============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 16.256 5.406 25.017 -99.200 -91.000 PHE 8 1.000 21.587 3.402 26.120 -99.200 -91.000 PHE 11 1.000 25.529 2.803 23.002 -99.200 -91.000 PHE 20 1.000 23.265 -5.941 22.013 -99.200 -91.000 TYR 51 0.840 15.428 1.520 26.514 -99.200 -91.000 HIS 56 0.900 0.556 3.640 23.755 -99.200 -91.000 TRP 58 1.040 -0.785 4.048 16.348 -99.200 -91.000 TRP6 58 1.020 -3.104 3.713 16.098 -99.200 -91.000 PHE 68 1.000 10.093 9.598 16.382 -99.200 -91.000 PHE 72 1.000 21.899 8.042 14.929 -99.200 -91.000 PHE 74 1.000 26.622 7.637 10.929 -99.200 -91.000 PHE 75 1.000 33.660 5.073 14.933 -99.200 -91.000 PHE 91 1.000 15.896 6.035 15.255 -99.200 -91.000 PHE 92 1.000 15.008 -1.126 13.125 -99.200 -91.000 TYR 106 0.840 17.494 -6.773 -0.411 -99.200 -91.000 PHE 107 1.000 20.246 -0.261 4.291 -99.200 -91.000 PHE 110 1.000 12.800 -2.658 4.149 -99.200 -91.000 TYR 119 0.840 8.823 -5.939 4.383 -99.200 -91.000 PHE 126 1.000 21.403 8.135 8.518 -99.200 -91.000 PHE 135 1.000 16.662 -3.654 -9.215 -99.200 -91.000 TRP 136 1.040 17.376 -0.921 -3.874 -99.200 -91.000 TRP6 136 1.020 18.349 -3.064 -4.114 -99.200 -91.000 PHE 140 1.000 22.657 10.456 -5.779 -99.200 -91.000 HIS 142 0.900 20.555 6.592 -1.555 -99.200 -91.000 TRP 158 1.040 26.125 10.798 3.632 -99.200 -91.000 TRP6 158 1.020 26.193 8.527 4.291 -99.200 -91.000 TYR 162 0.840 33.334 4.627 4.354 -99.200 -91.000 TYR 174 0.840 5.753 11.677 13.091 -99.200 -91.000 TYR 187 0.840 30.039 13.959 7.399 -99.200 -91.000 TRP 209 1.040 1.818 -0.622 23.260 -99.200 -91.000 TRP6 209 1.020 2.986 0.281 25.116 -99.200 -91.000 PHE 214 1.000 20.858 3.612 16.682 -99.200 -91.000 TYR 219 0.840 27.613 -9.106 -1.555 -99.200 -91.000 HIS 226 0.900 28.127 0.212 8.121 -99.200 -91.000 TRP 231 1.040 19.347 6.321 20.495 -99.200 -91.000 TRP6 231 1.020 18.522 4.111 20.736 -99.200 -91.000 TYR 232 0.840 17.614 13.440 24.206 -99.200 -91.000 PHE 233 1.000 12.729 7.621 21.336 -99.200 -91.000 PHE 237 1.000 0.925 9.151 23.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fx5B1 SER 1 HA 0.16 -0.08 0.16 -0.75 4.49 3.98 1fx5B1 SER 1 HB2 0.12 -0.11 0.15 -0.04 3.95 4.07 1fx5B1 SER 1 HB3 0.15 -0.01 0.08 -0.04 3.93 4.10 1fx5B1 ASP 2 H 0.12 0.02 0.15 -0.55 8.40 8.14 1fx5B1 ASP 2 HA 0.32 0.20 0.75 -0.75 4.63 5.14 1fx5B1 ASP 2 HB2 0.10 -0.03 0.14 -0.04 2.71 2.89 1fx5B1 ASP 2 HB3 0.16 -0.09 0.06 -0.04 2.70 2.80 1fx5B1 ASP 3 H 0.10 0.08 0.19 -0.55 8.40 8.22 1fx5B1 ASP 3 HA 0.04 0.38 1.05 -0.75 4.63 5.35 1fx5B1 ASP 3 HB2 0.04 -0.05 0.11 -0.04 2.71 2.78 1fx5B1 ASP 3 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 1fx5B1 LEU 4 H -0.00 0.59 0.32 -0.55 8.37 8.73 1fx5B1 LEU 4 HA 0.04 0.08 0.61 -0.75 4.35 4.33 1fx5B1 LEU 4 HB2 0.11 0.12 -0.15 -0.04 1.64 1.68 1fx5B1 LEU 4 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.65 1fx5B1 LEU 4 HG 0.08 -0.02 -0.26 -0.04 1.64 1.40 1fx5B1 LEU 4 HD13 0.13 -0.01 0.05 -0.04 0.93 1.06 1fx5B1 LEU 4 HD23 0.17 0.01 -0.12 -0.04 0.89 0.91 1fx5B1 SER 5 H -0.01 0.28 0.17 -0.55 8.46 8.36 1fx5B1 SER 5 HA -0.33 0.27 0.63 -0.75 4.49 4.31 1fx5B1 SER 5 HB2 -0.27 0.08 0.26 -0.04 3.95 3.98 1fx5B1 SER 5 HB3 -0.20 -0.00 0.26 -0.04 3.93 3.95 1fx5B1 PHE 6 H -0.77 0.47 0.38 -0.55 8.34 7.86 1fx5B1 PHE 6 HA -0.17 0.15 0.74 -0.75 4.62 4.58 1fx5B1 PHE 6 HB2 -0.41 -0.01 0.09 -0.04 3.15 2.78 1fx5B1 PHE 6 HB3 -0.36 0.06 0.02 -0.04 3.06 2.73 1fx5B1 PHE 6 HD2 -0.50 0.02 -0.32 -0.04 7.28 6.45 1fx5B1 PHE 6 HE2 -1.53 0.03 -0.14 -0.04 7.38 5.69 1fx5B1 PHE 6 HZ -1.46 0.01 -0.07 -0.04 7.32 5.76 1fx5B1 LYS 7 H -0.02 0.27 0.20 -0.55 8.42 8.32 1fx5B1 LYS 7 HA 0.23 0.29 1.05 -0.75 4.32 5.13 1fx5B1 LYS 7 HB2 0.23 0.02 -0.16 -0.04 1.87 1.91 1fx5B1 LYS 7 HB3 0.07 -0.03 0.10 -0.04 1.79 1.89 1fx5B1 LYS 7 HG2 0.11 -0.04 -0.21 -0.04 1.46 1.28 1fx5B1 LYS 7 HG3 0.23 0.04 0.03 -0.04 1.46 1.72 1fx5B1 LYS 7 HD2 0.08 0.00 -0.04 -0.04 1.69 1.69 1fx5B1 LYS 7 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 1fx5B1 LYS 7 HE2 0.05 0.00 -0.08 -0.04 2.99 2.92 1fx5B1 LYS 7 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1fx5B1 PHE 8 H 0.40 0.83 0.35 -0.55 8.34 9.36 1fx5B1 PHE 8 HA -0.06 0.14 0.96 -0.75 4.62 4.91 1fx5B1 PHE 8 HB2 0.01 -0.05 0.22 -0.04 3.15 3.30 1fx5B1 PHE 8 HB3 -0.67 0.07 -0.03 -0.04 3.06 2.38 1fx5B1 PHE 8 HD2 -0.05 0.08 -0.06 -0.04 7.28 7.21 1fx5B1 PHE 8 HE2 -0.31 -0.04 -0.06 -0.04 7.38 6.93 1fx5B1 PHE 8 HZ 0.11 0.04 -0.07 -0.04 7.32 7.36 1fx5B1 LYS 9 H 0.03 0.19 0.14 -0.55 8.42 8.22 1fx5B1 LYS 9 HA 0.08 0.06 0.58 -0.75 4.32 4.29 1fx5B1 LYS 9 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 1fx5B1 LYS 9 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 1fx5B1 LYS 9 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1fx5B1 LYS 9 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.42 1fx5B1 LYS 9 HD2 0.02 0.00 0.02 -0.04 1.69 1.68 1fx5B1 LYS 9 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1fx5B1 LYS 9 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.96 1fx5B1 LYS 9 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1fx5B1 ASN 10 H -0.03 0.19 0.05 -0.55 8.53 8.20 1fx5B1 ASN 10 HA 0.03 0.37 0.42 -0.75 4.76 4.83 1fx5B1 ASN 10 HB2 0.13 0.14 0.31 -0.04 2.88 3.42 1fx5B1 ASN 10 HB3 0.09 0.16 0.27 -0.04 2.79 3.27 1fx5B1 ASN 10 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.92 1fx5B1 ASN 10 HD22 0.06 0.06 -0.03 -0.04 7.74 7.79 1fx5B1 PHE 11 H 0.36 0.56 0.18 -0.55 8.34 8.89 1fx5B1 PHE 11 HA 0.28 0.13 0.92 -0.75 4.62 5.19 1fx5B1 PHE 11 HB2 0.11 -0.03 -0.32 -0.04 3.15 2.87 1fx5B1 PHE 11 HB3 0.14 -0.01 -0.10 -0.04 3.06 3.05 1fx5B1 PHE 11 HD2 -0.00 0.09 -0.09 -0.04 7.28 7.23 1fx5B1 PHE 11 HE2 -0.21 -0.00 -0.44 -0.04 7.38 6.69 1fx5B1 PHE 11 HZ 0.12 0.01 -0.34 -0.04 7.32 7.08 1fx5B1 SER 12 H 0.31 0.17 0.10 -0.55 8.46 8.50 1fx5B1 SER 12 HA 0.15 0.24 0.98 -0.75 4.49 5.09 1fx5B1 SER 12 HB2 0.10 -0.07 -0.03 -0.04 3.95 3.91 1fx5B1 SER 12 HB3 0.11 0.11 -0.06 -0.04 3.93 4.05 1fx5B1 GLN 13 H 0.09 0.21 0.07 -0.55 8.47 8.29 1fx5B1 GLN 13 HA 0.07 0.10 0.35 -0.75 4.36 4.12 1fx5B1 GLN 13 HB2 0.03 0.05 -0.03 -0.04 2.15 2.16 1fx5B1 GLN 13 HB3 0.04 0.04 -0.05 -0.04 2.02 2.01 1fx5B1 GLN 13 HG2 0.06 -0.16 0.13 -0.04 2.40 2.39 1fx5B1 GLN 13 HG3 0.04 0.04 0.01 -0.04 2.39 2.43 1fx5B1 GLN 13 HE21 0.05 0.20 0.07 -0.04 6.97 7.26 1fx5B1 GLN 13 HE22 0.06 -0.07 0.07 -0.04 7.69 7.71 1fx5B1 ASN 14 H 0.07 0.02 -0.20 -0.55 8.53 7.88 1fx5B1 ASN 14 HA 0.06 0.34 0.92 -0.75 4.76 5.33 1fx5B1 ASN 14 HB2 0.05 -0.07 0.07 -0.04 2.88 2.89 1fx5B1 ASN 14 HB3 0.04 0.02 0.18 -0.04 2.79 3.00 1fx5B1 ASN 14 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1fx5B1 ASN 14 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 1fx5B1 GLY 15 H 0.14 0.38 -0.51 -0.55 8.43 7.89 1fx5B1 GLY 15 HA2 0.10 -0.01 0.32 -0.51 4.01 3.91 1fx5B1 GLY 15 HA3 0.18 -0.01 0.29 -0.51 4.01 3.96 1fx5B1 LYS 16 H 0.08 0.03 0.19 -0.55 8.42 8.17 1fx5B1 LYS 16 HA 0.05 0.32 1.01 -0.75 4.32 4.95 1fx5B1 LYS 16 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1fx5B1 LYS 16 HB3 0.00 0.02 0.18 -0.04 1.79 1.96 1fx5B1 LYS 16 HG2 0.04 0.12 -0.08 -0.04 1.46 1.49 1fx5B1 LYS 16 HG3 0.04 0.02 -0.15 -0.04 1.46 1.32 1fx5B1 LYS 16 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1fx5B1 LYS 16 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1fx5B1 LYS 16 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1fx5B1 LYS 16 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1fx5B1 ASP 17 H 0.08 0.01 0.06 -0.55 8.40 8.00 1fx5B1 ASP 17 HA -0.14 0.36 1.12 -0.75 4.63 5.22 1fx5B1 ASP 17 HB2 -0.27 -0.02 0.25 -0.04 2.71 2.63 1fx5B1 ASP 17 HB3 -0.07 0.03 0.04 -0.04 2.70 2.67 1fx5B1 LEU 18 H -0.06 0.25 -0.24 -0.55 8.37 7.78 1fx5B1 LEU 18 HA -0.18 0.24 0.90 -0.75 4.35 4.55 1fx5B1 LEU 18 HB2 -0.18 -0.03 -0.10 -0.04 1.64 1.28 1fx5B1 LEU 18 HB3 -0.58 0.08 -0.14 -0.04 1.64 0.96 1fx5B1 LEU 18 HG 0.21 -0.14 -0.37 -0.04 1.64 1.30 1fx5B1 LEU 18 HD13 0.15 -0.00 -0.18 -0.04 0.93 0.86 1fx5B1 LEU 18 HD23 0.10 0.03 -0.16 -0.04 0.89 0.83 1fx5B1 SER 19 H -0.31 0.65 0.24 -0.55 8.46 8.49 1fx5B1 SER 19 HA -0.22 0.15 0.88 -0.75 4.49 4.54 1fx5B1 SER 19 HB2 -0.15 0.03 0.04 -0.04 3.95 3.83 1fx5B1 SER 19 HB3 -0.10 0.05 -0.10 -0.04 3.93 3.75 1fx5B1 PHE 20 H 0.02 0.20 0.17 -0.55 8.34 8.18 1fx5B1 PHE 20 HA -0.00 0.40 1.20 -0.75 4.62 5.46 1fx5B1 PHE 20 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.11 1fx5B1 PHE 20 HB3 -0.01 0.14 0.01 -0.04 3.06 3.16 1fx5B1 PHE 20 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.08 1fx5B1 PHE 20 HE2 -0.03 0.00 -0.21 -0.04 7.38 7.10 1fx5B1 PHE 20 HZ 0.01 -0.06 -0.19 -0.04 7.32 7.04 1fx5B1 GLN 21 H 0.14 0.69 0.44 -0.55 8.47 9.19 1fx5B1 GLN 21 HA 0.06 0.15 0.84 -0.75 4.36 4.65 1fx5B1 GLN 21 HB2 0.04 -0.01 0.03 -0.04 2.15 2.17 1fx5B1 GLN 21 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 1fx5B1 GLN 21 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1fx5B1 GLN 21 HG3 0.03 0.04 -0.37 -0.04 2.39 2.05 1fx5B1 GLN 21 HE21 0.01 0.36 -0.04 -0.04 6.97 7.26 1fx5B1 GLN 21 HE22 0.01 -0.11 0.01 -0.04 7.69 7.56 1fx5B1 GLY 22 H 0.03 0.14 0.20 -0.55 8.43 8.25 1fx5B1 GLY 22 HA2 0.02 0.03 