============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 89.730 56.914 117.149 -99.200 -91.000 PHE 14 1.000 85.477 52.176 109.570 -99.200 -91.000 PHE 17 1.000 78.994 49.590 116.604 -99.200 -91.000 PHE 61 1.000 89.157 49.145 106.181 -99.200 -91.000 PHE 64 1.000 86.823 56.211 112.290 -99.200 -91.000 PHE 82 1.000 83.883 61.423 140.188 -99.200 -91.000 PHE 85 1.000 82.632 69.453 141.781 -99.200 -91.000 TYR 92 0.840 79.622 55.334 143.697 -99.200 -91.000 HIS 100 0.900 82.275 71.044 152.037 -99.200 -91.000 TYR 129 0.840 85.652 59.363 134.970 -99.200 -91.000 PHE 132 1.000 82.121 65.130 137.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfxS1 GLN 3 HA -0.03 -0.03 0.13 -0.75 4.36 3.68 1xfxS1 LEU 4 H -0.04 0.17 0.05 -0.55 8.37 8.00 1xfxS1 LEU 4 HA 0.02 -0.05 0.34 -0.75 4.35 3.91 1xfxS1 THR 5 H 0.04 0.04 0.16 -0.55 8.28 7.98 1xfxS1 THR 5 HA 0.02 0.22 0.54 -0.75 4.39 4.41 1xfxS1 THR 5 HB 0.02 0.15 0.15 -0.04 4.32 4.59 1xfxS1 THR 5 HG23 0.04 -0.05 0.08 -0.04 1.22 1.24 1xfxS1 GLU 6 H 0.02 0.17 0.17 -0.55 8.60 8.42 1xfxS1 GLU 6 HA 0.03 0.18 0.42 -0.75 4.29 4.17 1xfxS1 GLU 6 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 1xfxS1 GLU 6 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 1xfxS1 GLU 6 HG2 0.02 0.05 0.14 -0.04 2.34 2.50 1xfxS1 GLU 6 HG3 0.02 -0.31 0.15 -0.04 2.34 2.16 1xfxS1 GLU 7 H 0.03 0.13 -0.01 -0.55 8.60 8.20 1xfxS1 GLU 7 HA 0.03 0.06 0.39 -0.75 4.29 4.01 1xfxS1 GLU 7 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 1xfxS1 GLU 7 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 1xfxS1 GLU 7 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1xfxS1 GLU 7 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1xfxS1 GLN 8 H 0.05 -0.04 -0.52 -0.55 8.47 7.41 1xfxS1 GLN 8 HA 0.04 0.05 0.32 -0.75 4.36 4.02 1xfxS1 GLN 8 HB2 0.07 -0.11 0.11 -0.04 2.15 2.19 1xfxS1 GLN 8 HB3 0.10 0.29 0.03 -0.04 2.02 2.40 1xfxS1 GLN 8 HG2 0.27 0.09 -0.03 -0.04 2.40 2.69 1xfxS1 GLN 8 HG3 0.28 0.02 0.13 -0.04 2.39 2.77 1xfxS1 GLN 8 HE21 0.06 0.07 0.02 -0.04 6.97 7.08 1xfxS1 GLN 8 HE22 0.07 -0.05 0.04 -0.04 7.69 7.71 1xfxS1 ILE 9 H 0.09 0.44 -0.79 -0.55 8.25 7.44 1xfxS1 ILE 9 HA 0.30 0.14 0.68 -0.75 4.18 4.55 1xfxS1 ILE 9 HB 0.07 0.05 0.20 -0.04 1.89 2.17 1xfxS1 ILE 9 HG12 0.06 0.53 0.00 -0.04 1.49 2.05 1xfxS1 ILE 9 HG13 0.04 -0.10 -0.11 -0.04 1.21 1.00 1xfxS1 ILE 9 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 1xfxS1 ILE 9 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.67 1xfxS1 ALA 10 H 0.07 0.46 0.14 -0.55 8.40 8.53 1xfxS1 ALA 10 HA 0.08 0.00 0.35 -0.75 4.34 4.03 1xfxS1 ALA 10 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1xfxS1 GLU 11 H 0.01 0.38 -0.35 -0.55 8.60 8.10 1xfxS1 GLU 11 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1xfxS1 GLU 11 HB2 -0.31 0.09 0.05 -0.04 2.09 1.87 1xfxS1 GLU 11 HB3 -0.23 0.03 -0.02 -0.04 1.99 1.74 1xfxS1 GLU 11 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 1xfxS1 GLU 11 HG3 -0.05 0.09 0.05 -0.04 2.34 2.39 1xfxS1 PHE 12 H 0.03 0.28 -0.14 -0.55 8.34 7.96 1xfxS1 PHE 12 HA 0.27 0.01 0.33 -0.75 4.62 4.48 1xfxS1 PHE 12 HB2 0.11 0.10 0.19 -0.04 3.15 3.51 1xfxS1 PHE 12 HB3 0.37 -0.04 0.14 -0.04 3.06 3.50 1xfxS1 PHE 12 HD2 0.21 0.16 0.17 -0.04 7.28 7.78 1xfxS1 PHE 12 HE2 0.01 -0.05 0.02 -0.04 7.38 7.32 1xfxS1 PHE 12 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.23 1xfxS1 LYS 13 H 0.20 0.24 -1.07 -0.55 8.42 7.24 1xfxS1 LYS 13 HA 0.30 0.14 0.85 -0.75 4.32 4.86 1xfxS1 LYS 13 HB2 0.17 0.07 0.04 -0.04 1.87 2.11 1xfxS1 LYS 13 HB3 0.18 -0.04 -0.03 -0.04 1.79 1.87 1xfxS1 LYS 13 HG2 0.15 -0.06 -0.06 -0.04 1.46 1.45 1xfxS1 LYS 13 HG3 0.29 -0.03 0.00 -0.04 1.46 1.68 1xfxS1 LYS 13 HD2 0.24 0.07 -0.42 -0.04 1.69 1.53 1xfxS1 LYS 13 HD3 0.14 -0.08 -0.13 -0.04 1.68 1.57 1xfxS1 LYS 13 HE2 0.13 0.11 0.15 -0.04 2.99 3.34 1xfxS1 LYS 13 HE3 0.25 0.06 -0.03 -0.04 2.99 3.22 1xfxS1 GLU 14 H 0.12 0.74 0.31 -0.55 8.60 9.22 1xfxS1 GLU 14 HA 0.10 -0.04 0.41 -0.75 4.29 4.01 1xfxS1 GLU 14 HB2 0.06 0.11 0.31 -0.04 2.09 2.53 1xfxS1 GLU 14 HB3 0.06 -0.01 0.01 -0.04 1.99 2.02 1xfxS1 GLU 14 HG2 0.07 -0.03 0.11 -0.04 2.34 2.45 1xfxS1 GLU 14 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1xfxS1 ALA 15 H 0.10 0.74 -0.12 -0.55 8.40 8.58 1xfxS1 ALA 15 HA 0.10 0.03 0.44 -0.75 4.34 4.16 1xfxS1 ALA 15 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1xfxS1 PHE 16 H 0.21 0.13 -0.41 -0.55 8.34 7.72 1xfxS1 PHE 16 HA -0.27 0.02 0.29 -0.75 4.62 3.90 1xfxS1 PHE 16 HB2 -0.50 0.15 0.14 -0.04 3.15 2.90 1xfxS1 PHE 16 HB3 -0.05 -0.02 0.14 -0.04 3.06 3.09 1xfxS1 PHE 16 HD2 -0.69 -0.00 -0.15 -0.04 7.28 6.40 1xfxS1 PHE 16 HE2 -0.53 -0.02 -0.19 -0.04 7.38 6.59 1xfxS1 PHE 16 HZ -0.28 -0.01 -0.29 -0.04 7.32 6.70 1xfxS1 SER 17 H 0.16 0.72 -0.38 -0.55 8.46 8.41 1xfxS1 SER 17 HA -0.12 0.04 0.48 -0.75 4.49 4.14 1xfxS1 SER 17 HB2 0.11 0.09 0.06 -0.04 3.95 4.17 1xfxS1 SER 17 HB3 0.07 -0.05 -0.06 -0.04 3.93 3.85 1xfxS1 LEU 18 H 0.11 0.51 0.01 -0.55 8.37 8.46 1xfxS1 LEU 18 HA -0.02 -0.05 0.31 -0.75 4.35 3.84 1xfxS1 LEU 18 HB2 0.20 0.25 0.24 -0.04 1.64 2.29 1xfxS1 LEU 18 HB3 0.46 0.04 -0.05 -0.04 1.64 2.05 1xfxS1 LEU 18 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1xfxS1 LEU 18 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 