============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 29 1.000 -43.247 35.544 19.769 -99.200 -91.000 TYR 32 0.840 -39.673 37.271 11.638 -99.200 -91.000 TYR 33 0.840 -46.857 31.596 8.990 -99.200 -91.000 TRP 34 1.040 -42.289 33.209 16.255 -99.200 -91.000 TRP6 34 1.020 -40.021 33.615 15.800 -99.200 -91.000 TRP 36 1.040 -41.807 24.170 18.272 -99.200 -91.000 TRP6 36 1.020 -40.010 23.988 19.759 -99.200 -91.000 TRP 47 1.040 -43.166 22.560 9.102 -99.200 -91.000 TRP6 47 1.020 -45.506 22.378 8.840 -99.200 -91.000 TYR 50 0.840 -47.723 27.972 9.997 -99.200 -91.000 PHE 52 1.000 -48.432 35.989 11.969 -99.200 -91.000 TYR 53 0.840 -48.956 39.017 15.996 -99.200 -91.000 PHE 78 1.000 -41.307 29.343 18.875 -99.200 -91.000 TYR 93 0.840 -38.811 16.734 19.210 -99.200 -91.000 TYR 94 0.840 -32.286 21.029 14.698 -99.200 -91.000 TRP 107 1.040 -32.903 26.266 10.499 -99.200 -91.000 TRP6 107 1.020 -34.060 24.246 10.346 -99.200 -91.000 PHE 126 1.000 -14.351 6.736 37.462 -99.200 -91.000 TYR 141 0.840 -23.324 9.980 29.238 -99.200 -91.000 PHE 142 1.000 -31.003 6.115 28.842 -99.200 -91.000 TRP 150 1.040 -11.561 19.925 29.083 -99.200 -91.000 TRP6 150 1.020 -10.273 18.747 30.651 -99.200 -91.000 HIS 160 0.900 -11.698 14.818 18.928 -99.200 -91.000 PHE 162 1.000 -11.814 11.362 20.606 -99.200 -91.000 TYR 172 0.840 -26.046 6.794 25.160 -99.200 -91.000 TYR 190 0.840 -4.228 21.929 32.029 -99.200 -91.000 HIS 196 0.900 -26.853 12.930 32.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7fabH1 ALA 1 HA 0.02 -0.07 0.12 -0.75 4.34 3.66 7fabH1 ALA 1 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 7fabH1 VAL 2 H 0.03 -0.01 0.09 -0.55 8.24 7.80 7fabH1 VAL 2 HA 0.04 0.16 0.62 -0.75 4.13 4.20 7fabH1 VAL 2 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 7fabH1 VAL 2 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 7fabH1 VAL 2 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 7fabH1 GLN 3 H 0.03 0.65 0.35 -0.55 8.47 8.96 7fabH1 GLN 3 HA 0.04 0.10 0.73 -0.75 4.36 4.47 7fabH1 GLN 3 HB2 0.02 0.10 -0.07 -0.04 2.15 2.16 7fabH1 GLN 3 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 7fabH1 GLN 3 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.25 7fabH1 GLN 3 HG3 0.03 -0.05 0.02 -0.04 2.39 2.34 7fabH1 GLN 3 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.86 7fabH1 GLN 3 HE22 0.04 -0.09 0.09 -0.04 7.69 7.69 7fabH1 LEU 4 H 0.05 0.27 0.12 -0.55 8.37 8.26 7fabH1 LEU 4 HA -0.02 0.36 0.98 -0.75 4.35 4.91 7fabH1 LEU 4 HB2 0.06 -0.05 -0.11 -0.04 1.64 1.50 7fabH1 LEU 4 HB3 -0.00 -0.03 -0.14 -0.04 1.64 1.43 7fabH1 LEU 4 HG 0.09 0.01 -0.39 -0.04 1.64 1.31 7fabH1 LEU 4 HD13 0.13 -0.01 -0.44 -0.04 0.93 0.56 7fabH1 LEU 4 HD23 0.10 0.03 -0.32 -0.04 0.89 0.66 7fabH1 GLU 5 H -0.06 0.52 0.26 -0.55 