5.21 1s56A1 LEU 42 HB2 0.20 0.21 0.03 -0.04 1.64 2.04 1s56A1 LEU 42 HB3 0.25 -0.01 0.03 -0.04 1.64 1.87 1s56A1 LEU 42 HG 0.23 -0.20 -0.32 -0.04 1.64 1.30 1s56A1 LEU 42 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.99 1s56A1 LEU 42 HD23 0.14 0.03 -0.06 -0.04 0.89 0.96 1s56A1 SER 43 H 0.15 0.31 0.07 -0.55 8.46 8.43 1s56A1 SER 43 HA 0.21 0.06 0.25 -0.75 4.49 4.26 1s56A1 SER 43 HB2 0.07 0.20 0.05 -0.04 3.95 4.22 1s56A1 SER 43 HB3 0.07 -0.03 0.13 -0.04 3.93 4.06 1s56A1 ALA 44 H 0.02 0.14 -0.15 -0.55 8.40 7.87 1s56A1 ALA 44 HA -0.03 0.01 0.26 -0.75 4.34 3.83 1s56A1 ALA 44 HB3 -0.18 0.02 -0.01 -0.04 1.41 1.20 1s56A1 PHE 45 H -0.05 0.26 -0.46 -0.55 8.34 7.55 1s56A1 PHE 45 HA -0.21 0.02 0.39 -0.75 4.62 4.06 1s56A1 PHE 45 HB2 -0.53 0.26 0.11 -0.04 3.15 2.95 1s56A1 PHE 45 HB3 -0.74 -0.05 0.00 -0.04 3.06 2.23 1s56A1 PHE 45 HD2 -0.18 0.05 0.10 -0.04 7.28 7.20 1s56A1 PHE 45 HE2 -0.33 0.20 -0.00 -0.04 7.38 7.21 1s56A1 PHE 45 HZ -0.83 -0.02 0.03 -0.04 7.32 6.46 1s56A1 PHE 46 H 0.15 0.90 -0.13 -0.55 8.34 8.70 1s56A1 PHE 46 HA 0.05 0.11 0.65 -0.75 4.62 4.68 1s56A1 PHE 46 HB2 0.03 0.09 0.06 -0.04 3.15 3.29 1s56A1 PHE 46 HB3 0.01 -0.11 0.12 -0.04 3.06 3.04 1s56A1 PHE 46 HD2 0.06 0.06 -0.09 -0.04 7.28 7.28 1s56A1 PHE 46 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.30 1s56A1 PHE 46 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.25 1s56A1 SER 47 H 0.03 0.58 -0.38 -0.55 8.46 8.14 1s56A1 SER 47 HA 0.05 0.03 0.46 -0.75 4.49 4.27 1s56A1 SER 47 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1s56A1 SER 47 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 1s56A1 GLY 48 H 0.02 0.21 -0.15 -0.55 8.43 7.96 1s56A1 GLY 48 HA2 0.01 0.16 0.68 -0.51 4.01 4.35 1s56A1 GLY 48 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1s56A1 THR 49 H 0.04 0.45 -0.46 -0.55 8.28 7.77 1s56A1 THR 49 HA 0.03 0.14 0.90 -0.75 4.39 4.71 1s56A1 THR 49 HB 0.15 0.19 -0.05 -0.04 4.32 4.57 1s56A1 THR 49 HG23 0.07 -0.05 -0.36 -0.04 1.22 0.83 1s56A1 ASN 50 H 0.01 0.21 0.10 -0.55 8.53 8.31 1s56A1 ASN 50 HA -0.01 0.13 0.75 -0.75 4.76 4.88 1s56A1 ASN 50 HB2 -0.00 0.11 0.13 -0.04 2.88 3.07 1s56A1 ASN 50 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 1s56A1 ASN 50 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1s56A1 ASN 50 HD22 -0.00 0.08 0.04 -0.04 7.74 7.82 1s56A1 MET 51 H -0.05 0.36 0.14 -0.55 8.47 8.37 1s56A1 MET 51 HA -0.17 0.08 0.28 -0.75 4.52 3.95 1s56A1 MET 51 HB2 -0.09 -0.03 0.14 -0.04 2.15 2.13 1s56A1 MET 51 HB3 -0.21 0.01 0.00 -0.04 2.03 1.79 1s56A1 MET 51 HG2 -0.06 0.18 0.11 -0.04 2.63 2.82 1s56A1 MET 51 HG3 -0.11 0.04 0.05 -0.04 2.56 2.50 1s56A1 MET 51 HE3 -0.63 -0.02 -0.00 -0.04 2.10 1.40 1s56A1 SER 52 H -0.05 0.15 -0.05 -0.55 8.46 7.96 1s56A1 SER 52 HA -0.04 0.09 0.44 -0.75 4.49 4.22 1s56A1 SER 52 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.87 1s56A1 SER 52 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1s56A1 ARG 53 H -0.03 0.11 -0.35 -0.55 8.46 7.64 1s56A1 ARG 53 HA 0.00 0.08 0.53 -0.75 4.34 4.20 1s56A1 ARG 53 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 1s56A1 ARG 53 HB3 -0.01 0.19 0.11 -0.04 1.80 2.05 1s56A1 ARG 53 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 