============================================================================= 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 41.576 44.170 -52.802 -99.200 -91.000 PHE 22 1.000 37.701 43.849 -47.529 -99.200 -91.000 TRP 30 1.040 32.499 41.075 -41.968 -99.200 -91.000 TRP6 30 1.020 34.204 41.924 -43.304 -99.200 -91.000 HIS 31 0.900 24.700 47.338 -40.962 -99.200 -91.000 PHE 34 1.000 30.592 44.115 -35.012 -99.200 -91.000 PHE 48 1.000 41.213 43.169 -34.127 -99.200 -91.000 TYR 52 0.840 43.622 38.231 -37.602 -99.200 -91.000 PHE 55 1.000 40.725 34.064 -42.178 -99.200 -91.000 PHE 56 1.000 46.972 29.543 -39.944 -99.200 -91.000 PHE 58 1.000 47.145 23.036 -38.845 -99.200 -91.000 PHE 64 1.000 49.000 40.345 -37.698 -99.200 -91.000 HIS 67 0.900 52.697 42.966 -30.636 -99.200 -91.000 PHE 69 1.000 41.677 47.020 -29.219 -99.200 -91.000 PHE 72 1.000 43.651 50.352 -37.093 -99.200 -91.000 PHE 79 1.000 34.541 50.820 -25.446 -99.200 -91.000 HIS 81 0.900 33.106 53.124 -32.107 -99.200 -91.000 PHE 82 1.000 30.179 47.151 -39.635 -99.200 -91.000 PHE 85 1.000 36.448 43.817 -38.076 -99.200 -91.000 TRP 103 1.040 49.661 49.265 -39.605 -99.200 -91.000 TRP6 103 1.020 48.799 50.205 -37.669 -99.200 -91.000 PHE 105 1.000 58.993 53.411 -36.521 -99.200 -91.000 TYR 108 0.840 57.282 45.264 -37.303 -99.200 -91.000 HIS 112 0.900 51.614 54.695 -30.628 -99.200 -91.000 TYR 115 0.840 62.107 54.628 -27.697 -99.200 -91.000 PHE 118 1.000 67.533 42.522 -29.552 -99.200 -91.000 TYR 129 0.840 60.099 34.851 -39.593 -99.200 -91.000 PHE 153 1.000 68.190 47.612 -34.126 -99.200 -91.000 TYR 163 0.840 66.790 54.986 -27.888 -99.200 -91.000 PHE 169 1.000 60.875 51.275 -41.506 -99.200 -91.000 TYR 186 0.840 59.103 36.023 -46.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fpwA9 MET 1 HA -0.01 -0.04 0.12 -0.75 4.52 3.84 1fpwA9 GLY 2 H -0.01 0.16 -0.03 -0.55 8.43 8.01 1fpwA9 GLY 2 HA2 -0.01 0.08 0.33 -0.51 4.01 3.91 1fpwA9 GLY 2 HA3 -0.01 -0.02 0.40 -0.51 4.01 3.86 1fpwA9 ALA 3 H -0.01 0.10 0.09 -0.55 8.40 8.03 1fpwA9 ALA 3 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1fpwA9 ALA 3 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1fpwA9 LYS 4 H 0.00 0.06 0.21 -0.55 8.42 8.14 1fpwA9 LYS 4 HA 0.01 0.07 0.50 -0.75 4.32 4.15 1fpwA9 LYS 4 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1fpwA9 LYS 4 HB3 0.01 0.00 0.16 -0.04 1.79 1.92 1fpwA9 LYS 4 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 1fpwA9 LYS 4 HG3 0.01 -0.09 0.04 -0.04 1.46 1.38 1fpwA9 LYS 4 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1fpwA9 LYS 4 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1fpwA9 LYS 4 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1fpwA9 LYS 4 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1fpwA9 THR 5 H 0.01 0.13 0.04 -0.55 8.28 7.91 1fpwA9 THR 5 HA 0.04 0.08 0.61 -0.75 4.39 4.37 1fpwA9 THR 5 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 1fpwA9 THR 5 HG23 0.11 -0.03 0.01 -0.04 1.22 1.27 1fpwA9 SER 6 H 0.02 0.10 0.01 -0.55 8.46 8.04 1fpwA9 SER 6 HA 0.01 0.08 0.38 -0.75 4.49 4.21 1fpwA9 SER 6 HB2 0.02 0.02 0.14 -0.04 3.95 4.10 1fpwA9 SER 6 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 1fpwA9 LYS 7 H 0.02 0.08 0.15 -0.55 8.42 8.11 1fpwA9 LYS 7 HA 0.01 0.02 0.39 -0.75 4.32 4.00 1fpwA9 LYS 7 HB2 0.02 0.00 -0.01 -0.04 1.87 1.84 1fpwA9 LYS 7 HB3 0.01 -0.02 0.09 -0.04 1.79 1.84 1fpwA9 LYS 7 HG2 0.01 0.02 0.15 -0.04 1.46 1.61 1fpwA9 LYS 7 HG3 0.02 0.00 0.15 -0.04 1.46 1.59 1fpwA9 LYS 7 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1fpwA9 LYS 7 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1fpwA9 LYS 7 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1fpwA9 LYS 7 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1fpwA9 LEU 8 H 0.01 0.03 0.09 -0.55 8.37 7.96 1fpwA9 LEU 8 HA 0.01 0.10 0.59 -0.75 4.35 4.30 1fpwA9 LEU 8 HB2 -0.03 0.31 -0.37 -0.04 1.64 1.51 1fpwA9 LEU 8 HB3 -0.03 -0.16 0.13 -0.04 1.64 1.54 1fpwA9 LEU 8 HG -0.07 0.03 0.08 -0.04 1.64 1.64 1fpwA9 LEU 8 HD13 -0.53 0.02 -0.02 -0.04 0.93 0.36 1fpwA9 LEU 8 HD23 -0.01 -0.04 -0.18 -0.04 0.89 0.62 1fpwA9 SER 9 H 0.01 0.34 0.12 -0.55 8.46 8.38 1fpwA9 SER 9 HA 0.04 0.08 0.57 -0.75 4.49 4.43 1fpwA9 SER 9 HB2 0.04 0.03 0.24 -0.04 3.95 4.23 1fpwA9 SER 9 HB3 0.04 0.05 0.12 -0.04 3.93 4.09 1fpwA9 LYS 10 H 0.03 0.09 -0.92 -0.55 8.42 7.06 1fpwA9 LYS 10 HA 0.02 0.28 0.90 -0.75 4.32 4.77 1fpwA9 LYS 10 HB2 0.02 0.06 -0.08 -0.04 1.87 1.83 1fpwA9 LYS 10 HB3 0.02 -0.08 0.03 -0.04 1.79 1.71 1fpwA9 LYS 10 HG2 0.01 0.03 -0.13 -0.04 1.46 1.34 1fpwA9 LYS 10 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1fpwA9 LYS 10 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 1fpwA9 LYS 10 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1fpwA9 LYS 10 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1fpwA9 LYS 10 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1fpwA9 ASP 11 H 0.03 0.04 0.08 -0.55 8.40 8.01 1fpwA9 ASP 11 HA 0.02 0.21 0.53 -0.75 4.63 4.63 1fpwA9 ASP 11 HB2 0.02 -0.05 0.13 -0.04 2.71 2.77 1fpwA9 ASP 11 HB3 0.02 0.04 -0.03 -0.04 2.70 2.70 1fpwA9 ASP 12 H 0.04 0.15 0.04 -0.55 8.40 8.08 1fpwA9 ASP 12 HA 0.04 0.17 0.48 -0.75 4.63 4.56 1fpwA9 ASP 12 HB2 0.06 0.01 0.12 -0.04 2.71 2.86 1fpwA9 ASP 12 HB3 0.07 0.05 -0.09 -0.04 2.70 2.68 1fpwA9 LEU 13 H 0.05 -0.01 -0.39 -0.55 8.37 7.47 1fpwA9 LEU 13 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1fpwA9 LEU 13 HB2 0.04 0.03 -0.15 -0.04 1.64 1.52 1fpwA9 LEU 13 HB3 0.04 0.10 -0.09 -0.04 1.64 1.64 1fpwA9 LEU 13 HG 0.05 0.11 0.06 -0.04 1.64 1.82 1fpwA9 LEU 13 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1fpwA9 LEU 13 HD23 0.07 -0.05 -0.10 -0.04 0.89 0.78 1fpwA9 THR 14 H 0.03 0.24 -0.28 -0.55 8.28 7.72 1fpwA9 THR 14 HA 0.02 0.05 0.24 -0.75 4.39 3.95 1fpwA9 THR 14 HB 0.02 0.02 0.15 -0.04 4.32 4.47 1fpwA9 THR 14 HG23 0.02 -0.06 -0.08 -0.04 1.22 1.06 1fpwA9 CYS 15 H 0.03 0.12 -0.70 -0.55 8.50 7.39 1fpwA9 CYS 15 HA 0.02 0.01 0.35 -0.75 4.58 4.21 1fpwA9 CYS 15 HB2 0.02 0.07 0.15 -0.04 2.97 3.17 1fpwA9 CYS 15 HB3 0.03 0.03 0.16 -0.04 2.97 3.15 1fpwA9 LEU 16 H 0.03 0.34 -0.25 -0.55 8.37 7.94 1fpwA9 LEU 16 HA 0.03 0.13 0.75 -0.75 4.35 4.50 1fpwA9 LEU 16 HB2 0.05 0.07 0.22 -0.04 1.64 1.94 1fpwA9 LEU 16 HB3 0.05 -0.25 0.07 -0.04 1.64 1.47 1fpwA9 LEU 16 HG 0.03 0.06 -0.05 -0.04 1.64 1.64 1fpwA9 LEU 16 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.91 1fpwA9 LEU 16 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1fpwA9 LYS 17 H 0.04 0.04 0.05 -0.55 8.42 8.00 1fpwA9 LYS 17 HA 0.03 -0.04 0.30 -0.75 4.32 3.86 1fpwA9 LYS 17 HB2 0.03 0.16 -0.55 -0.04 1.87 1.46 1fpwA9 LYS 17 HB3 0.02 0.06 0.20 -0.04 1.79 2.03 1fpwA9 LYS 17 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 1fpwA9 LYS 17 HG3 0.03 -0.10 -0.05 -0.04 1.46 1.30 1fpwA9 LYS 17 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.54 1fpwA9 LYS 17 HD3 0.02 0.05 -0.05 -0.04 1.68 1.65 1fpwA9 LYS 17 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1fpwA9 LYS 17 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1fpwA9 GLN 18 H 0.03 0.77 -0.53 -0.55 8.47 8.19 1fpwA9 GLN 18 HA 0.02 0.09 0.39 -0.75 4.36 4.11 1fpwA9 GLN 18 HB2 0.02 0.10 0.12 -0.04 2.15 2.35 1fpwA9 GLN 18 HB3 0.02 -0.14 0.04 -0.04 2.02 1.90 1fpwA9 GLN 18 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 1fpwA9 GLN 18 HG3 0.02 0.02 -0.12 -0.04 2.39 2.26 1fpwA9 GLN 18 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 1fpwA9 GLN 18 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1fpwA9 SER 19 H 0.04 -0.05 -0.26 -0.55 8.46 7.64 1fpwA9 SER 19 HA 0.05 0.26 0.65 -0.75 4.49 4.70 1fpwA9 SER 19 HB2 0.05 -0.28 0.06 -0.04 3.95 3.74 1fpwA9 SER 19 HB3 0.04 0.09 -0.07 -0.04 3.93 3.95 1fpwA9 THR 20 H 0.07 0.01 -0.05 -0.55 8.28 7.75 1fpwA9 THR 20 HA 0.11 -0.02 0.27 -0.75 4.39 4.00 1fpwA9 THR 20 HB 0.07 -0.09 0.01 -0.04 4.32 4.27 1fpwA9 THR 20 HG23 0.05 0.02 -0.52 -0.04 1.22 0.72 1fpwA9 