============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 21 0.840 41.655 48.178 -51.981 -99.200 -91.000 PHE 22 1.000 36.374 44.641 -47.308 -99.200 -91.000 TRP 30 1.040 30.467 41.950 -41.383 -99.200 -91.000 TRP6 30 1.020 32.646 42.686 -41.643 -99.200 -91.000 HIS 31 0.900 26.052 48.922 -39.873 -99.200 -91.000 PHE 34 1.000 29.569 43.559 -35.217 -99.200 -91.000 PHE 48 1.000 41.166 43.108 -35.365 -99.200 -91.000 TYR 52 0.840 44.299 38.502 -39.593 -99.200 -91.000 PHE 55 1.000 38.871 34.379 -44.280 -99.200 -91.000 PHE 56 1.000 44.989 33.866 -43.982 -99.200 -91.000 PHE 58 1.000 46.289 27.287 -44.356 -99.200 -91.000 PHE 64 1.000 50.025 41.020 -39.081 -99.200 -91.000 HIS 67 0.900 52.539 42.522 -32.316 -99.200 -91.000 PHE 69 1.000 41.385 45.770 -30.315 -99.200 -91.000 PHE 72 1.000 43.150 50.806 -36.949 -99.200 -91.000 PHE 79 1.000 34.723 49.598 -25.100 -99.200 -91.000 HIS 81 0.900 33.183 52.710 -33.428 -99.200 -91.000 PHE 82 1.000 30.437 46.314 -39.479 -99.200 -91.000 PHE 85 1.000 36.775 43.768 -37.408 -99.200 -91.000 TRP 103 1.040 48.927 51.724 -40.361 -99.200 -91.000 TRP6 103 1.020 49.088 49.467 -40.901 -99.200 -91.000 PHE 105 1.000 58.713 54.534 -36.554 -99.200 -91.000 TYR 108 0.840 57.671 45.807 -38.708 -99.200 -91.000 HIS 112 0.900 52.217 55.101 -28.564 -99.200 -91.000 TYR 115 0.840 62.190 57.721 -28.803 -99.200 -91.000 PHE 118 1.000 66.467 45.092 -28.058 -99.200 -91.000 TYR 129 0.840 60.552 34.083 -40.897 -99.200 -91.000 PHE 153 1.000 67.253 47.228 -34.311 -99.200 -91.000 TYR 163 0.840 66.551 54.553 -27.587 -99.200 -91.000 PHE 169 1.000 60.425 52.169 -42.282 -99.200 -91.000 TYR 186 0.840 63.981 37.851 -46.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fpwA8 MET 1 HA 0.00 -0.01 0.13 -0.75 4.52 3.89 1fpwA8 GLY 2 H 0.00 0.08 0.03 -0.55 8.43 8.00 1fpwA8 GLY 2 HA2 0.00 -0.04 0.41 -0.51 4.01 3.87 1fpwA8 GLY 2 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 1fpwA8 ALA 3 H 0.00 0.93 -0.24 -0.55 8.40 8.55 1fpwA8 ALA 3 HA 0.01 0.04 0.46 -0.75 4.34 4.08 1fpwA8 ALA 3 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1fpwA8 LYS 4 H 0.01 0.09 0.12 -0.55 8.42 8.08 1fpwA8 LYS 4 HA 0.01 0.22 0.89 -0.75 4.32 4.68 1fpwA8 LYS 4 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 1fpwA8 LYS 4 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 1fpwA8 LYS 4 HG2 0.00 0.09 -0.33 -0.04 1.46 1.19 1fpwA8 LYS 4 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 1fpwA8 LYS 4 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1fpwA8 LYS 4 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1fpwA8 LYS 4 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1fpwA8 LYS 4 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1fpwA8 THR 5 H 0.01 0.09 0.14 -0.55 8.28 7.97 1fpwA8 THR 5 HA 0.01 0.02 0.34 -0.75 4.39 4.01 1fpwA8 THR 5 HB 0.02 -0.04 0.18 -0.04 4.32 4.43 1fpwA8 THR 5 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1fpwA8 SER 6 H 0.02 0.12 0.21 -0.55 8.46 8.27 1fpwA8 SER 6 HA 0.01 0.21 0.71 -0.75 4.49 4.67 1fpwA8 SER 6 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1fpwA8 SER 6 HB3 0.02 0.10 -0.12 -0.04 3.93 3.89 1fpwA8 LYS 7 H 0.01 0.16 0.15 -0.55 8.42 8.18 1fpwA8 LYS 7 HA 0.00 0.08 0.54 -0.75 4.32 4.18 1fpwA8 LYS 7 HB2 0.00 0.04 0.07 -0.04 1.87 1.95 1fpwA8 LYS 7 HB3 -0.00 -0.15 0.06 -0.04 1.79 1.66 1fpwA8 LYS 7 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1fpwA8 LYS 7 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1fpwA8 LYS 7 HD2 0.01 -0.03 0.11 -0.04 1.69 1.73 1fpwA8 LYS 7 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1fpwA8 LYS 7 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1fpwA8 LYS 7 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1fpwA8 LEU 8 H -0.02 0.09 0.16 -0.55 8.37 8.05 1fpwA8 LEU 8 HA -0.04 0.22 0.78 -0.75 4.35 4.56 1fpwA8 LEU 8 HB2 -0.05 0.21 -0.21 -0.04 1.64 1.56 1fpwA8 LEU 8 HB3 -0.19 -0.11 0.17 -0.04 1.64 1.46 1fpwA8 LEU 8 HG -0.07 0.03 0.06 -0.04 1.64 1.62 1fpwA8 LEU 8 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.69 1fpwA8 LEU 8 HD23 -0.30 -0.04 -0.26 -0.04 0.89 0.26 1fpwA8 SER 9 H -0.10 0.27 0.18 -0.55 8.46 8.26 1fpwA8 SER 9 HA -0.07 0.10 0.37 -0.75 4.49 4.14 1fpwA8 SER 9 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 1fpwA8 SER 9 HB3 -0.04 0.07 0.09 -0.04 3.93 4.01 1fpwA8 LYS 10 H -0.03 -0.19 -1.42 -0.55 8.42 6.22 1fpwA8 LYS 10 HA -0.00 0.22 0.88 -0.75 4.32 4.67 1fpwA8 LYS 10 HB2 -0.00 0.04 -0.13 -0.04 1.87 1.74 1fpwA8 LYS 10 HB3 -0.00 -0.07 -0.02 -0.04 1.79 1.66 1fpwA8 LYS 10 HG2 0.00 0.06 -0.06 -0.04 1.46 1.42 1fpwA8 LYS 10 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 1fpwA8 LYS 10 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1fpwA8 LYS 10 HD3 0.00 -0.05 0.12 -0.04 1.68 1.71 1fpwA8 LYS 10 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1fpwA8 LYS 10 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1fpwA8 ASP 11 H -0.01 -0.05 -0.05 -0.55 8.40 7.74 1fpwA8 ASP 11 HA -0.00 0.14 0.39 -0.75 4.63 4.41 1fpwA8 ASP 11 HB2 -0.00 -0.03 -0.02 -0.04 2.71 2.62 1fpwA8 ASP 11 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 1fpwA8 ASP 12 H -0.02 0.31 -0.16 -0.55 8.40 7.98 1fpwA8 ASP 12 HA -0.01 0.12 0.36 -0.75 4.63 4.35 1fpwA8 ASP 12 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 1fpwA8 ASP 12 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.57 1fpwA8 LEU 13 H -0.00 0.12 -0.31 -0.55 8.37 7.63 1fpwA8 LEU 13 HA 0.00 -0.04 0.36 -0.75 4.35 3.93 1fpwA8 LEU 13 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 1fpwA8 LEU 13 HB3 -0.00 0.08 -0.06 -0.04 1.64 1.62 1fpwA8 LEU 13 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1fpwA8 LEU 13 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1fpwA8 LEU 13 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 1fpwA8 THR 14 H -0.00 0.31 -0.37 -0.55 8.28 7.67 1fpwA8 THR 14 HA -0.00 0.05 0.37 -0.75 4.39 4.05 1fpwA8 THR 14 HB -0.00 0.07 0.09 -0.04 4.32 4.44 1fpwA8 THR 14 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 1fpwA8 CYS 15 H -0.00 0.35 -0.31 -0.55 8.50 7.99 1fpwA8 CYS 15 HA -0.00 0.09 0.54 -0.75 4.58 4.46 1fpwA8 CYS 15 HB2 0.00 -0.04 0.06 -0.04 2.97 2.95 1fpwA8 CYS 15 HB3 -0.00 -0.00 0.15 -0.04 2.97 3.08 1fpwA8 LEU 16 H -0.00 0.47 -0.18 -0.55 8.37 8.11 1fpwA8 LEU 16 HA -0.00 0.07 0.49 -0.75 4.35 4.15 1fpwA8 LEU 16 HB2 0.00 0.14 0.23 -0.04 1.64 1.98 1fpwA8 LEU 16 HB3 0.01 -0.23 0.15 -0.04 1.64 1.52 1fpwA8 LEU 16 HG -0.00 0.10 -0.03 -0.04 1.64 1.67 1fpwA8 LEU 16 HD13 0.02 -0.05 -0.05 -0.04 0.93 0.81 1fpwA8 LEU 16 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1fpwA8 LYS 17 H -0.01 0.18 0.09 -0.55 8.42 8.13 1fpwA8 LYS 17 HA -0.01 -0.00 0.27 -0.75 4.32 3.82 1fpwA8 LYS 17 HB2 -0.01 0.25 -0.46 -0.04 1.87 1.62 1fpwA8 LYS 17 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.77 1fpwA8 LYS 17 HG2 -0.01 0.11 -0.02 -0.04 1.46 1.50 1fpwA8 LYS 17 HG3 -0.01 0.11 -0.08 -0.04 1.46 1.45 1fpwA8 LYS 17 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1fpwA8 LYS 17 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1fpwA8 LYS 17 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 1fpwA8 LYS 17 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1fpwA8 GLN 18 H -0.00 -0.18 -1.53 -0.55 8.47 6.21 1fpwA8 GLN 18 HA -0.00 0.19 0.76 -0.75 4.36 4.55 1fpwA8 GLN 18 HB2 -0.01 0.20 0.05 -0.04 2.15 2.34 1fpwA8 GLN 18 HB3 -0.02 -0.10 -0.06 -0.04 2.02 1.80 1fpwA8 GLN 18 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 1fpwA8 GLN 18 HG3 -0.03 -0.02 -0.00 -0.04 2.39 2.30 1fpwA8 GLN 18 HE21 -0.00 0.01 0.12 -0.04 6.97 7.05 1fpwA8 GLN 18 HE22 0.00 -0.02 0.06 -0.04 7.69 7.70 1fpwA8 SER 19 H 0.01 -0.17 -0.23 -0.55 8.46 7.53 1fpwA8 SER 19 HA 0.11 0.25 0.53 -0.75 4.49 4.63 1fpwA8 SER 19 HB2 0.20 0.08 -0.18 -0.04 3.95 4.00 1fpwA8 SER 19 HB3 0.03 0.16 -0.25 -0.04 3.93 3.82 1fpwA8 THR 20 H 0.06 0.07 0.02 -0.55 8.28 7.88 1fpwA8 THR 20 HA 0.06 -0.05 0.32 -0.75 4.39 3.97 1fpwA8 THR 20 HB -0.06 0.20 -0.28 -0.04 4.32 4.14 1fpwA8 THR 20 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1fpwA8 TYR 21 H 0.22 0.10 -0.10 -0.55 8.29 7.96 1fpwA8 TYR 21 HA -0.11 0.25 0.78 -0.75 4.56 4.72 1fpwA8 TYR 21 HB2 -0.06 -0.01 -0.03 -0.04 3.06 2.91 1fpwA8 TYR 21 HB3 -0.34 0.02 0.15 -0.04 2.98 2.76 1fpwA8 TYR 21 HD2 -0.11 -0.12 -0.21 -0.04 7.15 6.68 1fpwA8 TYR 21 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.69 1fpwA8 PHE 22 H 0.09 0.08 -0.49 -0.55 8.34 7.47 1fpwA8 PHE 22 HA 0.06 0.21 0.64 -0.75 4.62 4.78 1fpwA8 PHE 22 HB2 0.05 -0.09 -0.07 -0.04 3.15 3.00 1fpwA8 PHE 22 HB3 0.10 -0.10 0.09 -0.04 3.06 3.12 1fpwA8 PHE 22 HD2 0.07 -0.13 -0.17 -0.04 7.28 7.01 1fpwA8 PHE 22 HE2 -0.01 0.06 -0.09 -0.04 7.38 7.30 1fpwA8 PHE 22 HZ -0.05 0.04 -0.04 -0.04 7.32 7.22 1fpwA8 ASP 23 H 0.01 0.23 -0.07 -0.55 8.40 8.03 1fpwA8 ASP 23 HA 0.03 0.05 0.36 -0.75 4.63 4.32 1fpwA8 ASP 23 HB2 0.04 0.02 0.04 -0.04 2.71 2.76 1fpwA8 ASP 23 HB3 0.03 -0.03 0.04 -0.04 2.70 2.69 1fpwA8 ARG 24 H 0.04 0.19 0.20 -0.55 8.46 8.34 1fpwA8 ARG 24 HA 0.07 0.04 0.47 -0.75 4.34 4.17 1fpwA8 ARG 24 HB2 0.04 0.03 0.04 -0.04 1.90 1.97 1fpwA8 ARG 24 HB3 0.03 0.12 0.22 -0.04 1.80 2.13 1fpwA8 ARG 24 HG2 0.03 -0.06 0.18 -0.04 1.67 1.78 1fpwA8 ARG 24 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1fpwA8 ARG 24 HD2 0.02 0.04 0.07 -0.04 3.22 3.31 1fpwA8 ARG 24 HD3 0.02 0.05 0.04 -0.04 3.22 3.29 1fpwA8 ARG 25 H 0.06 0.08 -0.35 -0.55 8.46 7.69 1fpwA8 ARG 25 HA 0.07 0.03 0.30 -0.75 4.34 3.99 1fpwA8 ARG 25 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1fpwA8 ARG 25 HB3 0.06 0.02 -0.07 -0.04 1.80 1.77 1fpwA8 ARG 25 HG2 0.07 0.03 -0.09 -0.04 1.67 1.64 1fpwA8 ARG 25 HG3 0.06 -0.01 0.09 -0.04 1.67 1.77 1fpwA8 ARG 25 HD2 0.04 0.03 -0.00 -0.04 3.22 3.24 1fpwA8 ARG 25 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 1fpwA8 GLU 26 H 0.14 0.94 -0.59 -0.55 8.60 8.55 1fpwA8 GLU 26 HA 0.19 0.13 0.71 -0.75 4.29 4.57 1fpwA8 GLU 26 HB2 0.29 0.16 -0.08 -0.04 2.09 2.42 1fpwA8 GLU 26 HB3 0.41 -0.01 -0.06 -0.04 1.99 2.29 1fpwA8 GLU 26 HG2 0.27 0.04 -0.02 -0.04 2.34 2.59 1fpwA8 GLU 26 HG3 0.20 0.02 -0.01 -0.04 2.34 2.51 1fpwA8 ILE 27 H 0.22 0.36 0.05 -0.55 8.25 8.33 1fpwA8 ILE 27 HA 0.35 0.04 0.36 -0.75 4.18 4.17 1fpwA8 ILE 27 HB 0.14 -0.08 -0.01 -0.04 1.89 1.89 1fpwA8 ILE 27 HG12 0.14 0.26 0.04 -0.04 1.49 1.89 1fpwA8 ILE 27 HG13 0.10 0.04 0.17 -0.04 1.21 1.49 1fpwA8 ILE 27 HG23 0.08 0.04 -0.00 -0.04 0.93 1.01 1fpwA8 ILE 27 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 1fpwA8 GLN 28 H 0.14 0.80 -0.20 -0.55 8.47 8.67 1fpwA8 GLN 28 HA 0.10 -0.06 0.43 -0.75 4.36 4.08 1fpwA8 GLN 28 HB2 0.09 0.16 -0.02 -0.04 2.15 2.34 1fpwA8 GLN 28 HB3 0.07 0.01 -0.08 -0.04 2.02 1.99 1fpwA8 GLN 28 HG2 0.06 -0.08 0.07 -0.04 2.40 2.41 1fpwA8 GLN 28 HG3 0.05 -0.04 -0.10 -0.04 2.39 2.27 1fpwA8 GLN 28 HE21 0.03 0.03 -0.02 -0.04 6.97 6.96 1fpwA8 GLN 28 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 1fpwA8 GLN 29 H 0.16 0.31 -0.29 -0.55 8.47 8.10 1fpwA8 GLN 29 HA 0.10 0.07 0.48 -0.75 4.36 4.26 1fpwA8 GLN 29 HB2 0.12 0.14 0.18 -0.04 2.15 2.54 1fpwA8 GLN 29 HB3 0.17 0.04 0.13 -0.04 2.02 2.33 1fpwA8 GLN 29 HG2 0.09 0.02 -0.01 -0.04 2.40 2.46 1fpwA8 GLN 29 HG3 0.09 -0.05 0.05 -0.04 2.39 2.44 1fpwA8 GLN 29 HE21 0.07 0.05 0.06 -0.04 6.97 7.11 1fpwA8 GLN 29 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 1fpwA8 TRP 30 H 0.37 0.56 0.01 -0.55 7.97 8.37 1fpwA8 TRP 30 HA 0.10 0.08 0.40 -0.75 4.62 4.45 1fpwA8 TRP 30 HB2 0.13 0.05 0.08 -0.04 3.23 3.45 1fpwA8 TRP 30 HB3 0.23 0.02 0.04 -0.04 3.23 3.48 1fpwA8 TRP 30 HD1 0.22 -0.02 0.14 -0.04 7.22 7.51 1fpwA8 TRP 30 HE1 0.38 0.02 -0.00 -0.04 10.20 10.55 1fpwA8 TRP 30 HE3 -0.01 0.01 -0.11 -0.04 7.59 7.44 1fpwA8 TRP 30 HZ2 0.20 0.01 -0.07 -0.04 7.44 7.55 1fpwA8 TRP 30 HZ3 -0.56 0.01 -0.09 -0.04 7.13 6.44 1fpwA8 TRP 30 HH2 -0.26 0.02 -0.10 -0.04 7.19 6.81 1fpwA8 HIS 31 H 0.13 0.35 -0.64 -0.55 8.41 7.70 1fpwA8 HIS 31 HA -1.85 0.01 0.57 -0.75 4.63 2.61 1fpwA8 HIS 31 HB2 -0.33 -0.03 0.10 -0.04 3.26 2.96 1fpwA8 HIS 31 HB3 -0.17 0.10 0.26 -0.04 3.20 3.34 1fpwA8 HIS 31 HD2 -1.21 -0.06 0.03 -0.04 6.97 5.69 1fpwA8 HIS 31 HE1 -0.07 0.05 -0.03 -0.04 7.75 7.66 1fpwA8 LYS 32 H -0.08 0.50 0.08 -0.55 8.42 8.37 1fpwA8 LYS 32 HA -0.40 0.00 0.39 -0.75 4.32 3.57 1fpwA8 LYS 32 HB2 -0.02 0.19 0.23 -0.04 1.87 2.23 1fpwA8 LYS 32 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.72 1fpwA8 LYS 32 HG2 -0.07 0.01 0.08 -0.04 1.46 1.44 1fpwA8 LYS 32 HG3 -0.07 -0.07 0.08 -0.04 1.46 1.36 1fpwA8 LYS 32 HD2 0.03 0.03 0.06 -0.04 1.69 1.76 1fpwA8 LYS 32 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 1fpwA8 LYS 32 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1fpwA8 LYS 32 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1fpwA8 GLY 33 H -0.02 0.28 -0.61 -0.55 8.43 7.54 1fpwA8 GLY 33 HA2 0.00 0.08 0.50 -0.51 4.01 4.09 1fpwA8 GLY 33 HA3 0.11 0.09 0.25 -0.51 4.01 3.95 1fpwA8 PHE 34 H 0.00 0.37 -0.23 -0.55 8.34 7.92 1fpwA8 PHE 34 HA 0.06 0.04 0.45 -0.75 4.62 4.42 1fpwA8 PHE 34 HB2 -0.10 0.11 0.21 -0.04 3.15 3.33 1fpwA8 PHE 34 HB3 -0.69 0.03 0.27 -0.04 3.06 2.64 1fpwA8 PHE 34 HD2 0.10 0.03 -0.10 -0.04 7.28 7.26 1fpwA8 PHE 34 HE2 0.07 -0.09 -0.01 -0.04 7.38 7.31 1fpwA8 PHE 34 HZ 0.05 0.17 -0.11 -0.04 7.32 7.39 1fpwA8 LEU 35 H -0.21 0.60 -0.10 -0.55 8.37 8.11 1fpwA8 LEU 35 HA -0.08 0.13 0.30 -0.75 4.35 3.95 1fpwA8 LEU 35 HB2 -0.33 0.07 0.08 -0.04 1.64 1.42 1fpwA8 LEU 35 HB3 -0.14 0.02 -0.10 -0.04 1.64 1.39 1fpwA8 LEU 35 HG -0.14 -0.08 0.03 -0.04 1.64 1.40 1fpwA8 LEU 35 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 1fpwA8 LEU 35 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1fpwA8 ARG 36 H -0.13 0.30 -0.51 -0.55 8.46 7.56 1fpwA8 ARG 36 HA -0.08 -0.00 0.36 -0.75 4.34 3.86 1fpwA8 ARG 36 HB2 -0.06 0.17 0.24 -0.04 1.90 2.21 1fpwA8 ARG 36 HB3 -0.05 0.04 0.04 -0.04 1.80 1.79 1fpwA8 ARG 36 HG2 -0.05 -0.04 0.07 -0.04 1.67 1.61 1fpwA8 ARG 36 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.60 1fpwA8 ARG 36 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 1fpwA8 ARG 36 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1fpwA8 ASP 37 H -0.14 0.39 -0.26 -0.55 8.40 7.85 1fpwA8 ASP 37 HA -0.09 0.04 0.50 -0.75 4.63 4.32 1fpwA8 ASP 37 HB2 -0.27 0.06 0.07 -0.04 2.71 2.53 1fpwA8 ASP 37 HB3 -0.11 -0.07 0.12 -0.04 2.70 2.60 1fpwA8 CYS 38 H -0.25 0.23 -0.73 -0.55 8.50 7.20 1fpwA8 CYS 38 HA -0.13 0.14 0.70 -0.75 4.58 4.54 1fpwA8 CYS 38 HB2 -0.55 0.00 0.19 -0.04 2.97 2.58 1fpwA8 CYS 38 HB3 -0.15 -0.18 0.18 -0.04 2.97 2.77 1fpwA8 PRO 39 HA -0.05 0.06 0.42 -0.51 4.44 4.36 1fpwA8 PRO 39 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.19 1fpwA8 PRO 39 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.06 1fpwA8 PRO 39 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.97 1fpwA8 PRO 39 HG3 -0.05 0.09 0.09 -0.04 2.03 2.11 1fpwA8 PRO 39 HD2 -0.07 0.03 0.10 -0.04 3.68 3.70 1fpwA8 PRO 39 HD3 -0.09 0.38 -0.17 -0.04 3.65 3.73 1fpwA8 SER 40 H -0.04 -0.02 -1.07 -0.55 8.46 6.78 1fpwA8 SER 40 HA -0.01 0.17 0.67 -0.75 4.49 4.57 1fpwA8 SER 40 HB2 -0.03 -0.03 -0.09 -0.04 3.95 3.77 1fpwA8 SER 40 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.84 1fpwA8 GLY 41 H 0.04 0.66 -0.06 -0.55 8.43 8.53 1fpwA8 GLY 41 HA2 0.36 -0.01 0.37 -0.51 4.01 4.22 1fpwA8 GLY 41 HA3 0.18 -0.02 0.37 -0.51 4.01 4.04 1fpwA8 GLN 42 H 0.28 0.22 0.06 -0.55 8.47 8.49 1fpwA8 GLN 42 HA 0.21 0.11 0.61 -0.75 4.36 4.54 1fpwA8 GLN 42 HB2 0.06 -0.04 -0.17 -0.04 2.15 1.96 1fpwA8 GLN 42 HB3 -0.02 0.08 -0.10 -0.04 2.02 1.94 1fpwA8 GLN 42 HG2 0.02 0.18 -0.97 -0.04 2.40 1.58 1fpwA8 GLN 42 HG3 0.04 -0.05 -0.13 -0.04 2.39 2.21 1fpwA8 GLN 42 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 1fpwA8 GLN 42 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.59 1fpwA8 LEU 43 H 0.26 0.21 0.13 -0.55 8.37 8.42 1fpwA8 LEU 43 HA 0.19 0.14 0.92 -0.75 4.35 4.84 1fpwA8 LEU 43 HB2 0.05 -0.02 -0.12 -0.04 1.64 1.51 1fpwA8 LEU 43 HB3 0.14 -0.02 0.16 -0.04 1.64 1.88 1fpwA8 LEU 43 HG -0.01 0.01 0.05 -0.04 1.64 1.65 1fpwA8 LEU 43 HD13 -0.96 0.00 -0.10 -0.04 0.93 -0.16 1fpwA8 LEU 43 HD23 0.11 -0.04 -0.30 -0.04 0.89 0.62 1fpwA8 ALA 44 H 0.12 0.18 0.15 -0.55 8.40 8.30 1fpwA8 ALA 44 HA 0.16 0.29 0.84 -0.75 4.34 4.88 1fpwA8 ALA 44 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1fpwA8 ARG 45 H -0.22 0.38 0.23 -0.55 8.46 8.30 1fpwA8 ARG 45 HA -0.34 0.03 0.30 -0.75 4.34 3.57 1fpwA8 ARG 45 HB2 -0.79 0.06 0.11 -0.04 1.90 1.24 1fpwA8 ARG 45 HB3 -0.64 0.09 0.18 -0.04 1.80 1.39 1fpwA8 ARG 45 HG2 -0.15 -0.07 -0.23 -0.04 1.67 1.17 1fpwA8 ARG 45 HG3 -0.18 -0.01 -0.27 -0.04 1.67 1.17 1fpwA8 ARG 45 HD2 -0.15 0.02 -0.05 -0.04 3.22 3.00 1fpwA8 ARG 45 HD3 -0.29 0.05 0.01 -0.04 3.22 2.94 1fpwA8 GLU 46 H -0.03 -0.10 -1.07 -0.55 8.60 6.85 1fpwA8 GLU 46 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1fpwA8 GLU 46 HB2 0.03 -0.10 0.09 -0.04 2.09 2.07 1fpwA8 GLU 46 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 1fpwA8 GLU 46 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.33 1fpwA8 GLU 46 HG3 -0.02 -0.08 -0.01 -0.04 2.34 2.19 1fpwA8 ASP 47 H 0.06 0.20 0.04 -0.55 8.40 8.15 1fpwA8 ASP 47 HA 0.07 0.09 0.41 -0.75 4.63 4.45 1fpwA8 ASP 47 HB2 0.07 -0.03 0.16 -0.04 2.71 2.86 1fpwA8 ASP 47 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 1fpwA8 PHE 48 H 0.16 0.25 -0.21 -0.55 8.34 7.99 1fpwA8 PHE 48 HA 0.11 0.02 0.24 -0.75 4.62 4.23 1fpwA8 PHE 48 HB2 0.17 -0.02 -0.06 -0.04 3.15 3.20 1fpwA8 PHE 48 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 1fpwA8 PHE 48 HD2 0.31 -0.01 -0.32 -0.04 7.28 7.21 1fpwA8 PHE 48 HE2 0.04 0.00 -0.07 -0.04 7.38 7.31 1fpwA8 PHE 48 HZ -0.06 0.02 -0.14 -0.04 7.32 7.10 1fpwA8 VAL 49 H 0.29 0.40 -0.17 -0.55 8.24 8.22 1fpwA8 VAL 49 HA 0.34 -0.01 0.38 -0.75 4.13 4.09 1fpwA8 VAL 49 HB 0.11 -0.03 0.04 -0.04 2.12 2.20 1fpwA8 VAL 49 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1fpwA8 VAL 49 HG23 0.07 0.04 0.03 -0.04 0.95 1.05 1fpwA8 LYS 50 H 0.14 0.48 -0.17 -0.55 8.42 8.32 1fpwA8 LYS 50 HA 0.11 -0.04 0.33 -0.75 4.32 3.97 1fpwA8 LYS 50 HB2 0.07 0.04 0.14 -0.04 1.87 2.08 1fpwA8 LYS 50 HB3 0.09 0.02 0.21 -0.04 1.79 2.08 1fpwA8 LYS 50 HG2 0.06 -0.06 -0.04 -0.04 1.46 1.38 1fpwA8 LYS 50 HG3 0.08 0.01 -0.28 -0.04 1.46 1.23 1fpwA8 LYS 50 HD2 0.07 -0.02 0.09 -0.04 1.69 1.78 1fpwA8 LYS 50 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 1fpwA8 LYS 50 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1fpwA8 LYS 50 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1fpwA8 ILE 51 H 0.17 0.75 -0.34 -0.55 8.25 8.28 1fpwA8 ILE 51 HA 0.14 -0.01 0.38 -0.75 4.18 3.94 1fpwA8 ILE 51 HB 0.18 0.22 0.14 -0.04 1.89 2.40 1fpwA8 ILE 51 HG12 0.11 -0.05 -0.03 -0.04 1.49 1.49 1fpwA8 ILE 51 HG13 0.11 0.04 -0.01 -0.04 1.21 1.30 1fpwA8 ILE 51 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 1fpwA8 ILE 51 HD13 0.07 -0.05 -0.21 -0.04 0.88 0.65 1fpwA8 TYR 52 H 0.39 0.41 -0.04 -0.55 8.29 8.50 1fpwA8 TYR 52 HA 0.27 0.00 0.32 -0.75 4.56 4.40 1fpwA8 TYR 52 HB2 0.28 0.07 0.18 -0.04 3.06 3.54 1fpwA8 TYR 52 HB3 0.25 -0.02 -0.06 -0.04 2.98 3.12 1fpwA8 TYR 52 HD2 0.23 0.01 -0.07 -0.04 7.15 7.27 1fpwA8 TYR 52 HE2 0.13 0.00 -0.08 -0.04 6.85 6.87 1fpwA8 LYS 53 H 0.31 0.53 -0.15 -0.55 8.42 8.56 1fpwA8 LYS 53 HA 0.23 0.05 0.20 -0.75 4.32 4.05 1fpwA8 LYS 53 HB2 0.17 -0.06 0.00 -0.04 1.87 1.93 1fpwA8 LYS 53 HB3 0.12 0.12 -0.00 -0.04 1.79 1.98 1fpwA8 LYS 53 HG2 0.11 0.07 0.04 -0.04 1.46 1.64 1fpwA8 LYS 53 HG3 0.10 -0.08 0.02 -0.04 1.46 1.45 1fpwA8 LYS 53 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 1fpwA8 LYS 53 HD3 0.05 0.04 -0.27 -0.04 1.68 1.46 1fpwA8 LYS 53 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1fpwA8 LYS 53 HE3 0.02 0.04 0.06 -0.04 2.99 3.07 1fpwA8 GLN 54 H 0.15 0.43 -0.48 -0.55 8.47 8.02 1fpwA8 GLN 54 HA -0.01 -0.01 0.45 -0.75 4.36 4.03 1fpwA8 GLN 54 HB2 0.07 0.09 0.15 -0.04 2.15 2.42 1fpwA8 GLN 54 HB3 0.11 0.09 0.08 -0.04 2.02 2.26 1fpwA8 GLN 54 HG2 -0.06 -0.02 0.05 -0.04 2.40 2.33 1fpwA8 GLN 54 HG3 -0.02 -0.04 0.08 -0.04 2.39 2.37 1fpwA8 GLN 54 HE21 0.01 -0.00 0.00 -0.04 6.97 6.93 1fpwA8 GLN 54 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 1fpwA8 PHE 55 H 0.19 0.55 -0.27 -0.55 8.34 8.26 1fpwA8 PHE 55 HA -0.27 0.06 0.72 -0.75 4.62 4.39 1fpwA8 PHE 55 HB2 -0.13 0.08 0.10 -0.04 3.15 3.16 1fpwA8 PHE 55 HB3 -0.35 -0.04 -0.01 -0.04 3.06 2.62 1fpwA8 PHE 55 HD2 -0.33 0.02 -0.01 -0.04 7.28 6.91 1fpwA8 PHE 55 HE2 -0.12 -0.04 -0.01 -0.04 7.38 7.17 1fpwA8 PHE 55 HZ -0.10 -0.04 -0.00 -0.04 7.32 7.13 1fpwA8 PHE 56 H 0.13 0.34 -0.39 -0.55 8.34 7.87 1fpwA8 PHE 56 HA 0.18 0.07 0.66 -0.75 4.62 4.77 1fpwA8 PHE 56 HB2 0.16 0.01 -0.03 -0.04 3.15 3.25 1fpwA8 PHE 56 HB3 0.21 -0.07 0.12 -0.04 3.06 3.28 1fpwA8 PHE 56 HD2 0.10 -0.04 -0.09 -0.04 7.28 7.21 1fpwA8 PHE 56 HE2 -0.01 -0.06 -0.02 -0.04 7.38 7.25 1fpwA8 PHE 56 HZ 0.08 -0.06 -0.01 -0.04 7.32 7.30 1fpwA8 PRO 57 HA 0.00 0.16 0.52 -0.51 4.44 4.61 1fpwA8 PRO 57 HB2 -0.24 -0.03 -0.01 -0.04 2.28 1.96 1fpwA8 PRO 57 HB3 -0.11 0.01 0.14 -0.04 2.02 2.02 1fpwA8 PRO 57 HG2 -0.46 -0.04 0.03 -0.04 2.03 1.51 1fpwA8 PRO 57 HG3 -0.22 0.09 0.07 -0.04 2.03 1.93 1fpwA8 PRO 57 HD2 -0.49 0.05 -0.02 -0.04 3.68 3.19 1fpwA8 PRO 57 HD3 -0.19 0.19 -0.35 -0.04 3.65 3.25 1fpwA8 PHE 58 H -0.25 0.03 -0.49 -0.55 8.34 7.08 1fpwA8 PHE 58 HA 0.04 -0.05 0.34 -0.75 4.62 4.20 1fpwA8 PHE 58 HB2 0.12 0.09 -0.01 -0.04 3.15 3.31 1fpwA8 PHE 58 HB3 0.06 -0.01 0.12 -0.04 3.06 3.18 1fpwA8 PHE 58 HD2 0.15 0.01 0.04 -0.04 7.28 7.43 1fpwA8 PHE 58 HE2 -0.03 0.02 0.03 -0.04 7.38 7.36 1fpwA8 PHE 58 HZ -0.04 -0.02 0.01 -0.04 7.32 7.24 1fpwA8 GLY 59 H 0.17 0.12 -0.84 -0.55 8.43 7.34 1fpwA8 GLY 59 HA2 0.10 0.06 0.64 -0.51 4.01 4.30 1fpwA8 GLY 59 HA3 0.12 0.15 0.47 -0.51 4.01 4.24 1fpwA8 SER 60 H 0.10 0.46 0.17 -0.55 8.46 8.64 1fpwA8 SER 60 HA 0.10 0.21 0.88 -0.75 4.49 4.93 1fpwA8 SER 60 HB2 0.07 0.05 0.19 -0.04 3.95 4.22 1fpwA8 SER 60 HB3 0.07 -0.13 0.25 -0.04 3.93 4.07 1fpwA8 PRO 61 HA 0.16 0.11 0.36 -0.51 4.44 4.55 1fpwA8 PRO 61 HB2 0.41 -0.05 -0.03 -0.04 2.28 2.57 1fpwA8 PRO 61 HB3 0.21 0.07 0.07 -0.04 2.02 2.32 1fpwA8 PRO 61 HG2 0.36 0.05 -0.15 -0.04 2.03 2.25 1fpwA8 PRO 61 HG3 0.24 0.09 0.01 -0.04 2.03 2.33 1fpwA8 PRO 61 HD2 0.18 0.20 -0.07 -0.04 3.68 3.95 1fpwA8 PRO 61 HD3 0.17 0.10 -0.24 -0.04 3.65 3.64 1fpwA8 GLU 62 H 0.12 0.18 -1.49 -0.55 8.60 6.86 1fpwA8 GLU 62 HA 0.11 0.03 0.28 -0.75 4.29 3.96 1fpwA8 GLU 62 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 1fpwA8 GLU 62 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.96 1fpwA8 GLU 62 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.36 1fpwA8 GLU 62 HG3 0.10 -0.03 -0.05 -0.04 2.34 2.32 1fpwA8 ASP 63 H 0.08 0.29 -0.23 -0.55 8.40 7.99 1fpwA8 ASP 63 HA -0.09 0.08 0.47 -0.75 4.63 4.33 1fpwA8 ASP 63 HB2 0.05 0.07 0.11 -0.04 2.71 2.89 1fpwA8 ASP 63 HB3 0.14 0.01 0.07 -0.04 2.70 2.88 1fpwA8 PHE 64 H 0.23 0.16 -0.06 -0.55 8.34 8.11 1fpwA8 PHE 64 HA 0.10 0.04 0.33 -0.75 4.62 4.33 1fpwA8 PHE 64 HB2 0.03 0.04 0.07 -0.04 3.15 3.25 1fpwA8 PHE 64 HB3 -0.05 0.08 0.06 -0.04 3.06 3.10 1fpwA8 PHE 64 HD2 -0.13 -0.01 -0.10 -0.04 7.28 7.00 1fpwA8 PHE 64 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.29 1fpwA8 PHE 64 HZ 0.05 0.04 -0.05 -0.04 7.32 7.32 1fpwA8 ALA 65 H 0.05 0.52 -0.36 -0.55 8.40 8.06 1fpwA8 ALA 65 HA -0.24 0.03 0.37 -0.75 4.34 3.75 1fpwA8 ALA 65 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 1fpwA8 ASN 66 H -0.09 0.38 -0.28 -0.55 8.53 7.99 1fpwA8 ASN 66 HA -0.18 -0.04 0.49 -0.75 4.76 4.27 1fpwA8 ASN 66 HB2 -0.12 0.23 0.24 -0.04 2.88 3.18 1fpwA8 ASN 66 HB3 -0.26 0.01 0.06 -0.04 2.79 2.57 1fpwA8 ASN 66 HD21 -0.16 -0.02 0.15 -0.04 7.03 6.95 1fpwA8 ASN 66 HD22 -0.17 -0.02 0.02 -0.04 7.74 7.53 1fpwA8 HIS 67 H -0.17 0.72 -0.17 -0.55 8.41 8.24 1fpwA8 HIS 67 