1xfxS1 LEU 18 HD23 -0.16 -0.02 0.09 -0.04 0.89 0.76 1xfxS1 PHE 19 H 0.20 0.27 -0.95 -0.55 8.34 7.31 1xfxS1 PHE 19 HA -0.11 0.11 0.79 -0.75 4.62 4.66 1xfxS1 PHE 19 HB2 -0.19 0.12 -0.05 -0.04 3.15 2.99 1xfxS1 PHE 19 HB3 -0.13 -0.11 0.10 -0.04 3.06 2.88 1xfxS1 PHE 19 HD2 -0.07 -0.02 -0.17 -0.04 7.28 6.98 1xfxS1 PHE 19 HE2 -0.03 -0.05 -0.07 -0.04 7.38 7.19 1xfxS1 PHE 19 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1xfxS1 ASP 20 H -0.12 0.98 -0.25 -0.55 8.40 8.47 1xfxS1 ASP 20 HA -0.21 -0.01 0.59 -0.75 4.63 4.24 1xfxS1 ASP 20 HB2 -0.36 0.15 0.06 -0.04 2.71 2.51 1xfxS1 ASP 20 HB3 -0.14 0.06 0.14 -0.04 2.70 2.72 1xfxS1 LYS 21 H -0.10 0.19 -0.09 -0.55 8.42 7.86 1xfxS1 LYS 21 HA -0.09 0.12 0.33 -0.75 4.32 3.93 1xfxS1 LYS 21 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 1xfxS1 LYS 21 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.73 1xfxS1 LYS 21 HG2 -0.09 0.08 -0.00 -0.04 1.46 1.41 1xfxS1 LYS 21 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1xfxS1 LYS 21 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 1xfxS1 LYS 21 HD3 -0.07 0.04 -0.00 -0.04 1.68 1.61 1xfxS1 LYS 21 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 1xfxS1 LYS 21 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1xfxS1 ASP 22 H -0.06 0.08 -0.01 -0.55 8.40 7.86 1xfxS1 ASP 22 HA -0.03 0.09 0.40 -0.75 4.63 4.33 1xfxS1 ASP 22 HB2 -0.02 0.02 0.18 -0.04 2.71 2.85 1xfxS1 ASP 22 HB3 -0.03 0.00 0.14 -0.04 2.70 2.77 1xfxS1 GLY 23 H -0.04 0.93 0.11 -0.55 8.43 8.89 1xfxS1 GLY 23 HA2 -0.03 0.17 0.14 -0.51 4.01 3.78 1xfxS1 GLY 23 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.79 1xfxS1 ASP 24 H -0.03 0.79 0.48 -0.55 8.40 9.09 1xfxS1 ASP 24 HA 0.04 0.05 0.50 -0.75 4.63 4.47 1xfxS1 ASP 24 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1xfxS1 ASP 24 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1xfxS1 GLY 25 H -0.06 -0.26 0.22 -0.55 8.43 7.78 1xfxS1 GLY 25 HA2 -0.43 0.13 0.26 -0.51 4.01 3.46 1xfxS1 GLY 25 HA3 -0.08 0.01 0.39 -0.51 4.01 3.82 1xfxS1 THR 26 H -0.10 -0.15 0.22 -0.55 8.28 7.71 1xfxS1 THR 26 HA 0.05 0.38 1.03 -0.75 4.39 5.09 1xfxS1 THR 26 HB 0.03 0.13 -0.14 -0.04 4.32 4.29 1xfxS1 THR 26 HG23 0.04 -0.04 -0.22 -0.04 1.22 0.96 1xfxS1 ILE 27 H 0.05 0.51 0.27 -0.55 8.25 8.54 1xfxS1 ILE 27 HA -0.14 0.10 1.10 -0.75 4.18 4.49 1xfxS1 ILE 27 HB -0.22 -0.08 -0.03 -0.04 1.89 1.52 1xfxS1 ILE 27 HG12 0.16 0.04 0.03 -0.04 1.49 1.67 1xfxS1 ILE 27 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 1xfxS1 ILE 27 HG23 -0.81 0.01 -0.30 -0.04 0.93 -0.21 1xfxS1 ILE 27 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.50 1xfxS1 THR 28 H -0.07 0.06 0.17 -0.55 8.28 7.89 1xfxS1 THR 28 HA -0.01 0.27 0.51 -0.75 4.39 4.40 1xfxS1 THR 28 HB -0.01 -0.05 0.27 -0.04 4.32 4.49 1xfxS1 THR 28 HG23 -0.03 0.04 0.12 -0.04 1.22 1.30 1xfxS1 THR 29 H -0.00 0.13 0.22 -0.55 8.28 8.08 1xfxS1 THR 29 HA 0.01 0.25 0.57 -0.75 4.39 4.47 1xfxS1 THR 29 HB 0.00 -0.11 0.19 -0.04 4.32 4.37 1xfxS1 THR 29 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 1xfxS1 LYS 30 H -0.00 0.00 0.13 -0.55 8.42 7.99 1xfxS1 LYS 30 HA 0.00 0.12 0.35 -0.75 4.32 4.04 1xfxS1 LYS 30 HB2 -0.00 0.00 -0.01 -0.04 1.87 1.81 1xfxS1 LYS 30 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 1xfxS1 LYS 30 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1xfxS1 LYS 30 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 1xfxS1 LYS 30 HD2 -0.00 0.08 0.10 -0.04 1.69 1.83 1xfxS1 LYS 30 HD3 -0.00 0.00 0.26 -0.04 1.68 1.89 1xfxS1 LYS 30 HE2 -0.01 -0.06 0.08 -0.04 2.99 2.95 1xfxS1 LYS 30 HE3 -0.01 0.08 0.06 -0.04 2.99 3.08 1xfxS1 GLU 31 H -0.02 -0.09 -0.53 -0.55 8.60 7.41 1xfxS1 GLU 31 HA -0.00 0.10 0.37 -0.75 4.29 4.01 1xfxS1 GLU 31 HB2 -0.06 -0.24 0.01 -0.04 2.09 1.76 1xfxS1 GLU 31 HB3 -0.12 0.17 -0.08 -0.04 1.99 1.92 1xfxS1 GLU 31 HG2 -0.04 0.33 0.17 -0.04 2.34 2.77 1xfxS1 GLU 31 HG3 -0.04 -0.10 0.07 -0.04 2.34 2.23 1xfxS1 LEU 32 H -0.02 0.25 -0.46 -0.55 8.37 7.59 1xfxS1 LEU 32 HA -0.05 0.04 0.40 -0.75 4.35 3.98 1xfxS1 LEU 32 HB2 0.04 0.07 0.15 -0.04 1.64 1.85 1xfxS1 LEU 32 HB3 0.03 0.06 0.21 -0.04 1.64 1.90 1xfxS1 LEU 32 HG 0.09 -0.00 -0.17 -0.04 1.64 1.52 1xfxS1 LEU 32 HD13 0.18 -0.02 0.01 -0.04 0.93 1.06 1xfxS1 LEU 32 HD23 0.13 0.01 0.02 -0.04 0.89 1.01 1xfxS1 GLY 33 H 0.00 0.48 -0.03 -0.55 8.43 8.34 1xfxS1 GLY 33 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 1xfxS1 GLY 33 HA3 0.00 -0.05 0.27 -0.51 4.01 3.72 1xfxS1 THR 34 H -0.03 0.21 -0.71 -0.55 8.28 7.21 1xfxS1 THR 34 HA -0.06 0.06 0.53 -0.75 4.39 4.16 1xfxS1 THR 34 HB 0.07 0.11 0.04 -0.04 4.32 4.49 1xfxS1 THR 34 HG23 0.10 -0.04 -0.04 -0.04 1.22 1.21 1xfxS1 VAL 35 H -0.15 0.48 -0.00 -0.55 8.24 8.02 1xfxS1 VAL 35 HA -0.65 -0.00 0.18 -0.75 4.13 2.90 1xfxS1 VAL 35 HB -0.11 0.09 0.11 -0.04 2.12 2.18 1xfxS1 VAL 35 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 1xfxS1 VAL 35 HG23 -0.28 0.10 0.01 -0.04 0.95 0.74 1xfxS1 ARG 37 HA -0.02 0.40 0.35 -0.75 4.34 4.31 1xfxS1 ARG 37 HB2 -0.05 0.07 0.21 -0.04 1.90 2.09 1xfxS1 ARG 37 HB3 -0.03 -0.09 -0.01 -0.04 1.80 1.62 1xfxS1 ARG 37 HG2 -0.01 0.01 0.12 -0.04 1.67 1.74 1xfxS1 ARG 37 HG3 -0.01 0.06 0.11 -0.04 1.67 1.79 1xfxS1 ARG 37 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1xfxS1 ARG 