TYR 21 H 0.17 0.05 -0.13 -0.55 8.29 7.83 1fpwA9 TYR 21 HA -0.14 0.22 0.48 -0.75 4.56 4.36 1fpwA9 TYR 21 HB2 -0.11 -0.04 0.07 -0.04 3.06 2.94 1fpwA9 TYR 21 HB3 -0.38 -0.02 0.16 -0.04 2.98 2.70 1fpwA9 TYR 21 HD2 -0.25 -0.01 0.04 -0.04 7.15 6.89 1fpwA9 TYR 21 HE2 -0.09 -0.00 0.03 -0.04 6.85 6.74 1fpwA9 PHE 22 H 0.05 0.51 -0.96 -0.55 8.34 7.38 1fpwA9 PHE 22 HA -0.04 0.10 0.48 -0.75 4.62 4.41 1fpwA9 PHE 22 HB2 0.10 -0.10 -0.23 -0.04 3.15 2.87 1fpwA9 PHE 22 HB3 0.12 -0.10 0.08 -0.04 3.06 3.12 1fpwA9 PHE 22 HD2 0.05 -0.14 -0.09 -0.04 7.28 7.07 1fpwA9 PHE 22 HE2 0.07 -0.02 -0.07 -0.04 7.38 7.33 1fpwA9 PHE 22 HZ 0.16 0.03 -0.03 -0.04 7.32 7.44 1fpwA9 ASP 23 H -0.02 0.21 0.08 -0.55 8.40 8.13 1fpwA9 ASP 23 HA 0.04 0.13 0.41 -0.75 4.63 4.46 1fpwA9 ASP 23 HB2 -0.03 0.16 0.18 -0.04 2.71 2.98 1fpwA9 ASP 23 HB3 0.00 -0.09 0.07 -0.04 2.70 2.64 1fpwA9 ARG 24 H 0.05 0.24 0.20 -0.55 8.46 8.39 1fpwA9 ARG 24 HA 0.08 0.04 0.40 -0.75 4.34 4.12 1fpwA9 ARG 24 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 1fpwA9 ARG 24 HB3 0.04 0.02 0.16 -0.04 1.80 1.98 1fpwA9 ARG 24 HG2 0.05 0.00 0.11 -0.04 1.67 1.79 1fpwA9 ARG 24 HG3 0.05 -0.06 0.19 -0.04 1.67 1.81 1fpwA9 ARG 24 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1fpwA9 ARG 24 HD3 0.03 0.04 0.06 -0.04 3.22 3.31 1fpwA9 ARG 25 H 0.03 -0.05 -1.15 -0.55 8.46 6.73 1fpwA9 ARG 25 HA 0.01 0.14 0.53 -0.75 4.34 4.27 1fpwA9 ARG 25 HB2 -0.00 0.02 0.01 -0.04 1.90 1.88 1fpwA9 ARG 25 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 1fpwA9 ARG 25 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.48 1fpwA9 ARG 25 HG3 -0.02 -0.00 0.11 -0.04 1.67 1.72 1fpwA9 ARG 25 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1fpwA9 ARG 25 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1fpwA9 GLU 26 H 0.05 0.69 -0.11 -0.55 8.60 8.68 1fpwA9 GLU 26 HA -0.13 0.18 0.68 -0.75 4.29 4.27 1fpwA9 GLU 26 HB2 0.11 0.00 0.03 -0.04 2.09 2.19 1fpwA9 GLU 26 HB3 0.06 0.02 -0.03 -0.04 1.99 1.99 1fpwA9 GLU 26 HG2 -0.12 0.02 0.00 -0.04 2.34 2.21 1fpwA9 GLU 26 HG3 0.14 0.07 -0.00 -0.04 2.34 2.50 1fpwA9 ILE 27 H 0.13 0.35 -0.03 -0.55 8.25 8.15 1fpwA9 ILE 27 HA 0.52 0.06 0.34 -0.75 4.18 4.34 1fpwA9 ILE 27 HB 0.27 -0.03 -0.04 -0.04 1.89 2.05 1fpwA9 ILE 27 HG12 0.15 0.20 0.04 -0.04 1.49 1.84 1fpwA9 ILE 27 HG13 0.12 0.13 -0.01 -0.04 1.21 1.42 1fpwA9 ILE 27 HG23 0.27 0.03 -0.01 -0.04 0.93 1.18 1fpwA9 ILE 27 HD13 0.11 -0.00 0.01 -0.04 0.88 0.96 1fpwA9 GLN 28 H 0.10 0.18 -0.79 -0.55 8.47 7.41 1fpwA9 GLN 28 HA 0.17 0.04 0.46 -0.75 4.36 4.28 1fpwA9 GLN 28 HB2 0.03 -0.02 0.07 -0.04 2.15 2.20 1fpwA9 GLN 28 HB3 0.05 0.25 0.11 -0.04 2.02 2.38 1fpwA9 GLN 28 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1fpwA9 GLN 28 HG3 0.01 0.08 -0.15 -0.04 2.39 2.28 1fpwA9 GLN 28 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.81 1fpwA9 GLN 28 HE22 -0.00 0.04 -0.16 -0.04 7.69 7.53 1fpwA9 GLN 29 H 0.01 0.27 -0.32 -0.55 8.47 7.89 1fpwA9 GLN 29 HA 0.01 0.05 0.37 -0.75 4.36 4.04 1fpwA9 GLN 29 HB2 -0.19 0.12 0.27 -0.04 2.15 2.31 1fpwA9 GLN 29 HB3 -0.35 -0.02 -0.02 -0.04 2.02 1.59 1fpwA9 GLN 29 HG2 -0.07 0.01 0.07 -0.04 2.40 2.37 1fpwA9 GLN 29 HG3 -0.14 0.01 0.05 -0.04 2.39 2.26 1fpwA9 GLN 29 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.88 1fpwA9 GLN 29 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.51 1fpwA9 TRP 30 H 0.19 0.36 -0.27 -0.55 7.97 7.70 1fpwA9 TRP 30 HA 0.14 0.07 0.49 -0.75 4.62 4.56 1fpwA9 TRP 30 HB2 0.21 0.06 0.08 -0.04 3.23 3.54 1fpwA9 TRP 30 HB3 0.08 -0.04 -0.05 -0.04 3.23 3.17 1fpwA9 TRP 30 HD1 0.02 -0.04 -0.04 -0.04 7.22 7.12 1fpwA9 TRP 30 HE1 -0.02 0.06 -0.07 -0.04 10.20 10.13 1fpwA9 TRP 30 HE3 -0.04 -0.06 -0.09 -0.04 7.59 7.37 1fpwA9 TRP 30 HZ2 -0.12 0.06 -0.06 -0.04 7.44 7.29 1fpwA9 TRP 30 HZ3 -0.70 -0.03 -0.09 -0.04 7.13 6.26 1fpwA9 TRP 30 HH2 -0.61 0.05 -0.06 -0.04 7.19 6.53 1fpwA9 HIS 31 H 0.53 0.41 -0.34 -0.55 8.41 8.47 1fpwA9 HIS 31 HA 0.32 -0.04 0.36 -0.75 4.63 4.52 1fpwA9 HIS 31 HB2 0.03 0.04 0.23 -0.04 3.26 3.52 1fpwA9 HIS 31 HB3 0.07 0.10 0.21 -0.04 3.20 3.54 1fpwA9 HIS 31 HD2 -0.16 -0.06 -0.01 -0.04 6.97 6.70 1fpwA9 HIS 31 HE1 -0.05 0.05 -0.04 -0.04 7.75 7.66 1fpwA9 LYS 32 H 0.25 0.43 -0.14 -0.55 8.42 8.41 1fpwA9 LYS 32 HA 0.17 0.09 0.53 -0.75 4.32 4.35 1fpwA9 LYS 32 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 1fpwA9 LYS 32 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1fpwA9 LYS 32 HG2 0.09 0.14 0.11 -0.04 1.46 1.76 1fpwA9 LYS 32 HG3 0.09 0.12 -0.03 -0.04 1.46 1.60 1fpwA9 LYS 32 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1fpwA9 LYS 32 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1fpwA9 LYS 32 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1fpwA9 LYS 32 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1fpwA9 GLY 33 H 0.26 0.17 -0.49 -0.55 8.43 7.82 1fpwA9 GLY 33 HA2 0.13 0.09 0.57 -0.51 4.01 4.28 1fpwA9 GLY 33 HA3 0.22 0.08 0.35 -0.51 4.01 4.14 1fpwA9 PHE 34 H 0.43 1.05 0.18 -0.55 8.34 9.45 1fpwA9 PHE 34 HA -0.05 0.04 0.41 -0.75 4.62 4.27 1fpwA9 PHE 34 HB2 -0.27 -0.08 0.05 -0.04 3.15 2.81 1fpwA9 PHE 34 HB3 0.10 0.18 0.06 -0.04 3.06 3.36 1fpwA9 PHE 34 HD2 -0.25 0.01 -0.03 -0.04 7.28 6.97 1fpwA9 PHE 34 HE2 -0.16 -0.02 -0.17 -0.04 7.38 6.99 1fpwA9 PHE 34 HZ -0.18 -0.13 -0.50 -0.04 7.32 6.47 1fpwA9 LEU 35 H 0.12 0.39 -0.31 -0.55 8.37 8.01 1fpwA9 LEU 35 HA -0.44 0.17 0.33 -0.75 4.35 3.65 1fpwA9 LEU 35 HB2 0.07 0.21 0.17 -0.04 1.64 2.05 1fpwA9 LEU 35 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.45 1fpwA9 LEU 35 HG -0.18 -0.00 0.01 -0.04 1.64 1.42 1fpwA9 LEU 35 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 1fpwA9 LEU 35 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.87 1fpwA9 ARG 36 H 0.03 0.27 -0.51 -0.55 8.46 7.70 1fpwA9 ARG 36 HA -0.01 0.01 0.36 -0.75 4.34 3.94 1fpwA9 ARG 36 HB2 0.05 0.24 0.26 -0.04 1.90 2.41 1fpwA9 ARG 36 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 1fpwA9 ARG 36 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1fpwA9 ARG 36 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1fpwA9 ARG 36 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 1fpwA9 ARG 36 HD3 0.04 0.07 0.03 -0.04 3.22 3.31 1fpwA9 ASP 37 H 0.02 0.39 -0.24 -0.55 8.40 8.03 1fpwA9 ASP 37 HA 0.00 0.05 0.48 -0.75 4.63 4.41 1fpwA9 ASP 37 HB2 0.08 0.06 0.08 -0.04 2.71 2.89 1fpwA9 ASP 37 HB3 0.03 -0.07 0.05 -0.04 2.70 2.67 1fpwA9 CYS 38 H -0.14 0.23 -0.76 -0.55 8.50 7.28 1fpwA9 CYS 38 HA -0.09 0.15 0.74 -0.75 4.58 4.62 1fpwA9 CYS 38 HB2 -0.44 0.16 0.12 -0.04 2.97 2.77 1fpwA9 CYS 38 HB3 -0.20 -0.27 0.19 -0.04 2.97 2.65 1fpwA9 PRO 39 HA -0.11 0.12 0.41 -0.51 4.44 4.35 1fpwA9 PRO 39 HB2 -0.06 -0.03 0.03 -0.04 2.28 2.18 1fpwA9 PRO 39 HB3 -0.05 0.01 0.14 -0.04 2.02 2.07 1fpwA9 PRO 39 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.95 1fpwA9 PRO 39 HG3 -0.04 0.10 0.08 -0.04 2.03 2.12 1fpwA9 PRO 39 HD2 -0.07 0.02 0.10 -0.04 3.68 3.69 1fpwA9 PRO 39 HD3 -0.07 0.34 -0.23 -0.04 3.65 3.65 1fpwA9 SER 40 H -0.15 -0.06 -1.27 -0.55 8.46 6.43 1fpwA9 SER 40 HA -0.09 0.17 0.68 -0.75 4.49 4.51 1fpwA9 SER 40 HB2 -0.11 -0.06 -0.00 -0.04 3.95 3.74 1fpwA9 SER 40 HB3 -0.10 0.01 0.01 -0.04 3.93 3.81 1fpwA9 GLY 41 H -0.30 0.45 0.06 -0.55 8.43 8.09 1fpwA9 GLY 41 HA2 -0.40 0.02 0.27 -0.51 4.01 3.39 1fpwA9 GLY 41 HA3 -0.10 0.11 0.54 -0.51 4.01 4.05 1fpwA9 GLN 42 H -0.08 0.12 -0.08 -0.55 8.47 7.89 1fpwA9 GLN 42 HA 0.05 0.15 0.75 -0.75 4.36 4.55 1fpwA9 GLN 42 HB2 -0.09 -0.03 -0.07 -0.04 2.15 1.91 1fpwA9 GLN 42 HB3 -0.07 -0.03 -0.15 -0.04 2.02 1.74 1fpwA9 GLN 42 HG2 -0.09 0.04 -0.97 -0.04 2.40 1.34 1fpwA9 GLN 42 HG3 -0.17 0.00 -0.21 -0.04 2.39 1.97 1fpwA9 GLN 42 HE21 -0.05 0.06 -0.08 -0.04 6.97 6.86 1fpwA9 GLN 42 HE22 -0.16 -0.12 -0.02 -0.04 7.69 7.35 1fpwA9 LEU 43 H 0.08 0.55 0.17 -0.55 8.37 8.62 1fpwA9 LEU 43 HA 0.04 0.13 0.80 -0.75 4.35 4.57 1fpwA9 LEU 43 HB2 -0.53 0.00 -0.01 -0.04 1.64 1.06 1fpwA9 LEU 43 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.59 