============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 6 1.000 -13.543 34.296 24.014 -99.200 -91.000 HIS 9 0.900 -14.557 26.865 24.607 -99.200 -91.000 HIS 17 0.900 -3.322 23.289 6.314 -99.200 -91.000 PHE 24 1.000 4.241 31.477 7.601 -99.200 -91.000 HIS 27 0.900 9.143 31.574 12.353 -99.200 -91.000 TYR 59 0.840 -10.716 38.253 6.259 -99.200 -91.000 PHE 71 1.000 -13.393 37.173 18.770 -99.200 -91.000 PHE 86 1.000 0.716 38.967 16.232 -99.200 -91.000 TYR 90 0.840 7.148 36.916 4.622 -99.200 -91.000 PHE 112 1.000 9.336 23.954 -9.787 -99.200 -91.000 PHE 130 1.000 3.579 28.737 -0.234 -99.200 -91.000 TYR 170 0.840 4.922 41.440 0.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f1sA1 VAL 7 HA 0.02 -0.05 0.20 -0.75 4.13 3.54 2f1sA1 PRO 8 HA -0.00 -0.02 0.48 -0.51 4.44 4.39 2f1sA1 PRO 8 HB2 0.30 0.01 -0.04 -0.04 2.28 2.50 2f1sA1 PRO 8 HB3 0.26 -0.01 0.05 -0.04 2.02 2.28 2f1sA1 PRO 8 HG2 0.26 -0.01 -0.05 -0.04 2.03 2.19 2f1sA1 PRO 8 HG3 0.17 0.02 0.03 -0.04 2.03 2.20 2f1sA1 PRO 8 HD2 0.11 0.26 0.04 -0.04 3.68 4.05 2f1sA1 PRO 8 HD3 0.07 -0.08 0.14 -0.04 3.65 3.74 2f1sA1 SER 9 H 0.01 0.05 0.19 -0.55 8.46 8.16 2f1sA1 SER 9 HA 0.06 0.21 0.50 -0.75 4.49 4.51 2f1sA1 SER 9 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 2f1sA1 SER 9 HB3 0.02 0.10 0.17 -0.04 3.93 4.18 2f1sA1 LEU 10 H 0.07 0.20 0.17 -0.55 8.37 8.26 2f1sA1 LEU 10 HA 0.09 0.09 0.39 -0.75 4.35 4.16 2f1sA1 LEU 10 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 2f1sA1 LEU 10 HB3 0.05 0.03 0.07 -0.04 1.64 1.75 2f1sA1 LEU 10 HG 0.04 -0.07 -0.08 -0.04 1.64 1.49 2f1sA1 LEU 10 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2f1sA1 LEU 10 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2f1sA1 PRO 11 HA 0.06 0.07 0.43 -0.51 4.44 4.49 2f1sA1 PRO 11 HB2 0.07 0.03 -0.00 -0.04 2.28 2.34 2f1sA1 PRO 11 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 2f1sA1 PRO 11 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 2f1sA1 PRO 11 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 2f1sA1 PRO 11 HD2 0.07 0.05 0.00 -0.04 3.68 3.76 2f1sA1 PRO 11 HD3 0.05 0.10 0.15 -0.04 3.65 3.91 2f1sA1 PHE 12 H 0.22 0.14 -0.40 -0.55 8.34 7.75 2f1sA1 PHE 12 HA -0.00 0.07 0.37 -0.75 4.62 4.30 2f1sA1 PHE 12 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.15 2f1sA1 PHE 12 HB3 0.03 0.16 0.11 -0.04 3.06 3.32 2f1sA1 PHE 12 HD2 0.01 0.01 -0.06 -0.04 7.28 7.19 2f1sA1 PHE 12 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.29 2f1sA1 PHE 12 HZ -0.50 0.16 0.01 -0.04 7.32 6.95 2f1sA1 LEU 13 H 0.22 0.60 -0.08 -0.55 8.37 8.56 2f1sA1 LEU 13 HA -0.09 0.03 0.32 -0.75 4.35 3.85 2f1sA1 LEU 13 HB2 0.09 0.02 0.06 -0.04 1.64 1.78 2f1sA1 LEU 13 HB3 0.09 -0.06 -0.08 -0.04 1.64 1.55 2f1sA1 LEU 13 HG 0.26 0.42 -0.18 -0.04 1.64 2.11 2f1sA1 LEU 13 HD13 0.13 0.02 -0.15 -0.04 0.93 0.89 2f1sA1 LEU 13 HD23 0.33 -0.04 -0.11 -0.04 0.89 1.04 2f1sA1 ARG 14 H 0.05 0.76 -0.09 -0.55 8.46 8.62 2f1sA1 ARG 14 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 2f1sA1 ARG 14 HB2 0.05 0.15 0.12 -0.04 1.90 2.18 2f1sA1 ARG 14 HB3 0.03 -0.02 -0.10 -0.04 1.80 1.67 2f1sA1 ARG 14 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 2f1sA1 ARG 14 HG3 0.03 0.03 0.01 -0.04 1.67 1.70 2f1sA1 ARG 14 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2f1sA1 ARG 14 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2f1sA1 HIS 15 H 0.08 0.57 -0.18 -0.55 8.41 8.34 2f1sA1 HIS 15 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 2f1sA1 HIS 15 HB2 -0.03 0.01 0.13 -0.04 3.26 3.34 2f1sA1 HIS 15 HB3 -0.11 0.16 0.18 -0.04 3.20 3.39 2f1sA1 HIS 15 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2f1sA1 HIS 15 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 2f1sA1 LEU 16 H -0.12 0.44 -0.39 -0.55 8.37 7.75 2f1sA1 LEU 16 HA -0.18 -0.01 0.37 -0.75 4.35 3.78 2f1sA1 LEU 16 HB2 -0.43 0.01 0.08 -0.04 1.64 1.26 2f1sA1 LEU 16 HB3 -0.15 0.50 0.24 -0.04 1.64 2.18 2f1sA1 LEU 16 HG -0.04 -0.03 -0.27 -0.04 1.64 1.25 2f1sA1 LEU 16 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2f1sA1 LEU 16 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2f1sA1 LEU 17 H -0.06 0.35 -0.21 -0.55 8.37 7.91 2f1sA1 LEU 17 HA -0.03 -0.04 0.34 -0.75 4.35 3.87 2f1sA1 LEU 17 HB2 -0.02 0.32 0.18 -0.04 1.64 2.07 2f1sA1 LEU 17 HB3 -0.02 -0.09 -0.12 -0.04 1.64 1.38 2f1sA1 LEU 17 HG 0.01 0.12 -0.03 -0.04 1.64 1.69 2f1sA1 LEU 17 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2f1sA1 LEU 17 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.80 2f1sA1 GLU 18 H -0.10 0.43 -0.25 -0.55 8.60 8.13 2f1sA1 GLU 18 HA -0.05 -0.00 0.50 -0.75 4.29 3.98 2f1sA1 GLU 18 HB2 -0.10 -0.04 0.12 -0.04 2.09 2.03 2f1sA1 GLU 18 HB3 -0.21 0.21 0.04 -0.04 1.99 1.99 2f1sA1 GLU 18 HG2 -0.09 0.00 -0.06 -0.04 2.34 2.15 2f1sA1 GLU 18 HG3 -0.06 -0.05 0.10 -0.04 2.34 2.29 2f1sA1 GLU 19 H -0.10 0.46 -0.44 -0.55 8.60 7.97 2f1sA1 GLU 19 HA -0.07 0.11 0.68 -0.75 4.29 4.26 2f1sA1 GLU 19 HB2 -0.06 0.12 0.07 -0.04 2.09 2.18 2f1sA1 GLU 19 HB3 -0.05 -0.13 0.09 -0.04 1.99 1.86 2f1sA1 GLU 19 HG2 -0.17 0.12 0.03 -0.04 2.34 2.28 2f1sA1 GLU 19 HG3 -0.10 -0.08 0.03 -0.04 2.34 2.16 2f1sA1 LEU 20 H -0.03 0.49 -0.26 -0.55 8.37 8.02 2f1sA1 LEU 20 HA -0.01 0.02 0.70 -0.75 4.35 4.31 2f1sA1 LEU 20 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 2f1sA1 LEU 20 HB3 0.00 -0.14 -0.00 -0.04 1.64 1.46 2f1sA1 LEU 20 HG -0.01 0.06 0.01 -0.04 1.64 1.66 2f1sA1 LEU 20 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2f1sA1 LEU 20 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 2f1sA1 ASP 21 H 0.01 0.03 0.18 -0.55 8.40 8.07 2f1sA1 ASP 21 HA 0.00 0.30 0.72 -0.75 4.63 4.90 2f1sA1 ASP 21 HB2 0.02 -0.07 0.23 -0.04 2.71 2.84 2f1sA1 ASP 21 HB3 0.01 0.16 0.11 -0.04 2.70 2.94 2f1sA1 SER 22 H 0.02 0.21 0.17 -0.55 8.46 8.32 2f1sA1 SER 22 HA 0.01 0.12 0.38 -0.75 4.49 4.25 2f1sA1 SER 22 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 2f1sA1 SER 22 HB3 0.02 0.08 0.13 -0.04 3.93 4.11 2f1sA1 HIS 23 H 0.11 0.10 -0.10 -0.55 8.41 7.98 2f1sA1 HIS 23 HA -0.01 0.11 0.52 -0.75 4.63 4.50 2f1sA1 HIS 23 HB2 -0.01 0.04 0.12 -0.04 3.26 3.37 2f1sA1 HIS 23 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 2f1sA1 HIS 23 HD2 -0.02 0.05 -0.09 -0.04 6.97 6.86 2f1sA1 HIS 23 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 2f1sA1 GLU 24 H 0.06 0.06 -0.16 -0.55 8.60 8.02 2f1sA1 GLU 24 HA -0.07 0.07 0.42 -0.75 4.29 3.96 2f1sA1 GLU 24 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2f1sA1 GLU 24 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 2f1sA1 GLU 24 HG2 0.03 0.12 0.07 -0.04 2.34 2.52 2f1sA1 GLU 24 HG3 0.07 -0.10 0.08 -0.04 2.34 2.35 2f1sA1 ASP 25 H -0.01 0.54 -0.23 -0.55 8.40 8.15 2f1sA1 ASP 25 HA 0.00 0.02 0.41 -0.75 4.63 4.31 2f1sA1 ASP 25 HB2 -0.00 0.14 0.12 -0.04 2.71 2.93 2f1sA1 ASP 25 HB3 0.01 -0.09 -0.03 -0.04 2.70 2.54 2f1sA1 SER 26 H -0.06 0.46 -0.21 -0.55 8.46 8.11 2f1sA1 SER 26 HA -0.00 0.03 0.42 -0.75 4.49 4.19 2f1sA1 SER 26 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.88 2f1sA1 SER 26 HB3 -0.04 0.09 0.17 -0.04 3.93 4.11 2f1sA1 LEU 27 H -0.17 0.48 -0.11 -0.55 8.37 8.03 2f1sA1 LEU 27 HA -0.04 -0.02 0.51 -0.75 4.35 4.05 2f1sA1 LEU 27 HB2 -0.07 0.12 