HA -0.16 0.02 0.38 -0.75 4.63 4.11 1fpwA8 HIS 67 HB2 -0.34 0.15 0.14 -0.04 3.26 3.18 1fpwA8 HIS 67 HB3 -0.33 0.01 -0.10 -0.04 3.20 2.74 1fpwA8 HIS 67 HD2 -0.02 -0.07 -0.35 -0.04 6.97 6.48 1fpwA8 HIS 67 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.57 1fpwA8 LEU 68 H -0.28 0.50 -0.15 -0.55 8.37 7.88 1fpwA8 LEU 68 HA -0.15 0.08 0.24 -0.75 4.35 3.75 1fpwA8 LEU 68 HB2 -0.27 0.09 0.10 -0.04 1.64 1.52 1fpwA8 LEU 68 HB3 -0.11 -0.06 -0.13 -0.04 1.64 1.31 1fpwA8 LEU 68 HG -0.46 -0.01 -0.02 -0.04 1.64 1.11 1fpwA8 LEU 68 HD13 -0.25 0.01 -0.10 -0.04 0.93 0.55 1fpwA8 LEU 68 HD23 0.25 0.00 -0.10 -0.04 0.89 1.00 1fpwA8 PHE 69 H -0.26 0.43 -0.24 -0.55 8.34 7.72 1fpwA8 PHE 69 HA -0.29 -0.08 0.30 -0.75 4.62 3.79 1fpwA8 PHE 69 HB2 -0.71 0.08 0.12 -0.04 3.15 2.61 1fpwA8 PHE 69 HB3 -0.28 0.13 0.06 -0.04 3.06 2.93 1fpwA8 PHE 69 HD2 -0.36 0.07 -0.21 -0.04 7.28 6.74 1fpwA8 PHE 69 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.22 1fpwA8 PHE 69 HZ 0.04 -0.03 -0.25 -0.04 7.32 7.04 1fpwA8 THR 70 H -0.00 0.42 -0.41 -0.55 8.28 7.74 1fpwA8 THR 70 HA 0.08 0.02 0.60 -0.75 4.39 4.33 1fpwA8 THR 70 HB -0.06 0.09 0.13 -0.04 4.32 4.44 1fpwA8 THR 70 HG23 -0.06 -0.01 0.04 -0.04 1.22 1.15 1fpwA8 VAL 71 H -0.07 0.60 -0.05 -0.55 8.24 8.17 1fpwA8 VAL 71 HA -0.14 0.13 0.64 -0.75 4.13 4.01 1fpwA8 VAL 71 HB -0.24 0.03 0.03 -0.04 2.12 1.90 1fpwA8 VAL 71 HG13 -0.16 0.04 -0.02 -0.04 0.97 0.79 1fpwA8 VAL 71 HG23 -0.24 -0.02 -0.10 -0.04 0.95 0.54 1fpwA8 PHE 72 H 0.02 0.13 -0.77 -0.55 8.34 7.17 1fpwA8 PHE 72 HA 0.01 0.13 0.78 -0.75 4.62 4.78 1fpwA8 PHE 72 HB2 -0.01 0.04 -0.16 -0.04 3.15 2.98 1fpwA8 PHE 72 HB3 -0.15 -0.08 -0.00 -0.04 3.06 2.79 1fpwA8 PHE 72 HD2 0.12 0.03 -0.31 -0.04 7.28 7.08 1fpwA8 PHE 72 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 1fpwA8 PHE 72 HZ -0.02 -0.07 -0.20 -0.04 7.32 6.99 1fpwA8 ASP 73 H 0.07 0.32 0.07 -0.55 8.40 8.31 1fpwA8 ASP 73 HA 0.14 -0.07 0.45 -0.75 4.63 4.39 1fpwA8 ASP 73 HB2 -0.33 0.04 0.14 -0.04 2.71 2.53 1fpwA8 ASP 73 HB3 -0.11 0.17 0.21 -0.04 2.70 2.93 1fpwA8 LYS 74 H -0.02 0.09 0.27 -0.55 8.42 8.21 1fpwA8 LYS 74 HA -0.02 0.20 0.41 -0.75 4.32 4.15 1fpwA8 LYS 74 HB2 -0.02 -0.10 0.09 -0.04 1.87 1.81 1fpwA8 LYS 74 HB3 -0.02 0.04 0.07 -0.04 1.79 1.83 1fpwA8 LYS 74 HG2 -0.10 0.14 0.07 -0.04 1.46 1.52 1fpwA8 LYS 74 HG3 -0.09 -0.07 0.21 -0.04 1.46 1.48 1fpwA8 LYS 74 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1fpwA8 LYS 74 HD3 -0.07 0.03 0.03 -0.04 1.68 1.63 1fpwA8 LYS 74 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1fpwA8 LYS 74 HE3 -0.05 0.02 0.04 -0.04 2.99 2.95 1fpwA8 ASP 75 H -0.00 -0.01 -0.02 -0.55 8.40 7.82 1fpwA8 ASP 75 HA -0.01 0.18 0.48 -0.75 4.63 4.52 1fpwA8 ASP 75 HB2 -0.05 -0.08 0.01 -0.04 2.71 2.54 1fpwA8 ASP 75 HB3 -0.01 0.07 0.11 -0.04 2.70 2.82 1fpwA8 ASN 76 H -0.03 -0.03 -0.59 -0.55 8.53 7.34 1fpwA8 ASN 76 HA 0.00 -0.02 0.23 -0.75 4.76 4.22 1fpwA8 ASN 76 HB2 0.01 -0.05 0.15 -0.04 2.88 2.95 1fpwA8 ASN 76 HB3 -0.00 0.23 -0.04 -0.04 2.79 2.94 1fpwA8 ASN 76 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.82 1fpwA8 ASN 76 HD22 -0.02 -0.10 -0.00 -0.04 7.74 7.57 1fpwA8 ASN 77 H -0.13 -0.11 -0.68 -0.55 8.53 7.07 1fpwA8 ASN 77 HA -0.14 0.16 0.43 -0.75 4.76 4.47 1fpwA8 ASN 77 HB2 -0.57 0.01 0.03 -0.04 2.88 2.30 1fpwA8 ASN 77 HB3 -0.21 0.04 0.07 -0.04 2.79 2.65 1fpwA8 ASN 77 HD21 -0.16 0.30 0.16 -0.04 7.03 7.29 1fpwA8 ASN 77 HD22 -0.15 -0.10 -0.03 -0.04 7.74 7.42 1fpwA8 GLY 78 H -0.22 0.03 -0.18 -0.55 8.43 7.51 1fpwA8 GLY 78 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1fpwA8 GLY 78 HA3 -0.06 0.19 0.69 -0.51 4.01 4.32 1fpwA8 PHE 79 H -0.96 0.13 0.06 -0.55 8.34 7.02 1fpwA8 PHE 79 HA 0.27 0.26 0.88 -0.75 4.62 5.28 1fpwA8 PHE 79 HB2 0.13 -0.06 -0.06 -0.04 3.15 3.12 1fpwA8 PHE 79 HB3 0.10 0.03 -0.14 -0.04 3.06 3.01 1fpwA8 PHE 79 HD2 0.07 0.00 -0.26 -0.04 7.28 7.06 1fpwA8 PHE 79 HE2 0.03 0.05 -0.07 -0.04 7.38 7.35 1fpwA8 PHE 79 HZ 0.03 0.05 -0.04 -0.04 7.32 7.31 1fpwA8 ILE 80 H 0.38 0.44 0.29 -0.55 8.25 8.80 1fpwA8 ILE 80 HA 0.31 0.14 0.84 -0.75 4.18 4.72 1fpwA8 ILE 80 HB 0.12 -0.03 -0.02 -0.04 1.89 1.91 1fpwA8 ILE 80 HG12 0.33 0.16 0.10 -0.04 1.49 2.04 1fpwA8 ILE 80 HG13 0.17 -0.05 -0.21 -0.04 1.21 1.08 1fpwA8 ILE 80 HG23 -0.05 0.05 -0.27 -0.04 0.93 0.63 1fpwA8 ILE 80 HD13 0.17 0.02 -0.15 -0.04 0.88 0.87 1fpwA8 HIS 81 H 0.89 0.13 0.13 -0.55 8.41 9.02 1fpwA8 HIS 81 HA 0.14 0.21 0.53 -0.75 4.63 4.76 1fpwA8 HIS 81 HB2 0.12 -0.06 0.05 -0.04 3.26 3.34 1fpwA8 HIS 81 HB3 0.13 0.26 0.07 -0.04 3.20 3.62 1fpwA8 HIS 81 HD2 0.06 0.04 -0.02 -0.04 6.97 7.01 1fpwA8 HIS 81 HE1 0.06 0.06 0.05 -0.04 7.75 7.88 1fpwA8 PHE 82 H 0.17 0.23 0.04 -0.55 8.34 8.22 1fpwA8 PHE 82 HA -0.46 0.10 0.30 -0.75 4.62 3.81 1fpwA8 PHE 82 HB2 -0.18 0.09 0.14 -0.04 3.15 3.17 1fpwA8 PHE 82 HB3 -0.16 -0.15 0.13 -0.04 3.06 2.84 1fpwA8 PHE 82 HD2 -1.01 -0.02 -0.05 -0.04 7.28 6.16 1fpwA8 PHE 82 HE2 -0.98 0.04 -0.04 -0.04 7.38 6.37 1fpwA8 PHE 82 HZ -1.79 -0.01 -0.33 -0.04 7.32 5.15 1fpwA8 GLU 83 H 0.01 0.14 -0.10 -0.55 8.60 8.09 1fpwA8 GLU 83 HA -0.18 0.01 0.27 -0.75 4.29 3.63 1fpwA8 GLU 83 HB2 -0.12 0.07 -0.06 -0.04 2.09 1.94 1fpwA8 GLU 83 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 1fpwA8 GLU 83 HG2 -0.15 -0.08 -0.06 -0.04 2.34 2.01 1fpwA8 GLU 83 HG3 -0.95 -0.04 -0.07 -0.04 2.34 1.24 1fpwA8 GLU 84 H -0.68 0.11 -0.42 -0.55 8.60 7.06 1fpwA8 GLU 84 HA -0.09 0.06 0.43 -0.75 4.29 3.94 1fpwA8 GLU 84 HB2 -0.19 -0.04 0.11 -0.04 2.09 1.92 1fpwA8 GLU 84 HB3 -0.13 0.07 0.11 -0.04 1.99 2.00 1fpwA8 GLU 84 HG2 0.02 0.05 -0.24 -0.04 2.34 2.12 1fpwA8 GLU 84 HG3 0.14 0.02 0.04 -0.04 2.34 2.51 1fpwA8 PHE 85 H -0.14 0.58 -0.11 -0.55 8.34 8.11 1fpwA8 PHE 85 HA -0.17 0.03 0.32 -0.75 4.62 4.05 1fpwA8 PHE 85 HB2 -0.21 -0.01 -0.11 -0.04 3.15 2.78 1fpwA8 PHE 85 HB3 -0.60 0.01 0.10 -0.04 3.06 2.53 1fpwA8 PHE 85 HD2 -0.40 -0.02 -0.08 -0.04 7.28 6.74 1fpwA8 PHE 85 HE2 -0.90 0.03 -0.10 -0.04 7.38 6.37 1fpwA8 PHE 85 HZ -0.30 0.07 -0.09 -0.04 7.32 6.96 1fpwA8 ILE 86 H -0.60 0.47 -0.06 -0.55 8.25 7.52 1fpwA8 ILE 86 HA -0.77 0.04 0.28 -0.75 4.18 2.98 1fpwA8 ILE 86 HB -0.38 -0.02 -0.12 -0.04 1.89 1.33 1fpwA8 ILE 86 HG12 -0.76 0.09 -0.22 -0.04 1.49 0.55 1fpwA8 ILE 86 HG13 -0.35 0.19 -0.02 -0.04 1.21 0.99 1fpwA8 ILE 86 HG23 -0.92 0.00 -0.06 -0.04 0.93 -0.09 1fpwA8 ILE 86 HD13 -0.23 -0.03 -0.11 -0.04 0.88 0.47 1fpwA8 THR 87 H -0.27 0.37 -0.58 -0.55 8.28 7.25 1fpwA8 THR 87 HA -0.06 -0.08 0.32 -0.75 4.39 3.82 1fpwA8 THR 87 HB 0.07 0.22 0.13 -0.04 4.32 4.69 1fpwA8 THR 87 HG23 0.18 -0.02 -0.05 -0.04 1.22 1.28 1fpwA8 VAL 88 H -0.40 0.45 -0.21 -0.55 8.24 7.53 1fpwA8 VAL 88 HA -0.35 0.04 0.37 -0.75 4.13 3.43 1fpwA8 VAL 88 HB -0.29 0.05 0.06 -0.04 2.12 1.90 1fpwA8 VAL 88 HG13 -0.23 -0.00 -0.16 -0.04 0.97 0.54 1fpwA8 VAL 88 HG23 -1.47 -0.03 0.01 -0.04 0.95 -0.58 1fpwA8 LEU 89 H -0.50 0.41 -0.17 -0.55 8.37 7.57 1fpwA8 LEU 89 HA -0.13 0.03 0.27 -0.75 4.35 3.76 1fpwA8 LEU 89 HB2 -0.77 -0.02 0.05 -0.04 1.64 0.86 1fpwA8 LEU 89 HB3 -0.32 -0.00 -0.09 -0.04 1.64 1.19 1fpwA8 LEU 89 HG -0.14 0.03 0.03 -0.04 1.64 1.52 1fpwA8 LEU 89 HD13 -0.59 -0.01 -0.08 -0.04 0.93 0.20 1fpwA8 LEU 89 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.53 1fpwA8 SER 90 H -0.12 0.37 -0.84 -0.55 8.46 7.32 1fpwA8 SER 90 HA 0.12 0.09 0.61 -0.75 4.49 4.55 1fpwA8 SER 90 HB2 0.11 -0.20 -0.01 -0.04 3.95 3.80 1fpwA8 SER 90 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 1fpwA8 THR 91 H -0.07 0.43 0.12 -0.55 8.28 8.21 1fpwA8 THR 91 HA -0.26 0.05 0.31 -0.75 4.39 3.73 1fpwA8 THR 91 HB -0.28 0.06 -0.00 -0.04 4.32 4.06 1fpwA8 THR 91 HG23 -1.32 -0.02 0.01 -0.04 1.22 -0.14 1fpwA8 THR 92 H -0.05 0.10 -1.16 -0.55 8.28 6.62 1fpwA8 THR 92 HA 0.14 0.02 0.45 -0.75 4.39 4.24 1fpwA8 THR 92 HB 0.08 0.09 -0.08 -0.04 4.32 4.37 1fpwA8 THR 92 HG23 0.34 -0.04 -0.12 -0.04 1.22 1.36 1fpwA8 SER 93 H -0.05 0.50 -0.17 -0.55 8.46 8.21 1fpwA8 SER 93 HA -0.02 0.03 0.84 -0.75 4.49 4.58 