1s56A1 ARG 53 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 1s56A1 ARG 53 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1s56A1 ARG 53 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1s56A1 LEU 54 H -0.06 0.35 -0.14 -0.55 8.37 7.98 1s56A1 LEU 54 HA 0.03 0.04 0.43 -0.75 4.35 4.09 1s56A1 LEU 54 HB2 -0.02 0.03 0.03 -0.04 1.64 1.63 1s56A1 LEU 54 HB3 -0.21 0.06 0.18 -0.04 1.64 1.63 1s56A1 LEU 54 HG -0.18 -0.01 -0.30 -0.04 1.64 1.10 1s56A1 LEU 54 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1s56A1 LEU 54 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.75 1s56A1 LYS 55 H -0.17 0.86 0.13 -0.55 8.42 8.69 1s56A1 LYS 55 HA 0.10 0.01 0.40 -0.75 4.32 4.08 1s56A1 LYS 55 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1s56A1 LYS 55 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.74 1s56A1 LYS 55 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.40 1s56A1 LYS 55 HG3 -0.39 0.06 0.03 -0.04 1.46 1.12 1s56A1 LYS 55 HD2 -0.10 -0.10 -0.27 -0.04 1.69 1.19 1s56A1 LYS 55 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 1s56A1 LYS 55 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1s56A1 LYS 55 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 1s56A1 GLY 56 H 0.03 0.37 -0.54 -0.55 8.43 7.74 1s56A1 GLY 56 HA2 0.09 0.01 0.45 -0.51 4.01 4.05 1s56A1 GLY 56 HA3 0.06 0.11 0.28 -0.51 4.01 3.95 1s56A1 LYS 57 H 0.08 0.54 0.01 -0.55 8.42 8.50 1s56A1 LYS 57 HA 0.16 -0.01 0.49 -0.75 4.32 4.20 1s56A1 LYS 57 HB2 0.10 0.13 0.26 -0.04 1.87 2.32 1s56A1 LYS 57 HB3 0.21 -0.04 -0.02 -0.04 1.79 1.90 1s56A1 LYS 57 HG2 0.03 -0.02 0.02 -0.04 1.46 1.46 1s56A1 LYS 57 HG3 -0.00 -0.11 -0.01 -0.04 1.46 1.29 1s56A1 LYS 57 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 1s56A1 LYS 57 HD3 0.02 0.11 0.04 -0.04 1.68 1.81 1s56A1 LYS 57 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1s56A1 LYS 57 HE3 -0.10 0.00 -0.29 -0.04 2.99 2.56 1s56A1 GLN 58 H 0.20 0.51 -0.35 -0.55 8.47 8.29 1s56A1 GLN 58 HA 0.28 0.04 0.46 -0.75 4.36 4.38 1s56A1 GLN 58 HB2 0.35 0.03 -0.03 -0.04 2.15 2.46 1s56A1 GLN 58 HB3 0.39 0.07 0.07 -0.04 2.02 2.51 1s56A1 GLN 58 HG2 0.53 0.01 -0.07 -0.04 2.40 2.83 1s56A1 GLN 58 HG3 0.49 -0.04 -0.15 -0.04 2.39 2.65 1s56A1 GLN 58 HE21 0.11 0.02 -0.06 -0.04 6.97 7.00 1s56A1 GLN 58 HE22 0.45 0.01 -0.07 -0.04 7.69 8.03 1s56A1 VAL 59 H 0.21 0.63 -0.01 -0.55 8.24 8.52 1s56A1 VAL 59 HA 0.17 0.01 0.44 -0.75 4.13 3.99 1s56A1 VAL 59 HB 0.13 0.19 0.20 -0.04 2.12 2.60 1s56A1 VAL 59 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1s56A1 VAL 59 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1s56A1 GLU 60 H 0.22 0.35 -0.46 -0.55 8.60 8.17 1s56A1 GLU 60 HA 0.17 0.03 0.30 -0.75 4.29 4.04 1s56A1 GLU 60 HB2 0.33 0.16 0.12 -0.04 2.09 2.67 1s56A1 GLU 60 HB3 0.28 -0.03 -0.02 -0.04 1.99 2.18 1s56A1 GLU 60 HG2 0.14 0.03 0.01 -0.04 2.34 2.48 1s56A1 GLU 60 HG3 0.16 0.10 0.05 -0.04 2.34 2.61 1s56A1 PHE 61 H 0.32 0.28 -0.23 -0.55 8.34 8.15 1s56A1 PHE 61 HA -0.25 0.06 0.39 -0.75 4.62 4.07 1s56A1 PHE 61 HB2 -0.37 0.07 0.12 -0.04 3.15 2.92 1s56A1 PHE 61 HB3 -0.19 0.03 0.15 -0.04 3.06 3.00 1s56A1 PHE 61 HD2 -1.17 0.00 -0.17 -0.04 7.28 5.91 1s56A1 PHE 61 HE2 -0.37 -0.01 -0.04 -0.04 7.38 6.93 1s56A1 PHE 61 HZ -0.20 -0.00 -0.01 -0.04 7.32 7.07 1s56A1 PHE 62 H 0.30 0.63 0.00 -0.55 8.34 8.71 1s56A1 PHE 62 HA 0.03 0.06 0.41 -0.75 4.62 4.37 1s56A1 PHE 62 HB2 0.06 0.16 0.11 -0.04 3.15 3.43 1s56A1 PHE 62 HB3 0.01 -0.02 -0.11 -0.04 3.06 2.90 1s56A1 PHE 62 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 1s56A1 PHE 62 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.14 1s56A1 PHE 62 HZ -0.20 -0.01 -0.07 -0.04 7.32 7.00 1s56A1 ALA 63 H 0.18 0.50 -0.30 -0.55 8.40 8.24 1s56A1 ALA 63 HA 0.21 -0.05 0.32 -0.75 4.34 4.07 1s56A1 ALA 63 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 1s56A1 ALA 64 H -0.07 0.51 -0.37 -0.55 8.40 7.93 1s56A1 ALA 64 HA -0.15 0.11 0.32 -0.75 4.34 3.87 1s56A1 ALA 64 HB3 -0.20 0.04 0.13 -0.04 1.41 1.34 1s56A1 ALA 65 H -0.30 0.59 -0.18 -0.55 8.40 7.95 1s56A1 ALA 65 HA -0.25 0.02 0.37 -0.75 4.34 3.72 1s56A1 ALA 65 HB3 -0.34 -0.01 0.09 -0.04 1.41 1.11 1s56A1 LEU 66 H -0.01 0.48 -0.38 -0.55 8.37 7.90 1s56A1 LEU 66 HA 0.04 0.16 0.72 -0.75 4.35 4.51 1s56A1 LEU 66 HB2 0.17 0.04 0.05 -0.04 1.64 1.85 1s56A1 LEU 66 HB3 0.11 -0.23 0.06 -0.04 1.64 1.54 1s56A1 LEU 66 HG 0.20 0.31 -0.02 -0.04 1.64 2.08 1s56A1 LEU 66 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 1s56A1 LEU 66 HD23 0.12 0.01 -0.13 -0.04 0.89 0.84 1s56A1 GLY 67 H -0.08 0.46 -0.18 -0.55 8.43 8.09 1s56A1 GLY 67 HA2 -0.05 0.11 0.26 -0.51 4.01 3.82 1s56A1 GLY 67 HA3 0.01 -0.03 0.81 -0.51 4.01 4.30 1s56A1 GLY 68 H -0.34 0.46 0.08 -0.55 8.43 8.09 1s56A1 GLY 68 HA2 -1.05 0.01 0.37 -0.51 4.01 2.84 1s56A1 GLY 68 HA3 -1.18 -0.06 0.23 -0.51 4.01 2.48 1s56A1 PRO 69 HA -0.09 0.19 0.54 -0.51 4.44 4.57 1s56A1 PRO 69 HB2 -0.03 0.01 0.09 -0.04 2.28 2.31 1s56A1 PRO 69 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 1s56A1 PRO 69 HG2 -0.02 -0.00 -0.04 -0.04 2.03 1.93 1s56A1 PRO 69 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1s56A1 PRO 69 HD2 -0.33 -0.00 0.16 -0.04 3.68 3.46 1s56A1 PRO 69 HD3 -0.22 0.12 0.18 -0.04 3.65 3.69 1s56A1 GLU 70 H -0.15 -0.02 -0.45 -0.55 8.60 7.43 1s56A1 GLU 70 HA -0.01 0.16 0.55 -0.75 4.29 4.23 1s56A1 GLU 70 HB2 0.05 0.11 -0.03 -0.04 2.09 2.18 1s56A1 GLU 70 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.92 1s56A1 GLU 70 HG2 -0.10 -0.02 -0.11 -0.04 2.34 2.08 1s56A1 GLU 70 HG3 0.08 0.05 -0.09 -0.04 2.34 2.34 1s56A1 PRO 71 HA 0.03 0.11 0.60 -0.51 4.44 4.67 1s56A1 PRO 71 HB2 0.02 0.03 -0.15 -0.04 2.28 2.15 1s56A1 PRO 71 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1s56A1 PRO 71 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1s56A1 PRO 71 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1s56A1 PRO 71 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1s56A1 PRO 71 HD3 0.00 0.13 0.27 -0.04 3.65 4.00 1s56A1 TYR 72 H 0.15 0.17 0.15 -0.55 8.29 8.20 1s56A1 TYR 72 HA 0.06 0.05 0.65 -0.75 4.56 4.56 1s56A1 TYR 72 HB2 -0.00 0.09 0.02 -0.04 3.06 3.13 1s56A1 TYR 72 HB3 0.02 0.02 0.14 -0.04 2.98 3.12 1s56A1 TYR 72 HD2 0.14 0.02 -0.07 -0.04 7.15 7.20 1s56A1 TYR 72 HE2 0.15 0.14 -0.16 -0.04 6.85 6.95 1s56A1 THR 73 H -0.17 0.16 0.06 -0.55 8.28 7.79 1s56A1 THR 73 HA -0.16 0.24 0.85 -0.75 4.39 4.56 1s56A1 THR 73 HB -0.07 0.00 0.12 -0.04 4.32 