1fpwA9 LEU 43 HG -0.06 0.06 -0.16 -0.04 1.64 1.43 1fpwA9 LEU 43 HD13 -0.51 0.01 -0.07 -0.04 0.93 0.32 1fpwA9 LEU 43 HD23 -0.71 -0.01 -0.08 -0.04 0.89 0.05 1fpwA9 ALA 44 H 0.06 0.19 0.18 -0.55 8.40 8.28 1fpwA9 ALA 44 HA 0.23 0.22 0.75 -0.75 4.34 4.79 1fpwA9 ALA 44 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1fpwA9 ARG 45 H -0.09 0.30 0.19 -0.55 8.46 8.31 1fpwA9 ARG 45 HA -0.31 0.09 0.34 -0.75 4.34 3.69 1fpwA9 ARG 45 HB2 -1.16 0.10 0.14 -0.04 1.90 0.93 1fpwA9 ARG 45 HB3 -0.32 -0.08 0.17 -0.04 1.80 1.53 1fpwA9 ARG 45 HG2 -0.23 -0.01 -0.33 -0.04 1.67 1.06 1fpwA9 ARG 45 HG3 -0.52 0.04 -0.02 -0.04 1.67 1.13 1fpwA9 ARG 45 HD2 -0.24 0.02 -0.04 -0.04 3.22 2.92 1fpwA9 ARG 45 HD3 -0.49 0.05 -0.00 -0.04 3.22 2.73 1fpwA9 GLU 46 H -0.08 0.11 -0.12 -0.55 8.60 7.96 1fpwA9 GLU 46 HA -0.02 0.07 0.32 -0.75 4.29 3.91 1fpwA9 GLU 46 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 1fpwA9 GLU 46 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 1fpwA9 GLU 46 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 1fpwA9 GLU 46 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1fpwA9 ASP 47 H 0.02 0.03 -0.25 -0.55 8.40 7.65 1fpwA9 ASP 47 HA 0.02 0.04 0.35 -0.75 4.63 4.28 1fpwA9 ASP 47 HB2 0.02 -0.11 0.17 -0.04 2.71 2.75 1fpwA9 ASP 47 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.63 1fpwA9 PHE 48 H 0.16 0.55 -0.16 -0.55 8.34 8.33 1fpwA9 PHE 48 HA -0.01 -0.05 0.30 -0.75 4.62 4.11 1fpwA9 PHE 48 HB2 0.10 0.00 0.06 -0.04 3.15 3.28 1fpwA9 PHE 48 HB3 0.07 0.07 0.09 -0.04 3.06 3.24 1fpwA9 PHE 48 HD2 0.22 -0.01 -0.18 -0.04 7.28 7.27 1fpwA9 PHE 48 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.39 1fpwA9 PHE 48 HZ -0.09 0.00 -0.07 -0.04 7.32 7.12 1fpwA9 VAL 49 H 0.22 0.47 -0.22 -0.55 8.24 8.16 1fpwA9 VAL 49 HA 0.31 0.01 0.45 -0.75 4.13 4.15 1fpwA9 VAL 49 HB 0.08 0.07 0.12 -0.04 2.12 2.36 1fpwA9 VAL 49 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 1fpwA9 VAL 49 HG23 0.05 0.04 -0.05 -0.04 0.95 0.94 1fpwA9 LYS 50 H 0.09 0.56 0.06 -0.55 8.42 8.58 1fpwA9 LYS 50 HA 0.08 -0.03 0.35 -0.75 4.32 3.96 1fpwA9 LYS 50 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1fpwA9 LYS 50 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 1fpwA9 LYS 50 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1fpwA9 LYS 50 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1fpwA9 LYS 50 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1fpwA9 LYS 50 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1fpwA9 LYS 50 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1fpwA9 LYS 50 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1fpwA9 ILE 51 H 0.05 0.60 -0.49 -0.55 8.25 7.86 1fpwA9 ILE 51 HA 0.03 0.02 0.43 -0.75 4.18 3.91 1fpwA9 ILE 51 HB -0.11 0.24 0.12 -0.04 1.89 2.10 1fpwA9 ILE 51 HG12 -0.10 -0.01 -0.03 -0.04 1.49 1.31 1fpwA9 ILE 51 HG13 -0.10 -0.00 -0.08 -0.04 1.21 0.99 1fpwA9 ILE 51 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.50 1fpwA9 ILE 51 HD13 -0.44 -0.02 -0.09 -0.04 0.88 0.28 1fpwA9 TYR 52 H 0.21 0.44 0.06 -0.55 8.29 8.46 1fpwA9 TYR 52 HA 0.16 0.01 0.37 -0.75 4.56 4.35 1fpwA9 TYR 52 HB2 0.20 0.09 0.22 -0.04 3.06 3.53 1fpwA9 TYR 52 HB3 0.21 -0.03 -0.08 -0.04 2.98 3.03 1fpwA9 TYR 52 HD2 0.27 0.02 0.03 -0.04 7.15 7.42 1fpwA9 TYR 52 HE2 0.18 0.00 -0.04 -0.04 6.85 6.95 1fpwA9 LYS 53 H 0.24 0.65 -0.38 -0.55 8.42 8.38 1fpwA9 LYS 53 HA 0.22 0.02 0.26 -0.75 4.32 4.08 1fpwA9 LYS 53 HB2 0.13 0.14 0.10 -0.04 1.87 2.20 1fpwA9 LYS 53 HB3 0.11 -0.00 -0.07 -0.04 1.79 1.78 1fpwA9 LYS 53 HG2 0.15 -0.06 -0.09 -0.04 1.46 1.42 1fpwA9 LYS 53 HG3 0.10 -0.06 -0.08 -0.04 1.46 1.37 1fpwA9 LYS 53 HD2 0.12 0.05 -0.00 -0.04 1.69 1.81 1fpwA9 LYS 53 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 1fpwA9 LYS 53 HE2 0.07 0.02 -0.04 -0.04 2.99 2.99 1fpwA9 LYS 53 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 1fpwA9 GLN 54 H 0.14 0.47 -0.08 -0.55 8.47 8.45 1fpwA9 GLN 54 HA 0.09 -0.00 0.39 -0.75 4.36 4.08 1fpwA9 GLN 54 HB2 0.11 0.14 0.19 -0.04 2.15 2.55 1fpwA9 GLN 54 HB3 0.09 -0.04 0.01 -0.04 2.02 2.04 1fpwA9 GLN 54 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 1fpwA9 GLN 54 HG3 0.05 -0.03 0.08 -0.04 2.39 2.45 1fpwA9 GLN 54 HE21 0.05 -0.07 0.00 -0.04 6.97 6.91 1fpwA9 GLN 54 HE22 0.05 -0.10 0.06 -0.04 7.69 7.67 1fpwA9 PHE 55 H 0.30 0.26 -0.74 -0.55 8.34 7.62 1fpwA9 PHE 55 HA 0.10 0.01 0.55 -0.75 4.62 4.52 1fpwA9 PHE 55 HB2 0.03 0.00 0.05 -0.04 3.15 3.20 1fpwA9 PHE 55 HB3 0.20 0.12 0.07 -0.04 3.06 3.40 1fpwA9 PHE 55 HD2 0.13 0.01 -0.07 -0.04 7.28 7.31 1fpwA9 PHE 55 HE2 0.09 -0.03 0.00 -0.04 7.38 7.41 1fpwA9 PHE 55 HZ 0.09 -0.03 0.01 -0.04 7.32 7.35 1fpwA9 PHE 56 H 0.36 0.43 -0.22 -0.55 8.34 8.37 1fpwA9 PHE 56 HA 0.08 0.10 0.66 -0.75 4.62 4.72 1fpwA9 PHE 56 HB2 0.31 0.04 -0.21 -0.04 3.15 3.24 1fpwA9 PHE 56 HB3 0.23 -0.02 0.15 -0.04 3.06 3.37 1fpwA9 PHE 56 HD2 0.10 0.01 0.03 -0.04 7.28 7.38 1fpwA9 PHE 56 HE2 0.08 -0.00 -0.20 -0.04 7.38 7.22 1fpwA9 PHE 56 HZ 0.13 0.07 -0.10 -0.04 7.32 7.38 1fpwA9 PRO 57 HA 0.07 0.08 0.45 -0.51 4.44 4.53 1fpwA9 PRO 57 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1fpwA9 PRO 57 HB3 0.04 -0.02 0.10 -0.04 2.02 2.09 1fpwA9 PRO 57 HG2 -0.00 -0.03 0.00 -0.04 2.03 1.96 1fpwA9 PRO 57 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1fpwA9 PRO 57 HD2 -0.08 0.07 -0.04 -0.04 3.68 3.59 1fpwA9 PRO 57 HD3 0.07 0.21 -0.42 -0.04 3.65 3.46 1fpwA9 PHE 58 H -0.48 0.02 -1.12 -0.55 8.34 6.21 1fpwA9 PHE 58 HA -0.19 0.13 0.66 -0.75 4.62 4.47 1fpwA9 PHE 58 HB2 -0.79 -0.03 -0.01 -0.04 3.15 2.28 1fpwA9 PHE 58 HB3 -0.82 0.03 0.00 -0.04 3.06 2.23 1fpwA9 PHE 58 HD2 -0.11 0.01 -0.02 -0.04 7.28 7.12 1fpwA9 PHE 58 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.28 1fpwA9 PHE 58 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 1fpwA9 GLY 59 H 0.07 0.27 -0.39 -0.55 8.43 7.84 1fpwA9 GLY 59 HA2 0.14 0.10 0.51 -0.51 4.01 4.25 1fpwA9 GLY 59 HA3 0.43 0.01 0.26 -0.51 4.01 4.20 1fpwA9 SER 60 H 0.15 0.28 0.04 -0.55 8.46 8.38 1fpwA9 SER 60 HA 0.10 0.19 0.87 -0.75 4.49 4.89 1fpwA9 SER 60 HB2 0.06 0.06 0.20 -0.04 3.95 4.23 1fpwA9 SER 60 HB3 0.05 -0.12 0.23 -0.04 3.93 4.05 1fpwA9 PRO 61 HA 0.03 0.20 0.42 -0.51 4.44 4.58 1fpwA9 PRO 61 HB2 0.09 -0.06 -0.05 -0.04 2.28 2.22 1fpwA9 PRO 61 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1fpwA9 PRO 61 HG2 0.28 0.02 -0.22 -0.04 2.03 2.06 1fpwA9 PRO 61 HG3 0.36 0.14 -0.00 -0.04 2.03 2.48 1fpwA9 PRO 61 HD2 0.17 0.14 -0.06 -0.04 3.68 3.89 1fpwA9 PRO 61 HD3 0.27 0.07 -0.34 -0.04 3.65 3.60 1fpwA9 GLU 62 H 0.08 0.05 -1.08 -0.55 8.60 7.10 1fpwA9 GLU 62 HA 0.06 0.03 0.29 -0.75 4.29 3.91 1fpwA9 GLU 62 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 1fpwA9 GLU 62 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1fpwA9 GLU 62 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.22 1fpwA9 GLU 62 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1fpwA9 ASP 63 H 0.03 0.23 -0.01 -0.55 8.40 8.10 1fpwA9 ASP 63 HA -0.10 -0.02 0.34 -0.75 4.63 4.10 1fpwA9 ASP 63 HB2 0.09 0.07 0.12 -0.04 2.71 2.96 1fpwA9 ASP 63 HB3 0.12 0.04 0.03 -0.04 2.70 2.84 1fpwA9 PHE 64 H 0.16 0.15 -0.37 -0.55 8.34 7.73 1fpwA9 PHE 64 HA 0.01 0.02 0.32 -0.75 4.62 4.22 1fpwA9 PHE 64 HB2 -0.10 0.09 0.10 -0.04 3.15 3.20 1fpwA9 PHE 64 HB3 -0.25 0.04 0.17 -0.04 3.06 2.99 1fpwA9 PHE 64 HD2 -0.36 -0.03 -0.09 -0.04 7.28 6.77 1fpwA9 PHE 64 HE2 0.04 0.02 -0.07 -0.04 7.38 7.32 1fpwA9 PHE 64 HZ 0.09 0.05 -0.04 -0.04 7.32 7.38 1fpwA9 ALA 65 H 0.02 0.60 0.03 -0.55 8.40 8.50 1fpwA9 ALA 65 HA -0.13 -0.04 0.33 -0.75 4.34 3.74 1fpwA9 ALA 65 HB3 0.17 0.00 0.02 -0.04 1.41 1.55 1fpwA9 ASN 66 H -0.10 0.56 -0.50 -0.55 8.53 7.94 1fpwA9 ASN 66 HA -0.16 -0.07 0.40 -0.75 4.76 4.17 1fpwA9 ASN 66 HB2 -0.16 0.11 0.05 -0.04 2.88 2.84 1fpwA9 ASN 66 HB3 -0.38 0.01 0.08 -0.04 2.79 2.45 1fpwA9 ASN 66 HD21 -0.09 0.02 -0.09 -0.04 7.03 6.83 1fpwA9 ASN 66 HD22 -0.11 -0.04 -0.06 -0.04 7.74 7.49 1fpwA9 HIS 67 H -0.27 0.72 0.12 -0.55 8.41 8.44 1fpwA9 HIS 67 HA -0.12 -0.04 0.34 -0.75 4.63 4.06 1fpwA9 HIS 67 HB2 -0.20 0.12 0.14 -0.04 3.26 3.29 1fpwA9 HIS 67 HB3 -0.20 0.01 -0.06 -0.04 3.20 2.90 1fpwA9 HIS 67 HD2 -0.07 0.00 -0.19 -0.04 6.97 6.67 1fpwA9 HIS 67 HE1 -0.10 -0.08 -0.01 -0.04 7.75 7.52 1fpwA9 LEU 68 H -0.18 0.58 -0.24 -0.55 8.37 7.99 1fpwA9 LEU 68 HA 0.16 0.01 0.28 -0.75 4.35 4.04 1fpwA9 LEU 68 HB2 -0.30 0.09 0.10 -0.04 1.64 1.50 1fpwA9 LEU 68 HB3 -0.10 -0.08 -0.03 -0.04 1.64 1.39 1fpwA9 LEU 68 HG -0.46 0.03 -0.02 -0.04 1.64 1.15 1fpwA9 LEU 68 HD13 -0.69 -0.00 -0.22 -0.04 0.93 -0.03 1fpwA9 LEU 68 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 1fpwA9 PHE 69 H -0.26 0.43 -0.04 -0.55 8.34 7.92 1fpwA9 PHE 69 HA -0.20 -0.13 0.32 -0.75 4.62 3.85 1fpwA9 PHE 69 HB2 -0.66 0.05 0.16 -0.04 3.15 2.66 1fpwA9 PHE 69 HB3 -0.24 0.07 0.18 -0.04 3.06 3.02 1fpwA9 PHE 69 HD2 -0.11 0.10 -0.30 -0.04 7.28 6.92 1fpwA9 PHE 69 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 1fpwA9 PHE 69 HZ 0.03 0.06 -0.35 -0.04 7.32 7.02 1fpwA9 THR 70 H 0.15 0.43 -0.13 -0.55 8.28 8.18 1fpwA9 THR 70 HA 0.21 -0.09 0.32 -0.75 4.39 4.09 1fpwA9 THR 70 HB -0.00 0.13 0.14 -0.04 4.32 4.55 1fpwA9 THR 70 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1fpwA9 VAL 71 H 0.00 0.52 -0.06 -0.55 8.24 8.16 1fpwA9 VAL 71 HA -0.23 0.04 0.43 -0.75 4.13 3.62 1fpwA9 VAL 71 HB -0.12 0.02 0.03 -0.04 2.12 2.01 1fpwA9 VAL 71 HG13 -0.52 -0.02 -0.17 -0.04 0.97 0.21 1fpwA9 VAL 71 HG23 -0.25 0.08 0.01 -0.04 0.95 0.75 1fpwA9 PHE 72 H 0.22 0.74 -0.17 -0.55 8.34 8.58 1fpwA9 PHE 72 HA 0.20 -0.03 0.42 -0.75 4.62 4.46 1fpwA9 PHE 72 HB2 0.00 0.17 -0.09 -0.04 3.15 3.19 1fpwA9 PHE 72 HB3 -0.21 -0.23 0.12 -0.04 3.06 2.70 1fpwA9 PHE 72 HD2 -0.24 -0.00 -0.17 -0.04 7.28 6.82 1fpwA9 PHE 72 HE2 -0.44 -0.04 -0.07 -0.04 7.38 6.79 1fpwA9 PHE 72 HZ -0.31 -0.08 -0.19 -0.04 7.32 6.70 1fpwA9 ASP 73 H -0.08 0.28 0.06 -0.55 8.40 8.12 1fpwA9 ASP 73 HA 0.00 -0.17 0.36 -0.75 4.63 4.07 1fpwA9 ASP 73 HB2 -0.30 0.28 0.10 -0.04 2.71 2.74 1fpwA9 ASP 73 HB3 -0.13 -0.24 0.04 -0.04 2.70 2.33 1fpwA9 LYS 74 H 0.01 0.04 0.36 -0.55 8.42 8.28 1fpwA9 LYS 74 HA 0.05 0.27 0.64 -0.75 4.32 4.51 1fpwA9 LYS 74 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 1fpwA9 LYS 74 HB3 -0.01 -0.15 0.18 -0.04 1.79 1.77 1fpwA9 LYS 74 HG2 0.00 -0.07 -0.19 -0.04 1.46 1.16 1fpwA9 LYS 74 HG3 0.02 0.05 0.11 -0.04 1.46 1.60 1fpwA9 LYS 74 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 1fpwA9 LYS 74 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1fpwA9 LYS 74 HE2 0.09 0.09 0.07 -0.04 2.99 3.20 1fpwA9 LYS 74 HE3 0.06 0.02 0.05 -0.04 2.99 3.08 1fpwA9 ASP 75 H -0.01 -0.01 0.02 -0.55 8.40 7.85 1fpwA9 ASP 75 HA -0.01 0.14 0.40 -0.75 4.63 4.40 1fpwA9 ASP 75 HB2 -0.03 0.06 0.07 -0.04 2.71 2.76 1fpwA9 ASP 75 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 1fpwA9 ASN 76 H -0.01 0.12 -0.99 -0.55 8.53 7.10 1fpwA9 ASN 76 HA -0.00 0.04 0.21 -0.75 4.76 4.25 1fpwA9 ASN 76 HB2 -0.01 0.12 -0.13 -0.04 2.88 2.81 1fpwA9 ASN 76 HB3 0.00 -0.05 0.13 -0.04 2.79 2.83 1fpwA9 ASN 76 HD21 0.04 -0.07 0.04 -0.04 7.03 7.00 1fpwA9 ASN 76 HD22 0.06 0.07 0.05 -0.04 7.74 7.87 1fpwA9 ASN 77 H -0.10 -0.04 -0.29 -0.55 8.53 7.56 1fpwA9 ASN 77 HA -0.18 0.26 0.68 -0.75 4.76 4.77 1fpwA9 ASN 77 HB2 -0.39 -0.01 0.02 -0.04 2.88 2.46 1fpwA9 ASN 77 HB3 -0.09 0.06 -0.01 -0.04 2.79 2.71 1fpwA9 ASN 77 HD21 0.10 0.07 0.16 -0.04 7.03 7.32 1fpwA9 ASN 77 HD22 0.13 -0.06 0.01 -0.04 7.74 7.78 1fpwA9 GLY 78 H -0.16 0.03 -0.09 -0.55 8.43 7.66 1fpwA9 GLY 78 HA2 0.04 0.03 0.27 -0.51 4.01 3.83 1fpwA9 GLY 78 HA3 -0.30 0.24 0.75 -0.51 4.01 4.20 1fpwA9 PHE 79 H -0.74 0.11 -0.30 -0.55 8.34 6.85 1fpwA9 PHE 79 HA 0.25 0.20 0.82 -0.75 4.62 5.13 1fpwA9 PHE 79 HB2 -0.00 -0.00 -0.24 -0.04 3.15 2.86 1fpwA9 PHE 79 HB3 0.06 0.01 -0.18 -0.04 3.06 2.91 1fpwA9 PHE 79 HD2 0.07 0.05 -0.42 -0.04 7.28 6.94 1fpwA9 PHE 79 HE2 0.06 -0.00 -0.05 -0.04 7.38 7.35 1fpwA9 PHE 79 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 1fpwA9 ILE 80 H 0.26 0.64 0.23 -0.55 8.25 8.83 1fpwA9 ILE 80 HA 0.13 0.10 0.88 -0.75 4.18 4.54 1fpwA9 ILE 80 HB 0.10 0.04 0.09 -0.04 1.89 2.08 1fpwA9 ILE 80 HG12 -0.26 -0.01 -0.12 -0.04 1.49 1.06 1fpwA9 ILE 80 HG13 0.01 -0.01 -0.19 -0.04 1.21 0.98 1fpwA9 ILE 80 HG23 0.00 0.04 -0.23 -0.04 0.93 0.70 1fpwA9 ILE 80 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.76 1fpwA9 HIS 81 H 0.30 0.11 0.14 -0.55 8.41 8.41 1fpwA9 HIS 81 HA 0.15 0.29 0.71 -0.75 4.63 5.02 1fpwA9 HIS 81 HB2 0.08 -0.10 0.10 -0.04 3.26 3.31 1fpwA9 HIS 81 HB3 0.12 -0.01 0.09 -0.04 3.20 3.37 1fpwA9 HIS 81 HD2 0.10 0.01 0.04 -0.04 6.97 7.08 1fpwA9 HIS 81 HE1 0.18 0.05 -0.08 -0.04 7.75 7.85 1fpwA9 PHE 82 H 0.32 0.31 0.13 -0.55 8.34 8.55 1fpwA9 PHE 82 HA -0.00 0.10 0.30 -0.75 4.62 4.26 1fpwA9 PHE 82 HB2 0.10 0.13 0.17 -0.04 3.15 3.52 1fpwA9 PHE 82 HB3 0.06 -0.17 0.15 -0.04 3.06 3.05 1fpwA9 PHE 82 HD2 0.13 0.00 -0.15 -0.04 7.28 7.23 1fpwA9 PHE 82 HE2 0.20 0.07 -0.06 -0.04 7.38 7.54 1fpwA9 PHE 82 HZ 0.28 -0.05 -0.39 -0.04 7.32 7.12 1fpwA9 GLU 83 H 0.31 0.14 -0.08 -0.55 8.60 8.42 1fpwA9 GLU 83 HA 0.17 0.04 0.32 -0.75 4.29 4.07 1fpwA9 GLU 83 HB2 0.08 0.04 -0.02 -0.04 2.09 2.14 1fpwA9 GLU 83 HB3 0.12 0.03 0.11 -0.04 1.99 2.20 1fpwA9 GLU 83 HG2 0.16 -0.13 -0.05 -0.04 2.34 2.28 1fpwA9 GLU 83 HG3 0.07 0.09 0.00 -0.04 2.34 2.46 1fpwA9 GLU 84 H 0.10 0.03 -0.23 -0.55 8.60 7.95 1fpwA9 GLU 84 HA 0.02 0.02 0.32 -0.75 4.29 3.90 1fpwA9 GLU 84 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 1fpwA9 GLU 84 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 1fpwA9 GLU 84 HG2 -0.10 0.05 -0.09 -0.04 2.34 2.16 1fpwA9 GLU 84 HG3 0.15 0.02 0.05 -0.04 2.34 2.52 1fpwA9 PHE 85 H -0.01 0.68 -0.37 -0.55 8.34 8.08 1fpwA9 PHE 85 HA -0.36 0.03 0.39 -0.75 4.62 3.93 1fpwA9 PHE 85 HB2 -0.48 -0.03 -0.08 -0.04 3.15 2.51 1fpwA9 PHE 85 HB3 -0.59 0.17 0.12 -0.04 3.06 2.72 1fpwA9 PHE 85 HD2 -0.90 -0.02 -0.05 -0.04 7.28 6.26 1fpwA9 PHE 85 HE2 -1.43 0.02 -0.09 -0.04 7.38 5.85 1fpwA9 PHE 85 HZ -0.89 0.05 -0.10 -0.04 7.32 6.34 1fpwA9 ILE 86 H -0.39 0.44 0.06 -0.55 8.25 7.80 1fpwA9 ILE 86 HA -1.27 0.04 0.33 -0.75 4.18 2.53 1fpwA9 ILE 86 HB -0.28 -0.03 -0.04 -0.04 1.89 1.50 1fpwA9 ILE 86 HG12 -0.12 0.24 0.15 -0.04 1.49 1.71 1fpwA9 ILE 86 HG13 -0.08 0.09 0.01 -0.04 1.21 1.19 1fpwA9 ILE 86 HG23 -0.56 0.00 0.00 -0.04 0.93 0.33 1fpwA9 ILE 86 HD13 0.20 -0.04 -0.07 -0.04 0.88 0.93 1fpwA9 THR 87 H -0.28 0.40 -0.76 -0.55 8.28 7.09 1fpwA9 THR 87 HA -0.08 -0.05 0.37 -0.75 4.39 3.88 1fpwA9 THR 87 HB -0.09 0.21 0.10 -0.04 4.32 4.50 1fpwA9 THR 87 HG23 0.07 -0.03 -0.04 -0.04 1.22 1.18 1fpwA9 VAL 88 H -0.57 0.54 -0.04 -0.55 8.24 7.62 1fpwA9 VAL 88 HA -0.33 0.01 0.37 -0.75 4.13 3.43 1fpwA9 VAL 88 HB -0.33 0.06 0.03 -0.04 2.12 1.84 1fpwA9 VAL 88 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 1fpwA9 VAL 88 HG23 -1.33 -0.03 0.10 -0.04 0.95 -0.36 1fpwA9 LEU 89 H -0.56 0.32 -0.38 -0.55 8.37 7.19 1fpwA9 LEU 89 HA -0.17 0.07 0.33 -0.75 4.35 3.84 1fpwA9 LEU 89 HB2 -0.72 0.03 0.14 -0.04 1.64 1.04 1fpwA9 LEU 89 HB3 -0.25 -0.01 -0.09 -0.04 1.64 1.25 1fpwA9 LEU 89 HG -0.38 0.04 -0.01 -0.04 1.64 1.24 1fpwA9 LEU 89 HD13 -0.84 0.03 -0.12 -0.04 0.93 -0.04 1fpwA9 LEU 89 HD23 -1.04 -0.02 -0.07 -0.04 0.89 -0.29 1fpwA9 SER 90 H -0.11 0.43 -0.27 -0.55 8.46 7.97 1fpwA9 SER 90 HA 0.18 0.10 0.56 -0.75 4.49 4.58 1fpwA9 SER 90 HB2 0.15 -0.11 -0.05 -0.04 3.95 3.89 1fpwA9 SER 90 HB3 0.23 0.05 0.03 -0.04 3.93 4.20 1fpwA9 THR 91 H -0.05 0.73 0.06 -0.55 8.28 8.47 1fpwA9 THR 91 HA -0.06 -0.14 0.25 -0.75 4.39 3.68 1fpwA9 THR 91 HB -0.20 0.09 0.02 -0.04 4.32 4.18 1fpwA9 THR 91 HG23 -0.69 -0.02 -0.12 -0.04 1.22 0.34 1fpwA9 THR 92 H 0.02 0.31 -0.66 -0.55 8.28 7.39 1fpwA9 THR 92 HA 0.22 0.07 0.50 -0.75 4.39 4.43 1fpwA9 THR 92 HB 0.18 0.04 0.02 -0.04 4.32 4.52 1fpwA9 THR 92 HG23 0.22 0.02 -0.17 -0.04 1.22 1.25 1fpwA9 SER 93 H 0.07 0.19 -0.45 -0.55 8.46 7.72 1fpwA9 SER 93 HA 0.07 0.09 