1fpwA8 SER 93 HB2 -0.17 -0.09 -0.02 -0.04 3.95 3.63 1fpwA8 SER 93 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1fpwA8 ARG 94 H -0.07 0.08 0.10 -0.55 8.46 8.02 1fpwA8 ARG 94 HA -0.07 -0.04 0.28 -0.75 4.34 3.76 1fpwA8 ARG 94 HB2 -0.48 0.21 -0.19 -0.04 1.90 1.39 1fpwA8 ARG 94 HB3 -0.17 -0.13 0.12 -0.04 1.80 1.58 1fpwA8 ARG 94 HG2 -0.21 -0.03 -0.21 -0.04 1.67 1.17 1fpwA8 ARG 94 HG3 -0.17 0.01 -0.05 -0.04 1.67 1.41 1fpwA8 ARG 94 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.15 1fpwA8 ARG 94 HD3 -0.06 -0.00 0.09 -0.04 3.22 3.21 1fpwA8 GLY 95 H -0.07 0.11 -0.01 -0.55 8.43 7.91 1fpwA8 GLY 95 HA2 -0.03 0.06 0.30 -0.51 4.01 3.84 1fpwA8 GLY 95 HA3 -0.07 0.18 0.72 -0.51 4.01 4.33 1fpwA8 THR 96 H 0.02 0.17 -0.12 -0.55 8.28 7.80 1fpwA8 THR 96 HA 0.06 -0.05 0.34 -0.75 4.39 3.99 1fpwA8 THR 96 HB 0.03 0.03 0.08 -0.04 4.32 4.42 1fpwA8 THR 96 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.17 1fpwA8 LEU 97 H 0.06 0.12 0.08 -0.55 8.37 8.08 1fpwA8 LEU 97 HA 0.03 0.18 0.50 -0.75 4.35 4.31 1fpwA8 LEU 97 HB2 0.02 0.31 -0.55 -0.04 1.64 1.37 1fpwA8 LEU 97 HB3 0.02 -0.22 -0.12 -0.04 1.64 1.28 1fpwA8 LEU 97 HG 0.02 -0.22 0.24 -0.04 1.64 1.64 1fpwA8 LEU 97 HD13 0.02 0.11 0.15 -0.04 0.93 1.16 1fpwA8 LEU 97 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 1fpwA8 GLU 98 H 0.02 0.26 0.16 -0.55 8.60 8.49 1fpwA8 GLU 98 HA 0.03 0.10 0.42 -0.75 4.29 4.08 1fpwA8 GLU 98 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1fpwA8 GLU 98 HB3 0.02 -0.04 0.16 -0.04 1.99 2.08 1fpwA8 GLU 98 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.11 1fpwA8 GLU 98 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1fpwA8 GLU 99 H 0.03 0.15 -0.09 -0.55 8.60 8.14 1fpwA8 GLU 99 HA 0.06 0.07 0.35 -0.75 4.29 4.02 1fpwA8 GLU 99 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1fpwA8 GLU 99 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 1fpwA8 GLU 99 HG2 0.02 -0.05 0.07 -0.04 2.34 2.33 1fpwA8 GLU 99 HG3 0.01 0.09 0.03 -0.04 2.34 2.42 1fpwA8 LYS 100 H 0.06 0.06 -0.48 -0.55 8.42 7.50 1fpwA8 LYS 100 HA 0.21 0.09 0.39 -0.75 4.32 4.26 1fpwA8 LYS 100 HB2 0.09 -0.08 0.12 -0.04 1.87 1.95 1fpwA8 LYS 100 HB3 0.17 0.02 -0.03 -0.04 1.79 1.91 1fpwA8 LYS 100 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.26 1fpwA8 LYS 100 HG3 -0.02 -0.08 -0.14 -0.04 1.46 1.18 1fpwA8 LYS 100 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.42 1fpwA8 LYS 100 HD3 -0.34 0.13 0.00 -0.04 1.68 1.44 1fpwA8 LYS 100 HE2 0.18 -0.08 -0.05 -0.04 2.99 3.00 1fpwA8 LYS 100 HE3 -0.12 0.35 -0.05 -0.04 2.99 3.13 1fpwA8 LEU 101 H 0.13 0.52 -0.16 -0.55 8.37 8.31 1fpwA8 LEU 101 HA 0.24 -0.03 0.35 -0.75 4.35 4.16 1fpwA8 LEU 101 HB2 0.06 0.03 0.23 -0.04 1.64 1.92 1fpwA8 LEU 101 HB3 0.06 -0.02 0.12 -0.04 1.64 1.76 1fpwA8 LEU 101 HG -0.08 0.03 0.00 -0.04 1.64 1.55 1fpwA8 LEU 101 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1fpwA8 LEU 101 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1fpwA8 SER 102 H 0.15 0.41 -0.12 -0.55 8.46 8.35 1fpwA8 SER 102 HA 0.21 -0.01 0.39 -0.75 4.49 4.32 1fpwA8 SER 102 HB2 0.07 -0.03 0.08 -0.04 3.95 4.04 1fpwA8 SER 102 HB3 0.14 0.13 0.07 -0.04 3.93 4.23 1fpwA8 TRP 103 H 0.34 0.39 -0.29 -0.55 7.97 7.87 1fpwA8 TRP 103 HA 0.06 0.02 0.39 -0.75 4.62 4.34 1fpwA8 TRP 103 HB2 0.05 0.05 0.11 -0.04 3.23 3.39 1fpwA8 TRP 103 HB3 0.08 0.07 0.18 -0.04 3.23 3.51 1fpwA8 TRP 103 HD1 -0.03 -0.02 0.01 -0.04 7.22 7.13 1fpwA8 TRP 103 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 1fpwA8 TRP 103 HE3 0.07 -0.01 -0.15 -0.04 7.59 7.46 1fpwA8 TRP 103 HZ2 0.16 -0.03 -0.12 -0.04 7.44 7.40 1fpwA8 TRP 103 HZ3 0.06 -0.02 -0.08 -0.04 7.13 7.05 1fpwA8 TRP 103 HH2 0.04 -0.00 -0.13 -0.04 7.19 7.05 1fpwA8 ALA 104 H 0.41 0.83 -0.10 -0.55 8.40 8.99 1fpwA8 ALA 104 HA -0.08 0.01 0.37 -0.75 4.34 3.89 1fpwA8 ALA 104 HB3 0.32 0.03 0.04 -0.04 1.41 1.76 1fpwA8 PHE 105 H 0.36 0.41 -0.27 -0.55 8.34 8.29 1fpwA8 PHE 105 HA -0.12 -0.03 0.28 -0.75 4.62 4.00 1fpwA8 PHE 105 HB2 0.35 -0.03 0.06 -0.04 3.15 3.49 1fpwA8 PHE 105 HB3 0.13 0.22 0.12 -0.04 3.06 3.49 1fpwA8 PHE 105 HD2 0.06 0.07 -0.21 -0.04 7.28 7.15 1fpwA8 PHE 105 HE2 0.02 0.01 -0.31 -0.04 7.38 7.05 1fpwA8 PHE 105 HZ 0.03 0.09 -0.14 -0.04 7.32 7.26 1fpwA8 GLU 106 H 0.06 0.44 -0.36 -0.55 8.60 8.19 1fpwA8 GLU 106 HA -0.09 -0.04 0.39 -0.75 4.29 3.80 1fpwA8 GLU 106 HB2 -0.13 0.09 0.20 -0.04 2.09 2.21 1fpwA8 GLU 106 HB3 -0.27 0.10 -0.03 -0.04 1.99 1.74 1fpwA8 GLU 106 HG2 0.13 -0.10 0.01 -0.04 2.34 2.34 1fpwA8 GLU 106 HG3 0.03 -0.04 0.00 -0.04 2.34 2.29 1fpwA8 LEU 107 H -0.48 0.46 -0.16 -0.55 8.37 7.65 1fpwA8 LEU 107 HA -0.46 0.10 0.32 -0.75 4.35 3.55 1fpwA8 LEU 107 HB2 -0.85 0.11 0.14 -0.04 1.64 0.99 1fpwA8 LEU 107 HB3 -0.65 -0.06 0.05 -0.04 1.64 0.94 1fpwA8 LEU 107 HG -0.66 0.06 -0.07 -0.04 1.64 0.92 1fpwA8 LEU 107 HD13 -0.61 -0.01 -0.08 -0.04 0.93 0.18 1fpwA8 LEU 107 HD23 -0.50 -0.03 -0.20 -0.04 0.89 0.13 1fpwA8 TYR 108 H -0.33 0.51 -0.06 -0.55 8.29 7.86 1fpwA8 TYR 108 HA -0.28 -0.02 0.24 -0.75 4.56 3.75 1fpwA8 TYR 108 HB2 -0.39 0.14 -0.01 -0.04 3.06 2.76 1fpwA8 TYR 108 HB3 -0.29 -0.14 -0.02 -0.04 2.98 2.49 1fpwA8 TYR 108 HD2 -0.21 0.02 -0.03 -0.04 7.15 6.89 1fpwA8 TYR 108 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.66 1fpwA8 ASP 109 H -0.31 0.26 -1.79 -0.55 8.40 6.01 1fpwA8 ASP 109 HA -0.21 -0.06 0.84 -0.75 4.63 4.45 1fpwA8 ASP 109 HB2 -0.61 0.17 -0.08 -0.04 2.71 2.15 1fpwA8 ASP 109 HB3 -0.27 0.10 0.07 -0.04 2.70 2.55 1fpwA8 LEU 110 H -0.15 0.17 -0.08 -0.55 8.37 7.77 1fpwA8 LEU 110 HA -0.14 0.15 0.34 -0.75 4.35 3.95 1fpwA8 LEU 110 HB2 -0.03 0.03 0.14 -0.04 1.64 1.73 1fpwA8 LEU 110 HB3 -0.08 -0.10 0.03 -0.04 1.64 1.46 1fpwA8 LEU 110 HG -0.08 -0.01 0.02 -0.04 1.64 1.54 1fpwA8 LEU 110 HD13 -0.03 0.02 0.08 -0.04 0.93 0.96 1fpwA8 LEU 110 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 1fpwA8 ASN 111 H -0.16 -0.14 -1.49 -0.55 8.53 6.19 1fpwA8 ASN 111 HA -0.25 0.19 0.81 -0.75 4.76 4.75 1fpwA8 ASN 111 HB2 -0.04 -0.04 0.05 -0.04 2.88 2.81 1fpwA8 ASN 111 HB3 -0.08 0.09 -0.06 -0.04 2.79 2.69 1fpwA8 ASN 111 HD21 -0.07 -0.07 0.13 -0.04 7.03 6.98 1fpwA8 ASN 111 HD22 -0.08 -0.06 0.25 -0.04 7.74 7.81 1fpwA8 HIS 112 H -0.60 0.28 0.03 -0.55 8.41 7.57 1fpwA8 HIS 112 HA -0.10 0.11 0.41 -0.75 4.63 4.30 1fpwA8 HIS 112 HB2 -0.06 -0.06 0.24 -0.04 3.26 3.35 1fpwA8 HIS 112 HB3 -0.07 0.13 0.15 -0.04 3.20 3.36 1fpwA8 HIS 112 HD2 -0.06 0.03 0.02 -0.04 6.97 6.92 1fpwA8 HIS 112 HE1 -0.05 -0.00 -0.02 -0.04 7.75 7.64 1fpwA8 ASP 113 H -0.03 0.82 -1.07 -0.55 8.40 7.57 1fpwA8 ASP 113 HA -0.18 0.10 0.35 -0.75 4.63 4.15 1fpwA8 ASP 113 HB2 -0.20 -0.02 0.22 -0.04 2.71 2.67 1fpwA8 ASP 113 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.64 1fpwA8 GLY 114 H -0.16 0.35 -1.42 -0.55 8.43 6.66 1fpwA8 GLY 114 HA2 -0.07 -0.03 0.30 -0.51 4.01 3.70 1fpwA8 GLY 114 HA3 -0.55 0.07 0.39 -0.51 4.01 3.41 1fpwA8 TYR 115 H -0.52 0.10 -1.27 -0.55 8.29 6.05 1fpwA8 TYR 115 HA 0.21 0.18 0.80 -0.75 4.56 5.00 1fpwA8 TYR 115 HB2 -0.10 -0.02 -0.13 -0.04 3.06 2.77 1fpwA8 TYR 115 HB3 0.19 -0.05 -0.25 -0.04 2.98 2.82 1fpwA8 TYR 115 HD2 -0.14 -0.01 -0.22 -0.04 7.15 6.74 1fpwA8 TYR 115 HE2 -0.06 -0.08 0.00 -0.04 6.85 6.66 1fpwA8 ILE 116 H 0.19 0.73 0.28 -0.55 8.25 8.90 1fpwA8 ILE 116 HA -0.07 0.12 0.58 -0.75 4.18 4.06 1fpwA8 ILE 116 HB -0.08 0.03 0.08 -0.04 1.89 1.89 1fpwA8 ILE 116 HG12 -0.29 0.13 -0.29 -0.04 1.49 1.00 1fpwA8 ILE 116 HG13 -0.54 -0.01 -0.17 -0.04 1.21 0.45 1fpwA8 ILE 116 HG23 -0.04 -0.08 -0.11 -0.04 0.93 0.66 1fpwA8 ILE 116 HD13 -0.65 0.06 -0.15 -0.04 0.88 0.10 1fpwA8 THR 117 H -0.02 0.20 0.27 -0.55 8.28 8.19 1fpwA8 THR 117 HA 0.24 0.22 0.87 -0.75 4.39 4.97 1fpwA8 THR 117 HB -0.42 0.01 0.15 -0.04 4.32 4.01 1fpwA8 THR 117 HG23 0.06 0.06 -0.22 -0.04 1.22 1.08 1fpwA8 PHE 118 H 0.30 0.30 0.19 -0.55 8.34 8.58 1fpwA8 PHE 118 HA 0.15 0.07 0.38 -0.75 4.62 4.47 1fpwA8 PHE 118 HB2 -0.23 0.05 0.06 -0.04 3.15 2.99 1fpwA8 PHE 118 HB3 -0.75 