4.34 1s56A1 THR 73 HG23 -0.01 0.04 -0.21 -0.04 1.22 0.99 1s56A1 GLY 74 H -1.49 0.09 -0.29 -0.55 8.43 6.20 1s56A1 GLY 74 HA2 -0.25 0.19 0.83 -0.51 4.01 4.26 1s56A1 GLY 74 HA3 -0.61 0.01 0.29 -0.51 4.01 3.19 1s56A1 ALA 75 H -0.01 0.07 0.12 -0.55 8.40 8.04 1s56A1 ALA 75 HA 0.03 0.13 0.56 -0.75 4.34 4.30 1s56A1 ALA 75 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1s56A1 PRO 76 HA 0.20 0.13 0.54 -0.51 4.44 4.80 1s56A1 PRO 76 HB2 0.07 -0.14 0.03 -0.04 2.28 2.20 1s56A1 PRO 76 HB3 0.09 0.06 0.14 -0.04 2.02 2.26 1s56A1 PRO 76 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1s56A1 PRO 76 HG3 0.08 0.12 0.08 -0.04 2.03 2.27 1s56A1 PRO 76 HD2 0.05 0.06 0.20 -0.04 3.68 3.95 1s56A1 PRO 76 HD3 0.05 0.19 0.23 -0.04 3.65 4.08 1s56A1 MET 77 H 0.10 0.14 0.15 -0.55 8.47 8.31 1s56A1 MET 77 HA 0.14 0.13 0.26 -0.75 4.52 4.29 1s56A1 MET 77 HB2 0.03 -0.06 0.14 -0.04 2.15 2.22 1s56A1 MET 77 HB3 -0.03 0.09 -0.05 -0.04 2.03 2.01 1s56A1 MET 77 HG2 -0.04 -0.02 0.06 -0.04 2.63 2.58 1s56A1 MET 77 HG3 -0.09 0.03 0.02 -0.04 2.56 2.49 1s56A1 MET 77 HE3 -0.17 -0.01 -0.13 -0.04 2.10 1.75 1s56A1 LYS 78 H 0.07 0.01 -0.02 -0.55 8.42 7.93 1s56A1 LYS 78 HA 0.06 0.43 0.45 -0.75 4.32 4.51 1s56A1 LYS 78 HB2 0.03 -0.03 0.13 -0.04 1.87 1.97 1s56A1 LYS 78 HB3 0.04 -0.09 0.09 -0.04 1.79 1.79 1s56A1 LYS 78 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1s56A1 LYS 78 HG3 0.03 0.10 0.07 -0.04 1.46 1.62 1s56A1 LYS 78 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1s56A1 LYS 78 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1s56A1 LYS 78 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 1s56A1 LYS 78 HE3 0.02 0.02 -0.07 -0.04 2.99 2.93 1s56A1 GLN 79 H 0.06 -0.00 -0.30 -0.55 8.47 7.67 1s56A1 GLN 79 HA 0.03 0.06 0.28 -0.75 4.36 3.98 1s56A1 GLN 79 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 1s56A1 GLN 79 HB3 0.02 0.05 -0.06 -0.04 2.02 1.99 1s56A1 GLN 79 HG2 0.02 0.02 0.01 -0.04 2.40 2.42 1s56A1 GLN 79 HG3 0.03 0.01 0.01 -0.04 2.39 2.39 1s56A1 GLN 79 HE21 0.03 -0.01 0.03 -0.04 6.97 6.99 1s56A1 GLN 79 HE22 0.03 0.03 0.03 -0.04 7.69 7.73 1s56A1 VAL 80 H 0.02 0.38 -0.12 -0.55 8.24 7.97 1s56A1 VAL 80 HA -0.06 0.01 0.32 -0.75 4.13 3.64 1s56A1 VAL 80 HB -0.06 -0.09 0.05 -0.04 2.12 1.97 1s56A1 VAL 80 HG13 -0.09 0.13 -0.01 -0.04 0.97 0.96 1s56A1 VAL 80 HG23 -0.33 -0.01 -0.11 -0.04 0.95 0.46 1s56A1 HIS 81 H 0.09 0.32 -0.39 -0.55 8.41 7.87 1s56A1 HIS 81 HA 0.01 0.08 0.63 -0.75 4.63 4.59 1s56A1 HIS 81 HB2 0.01 0.25 0.14 -0.04 3.26 3.62 1s56A1 HIS 81 HB3 0.00 0.05 0.16 -0.04 3.20 3.37 1s56A1 HIS 81 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1s56A1 HIS 81 HE1 -0.08 -0.07 -0.07 -0.04 7.75 7.49 1s56A1 GLN 82 H 0.07 0.42 0.02 -0.55 8.47 8.43 1s56A1 GLN 82 HA 0.06 -0.03 0.47 -0.75 4.36 4.10 1s56A1 GLN 82 HB2 0.03 -0.12 0.05 -0.04 2.15 2.07 1s56A1 GLN 82 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 1s56A1 GLN 82 HG2 0.03 0.36 0.27 -0.04 2.40 3.02 1s56A1 GLN 82 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 1s56A1 GLN 82 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1s56A1 GLN 82 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1s56A1 GLY 83 H 0.05 0.09 0.23 -0.55 8.43 8.26 1s56A1 