0.44 -0.51 4.01 3.99 1fx5B1 GLY 22 HA3 0.03 0.08 0.68 -0.51 4.01 4.29 1fx5B1 ASN 23 H 0.02 0.46 0.42 -0.55 8.53 8.89 1fx5B1 ASN 23 HA -0.01 0.27 0.91 -0.75 4.76 5.17 1fx5B1 ASN 23 HB2 0.00 -0.06 0.14 -0.04 2.88 2.93 1fx5B1 ASN 23 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.82 1fx5B1 ASN 23 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1fx5B1 ASN 23 HD22 0.01 -0.04 0.09 -0.04 7.74 7.75 1fx5B1 ALA 24 H 0.04 0.23 -0.25 -0.55 8.40 7.87 1fx5B1 ALA 24 HA -0.02 0.23 0.50 -0.75 4.34 4.29 1fx5B1 ALA 24 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.47 1fx5B1 SER 25 H -0.13 0.62 0.23 -0.55 8.46 8.64 1fx5B1 SER 25 HA -0.94 0.09 0.32 -0.75 4.49 3.20 1fx5B1 SER 25 HB2 -0.34 -0.02 0.09 -0.04 3.95 3.64 1fx5B1 SER 25 HB3 -0.26 0.14 -0.41 -0.04 3.93 3.35 1fx5B1 VAL 26 H -0.29 0.26 0.11 -0.55 8.24 7.77 1fx5B1 VAL 26 HA -0.07 0.22 0.88 -0.75 4.13 4.42 1fx5B1 VAL 26 HB 0.02 0.06 -0.00 -0.04 2.12 2.15 1fx5B1 VAL 26 HG13 0.13 -0.02 -0.54 -0.04 0.97 0.51 1fx5B1 VAL 26 HG23 0.13 0.00 -0.21 -0.04 0.95 0.83 1fx5B1 ILE 27 H -0.01 0.47 0.22 -0.55 8.25 8.38 1fx5B1 ILE 27 HA -0.01 0.24 0.84 -0.75 4.18 4.49 1fx5B1 ILE 27 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1fx5B1 ILE 27 HG12 0.01 0.26 0.13 -0.04 1.49 1.85 1fx5B1 ILE 27 HG13 0.05 -0.24 -0.06 -0.04 1.21 0.92 1fx5B1 ILE 27 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.80 1fx5B1 ILE 27 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 1fx5B1 GLU 28 H 0.02 0.19 0.15 -0.55 8.60 8.41 1fx5B1 GLU 28 HA 0.04 0.07 0.35 -0.75 4.29 4.00 1fx5B1 THR 29 H 0.05 0.00 -0.37 -0.55 8.28 7.42 1fx5B1 THR 29 HA 0.06 0.15 0.52 -0.75 4.39 4.36 1fx5B1 THR 29 HB 0.08 0.07 0.05 -0.04 4.32 4.47 1fx5B1 THR 29 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.21 1fx5B1 GLY 30 H 0.09 0.58 -0.22 -0.55 8.43 8.34 1fx5B1 GLY 30 HA2 0.16 0.09 0.26 -0.51 4.01 4.02 1fx5B1 GLY 30 HA3 0.14 0.12 0.65 -0.51 4.01 4.42 1fx5B1 VAL 31 H 0.11 0.03 0.03 -0.55 8.24 7.86 1fx5B1 VAL 31 HA 0.24 0.32 0.97 -0.75 4.13 4.90 1fx5B1 VAL 31 HB 0.13 -0.15 -0.07 -0.04 2.12 1.98 1fx5B1 VAL 31 HG13 0.07 0.01 -0.33 -0.04 0.97 0.68 1fx5B1 VAL 31 HG23 0.25 0.04 -0.18 -0.04 0.95 1.02 1fx5B1 LEU 32 H -0.17 0.66 0.25 -0.55 8.37 8.56 1fx5B1 LEU 32 HA -0.29 0.13 0.66 -0.75 4.35 4.10 1fx5B1 LEU 32 HB2 -1.60 0.04 0.05 -0.04 1.64 0.08 1fx5B1 LEU 32 HB3 -0.59 -0.12 0.20 -0.04 1.64 1.08 1fx5B1 LEU 32 HG -0.89 -0.02 -0.15 -0.04 1.64 0.55 1fx5B1 LEU 32 HD13 -0.46 -0.00 -0.14 -0.04 0.93 0.29 1fx5B1 LEU 32 HD23 -0.08 0.01 -0.28 -0.04 0.89 0.50 1fx5B1 GLN 33 H -0.13 0.73 0.35 -0.55 8.47 8.87 1fx5B1 GLN 33 HA -0.13 0.10 0.88 -0.75 4.36 4.45 1fx5B1 GLN 33 HB2 -0.07 -0.08 -0.03 -0.04 2.15 1.93 1fx5B1 GLN 33 HB3 -0.08 0.05 0.13 -0.04 2.02 2.07 1fx5B1 GLN 33 HG2 -0.06 0.03 -0.25 -0.04 2.40 2.08 1fx5B1 GLN 33 HG3 -0.08 -0.03 -0.03 -0.04 2.39 2.21 1fx5B1 GLN 33 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1fx5B1 GLN 33 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.51 1fx5B1 LEU 34 H -0.11 0.57 0.31 -0.55 8.37 8.58 1fx5B1 LEU 34 HA -0.04 0.03 0.30 -0.75 4.35 3.88 1fx5B1 LEU 34 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1fx5B1 LEU 34 HB3 -0.03 -0.04 -0.14 -0.04 1.64 1.39 1fx5B1 LEU 34 HG -0.23 0.05 -0.05 -0.04 1.64 1.37 1fx5B1 LEU 34 HD13 -0.26 0.02 -0.17 -0.04 0.93 0.48 1fx5B1 LEU 34 HD23 -0.18 -0.01 -0.25 -0.04 0.89 0.41 1fx5B1 ASN 35 H -0.01 0.19 -0.11 -0.55 8.53 8.05 1fx5B1 ASN 35 HA 0.01 0.15 0.39 -0.75 4.76 4.56 1fx5B1 ASN 35 HB2 0.06 -0.01 -0.07 -0.04 2.88 2.82 1fx5B1 ASN 35 HB3 0.07 0.14 -0.37 -0.04 2.79 2.60 1fx5B1 ASN 35 HD21 0.09 0.33 0.00 -0.04 7.03 7.41 1fx5B1 ASN 35 HD22 0.07 0.24 -0.27 -0.04 7.74 7.73 1fx5B1 LYS 36 H 0.01 0.11 0.05 -0.55 8.42 8.03 1fx5B1 LYS 36 HA -0.01 0.16 0.76 -0.75 4.32 4.47 1fx5B1 LYS 36 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 1fx5B1 LYS 36 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 1fx5B1 LYS 36 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1fx5B1 LYS 36 HG3 -0.03 0.20 -0.09 -0.04 1.46 1.50 1fx5B1 LYS 36 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 1fx5B1 LYS 36 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1fx5B1 LYS 36 HE2 -0.04 0.09 -0.10 -0.04 2.99 2.90 1fx5B1 LYS 36 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1fx5B1 VAL 37 H -0.01 0.29 0.10 -0.55 8.24 8.07 1fx5B1 VAL 37 HA 0.01 0.14 0.62 -0.75 4.13 4.15 1fx5B1 VAL 37 HB 0.00 -0.03 -0.10 -0.04 2.12 1.95 1fx5B1 VAL 37 HG13 0.00 0.00 -0.44 -0.04 0.97 0.50 1fx5B1 VAL 37 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.85 1fx5B1 GLY 38 H -0.01 0.33 0.09 -0.55 8.43 8.29 1fx5B1 GLY 38 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 1fx5B1 GLY 38 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1fx5B1 ASN 39 H -0.01 0.18 0.13 -0.55 8.53 8.28 1fx5B1 ASN 39 HA -0.02 0.17 0.57 -0.75 4.76 4.72 1fx5B1 ASN 40 H -0.01 0.01 -0.37 -0.55 8.53 7.62 1fx5B1 ASN 40 HA -0.01 0.15 0.45 -0.75 4.76 4.60 1fx5B1 LEU 41 H -0.01 0.19 -0.84 -0.55 8.37 7.16 1fx5B1 LEU 41 HA -0.01 0.19 0.82 -0.75 4.35 4.60 1fx5B1 LEU 41 HB2 -0.01 0.05 -0.09 -0.04 1.64 1.54 1fx5B1 LEU 41 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 1fx5B1 LEU 41 HG -0.01 -0.13 -0.39 -0.04 1.64 1.08 1fx5B1 LEU 41 HD13 0.00 -0.06 -0.34 -0.04 0.93 0.49 1fx5B1 LEU 41 HD23 -0.00 0.05 -0.25 -0.04 0.89 0.65 1fx5B1 PRO 42 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1fx5B1 PRO 42 HB2 0.02 -0.04 0.09 -0.04 2.28 2.30 1fx5B1 PRO 42 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1fx5B1 PRO 42 HG2 0.02 0.10 -0.11 -0.04 2.03 2.00 1fx5B1 PRO 42 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 1fx5B1 PRO 42 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1fx5B1 PRO 42 HD3 0.00 0.17 0.16 -0.04 3.65 3.93 1fx5B1 ASP 43 H -0.03 0.13 0.16 -0.55 8.40 8.11 1fx5B1 ASP 43 HA -0.23 0.03 0.45 -0.75 4.63 4.12 1fx5B1 ASP 43 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1fx5B1 ASP 43 HB3 -0.41 -0.00 0.08 -0.04 2.70 2.33 1fx5B1 GLU 44 H 0.07 0.12 -0.09 -0.55 8.60 8.15 1fx5B1 GLU 44 HA 0.24 0.17 0.85 -0.75 4.29 4.79 1fx5B1 GLU 44 HB2 0.13 0.01 0.10 -0.04 2.09 2.29 1fx5B1 GLU 44 HB3 0.14 -0.11 -0.21 -0.04 1.99 1.76 1fx5B1 GLU 44 HG2 0.31 -0.00 -0.07 -0.04 2.34 2.53 1fx5B1 GLU 44 HG3 0.35 -0.05 -0.09 -0.04 2.34 2.51 1fx5B1 THR 45 H 0.09 0.56 0.32 -0.55 8.28 8.71 1fx5B1 THR 45 HA 0.04 0.14 0.82 -0.75 4.39 4.64 1fx5B1 THR 45 HB 0.02 0.14 -0.25 -0.04 4.32 4.19 1fx5B1 THR 45 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1fx5B1 GLY 46 H 0.03 0.28 0.29 -0.55 8.43 8.49 1fx5B1 GLY 46 HA2 0.06 0.09 0.53 -0.51 4.01 4.17 1fx5B1 GLY 46 HA3 0.05 0.03 0.62 -0.51 4.01 4.20 1fx5B1 GLY 47 H 0.03 0.56 0.45 -0.55 8.43 8.93 1fx5B1 GLY 47 HA2 0.03 0.01 0.86 -0.51 4.01 4.41 1fx5B1 GLY 47 HA3 0.03 0.22 0.48 -0.51 4.01 4.22 1fx5B1 ILE 48 H 0.07 0.63 0.39 -0.55 8.25 8.80 1fx5B1 ILE 48 HA 0.08 0.26 0.97 -0.75 4.18 4.73 1fx5B1 ILE 48 HB 0.05 -0.11 -0.00 -0.04 1.89 1.79 1fx5B1 ILE 48 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.48 1fx5B1 ILE 48 HG13 -0.01 -0.17 -0.55 -0.04 1.21 0.44 1fx5B1 ILE 48 HG23 0.18 0.04 -0.25 -0.04 0.93 0.86 1fx5B1 ILE 48 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.56 1fx5B1 ALA 49 H 0.08 0.64 0.27 -0.55 8.40 8.84 1fx5B1 ALA 49 HA -0.10 0.54 1.01 -0.75 4.34 5.03 1fx5B1 ALA 49 HB3 0.04 -0.04 -0.11 -0.04 1.41 1.26 1fx5B1 ARG 50 H -0.16 0.50 0.29 -0.55 8.46 8.53 1fx5B1 ARG 50 HA -0.04 0.09 1.06 -0.75 4.34 4.69 1fx5B1 ARG 50 HB2 -0.10 0.14 -0.01 -0.04 1.90 1.90 1fx5B1 ARG 50 HB3 -0.24 -0.04 -0.20 -0.04 1.80 1.28 1fx5B1 ARG 50 HG2 -0.05 -0.10 -0.25 -0.04 1.67 1.23 1fx5B1 ARG 50 HG3 -0.09 -0.02 -0.09 -0.04 1.67 1.43 1fx5B1 ARG 50 HD2 -0.05 0.05 -0.15 -0.04 3.22 3.03 1fx5B1 ARG 50 HD3 -0.11 -0.03 -0.28 -0.04 3.22 2.75 1fx5B1 TYR 51 H 0.25 0.37 0.27 -0.55 8.29 8.63 1fx5B1 TYR 51 HA -0.08 0.10 0.63 -0.75 4.56 4.46 1fx5B1 TYR 51 HB2 -0.31 -0.04 0.14 -0.04 3.06 2.81 1fx5B1 TYR 51 HB3 -0.15 0.05 0.16 -0.04 2.98 3.00 1fx5B1 TYR 51 HD2 -0.20 0.11 0.04 -0.04 7.15 7.05 1fx5B1 TYR 51 HE2 -0.19 -0.01 0.02 -0.04 6.85 6.63 1fx5B1 ILE 52 H -0.61 0.45 0.15 -0.55 8.25 7.69 1fx5B1 ILE 52 HA -0.21 0.10 0.27 -0.75 4.18 3.60 1fx5B1 ILE 52 HB -0.27 -0.07 -0.25 -0.04 1.89 1.26 1fx5B1 ILE 52 HG12 -0.15 -0.01 -0.02 -0.04 1.49 1.27 1fx5B1 ILE 52 HG13 -0.14 0.01 -0.01 -0.04 1.21 1.03 1fx5B1 ILE 52 HG23 -0.42 0.01 -0.06 -0.04 0.93 0.42 1fx5B1 ILE 52 HD13 -0.11 0.00 -0.02 -0.04 0.88 0.71 1fx5B1 ALA 53 H -0.56 -0.00 -0.26 -0.55 8.40 7.03 1fx5B1 ALA 53 HA -0.06 0.23 0.93 -0.75 4.34 4.69 1fx5B1 ALA 53 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1fx5B1 PRO 54 HA 0.13 0.17 0.53 -0.51 4.44 4.77 1fx5B1 PRO 54 HB2 0.38 -0.04 -0.05 -0.04 2.28 2.54 1fx5B1 PRO 54 HB3 0.26 0.01 -0.03 -0.04 2.02 2.23 1fx5B1 PRO 54 HG2 -0.09 -0.02 0.04 -0.04 2.03 1.92 1fx5B1 PRO 54 HG3 0.01 0.07 -0.00 -0.04 2.03 2.06 1fx5B1 PRO 54 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 1fx5B1 PRO 54 HD3 -0.04 0.28 0.28 -0.04 3.65 4.13 1fx5B1 ILE 55 H 0.15 0.74 0.35 -0.55 8.25 8.94 1fx5B1 ILE 55 HA 0.15 0.14 0.68 -0.75 4.18 4.39 1fx5B1 ILE 55 HB 0.00 -0.06 -0.03 -0.04 1.89 1.77 1fx5B1 ILE 55 HG12 -0.03 0.07 0.02 -0.04 1.49 1.51 1fx5B1 ILE 55 HG13 -0.25 -0.07 -0.11 -0.04 1.21 0.73 1fx5B1 ILE 55 HG23 0.09 0.01 -0.26 -0.04 0.93 0.73 1fx5B1 ILE 55 HD13 0.01 0.01 -0.19 -0.04 0.88 0.66 1fx5B1 HIS 56 H -0.09 0.25 0.04 -0.55 8.41 8.06 1fx5B1 HIS 56 HA -1.25 0.11 0.63 -0.75 4.63 3.36 1fx5B1 HIS 56 HB2 -1.00 0.11 0.13 -0.04 3.26 2.46 1fx5B1 HIS 56 HB3 -0.15 0.07 0.20 -0.04 3.20 3.27 1fx5B1 HIS 56 HD2 -0.21 0.03 -0.08 -0.04 6.97 6.67 1fx5B1 HIS 56 HE1 -0.45 -0.08 0.07 -0.04 7.75 7.24 1fx5B1 ILE 57 H -0.11 0.54 0.29 -0.55 8.25 8.42 1fx5B1 ILE 57 HA -0.07 0.07 0.63 -0.75 4.18 4.06 1fx5B1 ILE 57 HB 0.05 0.00 -0.06 -0.04 1.89 1.85 1fx5B1 ILE 57 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 1fx5B1 ILE 57 HG13 0.13 -0.07 -0.06 -0.04 1.21 1.18 1fx5B1 ILE 57 HG23 0.31 0.03 -0.14 -0.04 0.93 1.09 1fx5B1 ILE 57 HD13 0.15 -0.00 -0.10 -0.04 0.88 0.88 1fx5B1 TRP 58 H -0.11 0.41 0.18 -0.55 7.97 7.91 1fx5B1 TRP 58 HA 0.16 0.12 0.71 -0.75 4.62 4.86 1fx5B1 TRP 58 HB2 0.06 0.16 0.09 -0.04 3.23 3.49 1fx5B1 TRP 58 HB3 0.03 -0.04 -0.12 -0.04 3.23 3.06 1fx5B1 TRP 58 HD1 0.02 0.00 -0.26 -0.04 7.22 6.94 1fx5B1 TRP 58 HE1 0.05 0.30 -0.49 -0.04 10.20 10.02 1fx5B1 TRP 58 HE3 0.03 0.11 -0.37 -0.04 7.59 7.32 1fx5B1 TRP 58 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.46 1fx5B1 TRP 58 HZ3 0.03 -0.01 -0.12 -0.04 7.13 6.99 1fx5B1 TRP 58 HH2 0.04 -0.03 -0.03 -0.04 7.19 7.13 1fx5B1 ASN 59 H 0.17 0.68 0.18 -0.55 8.53 9.02 1fx5B1 ASN 59 HA -0.36 0.13 0.90 -0.75 4.76 4.68 1fx5B1 ASN 59 HB2 -0.69 0.12 -0.04 -0.04 2.88 2.23 1fx5B1 ASN 59 HB3 -0.24 -0.09 0.14 -0.04 2.79 2.56 1fx5B1 ASN 59 HD21 -0.13 0.03 -0.04 -0.04 7.03 6.85 1fx5B1 ASN 59 HD22 -0.38 0.07 -0.04 -0.04 7.74 7.35 1fx5B1 CYS 60 H -0.38 0.21 0.13 -0.55 8.50 7.92 1fx5B1 CYS 60 HA 0.20 0.16 0.33 -0.75 4.58 4.52 1fx5B1 CYS 60 HB2 -0.40 0.04 0.11 -0.04 2.97 2.68 1fx5B1 CYS 60 HB3 -0.08 -0.02 0.10 -0.04 2.97 2.92 1fx5B1 ASN 61 H -0.04 0.07 -0.04 -0.55 8.53 7.97 1fx5B1 ASN 61 HA 0.02 0.13 0.39 -0.75 4.76 4.54 1fx5B1 ASN 61 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.81 1fx5B1 ASN 61 HB3 -0.01 0.05 0.02 -0.04 2.79 2.82 1fx5B1 ASN 61 HD21 0.00 0.03 0.02 -0.04 7.03 7.03 1fx5B1 ASN 61 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1fx5B1 THR 62 H -0.02 0.03 -0.25 -0.55 8.28 7.49 1fx5B1 THR 62 HA 0.01 0.23 0.87 -0.75 4.39 4.75 1fx5B1 THR 62 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1fx5B1 THR 62 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 1fx5B1 GLY 63 H 0.09 0.17 -0.20 -0.55 8.43 7.94 1fx5B1 GLY 63 HA2 0.22 0.03 0.31 -0.51 4.01 4.06 1fx5B1 GLY 63 HA3 0.10 0.06 0.42 -0.51 4.01 4.08 1fx5B1 GLU 64 H 0.08 -0.05 -0.27 -0.55 8.60 7.81 1fx5B1 GLU 64 HA 0.14 0.21 0.73 -0.75 4.29 4.62 1fx5B1 GLU 64 HB2 -0.00 -0.11 0.02 -0.04 2.09 1.95 1fx5B1 GLU 64 HB3 0.28 0.08 -0.02 -0.04 1.99 2.29 1fx5B1 GLU 64 HG2 0.08 0.05 -0.01 -0.04 2.34 2.42 1fx5B1 GLU 64 HG3 0.04 0.06 -0.11 -0.04 2.34 2.28 1fx5B1 LEU 65 H 0.19 0.24 0.24 -0.55 8.37 8.50 1fx5B1 LEU 65 HA 0.32 0.15 1.02 -0.75 4.35 5.09 1fx5B1 LEU 65 HB2 0.12 0.00 0.03 -0.04 1.64 1.75 1fx5B1 LEU 65 HB3 0.12 -0.01 0.03 -0.04 1.64 1.74 1fx5B1 LEU 65 HG 0.12 -0.01 0.00 -0.04 1.64 1.70 1fx5B1 LEU 65 HD13 0.08 -0.05 0.04 -0.04 0.93 0.95 1fx5B1 LEU 65 HD23 0.21 0.02 0.05 -0.04 0.89 1.13 1fx5B1 ALA 66 H -0.06 0.69 0.35 -0.55 8.40 8.84 1fx5B1 ALA 66 HA -0.37 0.11 0.80 -0.75 4.34 4.13 1fx5B1 ALA 66 HB3 -0.80 -0.00 0.05 -0.04 1.41 0.63 1fx5B1 SER 67 H -0.14 0.55 0.44 -0.55 8.46 8.76 1fx5B1 SER 67 HA -0.04 0.17 0.97 -0.75 4.49 4.83 1fx5B1 SER 67 HB2 -0.09 -0.02 0.20 -0.04 3.95 4.01 1fx5B1 SER 67 HB3 -0.14 0.08 0.27 -0.04 3.93 4.09 1fx5B1 PHE 68 H -0.33 0.31 0.39 -0.55 8.34 8.16 1fx5B1 PHE 68 HA -0.24 0.29 1.01 -0.75 4.62 4.93 1fx5B1 PHE 68 HB2 -0.53 0.03 0.15 -0.04 3.15 2.76 1fx5B1 PHE 68 HB3 -0.12 -0.00 -0.09 -0.04 3.06 2.81 1fx5B1 PHE 68 HD2 0.01 0.04 -0.28 -0.04 7.28 7.01 1fx5B1 PHE 68 HE2 0.05 -0.00 -0.18 -0.04 7.38 7.20 1fx5B1 PHE 68 HZ 0.12 0.01 -0.16 -0.04 7.32 7.25 1fx5B1 ILE 69 H -0.20 0.52 0.38 -0.55 8.25 8.40 1fx5B1 ILE 69 HA 0.05 0.21 0.81 -0.75 4.18 4.49 1fx5B1 ILE 69 HB -0.05 0.03 0.14 -0.04 1.89 1.97 1fx5B1 ILE 69 HG12 0.09 -0.05 -0.26 -0.04 1.49 1.23 1fx5B1 ILE 69 HG13 0.03 0.16 0.13 -0.04 1.21 1.49 1fx5B1 ILE 69 HG23 -0.06 -0.03 -0.04 -0.04 0.93 0.77 1fx5B1 ILE 69 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1fx5B1 THR 70 H 0.11 0.73 0.45 -0.55 8.28 9.02 1fx5B1 THR 70 HA 0.08 0.21 0.82 -0.75 4.39 4.74 1fx5B1 THR 70 HB 0.30 -0.05 0.00 -0.04 4.32 4.52 1fx5B1 THR 70 HG23 -0.36 -0.01 -0.05 -0.04 1.22 0.75 1fx5B1 SER 71 H 0.44 0.51 0.38 -0.55 8.46 9.25 1fx5B1 SER 71 HA 0.07 0.16 0.63 -0.75 4.49 4.59 1fx5B1 SER 71 HB2 0.05 0.16 0.26 -0.04 3.95 4.38 1fx5B1 SER 71 HB3 0.11 0.03 0.07 -0.04 3.93 4.10 1fx5B1 PHE 72 H -0.24 0.53 0.38 -0.55 8.34 8.45 1fx5B1 PHE 72 HA 0.24 0.07 0.49 -0.75 4.62 4.67 1fx5B1 PHE 72 HB2 0.13 0.16 0.33 -0.04 3.15 3.72 1fx5B1 PHE 72 HB3 0.30 0.00 0.11 -0.04 3.06 3.44 1fx5B1 PHE 72 HD2 0.01 -0.00 -0.29 -0.04 7.28 6.96 1fx5B1 PHE 72 HE2 -0.34 -0.01 -0.16 -0.04 7.38 6.83 1fx5B1 PHE 72 HZ -0.27 0.02 -0.16 -0.04 7.32 6.86 1fx5B1 SER 73 H 0.33 0.21 0.35 -0.55 8.46 8.80 1fx5B1 SER 73 HA 0.01 0.42 1.18 -0.75 4.49 5.35 1fx5B1 SER 73 HB2 0.15 -0.12 0.17 -0.04 3.95 4.11 1fx5B1 SER 73 HB3 0.07 0.05 0.09 -0.04 3.93 4.10 1fx5B1 PHE 74 H -0.10 0.49 0.43 -0.55 8.34 8.60 1fx5B1 PHE 74 HA 0.14 0.14 1.00 -0.75 4.62 5.14 1fx5B1 PHE 74 HB2 -0.06 0.20 0.17 -0.04 3.15 3.41 1fx5B1 PHE 74 HB3 0.10 -0.07 -0.20 -0.04 3.06 2.85 1fx5B1 PHE 74 HD2 -0.08 0.01 -0.18 -0.04 7.28 6.99 1fx5B1 PHE 74 HE2 -0.21 -0.00 -0.14 -0.04 7.38 6.99 1fx5B1 PHE 74 HZ -0.19 0.01 -0.10 -0.04 7.32 6.99 1fx5B1 PHE 75 H 0.09 0.63 0.42 -0.55 8.34 8.93 1fx5B1 PHE 75 HA -0.12 0.20 0.56 -0.75 4.62 4.52 1fx5B1 PHE 75 HB2 -0.00 0.09 -0.09 -0.04 3.15 3.11 1fx5B1 PHE 75 HB3 -0.03 0.04 -0.17 -0.04 3.06 2.86 1fx5B1 PHE 75 HD2 0.04 -0.01 -0.28 -0.04 7.28 6.98 1fx5B1 PHE 75 HE2 0.04 -0.01 -0.19 -0.04 7.38 7.18 1fx5B1 PHE 75 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.15 1fx5B1 MET 76 H 0.12 0.29 0.19 -0.55 8.47 8.52 1fx5B1 MET 76 HA -0.19 0.22 0.83 -0.75 4.52 4.63 1fx5B1 MET 76 HB2 -0.14 0.03 0.05 -0.04 2.15 2.05 1fx5B1 MET 76 HB3 0.02 -0.01 0.12 -0.04 2.03 2.12 1fx5B1 MET 76 HG2 0.02 -0.06 0.00 -0.04 2.63 2.55 1fx5B1 MET 76 HG3 -0.70 -0.00 0.02 -0.04 2.56 1.84 1fx5B1 MET 76 HE3 0.08 0.06 -0.06 -0.04 2.10 2.14 1fx5B1 GLU 77 H -0.05 0.53 0.30 -0.55 8.60 8.83 1fx5B1 GLU 77 HA 0.21 0.07 0.83 -0.75 4.29 4.65 1fx5B1 GLU 77 HB2 0.06 -0.00 0.04 -0.04 2.09 2.14 1fx5B1 GLU 77 HB3 0.10 0.05 0.00 -0.04 1.99 2.10 1fx5B1 GLU 77 HG2 0.24 0.00 -0.01 -0.04 2.34 2.53 1fx5B1 GLU 77 HG3 0.26 -0.02 -0.44 -0.04 2.34 2.10 1fx5B1 THR 78 H 0.11 0.26 0.16 -0.55 8.28 8.26 1fx5B1 THR 78 HA 0.02 0.12 0.92 -0.75 4.39 4.70 1fx5B1 THR 78 HB 0.07 -0.01 -0.18 -0.04 4.32 4.16 1fx5B1 THR 78 HG23 -0.34 0.03 -0.14 -0.04 1.22 0.73 1fx5B1 SER 79 H -0.01 0.21 0.16 -0.55 8.46 8.28 1fx5B1 SER 79 HA -0.01 0.14 0.72 -0.75 4.49 4.59 1fx5B1 SER 79 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1fx5B1 SER 79 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1fx5B1 ALA 80 H -0.03 0.04 -0.06 -0.55 8.40 7.80 1fx5B1 ALA 80 HA -0.03 0.13 0.56 -0.75 4.34 4.25 1fx5B1 ALA 80 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 1fx5B1 ASN 81 H -0.05 0.13 0.06 -0.55 8.53 8.13 1fx5B1 ASN 81 HA -0.09 0.20 0.54 -0.75 4.76 4.66 1fx5B1 ASN 81 HB2 -0.04 0.05 0.09 -0.04 2.88 2.94 1fx5B1 ASN 81 HB3 -0.05 -0.04 0.11 -0.04 2.79 2.77 1fx5B1 ASN 81 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 1fx5B1 ASN 81 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1fx5B1 PRO 82 HA -0.69 0.05 0.25 -0.51 4.44 3.55 1fx5B1 PRO 82 HB2 -0.13 -0.02 0.09 -0.04 2.28 2.18 1fx5B1 PRO 82 HB3 -0.25 0.06 0.02 -0.04 2.02 1.81 1fx5B1 PRO 82 HG2 -0.11 0.03 0.08 -0.04 2.03 1.99 1fx5B1 PRO 82 HG3 -0.28 0.04 0.07 -0.04 2.03 1.82 1fx5B1 PRO 82 HD2 -0.11 0.05 0.20 -0.04 3.68 3.78 1fx5B1 PRO 82 HD3 -0.15 0.38 0.26 -0.04 3.65 4.10 1fx5B1 LYS 83 H -0.09 0.05 -0.22 -0.55 8.42 7.60 1fx5B1 LYS 83 HA -0.03 0.13 0.37 -0.75 4.32 4.03 1fx5B1 ALA 84 H -0.06 0.38 -0.31 -0.55 8.40 7.87 1fx5B1 ALA 84 HA -0.01 0.26 0.95 -0.75 4.34 4.78 1fx5B1 ALA 84 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 1fx5B1 ALA 85 H -0.06 0.31 -0.20 -0.55 8.40 7.90 1fx5B1 ALA 85 HA 0.04 0.14 0.61 -0.75 4.34 4.38 1fx5B1 ALA 85 HB3 -0.01 -0.03 -0.14 -0.04 1.41 1.19 1fx5B1 THR 86 H 0.12 0.33 0.25 -0.55 8.28 8.44 1fx5B1 THR 86 HA 0.14 0.18 0.72 -0.75 4.39 4.68 1fx5B1 THR 86 HB 0.05 -0.04 0.07 -0.04 4.32 4.35 1fx5B1 THR 86 HG23 0.03 0.05 -0.14 -0.04 1.22 1.13 1fx5B1 ASP 87 H 0.23 0.43 0.39 -0.55 8.40 8.90 1fx5B1 ASP 87 HA 0.10 0.02 0.37 -0.75 4.63 4.36 1fx5B1 ASP 87 HB2 0.01 0.11 -0.18 -0.04 2.71 2.62 1fx5B1 ASP 87 HB3 -0.18 0.03 -0.10 -0.04 2.70 2.42 1fx5B1 GLY 88 H -0.05 0.19 0.33 -0.55 8.43 8.36 1fx5B1 GLY 88 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 1fx5B1 GLY 88 HA3 0.24 0.39 1.14 -0.51 4.01 5.27 1fx5B1 LEU 89 H -0.07 0.49 