0.11 -0.04 1.64 1.76 2f1sA1 LEU 27 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 2f1sA1 LEU 27 HG -0.49 0.20 0.02 -0.04 1.64 1.33 2f1sA1 LEU 27 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 2f1sA1 LEU 27 HD23 -0.21 -0.03 -0.01 -0.04 0.89 0.60 2f1sA1 LEU 28 H 0.01 0.60 -0.16 -0.55 8.37 8.27 2f1sA1 LEU 28 HA 0.07 0.02 0.47 -0.75 4.35 4.15 2f1sA1 LEU 28 HB2 0.03 0.09 0.14 -0.04 1.64 1.86 2f1sA1 LEU 28 HB3 0.06 -0.05 -0.08 -0.04 1.64 1.52 2f1sA1 LEU 28 HG 0.02 0.11 -0.03 -0.04 1.64 1.70 2f1sA1 LEU 28 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 2f1sA1 LEU 28 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2f1sA1 LEU 29 H 0.05 0.65 -0.13 -0.55 8.37 8.39 2f1sA1 LEU 29 HA 0.07 -0.00 0.28 -0.75 4.35 3.93 2f1sA1 LEU 29 HB2 0.06 0.08 0.08 -0.04 1.64 1.81 2f1sA1 LEU 29 HB3 0.07 0.06 -0.12 -0.04 1.64 1.61 2f1sA1 LEU 29 HG 0.03 0.04 -0.09 -0.04 1.64 1.59 2f1sA1 LEU 29 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.64 2f1sA1 LEU 29 HD23 0.03 -0.02 -0.47 -0.04 0.89 0.39 2f1sA1 PHE 30 H 0.19 0.51 -0.29 -0.55 8.34 8.20 2f1sA1 PHE 30 HA 0.01 0.04 0.39 -0.75 4.62 4.31 2f1sA1 PHE 30 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.10 2f1sA1 PHE 30 HB3 -0.05 0.14 0.17 -0.04 3.06 3.29 2f1sA1 PHE 30 HD2 -0.11 0.06 -0.08 -0.04 7.28 7.11 2f1sA1 PHE 30 HE2 -0.20 0.06 0.00 -0.04 7.38 7.20 2f1sA1 PHE 30 HZ -0.34 -0.02 -0.08 -0.04 7.32 6.84 2f1sA1 LEU 31 H 0.16 0.55 -0.18 -0.55 8.37 8.35 2f1sA1 LEU 31 HA -0.05 -0.07 0.25 -0.75 4.35 3.73 2f1sA1 LEU 31 HB2 0.09 0.16 0.13 -0.04 1.64 1.98 2f1sA1 LEU 31 HB3 0.03 -0.10 0.01 -0.04 1.64 1.53 2f1sA1 LEU 31 HG 0.15 0.19 0.02 -0.04 1.64 1.96 2f1sA1 LEU 31 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 2f1sA1 LEU 31 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.72 2f1sA1 CYS 32 H 0.08 0.43 -0.55 -0.55 8.50 7.91 2f1sA1 CYS 32 HA 0.24 0.02 0.56 -0.75 4.58 4.64 2f1sA1 CYS 32 HB2 0.07 0.13 0.03 -0.04 2.97 3.16 2f1sA1 CYS 32 HB3 0.02 -0.06 0.09 -0.04 2.97 2.98 2f1sA1 HIS 33 H 0.01 0.52 -0.42 -0.55 8.41 7.97 2f1sA1 HIS 33 HA -0.05 0.10 0.16 -0.75 4.63 4.09 2f1sA1 HIS 33 HB2 -0.21 0.08 0.17 -0.04 3.26 3.26 2f1sA1 HIS 33 HB3 -0.24 -0.07 0.08 -0.04 3.20 2.93 2f1sA1 HIS 33 HD2 -0.05 -0.03 -0.15 -0.04 6.97 6.70 2f1sA1 HIS 33 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2f1sA1 ASP 34 H 0.04 0.09 -0.16 -0.55 8.40 7.82 2f1sA1 ASP 34 HA -0.08 0.13 0.53 -0.75 4.63 4.46 2f1sA1 ASP 34 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 2f1sA1 ASP 34 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2f1sA1 ALA 35 H -0.02 0.04 -0.21 -0.55 8.40 7.67 2f1sA1 ALA 35 HA -0.10 0.16 0.49 -0.75 4.34 4.13 2f1sA1 ALA 35 HB3 -0.36 -0.01 0.02 -0.04 1.41 1.02 2f1sA1 ALA 36 H -0.10 0.47 -0.31 -0.55 8.40 7.92 2f1sA1 ALA 36 HA -0.10 0.19 0.83 -0.75 4.34 4.51 2f1sA1 ALA 36 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 2f1sA1 PRO 37 HA -0.17 0.09 0.46 -0.51 4.44 4.31 2f1sA1 PRO 37 HB2 -0.07 -0.03 0.01 -0.04 2.28 2.15 2f1sA1 PRO 37 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.95 2f1sA1 PRO 37 HG2 -0.08 0.00 0.02 -0.04 2.03 1.93 2f1sA1 PRO 37 HG3 -0.12 0.18 -0.00 -0.04 2.03 2.04 2f1sA1 PRO 37 HD2 -0.08 0.08 -0.03 -0.04 3.68 3.61 2f1sA1 PRO 37 HD3 -0.10 0.06 -0.96 -0.04 3.65 2.61 2f1sA1 GLY 38 H -0.09 0.15 0.14 -0.55 8.43 8.09 2f1sA1 GLY 38 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 2f1sA1 GLY 38 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 2f1sA1 CYS 39 H -0.03 0.38 -0.51 -0.55 8.50 7.79 2f1sA1 CYS 39 HA -0.01 0.02 0.51 -0.75 4.58 4.35 2f1sA1 CYS 39 HB2 -0.00 0.14 -0.02 -0.04 2.97 3.05 2f1sA1 CYS 39 HB3 0.00 -0.19 -0.07 -0.04 2.97 2.67 2f1sA1 THR 40 H 0.01 0.03 0.20 -0.55 8.28 7.97 2f1sA1 THR 40 HA 0.02 0.25 0.86 -0.75 4.39 4.77 2f1sA1 THR 40 HB 0.02 -0.01 0.11 -0.04 4.32 4.39 2f1sA1 THR 40 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 2f1sA1 THR 41 H 0.01 0.08 0.12 -0.55 8.28 7.95 2f1sA1 THR 41 HA 0.01 0.30 0.85 -0.75 4.39 4.80 2f1sA1 THR 41 HB 0.01 0.01 0.12 -0.04 4.32 4.42 2f1sA1 THR 41 HG23 0.01 0.05 -0.15 -0.04 1.22 1.09 2f1sA1 VAL 42 H 0.01 0.25 0.10 -0.55 8.24 8.05 2f1sA1 VAL 42 HA 0.02 0.12 0.28 -0.75 4.13 3.81 2f1sA1 VAL 42 HB 0.02 0.05 -0.02 -0.04 2.12 2.13 2f1sA1 VAL 42 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 2f1sA1 VAL 42 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2f1sA1 THR 43 H 0.01 0.08 -0.22 -0.55 8.28 7.60 2f1sA1 THR 43 HA 0.02 0.10 0.35 -0.75 4.39 4.10 2f1sA1 THR 43 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 2f1sA1 THR 43 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 2f1sA1 GLN 44 H 0.01 0.06 -0.28 -0.55 8.47 7.71 2f1sA1 GLN 44 HA 0.00 0.07 0.33 -0.75 4.36 4.01 2f1sA1 GLN 44 HB2 0.00 0.01 0.16 -0.04 2.15 2.28 2f1sA1 GLN 44 HB3 -0.01 0.10 -0.03 -0.04 2.02 2.04 2f1sA1 GLN 44 HG2 -0.00 0.07 0.02 -0.04 2.40 2.45 2f1sA1 GLN 44 HG3 0.00 -0.08 0.05 -0.04 2.39 2.32 2f1sA1 GLN 44 HE21 -0.00 0.07 0.01 -0.04 6.97 7.02 2f1sA1 GLN 44 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 2f1sA1 ALA 45 H 0.01 0.37 -0.16 -0.55 8.40 8.07 2f1sA1 ALA 45 HA -0.02 0.11 0.42 -0.75 4.34 4.10 2f1sA1 ALA 45 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 2f1sA1 LEU 46 H 0.02 0.64 -0.15 -0.55 8.37 8.33 2f1sA1 LEU 46 HA 0.02 0.02 0.42 -0.75 4.35 4.05 2f1sA1 LEU 46 HB2 0.03 0.09 0.11 -0.04 1.64 1.82 2f1sA1 LEU 46 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2f1sA1 LEU 46 HG 0.04 0.12 -0.01 -0.04 1.64 1.74 2f1sA1 LEU 46 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2f1sA1 LEU 46 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.82 2f1sA1 CYS 47 H 0.01 0.54 -0.12 -0.55 8.50 8.38 2f1sA1 CYS 47 HA 0.01 -0.02 0.38 -0.75 4.58 4.20 2f1sA1 CYS 47 HB2 -0.00 0.14 0.20 -0.04 2.97 3.26 2f1sA1 CYS 47 HB3 -0.00 -0.02 -0.01 -0.04 2.97 2.90 2f1sA1 SER 48 H -0.02 0.58 -0.15 -0.55 8.46 8.33 2f1sA1 SER 48 HA -0.04 0.02 0.48 -0.75 4.49 4.19 2f1sA1 SER 48 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2f1sA1 SER 48 HB3 -0.06 0.09 0.18 -0.04 3.93 4.10 2f1sA1 LEU 49 H -0.06 0.53 -0.14 -0.55 8.37 8.15 2f1sA1 LEU 49 HA -0.16 0.09 0.45 -0.75 4.35 3.98 2f1sA1 LEU 49 HB2 -0.04 0.08 0.09 -0.04 1.64 1.74 2f1sA1 LEU 49 HB3 -0.11 -0.15 -0.15 -0.04 1.64 1.19 2f1sA1 LEU 49 HG -0.15 0.24 -0.01 -0.04 1.64 1.67 2f1sA1 LEU 49 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.76 2f1sA1 LEU 49 HD23 -0.71 -0.00 -0.13 -0.04 0.89 0.01 2f1sA1 SER 50 H -0.01 0.67 -0.14 -0.55 8.46 8.44 2f1sA1 SER 50 HA 0.01 -0.02 0.49 -0.75 4.49 4.21 2f1sA1 SER 50 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 2f1sA1 SER 50 HB3 0.00 0.17 0.21 -0.04 3.93 4.27 2f1sA1 GLN 51 H -0.02 0.54 -0.12 -0.55 8.47 8.32 2f1sA1 GLN 51 HA -0.01 -0.00 0.44 -0.75 4.36 4.03 2f1sA1 GLN 51 HB2 -0.03 0.21 0.16 -0.04 2.15 2.45 2f1sA1 GLN 51 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 2f1sA1 GLN 51 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.34 2f1sA1 GLN 51 HG3 -0.01 0.08 0.10 -0.04 2.39 2.51 2f1sA1 GLN 51 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.78 2f1sA1 GLN 51 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 2f1sA1 GLN 52 H -0.04 0.25 -0.49 -0.55 8.47 7.64 2f1sA1 GLN 52 HA -0.03 0.16 