37 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 1xfxS1 SER 38 H -0.18 0.61 -0.33 -0.55 8.46 8.02 1xfxS1 SER 38 HA -0.06 -0.06 0.36 -0.75 4.49 3.98 1xfxS1 SER 38 HB2 -0.12 -0.14 0.06 -0.04 3.95 3.71 1xfxS1 SER 38 HB3 -0.46 0.14 0.11 -0.04 3.93 3.68 1xfxS1 LEU 39 H -0.10 0.42 0.15 -0.55 8.37 8.30 1xfxS1 LEU 39 HA -0.07 -0.00 0.46 -0.75 4.35 3.98 1xfxS1 LEU 39 HB2 0.01 0.10 -0.11 -0.04 1.64 1.60 1xfxS1 LEU 39 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.49 1xfxS1 LEU 39 HG -0.04 0.13 -0.03 -0.04 1.64 1.65 1xfxS1 LEU 39 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 1xfxS1 LEU 39 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.67 1xfxS1 GLY 40 H -0.04 0.75 -0.59 -0.55 8.43 8.00 1xfxS1 GLY 40 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1xfxS1 GLY 40 HA3 -0.02 -0.01 0.54 -0.51 4.01 4.01 1xfxS1 GLN 41 H -0.01 0.11 -0.15 -0.55 8.47 7.87 1xfxS1 GLN 41 HA 0.00 0.16 0.74 -0.75 4.36 4.52 1xfxS1 GLN 41 HB2 0.04 0.01 -0.18 -0.04 2.15 1.98 1xfxS1 GLN 41 HB3 0.03 -0.11 0.02 -0.04 2.02 1.92 1xfxS1 GLN 41 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.33 1xfxS1 GLN 41 HG3 0.03 0.07 -0.31 -0.04 2.39 2.14 1xfxS1 GLN 41 HE21 0.15 -0.00 -0.08 -0.04 6.97 7.00 1xfxS1 GLN 41 HE22 0.07 0.02 -0.12 -0.04 7.69 7.62 1xfxS1 ASN 42 H 0.01 0.06 -0.06 -0.55 8.53 7.99 1xfxS1 ASN 42 HA 0.00 0.18 0.32 -0.75 4.76 4.52 1xfxS1 ASN 42 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 1xfxS1 ASN 42 HB3 -0.01 0.33 -0.07 -0.04 2.79 3.00 1xfxS1 ASN 42 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.86 1xfxS1 ASN 42 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.68 1xfxS1 PRO 43 HA 0.01 0.01 0.43 -0.51 4.44 4.38 1xfxS1 PRO 43 HB2 0.02 -0.01 -0.20 -0.04 2.28 2.04 1xfxS1 PRO 43 HB3 0.02 0.07 -0.03 -0.04 2.02 2.04 1xfxS1 PRO 43 HG2 0.02 -0.02 -0.05 -0.04 2.03 1.94 1xfxS1 PRO 43 HG3 0.03 0.09 -0.06 -0.04 2.03 2.06 1xfxS1 PRO 43 HD2 0.01 0.28 0.12 -0.04 3.68 4.05 1xfxS1 PRO 43 HD3 0.03 0.10 0.02 -0.04 3.65 3.76 1xfxS1 THR 44 H 0.00 0.06 0.13 -0.55 8.28 7.92 1xfxS1 THR 44 HA 0.00 0.26 0.60 -0.75 4.39 4.50 1xfxS1 THR 44 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 1xfxS1 THR 44 HG23 -0.00 0.06 0.07 -0.04 1.22 1.30 1xfxS1 GLU 45 H 0.00 0.21 0.16 -0.55 8.60 8.42 1xfxS1 GLU 45 HA 0.00 0.13 0.35 -0.75 4.29 4.01 1xfxS1 GLU 45 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1xfxS1 GLU 45 HB3 0.00 0.03 0.05 -0.04 1.99 2.04 1xfxS1 GLU 45 HG2 0.00 0.06 0.08 -0.04 2.34 2.44 1xfxS1 GLU 45 HG3 0.00 0.01 0.14 -0.04 2.34 2.45 1xfxS1 ALA 46 H 0.00 0.02 -0.30 -0.55 8.40 7.57 1xfxS1 ALA 46 HA 0.00 0.19 0.75 -0.75 4.34 4.53 1xfxS1 ALA 46 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1xfxS1 GLU 47 H 0.00 0.02 -0.11 -0.55 8.60 7.97 1xfxS1 GLU 47 HA 0.00 0.07 0.46 -0.75 4.29 4.07 1xfxS1 GLU 47 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 1xfxS1 GLU 47 HB3 0.01 -0.24 0.15 -0.04 1.99 1.87 1xfxS1 GLU 47 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1xfxS1 GLU 47 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 1xfxS1 LEU 48 H 0.01 0.30 -0.59 -0.55 8.37 7.55 1xfxS1 LEU 48 HA 0.02 0.11 0.35 -0.75 4.35 4.07 1xfxS1 LEU 48 HB2 0.01 0.11 -0.15 -0.04 1.64 1.57 1xfxS1 LEU 48 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 1xfxS1 LEU 48 HG 0.02 -0.04 -0.07 -0.04 1.64 1.51 1xfxS1 LEU 48 HD13 0.03 0.01 -0.05 -0.04 0.93 0.89 1xfxS1 LEU 48 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1xfxS1 GLN 49 H 0.01 0.23 -0.33 -0.55 8.47 7.83 1xfxS1 GLN 49 HA 0.02 0.11 0.67 -0.75 4.36 4.40 1xfxS1 GLN 49 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 1xfxS1 GLN 49 HB3 0.01 -0.04 -0.00 -0.04 2.02 1.94 1xfxS1 GLN 49 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1xfxS1 GLN 49 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 1xfxS1 GLN 49 HE21 0.01 0.27 0.10 -0.04 6.97 7.31 1xfxS1 GLN 49 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.56 1xfxS1 ASP 50 H 0.01 0.19 -0.02 -0.55 8.40 8.03 1xfxS1 ASP 50 HA 0.01 -0.02 0.10 -0.75 4.63 3.96 1xfxS1 ASP 50 HB2 0.00 0.09 0.07 -0.04 2.71 2.83 1xfxS1 ASP 50 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1xfxS1 ILE 52 HA 0.04 -0.00 0.21 -0.75 4.18 3.68 1xfxS1 ILE 52 HB 0.05 0.05 0.10 -0.04 1.89 2.06 1xfxS1 ILE 52 HG12 0.03 -0.08 -0.27 -0.04 1.49 1.12 1xfxS1 ILE 52 HG13 0.05 -0.03 -0.08 -0.04 1.21 1.11 1xfxS1 ILE 52 HG23 0.03 0.02 0.24 -0.04 0.93 1.18 1xfxS1 ILE 52 HD13 0.03 0.01 -0.20 -0.04 0.88 0.68 1xfxS1 ASN 53 H 0.02 0.87 0.14 -0.55 8.53 9.01 1xfxS1 ASN 53 HA 0.01 -0.09 0.22 -0.75 4.76 4.15 1xfxS1 ASN 53 HB2 0.01 -0.11 -0.13 -0.04 2.88 2.61 1xfxS1 ASN 53 HB3 0.01 0.03 -0.55 -0.04 2.79 2.24 1xfxS1 ASN 53 HD21 0.00 -0.05 -0.12 -0.04 7.03 6.82 1xfxS1 ASN 53 HD22 0.00 0.06 -0.26 -0.04 7.74 7.50 1xfxS1 GLU 54 H 0.01 0.32 -1.33 -0.55 8.60 7.05 1xfxS1 GLU 54 HA 0.00 -0.01 0.49 -0.75 4.29 4.01 1xfxS1 GLU 54 HB2 0.00 0.39 0.32 -0.04 2.09 2.76 1xfxS1 GLU 54 HB3 -0.00 -0.06 0.28 -0.04 1.99 2.17 1xfxS1 GLU 54 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.34 1xfxS1 GLU 54 HG3 -0.00 -0.11 0.07 -0.04 2.34 2.27 1xfxS1 VAL 55 H 0.01 0.80 -0.52 -0.55 8.24 7.98 1xfxS1 VAL 55 HA 0.01 -0.11 -0.10 -0.75 4.13 3.17 1xfxS1 VAL 55 HB 0.02 -0.20 0.05 -0.04 2.12 1.94 1xfxS1 VAL 