8.60 8.77 7fabH1 GLU 5 HA 0.02 0.01 0.98 -0.75 4.29 4.54 7fabH1 GLU 5 HB2 -0.01 0.00 -0.18 -0.04 2.09 1.86 7fabH1 GLU 5 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.04 7fabH1 GLU 5 HG2 0.00 0.19 0.02 -0.04 2.34 2.52 7fabH1 GLU 5 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 7fabH1 GLN 6 H 0.03 -0.00 0.17 -0.55 8.47 8.13 7fabH1 GLN 6 HA 0.06 0.24 0.79 -0.75 4.36 4.70 7fabH1 GLN 6 HB2 0.08 0.01 -0.03 -0.04 2.15 2.18 7fabH1 GLN 6 HB3 0.18 0.07 0.04 -0.04 2.02 2.26 7fabH1 GLN 6 HG2 0.25 0.24 0.02 -0.04 2.40 2.86 7fabH1 GLN 6 HG3 0.17 -0.01 -0.03 -0.04 2.39 2.47 7fabH1 GLN 6 HE21 0.26 0.03 -0.10 -0.04 6.97 7.12 7fabH1 GLN 6 HE22 0.22 -0.27 0.26 -0.04 7.69 7.86 7fabH1 SER 7 H 0.08 0.42 0.38 -0.55 8.46 8.79 7fabH1 SER 7 HA -0.00 0.11 0.57 -0.75 4.49 4.41 7fabH1 SER 7 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 7fabH1 SER 7 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.91 7fabH1 GLY 8 H -0.04 0.36 0.21 -0.55 8.43 8.42 7fabH1 GLY 8 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 7fabH1 GLY 8 HA3 -0.09 0.18 0.74 -0.51 4.01 4.33 7fabH1 PRO 9 HA -0.07 0.01 0.58 -0.51 4.44 4.45 7fabH1 PRO 9 HB2 -0.06 0.18 0.11 -0.04 2.28 2.46 7fabH1 PRO 9 HB3 -0.06 -0.00 0.20 -0.04 2.02 2.11 7fabH1 PRO 9 HG2 -0.11 0.02 0.00 -0.04 2.03 1.90 7fabH1 PRO 9 HG3 -0.10 0.00 0.15 -0.04 2.03 2.05 7fabH1 PRO 9 HD2 -0.13 0.30 0.38 -0.04 3.68 4.19 7fabH1 PRO 9 HD3 -0.09 0.09 0.30 -0.04 3.65 3.92 7fabH1 GLY 10 H -0.08 0.09 0.25 -0.55 8.43 8.14 7fabH1 GLY 10 HA2 -0.07 0.33 0.94 -0.51 4.01 4.70 7fabH1 GLY 10 HA3 -0.09 0.02 0.40 -0.51 4.01 3.83 7fabH1 LEU 11 H -0.06 0.10 0.13 -0.55 8.37 8.00 7fabH1 LEU 11 HA -0.03 0.38 0.93 -0.75 4.35 4.88 7fabH1 LEU 11 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 7fabH1 LEU 11 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.66 7fabH1 LEU 11 HG 0.05 -0.02 -0.24 -0.04 1.64 1.39 7fabH1 LEU 11 HD13 0.11 0.04 -0.10 -0.04 0.93 0.94 7fabH1 LEU 11 HD23 0.12 0.06 -0.11 -0.04 0.89 0.93 7fabH1 VAL 12 H 0.00 0.65 0.34 -0.55 8.24 8.68 7fabH1 VAL 12 HA -0.02 0.09 0.71 -0.75 4.13 4.16 7fabH1 VAL 12 HB -0.03 -0.04 -0.13 -0.04 2.12 1.88 7fabH1 VAL 12 HG13 -0.04 0.04 -0.28 -0.04 0.97 0.65 7fabH1 VAL 12 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.53 7fabH1 ARG 13 H -0.00 0.09 0.06 -0.55 8.46 8.06 7fabH1 ARG 13 HA 0.03 0.35 0.61 -0.75 4.34 4.57 7fabH1 ARG 13 HB2 0.00 -0.10 0.08 -0.04 1.90 1.85 7fabH1 ARG 13 HB3 0.01 0.13 -0.04 -0.04 1.80 1.85 7fabH1 ARG 13 HG2 0.02 0.10 0.09 -0.04 1.67 1.84 7fabH1 ARG 13 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 7fabH1 ARG 13 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 7fabH1 ARG 13 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 7fabH1 PRO 14 HA 0.01 0.12 0.28 -0.51 4.44 