0.81 -0.75 4.36 4.55 2f1sA1 GLN 52 HB2 -0.09 -0.04 0.11 -0.04 2.15 2.08 2f1sA1 GLN 52 HB3 -0.06 -0.05 0.14 -0.04 2.02 2.01 2f1sA1 GLN 52 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.24 2f1sA1 GLN 52 HG3 -0.06 0.19 0.03 -0.04 2.39 2.51 2f1sA1 GLN 52 HE21 -0.13 0.75 0.18 -0.04 6.97 7.73 2f1sA1 GLN 52 HE22 -0.10 -0.01 -0.15 -0.04 7.69 7.38 2f1sA1 ARG 53 H -0.01 0.43 -0.25 -0.55 8.46 8.08 2f1sA1 ARG 53 HA 0.01 0.05 0.33 -0.75 4.34 3.97 2f1sA1 ARG 53 HB2 -0.00 0.26 0.20 -0.04 1.90 2.32 2f1sA1 ARG 53 HB3 0.01 -0.08 0.25 -0.04 1.80 1.93 2f1sA1 ARG 53 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 2f1sA1 ARG 53 HG3 -0.00 0.05 -0.22 -0.04 1.67 1.47 2f1sA1 ARG 53 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2f1sA1 ARG 53 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2f1sA1 LYS 54 H -0.03 0.57 -0.05 -0.55 8.42 8.36 2f1sA1 LYS 54 HA 0.05 0.21 0.89 -0.75 4.32 4.71 2f1sA1 LYS 54 HB2 -0.20 0.05 0.06 -0.04 1.87 1.74 2f1sA1 LYS 54 HB3 -0.21 -0.15 0.08 -0.04 1.79 1.47 2f1sA1 LYS 54 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2f1sA1 LYS 54 HG3 -0.06 0.20 -0.20 -0.04 1.46 1.36 2f1sA1 LYS 54 HD2 -0.28 0.04 0.01 -0.04 1.69 1.42 2f1sA1 LYS 54 HD3 -0.29 -0.11 0.02 -0.04 1.68 1.25 2f1sA1 LYS 54 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2f1sA1 LYS 54 HE3 -0.07 0.08 0.02 -0.04 2.99 2.98 2f1sA1 LEU 55 H 0.02 0.21 -0.20 -0.55 8.37 7.86 2f1sA1 LEU 55 HA 0.14 0.05 0.63 -0.75 4.35 4.41 2f1sA1 LEU 55 HB2 0.03 -0.08 -0.17 -0.04 1.64 1.38 2f1sA1 LEU 55 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 2f1sA1 LEU 55 HG 0.11 0.04 -0.09 -0.04 1.64 1.65 2f1sA1 LEU 55 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 2f1sA1 LEU 55 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 2f1sA1 THR 56 H 0.10 0.22 -0.03 -0.55 8.28 8.02 2f1sA1 THR 56 HA 0.05 0.40 0.64 -0.75 4.39 4.73 2f1sA1 THR 56 HB 0.02 -0.09 0.16 -0.04 4.32 4.36 2f1sA1 THR 56 HG23 0.04 0.06 -0.12 -0.04 1.22 1.17 2f1sA1 LEU 57 H 0.01 0.25 0.17 -0.55 8.37 8.25 2f1sA1 LEU 57 HA -0.08 0.10 0.46 -0.75 4.35 4.07 2f1sA1 LEU 57 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 2f1sA1 LEU 57 HB3 -0.03 -0.02 0.17 -0.04 1.64 1.72 2f1sA1 LEU 57 HG -0.17 -0.03 -0.37 -0.04 1.64 1.02 2f1sA1 LEU 57 HD13 -0.25 0.01 0.02 -0.04 0.93 0.66 2f1sA1 LEU 57 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2f1sA1 ALA 58 H -0.04 0.16 -0.11 -0.55 8.40 7.86 2f1sA1 ALA 58 HA -0.10 0.08 0.34 -0.75 4.34 3.91 2f1sA1 ALA 58 HB3 -0.04 0.05 0.00 -0.04 1.41 1.38 2f1sA1 ALA 59 H -0.01 0.11 -0.32 -0.55 8.40 7.64 2f1sA1 ALA 59 HA -0.10 -0.00 0.43 -0.75 4.34 3.92 2f1sA1 ALA 59 HB3 0.12 0.02 0.15 -0.04 1.41 1.66 2f1sA1 LEU 60 H -0.03 0.55 -0.17 -0.55 8.37 8.18 2f1sA1 LEU 60 HA 0.04 0.00 0.40 -0.75 4.35 4.04 2f1sA1 LEU 60 HB2 -0.14 0.13 0.11 -0.04 1.64 1.70 2f1sA1 LEU 60 HB3 0.11 -0.04 -0.06 -0.04 1.64 1.60 2f1sA1 LEU 60 HG 0.10 0.06 -0.09 -0.04 1.64 1.67 2f1sA1 LEU 60 HD13 0.28 0.01 -0.12 -0.04 0.93 1.05 2f1sA1 LEU 60 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 2f1sA1 VAL 61 H -0.24 0.69 -0.10 -0.55 8.24 8.03 2f1sA1 VAL 61 HA -0.12 -0.02 0.41 -0.75 4.13 3.65 2f1sA1 VAL 61 HB -0.18 0.10 0.11 -0.04 2.12 2.11 2f1sA1 VAL 61 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.72 2f1sA1 VAL 61 HG23 -0.51 0.02 -0.03 -0.04 0.95 0.39 2f1sA1 GLU 62 H -0.08 0.65 -0.19 -0.55 8.60 8.44 2f1sA1 GLU 62 HA -0.01 0.01 0.37 -0.75 4.29 3.91 2f1sA1 GLU 62 HB2 -0.10 0.13 0.14 -0.04 2.09 2.21 2f1sA1 GLU 62 HB3 -0.07 -0.08 -0.06 -0.04 1.99 1.74 2f1sA1 GLU 62 HG2 -0.11 -0.04 -0.10 -0.04 2.34 2.06 2f1sA1 GLU 62 HG3 -0.10 0.26 -0.07 -0.04 2.34 2.39 2f1sA1 MET 63 H -0.02 0.62 -0.18 -0.55 8.47 8.35 2f1sA1 MET 63 HA 0.02 -0.01 0.42 -0.75 4.52 4.19 2f1sA1 MET 63 HB2 0.05 0.13 0.12 -0.04 2.15 2.40 2f1sA1 MET 63 HB3 0.05 -0.07 -0.09 -0.04 2.03 1.87 2f1sA1 MET 63 HG2 0.03 -0.06 -0.02 -0.04 2.63 2.54 2f1sA1 MET 63 HG3 -0.01 0.22 0.06 -0.04 2.56 2.79 2f1sA1 MET 63 HE3 0.27 -0.01 -0.14 -0.04 2.10 2.17 2f1sA1 LEU 64 H 0.06 0.66 -0.13 -0.55 8.37 8.41 2f1sA1 LEU 64 HA 0.05 -0.00 0.46 -0.75 4.35 4.10 2f1sA1 LEU 64 HB2 0.11 0.12 0.06 -0.04 1.64 1.89 2f1sA1 LEU 64 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.61 2f1sA1 LEU 64 HG 0.12 0.17 0.01 -0.04 1.64 1.90 2f1sA1 LEU 64 HD13 0.31 -0.03 -0.21 -0.04 0.93 0.96 2f1sA1 LEU 64 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 2f1sA1 TYR 65 H 0.16 0.62 -0.27 -0.55 8.29 8.25 2f1sA1 TYR 65 HA 0.01 -0.06 0.30 -0.75 4.56 4.05 2f1sA1 TYR 65 HB2 -0.01 0.04 0.01 -0.04 3.06 3.06 2f1sA1 TYR 65 HB3 -0.02 0.10 0.13 -0.04 2.98 3.16 2f1sA1 TYR 65 HD2 -0.00 -0.00 -0.16 -0.04 7.15 6.95 2f1sA1 TYR 65 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.73 2f1sA1 VAL 66 H 0.14 0.67 -0.11 -0.55 8.24 8.38 2f1sA1 VAL 66 HA 0.01 0.02 0.37 -0.75 4.13 3.78 2f1sA1 VAL 66 HB 0.05 0.11 0.14 -0.04 2.12 2.37 2f1sA1 VAL 66 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 2f1sA1 VAL 66 HG23 0.10 0.02 0.03 -0.04 0.95 1.06 2f1sA1 LEU 67 H 0.01 0.43 -0.39 -0.55 8.37 7.87 2f1sA1 LEU 67 HA -0.01 0.07 0.55 -0.75 4.35 4.21 2f1sA1 LEU 67 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 2f1sA1 LEU 67 HB3 0.01 -0.10 0.11 -0.04 1.64 1.61 2f1sA1 LEU 67 HG 0.02 0.15 -0.02 -0.04 1.64 1.75 2f1sA1 LEU 67 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2f1sA1 LEU 67 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2f1sA1 GLN 68 H -0.12 0.48 -0.61 -0.55 8.47 7.68 2f1sA1 GLN 68 HA -0.18 0.04 0.31 -0.75 4.36 3.78 2f1sA1 GLN 68 HB2 -0.05 0.19 0.04 -0.04 2.15 2.29 2f1sA1 GLN 68 HB3 -0.08 -0.12 0.23 -0.04 2.02 2.01 2f1sA1 GLN 68 HG2 -0.10 0.15 -0.29 -0.04 2.40 2.11 2f1sA1 GLN 68 HG3 -0.08 -0.04 -0.06 -0.04 2.39 2.18 2f1sA1 GLN 68 HE21 -0.14 -0.04 0.01 -0.04 6.97 6.76 2f1sA1 GLN 68 HE22 -0.09 -0.01 0.01 -0.04 7.69 7.56 2f1sA1 ARG 69 H -0.02 0.61 -0.25 -0.55 8.46 8.25 2f1sA1 ARG 69 HA -0.00 0.14 0.80 -0.75 4.34 4.51 2f1sA1 ARG 69 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 2f1sA1 ARG 69 HB3 0.02 -0.15 0.13 -0.04 1.80 1.75 2f1sA1 ARG 69 HG2 0.00 0.17 -0.19 -0.04 1.67 1.61 2f1sA1 ARG 69 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2f1sA1 ARG 69 HD2 -0.01 0.10 -0.07 -0.04 3.22 3.20 2f1sA1 ARG 69 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 2f1sA1 MET 70 H -0.01 0.48 -0.19 -0.55 8.47 8.20 2f1sA1 MET 70 HA 0.05 0.09 0.33 -0.75 4.52 4.24 2f1sA1 MET 70 HB2 -0.00 0.08 0.08 -0.04 2.15 2.27 2f1sA1 MET 70 HB3 0.02 -0.01 0.00 -0.04 2.03 2.01 2f1sA1 MET 70 HG2 -0.00 0.03 0.01 -0.04 2.63 2.62 2f1sA1 MET 70 HG3 0.04 -0.06 -0.03 -0.04 2.56 2.48 2f1sA1 MET 70 HE3 -0.12 0.09 0.02 -0.04 2.10 2.05 2f1sA1 ASP 71 H 0.01 0.13 -0.19 -0.55 8.40 7.81 2f1sA1 ASP 71 HA 0.02 0.10 0.47 -0.75 4.63 4.47 2f1sA1 ASP 71 HB2 0.01 0.06 0.01 -0.04 2.71 2.74 2f1sA1 ASP 71 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 2f1sA1 LEU 72 H 0.03 0.15 -0.25 -0.55 8.37 7.75 2f1sA1 LEU 72 HA 0.01 0.07 0.51 -0.75 4.35 4.19 2f1sA1 LEU 72 HB2 0.06 0.10 0.06 -0.04 1.64 1.81 2f1sA1 LEU 72 HB3 0.03 0.02 0.01 -0.04 1.64 1.65 2f1sA1 LEU 72 HG 0.00 -0.10 0.01 -0.04 1.64 1.51 2f1sA1 LEU 72 HD13 -0.00 0.03 -0.05 -0.04 0.93 0.87 2f1sA1 LEU 72 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 