55 HG13 0.00 0.06 -0.02 -0.04 0.97 0.97 1xfxS1 VAL 55 HG23 0.02 0.08 0.28 -0.04 0.95 1.29 1xfxS1 ASP 56 H 0.01 0.13 0.03 -0.55 8.40 8.02 1xfxS1 ASP 56 HA 0.02 0.25 1.16 -0.75 4.63 5.30 1xfxS1 ASP 56 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 1xfxS1 ASP 56 HB3 0.01 -0.06 0.27 -0.04 2.70 2.88 1xfxS1 ALA 57 H 0.02 0.22 -0.21 -0.55 8.40 7.89 1xfxS1 ALA 57 HA 0.01 0.19 0.86 -0.75 4.34 4.65 1xfxS1 ALA 57 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1xfxS1 ASP 58 H 0.02 0.18 -0.46 -0.55 8.40 7.60 1xfxS1 ASP 58 HA 0.02 0.26 1.15 -0.75 4.63 5.31 1xfxS1 ASP 58 HB2 0.03 0.25 0.13 -0.04 2.71 3.07 1xfxS1 ASP 58 HB3 0.03 -0.11 0.11 -0.04 2.70 2.70 1xfxS1 GLY 59 H 0.01 0.08 -0.41 -0.55 8.43 7.57 1xfxS1 GLY 59 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1xfxS1 GLY 59 HA3 0.01 0.20 0.63 -0.51 4.01 4.34 1xfxS1 ASN 60 H 0.01 0.10 0.07 -0.55 8.53 8.17 1xfxS1 ASN 60 HA 0.01 -0.03 0.34 -0.75 4.76 4.33 1xfxS1 ASN 60 HB2 0.01 -0.04 0.20 -0.04 2.88 3.00 1xfxS1 ASN 60 HB3 0.01 0.04 0.05 -0.04 2.79 2.84 1xfxS1 ASN 60 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 1xfxS1 ASN 60 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 1xfxS1 GLY 61 H 0.02 0.06 0.23 -0.55 8.43 8.19 1xfxS1 GLY 61 HA2 0.02 0.00 0.22 -0.51 4.01 3.74 1xfxS1 GLY 61 HA3 0.01 0.15 0.97 -0.51 4.01 4.63 1xfxS1 THR 62 H 0.03 0.11 0.08 -0.55 8.28 7.95 1xfxS1 THR 62 HA 0.03 0.25 0.56 -0.75 4.39 4.47 1xfxS1 THR 62 HB 0.01 0.03 -0.15 -0.04 4.32 4.17 1xfxS1 THR 62 HG23 0.02 -0.10 -0.42 -0.04 1.22 0.67 1xfxS1 ILE 63 H 0.07 0.36 0.24 -0.55 8.25 8.37 1xfxS1 ILE 63 HA 0.06 0.09 0.87 -0.75 4.18 4.44 1xfxS1 ILE 63 HB 0.09 -0.07 -0.03 -0.04 1.89 1.85 1xfxS1 ILE 63 HG12 0.14 -0.01 0.14 -0.04 1.49 1.72 1xfxS1 ILE 63 HG13 0.23 0.13 -0.17 -0.04 1.21 1.36 1xfxS1 ILE 63 HG23 0.07 0.04 -0.06 -0.04 0.93 0.94 1xfxS1 ILE 63 HD13 0.23 0.02 -0.07 -0.04 0.88 1.02 1xfxS1 ASP 64 H 0.07 0.01 0.14 -0.55 8.40 8.08 1xfxS1 ASP 64 HA 0.06 0.29 0.75 -0.75 4.63 4.97 1xfxS1 ASP 64 HB2 0.29 -0.12 0.26 -0.04 2.71 3.09 1xfxS1 ASP 64 HB3 0.14 0.07 0.10 -0.04 2.70 2.96 1xfxS1 PHE 65 H 0.62 0.13 0.21 -0.55 8.34 8.74 1xfxS1 PHE 65 HA -0.88 0.19 0.50 -0.75 4.62 3.67 1xfxS1 PHE 65 HB2 -0.07 -0.03 0.15 -0.04 3.15 3.16 1xfxS1 PHE 65 HB3 -0.16 0.03 0.07 -0.04 3.06 2.96 1xfxS1 PHE 65 HD2 0.05 -0.09 0.13 -0.04 7.28 7.33 1xfxS1 PHE 65 HE2 0.09 -0.02 0.04 -0.04 7.38 7.45 1xfxS1 PHE 65 HZ 0.08 0.14 0.14 -0.04 7.32 7.64 1xfxS1 PRO 66 HA -0.01 0.10 0.50 -0.51 4.44 4.53 1xfxS1 PRO 66 HB2 0.03 -0.03 0.10 -0.04 2.28 2.34 1xfxS1 PRO 66 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1xfxS1 PRO 66 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 1xfxS1 PRO 66 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1xfxS1 PRO 66 HD2 0.17 0.03 0.19 -0.04 3.68 4.03 1xfxS1 PRO 66 HD3 0.20 0.13 0.22 -0.04 3.65 4.16 1xfxS1 GLU 67 H 0.05 0.05 -0.12 -0.55 8.60 8.03 1xfxS1 GLU 67 HA 0.01 0.06 0.30 -0.75 4.29 3.91 1xfxS1 GLU 67 HB2 0.06 -0.33 0.11 -0.04 2.09 1.89 1xfxS1 GLU 67 HB3 0.06 0.16 0.02 -0.04 1.99 2.19 1xfxS1 GLU 67 HG2 0.03 -0.02 0.09 -0.04 2.34 2.40 1xfxS1 GLU 67 HG3 0.05 -0.04 0.11 -0.04 2.34 2.42 1xfxS1 PHE 68 H 0.05 0.01 -1.36 -0.55 8.34 6.49 1xfxS1 PHE 68 HA -0.07 0.09 0.64 -0.75 4.62 4.53 1xfxS1 PHE 68 HB2 -0.11 -0.05 0.03 -0.04 3.15 2.97 1xfxS1 PHE 68 HB3 -0.46 0.24 0.23 -0.04 3.06 3.02 1xfxS1 PHE 68 HD2 -0.12 -0.02 0.03 -0.04 7.28 7.14 1xfxS1 PHE 68 HE2 0.19 0.08 0.07 -0.04 7.38 7.68 1xfxS1 PHE 68 HZ 0.44 -0.06 -0.01 -0.04 7.32 7.65 1xfxS1 LEU 69 H -0.03 0.54 0.35 -0.55 8.37 8.69 1xfxS1 LEU 69 HA -0.58 0.03 0.43 -0.75 4.35 3.46 1xfxS1 LEU 69 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 1xfxS1 LEU 69 HB3 -0.08 -0.13 0.15 -0.04 1.64 1.54 1xfxS1 LEU 69 HG -0.09 -0.04 -0.12 -0.04 1.64 1.35 1xfxS1 LEU 69 HD13 -0.22 0.02 0.06 -0.04 0.93 0.75 1xfxS1 LEU 69 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1xfxS1 THR 70 H -0.13 0.66 -0.24 -0.55 8.28 8.03 1xfxS1 THR 70 HA -0.14 0.06 0.30 -0.75 4.39 3.86 1xfxS1 THR 70 HB -0.06 0.05 -0.12 -0.04 4.32 4.15 1xfxS1 THR 70 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.13 1xfxS1 ALA 73 HA -0.09 0.03 0.26 -0.75 4.34 3.79 1xfxS1 ALA 73 HB3 -0.09 -0.04 0.05 -0.04 1.41 1.30 1xfxS1 ARG 74 H -0.07 0.17 0.17 -0.55 8.46 8.18 1xfxS1 ARG 74 HA -0.04 -0.04 0.34 -0.75 4.34 3.86 1xfxS1 ARG 74 HB2 -0.05 0.05 0.06 -0.04 1.90 1.91 1xfxS1 ARG 74 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 1xfxS1 ARG 74 HG2 -0.04 0.00 0.10 -0.04 1.67 1.70 1xfxS1 ARG 74 HG3 -0.03 0.05 0.02 -0.04 1.67 1.67 1xfxS1 ARG 74 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1xfxS1 ARG 74 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1xfxS1 LYS 75 H -0.05 0.10 -0.28 -0.55 8.42 7.64 1xfxS1 LYS 75 HA -0.02 0.16 0.66 -0.75 4.32 4.37 1xfxS1 LYS 75 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.78 1xfxS1 LYS 75 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1xfxS1 LYS 75 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 1xfxS1 LYS 75 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1xfxS1 LYS 75 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1xfxS1 LYS 75 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1xfxS1 LYS 75 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1xfxS1 