GLY 83 HA2 0.03 -0.06 0.37 -0.51 4.01 3.85 1s56A1 GLY 83 HA3 0.02 0.17 0.49 -0.51 4.01 4.18 1s56A1 ARG 84 H 0.06 0.49 -0.17 -0.55 8.46 8.29 1s56A1 ARG 84 HA 0.05 0.15 0.58 -0.75 4.34 4.37 1s56A1 ARG 84 HB2 0.09 0.14 0.14 -0.04 1.90 2.23 1s56A1 ARG 84 HB3 0.15 -0.07 0.15 -0.04 1.80 2.00 1s56A1 ARG 84 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.52 1s56A1 ARG 84 HG3 0.02 0.18 -0.13 -0.04 1.67 1.70 1s56A1 ARG 84 HD2 -0.03 -0.06 0.05 -0.04 3.22 3.14 1s56A1 ARG 84 HD3 0.01 -0.06 0.05 -0.04 3.22 3.19 1s56A1 GLY 85 H 0.08 -0.01 -0.38 -0.55 8.43 7.57 1s56A1 GLY 85 HA2 0.10 -0.03 0.22 -0.51 4.01 3.79 1s56A1 GLY 85 HA3 0.11 0.09 0.35 -0.51 4.01 4.05 1s56A1 ILE 86 H 0.11 0.12 -0.24 -0.55 8.25 7.69 1s56A1 ILE 86 HA 0.06 0.05 0.68 -0.75 4.18 4.22 1s56A1 ILE 86 HB 0.04 0.25 0.16 -0.04 1.89 2.31 1s56A1 ILE 86 HG12 -0.72 -0.04 -0.03 -0.04 1.49 0.66 1s56A1 ILE 86 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 1s56A1 ILE 86 HG23 -0.01 -0.05 -0.20 -0.04 0.93 0.62 1s56A1 ILE 86 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1s56A1 THR 87 H 0.71 0.12 0.22 -0.55 8.28 8.78 1s56A1 THR 87 HA 0.12 0.28 1.04 -0.75 4.39 5.07 1s56A1 THR 87 HB 0.08 -0.07 0.23 -0.04 4.32 4.52 1s56A1 THR 87 HG23 0.18 0.09 -0.04 -0.04 1.22 1.41 1s56A1 MET 88 H 0.06 0.25 0.18 -0.55 8.47 8.42 1s56A1 MET 88 HA 0.09 0.12 0.43 -0.75 4.52 4.40 1s56A1 MET 88 HB2 0.00 0.09 0.13 -0.04 2.15 2.33 1s56A1 MET 88 HB3 0.04 -0.02 0.09 -0.04 2.03 2.10 1s56A1 MET 88 HG2 -0.00 0.05 -0.03 -0.04 2.63 2.61 1s56A1 MET 88 HG3 0.05 -0.02 -0.12 -0.04 2.56 2.42 1s56A1 MET 88 HE3 -0.05 0.02 -0.04 -0.04 2.10 1.98 1s56A1 HIS 89 H 0.10 0.12 -0.04 -0.55 8.41 8.04 1s56A1 HIS 89 HA -0.02 0.09 0.45 -0.75 4.63 4.39 1s56A1 HIS 89 HB2 -0.08 0.05 0.10 -0.04 3.26 3.29 1s56A1 HIS 89 HB3 -0.23 -0.05 0.08 -0.04 3.20 2.96 1s56A1 HIS 89 HD2 -0.60 0.02 -0.12 -0.04 6.97 6.23 1s56A1 HIS 89 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1s56A1 HIS 90 H -0.05 0.03 -0.35 -0.55 8.41 7.50 1s56A1 HIS 90 HA -0.10 0.04 0.38 -0.75 4.63 4.20 1s56A1 HIS 90 HB2 -0.01 0.12 0.15 -0.04 3.26 3.49 1s56A1 HIS 90 HB3 -0.18 0.06 0.01 -0.04 3.20 3.05 1s56A1 HIS 90 HD2 0.26 0.02 -0.02 -0.04 6.97 7.19 1s56A1 HIS 90 HE1 0.24 0.08 0.10 -0.04 7.75 8.13 1s56A1 PHE 91 H 0.21 0.51 -0.03 -0.55 8.34 8.48 1s56A1 PHE 91 HA -0.02 0.05 0.34 -0.75 4.62 4.24 1s56A1 PHE 91 HB2 -0.02 0.04 -0.00 -0.04 3.15 3.13 1s56A1 PHE 91 HB3 -0.02 0.04 0.14 -0.04 3.06 3.19 1s56A1 PHE 91 HD2 -0.05 0.02 -0.18 -0.04 7.28 7.03 1s56A1 PHE 91 HE2 -0.05 0.01 -0.15 -0.04 7.38 7.16 1s56A1 PHE 91 HZ -0.02 0.12 -0.27 -0.04 7.32 7.11 1s56A1 SER 92 H 0.11 0.62 -0.22 -0.55 8.46 8.42 1s56A1 SER 92 HA 0.03 0.02 0.35 -0.75 4.49 4.15 1s56A1 SER 92 HB2 -0.05 0.12 0.13 -0.04 3.95 4.11 1s56A1 SER 92 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.83 1s56A1 LEU 93 H -0.15 0.50 -0.04 -0.55 8.37 8.14 1s56A1 LEU 93 HA -0.19 0.02 0.51 -0.75 4.35 3.94 1s56A1 LEU 93 HB2 -0.06 0.13 0.11 -0.04 1.64 1.77 1s56A1 LEU 93 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 1s56A1 LEU 93 HG -0.39 0.18 0.10 -0.04 1.64 1.49 1s56A1 LEU 93 HD13 -0.27 -0.03 -0.07 -0.04 0.93 0.51 1s56A1 LEU 93 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 