2f1sA1 LEU 73 H 0.09 0.40 -0.18 -0.55 8.37 8.14 2f1sA1 LEU 73 HA 0.33 0.03 0.41 -0.75 4.35 4.37 2f1sA1 LEU 73 HB2 0.11 0.05 0.06 -0.04 1.64 1.82 2f1sA1 LEU 73 HB3 0.14 0.04 -0.10 -0.04 1.64 1.69 2f1sA1 LEU 73 HG 0.14 0.04 -0.12 -0.04 1.64 1.65 2f1sA1 LEU 73 HD13 0.15 -0.03 -0.23 -0.04 0.93 0.78 2f1sA1 LEU 73 HD23 0.15 0.03 -0.03 -0.04 0.89 0.99 2f1sA1 LYS 74 H 0.07 0.41 -0.28 -0.55 8.42 8.06 2f1sA1 LYS 74 HA 0.07 -0.03 0.47 -0.75 4.32 4.08 2f1sA1 LYS 74 HB2 0.04 0.11 0.19 -0.04 1.87 2.17 2f1sA1 LYS 74 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 2f1sA1 LYS 74 HG2 0.05 -0.06 -0.16 -0.04 1.46 1.24 2f1sA1 LYS 74 HG3 0.05 0.12 0.05 -0.04 1.46 1.64 2f1sA1 LYS 74 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2f1sA1 LYS 74 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.55 2f1sA1 LYS 74 HE2 0.03 -0.08 -0.10 -0.04 2.99 2.80 2f1sA1 LYS 74 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 2f1sA1 SER 75 H 0.03 0.54 0.01 -0.55 8.46 8.49 2f1sA1 SER 75 HA 0.01 0.09 0.31 -0.75 4.49 4.14 2f1sA1 SER 75 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2f1sA1 SER 75 HB3 0.01 -0.01 0.10 -0.04 3.93 3.98 2f1sA1 ARG 76 H -0.05 0.50 -0.17 -0.55 8.46 8.18 2f1sA1 ARG 76 HA -0.09 0.20 0.89 -0.75 4.34 4.59 2f1sA1 ARG 76 HB2 -0.52 0.09 0.02 -0.04 1.90 1.45 2f1sA1 ARG 76 HB3 -0.64 -0.05 0.00 -0.04 1.80 1.08 2f1sA1 ARG 76 HG2 -0.13 -0.04 -0.01 -0.04 1.67 1.45 2f1sA1 ARG 76 HG3 -0.30 -0.04 -0.03 -0.04 1.67 1.27 2f1sA1 ARG 76 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 2f1sA1 ARG 76 HD3 -0.05 0.04 -0.28 -0.04 3.22 2.89 2f1sA1 PHE 77 H 0.05 0.26 -0.13 -0.55 8.34 7.97 2f1sA1 PHE 77 HA 0.08 0.24 1.01 -0.75 4.62 5.20 2f1sA1 PHE 77 HB2 0.07 0.07 0.07 -0.04 3.15 3.32 2f1sA1 PHE 77 HB3 0.06 -0.04 0.08 -0.04 3.06 3.12 2f1sA1 PHE 77 HD2 0.09 0.01 -0.05 -0.04 7.28 7.29 2f1sA1 PHE 77 HE2 0.15 -0.02 -0.12 -0.04 7.38 7.35 2f1sA1 PHE 77 HZ 0.23 -0.03 -0.11 -0.04 7.32 7.38 2f1sA1 GLY 78 H 0.08 0.35 -0.00 -0.55 8.43 8.32 2f1sA1 GLY 78 HA2 0.06 0.08 0.35 -0.51 4.01 3.99 2f1sA1 GLY 78 HA3 0.07 0.02 0.41 -0.51 4.01 3.99 2f1sA1 LEU 79 H 0.14 0.48 -0.21 -0.55 8.37 8.23 2f1sA1 LEU 79 HA 0.07 0.16 0.93 -0.75 4.35 4.76 2f1sA1 LEU 79 HB2 0.14 -0.02 -0.09 -0.04 1.64 1.62 2f1sA1 LEU 79 HB3 0.07 -0.02 -0.17 -0.04 1.64 1.48 2f1sA1 LEU 79 HG 0.14 0.25 -0.35 -0.04 1.64 1.63 2f1sA1 LEU 79 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2f1sA1 LEU 79 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.73 2f1sA1 SER 80 H 0.05 0.14 0.12 -0.55 8.46 8.22 2f1sA1 SER 80 HA 0.05 0.21 0.65 -0.75 4.49 4.64 2f1sA1 SER 80 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 2f1sA1 SER 80 HB3 0.04 0.16 0.11 -0.04 3.93 4.19 2f1sA1 LYS 81 H 0.06 0.20 0.12 -0.55 8.42 8.25 2f1sA1 LYS 81 HA 0.16 0.12 0.39 -0.75 4.32 4.23 2f1sA1 LYS 81 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 2f1sA1 LYS 81 HB3 0.07 -0.02 0.13 -0.04 1.79 1.93 2f1sA1 LYS 81 HG2 0.19 0.01 -0.17 -0.04 1.46 1.44 2f1sA1 LYS 81 HG3 0.20 0.03 0.03 -0.04 1.46 1.67 2f1sA1 LYS 81 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2f1sA1 LYS 81 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.68 2f1sA1 LYS 81 HE2 0.11 0.01 -0.04 -0.04 2.99 3.03 2f1sA1 LYS 81 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 2f1sA1 GLU 82 H 0.05 0.08 -0.15 -0.55 8.60 8.03 2f1sA1 GLU 82 HA 0.03 0.13 0.33 -0.75 4.29 4.02 2f1sA1 GLU 82 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2f1sA1 GLU 82 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 2f1sA1 GLU 82 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 2f1sA1 GLU 82 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 2f1sA1 GLY 83 H 0.03 -0.03 -0.30 -0.55 8.43 7.58 2f1sA1 GLY 83 HA2 0.00 0.10 0.43 -0.51 4.01 4.04 2f1sA1 GLY 83 HA3 0.02 0.01 0.25 -0.51 4.01 3.79 2f1sA1 ALA 84 H 0.04 0.47 -0.34 -0.55 8.40 8.03 2f1sA1 ALA 84 HA -0.03 0.04 0.38 -0.75 4.34 3.98 2f1sA1 ALA 84 HB3 0.10 0.02 -0.02 -0.04 1.41 1.47 2f1sA1 GLU 85 H -0.07 0.45 -0.14 -0.55 8.60 8.30 2f1sA1 GLU 85 HA -0.41 -0.02 0.35 -0.75 4.29 3.46 2f1sA1 GLU 85 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 2f1sA1 GLU 85 HB3 -0.10 -0.01 0.04 -0.04 1.99 1.87 2f1sA1 GLU 85 HG2 -0.32 -0.03 0.00 -0.04 2.34 1.95 2f1sA1 GLU 85 HG3 -0.09 0.08 0.03 -0.04 2.34 2.32 2f1sA1 GLN 86 H -0.06 0.32 -0.52 -0.55 8.47 7.66 2f1sA1 GLN 86 HA -0.05 0.05 0.43 -0.75 4.36 4.03 2f1sA1 GLN 86 HB2 -0.03 0.21 0.09 -0.04 2.15 2.37 2f1sA1 GLN 86 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.98 2f1sA1 GLN 86 HG2 -0.02 0.15 0.04 -0.04 2.40 2.53 2f1sA1 GLN 86 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 2f1sA1 GLN 86 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2f1sA1 GLN 86 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2f1sA1 LEU 87 H -0.11 0.51 -0.40 -0.55 8.37 7.83 2f1sA1 LEU 87 HA -0.06 0.19 0.77 -0.75 4.35 4.50 2f1sA1 LEU 87 HB2 -0.10 0.06 0.04 -0.04 1.64 1.59 2f1sA1 LEU 87 HB3 -0.08 -0.15 0.10 -0.04 1.64 1.48 2f1sA1 LEU 87 HG -0.06 0.14 -0.06 -0.04 1.64 1.62 2f1sA1 LEU 87 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 2f1sA1 LEU 87 HD23 -0.04 0.03 -0.23 -0.04 0.89 0.61 2f1sA1 LEU 88 H -0.15 0.33 -0.21 -0.55 8.37 7.80 2f1sA1 LEU 88 HA -0.12 -0.09 0.32 -0.75 4.35 3.70 2f1sA1 LEU 88 HB2 -0.15 0.13 0.10 -0.04 1.64 1.68 2f1sA1 LEU 88 HB3 -0.14 -0.07 0.04 -0.04 1.64 1.44 2f1sA1 LEU 88 HG -0.38 0.11 0.06 -0.04 1.64 1.39 2f1sA1 LEU 88 HD13 -0.74 -0.01 -0.03 -0.04 0.93 0.12 2f1sA1 LEU 88 HD23 -0.30 -0.03 -0.11 -0.04 0.89 0.41 2f1sA1 GLY 89 H -0.07 0.04 0.16 -0.55 8.43 8.00 2f1sA1 GLY 89 HA2 -0.04 0.00 0.31 -0.51 4.01 3.78 2f1sA1 GLY 89 HA3 -0.03 0.12 0.40 -0.51 4.01 4.00 2f1sA1 THR 90 H -0.06 0.19 -0.12 -0.55 8.28 7.74 2f1sA1 THR 90 HA -0.02 0.25 0.92 -0.75 4.39 4.79 2f1sA1 THR 90 HB -0.02 -0.06 0.16 -0.04 4.32 4.36 2f1sA1 THR 90 HG23 -0.03 0.06 -0.25 -0.04 1.22 0.95 2f1sA1 SER 91 H -0.06 0.10 -0.13 -0.55 8.46 7.82 2f1sA1 SER 91 HA 0.02 0.27 0.84 -0.75 4.49 4.86 2f1sA1 SER 91 HB2 -0.03 -0.03 0.20 -0.04 3.95 4.05 2f1sA1 SER 91 HB3 -0.07 -0.01 -0.27 -0.04 3.93 3.54 2f1sA1 PHE 92 H 0.19 0.17 0.17 -0.55 8.34 8.32 2f1sA1 PHE 92 HA 0.01 0.15 0.44 -0.75 4.62 4.47 2f1sA1 PHE 92 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 2f1sA1 PHE 92 HB3 0.00 0.06 0.15 -0.04 3.06 3.23 2f1sA1 PHE 92 HD2 -0.00 0.05 -0.04 -0.04 7.28 7.25 2f1sA1 PHE 92 HE2 -0.00 0.05 -0.07 -0.04 7.38 7.32 2f1sA1 PHE 92 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.13 2f1sA1 LEU 93 H -0.68 -0.08 -0.34 -0.55 8.37 6.74 2f1sA1 LEU 93 HA -0.36 0.06 0.37 -0.75 4.35 3.67 2f1sA1 LEU 93 HB2 -0.28 -0.07 -0.01 -0.04 1.64 1.25 2f1sA1 LEU 93 HB3 -0.21 0.01 -0.04 -0.04 1.64 1.37 2f1sA1 LEU 93 HG -1.32 -0.08 0.01 -0.04 1.64 0.21 2f1sA1 LEU 93 HD13 -0.23 0.01 -0.04 -0.04 0.93 0.62 2f1sA1 LEU 93 HD23 -0.29 0.03 -0.05 -0.04 0.89 0.55 2f1sA1 THR 94 H -0.03 0.07 0.23 -0.55 8.28 8.00 2f1sA1 THR 94 HA 0.03 0.39 1.03 -0.75 4.39 5.08 2f1sA1 THR 94 HB 0.13 -0.06 0.15 -0.04 4.32 4.49 2f1sA1 THR 94 HG23 0.09 0.08 0.03 -0.04 1.22 1.37 2f1sA1 ARG 95 H 0.10 0.28 0.18 -0.55 8.46 8.47 2f1sA1 ARG 95 HA 0.06 0.08 0.39 -0.75 4.34 4.12 2f1sA1 ARG 95 HB2 0.33 0.01 0.13 -0.04 1.90 2.32 