LYS 75 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1xfxS1 LYS 77 HA -0.02 -0.05 0.18 -0.75 4.32 3.68 1xfxS1 LYS 77 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1xfxS1 LYS 77 HB3 -0.03 0.00 0.00 -0.04 1.79 1.73 1xfxS1 LYS 77 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1xfxS1 LYS 77 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.48 1xfxS1 LYS 77 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 1xfxS1 LYS 77 HD3 -0.03 0.19 0.02 -0.04 1.68 1.82 1xfxS1 LYS 77 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1xfxS1 LYS 77 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xfxS1 ASP 78 H -0.00 0.10 0.32 -0.55 8.40 8.27 1xfxS1 ASP 78 HA -0.00 0.04 0.58 -0.75 4.63 4.50 1xfxS1 ASP 78 HB2 -0.01 0.15 -0.34 -0.04 2.71 2.47 1xfxS1 ASP 78 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.62 1xfxS1 THR 79 H 0.00 0.31 0.31 -0.55 8.28 8.35 1xfxS1 THR 79 HA 0.01 -0.04 0.50 -0.75 4.39 4.11 1xfxS1 THR 79 HB 0.01 0.06 0.19 -0.04 4.32 4.54 1xfxS1 THR 79 HG23 0.02 0.06 0.21 -0.04 1.22 1.46 1xfxS1 ASP 80 H 0.02 -0.07 0.30 -0.55 8.40 8.10 1xfxS1 ASP 80 HA 0.02 0.15 0.56 -0.75 4.63 4.61 1xfxS1 ASP 80 HB2 0.02 0.02 -0.00 -0.04 2.71 2.71 1xfxS1 ASP 80 HB3 0.02 -0.07 0.19 -0.04 2.70 2.79 1xfxS1 SER 81 H 0.02 0.08 0.24 -0.55 8.46 8.26 1xfxS1 SER 81 HA 0.04 0.06 0.54 -0.75 4.49 4.38 1xfxS1 SER 81 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1xfxS1 SER 81 HB3 0.02 0.05 0.17 -0.04 3.93 4.13 1xfxS1 GLU 82 H 0.04 0.11 -0.22 -0.55 8.60 7.99 1xfxS1 GLU 82 HA 0.06 0.12 0.28 -0.75 4.29 4.00 1xfxS1 GLU 82 HB2 0.04 0.09 0.05 -0.04 2.09 2.23 1xfxS1 GLU 82 HB3 0.04 -0.03 -0.05 -0.04 1.99 1.91 1xfxS1 GLU 82 HG2 0.07 -0.01 -0.39 -0.04 2.34 1.96 1xfxS1 GLU 82 HG3 0.09 0.03 0.02 -0.04 2.34 2.44 1xfxS1 GLU 83 H 0.05 0.25 -0.82 -0.55 8.60 7.53 1xfxS1 GLU 83 HA 0.05 0.12 0.62 -0.75 4.29 4.32 1xfxS1 GLU 83 HB2 0.03 0.08 0.09 -0.04 2.09 2.26 1xfxS1 GLU 83 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 1xfxS1 GLU 83 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 1xfxS1 GLU 83 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1xfxS1 GLU 84 H 0.06 0.20 0.17 -0.55 8.60 8.49 1xfxS1 GLU 84 HA 0.07 0.04 0.45 -0.75 4.29 4.09 1xfxS1 GLU 84 HB2 0.06 0.06 0.25 -0.04 2.09 2.42 1xfxS1 GLU 84 HB3 0.08 0.02 -0.02 -0.04 1.99 2.03 1xfxS1 GLU 84 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 1xfxS1 GLU 84 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1xfxS1 ILE 85 H 0.11 0.52 -0.10 -0.55 8.25 8.23 1xfxS1 ILE 85 HA 0.22 0.03 0.40 -0.75 4.18 4.07 1xfxS1 ILE 85 HB 0.13 0.08 -0.05 -0.04 1.89 2.00 1xfxS1 ILE 85 HG12 0.05 0.02 0.03 -0.04 1.49 1.55 1xfxS1 ILE 85 HG13 0.07 -0.10 0.02 -0.04 1.21 1.15 1xfxS1 ILE 85 HG23 0.20 0.03 -0.16 -0.04 0.93 0.96 1xfxS1 ILE 85 HD13 -0.00 0.03 -0.04 -0.04 0.88 0.83 1xfxS1 ARG 86 H 0.18 0.40 -0.55 -0.55 8.46 7.93 1xfxS1 ARG 86 HA 0.36 0.05 0.58 -0.75 4.34 4.58 1xfxS1 ARG 86 HB2 0.06 0.05 0.13 -0.04 1.90 2.10 1xfxS1 ARG 86 HB3 0.04 0.25 0.19 -0.04 1.80 2.24 1xfxS1 ARG 86 HG2 -0.09 -0.02 -0.15 -0.04 1.67 1.36 1xfxS1 ARG 86 HG3 -0.48 -0.08 0.11 -0.04 1.67 1.18 1xfxS1 ARG 86 HD2 -0.12 0.02 0.02 -0.04 3.22 3.10 1xfxS1 ARG 86 HD3 -0.27 -0.05 0.01 -0.04 3.22 2.87 1xfxS1 GLU 87 H 0.13 0.43 -0.14 -0.55 8.60 8.48 1xfxS1 GLU 87 HA 0.08 0.03 0.61 -0.75 4.29 4.26 1xfxS1 GLU 87 HB2 0.08 0.09 0.17 -0.04 2.09 2.40 1xfxS1 GLU 87 HB3 0.06 -0.04 0.06 -0.04 1.99 2.02 1xfxS1 GLU 87 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 1xfxS1 GLU 87 HG3 0.06 0.29 0.06 -0.04 2.34 2.71 1xfxS1 ALA 88 H 0.21 0.71 0.10 -0.55 8.40 8.87 1xfxS1 ALA 88 HA 0.24 0.02 0.39 -0.75 4.34 4.24 1xfxS1 ALA 88 HB3 0.37 0.04 0.07 -0.04 1.41 1.85 1xfxS1 PHE 89 H 0.37 0.51 -0.30 -0.55 8.34 8.36 1xfxS1 PHE 89 HA -0.63 -0.01 0.25 -0.75 4.62 3.48 1xfxS1 PHE 89 HB2 -0.49 0.13 0.10 -0.04 3.15 2.85 1xfxS1 PHE 89 HB3 -0.05 0.16 0.11 -0.04 3.06 3.23 1xfxS1 PHE 89 HD2 -1.02 0.09 -0.18 -0.04 7.28 6.12 1xfxS1 PHE 89 HE2 -0.15 -0.00 -0.29 -0.04 7.38 6.90 1xfxS1 PHE 89 HZ -0.14 0.16 -0.36 -0.04 7.32 6.93 1xfxS1 ARG 90 H 0.18 0.45 -0.19 -0.55 8.46 8.34 1xfxS1 ARG 90 HA -0.05 -0.08 0.31 -0.75 4.34 3.77 1xfxS1 ARG 90 HB2 0.04 0.08 0.08 -0.04 1.90 2.06 1xfxS1 ARG 90 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 1xfxS1 ARG 90 HG2 0.14 -0.10 0.07 -0.04 1.67 1.74 1xfxS1 ARG 90 HG3 0.07 0.25 0.15 -0.04 1.67 2.10 1xfxS1 ARG 90 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1xfxS1 ARG 90 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1xfxS1 VAL 91 H 0.05 0.44 -0.75 -0.55 8.24 7.43 1xfxS1 VAL 91 HA -0.05 0.00 0.42 -0.75 4.13 3.75 1xfxS1 VAL 91 HB 0.09 0.32 0.25 -0.04 2.12 2.73 1xfxS1 VAL 91 HG13 -0.23 -0.04 -0.10 -0.04 0.97 0.57 1xfxS1 VAL 91 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 1xfxS1 PHE 92 H 0.27 0.38 0.04 -0.55 8.34 8.47 1xfxS1 PHE 92 HA -0.08 0.06 0.44 -0.75 4.62 4.28 1xfxS1 PHE 92 HB2 -0.34 0.06 0.02 -0.04 3.15 2.84 1xfxS1 PHE 92 HB3 -0.12 -0.12 -0.04 -0.04 3.06 2.73 1xfxS1 PHE 92 HD2 0.00 0.14 0.02 -0.04 7.28 7.39 1xfxS1 PHE 92 HE2 0.09 -0.00 -0.04 -0.04 7.38 7.38 1xfxS1 PHE 92 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.30 1xfxS1 ASP 93 H -0.32 0.58 -0.34 -0.55 8.40 7.77 1xfxS1 ASP 93 HA -0.14 