0.05 0.15 -0.04 3.06 2.46 1fpwA8 PHE 118 HD2 -0.10 0.04 -0.01 -0.04 7.28 7.17 1fpwA8 PHE 118 HE2 -0.01 0.08 0.04 -0.04 7.38 7.44 1fpwA8 PHE 118 HZ -0.01 0.05 0.02 -0.04 7.32 7.34 1fpwA8 ASP 119 H -1.01 -0.00 -0.65 -0.55 8.40 6.19 1fpwA8 ASP 119 HA -0.08 0.11 0.49 -0.75 4.63 4.40 1fpwA8 ASP 119 HB2 -0.36 -0.05 0.09 -0.04 2.71 2.36 1fpwA8 ASP 119 HB3 -0.16 0.07 -0.00 -0.04 2.70 2.57 1fpwA8 GLU 120 H -0.16 0.11 0.08 -0.55 8.60 8.08 1fpwA8 GLU 120 HA -0.04 0.06 0.46 -0.75 4.29 4.02 1fpwA8 GLU 120 HB2 -0.07 0.05 0.31 -0.04 2.09 2.34 1fpwA8 GLU 120 HB3 -0.09 -0.12 0.20 -0.04 1.99 1.94 1fpwA8 GLU 120 HG2 -0.09 0.05 0.09 -0.04 2.34 2.34 1fpwA8 GLU 120 HG3 -0.12 -0.11 0.18 -0.04 2.34 2.25 1fpwA8 MET 121 H 0.02 0.37 -0.19 -0.55 8.47 8.12 1fpwA8 MET 121 HA 0.14 0.09 0.47 -0.75 4.52 4.46 1fpwA8 MET 121 HB2 0.16 0.00 0.11 -0.04 2.15 2.38 1fpwA8 MET 121 HB3 0.08 0.02 -0.02 -0.04 2.03 2.07 1fpwA8 MET 121 HG2 0.03 0.01 -0.01 -0.04 2.63 2.62 1fpwA8 MET 121 HG3 0.08 -0.05 -0.08 -0.04 2.56 2.47 1fpwA8 MET 121 HE3 -0.36 0.01 -0.07 -0.04 2.10 1.64 1fpwA8 LEU 122 H 0.06 0.49 -0.09 -0.55 8.37 8.28 1fpwA8 LEU 122 HA 0.05 -0.02 0.32 -0.75 4.35 3.94 1fpwA8 LEU 122 HB2 0.07 0.13 0.21 -0.04 1.64 2.01 1fpwA8 LEU 122 HB3 0.04 0.10 0.11 -0.04 1.64 1.85 1fpwA8 LEU 122 HG 0.03 -0.06 0.02 -0.04 1.64 1.58 1fpwA8 LEU 122 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1fpwA8 LEU 122 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 1fpwA8 THR 123 H 0.03 0.37 -0.50 -0.55 8.28 7.64 1fpwA8 THR 123 HA 0.10 0.00 0.38 -0.75 4.39 4.11 1fpwA8 THR 123 HB 0.07 0.07 0.16 -0.04 4.32 4.59 1fpwA8 THR 123 HG23 0.22 -0.02 -0.03 -0.04 1.22 1.34 1fpwA8 ILE 124 H -0.10 0.47 0.05 -0.55 8.25 8.11 1fpwA8 ILE 124 HA -0.20 -0.02 0.39 -0.75 4.18 3.60 1fpwA8 ILE 124 HB -0.06 0.05 0.23 -0.04 1.89 2.06 1fpwA8 ILE 124 HG12 -0.67 -0.00 -0.16 -0.04 1.49 0.61 1fpwA8 ILE 124 HG13 -1.23 -0.07 -0.03 -0.04 1.21 -0.16 1fpwA8 ILE 124 HG23 -0.37 0.00 -0.16 -0.04 0.93 0.36 1fpwA8 ILE 124 HD13 -0.36 0.02 0.03 -0.04 0.88 0.53 1fpwA8 VAL 125 H 0.12 0.71 0.05 -0.55 8.24 8.57 1fpwA8 VAL 125 HA 0.18 0.13 0.40 -0.75 4.13 4.07 1fpwA8 VAL 125 HB 0.07 -0.01 0.01 -0.04 2.12 2.15 1fpwA8 VAL 125 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1fpwA8 VAL 125 HG23 0.13 0.02 -0.00 -0.04 0.95 1.06 1fpwA8 ALA 126 H 0.07 0.62 -0.28 -0.55 8.40 8.26 1fpwA8 ALA 126 HA 0.07 -0.09 0.42 -0.75 4.34 3.98 1fpwA8 ALA 126 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 1fpwA8 SER 127 H 0.12 0.49 -0.59 -0.55 8.46 7.93 1fpwA8 SER 127 HA 0.13 -0.02 0.58 -0.75 4.49 4.43 1fpwA8 SER 127 HB2 0.29 -0.32 0.10 -0.04 3.95 3.98 1fpwA8 SER 127 HB3 0.22 0.14 0.20 -0.04 3.93 4.46 1fpwA8 VAL 128 H 0.11 0.56 0.10 -0.55 8.24 8.46 1fpwA8 VAL 128 HA -0.13 -0.02 0.54 -0.75 4.13 3.76 1fpwA8 VAL 128 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 1fpwA8 VAL 128 HG13 0.19 0.03 0.05 -0.04 0.97 1.19 1fpwA8 VAL 128 HG23 -0.09 -0.04 0.01 -0.04 0.95 0.79 1fpwA8 TYR 129 H 0.20 0.25 -0.54 -0.55 8.29 7.65 1fpwA8 TYR 129 HA -0.02 0.16 0.72 -0.75 4.56 4.66 1fpwA8 TYR 129 HB2 0.02 0.14 0.11 -0.04 3.06 3.29 1fpwA8 TYR 129 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.88 1fpwA8 TYR 129 HD2 -0.00 0.07 -0.07 -0.04 7.15 7.10 1fpwA8 TYR 129 HE2 -0.06 0.16 -0.00 -0.04 6.85 6.91 1fpwA8 LYS 130 H 0.12 0.31 -0.16 -0.55 8.42 8.13 1fpwA8 LYS 130 HA 0.07 0.14 0.62 -0.75 4.32 4.40 1fpwA8 LYS 130 HB2 0.08 -0.09 0.22 -0.04 1.87 2.03 1fpwA8 LYS 130 HB3 0.09 0.01 0.16 -0.04 1.79 2.01 1fpwA8 LYS 130 HG2 0.09 0.20 0.26 -0.04 1.46 1.98 1fpwA8 LYS 130 HG3 0.09 -0.14 -0.15 -0.04 1.46 1.22 1fpwA8 LYS 130 HD2 0.08 -0.07 0.06 -0.04 1.69 1.72 1fpwA8 LYS 130 HD3 0.10 0.10 -0.09 -0.04 1.68 1.75 1fpwA8 LYS 130 HE2 0.09 -0.10 0.05 -0.04 2.99 2.99 1fpwA8 LYS 130 HE3 0.11 -0.07 0.07 -0.04 2.99 3.05 1fpwA8 MET 131 H -0.01 0.16 -0.67 -0.55 8.47 7.40 1fpwA8 MET 131 HA 0.07 0.03 0.80 -0.75 4.52 4.66 1fpwA8 MET 131 HB2 -0.09 -0.02 -0.05 -0.04 2.15 1.96 1fpwA8 MET 131 HB3 -0.02 -0.07 0.01 -0.04 2.03 1.91 1fpwA8 MET 131 HG2 -0.06 0.13 -0.02 -0.04 2.63 2.64 1fpwA8 MET 131 HG3 -0.10 -0.10 0.10 -0.04 2.56 2.42 1fpwA8 MET 131 HE3 -0.43 -0.01 -0.04 -0.04 2.10 1.58 1fpwA8 MET 132 H -0.08 0.14 0.06 -0.55 8.47 8.03 1fpwA8 MET 132 HA -0.03 0.12 0.70 -0.75 4.52 4.56 1fpwA8 MET 132 HB2 -0.12 -0.01 0.07 -0.04 2.15 2.05 1fpwA8 MET 132 HB3 -0.13 0.04 0.03 -0.04 2.03 1.93 1fpwA8 MET 132 HG2 -0.11 -0.05 0.01 -0.04 2.63 2.43 1fpwA8 MET 132 HG3 -0.14 0.01 0.07 -0.04 2.56 2.46 1fpwA8 MET 132 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.93 1fpwA8 GLY 133 H -0.07 0.05 0.08 -0.55 8.43 7.94 1fpwA8 GLY 133 HA2 -0.06 -0.09 0.37 -0.51 4.01 3.72 1fpwA8 GLY 133 HA3 -0.05 0.25 0.81 -0.51 4.01 4.52 1fpwA8 SER 134 H -0.02 0.19 0.15 -0.55 8.46 8.24 1fpwA8 SER 134 HA 0.03 0.20 0.60 -0.75 4.49 4.56 1fpwA8 SER 134 HB2 0.00 0.01 0.01 -0.04 3.95 3.92 1fpwA8 SER 134 HB3 0.04 -0.12 0.24 -0.04 3.93 4.05 1fpwA8 MET 135 H 0.02 0.22 0.18 -0.55 8.47 8.35 1fpwA8 MET 135 HA 0.01 0.03 0.38 -0.75 4.52 4.19 1fpwA8 MET 135 HB2 0.00 -0.04 -0.24 -0.04 2.15 1.83 1fpwA8 MET 135 HB3 0.00 0.11 0.10 -0.04 2.03 2.19 1fpwA8 MET 135 HG2 0.00 0.03 0.05 -0.04 2.63 2.67 1fpwA8 MET 135 HG3 0.00 -0.02 0.15 -0.04 2.56 2.65 1fpwA8 MET 135 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1fpwA8 VAL 136 H 0.02 -0.04 -1.01 -0.55 8.24 6.66 1fpwA8 VAL 136 HA 0.01 0.09 0.40 -0.75 4.13 3.88 1fpwA8 VAL 136 HB 0.02 0.06 0.01 -0.04 2.12 2.16 1fpwA8 VAL 136 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1fpwA8 VAL 136 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1fpwA8 THR 137 H 0.02 -0.05 -0.41 -0.55 8.28 7.29 1fpwA8 THR 137 HA 0.01 0.05 0.25 -0.75 4.39 3.95 1fpwA8 THR 137 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 1fpwA8 THR 137 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1fpwA8 LEU 138 H 0.01 0.26 -0.72 -0.55 8.37 7.37 1fpwA8 LEU 138 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1fpwA8 LEU 138 HB2 0.01 -0.03 0.16 -0.04 1.64 1.73 1fpwA8 LEU 138 HB3 0.01 0.01 0.24 -0.04 1.64 1.85 1fpwA8 LEU 138 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1fpwA8 LEU 138 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1fpwA8 LEU 138 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1fpwA8 ASN 139 H 0.01 0.03 0.08 -0.55 8.53 8.11 1fpwA8 ASN 139 HA 0.01 0.11 0.69 -0.75 4.76 4.82 1fpwA8 ASN 139 HB2 0.01 -0.03 0.08 -0.04 2.88 2.89 1fpwA8 ASN 139 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 1fpwA8 ASN 139 HD21 0.01 0.19 0.06 -0.04 7.03 7.24 1fpwA8 ASN 139 HD22 0.01 -0.07 0.07 -0.04 7.74 7.70 1fpwA8 GLU 140 H 0.01 0.11 0.16 -0.55 8.60 8.33 1fpwA8 GLU 140 HA 0.01 0.20 0.85 -0.75 4.29 4.60 1fpwA8 GLU 140 HB2 0.01 0.10 -0.03 -0.04 2.09 2.13 1fpwA8 GLU 140 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1fpwA8 GLU 140 HG2 0.01 0.05 -0.18 -0.04 2.34 2.17 1fpwA8 GLU 140 HG3 0.01 -0.15 0.13 -0.04 2.34 2.30 1fpwA8 ASP 141 H 0.01 0.13 0.12 -0.55 8.40 8.11 1fpwA8 ASP 141 HA 0.01 -0.02 0.28 -0.75 4.63 4.16 1fpwA8 ASP 141 HB2 0.01 -0.08 -0.24 -0.04 2.71 2.36 1fpwA8 ASP 141 HB3 0.01 0.19 0.25 -0.04 2.70 3.11 1fpwA8 GLU 142 H 0.02 0.02 -0.16 -0.55 8.60 7.93 1fpwA8 GLU 142 HA 0.02 0.09 0.27 -0.75 4.29 3.92 1fpwA8 GLU 142 HB2 0.03 0.07 0.06 -0.04 2.09 2.20 1fpwA8 GLU 142 HB3 0.04 -0.10 0.21 -0.04 1.99 2.10 1fpwA8 GLU 142 HG2 0.05 0.02 -0.18 -0.04 2.34 2.19 1fpwA8 GLU 142 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 1fpwA8 ALA 143 H 0.05 0.19 0.12 -0.55 8.40 8.21 1fpwA8 ALA 143 HA 0.02 0.17 0.56 -0.75 4.34 4.33 1fpwA8 ALA 143 HB3 0.05 -0.00 -0.13 -0.04 1.41 1.29 1fpwA8 THR 144 H -0.02 0.20 0.16 -0.55 8.28 8.06 1fpwA8 THR 144 HA -0.01 0.34 0.94 -0.75 4.39 4.91 1fpwA8 THR 144 HB -0.03 -0.19 0.10 -0.04 4.32 4.15 1fpwA8 THR 144 HG23 0.00 0.06 0.02 -0.04 1.22 1.25 1fpwA8 PRO 145 HA -0.62 0.09 0.28 -0.51 4.44 3.67 1fpwA8 PRO 145 HB2 -0.11 0.02 -0.12 -0.04 2.28 2.03 