2f1sA1 ARG 95 HB3 0.26 0.03 0.02 -0.04 1.80 2.07 2f1sA1 ARG 95 HG2 0.08 0.01 0.04 -0.04 1.67 1.77 2f1sA1 ARG 95 HG3 0.09 0.02 0.12 -0.04 1.67 1.86 2f1sA1 ARG 95 HD2 0.15 0.02 0.03 -0.04 3.22 3.37 2f1sA1 ARG 95 HD3 0.14 -0.00 0.01 -0.04 3.22 3.32 2f1sA1 TYR 96 H 0.22 0.12 -0.13 -0.55 8.29 7.95 2f1sA1 TYR 96 HA -0.57 0.10 0.39 -0.75 4.56 3.73 2f1sA1 TYR 96 HB2 0.06 0.14 0.13 -0.04 3.06 3.36 2f1sA1 TYR 96 HB3 0.01 -0.06 0.10 -0.04 2.98 2.99 2f1sA1 TYR 96 HD2 -0.14 0.00 -0.05 -0.04 7.15 6.92 2f1sA1 TYR 96 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.68 2f1sA1 ARG 97 H 0.01 0.10 -0.15 -0.55 8.46 7.86 2f1sA1 ARG 97 HA -0.23 0.07 0.29 -0.75 4.34 3.71 2f1sA1 ARG 97 HB2 -0.06 -0.01 0.13 -0.04 1.90 1.92 2f1sA1 ARG 97 HB3 -0.18 0.04 -0.03 -0.04 1.80 1.59 2f1sA1 ARG 97 HG2 -0.26 -0.05 -0.07 -0.04 1.67 1.25 2f1sA1 ARG 97 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 2f1sA1 ARG 97 HD2 -0.26 0.10 0.05 -0.04 3.22 3.07 2f1sA1 ARG 97 HD3 -1.16 0.05 -0.04 -0.04 3.22 2.03 2f1sA1 LYS 98 H -0.02 0.53 -0.12 -0.55 8.42 8.26 2f1sA1 LYS 98 HA 0.03 0.02 0.44 -0.75 4.32 4.05 2f1sA1 LYS 98 HB2 0.00 0.09 0.08 -0.04 1.87 2.01 2f1sA1 LYS 98 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2f1sA1 LYS 98 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2f1sA1 LYS 98 HG3 -0.03 0.07 -0.02 -0.04 1.46 1.44 2f1sA1 LYS 98 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2f1sA1 LYS 98 HD3 -0.05 -0.05 -0.11 -0.04 1.68 1.43 2f1sA1 LYS 98 HE2 -0.05 0.02 -0.51 -0.04 2.99 2.41 2f1sA1 LYS 98 HE3 0.00 0.03 -0.32 -0.04 2.99 2.66 2f1sA1 LEU 99 H -0.08 0.61 -0.20 -0.55 8.37 8.16 2f1sA1 LEU 99 HA -0.02 0.00 0.40 -0.75 4.35 3.98 2f1sA1 LEU 99 HB2 -0.09 0.06 0.11 -0.04 1.64 1.68 2f1sA1 LEU 99 HB3 -0.23 0.10 0.13 -0.04 1.64 1.59 2f1sA1 LEU 99 HG -0.04 -0.07 -0.23 -0.04 1.64 1.26 2f1sA1 LEU 99 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2f1sA1 LEU 99 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.68 2f1sA1 MET 100 H -0.14 0.54 -0.15 -0.55 8.47 8.17 2f1sA1 MET 100 HA 0.09 -0.00 0.41 -0.75 4.52 4.25 2f1sA1 MET 100 HB2 0.01 0.11 0.09 -0.04 2.15 2.32 2f1sA1 MET 100 HB3 -0.17 -0.09 -0.04 -0.04 2.03 1.69 2f1sA1 MET 100 HG2 -0.53 0.30 0.03 -0.04 2.63 2.38 2f1sA1 MET 100 HG3 -0.34 -0.03 -0.07 -0.04 2.56 2.07 2f1sA1 MET 100 HE3 -0.04 -0.01 -0.16 -0.04 2.10 1.85 2f1sA1 VAL 101 H 0.01 0.53 -0.20 -0.55 8.24 8.04 2f1sA1 VAL 101 HA -0.08 -0.07 0.46 -0.75 4.13 3.68 2f1sA1 VAL 101 HB 0.02 0.14 0.16 -0.04 2.12 2.41 2f1sA1 VAL 101 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 2f1sA1 VAL 101 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 2f1sA1 CYS 102 H -0.02 0.55 -0.11 -0.55 8.50 8.37 2f1sA1 CYS 102 HA -0.04 0.05 0.34 -0.75 4.58 4.19 2f1sA1 CYS 102 HB2 -0.02 0.06 0.17 -0.04 2.97 3.14 2f1sA1 CYS 102 HB3 -0.02 -0.05 0.01 -0.04 2.97 2.87 2f1sA1 VAL 103 H -0.06 0.71 -0.07 -0.55 8.24 8.27 2f1sA1 VAL 103 HA -0.14 0.02 0.42 -0.75 4.13 3.67 2f1sA1 VAL 103 HB -0.08 0.09 0.10 -0.04 2.12 2.19 2f1sA1 VAL 103 HG13 -0.37 -0.03 -0.16 -0.04 0.97 0.37 2f1sA1 VAL 103 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.87 2f1sA1 GLY 104 H -0.17 0.61 -0.19 -0.55 8.43 8.14 2f1sA1 GLY 104 HA2 -0.74 -0.05 0.46 -0.51 4.01 3.17 2f1sA1 GLY 104 HA3 -0.06 -0.03 0.34 -0.51 4.01 3.74 2f1sA1 GLU 105 H -0.09 0.47 -0.36 -0.55 8.60 8.08 2f1sA1 GLU 105 HA -0.04 0.04 0.60 -0.75 4.29 4.14 2f1sA1 GLU 105 HB2 -0.05 0.15 0.09 -0.04 2.09 2.24 2f1sA1 GLU 105 HB3 -0.03 -0.07 0.16 -0.04 1.99 2.01 2f1sA1 GLU 105 HG2 -0.00 0.24 0.06 -0.04 2.34 2.60 2f1sA1 GLU 105 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2f1sA1 GLU 106 H -0.15 0.48 -0.47 -0.55 8.60 7.92 2f1sA1 GLU 106 HA -0.07 0.14 0.86 -0.75 4.29 4.46 2f1sA1 GLU 106 HB2 -0.13 0.13 0.12 -0.04 2.09 2.17 2f1sA1 GLU 106 HB3 -0.08 -0.12 0.17 -0.04 1.99 1.92 2f1sA1 GLU 106 HG2 -0.06 -0.01 -0.03 -0.04 2.34 2.21 2f1sA1 GLU 106 HG3 -0.08 0.26 -0.01 -0.04 2.34 2.47 2f1sA1 LEU 107 H -0.14 0.37 -0.24 -0.55 8.37 7.82 2f1sA1 LEU 107 HA -0.09 0.08 0.95 -0.75 4.35 4.54 2f1sA1 LEU 107 HB2 -0.16 0.13 0.17 -0.04 1.64 1.74 2f1sA1 LEU 107 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 2f1sA1 LEU 107 HG -0.27 0.11 -0.18 -0.04 1.64 1.25 2f1sA1 LEU 107 HD13 -0.53 -0.03 -0.06 -0.04 0.93 0.27 2f1sA1 LEU 107 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 2f1sA1 ASP 108 H -0.05 0.07 0.17 -0.55 8.40 8.04 2f1sA1 ASP 108 HA -0.05 0.31 0.87 -0.75 4.63 5.00 2f1sA1 ASP 108 HB2 -0.04 -0.04 0.23 -0.04 2.71 2.82 2f1sA1 ASP 108 HB3 -0.04 0.14 0.10 -0.04 2.70 2.86 2f1sA1 SER 109 H -0.04 0.21 0.18 -0.55 8.46 8.26 2f1sA1 SER 109 HA -0.03 0.15 0.42 -0.75 4.49 4.27 2f1sA1 SER 109 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 2f1sA1 SER 109 HB3 -0.03 0.08 0.06 -0.04 3.93 3.99 2f1sA1 SER 110 H -0.03 0.09 -0.08 -0.55 8.46 7.89 2f1sA1 SER 110 HA -0.04 0.14 0.56 -0.75 4.49 4.40 2f1sA1 SER 110 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.93 2f1sA1 SER 110 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 2f1sA1 GLU 111 H -0.04 0.04 -0.25 -0.55 8.60 7.81 2f1sA1 GLU 111 HA -0.06 0.11 0.48 -0.75 4.29 4.08 2f1sA1 GLU 111 HB2 -0.05 0.02 0.18 -0.04 2.09 2.20 2f1sA1 GLU 111 HB3 -0.04 0.05 0.05 -0.04 1.99 2.02 2f1sA1 GLU 111 HG2 -0.02 0.11 0.07 -0.04 2.34 2.46 2f1sA1 GLU 111 HG3 -0.03 -0.09 0.07 -0.04 2.34 2.25 2f1sA1 LEU 112 H -0.04 0.49 -0.17 -0.55 8.37 8.10 2f1sA1 LEU 112 HA 0.01 0.01 0.39 -0.75 4.35 4.01 2f1sA1 LEU 112 HB2 -0.00 0.03 0.04 -0.04 1.64 1.68 2f1sA1 LEU 112 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 2f1sA1 LEU 112 HG 0.01 0.08 -0.17 -0.04 1.64 1.51 2f1sA1 LEU 112 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.91 2f1sA1 LEU 112 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 2f1sA1 ARG 113 H -0.06 0.45 -0.23 -0.55 8.46 8.07 2f1sA1 ARG 113 HA -0.06 0.04 0.46 -0.75 4.34 4.03 2f1sA1 ARG 113 HB2 -0.05 0.05 0.15 -0.04 1.90 2.01 2f1sA1 ARG 113 HB3 -0.07 0.10 0.19 -0.04 1.80 1.98 2f1sA1 ARG 113 HG2 -0.07 -0.01 -0.21 -0.04 1.67 1.34 2f1sA1 ARG 113 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.58 2f1sA1 ARG 113 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2f1sA1 ARG 113 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2f1sA1 ALA 114 H -0.15 0.51 -0.16 -0.55 8.40 8.06 2f1sA1 ALA 114 HA -0.37 0.02 0.38 -0.75 4.34 3.62 2f1sA1 ALA 114 HB3 -0.34 0.03 0.12 -0.04 1.41 1.18 2f1sA1 LEU 115 H -0.22 0.54 -0.18 -0.55 8.37 7.97 2f1sA1 LEU 115 HA -0.21 0.01 0.39 -0.75 4.35 3.79 2f1sA1 LEU 115 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 2f1sA1 LEU 115 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.57 2f1sA1 LEU 115 HG -0.02 0.17 0.03 -0.04 1.64 1.78 2f1sA1 LEU 115 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.91 2f1sA1 LEU 115 HD23 0.22 -0.01 -0.15 -0.04 0.89 0.91 2f1sA1 ARG 116 H -0.09 0.62 -0.15 -0.55 8.46 8.28 2f1sA1 ARG 116 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 2f1sA1 ARG 116 HB2 -0.06 0.15 0.13 -0.04 1.90 2.08 2f1sA1 ARG 116 HB3 -0.03 -0.06 -0.04 -0.04 1.80 1.63 2f1sA1 ARG 116 HG2 -0.02 -0.10 -0.00 -0.04 1.67 1.50 2f1sA1 ARG 116 HG3 -0.03 0.28 0.04 -0.04 1.67 1.93 2f1sA1 ARG 116 HD2 -0.02 -0.11 0.00 -0.04 3.22 3.05 2f1sA1 ARG 116 