0.04 0.76 -0.75 4.63 4.53 1xfxS1 ASP 93 HB2 -0.60 -0.01 -0.19 -0.04 2.71 1.87 1xfxS1 ASP 93 HB3 -0.43 0.17 0.05 -0.04 2.70 2.45 1xfxS1 LYS 94 H -0.02 0.42 -0.05 -0.55 8.42 8.21 1xfxS1 LYS 94 HA -0.03 0.24 0.35 -0.75 4.32 4.13 1xfxS1 LYS 94 HB2 0.02 -0.12 0.15 -0.04 1.87 1.88 1xfxS1 LYS 94 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1xfxS1 LYS 94 HG2 -0.02 0.16 0.10 -0.04 1.46 1.67 1xfxS1 LYS 94 HG3 0.16 -0.08 0.12 -0.04 1.46 1.62 1xfxS1 LYS 94 HD2 -0.02 0.08 0.09 -0.04 1.69 1.80 1xfxS1 LYS 94 HD3 -0.04 0.02 0.06 -0.04 1.68 1.67 1xfxS1 LYS 94 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1xfxS1 LYS 94 HE3 0.27 -0.04 0.03 -0.04 2.99 3.20 1xfxS1 ASP 95 H -0.01 -0.02 -0.22 -0.55 8.40 7.61 1xfxS1 ASP 95 HA -0.00 0.33 1.01 -0.75 4.63 5.22 1xfxS1 ASP 95 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1xfxS1 ASP 95 HB3 -0.00 0.00 0.01 -0.04 2.70 2.67 1xfxS1 GLY 96 H -0.01 0.29 -0.09 -0.55 8.43 8.07 1xfxS1 GLY 96 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 1xfxS1 GLY 96 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 1xfxS1 ASN 97 H 0.05 0.01 -0.09 -0.55 8.53 7.96 1xfxS1 ASN 97 HA 0.09 0.24 0.62 -0.75 4.76 4.96 1xfxS1 ASN 97 HB2 0.23 0.03 0.08 -0.04 2.88 3.18 1xfxS1 ASN 97 HB3 0.09 0.07 -0.00 -0.04 2.79 2.91 1xfxS1 ASN 97 HD21 0.10 0.02 -0.04 -0.04 7.03 7.07 1xfxS1 ASN 97 HD22 0.09 0.03 -0.04 -0.04 7.74 7.78 1xfxS1 GLY 98 H 0.06 0.10 -0.15 -0.55 8.43 7.90 1xfxS1 GLY 98 HA2 0.12 0.04 0.29 -0.51 4.01 3.95 1xfxS1 GLY 98 HA3 -0.10 0.16 0.64 -0.51 4.01 4.20 1xfxS1 TYR 99 H 0.16 -0.01 -0.26 -0.55 8.29 7.63 1xfxS1 TYR 99 HA 0.24 0.28 0.92 -0.75 4.56 5.25 1xfxS1 TYR 99 HB2 0.05 -0.06 -0.13 -0.04 3.06 2.88 1xfxS1 TYR 99 HB3 0.07 -0.02 -0.14 -0.04 2.98 2.85 1xfxS1 TYR 99 HD2 0.07 0.00 -0.27 -0.04 7.15 6.92 1xfxS1 TYR 99 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1xfxS1 ILE 100 H 0.21 0.60 0.22 -0.55 8.25 8.74 1xfxS1 ILE 100 HA -0.02 0.14 0.92 -0.75 4.18 4.47 1xfxS1 ILE 100 HB 0.08 0.03 0.16 -0.04 1.89 2.11 1xfxS1 ILE 100 HG12 -0.32 0.04 -0.42 -0.04 1.49 0.74 1xfxS1 ILE 100 HG13 -0.66 -0.08 -0.35 -0.04 1.21 0.09 1xfxS1 ILE 100 HG23 0.06 0.02 -0.28 -0.04 0.93 0.69 1xfxS1 ILE 100 HD13 -0.51 0.02 -0.13 -0.04 0.88 0.22 1xfxS1 SER 101 H 0.05 0.15 0.15 -0.55 8.46 8.26 1xfxS1 SER 101 HA 0.06 0.26 0.82 -0.75 4.49 4.88 1xfxS1 SER 101 HB2 0.03 -0.02 0.11 -0.04 3.95 4.02 1xfxS1 SER 101 HB3 0.04 0.09 0.02 -0.04 3.93 4.05 1xfxS1 ALA 102 H 0.04 0.28 0.18 -0.55 8.40 8.36 1xfxS1 ALA 102 HA 0.06 0.15 0.31 -0.75 4.34 4.11 1xfxS1 ALA 102 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1xfxS1 ALA 103 H 0.03 0.03 -0.33 -0.55 8.40 7.58 1xfxS1 ALA 103 HA 0.03 0.10 0.41 -0.75 4.34 4.12 1xfxS1 ALA 103 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1xfxS1 GLU 104 H 0.05 0.09 -0.12 -0.55 8.60 8.06 1xfxS1 GLU 104 HA 0.11 0.07 0.56 -0.75 4.29 4.28 1xfxS1 GLU 104 HB2 0.06 0.17 0.27 -0.04 2.09 2.55 1xfxS1 GLU 104 HB3 0.03 -0.07 0.16 -0.04 1.99 2.07 1xfxS1 GLU 104 HG2 0.05 -0.10 0.28 -0.04 2.34 2.53 1xfxS1 GLU 104 HG3 0.06 0.18 0.13 -0.04 2.34 2.67 1xfxS1 LEU 105 H 0.10 0.32 -0.25 -0.55 8.37 7.99 1xfxS1 LEU 105 HA 0.31 0.06 0.43 -0.75 4.35 4.40 1xfxS1 LEU 105 HB2 0.12 -0.03 -0.05 -0.04 1.64 1.65 1xfxS1 LEU 105 HB3 0.10 -0.04 0.14 -0.04 1.64 1.80 1xfxS1 LEU 105 HG 0.14 0.03 -0.22 -0.04 1.64 1.55 1xfxS1 LEU 105 HD13 0.23 -0.00 -0.04 -0.04 0.93 1.07 1xfxS1 LEU 105 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1xfxS1 ARG 106 H 0.09 0.44 0.00 -0.55 8.46 8.44 1xfxS1 ARG 106 HA 0.07 -0.00 0.27 -0.75 4.34 3.92 1xfxS1 ARG 106 HB2 0.05 -0.08 0.11 -0.04 1.90 1.95 1xfxS1 ARG 106 HB3 0.07 0.12 0.16 -0.04 1.80 2.10 1xfxS1 ARG 106 HG2 0.06 0.04 -0.19 -0.04 1.67 1.54 1xfxS1 ARG 106 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1xfxS1 ARG 106 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 1xfxS1 ARG 106 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 1xfxS1 HIS 107 H 0.15 0.21 -0.49 -0.55 8.41 7.73 1xfxS1 HIS 107 HA -0.01 -0.04 0.43 -0.75 4.63 4.26 1xfxS1 HIS 107 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 1xfxS1 HIS 107 HB3 -0.02 -0.00 0.24 -0.04 3.20 3.38 1xfxS1 HIS 107 HD2 -0.04 0.00 0.03 -0.04 6.97 6.91 1xfxS1 HIS 107 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1xfxS1 VAL 108 H -0.01 0.41 0.09 -0.55 8.24 8.18 1xfxS1 VAL 108 HA -0.33 -0.08 0.25 -0.75 4.13 3.21 1xfxS1 VAL 108 HB -0.38 0.11 0.19 -0.04 2.12 2.00 1xfxS1 VAL 108 HG13 -0.64 -0.03 0.03 -0.04 0.97 0.29 1xfxS1 VAL 108 HG23 -0.21 0.01 0.13 -0.04 0.95 0.85 1xfxS1 THR 110 HA -0.01 -0.33 0.48 -0.75 4.39 3.77 1xfxS1 THR 110 HB -0.00 -0.16 0.04 -0.04 4.32 4.15 1xfxS1 THR 110 HG23 0.02 0.22 0.28 -0.04 1.22 1.70 1xfxS1 ASN 111 H -0.15 0.53 -0.31 -0.55 8.53 8.06 1xfxS1 ASN 111 HA -0.07 -0.01 0.41 -0.75 4.76 4.33 1xfxS1 ASN 111 HB2 -0.18 0.11 0.06 -0.04 2.88 2.82 1xfxS1 ASN 111 HB3 -0.11 -0.06 0.01 -0.04 2.79 2.59 1xfxS1 ASN 111 HD21 -0.26 -0.05 -0.03 -0.04 7.03 6.64 1xfxS1 ASN 111 HD22 -0.21 -0.00 -0.02 -0.04 7.74 7.47 1xfxS1 LEU 112 H -0.08 0.46 -0.02 -0.55 8.37 8.18 1xfxS1 LEU 112 HA -0.04 0.03 0.51 -0.75 4.35 4.10 1xfxS1 LEU 112 HB2 -0.03 0.09 0.01 -0.04 1.64 1.66 1xfxS1 LEU 112 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.61 1xfxS1 LEU 112 HG -0.12 0.11 0.08 -0.04 1.64 1.66 1xfxS1 LEU 112 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 1xfxS1 LEU 112 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.77 1xfxS1 GLY 113 H -0.03 0.59 -0.90 -0.55 8.43 7.54 1xfxS1 GLY 113 HA2 -0.01 0.04 0.27 -0.51 4.01 3.79 1xfxS1 GLY 113 HA3 -0.01 0.02 0.50 -0.51 4.01 4.01 1xfxS1 GLU 114 H -0.01 0.20 0.04 -0.55 8.60 8.29 1xfxS1 GLU 114 HA 0.01 0.18 1.12 -0.75 4.29 4.85 1xfxS1 GLU 114 HB2 0.02 0.04 -0.22 -0.04 2.09 1.89 1xfxS1 GLU 114 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 1xfxS1 GLU 114 HG2 0.03 -0.02 -0.14 -0.04 2.34 2.17 1xfxS1 GLU 114 HG3 0.02 -0.03 -0.47 -0.04 2.34 1.83 1xfxS1 LYS 115 H 0.01 0.17 0.07 -0.55 8.42 8.11 1xfxS1 LYS 115 HA 0.01 0.12 0.63 -0.75 4.32 4.32 1xfxS1 LYS 115 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 1xfxS1 LYS 115 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1xfxS1 LYS 115 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1xfxS1 LYS 115 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 1xfxS1 LYS 115 HD2 0.01 0.08 -0.13 -0.04 1.69 1.61 1xfxS1 LYS 115 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1xfxS1 LYS 115 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1xfxS1 LYS 115 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xfxS1 LEU 116 H 0.02 0.31 0.23 -0.55 8.37 8.38 1xfxS1 LEU 116 HA 0.02 0.15 0.89 -0.75 4.35 4.65 1xfxS1 LEU 116 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 1xfxS1 LEU 116 HB3 0.03 -0.02 -0.20 -0.04 1.64 1.41 1xfxS1 LEU 116 HG 0.03 0.14 -0.24 -0.04 1.64 1.53 1xfxS1 LEU 116 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 1xfxS1 LEU 116 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 1xfxS1 THR 117 H 0.02 0.17 0.10 -0.55 8.28 8.02 1xfxS1 THR 117 HA 0.01 0.13 0.56 -0.75 4.39 4.34 1xfxS1 THR 117 HB 0.01 0.12 0.10 -0.04 4.32 4.51 1xfxS1 THR 117 HG23 0.01 0.02 0.16 -0.04 1.22 1.37 1xfxS1 ASP 118 H 0.02 0.22 0.19 -0.55 8.40 8.28 1xfxS1 ASP 118 HA 0.02 0.11 0.30 -0.75 4.63 4.31 1xfxS1 ASP 118 HB2 0.01 0.03 0.17 -0.04 2.71 2.89 1xfxS1 ASP 118 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1xfxS1 GLU 119 H 0.01 -0.07 -0.77 -0.55 8.60 7.23 1xfxS1 GLU 119 HA 0.01 0.10 0.49 -0.75 4.29 4.14 1xfxS1 GLU 119 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 1xfxS1 GLU 119 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 1xfxS1 GLU 119 HG2 0.01 -0.10 -0.00 -0.04 2.34 2.21 1xfxS1 GLU 119 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1xfxS1 GLU 120 H 0.01 0.04 0.05 -0.55 8.60 8.16 1xfxS1 GLU 120 HA 0.01 0.06 0.39 -0.75 4.29 3.99 1xfxS1 GLU 120 HB2 0.02 -0.07 0.16 -0.04 2.09 2.15 1xfxS1 GLU 120 HB3 0.02 0.08 0.21 -0.04 1.99 2.25 1xfxS1 GLU 120 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1xfxS1 GLU 120 HG3 0.01 -0.11 0.10 -0.04 2.34 2.30 1xfxS1 VAL 121 H 0.02 0.20 -0.99 -0.55 8.24 6.92 1xfxS1 VAL 121 HA 0.04 0.25 0.86 -0.75 4.13 4.52 1xfxS1 VAL 121 HB 0.03 0.04 0.01 -0.04 2.12 2.16 1xfxS1 VAL 121 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 1xfxS1 VAL 121 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1xfxS1 ASP 122 H 0.02 0.32 0.16 -0.55 8.40 8.36 1xfxS1 ASP 122 HA 0.03 -0.02 0.42 -0.75 4.63 4.29 1xfxS1 ASP 122 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 1xfxS1 ASP 122 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 1xfxS1 GLN 123 H 0.02 0.03 -0.88 -0.55 8.47 7.10 1xfxS1 GLN 123 HA 0.01 0.05 0.32 -0.75 4.36 3.99 1xfxS1 GLN 123 HB2 0.01 0.11 0.03 -0.04 2.15 2.26 1xfxS1 GLN 123 HB3 0.01 0.12 -0.05 -0.04 2.02 2.06 1xfxS1 GLN 123 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.30 1xfxS1 GLN 123 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 1xfxS1 GLN 123 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1xfxS1 GLN 123 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 1xfxS1 ILE 125 HA 0.05 -0.06 0.20 -0.75 4.18 3.62 1xfxS1 ILE 125 HB 0.03 0.05 0.00 -0.04 1.89 1.93 1xfxS1 ILE 125 HG12 0.05 0.16 0.02 -0.04 1.49 1.69 1xfxS1 ILE 125 HG13 0.05 -0.24 -0.00 -0.04 1.21 0.98 1xfxS1 ILE 125 HG23 0.05 -0.05 -0.09 -0.04 0.93 0.79 1xfxS1 ILE 125 HD13 0.07 0.00 -0.15 -0.04 0.88 0.76 1xfxS1 ARG 126 H 0.02 0.39 -1.12 -0.55 8.46 7.20 1xfxS1 ARG 126 HA 0.02 -0.05 0.37 -0.75 4.34 3.92 1xfxS1 ARG 126 HB2 0.02 0.31 0.22 -0.04 1.90 2.41 1xfxS1 ARG 126 HB3 0.01 0.04 0.16 -0.04 1.80 1.97 1xfxS1 ARG 126 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 1xfxS1 ARG 126 HG3 0.01 -0.07 0.05 -0.04 1.67 1.63 1xfxS1 ARG 126 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1xfxS1 ARG 126 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.12 1xfxS1 GLU 127 H 0.01 0.53 0.20 -0.55 8.60 8.79 1xfxS1 GLU 127 HA 0.01 0.06 0.38 -0.75 4.29 3.99 1xfxS1 GLU 127 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 1xfxS1 GLU 127 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1xfxS1 GLU 127 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.28 1xfxS1 GLU 127 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.37 1xfxS1 ALA 128 H 0.02 0.21 -0.74 -0.55 8.40 7.34 1xfxS1 ALA 128 HA -0.00 0.18 0.67 -0.75 4.34 4.44 1xfxS1 ALA 128 HB3 0.03 0.00 -0.08 -0.04 1.41 1.33 1xfxS1 ASP 129 H 0.03 0.41 -0.14 -0.55 8.40 8.16 1xfxS1 ASP 129 HA 0.05 -0.06 0.71 -0.75 