1fpwA8 PRO 145 HB3 -0.39 0.17 -0.04 -0.04 2.02 1.72 1fpwA8 PRO 145 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 1fpwA8 PRO 145 HG3 0.04 0.15 0.09 -0.04 2.03 2.27 1fpwA8 PRO 145 HD2 -0.02 0.10 0.23 -0.04 3.68 3.95 1fpwA8 PRO 145 HD3 0.00 0.26 0.13 -0.04 3.65 4.00 1fpwA8 GLU 146 H -0.08 -0.07 -1.29 -0.55 8.60 6.62 1fpwA8 GLU 146 HA -0.03 0.07 0.38 -0.75 4.29 3.97 1fpwA8 GLU 146 HB2 -0.02 0.03 0.04 -0.04 2.09 2.11 1fpwA8 GLU 146 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1fpwA8 GLU 146 HG2 -0.03 -0.00 -0.28 -0.04 2.34 2.00 1fpwA8 GLU 146 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1fpwA8 MET 147 H -0.06 0.46 0.03 -0.55 8.47 8.35 1fpwA8 MET 147 HA -0.02 0.05 0.41 -0.75 4.52 4.20 1fpwA8 MET 147 HB2 -0.02 0.02 0.15 -0.04 2.15 2.25 1fpwA8 MET 147 HB3 -0.05 0.02 0.15 -0.04 2.03 2.11 1fpwA8 MET 147 HG2 0.01 0.02 -0.20 -0.04 2.63 2.42 1fpwA8 MET 147 HG3 0.00 -0.05 -0.09 -0.04 2.56 2.38 1fpwA8 MET 147 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1fpwA8 ARG 148 H -0.11 0.18 -0.20 -0.55 8.46 7.78 1fpwA8 ARG 148 HA 0.04 0.02 0.33 -0.75 4.34 3.98 1fpwA8 ARG 148 HB2 -0.14 0.15 0.01 -0.04 1.90 1.87 1fpwA8 ARG 148 HB3 0.05 0.06 -0.01 -0.04 1.80 1.86 1fpwA8 ARG 148 HG2 -0.22 -0.11 0.00 -0.04 1.67 1.30 1fpwA8 ARG 148 HG3 -0.33 0.13 -0.05 -0.04 1.67 1.38 1fpwA8 ARG 148 HD2 0.14 0.01 -0.06 -0.04 3.22 3.27 1fpwA8 ARG 148 HD3 0.03 -0.08 -0.10 -0.04 3.22 3.02 1fpwA8 VAL 149 H -0.04 0.38 -0.53 -0.55 8.24 7.50 1fpwA8 VAL 149 HA 0.06 -0.00 0.38 -0.75 4.13 3.81 1fpwA8 VAL 149 HB -0.00 0.13 0.25 -0.04 2.12 2.45 1fpwA8 VAL 149 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1fpwA8 VAL 149 HG23 0.07 -0.03 -0.00 -0.04 0.95 0.95 1fpwA8 LYS 150 H 0.01 0.52 -0.17 -0.55 8.42 8.22 1fpwA8 LYS 150 HA 0.01 -0.03 0.44 -0.75 4.32 3.98 1fpwA8 LYS 150 HB2 -0.01 0.08 0.22 -0.04 1.87 2.11 1fpwA8 LYS 150 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1fpwA8 LYS 150 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.38 1fpwA8 LYS 150 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1fpwA8 LYS 150 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 1fpwA8 LYS 150 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1fpwA8 LYS 150 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1fpwA8 LYS 150 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1fpwA8 LYS 151 H 0.04 0.40 -0.13 -0.55 8.42 8.17 1fpwA8 LYS 151 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1fpwA8 LYS 151 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1fpwA8 LYS 151 HB3 0.07 0.09 0.11 -0.04 1.79 2.01 1fpwA8 LYS 151 HG2 0.03 0.01 -0.20 -0.04 1.46 1.25 1fpwA8 LYS 151 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 1fpwA8 LYS 151 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.65 1fpwA8 LYS 151 HD3 0.10 0.01 -0.05 -0.04 1.68 1.69 1fpwA8 LYS 151 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1fpwA8 LYS 151 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1fpwA8 ILE 152 H 0.06 0.90 -0.04 -0.55 8.25 8.63 1fpwA8 ILE 152 HA 0.01 0.01 0.35 -0.75 4.18 3.80 1fpwA8 ILE 152 HB 0.06 0.04 0.19 -0.04 1.89 2.14 1fpwA8 ILE 152 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1fpwA8 ILE 152 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 1fpwA8 ILE 152 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.62 1fpwA8 ILE 152 HD13 0.05 0.00 -0.16 -0.04 0.88 0.73 1fpwA8 PHE 153 H 0.20 0.71 -0.08 -0.55 8.34 8.62 1fpwA8 PHE 153 HA -0.01 -0.06 0.35 -0.75 4.62 4.14 1fpwA8 PHE 153 HB2 0.01 0.31 0.20 -0.04 3.15 3.63 1fpwA8 PHE 153 HB3 0.00 0.04 0.02 -0.04 3.06 3.08 1fpwA8 PHE 153 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 1fpwA8 PHE 153 HE2 0.08 -0.06 -0.15 -0.04 7.38 7.21 1fpwA8 PHE 153 HZ 0.17 0.01 -0.03 -0.04 7.32 7.42 1fpwA8 LYS 154 H 0.14 0.46 -0.37 -0.55 8.42 8.10 1fpwA8 LYS 154 HA 0.09 -0.11 0.33 -0.75 4.32 3.87 1fpwA8 LYS 154 HB2 0.06 0.07 0.17 -0.04 1.87 2.13 1fpwA8 LYS 154 HB3 0.04 0.15 0.09 -0.04 1.79 2.03 1fpwA8 LYS 154 HG2 0.03 0.02 -0.08 -0.04 1.46 1.39 1fpwA8 LYS 154 HG3 0.04 -0.07 0.05 -0.04 1.46 1.43 1fpwA8 LYS 154 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1fpwA8 LYS 154 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1fpwA8 LYS 154 HE2 0.02 0.05 -0.05 -0.04 2.99 2.96 1fpwA8 LYS 154 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1fpwA8 LEU 155 H 0.02 0.48 -0.23 -0.55 8.37 8.10 1fpwA8 LEU 155 HA 0.01 0.05 0.43 -0.75 4.35 4.08 1fpwA8 LEU 155 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 1fpwA8 LEU 155 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 1fpwA8 LEU 155 HG -0.00 0.00 0.00 -0.04 1.64 1.60 1fpwA8 LEU 155 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1fpwA8 LEU 155 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1fpwA8 MET 156 H -0.06 0.29 -0.57 -0.55 8.47 7.58 1fpwA8 MET 156 HA 0.01 0.10 0.76 -0.75 4.52 4.64 1fpwA8 MET 156 HB2 -0.38 -0.09 0.14 -0.04 2.15 1.78 1fpwA8 MET 156 HB3 -0.24 -0.11 -0.07 -0.04 2.03 1.56 1fpwA8 MET 156 HG2 -0.11 0.19 -0.21 -0.04 2.63 2.46 1fpwA8 MET 156 HG3 -0.27 -0.09 -0.17 -0.04 2.56 1.99 1fpwA8 MET 156 HE3 -0.69 -0.02 -0.09 -0.04 2.10 1.26 1fpwA8 ASP 157 H -0.26 0.75 0.20 -0.55 8.40 8.54 1fpwA8 ASP 157 HA -0.07 0.09 0.60 -0.75 4.63 4.50 1fpwA8 ASP 157 HB2 -0.48 -0.01 0.03 -0.04 2.71 2.21 1fpwA8 ASP 157 HB3 0.10 -0.01 0.16 -0.04 2.70 2.91 1fpwA8 LYS 158 H 0.10 0.06 0.06 -0.55 8.42 8.08 1fpwA8 LYS 158 HA 0.05 -0.03 0.33 -0.75 4.32 3.91 1fpwA8 LYS 158 HB2 0.03 -0.06 0.08 -0.04 1.87 1.87 1fpwA8 LYS 158 HB3 0.02 0.26 -0.58 -0.04 1.79 1.44 1fpwA8 LYS 158 HG2 0.01 0.11 -0.19 -0.04 1.46 1.35 1fpwA8 LYS 158 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 1fpwA8 LYS 158 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 1fpwA8 LYS 158 HD3 0.01 0.10 -0.08 -0.04 1.68 1.67 1fpwA8 LYS 158 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1fpwA8 LYS 158 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1fpwA8 ASN 159 H 0.03 -0.10 -1.27 -0.55 8.53 6.64 1fpwA8 ASN 159 HA 0.01 0.19 0.56 -0.75 4.76 4.76 1fpwA8 ASN 159 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 1fpwA8 ASN 159 HB3 0.02 0.13 -0.01 -0.04 2.79 2.89 1fpwA8 ASN 159 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 1fpwA8 ASN 159 HD22 0.01 -0.01 -0.23 -0.04 7.74 7.47 1fpwA8 GLU 160 H 0.04 -0.13 -0.23 -0.55 8.60 7.74 1fpwA8 GLU 160 HA 0.01 -0.14 0.32 -0.75 4.29 3.73 1fpwA8 GLU 160 HB2 0.00 0.07 -0.58 -0.04 2.09 1.54 1fpwA8 GLU 160 HB3 -0.01 0.11 0.33 -0.04 1.99 2.37 1fpwA8 GLU 160 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1fpwA8 GLU 160 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.20 1fpwA8 ASP 161 H -0.04 -0.09 0.09 -0.55 8.40 7.81 1fpwA8 ASP 161 HA -0.13 0.16 0.42 -0.75 4.63 4.33 1fpwA8 ASP 161 HB2 -0.13 -0.01 0.21 -0.04 2.71 2.74 1fpwA8 ASP 161 HB3 -0.05 0.21 -0.06 -0.04 2.70 2.77 1fpwA8 GLY 162 H -0.13 -0.05 0.12 -0.55 8.43 7.82 1fpwA8 GLY 162 HA2 -0.11 -0.00 0.43 -0.51 4.01 3.81 1fpwA8 GLY 162 HA3 -0.59 0.18 0.52 -0.51 4.01 3.62 1fpwA8 TYR 163 H -0.70 0.62 -0.75 -0.55 8.29 6.90 1fpwA8 TYR 163 HA 0.28 0.06 0.78 -0.75 4.56 4.93 1fpwA8 TYR 163 HB2 0.21 -0.01 -0.16 -0.04 3.06 3.06 1fpwA8 TYR 163 HB3 0.17 0.07 0.00 -0.04 2.98 3.18 1fpwA8 TYR 163 HD2 0.00 -0.02 -0.17 -0.04 7.15 6.92 1fpwA8 TYR 163 HE2 -0.11 -0.03 0.00 -0.04 6.85 6.67 1fpwA8 ILE 164 H 0.27 0.35 0.14 -0.55 8.25 8.46 1fpwA8 ILE 164 HA 0.14 0.15 0.88 -0.75 4.18 4.59 1fpwA8 ILE 164 HB -0.13 -0.07 -0.09 -0.04 1.89 1.56 1fpwA8 ILE 164 HG12 0.16 0.10 -0.28 -0.04 1.49 1.43 1fpwA8 ILE 164 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 1fpwA8 ILE 164 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.78 1fpwA8 ILE 164 HD13 -0.09 0.02 -0.36 -0.04 0.88 0.41 1fpwA8 THR 165 H 0.17 0.15 0.19 -0.55 8.28 8.24 1fpwA8 THR 165 HA 0.40 0.37 0.97 -0.75 4.39 5.37 1fpwA8 THR 165 HB 0.12 -0.11 0.08 -0.04 4.32 4.37 1fpwA8 THR 165 HG23 0.16 -0.04 0.17 -0.04 