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 2f1sA1 LEU 117 H -0.16 0.53 -0.24 -0.55 8.37 7.95 2f1sA1 LEU 117 HA -0.01 0.01 0.38 -0.75 4.35 3.97 2f1sA1 LEU 117 HB2 -0.20 0.13 0.15 -0.04 1.64 1.68 2f1sA1 LEU 117 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2f1sA1 LEU 117 HG -0.09 0.29 0.07 -0.04 1.64 1.88 2f1sA1 LEU 117 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 2f1sA1 LEU 117 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2f1sA1 PHE 118 H -0.22 0.58 -0.09 -0.55 8.34 8.05 2f1sA1 PHE 118 HA 0.01 0.02 0.36 -0.75 4.62 4.25 2f1sA1 PHE 118 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 2f1sA1 PHE 118 HB3 0.02 -0.06 0.01 -0.04 3.06 2.99 2f1sA1 PHE 118 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.16 2f1sA1 PHE 118 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2f1sA1 PHE 118 HZ 0.01 0.02 -0.13 -0.04 7.32 7.17 2f1sA1 ALA 119 H 0.10 0.58 -0.19 -0.55 8.40 8.35 2f1sA1 ALA 119 HA 0.08 -0.00 0.41 -0.75 4.34 4.08 2f1sA1 ALA 119 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2f1sA1 CYS 120 H 0.04 0.54 -0.21 -0.55 8.50 8.32 2f1sA1 CYS 120 HA 0.02 0.18 0.32 -0.75 4.58 4.35 2f1sA1 CYS 120 HB2 0.02 0.06 0.04 -0.04 2.97 3.05 2f1sA1 CYS 120 HB3 0.02 -0.06 -0.01 -0.04 2.97 2.88 2f1sA1 ASN 121 H 0.08 0.49 -0.30 -0.55 8.53 8.25 2f1sA1 ASN 121 HA 0.04 0.00 0.45 -0.75 4.76 4.50 2f1sA1 ASN 121 HB2 0.11 0.09 0.15 -0.04 2.88 3.19 2f1sA1 ASN 121 HB3 0.06 -0.06 -0.01 -0.04 2.79 2.73 2f1sA1 ASN 121 HD21 0.10 -0.07 -0.07 -0.04 7.03 6.94 2f1sA1 ASN 121 HD22 0.16 -0.03 -0.08 -0.04 7.74 7.75 2f1sA1 LEU 122 H 0.06 0.51 -0.17 -0.55 8.37 8.22 2f1sA1 LEU 122 HA 0.02 -0.00 0.46 -0.75 4.35 4.08 2f1sA1 LEU 122 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 2f1sA1 LEU 122 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 2f1sA1 LEU 122 HG 0.04 0.08 0.02 -0.04 1.64 1.74 2f1sA1 LEU 122 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.84 2f1sA1 LEU 122 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2f1sA1 ASN 123 H 0.03 0.54 -0.28 -0.55 8.53 8.27 2f1sA1 ASN 123 HA 0.02 0.15 0.72 -0.75 4.76 4.89 2f1sA1 ASN 123 HB2 0.02 0.06 -0.16 -0.04 2.88 2.76 2f1sA1 ASN 123 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 2f1sA1 ASN 123 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 2f1sA1 ASN 123 HD22 0.01 0.04 -0.03 -0.04 7.74 7.73 2f1sA1 PRO 124 HA 0.02 0.16 0.51 -0.51 4.44 4.62 2f1sA1 PRO 124 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 2f1sA1 PRO 124 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2f1sA1 PRO 124 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2f1sA1 PRO 124 HG3 0.02 0.17 0.09 -0.04 2.03 2.26 2f1sA1 PRO 124 HD2 0.01 0.02 0.15 -0.04 3.68 3.82 2f1sA1 PRO 124 HD3 0.02 0.31 -0.18 -0.04 3.65 3.75 2f1sA1 SER 125 H 0.01 0.15 -0.29 -0.55 8.46 7.78 2f1sA1 SER 125 HA 0.01 0.05 0.42 -0.75 4.49 4.22 2f1sA1 SER 125 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 2f1sA1 SER 125 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2f1sA1 LEU 126 H 0.01 0.59 -0.34 -0.55 8.37 8.09 2f1sA1 LEU 126 HA 0.01 0.07 0.41 -0.75 4.35 4.08 2f1sA1 LEU 126 HB2 0.01 0.21 -0.06 -0.04 1.64 1.76 2f1sA1 LEU 126 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.45 2f1sA1 LEU 126 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2f1sA1 LEU 126 HD13 0.01 0.04 -0.10 -0.04 0.93 0.84 2f1sA1 LEU 126 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2f1sA1 SER 127 H 0.01 0.51 -0.34 -0.55 8.46 8.10 2f1sA1 SER 127 HA 0.00 -0.00 0.33 -0.75 4.49 4.07 2f1sA1 SER 127 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 2f1sA1 SER 127 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 2f1sA1 THR 128 H 0.00 0.27 -0.26 -0.55 8.28 7.75 2f1sA1 THR 128 HA 0.00 0.13 0.66 -0.75 4.39 4.43 2f1sA1 THR 128 HB 0.00 -0.03 0.13 -0.04 4.32 4.39 2f1sA1 THR 128 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2f1sA1 ALA 129 H 0.00 0.44 -0.39 -0.55 8.40 7.91 2f1sA1 ALA 129 HA 0.00 0.15 0.86 -0.75 4.34 4.60 2f1sA1 ALA 129 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 2f1sA1 LEU 130 H -0.00 0.33 -0.11 -0.55 8.37 8.04 2f1sA1 LEU 130 HA -0.01 0.06 0.80 -0.75 4.35 4.45 2f1sA1 LEU 130 HB2 -0.01 0.06 -0.02 -0.04 1.64 1.63 2f1sA1 LEU 130 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.58 2f1sA1 LEU 130 HG -0.01 0.04 -0.29 -0.04 1.64 1.33 2f1sA1 LEU 130 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2f1sA1 LEU 130 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 2f1sA1 SER 131 H -0.01 0.26 0.24 -0.55 8.46 8.40 2f1sA1 SER 131 HA -0.01 0.22 0.53 -0.75 4.49 4.48 2f1sA1 SER 131 HB2 -0.00 0.00 0.15 -0.04 3.95 4.05 2f1sA1 SER 131 HB3 -0.00 0.22 -0.25 -0.04 3.93 3.85 2f1sA1 GLU 132 H -0.01 0.22 0.14 -0.55 8.60 8.41 2f1sA1 GLU 132 HA -0.02 0.13 0.41 -0.75 4.29 4.06 2f1sA1 GLU 132 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 2f1sA1 GLU 132 HB3 -0.01 0.02 0.11 -0.04 1.99 2.06 2f1sA1 GLU 132 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 2f1sA1 GLU 132 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 2f1sA1 SER 133 H -0.01 -0.02 -0.52 -0.55 8.46 7.37 2f1sA1 SER 133 HA -0.00 0.24 0.83 -0.75 4.49 4.80 2f1sA1 SER 133 HB2 0.00 -0.01 0.07 -0.04 3.95 3.98 2f1sA1 SER 133 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 2f1sA1 SER 134 H -0.01 0.37 -0.20 -0.55 8.46 8.08 2f1sA1 SER 134 HA -0.00 -0.02 0.43 -0.75 4.49 4.14 2f1sA1 SER 134 HB2 -0.01 0.11 0.17 -0.04 3.95 4.17 2f1sA1 SER 134 HB3 -0.02 0.04 -0.01 -0.04 3.93 3.89 2f1sA1 ARG 135 H -0.00 0.06 0.20 -0.55 8.46 8.17 2f1sA1 ARG 135 HA 0.05 0.21 0.56 -0.75 4.34 4.40 2f1sA1 ARG 135 HB2 -0.02 -0.12 0.10 -0.04 1.90 1.82 2f1sA1 ARG 135 HB3 0.07 -0.04 0.15 -0.04 1.80 1.93 2f1sA1 ARG 135 HG2 0.13 0.07 0.05 -0.04 1.67 1.88 2f1sA1 ARG 135 HG3 0.04 0.10 0.12 -0.04 1.67 1.88 2f1sA1 ARG 135 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.19 2f1sA1 ARG 135 HD3 -0.04 -0.02 0.05 -0.04 3.22 3.17 2f1sA1 PHE 136 H 0.14 0.24 0.16 -0.55 8.34 8.32 2f1sA1 PHE 136 HA -0.07 0.12 0.46 -0.75 4.62 4.37 2f1sA1 PHE 136 HB2 -0.07 0.11 0.19 -0.04 3.15 3.34 2f1sA1 PHE 136 HB3 -0.12 -0.01 0.16 -0.04 3.06 3.05 2f1sA1 PHE 136 HD2 -0.12 0.06 -0.03 -0.04 7.28 7.14 2f1sA1 PHE 136 HE2 -0.07 0.02 -0.04 -0.04 7.38 7.25 2f1sA1 PHE 136 HZ -0.03 -0.00 -0.09 -0.04 7.32 7.16 2f1sA1 VAL 137 H -0.13 0.13 -0.12 -0.55 8.24 7.57 2f1sA1 VAL 137 HA -0.74 0.10 0.35 -0.75 4.13 3.09 2f1sA1 VAL 137 HB -1.07 0.06 0.00 -0.04 2.12 1.06 2f1sA1 VAL 137 HG13 -0.70 0.01 -0.05 -0.04 0.97 0.19 2f1sA1 VAL 137 HG23 -0.18 0.01 -0.13 -0.04 0.95 0.61 2f1sA1 GLU 138 H -0.13 0.09 -0.49 -0.55 8.60 7.52 2f1sA1 GLU 138 HA -0.06 0.10 0.53 -0.75 4.29 4.10 2f1sA1 GLU 138 HB2 -0.05 0.00 0.13 -0.04 2.09 2.14 2f1sA1 GLU 138 HB3 -0.03 0.12 0.06 -0.04 1.99 2.09 2f1sA1 GLU 138 HG2 -0.01 0.10 0.01 -0.04 2.34 2.41 2f1sA1 GLU 138 HG3 -0.04 -0.08 -0.08 -0.04 2.34 2.09 2f1sA1 LEU 139 H -0.18 0.44 -0.14 -0.55 8.37 7.95 2f1sA1 LEU 139 HA -0.09 0.07 0.37 -0.75 4.35 3.95 2f1sA1 LEU 139 HB2 -0.09 0.02 0.02 -0.04 1.64 1.55 2f1sA1 LEU 139 HB3 -0.29 0.11 0.17 -0.04 1.64 1.58 2f1sA1 LEU 139 HG -0.19 -0.03 -0.33 -0.04 1.64 1.06 2f1sA1 LEU 139 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2f1sA1 