4.63 4.58 1xfxS1 ASP 129 HB2 0.04 0.19 -0.03 -0.04 2.71 2.87 1xfxS1 ASP 129 HB3 0.03 0.12 0.15 -0.04 2.70 2.96 1xfxS1 ILE 130 H 0.03 -0.02 0.27 -0.55 8.25 7.98 1xfxS1 ILE 130 HA 0.01 0.31 0.85 -0.75 4.18 4.60 1xfxS1 ILE 130 HB 0.01 -0.12 0.12 -0.04 1.89 1.87 1xfxS1 ILE 130 HG12 0.00 0.11 -0.20 -0.04 1.49 1.37 1xfxS1 ILE 130 HG13 0.01 0.13 -0.08 -0.04 1.21 1.22 1xfxS1 ILE 130 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 1xfxS1 ILE 130 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1xfxS1 ASP 131 H 0.03 -0.03 0.19 -0.55 8.40 8.05 1xfxS1 ASP 131 HA 0.02 0.25 0.68 -0.75 4.63 4.82 1xfxS1 ASP 131 HB2 0.02 0.05 0.13 -0.04 2.71 2.88 1xfxS1 ASP 131 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 1xfxS1 GLY 132 H 0.02 0.02 -0.31 -0.55 8.43 7.62 1xfxS1 GLY 132 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 1xfxS1 GLY 132 HA3 0.01 0.21 0.48 -0.51 4.01 4.20 1xfxS1 ASP 133 H 0.02 0.04 -0.13 -0.55 8.40 7.78 1xfxS1 ASP 133 HA -0.01 0.26 0.69 -0.75 4.63 4.81 1xfxS1 ASP 133 HB2 -0.04 0.03 0.15 -0.04 2.71 2.81 1xfxS1 ASP 133 HB3 0.00 0.05 -0.00 -0.04 2.70 2.71 1xfxS1 GLY 134 H 0.01 0.06 -0.63 -0.55 8.43 7.33 1xfxS1 GLY 134 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 1xfxS1 GLY 134 HA3 0.00 0.08 0.34 -0.51 4.01 3.93 1xfxS1 GLN 135 H 0.02 0.08 -0.66 -0.55 8.47 7.36 1xfxS1 GLN 135 HA 0.08 0.24 0.85 -0.75 4.36 4.78 1xfxS1 GLN 135 HB2 0.21 -0.05 -0.09 -0.04 2.15 2.18 1xfxS1 GLN 135 HB3 0.05 -0.03 -0.11 -0.04 2.02 1.88 1xfxS1 GLN 135 HG2 -0.06 0.23 -0.06 -0.04 2.40 2.47 1xfxS1 GLN 135 HG3 0.01 -0.08 -0.17 -0.04 2.39 2.11 1xfxS1 GLN 135 HE21 -1.13 0.02 -0.07 -0.04 6.97 5.75 1xfxS1 GLN 135 HE22 -0.81 -0.04 -0.08 -0.04 7.69 6.72 1xfxS1 VAL 136 H 0.18 0.41 0.22 -0.55 8.24 8.50 1xfxS1 VAL 136 HA 0.15 0.13 0.91 -0.75 4.13 4.57 1xfxS1 VAL 136 HB 0.22 0.07 -0.06 -0.04 2.12 2.30 1xfxS1 VAL 136 HG13 0.11 0.03 -0.26 -0.04 0.97 0.80 1xfxS1 VAL 136 HG23 0.21 0.04 0.04 -0.04 0.95 1.21 1xfxS1 ASN 137 H 0.15 0.07 0.14 -0.55 8.53 8.34 1xfxS1 ASN 137 HA 0.07 0.32 0.84 -0.75 4.76 5.23 1xfxS1 ASN 137 HB2 -0.15 0.03 0.18 -0.04 2.88 2.90 1xfxS1 ASN 137 HB3 0.10 0.06 0.06 -0.04 2.79 2.97 1xfxS1 ASN 137 HD21 0.05 0.04 0.06 -0.04 7.03 7.13 1xfxS1 ASN 137 HD22 0.12 0.09 0.04 -0.04 7.74 7.94 1xfxS1 TYR 138 H -0.36 0.28 0.18 -0.55 8.29 7.84 1xfxS1 TYR 138 HA -1.26 0.11 0.31 -0.75 4.56 2.96 1xfxS1 TYR 138 HB2 -0.98 0.05 0.15 -0.04 3.06 2.24 1xfxS1 TYR 138 HB3 -0.40 -0.06 0.17 -0.04 2.98 2.65 1xfxS1 TYR 138 HD2 -0.43 -0.02 0.01 -0.04 7.15 6.67 1xfxS1 TYR 138 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 1xfxS1 GLU 139 H -0.16 0.04 -0.17 -0.55 8.60 7.77 1xfxS1 GLU 139 HA -0.34 0.13 0.35 -0.75 4.29 3.67 1xfxS1 GLU 139 HB2 -0.06 -0.14 0.12 -0.04 2.09 1.97 1xfxS1 GLU 139 HB3 -0.07 0.10 -0.02 -0.04 1.99 1.96 1xfxS1 GLU 139 HG2 -0.03 0.05 0.03 -0.04 2.34 2.34 1xfxS1 GLU 139 HG3 -0.08 0.08 0.03 -0.04 2.34 2.33 1xfxS1 GLU 140 H -0.03 -0.06 -0.04 -0.55 8.60 7.93 1xfxS1 GLU 140 HA -0.02 0.05 0.39 -0.75 4.29 3.96 1xfxS1 GLU 140 HB2 0.09 -0.14 0.20 -0.04 2.09 2.20 1xfxS1 GLU 140 HB3 0.05 0.49 0.21 -0.04 1.99 2.69 1xfxS1 GLU 140 HG2 0.03 0.02 0.20 -0.04 2.34 2.55 1xfxS1 GLU 140 HG3 0.03 -0.08 0.17 -0.04 2.34 2.43 1xfxS1 PHE 141 H 0.10 0.49 -0.42 -0.55 8.34 7.95 1xfxS1 PHE 141 HA -0.02 0.00 0.31 -0.75 4.62 4.15 1xfxS1 PHE 141 HB2 0.16 -0.07 -0.13 -0.04 3.15 3.07 1xfxS1 PHE 141 HB3 -0.18 0.18 0.13 -0.04 3.06 3.15 1xfxS1 PHE 141 HD2 0.05 0.00 -0.13 -0.04 7.28 7.17 1xfxS1 PHE 141 HE2 -0.15 0.08 -0.02 -0.04 7.38 7.25 1xfxS1 PHE 141 HZ -0.17 -0.04 -0.18 -0.04 7.32 6.89 1xfxS1 VAL 142 H -0.21 0.72 0.13 -0.55 8.24 8.34 1xfxS1 VAL 142 HA -0.15 -0.05 0.40 -0.75 4.13 3.58 1xfxS1 VAL 142 HB -0.35 0.07 0.17 -0.04 2.12 1.96 1xfxS1 VAL 142 HG13 -0.13 -0.02 -0.14 -0.04 0.97 0.64 1xfxS1 VAL 142 HG23 -0.93 0.01 0.00 -0.04 0.95 -0.01 1xfxS1 GLN 143 H -0.13 0.41 -0.43 -0.55 8.47 7.77 1xfxS1 GLN 143 HA -0.08 -0.01 0.26 -0.75 4.36 3.77 1xfxS1 GLN 143 HB2 -0.07 0.38 0.17 -0.04 2.15 2.59 1xfxS1 GLN 143 HB3 -0.06 -0.08 0.11 -0.04 2.02 1.96 1xfxS1 GLN 143 HG2 -0.09 0.00 -0.04 -0.04 2.40 2.23 1xfxS1 GLN 143 HG3 -0.05 -0.13 -0.06 -0.04 2.39 2.10 1xfxS1 GLN 143 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1xfxS1 GLN 143 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 1xfxS1 THR 146 HA -0.05 -0.18 0.30 -0.75 4.39 3.71 1xfxS1 THR 146 HB -0.03 -0.10 -0.14 -0.04 4.32 4.00 1xfxS1 THR 146 HG23 -0.03 -0.05 0.03 -0.04 1.22 1.13 1xfxS1 ALA 147 H -0.06 0.54 0.23 -0.55 8.40 8.56 1xfxS1 ALA 147 HA -0.03 -0.14 0.43 -0.75 4.34 3.84 1xfxS1 ALA 147 HB3 -0.04 -0.02 0.16 -0.04 1.41 1.47 1xfxS1 LYS 148 H -0.02 0.01 0.17 -0.55 8.42 8.03 1xfxS1 LYS 148 HA -0.03 0.25 0.69 -0.75 4.32 4.48 1xfxS1 LYS 148 HB2 -0.02 0.16 0.05 -0.04 1.87 2.02 1xfxS1 LYS 148 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.80 1xfxS1 LYS 148 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.42 1xfxS1 LYS 148 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1xfxS1 LYS 148 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.62 1xfxS1 LYS 148 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1xfxS1 LYS 148 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1xfxS1 LYS 148 HE3 -0.01 0.05 0.05 -0.04 2.99 3.04