4.34 7fabH1 PRO 14 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 7fabH1 PRO 14 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 7fabH1 PRO 14 HG2 0.02 -0.00 -0.02 -0.04 2.03 1.99 7fabH1 PRO 14 HG3 0.03 0.02 -0.14 -0.04 2.03 1.89 7fabH1 PRO 14 HD2 0.02 0.11 0.03 -0.04 3.68 3.80 7fabH1 PRO 14 HD3 0.03 0.17 -0.26 -0.04 3.65 3.55 7fabH1 SER 15 H -0.00 0.71 0.19 -0.55 8.46 8.81 7fabH1 SER 15 HA -0.01 0.02 0.31 -0.75 4.49 4.06 7fabH1 SER 15 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 7fabH1 SER 15 HB3 -0.00 -0.06 -0.30 -0.04 3.93 3.53 7fabH1 GLN 16 H -0.01 0.46 -0.52 -0.55 8.47 7.85 7fabH1 GLN 16 HA -0.02 0.09 0.63 -0.75 4.36 4.31 7fabH1 GLN 16 HB2 -0.02 0.18 0.01 -0.04 2.15 2.28 7fabH1 GLN 16 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 7fabH1 GLN 16 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 7fabH1 GLN 16 HG3 -0.01 0.10 -0.07 -0.04 2.39 2.37 7fabH1 GLN 16 HE21 -0.01 0.06 0.07 -0.04 6.97 7.05 7fabH1 GLN 16 HE22 -0.01 -0.16 0.12 -0.04 7.69 7.59 7fabH1 THR 17 H -0.04 0.16 0.16 -0.55 8.28 8.01 7fabH1 THR 17 HA -0.06 0.26 0.96 -0.75 4.39 4.79 7fabH1 THR 17 HB -0.05 -0.04 0.11 -0.04 4.32 4.29 7fabH1 THR 17 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.82 7fabH1 LEU 18 H -0.11 0.61 0.28 -0.55 8.37 8.61 7fabH1 LEU 18 HA -0.15 0.06 0.63 -0.75 4.35 4.14 7fabH1 LEU 18 HB2 -0.15 -0.00 0.01 -0.04 1.64 1.45 7fabH1 LEU 18 HB3 -0.21 -0.04 0.15 -0.04 1.64 1.50 7fabH1 LEU 18 HG -0.31 0.06 -0.09 -0.04 1.64 1.25 7fabH1 LEU 18 HD13 -0.34 -0.00 -0.12 -0.04 0.93 0.43 7fabH1 LEU 18 HD23 -0.63 -0.01 -0.29 -0.04 0.89 -0.08 7fabH1 SER 19 H -0.17 0.26 0.20 -0.55 8.46 8.20 7fabH1 SER 19 HA -0.20 0.32 0.97 -0.75 4.49 4.83 7fabH1 SER 19 HB2 -0.10 0.01 -0.21 -0.04 3.95 3.60 7fabH1 SER 19 HB3 -0.10 -0.02 0.14 -0.04 3.93 3.90 7fabH1 LEU 20 H -0.32 0.57 0.37 -0.55 8.37 8.44 7fabH1 LEU 20 HA -0.15 0.29 1.14 -0.75 4.35 4.88 7fabH1 LEU 20 HB2 -0.83 -0.10 0.04 -0.04 1.64 0.70 7fabH1 LEU 20 HB3 -0.19 -0.01 -0.00 -0.04 1.64 1.40 7fabH1 LEU 20 HG -0.39 -0.02 -0.42 -0.04 1.64 0.77 7fabH1 LEU 20 HD13 -0.51 -0.01 -0.14 -0.04 0.93 0.22 7fabH1 LEU 20 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 7fabH1 THR 21 H 0.02 0.73 0.44 -0.55 8.28 8.92 7fabH1 THR 21 HA 0.10 0.23 1.07 -0.75 4.39 5.04 7fabH1 THR 21 HB -0.01 -0.00 0.05 -0.04 4.32 4.31 7fabH1 THR 21 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 7fabH1 CYS 22 H -0.24 0.67 0.41 -0.55 8.50 8.80 7fabH1 CYS 22 HA -0.18 0.33 0.91 -0.75 4.58 4.89 7fabH1 CYS 22 HB2 -0.88 -0.04 -0.13 -0.04 2.97 1.88 7fabH1 CYS 22 HB3 -1.81 -0.02 0.08 -0.04 2.97 1.19 7fabH1 THR 23 H -0.13 0.51 0.32 -0.55 8.28 8.43 7fabH1 THR 23 HA -0.12 0.29 0.99 -0.75 4.39 4.80 7fabH1 THR 23 HB -0.06 -0.04 0.11 -0.04 4.32 4.28 7fabH1 THR 23 