0.58 -0.75 4.49 4.48 1fpwA9 SER 93 HB2 0.08 -0.00 0.32 -0.04 3.95 4.31 1fpwA9 SER 93 HB3 0.03 -0.06 0.20 -0.04 3.93 4.06 1fpwA9 ARG 94 H -0.06 0.11 0.06 -0.55 8.46 8.02 1fpwA9 ARG 94 HA -0.04 0.08 0.52 -0.75 4.34 4.14 1fpwA9 ARG 94 HB2 -0.06 0.18 -0.19 -0.04 1.90 1.78 1fpwA9 ARG 94 HB3 -0.20 -0.06 0.04 -0.04 1.80 1.54 1fpwA9 ARG 94 HG2 -0.17 -0.02 -0.31 -0.04 1.67 1.13 1fpwA9 ARG 94 HG3 -0.06 0.02 -0.01 -0.04 1.67 1.58 1fpwA9 ARG 94 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 1fpwA9 ARG 94 HD3 -0.14 -0.04 -0.04 -0.04 3.22 2.96 1fpwA9 GLY 95 H -0.05 0.19 -0.01 -0.55 8.43 8.02 1fpwA9 GLY 95 HA2 -0.13 0.11 0.40 -0.51 4.01 3.88 1fpwA9 GLY 95 HA3 -0.07 -0.06 0.30 -0.51 4.01 3.67 1fpwA9 THR 96 H -0.01 0.12 -0.00 -0.55 8.28 7.84 1fpwA9 THR 96 HA 0.01 -0.01 0.31 -0.75 4.39 3.94 1fpwA9 THR 96 HB 0.02 -0.22 -0.09 -0.04 4.32 3.98 1fpwA9 THR 96 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.16 1fpwA9 LEU 97 H 0.01 -0.02 0.15 -0.55 8.37 7.96 1fpwA9 LEU 97 HA 0.01 0.33 0.80 -0.75 4.35 4.73 1fpwA9 LEU 97 HB2 0.01 -0.27 0.27 -0.04 1.64 1.61 1fpwA9 LEU 97 HB3 0.01 0.11 0.08 -0.04 1.64 1.80 1fpwA9 LEU 97 HG 0.01 -0.12 0.05 -0.04 1.64 1.54 1fpwA9 LEU 97 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1fpwA9 LEU 97 HD23 0.00 0.08 -0.05 -0.04 0.89 0.88 1fpwA9 GLU 98 H 0.02 0.09 0.19 -0.55 8.60 8.35 1fpwA9 GLU 98 HA 0.03 0.26 0.74 -0.75 4.29 4.56 1fpwA9 GLU 98 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 1fpwA9 GLU 98 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1fpwA9 GLU 98 HG2 0.04 -0.06 -0.22 -0.04 2.34 2.05 1fpwA9 GLU 98 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 1fpwA9 GLU 99 H 0.03 -0.00 0.04 -0.55 8.60 8.12 1fpwA9 GLU 99 HA 0.08 0.09 0.30 -0.75 4.29 4.00 1fpwA9 GLU 99 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1fpwA9 GLU 99 HB3 0.02 0.04 -0.09 -0.04 1.99 1.92 1fpwA9 GLU 99 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 1fpwA9 GLU 99 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 1fpwA9 LYS 100 H 0.07 -0.00 -0.90 -0.55 8.42 7.03 1fpwA9 LYS 100 HA 0.17 0.14 0.25 -0.75 4.32 4.13 1fpwA9 LYS 100 HB2 0.06 0.01 -0.18 -0.04 1.87 1.72 1fpwA9 LYS 100 HB3 0.07 -0.05 -0.02 -0.04 1.79 1.76 1fpwA9 LYS 100 HG2 0.06 0.03 -0.08 -0.04 1.46 1.43 1fpwA9 LYS 100 HG3 0.13 0.02 -0.16 -0.04 1.46 1.41 1fpwA9 LYS 100 HD2 0.12 0.13 -0.03 -0.04 1.69 1.87 1fpwA9 LYS 100 HD3 0.05 -0.19 -0.10 -0.04 1.68 1.40 1fpwA9 LYS 100 HE2 0.04 0.05 -0.21 -0.04 2.99 2.84 1fpwA9 LYS 100 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 1fpwA9 LEU 101 H 0.09 0.19 -0.12 -0.55 8.37 7.99 1fpwA9 LEU 101 HA 0.14 0.09 0.36 -0.75 4.35 4.19 1fpwA9 LEU 101 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 1fpwA9 LEU 101 HB3 0.08 -0.02 0.10 -0.04 1.64 1.76 1fpwA9 LEU 101 HG 0.24 -0.01 -0.02 -0.04 1.64 1.81 1fpwA9 LEU 101 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.73 1fpwA9 LEU 101 HD23 0.11 -0.01 -0.29 -0.04 0.89 0.66 1fpwA9 SER 102 H 0.12 0.39 -0.16 -0.55 8.46 8.26 1fpwA9 SER 102 HA 0.13 -0.01 0.32 -0.75 4.49 4.18 1fpwA9 SER 102 HB2 0.14 0.04 -0.03 -0.04 3.95 4.06 1fpwA9 SER 102 HB3 0.09 -0.02 0.02 -0.04 3.93 3.98 1fpwA9 TRP 103 H 0.28 0.67 -0.38 -0.55 7.97 7.99 1fpwA9 TRP 103 HA -0.01 -0.04 0.44 -0.75 4.62 4.26 1fpwA9 TRP 103 HB2 -0.02 -0.13 0.04 -0.04 3.23 3.07 1fpwA9 TRP 103 HB3 0.02 0.20 0.13 -0.04 3.23 3.54 1fpwA9 TRP 103 HD1 0.05 0.11 -0.20 -0.04 7.22 7.14 1fpwA9 TRP 103 HE1 0.05 0.03 -0.16 -0.04 10.20 10.08 1fpwA9 TRP 103 HE3 -0.13 -0.03 -0.01 -0.04 7.59 7.39 1fpwA9 TRP 103 HZ2 0.07 -0.00 -0.08 -0.04 7.44 7.39 1fpwA9 TRP 103 HZ3 -0.31 0.09 -0.09 -0.04 7.13 6.79 1fpwA9 TRP 103 HH2 -0.15 0.08 -0.33 -0.04 7.19 6.75 1fpwA9 ALA 104 H 0.13 0.55 -0.14 -0.55 8.40 8.38 1fpwA9 ALA 104 HA -0.21 0.03 0.33 -0.75 4.34 3.74 1fpwA9 ALA 104 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1fpwA9 PHE 105 H -0.04 0.44 -0.16 -0.55 8.34 8.02 1fpwA9 PHE 105 HA -0.61 0.01 0.29 -0.75 4.62 3.57 1fpwA9 PHE 105 HB2 -0.73 0.00 -0.00 -0.04 3.15 2.38 1fpwA9 PHE 105 HB3 -0.17 0.07 0.08 -0.04 3.06 3.00 1fpwA9 PHE 105 HD2 -0.43 0.06 -0.19 -0.04 7.28 6.68 1fpwA9 PHE 105 HE2 -0.06 -0.03 -0.26 -0.04 7.38 6.99 1fpwA9 PHE 105 HZ -0.00 0.16 -0.08 -0.04 7.32 7.35 1fpwA9 GLU 106 H 0.02 0.41 -0.16 -0.55 8.60 8.33 1fpwA9 GLU 106 HA -0.16 -0.08 0.28 -0.75 4.29 3.57 1fpwA9 GLU 106 HB2 -0.05 0.22 0.19 -0.04 2.09 2.41 1fpwA9 GLU 106 HB3 -0.48 0.03 0.07 -0.04 1.99 1.57 1fpwA9 GLU 106 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 1fpwA9 GLU 106 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1fpwA9 LEU 107 H -0.98 0.50 -0.13 -0.55 8.37 7.22 1fpwA9 LEU 107 HA -0.64 0.01 0.23 -0.75 4.35 3.19 1fpwA9 LEU 107 HB2 -1.77 0.08 0.05 -0.04 1.64 -0.04 1fpwA9 LEU 107 HB3 -0.48 0.07 0.02 -0.04 1.64 1.21 1fpwA9 LEU 107 HG -0.34 0.02 -0.13 -0.04 1.64 1.15 1fpwA9 LEU 107 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1fpwA9 LEU 107 HD23 -0.28 -0.01 -0.32 -0.04 0.89 0.23 1fpwA9 TYR 108 H -0.18 0.52 -0.31 -0.55 8.29 7.77 1fpwA9 TYR 108 HA -0.37 -0.06 0.31 -0.75 4.56 3.70 1fpwA9 TYR 108 HB2 -0.53 0.24 0.14 -0.04 3.06 2.87 1fpwA9 TYR 108 HB3 -0.39 -0.22 -0.03 -0.04 2.98 2.30 1fpwA9 TYR 108 HD2 -0.26 -0.04 0.03 -0.04 7.15 6.83 1fpwA9 TYR 108 HE2 -0.08 -0.00 -0.02 -0.04 6.85 6.70 1fpwA9 ASP 109 H -0.43 0.83 -0.73 -0.55 8.40 7.52 1fpwA9 ASP 109 HA -0.27 -0.09 0.67 -0.75 4.63 4.18 1fpwA9 ASP 109 HB2 -0.63 0.02 -0.12 -0.04 2.71 1.94 1fpwA9 ASP 109 HB3 -0.28 0.16 0.16 -0.04 2.70 2.70 1fpwA9 LEU 110 H -0.22 0.38 -0.16 -0.55 8.37 7.83 1fpwA9 LEU 110 HA -0.12 0.17 0.34 -0.75 4.35 3.98 1fpwA9 LEU 110 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1fpwA9 LEU 110 HB3 -0.07 -0.19 0.17 -0.04 1.64 1.51 1fpwA9 LEU 110 HG -0.02 0.00 -0.37 -0.04 1.64 1.20 1fpwA9 LEU 110 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 1fpwA9 LEU 110 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.86 1fpwA9 ASN 111 H -0.11 -0.01 -0.19 -0.55 8.53 7.68 1fpwA9 ASN 111 HA -0.04 0.08 0.34 -0.75 4.76 4.38 1fpwA9 ASN 111 HB2 -0.13 0.05 -0.01 -0.04 2.88 2.75 1fpwA9 ASN 111 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.73 1fpwA9 ASN 111 HD21 -0.31 0.12 0.08 -0.04 7.03 6.87 1fpwA9 ASN 111 HD22 -0.22 0.00 0.01 -0.04 7.74 7.49 1fpwA9 HIS 112 H -0.11 0.55 -0.65 -0.55 8.41 7.66 1fpwA9 HIS 112 HA -0.14 0.03 0.31 -0.75 4.63 4.08 1fpwA9 HIS 112 HB2 -0.07 0.15 -0.34 -0.04 3.26 2.95 1fpwA9 HIS 112 HB3 -0.07 0.01 0.27 -0.04 3.20 3.37 1fpwA9 HIS 112 HD2 -0.03 0.03 0.03 -0.04 6.97 6.96 1fpwA9 HIS 112 HE1 -0.03 -0.09 0.01 -0.04 7.75 7.59 1fpwA9 ASP 113 H -0.21 0.07 -0.28 -0.55 8.40 7.43 1fpwA9 ASP 113 HA -0.12 0.26 0.69 -0.75 4.63 4.70 1fpwA9 ASP 113 HB2 -0.53 -0.02 0.20 -0.04 2.71 2.32 1fpwA9 ASP 113 HB3 -0.29 0.07 -0.02 -0.04 2.70 2.41 1fpwA9 GLY 114 H -0.03 0.19 -0.57 -0.55 8.43 7.47 1fpwA9 GLY 114 HA2 0.14 0.01 0.29 -0.51 4.01 3.95 1fpwA9 GLY 114 HA3 0.08 0.10 0.36 -0.51 4.01 4.03 1fpwA9 TYR 115 H -0.21 0.14 -1.58 -0.55 8.29 6.09 1fpwA9 TYR 115 HA 0.23 0.15 1.00 -0.75 4.56 5.18 1fpwA9 TYR 115 HB2 0.04 0.09 -0.01 -0.04 3.06 3.13 1fpwA9 TYR 115 HB3 -0.06 -0.04 -0.10 -0.04 2.98 2.74 1fpwA9 TYR 115 HD2 0.01 0.19 -0.23 -0.04 7.15 7.08 1fpwA9 TYR 115 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.76 1fpwA9 ILE 116 H 0.24 0.25 0.09 -0.55 8.25 8.28 1fpwA9 ILE 116 HA -0.09 0.08 0.62 -0.75 4.18 4.03 1fpwA9 ILE 116 HB 0.06 -0.08 0.01 -0.04 1.89 1.83 1fpwA9 ILE 116 HG12 -0.35 0.13 -0.41 -0.04 1.49 0.81 1fpwA9 ILE 116 HG13 -0.55 -0.07 -0.27 -0.04 1.21 0.28 1fpwA9 ILE 116 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1fpwA9 ILE 116 HD13 -0.62 0.03 -0.15 -0.04 0.88 0.10 1fpwA9 THR 117 H 0.06 0.16 0.24 -0.55 8.28 8.19 1fpwA9 THR 117 HA 0.28 0.24 0.81 -0.75 4.39 4.97 1fpwA9 THR 117 HB 0.15 -0.14 0.02 -0.04 4.32 4.32 1fpwA9 THR 117 HG23 0.23 0.03 0.12 -0.04 1.22 1.56 1fpwA9 PHE 118 H 0.19 0.28 0.16 -0.55 8.34 8.42 1fpwA9 PHE 118 HA -0.06 0.06 0.36 -0.75 