0.36 -0.55 8.37 8.61 1fx5B1 LEU 89 HA -0.17 0.18 0.84 -0.75 4.35 4.44 1fx5B1 LEU 89 HB2 -0.22 0.14 0.23 -0.04 1.64 1.75 1fx5B1 LEU 89 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.24 1fx5B1 LEU 89 HG -0.44 -0.01 -0.09 -0.04 1.64 1.05 1fx5B1 LEU 89 HD13 -0.75 0.00 -0.14 -0.04 0.93 -0.00 1fx5B1 LEU 89 HD23 -0.41 -0.03 -0.09 -0.04 0.89 0.33 1fx5B1 THR 90 H -0.09 0.46 0.35 -0.55 8.28 8.45 1fx5B1 THR 90 HA 0.09 0.27 1.05 -0.75 4.39 5.05 1fx5B1 THR 90 HB -0.08 0.03 -0.13 -0.04 4.32 4.10 1fx5B1 THR 90 HG23 -0.69 -0.04 -0.31 -0.04 1.22 0.14 1fx5B1 PHE 91 H 0.26 0.58 0.35 -0.55 8.34 8.98 1fx5B1 PHE 91 HA -0.21 0.31 0.96 -0.75 4.62 4.92 1fx5B1 PHE 91 HB2 0.12 -0.03 0.01 -0.04 3.15 3.20 1fx5B1 PHE 91 HB3 0.18 -0.05 0.17 -0.04 3.06 3.32 1fx5B1 PHE 91 HD2 -0.56 -0.02 -0.08 -0.04 7.28 6.58 1fx5B1 PHE 91 HE2 -0.15 -0.03 -0.09 -0.04 7.38 7.07 1fx5B1 PHE 91 HZ 0.12 -0.02 -0.05 -0.04 7.32 7.32 1fx5B1 PHE 92 H -0.96 0.52 0.25 -0.55 8.34 7.60 1fx5B1 PHE 92 HA -0.28 0.25 0.92 -0.75 4.62 4.76 1fx5B1 PHE 92 HB2 -0.19 0.03 -0.17 -0.04 3.15 2.78 1fx5B1 PHE 92 HB3 -0.20 -0.09 -0.38 -0.04 3.06 2.35 1fx5B1 PHE 92 HD2 -0.22 -0.02 -0.49 -0.04 7.28 6.51 1fx5B1 PHE 92 HE2 -0.15 0.04 -0.51 -0.04 7.38 6.71 1fx5B1 PHE 92 HZ -0.14 0.02 -0.31 -0.04 7.32 6.85 1fx5B1 LEU 93 H 0.01 0.53 0.28 -0.55 8.37 8.64 1fx5B1 LEU 93 HA -0.27 0.35 0.88 -0.75 4.35 4.56 1fx5B1 LEU 93 HB2 -0.01 -0.06 0.17 -0.04 1.64 1.69 1fx5B1 LEU 93 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 1fx5B1 LEU 93 HG -0.18 -0.07 -0.25 -0.04 1.64 1.11 1fx5B1 LEU 93 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1fx5B1 LEU 93 HD23 -0.30 0.02 -0.10 -0.04 0.89 0.48 1fx5B1 ALA 94 H -0.04 0.34 0.28 -0.55 8.40 8.43 1fx5B1 ALA 94 HA 0.09 0.42 0.67 -0.75 4.34 4.76 1fx5B1 ALA 94 HB3 0.17 0.00 -0.06 -0.04 1.41 1.48 1fx5B1 PRO 95 HA 0.08 0.20 0.71 -0.51 4.44 4.92 1fx5B1 PRO 95 HB2 0.05 -0.13 -0.01 -0.04 2.28 2.15 1fx5B1 PRO 95 HB3 0.08 0.04 0.17 -0.04 2.02 2.26 1fx5B1 PRO 95 HG2 0.06 -0.06 0.13 -0.04 2.03 2.12 1fx5B1 PRO 95 HG3 0.07 0.10 0.10 -0.04 2.03 2.27 1fx5B1 PRO 95 HD2 0.09 0.20 0.28 -0.04 3.68 4.21 1fx5B1 PRO 95 HD3 0.09 0.19 0.24 -0.04 3.65 4.13 1fx5B1 PRO 96 HA 0.01 0.07 0.25 -0.51 4.44 4.26 1fx5B1 PRO 96 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.21 1fx5B1 PRO 96 HB3 0.00 0.07 -0.02 -0.04 2.02 2.03 1fx5B1 PRO 96 HG2 0.08 0.01 -0.09 -0.04 2.03 1.99 1fx5B1 PRO 96 HG3 0.08 0.01 -0.26 -0.04 2.03 1.82 1fx5B1 PRO 96 HD2 0.06 0.03 0.17 -0.04 3.68 3.90 1fx5B1 PRO 96 HD3 0.10 0.35 0.34 -0.04 3.65 4.40 1fx5B1 ASP 97 H 0.02 0.03 -0.38 -0.55 8.40 7.53 1fx5B1 ASP 97 HA -0.00 0.25 0.74 -0.75 4.63 4.87 1fx5B1 ASP 97 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1fx5B1 ASP 97 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 1fx5B1 SER 98 H 0.03 0.51 -0.33 -0.55 8.46 8.13 1fx5B1 SER 98 HA 0.02 0.01 0.38 -0.75 4.49 4.15 1fx5B1 SER 98 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 1fx5B1 SER 98 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 1fx5B1 PRO 99 HA 0.00 0.10 0.64 -0.51 4.44 4.68 1fx5B1 PRO 99 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 1fx5B1 PRO 99 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1fx5B1 PRO 99 HG2 0.00 0.03 -0.15 -0.04 2.03 1.88 1fx5B1 PRO 99 HG3 0.00 -0.03 -0.00 -0.04 2.03 1.96 1fx5B1 PRO 99 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 1fx5B1 PRO 99 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1fx5B1 LEU 100 H -0.00 0.04 0.09 -0.55 8.37 7.95 1fx5B1 LEU 100 HA -0.04 0.13 0.42 -0.75 4.35 4.10 1fx5B1 LEU 100 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 1fx5B1 LEU 100 HB3 -0.00 -0.05 0.15 -0.04 1.64 1.70 1fx5B1 LEU 100 HG -0.01 0.20 -0.20 -0.04 1.64 1.60 1fx5B1 LEU 100 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1fx5B1 LEU 100 HD23 0.01 -0.05 -0.02 -0.04 0.89 0.79 1fx5B1 ARG 101 H -0.08 0.76 0.09 -0.55 8.46 8.69 1fx5B1 ARG 101 HA -0.02 0.11 0.53 -0.75 4.34 4.21 1fx5B1 ARG 101 HB2 -0.11 0.26 -0.34 -0.04 1.90 1.67 1fx5B1 ARG 101 HB3 -0.07 -0.15 -0.48 -0.04 1.80 1.05 1fx5B1 ARG 101 HG2 0.04 -0.19 -0.58 -0.04 1.67 0.90 1fx5B1 ARG 101 HG3 0.01 -0.06 -0.29 -0.04 1.67 1.29 1fx5B1 ARG 101 HD2 0.07 -0.11 -0.15 -0.04 3.22 2.99 1fx5B1 ARG 101 HD3 0.01 0.08 -0.32 -0.04 3.22 2.94 1fx5B1 ARG 102 H -0.03 0.38 -0.12 -0.55 8.46 8.13 1fx5B1 ARG 102 HA 0.02 0.10 0.66 -0.75 4.34 4.36 1fx5B1 ARG 102 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 1fx5B1 ARG 102 HB3 -0.10 0.22 0.16 -0.04 1.80 2.04 1fx5B1 ARG 102 HG2 0.21 0.09 -0.22 -0.04 1.67 1.71 1fx5B1 ARG 102 HG3 0.06 -0.09 -0.00 -0.04 1.67 1.59 1fx5B1 ARG 102 HD2 -0.10 0.00 0.04 -0.04 3.22 3.12 1fx5B1 ARG 102 HD3 -0.47 0.12 -0.02 -0.04 3.22 2.81 1fx5B1 ALA 103 H 0.07 0.15 -0.03 -0.55 8.40 8.04 1fx5B1 ALA 103 HA 0.04 0.02 0.33 -0.75 4.34 3.97 1fx5B1 ALA 103 HB3 0.06 0.05 -0.28 -0.04 1.41 1.20 1fx5B1 GLY 104 H 0.06 0.26 0.10 -0.55 8.43 8.30 1fx5B1 GLY 104 HA2 0.06 0.13 0.21 -0.51 4.01 3.91 1fx5B1 GLY 104 HA3 0.03 0.06 0.44 -0.51 4.01 4.04 1fx5B1 GLY 105 H -0.21 0.18 0.11 -0.55 8.43 7.96 1fx5B1 GLY 105 HA2 -0.42 0.10 0.35 -0.51 4.01 3.53 1fx5B1 GLY 105 HA3 -0.21 0.06 0.27 -0.51 4.01 3.61 1fx5B1 TYR 106 H -0.24 0.36 -0.72 -0.55 8.29 7.15 1fx5B1 TYR 106 HA -0.12 0.18 0.66 -0.75 4.56 4.52 1fx5B1 TYR 106 HB2 -0.07 0.29 -0.15 -0.04 3.06 3.09 1fx5B1 TYR 106 HB3 -0.03 -0.05 0.04 -0.04 2.98 2.90 1fx5B1 TYR 106 HD2 -0.16 0.08 -0.19 -0.04 7.15 6.84 1fx5B1 TYR 106 HE2 -0.42 -0.04 -0.23 -0.04 6.85 6.12 1fx5B1 PHE 107 H -0.42 0.29 -0.50 -0.55 8.34 7.15 1fx5B1 PHE 107 HA -0.04 0.02 0.05 -0.75 4.62 3.89 1fx5B1 PHE 107 HB2 -0.11 0.10 -0.33 -0.04 3.15 2.76 1fx5B1 PHE 107 HB3 -0.12 -0.02 -0.08 -0.04 3.06 2.79 1fx5B1 PHE 107 HD2 0.02 -0.00 -0.34 -0.04 7.28 6.91 1fx5B1 PHE 107 HE2 0.04 0.01 -0.35 -0.04 7.38 7.04 1fx5B1 PHE 107 HZ 0.04 0.00 -0.07 -0.04 7.32 7.25 1fx5B1 GLY 108 H 0.02 0.39 -0.55 -0.55 8.43 7.74 1fx5B1 GLY 108 HA2 -0.03 -0.01 -0.47 -0.51 4.01 2.99 1fx5B1 GLY 108 HA3 -0.06 0.03 0.07 -0.51 4.01 3.54 1fx5B1 LEU 109 H -0.23 0.38 -0.57 -0.55 8.37 7.40 1fx5B1 LEU 109 HA -0.45 0.21 0.68 -0.75 4.35 4.03 1fx5B1 LEU 109 HB2 -1.30 0.01 -0.18 -0.04 1.64 0.12 1fx5B1 LEU 109 HB3 -1.06 -0.04 -0.16 -0.04 1.64 0.34 1fx5B1 LEU 109 HG -0.44 0.21 -0.27 -0.04 1.64 1.11 1fx5B1 LEU 109 HD13 -0.53 -0.03 -0.27 -0.04 0.93 0.06 1fx5B1 LEU 109 HD23 -1.08 0.01 -0.32 -0.04 0.89 -0.54 1fx5B1 PHE 110 H -0.19 0.32 0.03 -0.55 8.34 7.95 1fx5B1 PHE 110 HA -0.36 0.24 0.91 -0.75 4.62 4.66 1fx5B1 PHE 110 HB2 -0.14 0.00 -0.07 -0.04 3.15 2.90 1fx5B1 PHE 110 HB3 -0.37 0.00 0.06 -0.04 3.06 2.71 1fx5B1 PHE 110 HD2 -0.89 0.06 -0.16 -0.04 7.28 6.25 1fx5B1 PHE 110 HE2 -0.19 -0.02 -0.34 -0.04 7.38 6.79 1fx5B1 PHE 110 HZ -0.13 -0.02 -0.38 -0.04 7.32 6.75 1fx5B1 ASN 111 H 0.24 0.16 0.13 -0.55 8.53 8.51 1fx5B1 ASN 111 HA -0.10 0.08 0.57 -0.75 4.76 4.56 1fx5B1 ASN 111 HB2 0.07 -0.02 0.08 -0.04 2.88 2.97 1fx5B1 ASN 111 HB3 -0.05 -0.00 -0.06 -0.04 2.79 2.64 1fx5B1 ASN 111 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 1fx5B1 ASN 111 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1fx5B1 ASP 112 H -0.11 0.18 0.07 -0.55 8.40 7.98 1fx5B1 ASP 112 HA -0.81 0.16 0.39 -0.75 4.63 3.61 1fx5B1 ASP 112 HB2 -0.12 -0.20 0.19 -0.04 2.71 2.53 1fx5B1 ASP 112 HB3 -0.19 0.17 -0.01 -0.04 2.70 2.64 1fx5B1 THR 113 H -0.13 0.14 0.10 -0.55 8.28 7.84 1fx5B1 THR 113 HA -0.38 0.13 0.46 -0.75 4.39 3.85 1fx5B1 THR 113 HB -0.15 0.04 0.04 -0.04 4.32 4.21 1fx5B1 THR 113 HG23 -0.60 0.00 -0.05 -0.04 1.22 0.54 1fx5B1 LYS 114 H -0.06 -0.02 -0.19 -0.55 8.42 7.59 1fx5B1 LYS 114 HA -0.02 0.05 0.51 -0.75 4.32 4.10 1fx5B1 CYS 115 H -0.02 0.08 0.22 -0.55 8.50 8.24 1fx5B1 CYS 115 HA -0.01 0.18 0.70 -0.75 4.58 4.70 1fx5B1 CYS 115 HB2 -0.01 -0.05 0.11 -0.04 2.97 2.98 1fx5B1 CYS 115 HB3 -0.00 0.06 0.02 -0.04 2.97 3.00 1fx5B1 ASP 117 H 0.17 0.58 0.27 -0.55 8.40 8.88 1fx5B1 ASP 117 HA -0.01 0.07 0.67 -0.75 4.63 4.60 1fx5B1 ASP 117 HB2 -0.08 0.11 -0.26 -0.04 2.71 2.44 1fx5B1 ASP 117 HB3 -0.36 0.01 0.08 -0.04 2.70 2.39 1fx5B1 SER 118 H -0.00 0.20 0.14 -0.55 8.46 8.25 1fx5B1 SER 118 HA 0.06 0.09 0.45 -0.75 4.49 4.33 1fx5B1 SER 118 HB2 0.02 0.11 0.16 -0.04 3.95 4.21 1fx5B1 SER 118 HB3 0.02 0.01 0.13 -0.04 3.93 4.04 1fx5B1 SER 119 H -0.08 -0.00 -0.49 -0.55 8.46 7.35 1fx5B1 SER 119 HA -0.01 0.15 0.48 -0.75 4.49 4.35 1fx5B1 SER 119 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.86 1fx5B1 SER 119 HB3 -0.18 -0.06 -0.00 -0.04 3.93 3.65 1fx5B1 TYR 120 H 0.03 0.31 -0.20 -0.55 8.29 7.88 1fx5B1 TYR 120 HA 0.04 0.09 0.46 -0.75 4.56 4.40 1fx5B1 TYR 120 HB2 0.11 0.06 0.23 -0.04 3.06 3.42 1fx5B1 TYR 120 HB3 0.13 -0.04 -0.03 -0.04 2.98 3.00 1fx5B1 TYR 120 HD2 0.06 0.20 0.15 -0.04 7.15 7.51 1fx5B1 TYR 120 HE2 0.02 0.07 0.06 -0.04 6.85 6.96 1fx5B1 GLN 121 H 0.16 0.09 -0.12 -0.55 8.47 8.05 1fx5B1 GLN 121 HA 0.10 0.15 0.29 -0.75 4.36 4.15 1fx5B1 GLN 121 HB2 0.10 0.12 0.16 -0.04 2.15 2.49 1fx5B1 GLN 121 HB3 0.10 -0.04 0.25 -0.04 2.02 2.30 1fx5B1 GLN 121 HG2 0.08 0.17 0.04 -0.04 2.40 2.64 1fx5B1 GLN 121 HG3 0.07 0.06 -0.48 -0.04 2.39 2.00 1fx5B1 GLN 121 HE21 0.12 -0.13 -0.09 -0.04 6.97 6.82 1fx5B1 GLN 121 HE22 0.11 0.26 -0.09 -0.04 7.69 7.93 1fx5B1 THR 122 H 0.16 -0.04 -0.10 -0.55 8.28 7.75 1fx5B1 THR 122 HA 0.09 0.48 1.04 -0.75 4.39 5.24 1fx5B1 THR 122 HB 0.12 -0.19 -0.08 -0.04 4.32 4.12 1fx5B1 THR 122 HG23 -0.11 -0.01 -0.32 -0.04 1.22 0.74 1fx5B1 VAL 123 H 0.08 0.66 0.21 -0.55 8.24 8.64 1fx5B1 VAL 123 HA 0.08 0.26 0.98 -0.75 4.13 4.68 1fx5B1 VAL 123 HB 0.04 -0.02 0.13 -0.04 2.12 2.24 1fx5B1 VAL 123 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 1fx5B1 VAL 123 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.73 1fx5B1 ALA 124 H 0.09 0.41 0.18 -0.55 8.40 8.53 1fx5B1 ALA 124 HA 0.10 0.33 1.12 -0.75 4.34 5.13 1fx5B1 ALA 124 HB3 0.02 -0.02 -0.16 -0.04 1.41 1.21 1fx5B1 VAL 125 H 0.13 0.71 0.30 -0.55 8.24 8.84 1fx5B1 VAL 125 HA -0.03 0.20 0.88 -0.75 4.13 4.43 1fx5B1 VAL 125 HB 0.29 -0.05 0.20 -0.04 2.12 2.51 1fx5B1 VAL 125 HG13 -0.18 0.00 -0.12 -0.04 0.97 0.63 1fx5B1 VAL 125 HG23 0.16 -0.00 -0.15 -0.04 0.95 0.93 1fx5B1 GLU 126 H -0.18 0.53 0.20 -0.55 8.60 8.60 1fx5B1 GLU 126 HA -0.27 0.19 1.00 -0.75 4.29 4.46 1fx5B1 GLU 126 HB2 -0.39 0.01 -0.10 -0.04 2.09 1.58 1fx5B1 GLU 126 HB3 -0.36 -0.00 -0.10 -0.04 1.99 1.48 1fx5B1 GLU 126 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.18 1fx5B1 GLU 126 HG3 -0.13 -0.18 0.11 -0.04 2.34 2.10 1fx5B1 PHE 127 H -0.16 0.62 0.10 -0.55 8.34 8.35 1fx5B1 PHE 127 HA -0.35 0.14 0.76 -0.75 4.62 4.42 1fx5B1 PHE 127 HB2 -0.30 -0.04 0.25 -0.04 3.15 3.02 1fx5B1 PHE 127 HB3 -0.55 -0.02 0.08 -0.04 3.06 2.54 1fx5B1 PHE 127 HD2 -0.50 0.09 -0.13 -0.04 7.28 6.69 1fx5B1 PHE 127 HE2 -0.09 -0.00 -0.17 -0.04 7.38 7.08 1fx5B1 PHE 127 HZ -0.06 -0.04 -0.17 -0.04 7.32 7.01 1fx5B1 ASP 128 H -0.11 0.39 -0.00 -0.55 8.40 8.12 1fx5B1 ASP 128 HA 0.32 0.15 0.83 -0.75 4.63 5.17 1fx5B1 ASP 128 HB2 -0.13 -0.07 0.04 -0.04 2.71 2.51 1fx5B1 ASP 128 HB3 -0.84 -0.04 0.16 -0.04 2.70 1.95 1fx5B1 THR 129 H 0.29 0.59 0.24 -0.55 8.28 8.85 1fx5B1 THR 129 HA 0.15 0.08 0.59 -0.75 4.39 4.45 1fx5B1 THR 129 HB 0.19 0.13 -0.04 -0.04 4.32 4.56 1fx5B1 THR 129 HG23 0.29 -0.01 -0.16 -0.04 1.22 1.29 1fx5B1 ILE 130 H 0.10 0.14 -0.01 -0.55 8.25 7.93 1fx5B1 ILE 130 HA 0.03 0.24 0.94 -0.75 4.18 4.63 1fx5B1 ILE 130 HB 0.03 0.08 -0.20 -0.04 1.89 1.76 1fx5B1 ILE 130 HG12 -0.04 -0.09 -0.10 -0.04 1.49 1.22 1fx5B1 ILE 130 HG13 -0.06 0.07 -0.05 -0.04 1.21 1.13 1fx5B1 ILE 130 HG23 -0.07 -0.03 -0.08 -0.04 0.93 0.71 1fx5B1 ILE 130 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 1fx5B1 GLY 131 H -0.03 0.14 -0.05 -0.55 8.43 7.96 1fx5B1 GLY 131 HA2 -0.14 0.13 0.82 -0.51 4.01 4.31 1fx5B1 GLY 131 HA3 -0.12 0.24 0.36 -0.51 4.01 3.99 1fx5B1 SER 132 H -0.21 0.52 -0.12 -0.55 8.46 8.10 1fx5B1 SER 132 HA -0.21 -0.15 0.13 -0.75 4.49 3.50 1fx5B1 SER 132 HB2 -0.08 -0.09 -0.06 -0.04 3.95 3.68 1fx5B1 SER 132 HB3 -0.18 0.25 0.01 -0.04 3.93 3.97 1fx5B1 PRO 133 HA -0.07 0.07 0.19 -0.51 4.44 4.12 1fx5B1 PRO 133 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.20 1fx5B1 PRO 133 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1fx5B1 PRO 133 HG2 -0.04 0.02 -0.04 -0.04 2.03 1.94 1fx5B1 PRO 133 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1fx5B1 PRO 133 HD2 -0.03 0.16 0.30 -0.04 3.68 4.06 1fx5B1 PRO 133 HD3 -0.02 0.08 0.14 -0.04 3.65 3.81 1fx5B1 VAL 134 H -0.11 0.27 -0.07 -0.55 8.24 7.77 1fx5B1 VAL 134 HA -0.11 0.01 0.39 -0.75 4.13 3.68 1fx5B1 VAL 134 HB -0.16 0.22 0.04 -0.04 2.12 2.18 1fx5B1 VAL 134 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 1fx5B1 VAL 134 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.82 1fx5B1 ASN 135 H -0.37 0.59 -0.42 -0.55 8.53 7.77 1fx5B1 ASN 135 HA -1.16 0.11 0.73 -0.75 4.76 3.68 1fx5B1 ASN 135 HB2 -0.67 0.11 -0.08 -0.04 2.88 2.20 1fx5B1 ASN 135 HB3 -2.12 -0.08 -0.04 -0.04 2.79 0.52 1fx5B1 ASN 135 HD21 -0.13 -0.14 -0.00 -0.04 7.03 6.71 1fx5B1 ASN 135 HD22 -0.17 0.17 0.02 -0.04 7.74 7.72 1fx5B1 PHE 136 H -0.36 0.23 -0.09 -0.55 8.34 7.56 1fx5B1 PHE 136 HA -0.24 0.08 0.34 -0.75 4.62 4.04 1fx5B1 PHE 136 HB2 -0.05 0.02 0.05 -0.04 3.15 3.13 1fx5B1 PHE 136 HB3 -0.10 0.08 0.06 -0.04 3.06 3.06 1fx5B1 PHE 136 HD2 0.08 0.05 -0.18 -0.04 7.28 7.19 1fx5B1 PHE 136 HE2 0.22 0.00 -0.05 -0.04 7.38 7.51 1fx5B1 PHE 136 HZ 0.19 -0.04 -0.04 -0.04 7.32 7.39 1fx5B1 TRP 137 H -1.19 0.01 -0.33 -0.55 7.97 5.92 1fx5B1 TRP 137 HA -0.13 0.11 0.45 -0.75 4.62 4.30 1fx5B1 TRP 137 HB2 -0.22 0.02 0.01 -0.04 3.23 3.00 1fx5B1 TRP 137 HB3 -0.59 -0.06 -0.00 -0.04 3.23 2.53 1fx5B1 TRP 137 HD1 -0.13 0.06 -0.33 -0.04 7.22 6.78 1fx5B1 TRP 137 HE1 -0.17 0.09 -0.07 -0.04 10.20 10.01 1fx5B1 TRP 137 HE3 -1.42 -0.02 -0.04 -0.04 7.59 6.07 1fx5B1 TRP 137 HZ2 -0.53 0.05 -0.06 -0.04 7.44 6.86 1fx5B1 TRP 137 HZ3 -0.19 0.01 -0.01 -0.04 7.13 6.89 1fx5B1 TRP 137 HH2 -0.46 -0.03 -0.05 -0.04 7.19 6.61 1fx5B1 ASP 138 H -0.71 0.30 -0.49 -0.55 8.40 6.96 1fx5B1 ASP 138 HA -0.17 0.15 0.73 -0.75 4.63 4.59 1fx5B1 ASP 138 HB2 -0.48 0.07 0.07 -0.04 2.71 2.33 1fx5B1 ASP 138 HB3 -0.23 0.13 0.13 -0.04 2.70 2.69 1fx5B1 PRO 139 HA -0.22 0.09 0.45 -0.51 4.44 4.25 1fx5B1 PRO 139 HB2 -1.46 0.08 -0.07 -0.04 2.28 0.78 1fx5B1 PRO 139 HB3 -0.48 0.00 0.03 -0.04 2.02 1.54 1fx5B1 PRO 139 HG2 -0.62 0.01 -0.04 -0.04 2.03 1.35 1fx5B1 PRO 139 HG3 -0.29 0.06 -0.01 -0.04 2.03 1.75 1fx5B1 PRO 139 HD2 -1.11 0.14 0.16 -0.04 3.68 2.83 1fx5B1 PRO 139 HD3 -0.41 0.16 0.18 -0.04 3.65 3.55 1fx5B1 GLY 140 H -0.04 0.11 0.07 -0.55 8.43 8.03 1fx5B1 GLY 140 HA2 -0.06 0.27 0.54 -0.51 4.01 4.25 1fx5B1 GLY 140 HA3 0.07 -0.02 0.39 -0.51 4.01 3.94 1fx5B1 PHE 141 H -0.31 0.52 -0.28 -0.55 8.34 7.71 1fx5B1 PHE 141 HA 0.04 0.06 0.32 -0.75 4.62 4.28 1fx5B1 PHE 141 HB2 0.06 0.08 0.13 -0.04 3.15 3.38 1fx5B1 PHE 141 HB3 0.03 0.18 0.21 -0.04 3.06 3.44 1fx5B1 PHE 141 HD2 0.09 0.26 -0.39 -0.04 7.28 7.20 1fx5B1 PHE 141 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.16 1fx5B1 PHE 141 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.15 1fx5B1 PRO 142 HA 0.18 0.11 0.41 -0.51 4.44 4.64 1fx5B1 PRO 142 HB2 -0.03 0.19 0.19 -0.04 2.28 2.58 1fx5B1 PRO 142 HB3 -0.07 0.02 0.17 -0.04 2.02 2.10 1fx5B1 PRO 142 HG2 -0.04 -0.05 0.17 -0.04 2.03 2.07 1fx5B1 PRO 142 HG3 0.04 0.37 0.14 -0.04 2.03 2.54 1fx5B1 PRO 142 HD2 0.17 0.08 0.28 -0.04 3.68 4.17 1fx5B1 PRO 142 HD3 0.13 0.07 0.19 -0.04 3.65 4.00 1fx5B1 HIS 143 H 0.00 0.59 0.31 -0.55 8.41 8.76 1fx5B1 HIS 143 HA 0.48 0.05 0.79 -0.75 4.63 5.19 1fx5B1 HIS 143 HB2 0.16 -0.01 0.04 -0.04 3.26 3.42 1fx5B1 HIS 143 HB3 0.18 0.01 -0.40 -0.04 3.20 2.94 1fx5B1 HIS 143 HD2 0.03 -0.04 -0.32 -0.04 6.97 6.59 1fx5B1 HIS 143 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 1fx5B1 ILE 144 H 0.20 0.49 0.27 -0.55 8.25 8.66 1fx5B1 ILE 144 HA -0.35 0.29 0.98 -0.75 4.18 4.34 1fx5B1 ILE 144 HB -0.54 0.05 0.01 -0.04 1.89 1.37 1fx5B1 ILE 144 HG12 0.01 0.04 -0.03 -0.04 1.49 1.48 1fx5B1 ILE 144 HG13 -0.06 -0.04 -0.17 -0.04 1.21 0.90 1fx5B1 ILE 144 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.26 1fx5B1 ILE 144 HD13 -0.09 -0.01 -0.27 -0.04 0.88 0.46 1fx5B1 GLY 145 H -0.21 0.43 0.30 -0.55 8.43 8.40 1fx5B1 GLY 145 HA2 0.00 0.13 0.76 -0.51 4.01 4.39 1fx5B1 GLY 145 HA3 0.07 0.04 0.42 -0.51 4.01 4.03 1fx5B1 ILE 146 H 0.01 0.49 0.27 -0.55 8.25 8.48 1fx5B1 ILE 146 HA 0.01 0.21 0.92 -0.75 4.18 4.57 1fx5B1 ILE 146 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1fx5B1 ILE 146 HG12 0.03 0.04 -0.09 -0.04 1.49 1.44 1fx5B1 ILE 146 HG13 -0.00 -0.10 -0.22 -0.04 1.21 0.85 1fx5B1 ILE 146 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1fx5B1 ILE 146 HD13 0.03 0.02 -0.18 -0.04 0.88 0.70 1fx5B1 ASP 147 H 0.04 0.79 0.34 -0.55 8.40 9.02 1fx5B1 ASP 147 HA 0.02 0.13 0.94 -0.75 4.63 4.97 1fx5B1 ASP 147 HB2 0.13 -0.13 -0.02 -0.04 2.71 2.64 1fx5B1 ASP 147 HB3 0.07 0.29 -0.09 -0.04 2.70 2.92 1fx5B1 VAL 148 H 0.01 0.33 0.07 -0.55 8.24 8.09 1fx5B1 VAL 148 HA 0.07 0.27 0.98 -0.75 4.13 4.69 1fx5B1 VAL 148 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 1fx5B1 VAL 148 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 1fx5B1 VAL 148 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.69 1fx5B1 ASN 149 H 0.13 0.64 0.17 -0.55 8.53 8.93 1fx5B1 ASN 149 HA 0.26 -0.01 0.33 -0.75 4.76 4.59 1fx5B1 ASN 149 HB2 0.08 0.10 -0.31 -0.04 2.88 2.72 1fx5B1 ASN 149 HB3 0.19 0.11 0.09 -0.04 2.79 3.14 1fx5B1 ASN 149 HD21 0.06 0.14 0.07 -0.04 7.03 7.26 1fx5B1 ASN 149 HD22 0.06 -0.01 -0.07 -0.04 7.74 7.68 1fx5B1 CYS 150 H -0.12 0.12 -0.63 -0.55 8.50 7.32 1fx5B1 CYS 150 HA -0.62 0.15 0.69 -0.75 4.58 4.05 1fx5B1 CYS 150 HB2 -0.10 0.06 -0.28 -0.04 2.97 2.60 1fx5B1 CYS 150 HB3 -0.17 0.12 -0.06 -0.04 2.97 2.82 1fx5B1 VAL 151 H -0.77 0.25 0.03 -0.55 8.24 7.20 1fx5B1 VAL 151 HA -0.47 0.09 0.29 -0.75 4.13 3.28 1fx5B1 VAL 151 HB -0.60 0.02 -0.03 -0.04 2.12 1.46 1fx5B1 VAL 151 HG13 -0.86 -0.00 -0.16 -0.04 0.97 -0.10 1fx5B1 VAL 151 HG23 -0.35 -0.01 -0.04 -0.04 0.95 0.51 1fx5B1 LYS 152 H -0.27 0.01 -0.47 -0.55 8.42 7.15 1fx5B1 LYS 152 HA 0.03 0.15 0.58 -0.75 4.32 4.32 1fx5B1 LYS 152 HB2 -0.08 -0.08 0.07 -0.04 1.87 1.74 1fx5B1 LYS 152 HB3 -0.01 0.10 -0.10 -0.04 1.79 1.75 1fx5B1 LYS 152 HG2 0.06 0.11 -0.00 -0.04 1.46 