1s56A1 VAL 94 H -0.07 0.52 -0.30 -0.55 8.24 7.84 1s56A1 VAL 94 HA 0.19 0.01 0.48 -0.75 4.13 4.05 1s56A1 VAL 94 HB -0.15 0.22 0.16 -0.04 2.12 2.31 1s56A1 VAL 94 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 1s56A1 VAL 94 HG23 0.07 -0.00 -0.00 -0.04 0.95 0.97 1s56A1 ALA 95 H -0.22 0.49 -0.11 -0.55 8.40 8.01 1s56A1 ALA 95 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 1s56A1 ALA 95 HB3 -0.18 0.03 0.10 -0.04 1.41 1.31 1s56A1 GLY 96 H -0.16 0.27 -0.71 -0.55 8.43 7.28 1s56A1 GLY 96 HA2 -0.10 0.03 0.53 -0.51 4.01 3.95 1s56A1 GLY 96 HA3 -0.22 0.07 0.31 -0.51 4.01 3.65 1s56A1 HIS 97 H -0.36 0.50 0.05 -0.55 8.41 8.06 1s56A1 HIS 97 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 1s56A1 HIS 97 HB2 0.08 0.08 0.10 -0.04 3.26 3.49 1s56A1 HIS 97 HB3 -0.01 0.00 0.04 -0.04 3.20 3.19 1s56A1 HIS 97 HD2 -0.04 -0.06 -0.06 -0.04 6.97 6.76 1s56A1 HIS 97 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.64 1s56A1 LEU 98 H 0.19 0.57 -0.22 -0.55 8.37 8.36 1s56A1 LEU 98 HA -0.22 0.00 0.40 -0.75 4.35 3.78 1s56A1 LEU 98 HB2 -0.16 0.18 0.08 -0.04 1.64 1.69 1s56A1 LEU 98 HB3 -0.17 0.08 -0.03 -0.04 1.64 1.48 1s56A1 LEU 98 HG -0.71 0.01 -0.05 -0.04 1.64 0.84 1s56A1 LEU 98 HD13 -0.31 -0.00 -0.12 -0.04 0.93 0.46 1s56A1 LEU 98 HD23 -0.85 -0.02 -0.02 -0.04 0.89 -0.05 1s56A1 ALA 99 H -0.06 0.42 -0.33 -0.55 8.40 7.89 1s56A1 ALA 99 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 1s56A1 ALA 99 HB3 -0.05 0.04 0.11 -0.04 1.41 1.48 1s56A1 ASP 100 H -0.01 0.69 -0.02 -0.55 8.40 8.52 1s56A1 ASP 100 HA -0.01 0.01 0.45 -0.75 4.63 4.33 1s56A1 ASP 100 HB2 0.06 0.08 0.12 -0.04 2.71 2.93 1s56A1 ASP 100 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 1s56A1 ALA 101 H 0.02 0.64 -0.28 -0.55 8.40 8.24 1s56A1 ALA 101 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 1s56A1 ALA 101 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1s56A1 LEU 102 H -0.07 0.52 -0.13 -0.55 8.37 8.14 1s56A1 LEU 102 HA -0.08 0.03 0.41 -0.75 4.35 3.95 1s56A1 LEU 102 HB2 -0.08 0.08 0.19 -0.04 1.64 1.79 1s56A1 LEU 102 HB3 -0.07 -0.04 -0.05 -0.04 1.64 1.44 1s56A1 LEU 102 HG -0.19 0.06 0.01 -0.04 1.64 1.47 1s56A1 LEU 102 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.61 1s56A1 LEU 102 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 1s56A1 THR 103 H -0.04 0.69 -0.09 -0.55 8.28 8.30 1s56A1 THR 103 HA -0.03 0.11 0.45 -0.75 4.39 4.16 1s56A1 THR 103 HB -0.02 0.12 0.21 -0.04 4.32 4.59 1s56A1 THR 103 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1s56A1 ALA 104 H -0.02 0.66 -0.16 -0.55 8.40 8.34 1s56A1 ALA 104 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1s56A1 ALA 104 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1s56A1 ALA 105 H -0.03 0.39 -0.38 -0.55 8.40 7.84 1s56A1 ALA 105 HA -0.02 0.04 0.61 -0.75 4.34 4.22 1s56A1 ALA 105 HB3 -0.04 -0.00 0.14 -0.04 1.41 1.47 1s56A1 GLY 106 H -0.02 0.50 -0.65 -0.55 8.43 7.71 1s56A1 GLY 106 HA2 -0.02 0.02 0.26 -0.51 4.01 3.77 1s56A1 GLY 106 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.82 1s56A1 VAL 107 H -0.03 0.46 -0.17 -0.55 8.24 7.94 1s56A1 VAL 107 HA -0.03 0.12 0.54 -0.75 4.13 4.00 1s56A1 VAL 107 HB -0.05 0.01 -0.05 -0.04 2.12 1.99 