4.62 4.23 1fpwA9 PHE 118 HB2 -0.12 0.07 0.20 -0.04 3.15 3.26 1fpwA9 PHE 118 HB3 -0.05 -0.04 0.13 -0.04 3.06 3.06 1fpwA9 PHE 118 HD2 -0.18 0.01 -0.12 -0.04 7.28 6.95 1fpwA9 PHE 118 HE2 -0.13 0.02 -0.03 -0.04 7.38 7.20 1fpwA9 PHE 118 HZ -0.08 0.01 -0.04 -0.04 7.32 7.18 1fpwA9 ASP 119 H 0.21 0.11 -0.09 -0.55 8.40 8.08 1fpwA9 ASP 119 HA 0.13 0.06 0.35 -0.75 4.63 4.42 1fpwA9 ASP 119 HB2 0.07 0.03 0.11 -0.04 2.71 2.89 1fpwA9 ASP 119 HB3 0.07 -0.10 0.08 -0.04 2.70 2.71 1fpwA9 GLU 120 H 0.04 0.00 -0.19 -0.55 8.60 7.91 1fpwA9 GLU 120 HA -0.05 0.03 0.45 -0.75 4.29 3.97 1fpwA9 GLU 120 HB2 -0.05 -0.09 0.32 -0.04 2.09 2.23 1fpwA9 GLU 120 HB3 -0.13 0.14 0.24 -0.04 1.99 2.21 1fpwA9 GLU 120 HG2 -0.05 -0.01 0.13 -0.04 2.34 2.37 1fpwA9 GLU 120 HG3 0.01 -0.08 0.14 -0.04 2.34 2.37 1fpwA9 MET 121 H -0.03 0.48 0.06 -0.55 8.47 8.43 1fpwA9 MET 121 HA -0.10 0.04 0.41 -0.75 4.52 4.12 1fpwA9 MET 121 HB2 -0.04 0.02 0.07 -0.04 2.15 2.15 1fpwA9 MET 121 HB3 -0.19 -0.05 0.14 -0.04 2.03 1.89 1fpwA9 MET 121 HG2 0.03 0.05 -0.00 -0.04 2.63 2.67 1fpwA9 MET 121 HG3 0.08 -0.01 0.01 -0.04 2.56 2.60 1fpwA9 MET 121 HE3 0.10 -0.00 -0.10 -0.04 2.10 2.05 1fpwA9 LEU 122 H -0.10 0.46 -0.00 -0.55 8.37 8.18 1fpwA9 LEU 122 HA -0.07 0.00 0.38 -0.75 4.35 3.91 1fpwA9 LEU 122 HB2 0.05 -0.06 0.11 -0.04 1.64 1.69 1fpwA9 LEU 122 HB3 0.05 0.11 0.16 -0.04 1.64 1.92 1fpwA9 LEU 122 HG 0.01 0.04 -0.26 -0.04 1.64 1.40 1fpwA9 LEU 122 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 1fpwA9 LEU 122 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1fpwA9 THR 123 H -0.03 0.49 -0.06 -0.55 8.28 8.14 1fpwA9 THR 123 HA 0.01 -0.06 0.40 -0.75 4.39 3.99 1fpwA9 THR 123 HB -0.06 0.09 0.26 -0.04 4.32 4.57 1fpwA9 THR 123 HG23 0.20 -0.03 -0.01 -0.04 1.22 1.35 1fpwA9 ILE 124 H -0.27 0.66 0.06 -0.55 8.25 8.15 1fpwA9 ILE 124 HA -0.48 -0.02 0.47 -0.75 4.18 3.39 1fpwA9 ILE 124 HB -0.71 0.03 0.23 -0.04 1.89 1.39 1fpwA9 ILE 124 HG12 -0.57 -0.00 0.15 -0.04 1.49 1.03 1fpwA9 ILE 124 HG13 -0.60 0.10 0.12 -0.04 1.21 0.79 1fpwA9 ILE 124 HG23 -1.19 -0.00 -0.08 -0.04 0.93 -0.38 1fpwA9 ILE 124 HD13 -1.14 -0.02 -0.05 -0.04 0.88 -0.36 1fpwA9 VAL 125 H -0.23 0.86 0.17 -0.55 8.24 8.49 1fpwA9 VAL 125 HA 0.01 0.12 0.43 -0.75 4.13 3.94 1fpwA9 VAL 125 HB -0.06 0.02 0.15 -0.04 2.12 2.19 1fpwA9 VAL 125 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 1fpwA9 VAL 125 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.89 1fpwA9 ALA 126 H -0.05 0.85 -0.20 -0.55 8.40 8.45 1fpwA9 ALA 126 HA 0.03 -0.06 0.52 -0.75 4.34 4.07 1fpwA9 ALA 126 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1fpwA9 SER 127 H -0.02 0.50 -0.32 -0.55 8.46 8.07 1fpwA9 SER 127 HA 0.07 -0.04 0.55 -0.75 4.49 4.32 1fpwA9 SER 127 HB2 0.21 -0.22 -0.03 -0.04 3.95 3.87 1fpwA9 SER 127 HB3 0.04 0.08 0.23 -0.04 3.93 4.25 1fpwA9 VAL 128 H 0.02 0.52 0.03 -0.55 8.24 8.27 1fpwA9 VAL 128 HA -0.12 0.02 0.50 -0.75 4.13 3.77 1fpwA9 VAL 128 HB 0.07 -0.07 0.14 -0.04 2.12 2.23 1fpwA9 VAL 128 HG13 0.10 0.09 0.07 -0.04 0.97 1.19 1fpwA9 VAL 128 HG23 -0.09 0.02 0.14 -0.04 0.95 0.97 1fpwA9 TYR 129 H 0.15 0.24 -0.47 -0.55 8.29 7.66 1fpwA9 TYR 129 HA -0.06 0.12 0.71 -0.75 4.56 4.58 1fpwA9 TYR 129 HB2 -0.01 0.15 0.23 -0.04 3.06 3.39 1fpwA9 TYR 129 HB3 0.00 -0.09 0.03 -0.04 2.98 2.89 1fpwA9 TYR 129 HD2 0.01 0.05 0.05 -0.04 7.15 7.23 1fpwA9 TYR 129 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 1fpwA9 LYS 130 H 0.08 0.45 -0.13 -0.55 8.42 8.26 1fpwA9 LYS 130 HA 0.07 0.06 0.64 -0.75 4.32 4.33 1fpwA9 LYS 130 HB2 0.05 0.17 0.31 -0.04 1.87 2.36 1fpwA9 LYS 130 HB3 0.06 -0.13 0.26 -0.04 1.79 1.94 1fpwA9 LYS 130 HG2 0.07 -0.05 0.08 -0.04 1.46 1.52 1fpwA9 LYS 130 HG3 0.09 0.00 0.08 -0.04 1.46 1.59 1fpwA9 LYS 130 HD2 0.05 0.08 0.08 -0.04 1.69 1.86 1fpwA9 LYS 130 HD3 0.05 -0.05 0.10 -0.04 1.68 1.73 1fpwA9 LYS 130 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 1fpwA9 LYS 130 HE3 0.04 -0.01 0.05 -0.04 2.99 3.02 1fpwA9 MET 131 H -0.07 0.24 -0.35 -0.55 8.47 7.74 1fpwA9 MET 131 HA -0.17 0.03 0.45 -0.75 4.52 4.08 1fpwA9 MET 131 HB2 -0.25 0.14 -0.34 -0.04 2.15 1.67 1fpwA9 MET 131 HB3 -0.29 0.11 -0.18 -0.04 2.03 1.63 1fpwA9 MET 131 HG2 -0.50 -0.02 0.00 -0.04 2.63 2.07 1fpwA9 MET 131 HG3 -0.35 -0.05 0.03 -0.04 2.56 2.14 1fpwA9 MET 131 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.06 1fpwA9 MET 132 H -0.10 0.01 0.13 -0.55 8.47 7.96 1fpwA9 MET 132 HA -0.14 -0.03 0.43 -0.75 4.52 4.02 1fpwA9 MET 132 HB2 -0.12 0.07 0.20 -0.04 2.15 2.26 1fpwA9 MET 132 HB3 -0.01 -0.01 0.26 -0.04 2.03 2.23 1fpwA9 MET 132 HG2 0.02 0.17 -0.22 -0.04 2.63 2.55 1fpwA9 MET 132 HG3 -0.03 -0.07 -0.01 -0.04 2.56 2.41 1fpwA9 MET 132 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 1fpwA9 GLY 133 H -0.15 0.07 0.21 -0.55 8.43 8.01 1fpwA9 GLY 133 HA2 0.23 0.18 0.65 -0.51 4.01 4.55 1fpwA9 GLY 133 HA3 -0.03 -0.03 0.43 -0.51 4.01 3.87 1fpwA9 SER 134 H 0.08 0.24 0.14 -0.55 8.46 8.37 1fpwA9 SER 134 HA 0.04 -0.00 0.63 -0.75 4.49 4.41 1fpwA9 SER 134 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 1fpwA9 SER 134 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.86 1fpwA9 MET 135 H 0.03 -0.14 0.17 -0.55 8.47 7.98 1fpwA9 MET 135 HA 0.03 0.19 0.65 -0.75 4.52 4.63 1fpwA9 MET 135 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 1fpwA9 MET 135 HB3 0.03 0.11 0.07 -0.04 2.03 2.20 1fpwA9 MET 135 HG2 0.02 0.10 -0.11 -0.04 2.63 2.60 1fpwA9 MET 135 HG3 0.03 -0.03 -0.60 -0.04 2.56 1.91 1fpwA9 MET 135 HE3 0.02 0.05 -0.05 -0.04 2.10 2.07 1fpwA9 VAL 136 H 0.03 -0.25 0.24 -0.55 8.24 7.71 1fpwA9 VAL 136 HA 0.02 0.24 0.79 -0.75 4.13 4.42 1fpwA9 VAL 136 HB 0.02 0.01 -0.03 -0.04 2.12 2.07 1fpwA9 VAL 136 HG13 0.02 0.02 -0.17 -0.04 0.97 0.79 1fpwA9 VAL 136 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.86 1fpwA9 THR 137 H 0.03 -0.17 0.17 -0.55 8.28 7.76 1fpwA9 THR 137 HA 0.03 0.06 0.42 -0.75 4.39 4.16 1fpwA9 THR 137 HB 0.02 0.12 0.16 -0.04 4.32 4.58 1fpwA9 THR 137 HG23 0.03 0.05 -0.08 -0.04 1.22 1.18 1fpwA9 LEU 138 H 0.02 0.88 0.50 -0.55 8.37 9.21 1fpwA9 LEU 138 HA 0.01 -0.00 0.40 -0.75 4.35 4.01 1fpwA9 LEU 138 HB2 0.01 -0.09 -0.41 -0.04 1.64 1.11 1fpwA9 LEU 138 HB3 0.00 -0.12 0.16 -0.04 1.64 1.63 1fpwA9 LEU 138 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1fpwA9 LEU 138 HD13 0.00 0.01 -0.06 -0.04 0.93 0.83 1fpwA9 LEU 138 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1fpwA9 ASN 139 H -0.00 0.10 0.39 -0.55 8.53 8.47 1fpwA9 ASN 139 HA -0.00 0.10 0.62 -0.75 4.76 4.73 1fpwA9 ASN 139 HB2 -0.04 0.01 0.00 -0.04 2.88 2.82 1fpwA9 ASN 139 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.78 1fpwA9 ASN 139 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1fpwA9 ASN 139 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1fpwA9 GLU 140 H 0.00 0.13 0.01 -0.55 8.60 8.20 1fpwA9 GLU 140 HA 0.03 0.10 0.60 -0.75 4.29 4.26 1fpwA9 GLU 140 HB2 0.02 0.15 -0.24 -0.04 2.09 1.97 1fpwA9 GLU 140 HB3 0.02 -0.03 0.09 -0.04 1.99 2.02 1fpwA9 GLU 140 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.19 1fpwA9 GLU 140 HG3 0.04 -0.00 -0.03 -0.04 2.34 2.31 1fpwA9 ASP 141 H 0.04 0.21 -0.07 -0.55 8.40 8.03 1fpwA9 ASP 141 HA 0.04 0.09 0.69 -0.75 4.63 4.69 1fpwA9 ASP 141 HB2 0.01 -0.02 -0.23 -0.04 2.71 2.43 1fpwA9 ASP 141 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 1fpwA9 GLU 142 H 0.07 0.08 0.03 -0.55 8.60 8.24 1fpwA9 GLU 142 HA 0.18 0.15 0.46 -0.75 4.29 4.33 1fpwA9 GLU 142 HB2 0.14 -0.01 0.15 -0.04 2.09 2.33 1fpwA9 GLU 142 HB3 0.10 0.02 0.11 -0.04 1.99 2.17 1fpwA9 GLU 142 HG2 0.07 -0.05 -0.07 -0.04 2.34 2.25 1fpwA9 GLU 142 HG3 0.07 -0.04 -0.24 -0.04 2.34 2.09 1fpwA9 ALA 143 H 0.19 0.20 0.10 -0.55 8.40 8.35 1fpwA9 ALA 143 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 1fpwA9 ALA 143 HB3 0.08 0.06 -0.16 -0.04 1.41 1.35 1fpwA9 THR 144 H -0.02 0.13 0.12 -0.55 8.28 7.95 1fpwA9 THR 144 HA -0.06 0.21 0.54 -0.75 4.39 4.32 1fpwA9 THR 144 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 