1.59 1fx5B1 LYS 152 HG3 -0.09 -0.05 -0.02 -0.04 1.46 1.26 1fx5B1 LYS 152 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1fx5B1 LYS 152 HD3 0.03 0.05 -0.02 -0.04 1.68 1.71 1fx5B1 LYS 152 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1fx5B1 LYS 152 HE3 0.11 0.03 -0.01 -0.04 2.99 3.08 1fx5B1 SER 153 H 0.07 0.15 0.03 -0.55 8.46 8.16 1fx5B1 SER 153 HA 0.02 0.11 0.41 -0.75 4.49 4.27 1fx5B1 SER 153 HB2 0.05 -0.06 -0.11 -0.04 3.95 3.79 1fx5B1 SER 153 HB3 0.05 0.14 0.01 -0.04 3.93 4.10 1fx5B1 ILE 154 H 0.02 0.39 0.33 -0.55 8.25 8.44 1fx5B1 ILE 154 HA 0.01 0.09 0.48 -0.75 4.18 4.01 1fx5B1 ILE 154 HB 0.01 -0.02 0.17 -0.04 1.89 2.02 1fx5B1 ILE 154 HG12 0.02 0.06 -0.02 -0.04 1.49 1.52 1fx5B1 ILE 154 HG13 0.02 0.02 -0.35 -0.04 1.21 0.86 1fx5B1 ILE 154 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 1fx5B1 ILE 154 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.79 1fx5B1 ASN 155 H 0.03 0.14 -0.42 -0.55 8.53 7.73 1fx5B1 ASN 155 HA 0.03 0.07 0.38 -0.75 4.76 4.48 1fx5B1 ASN 155 HB2 0.02 0.23 0.05 -0.04 2.88 3.15 1fx5B1 ASN 155 HB3 0.02 -0.13 -0.04 -0.04 2.79 2.61 1fx5B1 ASN 155 HD21 0.02 -0.07 0.15 -0.04 7.03 7.09 1fx5B1 ASN 155 HD22 0.02 0.26 0.15 -0.04 7.74 8.13 1fx5B1 ALA 156 H 0.05 0.28 0.23 -0.55 8.40 8.41 1fx5B1 ALA 156 HA 0.08 0.22 0.89 -0.75 4.34 4.78 1fx5B1 ALA 156 HB3 0.09 -0.01 -0.06 -0.04 1.41 1.39 1fx5B1 GLU 157 H 0.19 0.45 0.34 -0.55 8.60 9.03 1fx5B1 GLU 157 HA 0.17 0.08 0.70 -0.75 4.29 4.48 1fx5B1 GLU 157 HB2 0.08 -0.00 -0.12 -0.04 2.09 2.00 1fx5B1 GLU 157 HB3 0.12 -0.02 -0.01 -0.04 1.99 2.04 1fx5B1 GLU 157 HG2 0.10 -0.13 0.26 -0.04 2.34 2.53 1fx5B1 GLU 157 HG3 0.07 0.02 0.19 -0.04 2.34 2.58 1fx5B1 ARG 158 H 0.18 0.10 0.16 -0.55 8.46 8.35 1fx5B1 ARG 158 HA 0.63 0.16 0.51 -0.75 4.34 4.88 1fx5B1 ARG 158 HB2 -0.22 -0.03 0.11 -0.04 1.90 1.72 1fx5B1 ARG 158 HB3 0.01 -0.03 0.10 -0.04 1.80 1.83 1fx5B1 ARG 158 HG2 0.04 0.00 -0.26 -0.04 1.67 1.41 1fx5B1 ARG 158 HG3 -0.32 0.08 -0.01 -0.04 1.67 1.39 1fx5B1 ARG 158 HD2 -0.57 -0.02 -0.02 -0.04 3.22 2.57 1fx5B1 ARG 158 HD3 -0.16 -0.04 -0.04 -0.04 3.22 2.94 1fx5B1 TRP 159 H 0.54 0.85 0.36 -0.55 7.97 9.17 1fx5B1 TRP 159 HA 0.16 0.09 0.86 -0.75 4.62 4.98 1fx5B1 TRP 159 HB2 0.16 -0.02 -0.21 -0.04 3.23 3.11 1fx5B1 TRP 159 HB3 0.18 0.05 -0.35 -0.04 3.23 3.07 1fx5B1 TRP 159 HD1 0.23 -0.03 -0.15 -0.04 7.22 7.22 1fx5B1 TRP 159 HE1 0.35 0.02 -0.22 -0.04 10.20 10.31 1fx5B1 TRP 159 HE3 0.10 0.16 -0.27 -0.04 7.59 7.53 1fx5B1 TRP 159 HZ2 0.29 0.01 -0.09 -0.04 7.44 7.62 1fx5B1 TRP 159 HZ3 0.16 -0.00 -0.60 -0.04 7.13 6.65 1fx5B1 TRP 159 HH2 0.27 -0.01 -0.13 -0.04 7.19 7.28 1fx5B1 ASN 160 H 0.30 0.16 -0.02 -0.55 8.53 8.42 1fx5B1 ASN 160 HA -0.08 0.17 0.71 -0.75 4.76 4.80 1fx5B1 ASN 160 HB2 0.09 -0.04 0.14 -0.04 2.88 3.03 1fx5B1 ASN 160 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 1fx5B1 ASN 160 HD21 0.03 0.00 -0.06 -0.04 7.03 6.95 1fx5B1 ASN 160 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.75 1fx5B1 LYS 161 H -0.69 0.31 -0.12 -0.55 8.42 7.36 1fx5B1 LYS 161 HA -0.77 -0.03 0.25 -0.75 4.32 3.02 1fx5B1 LYS 161 HB2 -0.60 0.01 -0.06 -0.04 1.87 1.17 1fx5B1 LYS 161 HB3 -1.63 0.02 -0.01 -0.04 1.79 0.13 1fx5B1 LYS 161 HG2 -0.27 -0.00 0.08 -0.04 1.46 1.23 1fx5B1 LYS 161 HG3 -0.03 -0.06 -0.16 -0.04 1.46 1.17 1fx5B1 LYS 161 HD2 0.08 -0.08 -0.07 -0.04 1.69 1.58 1fx5B1 LYS 161 HD3 -0.17 0.06 0.09 -0.04 1.68 1.61 1fx5B1 LYS 161 HE2 0.00 -0.03 0.07 -0.04 2.99 2.99 1fx5B1 LYS 161 HE3 0.08 -0.08 -0.10 -0.04 2.99 2.85 1fx5B1 ARG 162 H -0.00 0.20 0.18 -0.55 8.46 8.29 1fx5B1 ARG 162 HA 0.03 0.12 0.82 -0.75 4.34 4.56 1fx5B1 ARG 162 HB2 -0.16 0.02 0.06 -0.04 1.90 1.78 1fx5B1 ARG 162 HB3 -0.11 0.00 0.10 -0.04 1.80 1.75 1fx5B1 ARG 162 HG2 -0.18 0.06 -0.09 -0.04 1.67 1.41 1fx5B1 ARG 162 HG3 -0.34 0.11 -0.17 -0.04 1.67 1.23 1fx5B1 ARG 162 HD2 -1.13 -0.03 -0.01 -0.04 3.22 2.02 1fx5B1 ARG 162 HD3 -0.32 -0.02 0.01 -0.04 3.22 2.84 1fx5B1 TYR 163 H 0.20 0.15 0.19 -0.55 8.29 8.28 1fx5B1 TYR 163 HA 0.09 0.22 1.01 -0.75 4.56 5.13 1fx5B1 TYR 163 HB2 0.01 -0.02 0.07 -0.04 3.06 3.09 1fx5B1 TYR 163 HB3 0.04 -0.06 0.10 -0.04 2.98 3.02 1fx5B1 TYR 163 HD2 0.00 -0.12 -0.37 -0.04 7.15 6.62 1fx5B1 TYR 163 HE2 -0.02 0.03 -0.23 -0.04 6.85 6.59 1fx5B1 GLY 164 H 0.22 0.65 0.34 -0.55 8.43 9.10 1fx5B1 GLY 164 HA2 0.16 -0.02 0.46 -0.51 4.01 4.09 1fx5B1 GLY 164 HA3 0.10 0.14 0.69 -0.51 4.01 4.43 1fx5B1 LEU 165 H 0.05 0.16 0.13 -0.55 8.37 8.16 1fx5B1 LEU 165 HA -0.36 0.10 0.30 -0.75 4.35 3.64 1fx5B1 LEU 165 HB2 -0.17 -0.02 0.11 -0.04 1.64 1.52 1fx5B1 LEU 165 HB3 -0.14 0.03 0.02 -0.04 1.64 1.51 1fx5B1 LEU 165 HG -1.00 0.00 0.01 -0.04 1.64 0.61 1fx5B1 LEU 165 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.68 1fx5B1 LEU 165 HD23 -0.22 0.01 -0.04 -0.04 0.89 0.60 1fx5B1 ASN 166 H -0.01 0.04 -0.31 -0.55 8.53 7.70 1fx5B1 ASN 166 HA -0.04 0.11 0.50 -0.75 4.76 4.59 1fx5B1 ASN 166 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 1fx5B1 ASN 166 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.77 1fx5B1 ASN 166 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1fx5B1 ASN 166 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1fx5B1 ASN 167 H 0.02 0.50 -0.63 -0.55 8.53 7.88 1fx5B1 ASN 167 HA 0.04 0.15 0.90 -0.75 4.76 5.09 1fx5B1 ASN 167 HB2 0.05 0.12 -0.20 -0.04 2.88 2.82 1fx5B1 ASN 167 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 1fx5B1 ASN 167 HD21 -0.02 -0.08 -0.00 -0.04 7.03 6.89 1fx5B1 ASN 167 HD22 0.03 0.68 0.12 -0.04 7.74 8.53 1fx5B1 VAL 168 H 0.02 0.13 -0.26 -0.55 8.24 7.58 1fx5B1 VAL 168 HA 0.01 0.13 0.54 -0.75 4.13 4.06 1fx5B1 VAL 168 HB -0.04 0.08 0.09 -0.04 2.12 2.20 1fx5B1 VAL 168 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1fx5B1 VAL 168 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1fx5B1 ALA 169 H -0.34 0.64 0.47 -0.55 8.40 8.63 1fx5B1 ALA 169 HA -0.34 0.22 1.03 -0.75 4.34 4.50 1fx5B1 ALA 169 HB3 -0.83 -0.01 0.05 -0.04 1.41 0.58 1fx5B1 ASN 170 H -0.24 0.76 0.41 -0.55 8.53 8.91 1fx5B1 ASN 170 HA -0.13 0.14 1.06 -0.75 4.76 5.08 1fx5B1 ASN 170 HB2 -0.10 0.08 0.26 -0.04 2.88 3.08 1fx5B1 ASN 170 HB3 -0.08 0.01 0.00 -0.04 2.79 2.67 1fx5B1 ASN 170 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1fx5B1 ASN 170 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 1fx5B1 VAL 171 H -0.33 0.74 0.45 -0.55 8.24 8.55 1fx5B1 VAL 171 HA -0.20 0.35 1.22 -0.75 4.13 4.75 1fx5B1 VAL 171 HB -1.50 -0.04 0.08 -0.04 2.12 0.62 1fx5B1 VAL 171 HG13 -0.20 -0.00 -0.14 -0.04 0.97 0.59 1fx5B1 VAL 171 HG23 -0.34 -0.01 -0.20 -0.04 0.95 0.36 1fx5B1 GLU 172 H -0.09 0.49 0.35 -0.55 8.60 8.80 1fx5B1 GLU 172 HA -0.03 0.21 0.99 -0.75 4.29 4.71 1fx5B1 GLU 172 HB2 -0.03 0.01 -0.05 -0.04 2.09 1.98 1fx5B1 GLU 172 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 1fx5B1 GLU 172 HG2 -0.01 -0.05 -0.24 -0.04 2.34 2.00 1fx5B1 GLU 172 HG3 0.02 0.16 0.04 -0.04 2.34 2.52 1fx5B1 ILE 173 H 0.03 0.60 0.34 -0.55 8.25 8.67 1fx5B1 ILE 173 HA 0.05 0.34 1.21 -0.75 4.18 5.02 1fx5B1 ILE 173 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 1fx5B1 ILE 173 HG12 0.13 0.03 -0.10 -0.04 1.49 1.51 1fx5B1 ILE 173 HG13 0.04 -0.14 -0.32 -0.04 1.21 0.75 1fx5B1 ILE 173 HG23 0.25 0.01 -0.15 -0.04 0.93 0.99 1fx5B1 ILE 173 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 1fx5B1 ILE 174 H 0.01 0.76 0.42 -0.55 8.25 8.89 1fx5B1 ILE 174 HA -0.10 0.17 0.86 -0.75 4.18 4.35 1fx5B1 ILE 174 HB -0.06 0.05 0.24 -0.04 1.89 2.07 1fx5B1 ILE 174 HG12 -0.09 -0.07 -0.08 -0.04 1.49 1.21 1fx5B1 ILE 174 HG13 -0.15 0.02 -0.25 -0.04 1.21 0.79 1fx5B1 ILE 174 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.65 1fx5B1 ILE 174 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 1fx5B1 TYR 175 H -0.42 0.61 0.30 -0.55 8.29 8.23 1fx5B1 TYR 175 HA -0.26 0.36 1.05 -0.75 4.56 4.95 1fx5B1 TYR 175 HB2 -0.78 0.01 -0.07 -0.04 3.06 2.18 1fx5B1 TYR 175 HB3 -1.34 -0.11 0.20 -0.04 2.98 1.68 1fx5B1 TYR 175 HD2 -0.17 0.02 -0.10 -0.04 7.15 6.86 1fx5B1 TYR 175 HE2 -0.04 0.12 -0.12 -0.04 6.85 6.77 1fx5B1 GLU 176 H -0.45 0.55 0.20 -0.55 8.60 8.35 1fx5B1 GLU 176 HA -0.30 0.13 0.92 -0.75 4.29 4.28 1fx5B1 GLU 176 HB2 -0.19 0.07 0.08 -0.04 2.09 2.01 1fx5B1 GLU 176 HB3 -0.24 -0.06 0.22 -0.04 1.99 1.87 1fx5B1 GLU 176 HG2 -0.17 -0.14 -0.01 -0.04 2.34 1.98 1fx5B1 GLU 176 HG3 -0.14 0.07 0.06 -0.04 2.34 2.29 1fx5B1 ALA 177 H -0.29 0.25 0.15 -0.55 8.40 7.97 1fx5B1 ALA 177 HA -0.40 0.05 0.36 -0.75 4.34 3.60 1fx5B1 ALA 177 HB3 -0.03 0.08 -0.09 -0.04 1.41 1.33 1fx5B1 SER 178 H -0.13 0.09 -0.10 -0.55 8.46 7.77 1fx5B1 SER 178 HA -0.05 0.13 0.46 -0.75 4.49 4.27 1fx5B1 SER 178 HB2 -0.05 0.03 0.04 -0.04 3.95 3.94 1fx5B1 SER 178 HB3 -0.05 0.04 0.11 -0.04 3.93 4.00 1fx5B1 SER 179 H -0.15 0.11 -0.22 -0.55 8.46 7.65 1fx5B1 SER 179 HA -0.07 0.22 0.80 -0.75 4.49 4.69 1fx5B1 SER 179 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 1fx5B1 SER 179 HB3 -0.08 -0.02 0.00 -0.04 3.93 3.80 1fx5B1 LYS 180 H -0.18 0.28 -0.34 -0.55 8.42 7.62 1fx5B1 LYS 180 HA -0.19 0.02 0.29 -0.75 4.32 3.70 1fx5B1 LYS 180 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.82 1fx5B1 LYS 180 HB3 0.05 0.02 0.02 -0.04 1.79 