1s56A1 VAL 107 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1s56A1 VAL 107 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 1s56A1 PRO 108 HA -0.02 0.09 0.43 -0.51 4.44 4.43 1s56A1 PRO 108 HB2 -0.01 -0.18 0.05 -0.04 2.28 2.09 1s56A1 PRO 108 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1s56A1 PRO 108 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1s56A1 PRO 108 HG3 -0.02 0.11 0.14 -0.04 2.03 2.22 1s56A1 PRO 108 HD2 -0.02 0.05 0.22 -0.04 3.68 3.88 1s56A1 PRO 108 HD3 -0.02 0.41 0.36 -0.04 3.65 4.36 1s56A1 SER 109 H -0.01 0.19 0.19 -0.55 8.46 8.28 1s56A1 SER 109 HA -0.02 0.13 0.29 -0.75 4.49 4.14 1s56A1 SER 109 HB2 -0.01 0.04 0.10 -0.04 3.95 4.03 1s56A1 SER 109 HB3 -0.01 0.07 0.16 -0.04 3.93 4.10 1s56A1 GLU 110 H -0.01 0.10 -0.16 -0.55 8.60 7.98 1s56A1 GLU 110 HA -0.01 0.10 0.38 -0.75 4.29 4.02 1s56A1 GLU 110 HB2 -0.01 0.01 0.07 -0.04 2.09 2.13 1s56A1 GLU 110 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 1s56A1 GLU 110 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 1s56A1 GLU 110 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1s56A1 THR 111 H -0.01 0.15 -0.37 -0.55 8.28 7.50 1s56A1 THR 111 HA -0.01 0.09 0.56 -0.75 4.39 4.28 1s56A1 THR 111 HB -0.02 0.17 -0.01 -0.04 4.32 4.41 1s56A1 THR 111 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 1s56A1 ILE 112 H -0.02 0.52 -0.09 -0.55 8.25 8.11 1s56A1 ILE 112 HA -0.04 0.05 0.46 -0.75 4.18 3.89 1s56A1 ILE 112 HB -0.02 -0.00 0.15 -0.04 1.89 1.97 1s56A1 ILE 112 HG12 -0.05 -0.07 -0.05 -0.04 1.49 1.27 1s56A1 ILE 112 HG13 -0.04 0.14 -0.21 -0.04 1.21 1.07 1s56A1 ILE 112 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1s56A1 ILE 112 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1s56A1 THR 113 H -0.01 0.74 -0.13 -0.55 8.28 8.34 1s56A1 THR 113 HA -0.00 -0.02 0.32 -0.75 4.39 3.93 1s56A1 THR 113 HB -0.01 0.17 0.19 -0.04 4.32 4.63 1s56A1 THR 113 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1s56A1 GLU 114 H -0.00 0.22 -0.61 -0.55 8.60 7.65 1s56A1 GLU 114 HA 0.01 0.04 0.55 -0.75 4.29 4.13 1s56A1 GLU 114 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1s56A1 GLU 114 HB3 0.00 0.04 0.23 -0.04 1.99 2.22 1s56A1 GLU 114 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 1s56A1 GLU 114 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.25 1s56A1 ILE 115 H 0.00 0.60 -0.05 -0.55 8.25 8.25 1s56A1 ILE 115 HA 0.05 0.06 0.54 -0.75 4.18 4.07 1s56A1 ILE 115 HB -0.02 0.15 0.17 -0.04 1.89 2.14 1s56A1 ILE 115 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 1s56A1 ILE 115 HG13 0.00 0.03 0.04 -0.04 1.21 1.24 1s56A1 ILE 115 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1s56A1 ILE 115 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1s56A1 LEU 116 H 0.01 0.47 -0.23 -0.55 8.37 8.08 1s56A1 LEU 116 HA 0.05 0.03 0.40 -0.75 4.35 4.07 1s56A1 LEU 116 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1s56A1 LEU 116 HB3 0.03 -0.05 0.01 -0.04 1.64 1.60 1s56A1 LEU 116 HG -0.02 0.14 -0.04 -0.04 1.64 1.69 1s56A1 LEU 116 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1s56A1 LEU 116 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1s56A1 GLY 117 H 0.03 0.41 -0.27 -0.55 8.43 8.05 1s56A1 