1fpwA9 THR 144 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 1fpwA9 PRO 145 HA -0.54 0.15 0.22 -0.51 4.44 3.76 1fpwA9 PRO 145 HB2 -0.10 -0.01 -0.04 -0.04 2.28 2.09 1fpwA9 PRO 145 HB3 -0.21 0.18 -0.10 -0.04 2.02 1.85 1fpwA9 PRO 145 HG2 -0.05 0.01 0.11 -0.04 2.03 2.06 1fpwA9 PRO 145 HG3 -0.06 0.14 0.16 -0.04 2.03 2.23 1fpwA9 PRO 145 HD2 -0.07 0.01 0.26 -0.04 3.68 3.84 1fpwA9 PRO 145 HD3 -0.13 0.32 0.34 -0.04 3.65 4.15 1fpwA9 GLU 146 H -0.09 -0.07 -1.29 -0.55 8.60 6.61 1fpwA9 GLU 146 HA -0.01 0.10 0.51 -0.75 4.29 4.14 1fpwA9 GLU 146 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.11 1fpwA9 GLU 146 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 1fpwA9 GLU 146 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 1fpwA9 GLU 146 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 1fpwA9 MET 147 H -0.02 0.16 0.08 -0.55 8.47 8.14 1fpwA9 MET 147 HA 0.01 0.01 0.32 -0.75 4.52 4.11 1fpwA9 MET 147 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.22 1fpwA9 MET 147 HB3 -0.01 0.09 -0.08 -0.04 2.03 1.99 1fpwA9 MET 147 HG2 0.01 0.06 0.00 -0.04 2.63 2.66 1fpwA9 MET 147 HG3 0.02 -0.03 0.10 -0.04 2.56 2.61 1fpwA9 MET 147 HE3 0.01 0.01 0.00 -0.04 2.10 2.09 1fpwA9 ARG 148 H -0.08 0.14 -1.17 -0.55 8.46 6.79 1fpwA9 ARG 148 HA 0.01 0.05 0.32 -0.75 4.34 3.96 1fpwA9 ARG 148 HB2 -0.22 0.00 -0.15 -0.04 1.90 1.49 1fpwA9 ARG 148 HB3 -0.10 0.16 -0.01 -0.04 1.80 1.81 1fpwA9 ARG 148 HG2 0.11 0.18 -0.16 -0.04 1.67 1.76 1fpwA9 ARG 148 HG3 0.08 -0.15 -0.11 -0.04 1.67 1.45 1fpwA9 ARG 148 HD2 -0.22 0.04 -0.20 -0.04 3.22 2.80 1fpwA9 ARG 148 HD3 0.39 0.03 -0.26 -0.04 3.22 3.34 1fpwA9 VAL 149 H -0.06 0.52 0.03 -0.55 8.24 8.18 1fpwA9 VAL 149 HA -0.02 0.03 0.39 -0.75 4.13 3.78 1fpwA9 VAL 149 HB -0.32 -0.08 0.06 -0.04 2.12 1.74 1fpwA9 VAL 149 HG13 -0.10 0.01 0.23 -0.04 0.97 1.07 1fpwA9 VAL 149 HG23 -0.29 -0.02 -0.07 -0.04 0.95 0.53 1fpwA9 LYS 150 H -0.02 0.40 -0.24 -0.55 8.42 8.02 1fpwA9 LYS 150 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 1fpwA9 LYS 150 HB2 0.04 0.00 0.05 -0.04 1.87 1.92 1fpwA9 LYS 150 HB3 0.04 0.11 -0.06 -0.04 1.79 1.84 1fpwA9 LYS 150 HG2 0.10 -0.05 0.02 -0.04 1.46 1.49 1fpwA9 LYS 150 HG3 0.06 0.01 -0.01 -0.04 1.46 1.48 1fpwA9 LYS 150 HD2 0.05 0.05 -0.07 -0.04 1.69 1.68 1fpwA9 LYS 150 HD3 0.07 -0.07 0.08 -0.04 1.68 1.73 1fpwA9 LYS 150 HE2 0.04 0.02 -0.02 -0.04 2.99 3.00 1fpwA9 LYS 150 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1fpwA9 LYS 151 H 0.04 0.41 -0.44 -0.55 8.42 7.88 1fpwA9 LYS 151 HA 0.06 0.05 0.55 -0.75 4.32 4.22 1fpwA9 LYS 151 HB2 0.05 0.16 0.21 -0.04 1.87 2.25 1fpwA9 LYS 151 HB3 0.05 -0.08 -0.00 -0.04 1.79 1.72 1fpwA9 LYS 151 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1fpwA9 LYS 151 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 1fpwA9 LYS 151 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.60 1fpwA9 LYS 151 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1fpwA9 LYS 151 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1fpwA9 LYS 151 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1fpwA9 ILE 152 H 0.06 0.84 0.09 -0.55 8.25 8.70 1fpwA9 ILE 152 HA 0.07 -0.03 0.41 -0.75 4.18 3.87 1fpwA9 ILE 152 HB 0.08 0.06 0.16 -0.04 1.89 2.16 1fpwA9 ILE 152 HG12 0.09 -0.06 0.05 -0.04 1.49 1.53 1fpwA9 ILE 152 HG13 0.08 -0.02 0.03 -0.04 1.21 1.26 1fpwA9 ILE 152 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.84 1fpwA9 ILE 152 HD13 0.11 0.04 -0.07 -0.04 0.88 0.92 1fpwA9 PHE 153 H 0.19 0.54 -0.48 -0.55 8.34 8.03 1fpwA9 PHE 153 HA 0.02 -0.05 0.60 -0.75 4.62 4.44 1fpwA9 PHE 153 HB2 -0.05 0.25 0.07 -0.04 3.15 3.38 1fpwA9 PHE 153 HB3 0.01 0.03 -0.05 -0.04 3.06 3.02 1fpwA9 PHE 153 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 1fpwA9 PHE 153 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.18 1fpwA9 PHE 153 HZ 0.07 0.00 -0.18 -0.04 7.32 7.18 1fpwA9 LYS 154 H 0.15 0.41 -0.11 -0.55 8.42 8.31 1fpwA9 LYS 154 HA 0.10 -0.04 0.36 -0.75 4.32 3.99 1fpwA9 LYS 154 HB2 0.08 0.08 0.18 -0.04 1.87 2.17 1fpwA9 LYS 154 HB3 0.06 0.07 0.08 -0.04 1.79 1.96 1fpwA9 LYS 154 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 1fpwA9 LYS 154 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 1fpwA9 LYS 154 HD2 0.04 0.02 -0.07 -0.04 1.69 1.63 1fpwA9 LYS 154 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1fpwA9 LYS 154 HE2 0.05 0.02 -0.00 -0.04 2.99 3.01 1fpwA9 LYS 154 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1fpwA9 LEU 155 H 0.05 0.26 -0.50 -0.55 8.37 7.62 1fpwA9 LEU 155 HA 0.01 0.13 0.54 -0.75 4.35 4.28 1fpwA9 LEU 155 HB2 0.03 0.10 0.07 -0.04 1.64 1.81 1fpwA9 LEU 155 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.47 1fpwA9 LEU 155 HG 0.02 -0.09 -0.05 -0.04 1.64 1.47 1fpwA9 LEU 155 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1fpwA9 LEU 155 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 1fpwA9 MET 156 H -0.02 0.24 -0.18 -0.55 8.47 7.96 1fpwA9 MET 156 HA -0.04 0.11 0.59 -0.75 4.52 4.43 1fpwA9 MET 156 HB2 0.02 0.05 0.12 -0.04 2.15 2.31 1fpwA9 MET 156 HB3 -0.14 -0.21 0.24 -0.04 2.03 1.88 1fpwA9 MET 156 HG2 0.03 0.02 0.01 -0.04 2.63 2.65 1fpwA9 MET 156 HG3 0.21 -0.06 -0.02 -0.04 2.56 2.65 1fpwA9 MET 156 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1fpwA9 ASP 157 H -0.30 0.05 0.12 -0.55 8.40 7.72 1fpwA9 ASP 157 HA -0.11 0.04 0.40 -0.75 4.63 4.20 1fpwA9 ASP 157 HB2 -0.83 -0.01 0.12 -0.04 2.71 1.94 1fpwA9 ASP 157 HB3 -0.56 -0.01 0.27 -0.04 2.70 2.37 1fpwA9 LYS 158 H 0.09 0.05 0.06 -0.55 8.42 8.07 1fpwA9 LYS 158 HA 0.12 -0.05 0.24 -0.75 4.32 3.88 1fpwA9 LYS 158 HB2 0.02 0.17 -0.64 -0.04 1.87 1.38 1fpwA9 LYS 158 HB3 0.02 0.08 0.18 -0.04 1.79 2.04 1fpwA9 LYS 158 HG2 0.05 -0.14 0.15 -0.04 1.46 1.49 1fpwA9 LYS 158 HG3 0.05 0.13 0.13 -0.04 1.46 1.72 1fpwA9 LYS 158 HD2 0.02 0.09 0.03 -0.04 1.69 1.79 1fpwA9 LYS 158 HD3 0.02 -0.06 0.07 -0.04 1.68 1.67 1fpwA9 LYS 158 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 1fpwA9 LYS 158 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1fpwA9 ASN 159 H 0.09 -0.13 -0.39 -0.55 8.53 7.55 1fpwA9 ASN 159 HA 0.04 0.29 0.76 -0.75 4.76 5.10 1fpwA9 ASN 159 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.85 1fpwA9 ASN 159 HB3 0.03 0.13 -0.06 -0.04 2.79 2.85 1fpwA9 ASN 159 HD21 0.05 0.01 -0.05 -0.04 7.03 6.99 1fpwA9 ASN 159 HD22 0.06 0.01 -0.09 -0.04 7.74 7.68 1fpwA9 GLU 160 H 0.18 -0.08 -0.05 -0.55 8.60 8.11 1fpwA9 GLU 160 HA 0.15 -0.05 0.27 -0.75 4.29 3.91 1fpwA9 GLU 160 HB2 0.04 0.21 -0.23 -0.04 2.09 2.07 1fpwA9 GLU 160 HB3 0.02 -0.00 0.15 -0.04 1.99 2.12 1fpwA9 GLU 160 HG2 0.04 0.04 -0.06 -0.04 2.34 2.32 1fpwA9 GLU 160 HG3 0.11 -0.08 -0.03 -0.04 2.34 2.30 1fpwA9 ASP 161 H 0.10 0.00 -0.37 -0.55 8.40 7.58 1fpwA9 ASP 161 HA -0.02 0.25 0.62 -0.75 4.63 4.72 1fpwA9 ASP 161 HB2 0.04 0.03 0.16 -0.04 2.71 2.90 1fpwA9 ASP 161 HB3 0.04 0.03 -0.03 -0.04 2.70 2.71 1fpwA9 GLY 162 H -0.06 -0.01 -0.81 -0.55 8.43 7.01 1fpwA9 GLY 162 HA2 -0.29 0.00 0.31 -0.51 4.01 3.52 1fpwA9 GLY 162 HA3 -0.90 0.23 0.72 -0.51 4.01 3.55 1fpwA9 TYR 163 H -0.30 0.36 -0.39 -0.55 8.29 7.40 1fpwA9 TYR 163 HA 0.27 0.07 0.75 -0.75 4.56 4.91 1fpwA9 TYR 163 HB2 0.17 0.07 -0.08 -0.04 3.06 3.18 1fpwA9 TYR 163 HB3 0.24 0.09 0.04 -0.04 2.98 3.30 1fpwA9 TYR 163 HD2 -0.15 -0.02 -0.09 -0.04 7.15 6.85 1fpwA9 TYR 163 HE2 -0.15 0.01 0.01 -0.04 6.85 6.67 1fpwA9 ILE 164 H 0.39 0.34 0.17 -0.55 8.25 8.61 1fpwA9 ILE 164 HA 0.15 0.16 0.81 -0.75 4.18 4.54 1fpwA9 ILE 164 HB 0.18 -0.02 -0.00 -0.04 1.89 2.02 1fpwA9 ILE 164 HG12 -0.23 -0.02 -0.17 -0.04 1.49 1.03 1fpwA9 ILE 164 HG13 0.13 -0.00 -0.08 -0.04 1.21 1.22 1fpwA9 ILE 164 HG23 0.07 0.02 0.03 -0.04 0.93 1.01 1fpwA9 ILE 164 HD13 -0.75 0.02 -0.03 -0.04 0.88 0.08 1fpwA9 THR 165 H 0.12 0.13 0.21 -0.55 8.28 8.19 1fpwA9 THR 165 HA 0.30 0.39 0.97 -0.75 4.39 5.30 1fpwA9 THR 165 HB 0.02 -0.21 0.08 -0.04 4.32 4.16 1fpwA9 THR 165 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 1fpwA9 LEU 166 H -0.29 