1.84 1fx5B1 LYS 180 HG2 -0.04 -0.06 -0.56 -0.04 1.46 0.76 1fx5B1 LYS 180 HG3 -0.01 -0.05 -0.16 -0.04 1.46 1.20 1fx5B1 LYS 180 HD2 -0.03 0.29 0.06 -0.04 1.69 1.97 1fx5B1 LYS 180 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1fx5B1 LYS 180 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1fx5B1 LYS 180 HE3 0.05 -0.04 0.08 -0.04 2.99 3.04 1fx5B1 THR 181 H -0.27 0.12 -0.37 -0.55 8.28 7.21 1fx5B1 THR 181 HA -0.03 0.26 0.97 -0.75 4.39 4.84 1fx5B1 THR 181 HB -0.14 -0.13 0.12 -0.04 4.32 4.13 1fx5B1 THR 181 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 1fx5B1 LEU 182 H 0.06 0.63 0.39 -0.55 8.37 8.90 1fx5B1 LEU 182 HA 0.12 0.25 1.07 -0.75 4.35 5.03 1fx5B1 LEU 182 HB2 0.24 -0.01 0.00 -0.04 1.64 1.84 1fx5B1 LEU 182 HB3 0.10 -0.05 0.18 -0.04 1.64 1.83 1fx5B1 LEU 182 HG 0.11 -0.00 -0.25 -0.04 1.64 1.45 1fx5B1 LEU 182 HD13 0.15 0.05 -0.11 -0.04 0.93 0.97 1fx5B1 LEU 182 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 1fx5B1 THR 183 H -0.00 0.66 0.39 -0.55 8.28 8.77 1fx5B1 THR 183 HA 0.01 0.30 1.25 -0.75 4.39 5.20 1fx5B1 THR 183 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 1fx5B1 THR 183 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1fx5B1 ALA 184 H 0.00 0.51 0.36 -0.55 8.40 8.73 1fx5B1 ALA 184 HA 0.03 0.29 1.09 -0.75 4.34 5.00 1fx5B1 ALA 184 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.32 1fx5B1 SER 185 H -0.00 0.55 0.36 -0.55 8.46 8.83 1fx5B1 SER 185 HA -0.01 0.30 1.11 -0.75 4.49 5.13 1fx5B1 SER 185 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1fx5B1 SER 185 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 1fx5B1 LEU 186 H -0.03 0.52 0.33 -0.55 8.37 8.64 1fx5B1 LEU 186 HA -0.11 0.28 1.01 -0.75 4.35 4.77 1fx5B1 LEU 186 HB2 -0.01 -0.03 -0.06 -0.04 1.64 1.50 1fx5B1 LEU 186 HB3 -0.11 -0.04 0.09 -0.04 1.64 1.54 1fx5B1 LEU 186 HG -0.25 0.01 -0.07 -0.04 1.64 1.29 1fx5B1 LEU 186 HD13 -0.31 -0.01 -0.12 -0.04 0.93 0.45 1fx5B1 LEU 186 HD23 -0.41 0.01 -0.32 -0.04 0.89 0.13 1fx5B1 THR 187 H -0.18 0.61 0.36 -0.55 8.28 8.52 1fx5B1 THR 187 HA -0.05 0.35 1.06 -0.75 4.39 5.00 1fx5B1 THR 187 HB -0.06 -0.02 0.06 -0.04 4.32 4.26 1fx5B1 THR 187 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.85 1fx5B1 TYR 188 H 0.12 0.63 0.24 -0.55 8.29 8.72 1fx5B1 TYR 188 HA -0.01 0.31 0.93 -0.75 4.56 5.05 1fx5B1 TYR 188 HB2 0.04 -0.10 0.28 -0.04 3.06 3.24 1fx5B1 TYR 188 HB3 0.02 -0.09 0.14 -0.04 2.98 3.02 1fx5B1 TYR 188 HD2 0.06 0.09 -0.06 -0.04 7.15 7.19 1fx5B1 TYR 188 HE2 0.21 0.10 -0.13 -0.04 6.85 6.99 1fx5B1 PRO 189 HA 0.04 0.10 0.49 -0.51 4.44 4.56 1fx5B1 PRO 189 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 1fx5B1 PRO 189 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1fx5B1 PRO 189 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1fx5B1 PRO 189 HG3 0.00 0.03 0.01 -0.04 2.03 2.04 1fx5B1 PRO 189 HD2 0.06 0.37 0.34 -0.04 3.68 4.41 1fx5B1 PRO 189 HD3 -0.02 0.18 0.08 -0.04 3.65 3.85 1fx5B1 SER 190 H 0.08 0.12 -0.22 -0.55 8.46 7.90 1fx5B1 SER 190 HA 0.02 0.07 0.37 -0.75 4.49 4.20 1fx5B1 SER 190 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1fx5B1 SER 190 HB3 0.03 0.07 0.15 -0.04 3.93 4.14 1fx5B1 ASP 191 H 0.06 0.03 -0.06 -0.55 8.40 7.88 1fx5B1 ASP 191 HA 0.02 0.28 0.97 -0.75 4.63 5.14 1fx5B1 ASP 191 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 1fx5B1 ASP 191 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.63 1fx5B1 GLN 192 H 0.07 0.25 -0.09 -0.55 8.47 8.15 1fx5B1 GLN 192 HA 0.06 0.10 0.29 -0.75 4.36 4.06 1fx5B1 GLN 192 HB2 0.03 0.18 -0.28 -0.04 2.15 2.04 1fx5B1 GLN 192 HB3 0.03 -0.06 0.24 -0.04 2.02 2.19 1fx5B1 GLN 192 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 1fx5B1 GLN 192 HG3 0.03 0.07 -0.04 -0.04 2.39 2.40 1fx5B1 GLN 192 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1fx5B1 GLN 192 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1fx5B1 THR 193 H 0.14 0.03 0.07 -0.55 8.28 7.98 1fx5B1 THR 193 HA 0.09 0.13 0.55 -0.75 4.39 4.40 1fx5B1 THR 193 HB 0.30 -0.09 0.14 -0.04 4.32 4.62 1fx5B1 THR 193 HG23 0.20 0.01 -0.12 -0.04 1.22 1.27 1fx5B1 SER 194 H 0.08 0.22 0.22 -0.55 8.46 8.43 1fx5B1 SER 194 HA 0.05 0.33 1.06 -0.75 4.49 5.17 1fx5B1 SER 194 HB2 0.03 0.01 -0.24 -0.04 3.95 3.71 1fx5B1 SER 194 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1fx5B1 ILE 195 H 0.03 0.59 0.38 -0.55 8.25 8.70 1fx5B1 ILE 195 HA 0.06 0.18 1.01 -0.75 4.18 4.68 1fx5B1 ILE 195 HB 0.09 0.05 0.07 -0.04 1.89 2.05 1fx5B1 ILE 195 HG12 0.08 0.03 0.06 -0.04 1.49 1.63 1fx5B1 ILE 195 HG13 0.00 -0.09 -0.05 -0.04 1.21 1.03 1fx5B1 ILE 195 HG23 0.16 0.01 -0.09 -0.04 0.93 0.96 1fx5B1 ILE 195 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.91 1fx5B1 SER 196 H 0.04 0.23 0.25 -0.55 8.46 8.42 1fx5B1 SER 196 HA -0.00 0.29 1.00 -0.75 4.49 5.02 1fx5B1 SER 196 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 1fx5B1 SER 196 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 1fx5B1 VAL 197 H -0.00 0.53 0.39 -0.55 8.24 8.61 1fx5B1 VAL 197 HA 0.02 0.13 0.68 -0.75 4.13 4.20 1fx5B1 VAL 197 HB 0.00 -0.01 -0.09 -0.04 2.12 1.99 1fx5B1 VAL 197 HG13 0.02 0.06 -0.22 -0.04 0.97 0.79 1fx5B1 VAL 197 HG23 -0.05 -0.03 -0.15 -0.04 0.95 0.68 1fx5B1 THR 198 H 0.02 0.31 0.19 -0.55 8.28 8.24 1fx5B1 THR 198 HA 0.01 0.37 0.81 -0.75 4.39 4.83 1fx5B1 THR 198 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 1fx5B1 THR 198 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 1fx5B1 SER 199 H 0.03 0.43 0.31 -0.55 8.46 8.68 1fx5B1 SER 199 HA 0.02 0.13 0.64 -0.75 4.49 4.52 1fx5B1 SER 199 HB2 0.04 -0.03 -0.05 -0.04 3.95 3.86 1fx5B1 SER 199 HB3 0.03 0.06 -0.01 -0.04 3.93 3.96 1fx5B1 ILE 200 H 0.02 0.20 0.14 -0.55 8.25 8.06 1fx5B1 ILE 200 HA 0.02 0.32 0.96 -0.75 4.18 4.73 1fx5B1 ILE 200 HB 0.01 -0.06 0.20 -0.04 1.89 2.00 1fx5B1 ILE 200 HG12 -0.01 0.14 -0.05 -0.04 1.49 1.52 1fx5B1 ILE 200 HG13 -0.00 -0.10 -0.11 -0.04 1.21 0.96 1fx5B1 ILE 200 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1fx5B1 ILE 200 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1fx5B1 VAL 201 H 0.11 0.63 0.26 -0.55 8.24 8.68 1fx5B1 VAL 201 HA 0.03 0.13 0.74 -0.75 4.13 4.28 1fx5B1 VAL 201 HB 0.04 0.02 -0.15 -0.04 2.12 1.99 1fx5B1 VAL 201 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 1fx5B1 VAL 201 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.68 1fx5B1 ASP 202 H 0.01 0.21 0.02 -0.55 8.40 8.10 1fx5B1 ASP 202 HA 0.04 0.15 0.80 -0.75 4.63 4.87 1fx5B1 ASP 202 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 1fx5B1 ASP 202 HB3 -0.04 0.02 0.16 -0.04 2.70 2.80 1fx5B1 LEU 203 H 0.01 0.31 0.01 -0.55 8.37 8.16 1fx5B1 LEU 203 HA -0.09 0.06 0.27 -0.75 4.35 3.84 1fx5B1 LEU 203 HB2 -0.15 0.02 0.08 -0.04 1.64 1.56 1fx5B1 LEU 203 HB3 -0.08 0.07 -0.09 -0.04 1.64 1.49 1fx5B1 LEU 203 HG -0.09 0.02 -0.06 -0.04 1.64 1.47 1fx5B1 LEU 203 HD13 -0.21 0.01 -0.15 -0.04 0.93 0.55 1fx5B1 LEU 203 HD23 -0.60 0.02 -0.07 -0.04 0.89 0.19 1fx5B1 LYS 204 H -0.22 0.05 -0.30 -0.55 8.42 7.40 1fx5B1 LYS 204 HA -1.37 0.12 0.20 -0.75 4.32 2.52 1fx5B1 LYS 204 HB2 -0.42 -0.01 0.00 -0.04 1.87 1.41 1fx5B1 LYS 204 HB3 -0.38 -0.02 -0.04 -0.04 1.79 1.30 1fx5B1 LYS 204 HG2 -0.82 0.01 -0.16 -0.04 1.46 0.44 1fx5B1 LYS 204 HG3 -2.53 -0.00 -0.03 -0.04 1.46 -1.14 1fx5B1 LYS 204 HD2 -0.12 -0.01 -0.09 -0.04 1.69 1.42 1fx5B1 LYS 204 HD3 -0.04 0.03 -0.18 -0.04 1.68 1.45 1fx5B1 LYS 204 HE2 -0.16 -0.08 -0.04 -0.04 2.99 2.67 1fx5B1 LYS 204 HE3 -0.14 -0.03 -0.05 -0.04 2.99 2.73 1fx5B1 GLU 205 H -0.22 0.28 -0.39 -0.55 8.60 7.72 1fx5B1 GLU 205 HA -0.20 0.26 0.90 -0.75 4.29 4.50 1fx5B1 GLU 205 HB2 -0.07 -0.01 0.17 -0.04 2.09 2.14 1fx5B1 GLU 205 HB3 -0.14 -0.03 -0.04 -0.04 1.99 1.74 1fx5B1 GLU 205 HG2 -0.11 0.03 0.03 -0.04 2.34 2.24 1fx5B1 GLU 205 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.23 1fx5B1 ILE 206 H -0.12 0.34 -0.25 -0.55 8.25 7.68 1fx5B1 ILE 206 HA 0.01 0.15 0.92 -0.75 4.18 4.52 1fx5B1 ILE 206 HB -0.01 0.02 0.01 -0.04 1.89 1.87 1fx5B1 ILE 206 HG12 -0.01 0.02 -0.19 -0.04 1.49 1.27 1fx5B1 ILE 206 HG13 -0.05 0.10 -0.26 -0.04 1.21 0.96 1fx5B1 ILE 206 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 1fx5B1 ILE 206 HD13 -0.00 -0.05 -0.18 -0.04 0.88 0.61 1fx5B1 LEU 207 H -0.00 0.39 0.14 -0.55 8.37 8.35 1fx5B1 LEU 207 HA 0.13 0.22 0.81 -0.75 4.35 4.76 1fx5B1 LEU 207 HB2 0.18 -0.00 -0.07 -0.04 1.64 1.71 1fx5B1 LEU 207 HB3 0.15 0.08 -0.03 -0.04 1.64 1.80 1fx5B1 LEU 207 HG 0.03 -0.12 -0.09 -0.04 1.64 1.42 1fx5B1 LEU 207 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 1fx5B1 LEU 207 HD23 0.07 -0.01 -0.33 -0.04 0.89 0.58 1fx5B1 PRO 208 HA 0.36 0.08 0.54 -0.51 4.44 4.92 1fx5B1 PRO 208 HB2 0.17 -0.09 0.14 -0.04 2.28 2.46 1fx5B1 PRO 208 HB3 0.16 0.03 0.12 -0.04 2.02 2.29 1fx5B1 PRO 208 HG2 0.17 0.20 -0.07 -0.04 2.03 2.29 1fx5B1 PRO 208 HG3 0.13 0.01 0.12 -0.04 2.03 2.25 1fx5B1 PRO 208 HD2 0.15 0.09 0.12 -0.04 3.68 4.00 1fx5B1 PRO 208 HD3 0.14 0.19 0.17 -0.04 3.65 4.11 1fx5B1 GLU 209 H 0.02 0.08 0.15 -0.55 8.60 8.30 1fx5B1 GLU 209 HA -0.72 0.06 0.49 -0.75 4.29 3.36 1fx5B1 GLU 209 HB2 -0.07 -0.06 0.15 -0.04 2.09 2.06 1fx5B1 GLU 209 HB3 -0.37 0.07 0.14 -0.04 1.99 1.79 