LEU 139 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2f1sA1 VAL 140 H -0.46 0.57 -0.13 -0.55 8.24 7.67 2f1sA1 VAL 140 HA -0.19 -0.00 0.36 -0.75 4.13 3.55 2f1sA1 VAL 140 HB -0.33 0.11 0.11 -0.04 2.12 1.97 2f1sA1 VAL 140 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.84 2f1sA1 VAL 140 HG23 -0.76 0.03 -0.03 -0.04 0.95 0.15 2f1sA1 LEU 141 H -0.06 0.50 -0.20 -0.55 8.37 8.06 2f1sA1 LEU 141 HA -0.01 -0.00 0.38 -0.75 4.35 3.97 2f1sA1 LEU 141 HB2 -0.03 0.09 0.13 -0.04 1.64 1.78 2f1sA1 LEU 141 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 2f1sA1 LEU 141 HG 0.21 0.15 0.08 -0.04 1.64 2.04 2f1sA1 LEU 141 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 2f1sA1 LEU 141 HD23 -0.54 -0.01 -0.02 -0.04 0.89 0.27 2f1sA1 ALA 142 H -0.05 0.55 -0.22 -0.55 8.40 8.14 2f1sA1 ALA 142 HA -0.00 0.03 0.44 -0.75 4.34 4.05 2f1sA1 ALA 142 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2f1sA1 LEU 143 H -0.03 0.60 -0.15 -0.55 8.37 8.24 2f1sA1 LEU 143 HA 0.01 0.05 0.45 -0.75 4.35 4.10 2f1sA1 LEU 143 HB2 -0.00 0.12 0.11 -0.04 1.64 1.83 2f1sA1 LEU 143 HB3 0.02 -0.13 -0.06 -0.04 1.64 1.42 2f1sA1 LEU 143 HG -0.02 0.14 0.00 -0.04 1.64 1.72 2f1sA1 LEU 143 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 2f1sA1 LEU 143 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2f1sA1 GLU 144 H 0.02 0.60 -0.10 -0.55 8.60 8.57 2f1sA1 GLU 144 HA 0.04 0.19 0.48 -0.75 4.29 4.24 2f1sA1 GLU 144 HB2 0.04 0.13 0.17 -0.04 2.09 2.38 2f1sA1 GLU 144 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 2f1sA1 GLU 144 HG2 0.11 0.00 -0.16 -0.04 2.34 2.25 2f1sA1 GLU 144 HG3 0.13 0.12 -0.10 -0.04 2.34 2.45 2f1sA1 ASN 145 H 0.02 0.53 -0.25 -0.55 8.53 8.28 2f1sA1 ASN 145 HA 0.04 0.03 0.34 -0.75 4.76 4.41 2f1sA1 ASN 145 HB2 0.02 0.11 0.17 -0.04 2.88 3.13 2f1sA1 ASN 145 HB3 0.03 -0.06 0.09 -0.04 2.79 2.81 2f1sA1 ASN 145 HD21 0.06 -0.08 -0.05 -0.04 7.03 6.92 2f1sA1 ASN 145 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 2f1sA1 VAL 146 H 0.02 0.28 -0.41 -0.55 8.24 7.58 2f1sA1 VAL 146 HA 0.01 0.17 0.80 -0.75 4.13 4.35 2f1sA1 VAL 146 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2f1sA1 VAL 146 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 2f1sA1 VAL 146 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2f1sA1 GLY 147 H 0.02 0.45 -0.27 -0.55 8.43 8.09 2f1sA1 GLY 147 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 2f1sA1 GLY 147 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 2f1sA1 LEU 148 H 0.02 0.41 -0.06 -0.55 8.37 8.20 2f1sA1 LEU 148 HA 0.02 0.14 0.70 -0.75 4.35 4.45 2f1sA1 LEU 148 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 2f1sA1 LEU 148 HB3 0.03 -0.13 -0.03 -0.04 1.64 1.47 2f1sA1 LEU 148 HG 0.02 0.09 -0.12 -0.04 1.64 1.58 2f1sA1 LEU 148 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2f1sA1 LEU 148 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2f1sA1 VAL 149 H 0.03 0.30 -0.18 -0.55 8.24 7.84 2f1sA1 VAL 149 HA 0.03 0.24 0.71 -0.75 4.13 4.37 2f1sA1 VAL 149 HB 0.10 0.04 0.15 -0.04 2.12 2.38 2f1sA1 VAL 149 HG13 0.06 -0.06 -0.19 -0.04 0.97 0.74 2f1sA1 VAL 149 HG23 0.09 -0.04 -0.23 -0.04 0.95 0.73 2f1sA1 SER 150 H -0.03 0.70 0.30 -0.55 8.46 8.88 2f1sA1 SER 150 HA -0.12 0.15 0.48 -0.75 4.49 4.26 2f1sA1 SER 150 HB2 -0.08 0.05 0.16 -0.04 3.95 4.04 2f1sA1 SER 150 HB3 -0.03 0.18 -0.19 -0.04 3.93 3.84 2f1sA1 PRO 151 HA -1.14 0.05 0.42 -0.51 4.44 3.26 2f1sA1 PRO 151 HB2 -0.10 0.09 0.03 -0.04 2.28 2.25 2f1sA1 PRO 151 HB3 -0.12 -0.05 0.11 -0.04 2.02 1.91 2f1sA1 PRO 151 HG2 -0.08 0.10 0.07 -0.04 2.03 2.08 2f1sA1 PRO 151 HG3 -0.37 0.00 0.04 -0.04 2.03 1.66 2f1sA1 PRO 151 HD2 -0.14 0.15 0.19 -0.04 3.68 3.84 2f1sA1 PRO 151 HD3 -0.21 0.17 0.17 -0.04 3.65 3.75 2f1sA1 SER 152 H -0.10 0.08 -0.34 -0.55 8.46 7.56 2f1sA1 SER 152 HA -0.01 0.19 0.69 -0.75 4.49 4.62 2f1sA1 SER 152 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.85 2f1sA1 SER 152 HB3 -0.02 0.05 0.05 -0.04 3.93 3.96 2f1sA1 SER 153 H -0.03 0.24 -0.28 -0.55 8.46 7.84 2f1sA1 SER 153 HA 0.04 0.14 0.96 -0.75 4.49 4.88 2f1sA1 SER 153 HB2 0.00 0.10 -0.18 -0.04 3.95 3.84 2f1sA1 SER 153 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2f1sA1 VAL 154 H 0.11 0.21 0.12 -0.55 8.24 8.13 2f1sA1 VAL 154 HA 0.11 0.23 0.98 -0.75 4.13 4.69 2f1sA1 VAL 154 HB 0.17 -0.08 0.15 -0.04 2.12 2.32 2f1sA1 VAL 154 HG13 0.26 0.03 -0.19 -0.04 0.97 1.03 2f1sA1 VAL 154 HG23 0.26 0.01 -0.07 -0.04 0.95 1.11 2f1sA1 SER 155 H 0.06 0.18 0.05 -0.55 8.46 8.20 2f1sA1 SER 155 HA 0.06 0.03 0.30 -0.75 4.49 4.13 2f1sA1 SER 155 HB2 0.03 0.04 0.06 -0.04 3.95 4.05 2f1sA1 SER 155 HB3 0.04 0.04 0.12 -0.04 3.93 4.09 2f1sA1 VAL 156 H 0.05 0.21 -0.25 -0.55 8.24 7.70 2f1sA1 VAL 156 HA 0.04 0.09 0.43 -0.75 4.13 3.94 2f1sA1 VAL 156 HB 0.05 0.08 0.00 -0.04 2.12 2.20 2f1sA1 VAL 156 HG13 0.04 0.00 -0.17 -0.04 0.97 0.81 2f1sA1 VAL 156 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2f1sA1 LEU 157 H 0.08 0.19 -0.20 -0.55 8.37 7.90 2f1sA1 LEU 157 HA 0.11 0.07 0.51 -0.75 4.35 4.28 2f1sA1 LEU 157 HB2 0.10 -0.01 0.09 -0.04 1.64 1.79 2f1sA1 LEU 157 HB3 0.13 0.07 0.01 -0.04 1.64 1.82 2f1sA1 LEU 157 HG 0.26 -0.02 -0.07 -0.04 1.64 1.77 2f1sA1 LEU 157 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 2f1sA1 LEU 157 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 2f1sA1 ALA 158 H 0.09 0.48 -0.10 -0.55 8.40 8.32 2f1sA1 ALA 158 HA 0.08 0.00 0.44 -0.75 4.34 4.10 2f1sA1 ALA 158 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 2f1sA1 ASP 159 H 0.05 0.65 -0.20 -0.55 8.40 8.35 2f1sA1 ASP 159 HA 0.01 -0.00 0.40 -0.75 4.63 4.28 2f1sA1 ASP 159 HB2 0.02 0.18 0.19 -0.04 2.71 3.06 2f1sA1 ASP 159 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.62 2f1sA1 MET 160 H 0.07 0.47 -0.18 -0.55 8.47 8.28 2f1sA1 MET 160 HA 0.01 0.05 0.43 -0.75 4.52 4.26 2f1sA1 MET 160 HB2 0.15 0.09 0.17 -0.04 2.15 2.52 2f1sA1 MET 160 HB3 0.31 -0.06 -0.01 -0.04 2.03 2.23 2f1sA1 MET 160 HG2 0.19 -0.03 -0.03 -0.04 2.63 2.71 2f1sA1 MET 160 HG3 0.08 0.14 0.05 -0.04 2.56 2.80 2f1sA1 MET 160 HE3 0.15 -0.01 -0.03 -0.04 2.10 2.17 2f1sA1 LEU 161 H 0.10 0.60 -0.17 -0.55 8.37 8.36 2f1sA1 LEU 161 HA 0.11 -0.00 0.43 -0.75 4.35 4.14 2f1sA1 LEU 161 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 2f1sA1 LEU 161 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 2f1sA1 LEU 161 HG 0.12 0.11 0.01 -0.04 1.64 1.84 2f1sA1 LEU 161 HD13 0.07 -0.03 -0.24 -0.04 0.93 0.69 2f1sA1 LEU 161 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2f1sA1 ARG 162 H 0.04 0.58 -0.24 -0.55 8.46 8.28 2f1sA1 ARG 162 HA 0.02 -0.07 0.33 -0.75 4.34 3.87 2f1sA1 ARG 162 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 2f1sA1 ARG 162 HB3 -0.00 0.16 0.14 -0.04 1.80 2.06 2f1sA1 ARG 162 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 2f1sA1 ARG 162 HG3 0.00 -0.07 0.00 -0.04 1.67 1.56 2f1sA1 ARG 162 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.17 2f1sA1 ARG 162 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2f1sA1 THR 163 H -0.04 0.54 -0.16 -0.55 8.28 8.07 2f1sA1 THR 163 HA -0.09 0.02 0.37 -0.75 4.39 3.94 2f1sA1 THR 163 HB -0.44 0.12 0.14 -0.04 4.32 4.09 2f1sA1 THR 163 HG23 -0.58 -0.02 -0.05 -0.04 1.22 0.53 