0.44 0.21 -0.55 8.37 8.19 1fpwA9 LEU 166 HA -1.50 0.08 0.34 -0.75 4.35 2.52 1fpwA9 LEU 166 HB2 -0.86 0.08 0.10 -0.04 1.64 0.93 1fpwA9 LEU 166 HB3 -0.28 -0.00 0.12 -0.04 1.64 1.43 1fpwA9 LEU 166 HG -0.19 -0.01 -0.28 -0.04 1.64 1.12 1fpwA9 LEU 166 HD13 -0.20 -0.00 0.03 -0.04 0.93 0.71 1fpwA9 LEU 166 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 1fpwA9 ASP 167 H -0.15 0.05 -0.36 -0.55 8.40 7.39 1fpwA9 ASP 167 HA -0.09 0.13 0.44 -0.75 4.63 4.36 1fpwA9 ASP 167 HB2 -0.05 0.03 0.09 -0.04 2.71 2.74 1fpwA9 ASP 167 HB3 -0.04 -0.07 0.09 -0.04 2.70 2.65 1fpwA9 GLU 168 H -0.03 0.07 -0.03 -0.55 8.60 8.06 1fpwA9 GLU 168 HA -0.04 0.10 0.43 -0.75 4.29 4.03 1fpwA9 GLU 168 HB2 -0.01 0.13 0.01 -0.04 2.09 2.18 1fpwA9 GLU 168 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1fpwA9 GLU 168 HG2 0.02 -0.04 0.24 -0.04 2.34 2.52 1fpwA9 GLU 168 HG3 0.05 0.11 0.05 -0.04 2.34 2.51 1fpwA9 PHE 169 H 0.04 0.46 -0.18 -0.55 8.34 8.10 1fpwA9 PHE 169 HA -0.08 0.04 0.33 -0.75 4.62 4.16 1fpwA9 PHE 169 HB2 -0.01 -0.07 0.00 -0.04 3.15 3.04 1fpwA9 PHE 169 HB3 -0.31 0.06 0.01 -0.04 3.06 2.79 1fpwA9 PHE 169 HD2 -0.12 0.00 -0.10 -0.04 7.28 7.02 1fpwA9 PHE 169 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.26 1fpwA9 PHE 169 HZ -0.06 0.06 -0.06 -0.04 7.32 7.22 1fpwA9 ARG 170 H -0.10 0.27 -0.69 -0.55 8.46 7.38 1fpwA9 ARG 170 HA -0.34 0.02 0.42 -0.75 4.34 3.69 1fpwA9 ARG 170 HB2 -0.11 0.24 0.34 -0.04 1.90 2.33 1fpwA9 ARG 170 HB3 -0.11 -0.04 0.07 -0.04 1.80 1.68 1fpwA9 ARG 170 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.56 1fpwA9 ARG 170 HG3 -0.07 -0.05 0.01 -0.04 1.67 1.52 1fpwA9 ARG 170 HD2 -0.09 0.01 -0.10 -0.04 3.22 2.99 1fpwA9 ARG 170 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 1fpwA9 GLU 171 H -0.12 0.42 0.08 -0.55 8.60 8.44 1fpwA9 GLU 171 HA -0.10 0.00 0.35 -0.75 4.29 3.79 1fpwA9 GLU 171 HB2 -0.06 -0.03 0.13 -0.04 2.09 2.09 1fpwA9 GLU 171 HB3 -0.08 0.09 0.15 -0.04 1.99 2.12 1fpwA9 GLU 171 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.26 1fpwA9 GLU 171 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1fpwA9 GLY 172 H -0.18 0.33 -0.58 -0.55 8.43 7.46 1fpwA9 GLY 172 HA2 -0.11 0.04 0.55 -0.51 4.01 3.98 1fpwA9 GLY 172 HA3 -0.15 0.07 0.29 -0.51 4.01 3.71 1fpwA9 SER 173 H -0.53 0.63 0.05 -0.55 8.46 8.07 1fpwA9 SER 173 HA -0.24 -0.07 0.32 -0.75 4.49 3.76 1fpwA9 SER 173 HB2 -0.79 0.01 0.03 -0.04 3.95 3.15 1fpwA9 SER 173 HB3 -0.41 -0.12 -0.04 -0.04 3.93 3.33 1fpwA9 LYS 174 H -0.24 0.75 -0.37 -0.55 8.42 8.00 1fpwA9 LYS 174 HA -0.10 -0.01 0.44 -0.75 4.32 3.88 1fpwA9 LYS 174 HB2 -0.12 -0.11 -0.06 -0.04 1.87 1.54 1fpwA9 LYS 174 HB3 -0.11 0.04 -0.02 -0.04 1.79 1.65 1fpwA9 LYS 174 HG2 -0.06 -0.07 -0.10 -0.04 1.46 1.18 1fpwA9 LYS 174 HG3 -0.06 0.06 -0.38 -0.04 1.46 1.04 1fpwA9 LYS 174 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1fpwA9 LYS 174 HD3 -0.06 0.04 0.05 -0.04 1.68 1.66 1fpwA9 LYS 174 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1fpwA9 LYS 174 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1fpwA9 VAL 175 H -0.10 0.33 -0.23 -0.55 8.24 7.68 1fpwA9 VAL 175 HA -0.05 0.05 0.56 -0.75 4.13 3.93 1fpwA9 VAL 175 HB -0.06 -0.01 0.32 -0.04 2.12 2.32 1fpwA9 VAL 175 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.84 1fpwA9 VAL 175 HG23 -0.05 -0.02 0.07 -0.04 0.95 0.91 1fpwA9 ASP 176 H -0.06 0.15 0.14 -0.55 8.40 8.08 1fpwA9 ASP 176 HA -0.03 0.02 0.33 -0.75 4.63 4.19 1fpwA9 ASP 176 HB2 -0.05 0.05 0.19 -0.04 2.71 2.86 1fpwA9 ASP 176 HB3 -0.05 -0.10 0.13 -0.04 2.70 2.64 1fpwA9 PRO 177 HA -0.02 0.12 0.48 -0.51 4.44 4.50 1fpwA9 PRO 177 HB2 -0.01 -0.04 0.24 -0.04 2.28 2.43 1fpwA9 PRO 177 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 1fpwA9 PRO 177 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.07 1fpwA9 PRO 177 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1fpwA9 PRO 177 HD2 -0.02 -0.00 0.15 -0.04 3.68 3.76 1fpwA9 PRO 177 HD3 -0.03 0.21 0.04 -0.04 3.65 3.83 1fpwA9 SER 178 H -0.02 0.38 0.28 -0.55 8.46 8.56 1fpwA9 SER 178 HA 0.02 0.00 0.37 -0.75 4.49 4.13 1fpwA9 SER 178 HB2 0.01 0.15 0.29 -0.04 3.95 4.35 1fpwA9 SER 178 HB3 0.00 -0.03 -0.47 -0.04 3.93 3.39 1fpwA9 ILE 179 H -0.01 0.34 -0.04 -0.55 8.25 7.99 1fpwA9 ILE 179 HA 0.04 -0.04 0.24 -0.75 4.18 3.66 1fpwA9 ILE 179 HB -0.07 0.19 -0.01 -0.04 1.89 1.97 1fpwA9 ILE 179 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.34 1fpwA9 ILE 179 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1fpwA9 ILE 179 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1fpwA9 ILE 179 HD13 -0.05 0.05 -0.19 -0.04 0.88 0.65 1fpwA9 ILE 180 H -0.01 0.00 -0.74 -0.55 8.25 6.95 1fpwA9 ILE 180 HA 0.07 0.08 0.45 -0.75 4.18 4.02 1fpwA9 ILE 180 HB -0.04 0.21 0.08 -0.04 1.89 2.11 1fpwA9 ILE 180 HG12 0.04 0.02 -0.30 -0.04 1.49 1.20 1fpwA9 ILE 180 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.12 1fpwA9 ILE 180 HG23 0.00 0.03 0.06 -0.04 0.93 0.98 1fpwA9 ILE 180 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1fpwA9 GLY 181 H 0.03 0.08 0.04 -0.55 8.43 8.03 1fpwA9 GLY 181 HA2 0.05 0.08 0.40 -0.51 4.01 4.03 1fpwA9 GLY 181 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 1fpwA9 ALA 182 H 0.06 0.73 -0.24 -0.55 8.40 8.41 1fpwA9 ALA 182 HA 0.17 -0.07 0.26 -0.75 4.34 3.95 1fpwA9 ALA 182 HB3 0.09 -0.04 -0.26 -0.04 1.41 1.15 1fpwA9 LEU 183 H 0.08 0.17 -0.24 -0.55 8.37 7.83 1fpwA9 LEU 183 HA 0.08 0.01 0.22 -0.75 4.35 3.91 1fpwA9 LEU 183 HB2 0.10 -0.09 0.15 -0.04 1.64 1.75 1fpwA9 LEU 183 HB3 0.07 0.09 0.12 -0.04 1.64 1.88 1fpwA9 LEU 183 HG -0.09 0.06 -0.09 -0.04 1.64 1.48 1fpwA9 LEU 183 HD13 0.05 -0.05 -0.02 -0.04 0.93 0.87 1fpwA9 LEU 183 HD23 -0.44 -0.01 -0.19 -0.04 0.89 0.20 1fpwA9 ASN 184 H 0.03 0.30 -0.50 -0.55 8.53 7.81 1fpwA9 ASN 184 HA -0.01 -0.08 0.30 -0.75 4.76 4.22 1fpwA9 ASN 184 HB2 0.04 0.09 0.11 -0.04 2.88 3.07 1fpwA9 ASN 184 HB3 0.05 -0.02 -0.00 -0.04 2.79 2.78 1fpwA9 ASN 184 HD21 0.09 0.04 -0.03 -0.04 7.03 7.09 1fpwA9 ASN 184 HD22 0.09 -0.09 -0.08 -0.04 7.74 7.62 1fpwA9 LEU 185 H -0.00 0.27 -0.07 -0.55 8.37 8.03 1fpwA9 LEU 185 HA -0.16 0.10 0.73 -0.75 4.35 4.27 1fpwA9 LEU 185 HB2 -0.32 -0.16 0.21 -0.04 1.64 1.33 1fpwA9 LEU 185 HB3 -0.56 -0.05 0.05 -0.04 1.64 1.04 1fpwA9 LEU 185 HG -0.04 -0.03 0.03 -0.04 1.64 1.56 1fpwA9 LEU 185 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1fpwA9 LEU 185 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.72 1fpwA9 TYR 186 H -0.03 -0.01 0.13 -0.55 8.29 7.83 1fpwA9 TYR 186 HA 0.06 0.11 0.55 -0.75 4.56 4.52 1fpwA9 TYR 186 HB2 0.03 -0.01 0.15 -0.04 3.06 3.19 1fpwA9 TYR 186 HB3 0.06 -0.12 0.12 -0.04 2.98 3.01 1fpwA9 TYR 186 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 1fpwA9 TYR 186 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.69 1fpwA9 ASP 187 H 0.27 0.11 -0.01 -0.55 8.40 8.23 1fpwA9 ASP 187 HA 0.13 0.11 0.09 -0.75 4.63 4.20 1fpwA9 ASP 187 HB2 0.10 -0.24 0.04 -0.04 2.71 2.58 1fpwA9 ASP 187 HB3 0.16 0.25 -0.25 -0.04 2.70 2.82 1fpwA9 GLY 188 H 0.08 0.16 -0.08 -0.55 8.43 8.04 1fpwA9 GLY 188 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 1fpwA9 GLY 188 HA3 0.04 0.05 0.25 -0.51 4.01 3.85 1fpwA9 LEU 189 H 0.04 0.29 0.27 -0.55 8.37 8.42 1fpwA9 LEU 189 HA 0.02 0.12 0.54 -0.75 4.35 4.27 1fpwA9 LEU 189 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 1fpwA9 LEU 189 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.53 1fpwA9 LEU 189 HG 0.04 0.08 -0.08 -0.04 1.64 1.64 1fpwA9 LEU 189 HD13 -0.23 -0.01 -0.00 -0.04 0.93 0.65 1fpwA9 LEU 189 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 1fpwA9 ILE 190 H 0.01 0.14 -0.01 -0.55 8.25 7.83 1fpwA9 ILE 190 HA 0.00 0.26 0.52 -0.75 4.18 4.20 1fpwA9 ILE 190 HB -0.00 0.03 0.03 -0.04 1.89 1.90 1fpwA9 ILE 190 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.33 1fpwA9 ILE 190 HG13 -0.00 0.03 0.03 -0.04 1.21 1.23 1fpwA9 ILE 190 HG23 -0.01 0.04 -0.23 -0.04 0.93 0.69 1fpwA9 ILE 190 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82