1fx5B1 GLU 209 HG2 -2.10 0.10 0.01 -0.04 2.34 0.31 1fx5B1 GLU 209 HG3 -0.87 -0.00 0.10 -0.04 2.34 1.53 1fx5B1 TRP 210 H 0.27 0.07 -0.16 -0.55 7.97 7.60 1fx5B1 TRP 210 HA 0.07 0.32 1.00 -0.75 4.62 5.25 1fx5B1 TRP 210 HB2 -0.03 -0.07 0.11 -0.04 3.23 3.20 1fx5B1 TRP 210 HB3 -0.02 0.05 -0.04 -0.04 3.23 3.19 1fx5B1 TRP 210 HD1 -0.11 -0.10 -0.06 -0.04 7.22 6.90 1fx5B1 TRP 210 HE1 -0.36 -0.06 -0.04 -0.04 10.20 9.71 1fx5B1 TRP 210 HE3 -0.01 -0.02 -0.43 -0.04 7.59 7.09 1fx5B1 TRP 210 HZ2 -0.46 -0.07 -0.03 -0.04 7.44 6.84 1fx5B1 TRP 210 HZ3 -0.01 0.16 -0.13 -0.04 7.13 7.12 1fx5B1 TRP 210 HH2 -0.11 0.13 -0.01 -0.04 7.19 7.16 1fx5B1 VAL 211 H 0.15 0.47 0.27 -0.55 8.24 8.58 1fx5B1 VAL 211 HA 0.10 0.19 0.89 -0.75 4.13 4.56 1fx5B1 VAL 211 HB 0.00 0.01 0.16 -0.04 2.12 2.26 1fx5B1 VAL 211 HG13 0.11 0.01 -0.31 -0.04 0.97 0.74 1fx5B1 VAL 211 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1fx5B1 SER 212 H -0.03 0.49 0.27 -0.55 8.46 8.64 1fx5B1 SER 212 HA -0.04 0.15 0.89 -0.75 4.49 4.74 1fx5B1 SER 212 HB2 -0.08 0.10 0.01 -0.04 3.95 3.93 1fx5B1 SER 212 HB3 -0.02 -0.03 -0.08 -0.04 3.93 3.76 1fx5B1 VAL 213 H -0.14 0.20 0.21 -0.55 8.24 7.96 1fx5B1 VAL 213 HA -0.54 0.38 1.08 -0.75 4.13 4.30 1fx5B1 VAL 213 HB -0.16 -0.01 0.08 -0.04 2.12 1.98 1fx5B1 VAL 213 HG13 -0.44 0.00 -0.12 -0.04 0.97 0.37 1fx5B1 VAL 213 HG23 -0.30 -0.02 0.03 -0.04 0.95 0.62 1fx5B1 GLY 214 H -1.14 0.38 0.30 -0.55 8.43 7.42 1fx5B1 GLY 214 HA2 -0.66 -0.02 0.50 -0.51 4.01 3.31 1fx5B1 GLY 214 HA3 -0.57 0.14 0.54 -0.51 4.01 3.61 1fx5B1 PHE 215 H -0.17 0.77 0.42 -0.55 8.34 8.80 1fx5B1 PHE 215 HA -0.13 0.35 1.17 -0.75 4.62 5.26 1fx5B1 PHE 215 HB2 -0.30 -0.05 0.04 -0.04 3.15 2.79 1fx5B1 PHE 215 HB3 -0.29 0.02 0.12 -0.04 3.06 2.87 1fx5B1 PHE 215 HD2 -0.60 0.09 -0.04 -0.04 7.28 6.69 1fx5B1 PHE 215 HE2 -2.03 -0.03 -0.11 -0.04 7.38 5.18 1fx5B1 PHE 215 HZ -1.65 -0.00 -0.05 -0.04 7.32 5.57 1fx5B1 SER 216 H 0.10 0.40 0.39 -0.55 8.46 8.81 1fx5B1 SER 216 HA 0.05 0.33 0.92 -0.75 4.49 5.04 1fx5B1 SER 216 HB2 -0.07 0.12 0.08 -0.04 3.95 4.05 1fx5B1 SER 216 HB3 -0.14 0.01 -0.15 -0.04 3.93 3.60 1fx5B1 GLY 217 H 0.02 0.56 0.33 -0.55 8.43 8.80 1fx5B1 GLY 217 HA2 -0.06 0.21 0.87 -0.51 4.01 4.53 1fx5B1 GLY 217 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 1fx5B1 SER 218 H 0.01 0.51 0.35 -0.55 8.46 8.78 1fx5B1 SER 218 HA 0.09 0.19 1.00 -0.75 4.49 5.02 1fx5B1 SER 218 HB2 0.05 -0.16 0.26 -0.04 3.95 4.05 1fx5B1 SER 218 HB3 0.06 -0.02 -0.07 -0.04 3.93 3.85 1fx5B1 THR 219 H 0.10 0.64 0.46 -0.55 8.28 8.94 1fx5B1 THR 219 HA 0.16 0.02 0.20 -0.75 4.39 4.02 1fx5B1 THR 219 HB 0.21 0.23 -0.06 -0.04 4.32 4.66 1fx5B1 THR 219 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 1fx5B1 TYR 220 H 0.19 0.22 0.06 -0.55 8.29 8.21 1fx5B1 TYR 220 HA 0.03 0.43 1.18 -0.75 4.56 5.44 1fx5B1 TYR 220 HB2 0.01 -0.10 -0.04 -0.04 3.06 2.89 1fx5B1 TYR 220 HB3 0.02 0.01 0.02 -0.04 2.98 2.98 1fx5B1 TYR 220 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 1fx5B1 TYR 220 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1fx5B1 ILE 221 H -0.58 0.51 0.34 -0.55 8.25 7.97 1fx5B1 ILE 221 HA -0.11 -0.01 0.41 -0.75 4.18 3.71 1fx5B1 ILE 221 HB -0.25 0.10 0.17 -0.04 1.89 1.87 1fx5B1 ILE 221 HG12 -0.12 0.02 0.01 -0.04 1.49 1.36 1fx5B1 ILE 221 HG13 -0.11 -0.00 -0.10 -0.04 1.21 0.96 1fx5B1 ILE 221 HG23 -0.59 -0.00 0.07 -0.04 0.93 0.37 1fx5B1 ILE 221 HD13 -0.07 -0.00 0.04 -0.04 0.88 0.81 1fx5B1 GLY 222 H -0.05 0.11 0.17 -0.55 8.43 8.11 1fx5B1 GLY 222 HA2 -0.02 0.01 0.42 -0.51 4.01 3.91 1fx5B1 GLY 222 HA3 -0.01 0.21 0.68 -0.51 4.01 4.39 1fx5B1 ARG 223 H 0.06 0.43 -0.51 -0.55 8.46 7.89 1fx5B1 ARG 223 HA 0.02 0.13 0.77 -0.75 4.34 4.51 1fx5B1 ARG 223 HB2 0.07 0.00 0.34 -0.04 1.90 2.27 1fx5B1 ARG 223 HB3 0.05 0.05 0.02 -0.04 1.80 1.88 1fx5B1 ARG 223 HG2 0.17 0.10 -0.12 -0.04 1.67 1.78 1fx5B1 ARG 223 HG3 0.16 -0.13 0.02 -0.04 1.67 1.67 1fx5B1 ARG 223 HD2 0.13 -0.04 -0.07 -0.04 3.22 3.20 1fx5B1 ARG 223 HD3 0.25 -0.05 -0.03 -0.04 3.22 3.35 1fx5B1 GLN 224 H 0.02 -0.04 -0.16 -0.55 8.47 7.74 1fx5B1 GLN 224 HA 0.07 0.04 0.40 -0.75 4.36 4.11 1fx5B1 GLN 224 HB2 0.01 -0.08 0.04 -0.04 2.15 2.08 1fx5B1 GLN 224 HB3 0.02 0.03 -0.10 -0.04 2.02 1.93 1fx5B1 GLN 224 HG2 0.03 0.08 -0.16 -0.04 2.40 2.30 1fx5B1 GLN 224 HG3 -0.01 -0.13 0.02 -0.04 2.39 2.23 1fx5B1 GLN 224 HE21 -0.02 0.19 -0.02 -0.04 6.97 7.08 1fx5B1 GLN 224 HE22 -0.03 0.06 -0.13 -0.04 7.69 7.54 1fx5B1 ALA 225 H 0.08 0.30 0.27 -0.55 8.40 8.51 1fx5B1 ALA 225 HA 0.01 0.10 0.85 -0.75 4.34 4.55 1fx5B1 ALA 225 HB3 0.13 0.05 -0.10 -0.04 1.41 1.45 1fx5B1 THR 226 H -0.10 0.67 0.33 -0.55 8.28 8.63 1fx5B1 THR 226 HA -0.12 0.19 0.86 -0.75 4.39 4.57 1fx5B1 THR 226 HB -0.05 -0.03 -0.10 -0.04 4.32 4.10 1fx5B1 THR 226 HG23 -0.07 0.03 0.04 -0.04 1.22 1.18 1fx5B1 HIS 227 H -0.03 0.19 0.15 -0.55 8.41 8.18 1fx5B1 HIS 227 HA -0.09 0.21 1.02 -0.75 4.63 5.02 1fx5B1 HIS 227 HB2 -0.07 -0.06 0.11 -0.04 3.26 3.20 1fx5B1 HIS 227 HB3 -0.09 0.05 0.01 -0.04 3.20 3.13 1fx5B1 HIS 227 HD2 0.10 0.02 -0.13 -0.04 6.97 6.92 1fx5B1 HIS 227 HE1 0.12 0.18 0.18 -0.04 7.75 8.18 1fx5B1 GLU 228 H -0.24 0.65 0.36 -0.55 8.60 8.82 1fx5B1 GLU 228 HA -0.21 0.21 1.16 -0.75 4.29 4.69 1fx5B1 GLU 228 HB2 -0.95 -0.01 -0.04 -0.04 2.09 1.05 1fx5B1 GLU 228 HB3 -0.25 0.04 -0.14 -0.04 1.99 1.59 1fx5B1 GLU 228 HG2 -0.15 0.01 -0.18 -0.04 2.34 1.97 1fx5B1 GLU 228 HG3 -0.20 0.03 -0.67 -0.04 2.34 1.45 1fx5B1 VAL 229 H -0.23 0.73 0.39 -0.55 8.24 8.58 1fx5B1 VAL 229 HA 0.04 0.22 1.10 -0.75 4.13 4.74 1fx5B1 VAL 229 HB -0.51 -0.05 0.13 -0.04 2.12 1.65 1fx5B1 VAL 229 HG13 -0.16 -0.01 -0.02 -0.04 0.97 0.74 1fx5B1 VAL 229 HG23 -0.95 -0.00 -0.11 -0.04 0.95 -0.15 1fx5B1 LEU 230 H 0.24 0.61 0.42 -0.55 8.37 9.11 1fx5B1 LEU 230 HA 0.31 0.10 0.85 -0.75 4.35 4.86 1fx5B1 LEU 230 HB2 0.22 -0.00 0.14 -0.04 1.64 1.96 1fx5B1 LEU 230 HB3 0.19 0.05 0.02 -0.04 1.64 1.85 1fx5B1 LEU 230 HG 0.39 -0.04 -0.14 -0.04 1.64 1.81 1fx5B1 LEU 230 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.89 1fx5B1 LEU 230 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.99 1fx5B1 ASN 231 H 0.34 0.17 0.33 -0.55 8.53 8.83 1fx5B1 ASN 231 HA 0.19 0.15 0.40 -0.75 4.76 4.75 1fx5B1 ASN 231 HB2 0.23 0.06 0.22 -0.04 2.88 3.35 1fx5B1 ASN 231 HB3 0.16 0.26 0.01 -0.04 2.79 3.18 1fx5B1 ASN 231 HD21 0.12 -0.04 -0.04 -0.04 7.03 7.03 1fx5B1 ASN 231 HD22 0.13 0.17 -0.10 -0.04 7.74 7.90 1fx5B1 TRP 232 H 0.45 0.51 0.31 -0.55 7.97 8.69 1fx5B1 TRP 232 HA 0.42 0.21 0.83 -0.75 4.62 5.33 1fx5B1 TRP 232 HB2 0.49 0.05 -0.24 -0.04 3.23 3.49 1fx5B1 TRP 232 HB3 0.41 -0.08 -0.01 -0.04 3.23 3.52 1fx5B1 TRP 232 HD1 0.38 0.06 0.18 -0.04 7.22 7.80 1fx5B1 TRP 232 HE1 0.19 -0.01 -0.03 -0.04 10.20 10.31 1fx5B1 TRP 232 HE3 0.14 -0.04 -0.14 -0.04 7.59 7.52 1fx5B1 TRP 232 HZ2 -0.03 -0.01 -0.12 -0.04 7.44 7.24 1fx5B1 TRP 232 HZ3 0.02 -0.01 -0.13 -0.04 7.13 6.96 1fx5B1 TRP 232 HH2 -0.14 0.08 -0.19 -0.04 7.19 6.90 1fx5B1 TYR 233 H 0.76 0.60 0.44 -0.55 8.29 9.54 1fx5B1 TYR 233 HA 0.01 0.22 1.07 -0.75 4.56 5.11 1fx5B1 TYR 233 HB2 0.11 -0.03 0.05 -0.04 3.06 3.15 1fx5B1 TYR 233 HB3 0.15 0.01 0.19 -0.04 2.98 3.28 1fx5B1 TYR 233 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.01 1fx5B1 TYR 233 HE2 -0.07 -0.02 -0.10 -0.04 6.85 6.63 1fx5B1 PHE 234 H -0.95 0.54 0.40 -0.55 8.34 7.78 1fx5B1 PHE 234 HA -0.50 0.23 0.87 -0.75 4.62 4.46 1fx5B1 PHE 234 HB2 -0.82 0.03 -0.08 -0.04 3.15 2.25 1fx5B1 PHE 234 HB3 -2.19 -0.07 0.03 -0.04 3.06 0.79 1fx5B1 PHE 234 HD2 -0.36 -0.04 -0.19 -0.04 7.28 6.64 1fx5B1 PHE 234 HE2 -0.30 0.00 -0.14 -0.04 7.38 6.89 1fx5B1 PHE 234 HZ -0.28 0.02 -0.15 -0.04 7.32 6.87 1fx5B1 THR 235 H -1.24 0.45 0.33 -0.55 8.28 7.27 1fx5B1 THR 235 HA -0.47 0.32 0.98 -0.75 4.39 4.47 1fx5B1 THR 235 HB -0.46 0.02 0.04 -0.04 4.32 3.88 1fx5B1 THR 235 HG23 -0.24 -0.01 0.02 -0.04 1.22 0.94 1fx5B1 SER 236 H -0.19 0.64 0.44 -0.55 8.46 8.81 1fx5B1 SER 236 HA -0.15 0.28 1.03 -0.75 4.49 4.90 1fx5B1 SER 236 HB2 -0.05 0.08 0.02 -0.04 3.95 3.96 1fx5B1 SER 236 HB3 -0.04 -0.06 0.00 -0.04 3.93 3.80 1fx5B1 THR 237 H -0.13 0.63 0.40 -0.55 8.28 8.63 1fx5B1 THR 237 HA -0.03 0.29 0.82 -0.75 4.39 4.72 1fx5B1 THR 237 HB -0.04 0.06 -0.13 -0.04 4.32 4.18 1fx5B1 THR 237 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1fx5B1 PHE 238 H 0.15 0.17 0.17 -0.55 8.34 8.28 1fx5B1 PHE 238 HA -0.01 0.18 0.80 -0.75 4.62 4.83 1fx5B1 PHE 238 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.15 1fx5B1 PHE 238 HB3 -0.02 -0.02 0.00 -0.04 3.06 2.97 1fx5B1 PHE 238 HD2 -0.04 0.02 -0.05 -0.04 7.28 7.17 1fx5B1 PHE 238 HE2 -0.17 0.09 -0.23 -0.04 7.38 7.03 1fx5B1 PHE 238 HZ -0.58 -0.06 -0.62 -0.04 7.32 6.03 1fx5B1 ILE 239 H 0.08 0.02 -0.03 -0.55 8.25 7.77 1fx5B1 ILE 239 HA 0.05 0.20 0.83 -0.75 4.18 4.52 1fx5B1 ILE 239 HB 0.04 -0.02 0.19 -0.04 1.89 2.06 1fx5B1 ILE 239 HG12 0.09 -0.10 -0.09 -0.04 1.49 1.35 1fx5B1 ILE 239 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 1fx5B1 ILE 239 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1fx5B1 ILE 239 HD13 0.04 0.04 -0.07 -0.04 0.88 0.86 1fx5B1 ASN 240 H 0.01 0.44 -0.15 -0.55 8.53 8.27 1fx5B1 ASN 240 HA -0.02 0.16 0.32 -0.75 4.76 4.47