1.22 1.46 1fpwA8 LEU 166 H -0.21 0.35 0.18 -0.55 8.37 8.15 1fpwA8 LEU 166 HA -0.64 0.08 0.36 -0.75 4.35 3.40 1fpwA8 LEU 166 HB2 -1.96 0.10 0.11 -0.04 1.64 -0.15 1fpwA8 LEU 166 HB3 -0.50 -0.02 0.17 -0.04 1.64 1.25 1fpwA8 LEU 166 HG -0.25 -0.01 -0.36 -0.04 1.64 0.97 1fpwA8 LEU 166 HD13 -0.18 -0.02 -0.02 -0.04 0.93 0.67 1fpwA8 LEU 166 HD23 -0.22 0.02 -0.01 -0.04 0.89 0.64 1fpwA8 ASP 167 H -0.11 0.14 -0.12 -0.55 8.40 7.75 1fpwA8 ASP 167 HA -0.07 0.04 0.34 -0.75 4.63 4.18 1fpwA8 ASP 167 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1fpwA8 ASP 167 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 1fpwA8 GLU 168 H 0.03 0.13 -0.47 -0.55 8.60 7.75 1fpwA8 GLU 168 HA 0.01 0.07 0.48 -0.75 4.29 4.09 1fpwA8 GLU 168 HB2 0.09 0.03 0.16 -0.04 2.09 2.33 1fpwA8 GLU 168 HB3 0.04 0.16 0.13 -0.04 1.99 2.28 1fpwA8 GLU 168 HG2 0.04 0.02 0.03 -0.04 2.34 2.40 1fpwA8 GLU 168 HG3 0.08 -0.10 0.13 -0.04 2.34 2.40 1fpwA8 PHE 169 H 0.20 0.31 0.05 -0.55 8.34 8.34 1fpwA8 PHE 169 HA -0.00 0.12 0.50 -0.75 4.62 4.49 1fpwA8 PHE 169 HB2 0.08 -0.01 0.04 -0.04 3.15 3.22 1fpwA8 PHE 169 HB3 0.15 0.00 0.12 -0.04 3.06 3.29 1fpwA8 PHE 169 HD2 0.11 0.02 -0.01 -0.04 7.28 7.36 1fpwA8 PHE 169 HE2 0.10 0.06 -0.05 -0.04 7.38 7.44 1fpwA8 PHE 169 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 1fpwA8 ARG 170 H -0.07 1.03 -0.14 -0.55 8.46 8.73 1fpwA8 ARG 170 HA -0.47 -0.02 0.35 -0.75 4.34 3.44 1fpwA8 ARG 170 HB2 -0.14 0.06 -0.13 -0.04 1.90 1.65 1fpwA8 ARG 170 HB3 -0.12 0.02 0.07 -0.04 1.80 1.72 1fpwA8 ARG 170 HG2 -0.15 -0.04 -0.05 -0.04 1.67 1.39 1fpwA8 ARG 170 HG3 -0.11 -0.03 -0.07 -0.04 1.67 1.43 1fpwA8 ARG 170 HD2 -0.10 0.04 -0.19 -0.04 3.22 2.93 1fpwA8 ARG 170 HD3 -0.16 -0.03 -0.08 -0.04 3.22 2.91 1fpwA8 GLU 171 H -0.10 0.46 0.00 -0.55 8.60 8.42 1fpwA8 GLU 171 HA -0.08 -0.01 0.36 -0.75 4.29 3.80 1fpwA8 GLU 171 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 1fpwA8 GLU 171 HB3 -0.04 0.12 0.07 -0.04 1.99 2.10 1fpwA8 GLU 171 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1fpwA8 GLU 171 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1fpwA8 GLY 172 H -0.11 0.22 -0.72 -0.55 8.43 7.28 1fpwA8 GLY 172 HA2 -0.03 0.03 0.50 -0.51 4.01 3.99 1fpwA8 GLY 172 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 1fpwA8 SER 173 H -0.26 0.56 0.15 -0.55 8.46 8.37 1fpwA8 SER 173 HA -0.02 -0.13 0.35 -0.75 4.49 3.93 1fpwA8 SER 173 HB2 0.06 -0.17 0.08 -0.04 3.95 3.89 1fpwA8 SER 173 HB3 -0.82 0.24 0.19 -0.04 3.93 3.51 1fpwA8 LYS 174 H -0.21 0.44 -0.14 -0.55 8.42 7.95 1fpwA8 LYS 174 HA -0.06 -0.07 0.30 -0.75 4.32 3.74 1fpwA8 LYS 174 HB2 -0.13 0.12 0.08 -0.04 1.87 1.90 1fpwA8 LYS 174 HB3 -0.08 0.02 -0.01 -0.04 1.79 1.68 1fpwA8 LYS 174 HG2 -0.04 0.06 -0.01 -0.04 1.46 1.42 1fpwA8 LYS 174 HG3 -0.06 -0.10 0.02 -0.04 1.46 1.27 1fpwA8 LYS 174 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 1fpwA8 LYS 174 HD3 -0.06 -0.04 -0.06 -0.04 1.68 1.48 1fpwA8 LYS 174 HE2 -0.04 0.10 -0.15 -0.04 2.99 2.86 1fpwA8 LYS 174 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.82 1fpwA8 VAL 175 H -0.07 0.27 -0.37 -0.55 8.24 7.53 1fpwA8 VAL 175 HA -0.03 -0.08 0.43 -0.75 4.13 3.69 1fpwA8 VAL 175 HB -0.03 0.19 0.34 -0.04 2.12 2.57 1fpwA8 VAL 175 HG13 -0.02 -0.06 -0.07 -0.04 0.97 0.78 1fpwA8 VAL 175 HG23 -0.03 -0.07 0.10 -0.04 0.95 0.91 1fpwA8 ASP 176 H -0.03 0.36 0.08 -0.55 8.40 8.27 1fpwA8 ASP 176 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 1fpwA8 ASP 176 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1fpwA8 ASP 176 HB3 -0.01 0.17 0.08 -0.04 2.70 2.90 1fpwA8 PRO 177 HA -0.00 0.12 0.44 -0.51 4.44 4.49 1fpwA8 PRO 177 HB2 0.00 0.00 -0.00 -0.04 2.28 2.24 1fpwA8 PRO 177 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1fpwA8 PRO 177 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 1fpwA8 PRO 177 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1fpwA8 PRO 177 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1fpwA8 PRO 177 HD3 -0.01 0.15 0.19 -0.04 3.65 3.95 1fpwA8 SER 178 H 0.00 0.06 -0.27 -0.55 8.46 7.71 1fpwA8 SER 178 HA 0.03 0.10 0.32 -0.75 4.49 4.19 1fpwA8 SER 178 HB2 0.02 -0.01 -0.42 -0.04 3.95 3.49 1fpwA8 SER 178 HB3 0.04 -0.19 0.04 -0.04 3.93 3.77 1fpwA8 ILE 179 H 0.05 0.31 0.08 -0.55 8.25 8.14 1fpwA8 ILE 179 HA 0.03 0.15 0.66 -0.75 4.18 4.27 1fpwA8 ILE 179 HB 0.11 0.02 0.08 -0.04 1.89 2.07 1fpwA8 ILE 179 HG12 0.02 0.03 -0.01 -0.04 1.49 1.50 1fpwA8 ILE 179 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 1fpwA8 ILE 179 HG23 0.10 0.00 -0.12 -0.04 0.93 0.87 1fpwA8 ILE 179 HD13 0.03 0.05 -0.09 -0.04 0.88 0.83 1fpwA8 ILE 180 H 0.13 0.08 -0.10 -0.55 8.25 7.81 1fpwA8 ILE 180 HA 0.21 0.12 0.28 -0.75 4.18 4.03 1fpwA8 ILE 180 HB 0.13 -0.15 0.10 -0.04 1.89 1.93 1fpwA8 ILE 180 HG12 0.27 0.06 -0.01 -0.04 1.49 1.78 1fpwA8 ILE 180 HG13 0.23 -0.08 0.06 -0.04 1.21 1.38 1fpwA8 ILE 180 HG23 0.23 0.02 -0.14 -0.04 0.93 1.00 1fpwA8 ILE 180 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 1fpwA8 GLY 181 H 0.10 0.12 -0.11 -0.55 8.43 8.00 1fpwA8 GLY 181 HA2 0.11 0.06 0.30 -0.51 4.01 3.97 1fpwA8 GLY 181 HA3 0.08 0.07 0.24 -0.51 4.01 3.88 1fpwA8 ALA 182 H 0.07 0.06 -0.83 -0.55 8.40 7.15 1fpwA8 ALA 182 HA 0.12 0.04 0.51 -0.75 4.34 4.26 1fpwA8 ALA 182 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1fpwA8 LEU 183 H 0.06 0.49 0.13 -0.55 8.37 8.50 1fpwA8 LEU 183 HA 0.12 0.00 0.24 -0.75 4.35 3.95 1fpwA8 LEU 183 HB2 -0.05 -0.08 0.08 -0.04 1.64 1.55 1fpwA8 LEU 183 HB3 0.00 0.11 0.14 -0.04 1.64 1.85 1fpwA8 LEU 183 HG -0.16 -0.01 -0.23 -0.04 1.64 1.20 1fpwA8 LEU 183 HD13 -0.48 -0.03 -0.11 -0.04 0.93 0.27 1fpwA8 LEU 183 HD23 0.10 0.04 -0.16 -0.04 0.89 0.83 1fpwA8 ASN 184 H 0.15 0.01 -1.52 -0.55 8.53 6.63 1fpwA8 ASN 184 HA 0.28 0.04 0.53 -0.75 4.76 4.85 1fpwA8 ASN 184 HB2 0.14 0.04 0.07 -0.04 2.88 3.09 1fpwA8 ASN 184 HB3 0.13 -0.03 -0.02 -0.04 2.79 2.83 1fpwA8 ASN 184 HD21 0.17 -0.06 -0.19 -0.04 7.03 6.92 1fpwA8 ASN 184 HD22 0.24 -0.07 -0.15 -0.04 7.74 7.71 1fpwA8 LEU 185 H 0.11 0.30 0.17 -0.55 8.37 8.41 1fpwA8 LEU 185 HA 0.02 0.17 0.71 -0.75 4.35 4.50 1fpwA8 LEU 185 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.61 1fpwA8 LEU 185 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 1fpwA8 LEU 185 HG -0.03 -0.06 -0.19 -0.04 1.64 1.32 1fpwA8 LEU 185 HD13 -0.11 0.01 0.09 -0.04 0.93 0.88 1fpwA8 LEU 185 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1fpwA8 TYR 186 H 0.20 0.36 0.17 -0.55 8.29 8.47 1fpwA8 TYR 186 HA 0.03 -0.16 0.36 -0.75 4.56 4.04 1fpwA8 TYR 186 HB2 0.06 -0.20 0.09 -0.04 3.06 2.96 1fpwA8 TYR 186 HB3 0.09 0.06 -0.14 -0.04 2.98 2.94 1fpwA8 TYR 186 HD2 0.06 -0.05 -0.08 -0.04 7.15 7.05 1fpwA8 TYR 186 HE2 0.05 -0.08 -0.06 -0.04 6.85 6.72 1fpwA8 ASP 187 H -0.27 -0.02 0.13 -0.55 8.40 7.69 1fpwA8 ASP 187 HA -0.26 0.22 0.83 -0.75 4.63 4.67 1fpwA8 ASP 187 HB2 -0.24 -0.08 -0.01 -0.04 2.71 2.34 1fpwA8 ASP 187 HB3 -0.40 -0.14 0.14 -0.04 2.70 2.25 1fpwA8 GLY 188 H -0.19 0.22 0.06 -0.55 8.43 7.97 1fpwA8 GLY 188 HA2 -0.12 0.17 0.82 -0.51 4.01 4.36 1fpwA8 GLY 188 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 1fpwA8 LEU 189 H -0.06 0.29 -0.07 -0.55 8.37 7.98 1fpwA8 LEU 189 HA -0.04 0.18 0.66 -0.75 4.35 4.40 1fpwA8 LEU 189 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1fpwA8 LEU 189 HB3 -0.01 0.04 0.16 -0.04 1.64 1.79 1fpwA8 LEU 189 HG -0.08 -0.11 -0.30 -0.04 1.64 1.10 1fpwA8 LEU 189 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1fpwA8 LEU 189 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.77 1fpwA8 ILE 190 H -0.01 0.13 -0.72 -0.55 8.25 7.10 1fpwA8 ILE 190 HA 0.02 0.14 0.28 -0.75 4.18 3.86 1fpwA8 ILE 190 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1fpwA8 ILE 190 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.30 1fpwA8 ILE 190 HG13 0.00 0.07 -0.07 -0.04 1.21 1.18 1fpwA8 ILE 190 HG23 0.03 -0.00 -0.05 -0.04 0.93 0.87 1fpwA8 ILE 190 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85