2f1sA1 LEU 164 H 0.13 0.38 -0.34 -0.55 8.37 7.99 2f1sA1 LEU 164 HA 0.24 0.05 0.47 -0.75 4.35 4.36 2f1sA1 LEU 164 HB2 0.29 0.07 0.11 -0.04 1.64 2.07 2f1sA1 LEU 164 HB3 0.11 0.08 0.12 -0.04 1.64 1.91 2f1sA1 LEU 164 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 2f1sA1 LEU 164 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 2f1sA1 LEU 164 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 2f1sA1 ARG 165 H 0.04 0.44 -0.65 -0.55 8.46 7.74 2f1sA1 ARG 165 HA 0.02 0.10 0.29 -0.75 4.34 3.99 2f1sA1 ARG 165 HB2 0.03 0.22 0.29 -0.04 1.90 2.40 2f1sA1 ARG 165 HB3 0.02 -0.12 0.24 -0.04 1.80 1.90 2f1sA1 ARG 165 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2f1sA1 ARG 165 HG3 0.03 0.16 -0.31 -0.04 1.67 1.50 2f1sA1 ARG 165 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2f1sA1 ARG 165 HD3 0.01 -0.07 0.02 -0.04 3.22 3.15 2f1sA1 ARG 166 H 0.04 0.43 -0.24 -0.55 8.46 8.14 2f1sA1 ARG 166 HA 0.01 0.13 0.70 -0.75 4.34 4.42 2f1sA1 ARG 166 HB2 0.02 0.09 0.17 -0.04 1.90 2.13 2f1sA1 ARG 166 HB3 -0.01 -0.17 0.17 -0.04 1.80 1.75 2f1sA1 ARG 166 HG2 0.01 0.13 -0.12 -0.04 1.67 1.65 2f1sA1 ARG 166 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 2f1sA1 ARG 166 HD2 -0.00 0.07 -0.02 -0.04 3.22 3.22 2f1sA1 ARG 166 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2f1sA1 LEU 167 H 0.01 0.53 -0.18 -0.55 8.37 8.18 2f1sA1 LEU 167 HA 0.01 0.05 0.33 -0.75 4.35 3.99 2f1sA1 LEU 167 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 2f1sA1 LEU 167 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2f1sA1 LEU 167 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2f1sA1 LEU 167 HD13 0.01 0.04 -0.11 -0.04 0.93 0.83 2f1sA1 LEU 167 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2f1sA1 ASP 168 H 0.00 0.13 -0.23 -0.55 8.40 7.76 2f1sA1 ASP 168 HA 0.01 0.11 0.46 -0.75 4.63 4.45 2f1sA1 ASP 168 HB2 -0.00 0.05 0.00 -0.04 2.71 2.72 2f1sA1 ASP 168 HB3 -0.00 0.04 0.08 -0.04 2.70 2.77 2f1sA1 LEU 169 H -0.01 0.17 -0.20 -0.55 8.37 7.79 2f1sA1 LEU 169 HA -0.01 0.08 0.45 -0.75 4.35 4.11 2f1sA1 LEU 169 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 2f1sA1 LEU 169 HB3 -0.05 -0.00 -0.00 -0.04 1.64 1.54 2f1sA1 LEU 169 HG -0.04 -0.09 0.03 -0.04 1.64 1.50 2f1sA1 LEU 169 HD13 -0.11 0.04 -0.04 -0.04 0.93 0.78 2f1sA1 LEU 169 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.75 2f1sA1 CYS 170 H 0.02 0.58 -0.09 -0.55 8.50 8.46 2f1sA1 CYS 170 HA 0.05 -0.01 0.43 -0.75 4.58 4.30 2f1sA1 CYS 170 HB2 0.03 0.02 -0.08 -0.04 2.97 2.90 2f1sA1 CYS 170 HB3 0.02 0.06 0.08 -0.04 2.97 3.08 2f1sA1 GLN 171 H 0.02 0.58 -0.29 -0.55 8.47 8.23 2f1sA1 GLN 171 HA 0.03 -0.02 0.40 -0.75 4.36 4.02 2f1sA1 GLN 171 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 2f1sA1 GLN 171 HB3 0.02 0.14 0.14 -0.04 2.02 2.27 2f1sA1 GLN 171 HG2 0.03 -0.01 -0.18 -0.04 2.40 2.20 2f1sA1 GLN 171 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 2f1sA1 GLN 171 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2f1sA1 GLN 171 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.61 2f1sA1 GLN 172 H 0.03 0.42 -0.22 -0.55 8.47 8.16 2f1sA1 GLN 172 HA 0.06 0.02 0.49 -0.75 4.36 4.18 2f1sA1 GLN 172 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 2f1sA1 GLN 172 HB3 0.04 -0.05 0.00 -0.04 2.02 1.97 2f1sA1 GLN 172 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 2f1sA1 GLN 172 HG3 0.01 0.24 0.09 -0.04 2.39 2.69 2f1sA1 GLN 172 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.84 2f1sA1 GLN 172 HE22 -0.01 0.00 -0.15 -0.04 7.69 7.49 2f1sA1 LEU 173 H 0.07 0.45 -0.26 -0.55 8.37 8.09 2f1sA1 LEU 173 HA 0.18 0.05 0.51 -0.75 4.35 4.33 2f1sA1 LEU 173 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 2f1sA1 LEU 173 HB3 0.13 -0.08 -0.08 -0.04 1.64 1.56 2f1sA1 LEU 173 HG 0.11 -0.03 -0.03 -0.04 1.64 1.65 2f1sA1 LEU 173 HD13 0.06 0.01 -0.13 -0.04 0.93 0.84 2f1sA1 LEU 173 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 2f1sA1 VAL 174 H 0.07 0.59 -0.00 -0.55 8.24 8.35 2f1sA1 VAL 174 HA 0.07 -0.02 0.42 -0.75 4.13 3.85 2f1sA1 VAL 174 HB 0.04 0.07 0.15 -0.04 2.12 2.34 2f1sA1 VAL 174 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2f1sA1 VAL 174 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 2f1sA1 GLU 175 H 0.07 0.69 -0.12 -0.55 8.60 8.69 2f1sA1 GLU 175 HA 0.03 0.01 0.33 -0.75 4.29 3.90 2f1sA1 GLU 175 HB2 0.07 0.11 0.15 -0.04 2.09 2.37 2f1sA1 GLU 175 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 2f1sA1 GLU 175 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2f1sA1 GLU 175 HG3 0.03 0.06 0.07 -0.04 2.34 2.47 2f1sA1 TYR 176 H 0.19 0.53 -0.17 -0.55 8.29 8.29 2f1sA1 TYR 176 HA 0.04 0.00 0.48 -0.75 4.56 4.33 2f1sA1 TYR 176 HB2 0.06 0.02 0.12 -0.04 3.06 3.22 2f1sA1 TYR 176 HB3 0.07 0.09 0.18 -0.04 2.98 3.28 2f1sA1 TYR 176 HD2 0.09 0.01 -0.08 -0.04 7.15 7.12 2f1sA1 TYR 176 HE2 0.09 0.00 -0.09 -0.04 6.85 6.81 2f1sA1 GLU 177 H 0.11 0.55 -0.16 -0.55 8.60 8.55 2f1sA1 GLU 177 HA -0.26 0.05 0.37 -0.75 4.29 3.69 2f1sA1 GLU 177 HB2 0.12 -0.09 0.11 -0.04 2.09 2.19 2f1sA1 GLU 177 HB3 0.03 0.09 0.13 -0.04 1.99 2.20 2f1sA1 GLU 177 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 2f1sA1 GLU 177 HG3 -0.01 0.20 0.12 -0.04 2.34 2.61 2f1sA1 GLN 178 H -0.04 0.56 -0.12 -0.55 8.47 8.32 2f1sA1 GLN 178 HA -0.05 0.03 0.53 -0.75 4.36 4.12 2f1sA1 GLN 178 HB2 -0.02 0.10 0.16 -0.04 2.15 2.35 2f1sA1 GLN 178 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 2f1sA1 GLN 178 HG2 -0.00 0.12 0.07 -0.04 2.40 2.55 2f1sA1 GLN 178 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.29 2f1sA1 GLN 178 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 2f1sA1 GLN 178 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 2f1sA1 GLN 179 H -0.10 0.57 -0.12 -0.55 8.47 8.27 2f1sA1 GLN 179 HA -0.06 0.02 0.41 -0.75 4.36 3.97 2f1sA1 GLN 179 HB2 -0.14 0.10 0.22 -0.04 2.15 2.29 2f1sA1 GLN 179 HB3 -0.06 -0.06 -0.01 -0.04 2.02 1.85 2f1sA1 GLN 179 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.32 2f1sA1 GLN 179 HG3 -0.02 0.05 0.06 -0.04 2.39 2.44 2f1sA1 GLN 179 HE21 0.05 -0.04 -0.09 -0.04 6.97 6.85 2f1sA1 GLN 179 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2f1sA1 GLU 180 H -0.36 0.65 -0.03 -0.55 8.60 8.31 2f1sA1 GLU 180 HA -0.14 -0.02 0.43 -0.75 4.29 3.80 2f1sA1 GLU 180 HB2 -0.70 -0.05 0.14 -0.04 2.09 1.43 2f1sA1 GLU 180 HB3 -0.39 0.11 0.21 -0.04 1.99 1.87 2f1sA1 GLU 180 HG2 -0.08 0.10 0.04 -0.04 2.34 2.36 2f1sA1 GLU 180 HG3 -0.09 0.02 -0.15 -0.04 2.34 2.08 2f1sA1 GLN 181 H -0.12 0.48 -0.21 -0.55 8.47 8.07 2f1sA1 GLN 181 HA -0.05 0.01 0.37 -0.75 4.36 3.93 2f1sA1 GLN 181 HB2 -0.06 0.12 0.19 -0.04 2.15 2.37 2f1sA1 GLN 181 HB3 -0.04 -0.05 -0.00 -0.04 2.02 1.89 2f1sA1 GLN 181 HG2 -0.04 -0.05 0.08 -0.04 2.40 2.34 2f1sA1 GLN 181 HG3 -0.06 0.11 0.13 -0.04 2.39 2.53 2f1sA1 GLN 181 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 2f1sA1 GLN 181 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.65 2f1sA1 ALA 182 H -0.06 0.34 -0.29 -0.55 8.40 7.85 2f1sA1 ALA 182 HA -0.02 0.03 0.51 -0.75 4.34 4.11 2f1sA1 ALA 182 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 2f1sA1 ARG 183 H -0.04 0.35 -0.38 -0.55 8.46 7.83 2f1sA1 ARG 183 HA -0.02 0.04 0.29 -0.75 4.34 3.90