GLY 117 HA2 0.04 -0.01 0.40 -0.51 4.01 3.93 1s56A1 GLY 117 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1s56A1 VAL 118 H 0.05 0.22 -0.75 -0.55 8.24 7.22 1s56A1 VAL 118 HA 0.03 0.13 0.82 -0.75 4.13 4.35 1s56A1 VAL 118 HB 0.07 0.08 0.09 -0.04 2.12 2.32 1s56A1 VAL 118 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 1s56A1 VAL 118 HG23 0.03 0.13 0.05 -0.04 0.95 1.12 1s56A1 ILE 119 H 0.09 0.31 -0.07 -0.55 8.25 8.03 1s56A1 ILE 119 HA 0.10 0.07 0.60 -0.75 4.18 4.20 1s56A1 ILE 119 HB 0.14 0.13 0.20 -0.04 1.89 2.32 1s56A1 ILE 119 HG12 0.38 -0.05 -0.04 -0.04 1.49 1.75 1s56A1 ILE 119 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.14 1s56A1 ILE 119 HG23 0.17 -0.02 -0.21 -0.04 0.93 0.82 1s56A1 ILE 119 HD13 0.30 0.05 -0.10 -0.04 0.88 1.09 1s56A1 ALA 120 H 0.11 0.54 0.06 -0.55 8.40 8.56 1s56A1 ALA 120 HA 0.26 -0.03 0.23 -0.75 4.34 4.04 1s56A1 ALA 120 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 1s56A1 PRO 121 HA -0.05 0.01 0.42 -0.51 4.44 4.31 1s56A1 PRO 121 HB2 0.00 0.08 -0.08 -0.04 2.28 2.25 1s56A1 PRO 121 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 1s56A1 PRO 121 HG2 0.01 0.16 -0.02 -0.04 2.03 2.14 1s56A1 PRO 121 HG3 -0.00 -0.00 0.03 -0.04 2.03 2.02 1s56A1 PRO 121 HD2 0.04 0.08 -0.73 -0.04 3.68 3.04 1s56A1 PRO 121 HD3 0.03 0.10 -0.04 -0.04 3.65 3.69 1s56A1 LEU 122 H 0.03 0.48 -0.49 -0.55 8.37 7.85 1s56A1 LEU 122 HA -0.01 -0.03 0.30 -0.75 4.35 3.85 1s56A1 LEU 122 HB2 0.10 0.42 0.11 -0.04 1.64 2.22 1s56A1 LEU 122 HB3 0.01 -0.10 0.04 -0.04 1.64 1.55 1s56A1 LEU 122 HG 0.09 -0.10 0.04 -0.04 1.64 1.63 1s56A1 LEU 122 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 1s56A1 LEU 122 HD23 0.12 -0.00 0.06 -0.04 0.89 1.03 1s56A1 ALA 123 H -0.25 0.69 -0.53 -0.55 8.40 7.77 1s56A1 ALA 123 HA -0.57 0.01 0.36 -0.75 4.34 3.39 1s56A1 ALA 123 HB3 -1.00 -0.00 0.05 -0.04 1.41 0.42 1s56A1 VAL 124 H -0.15 0.46 -0.11 -0.55 8.24 7.89 1s56A1 VAL 124 HA -0.09 -0.00 0.30 -0.75 4.13 3.58 1s56A1 VAL 124 HB -0.06 0.07 0.10 -0.04 2.12 2.19 1s56A1 VAL 124 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 1s56A1 VAL 124 HG23 -0.07 0.00 0.07 -0.04 0.95 0.91 1s56A1 ASP 125 H -0.07 0.17 -0.49 -0.55 8.40 7.46 1s56A1 ASP 125 HA -0.01 0.09 0.57 -0.75 4.63 4.53 1s56A1 ASP 125 HB2 -0.02 0.15 0.05 -0.04 2.71 2.84 1s56A1 ASP 125 HB3 0.01 -0.11 -0.15 -0.04 2.70 2.40 1s56A1 VAL 126 H -0.10 0.25 -0.22 -0.55 8.24 7.62 1s56A1 VAL 126 HA -0.08 0.14 0.61 -0.75 4.13 4.06 1s56A1 VAL 126 HB 0.00 -0.06 0.06 -0.04 2.12 2.09 1s56A1 VAL 126 HG13 -0.14 -0.03 -0.12 -0.04 0.97 0.64 1s56A1 VAL 126 HG23 -0.22 0.08 -0.11 -0.04 0.95 0.67 1s56A1 THR 127 H -0.07 0.48 0.01 -0.55 8.28 8.15 1s56A1 THR 127 HA 0.04 0.30 0.61 -0.75 4.39 4.59 1s56A1 THR 127 HB 0.02 -0.06 0.11 -0.04 4.32 4.34 1s56A1 THR 127 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.82 1s56A1 SER 128 H 0.05 0.38 0.28 -0.55 8.46 8.63 1s56A1 SER 128 HA 0.02 0.16 0.82 -0.75 4.49 4.74 1s56A1 SER 128 HB2 0.04 -0.00 0.07 -0.04 3.95 4.01 1s56A1 SER 128 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 1s56A1 GLY 129 H 0.01 0.17 0.04 -0.55 8.43 8.11 1s56A1 GLY 129 HA2 0.01 0.09 0.28 -0.51 4.01 3.89 1s56A1 GLY 129 HA3 0.00 0.09 0.16 -0.51 4.01 3.75