HG23 -0.07 0.05 0.02 -0.04 1.22 1.18 7fabH1 VAL 24 H -0.10 0.60 0.36 -0.55 8.24 8.55 7fabH1 VAL 24 HA -0.08 0.19 0.85 -0.75 4.13 4.34 7fabH1 VAL 24 HB -0.09 0.14 0.13 -0.04 2.12 2.26 7fabH1 VAL 24 HG13 -0.12 -0.03 -0.21 -0.04 0.97 0.58 7fabH1 VAL 24 HG23 -0.54 -0.03 -0.25 -0.04 0.95 0.09 7fabH1 SER 25 H 0.00 0.63 0.41 -0.55 8.46 8.96 7fabH1 SER 25 HA 0.01 0.08 0.54 -0.75 4.49 4.37 7fabH1 SER 25 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 7fabH1 SER 25 HB3 -0.01 0.10 0.04 -0.04 3.93 4.02 7fabH1 GLY 26 H 0.03 0.14 0.16 -0.55 8.43 8.22 7fabH1 GLY 26 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 7fabH1 GLY 26 HA3 0.03 0.37 0.37 -0.51 4.01 4.28 7fabH1 THR 27 H 0.09 0.20 -0.15 -0.55 8.28 7.87 7fabH1 THR 27 HA 0.11 0.13 0.69 -0.75 4.39 4.57 7fabH1 THR 27 HB 0.07 0.06 -0.31 -0.04 4.32 4.11 7fabH1 THR 27 HG23 0.27 0.01 -0.33 -0.04 1.22 1.13 7fabH1 SER 28 H 0.26 0.14 0.10 -0.55 8.46 8.41 7fabH1 SER 28 HA 0.16 0.13 0.68 -0.75 4.49 4.71 7fabH1 SER 28 HB2 0.07 -0.09 0.07 -0.04 3.95 3.96 7fabH1 SER 28 HB3 0.09 0.08 0.09 -0.04 3.93 4.15 7fabH1 PHE 29 H 0.28 0.17 0.16 -0.55 8.34 8.40 7fabH1 PHE 29 HA 0.59 0.20 0.66 -0.75 4.62 5.32 7fabH1 PHE 29 HB2 0.05 0.09 0.11 -0.04 3.15 3.36 7fabH1 PHE 29 HB3 0.04 -0.02 0.10 -0.04 3.06 3.13 7fabH1 PHE 29 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 7fabH1 PHE 29 HE2 -0.17 0.01 -0.21 -0.04 7.38 6.97 7fabH1 PHE 29 HZ -0.00 0.10 -0.21 -0.04 7.32 7.16 7fabH1 ASP 30 H 0.02 0.05 -0.10 -0.55 8.40 7.83 7fabH1 ASP 30 HA -0.45 0.16 0.59 -0.75 4.63 4.17 7fabH1 ASP 30 HB2 -0.40 0.03 0.05 -0.04 2.71 2.35 7fabH1 ASP 30 HB3 -1.46 0.02 0.17 -0.04 2.70 1.39 7fabH1 ASP 31 H -0.24 0.19 -0.38 -0.55 8.40 7.42 7fabH1 ASP 31 HA -0.08 0.29 1.11 -0.75 4.63 5.20 7fabH1 ASP 31 HB2 -0.75 -0.00 -0.00 -0.04 2.71 1.92 7fabH1 ASP 31 HB3 -0.47 0.04 0.17 -0.04 2.70 2.40 7fabH1 TYR 32 H -0.21 0.24 -0.08 -0.55 8.29 7.68 7fabH1 TYR 32 HA -0.39 0.24 0.88 -0.75 4.56 4.54 7fabH1 TYR 32 HB2 -1.84 0.01 -0.12 -0.04 3.06 1.07 7fabH1 TYR 32 HB3 -1.10 0.05 -0.10 -0.04 2.98 1.79 7fabH1 TYR 32 HD2 -0.18 0.10 -0.12 -0.04 7.15 6.90 7fabH1 TYR 32 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 7fabH1 TYR 33 H -0.27 0.46 0.17 -0.55 8.29 8.09 7fabH1 TYR 33 HA -0.16 0.17 0.73 -0.75 4.56 4.55 7fabH1 TYR 33 HB2 -0.36 -0.07 0.14 -0.04 3.06 2.73 7fabH1 TYR 33 HB3 -0.31 0.00 -0.07 -0.04 2.98 2.56 7fabH1 TYR 33 HD2 -0.53 0.01 -0.19 -0.04 7.15 6.39 7fabH1 TYR 33 HE2 -0.81 -0.00 -0.11 -0.04 6.85 5.89 7fabH1 TRP 34 H -0.17 0.67 0.30 -0.55 7.97 8.22 7fabH1 TRP 34 HA -0.46 0.12 0.72 -0.75 4.62 4.25 7fabH1 TRP 34 HB2 -0.75 0.07 0.23 -0.04 3.23 2.74 7fabH1 TRP 34 HB3 -2.79 0.00 0.02 -0.04 3.23 0.42 7fabH1 TRP 34 HD1 -0.67 -0.05 0.02 -0.04 7.22 6.48 7fabH1 TRP 34 HE1 -1.07 0.39 0.18 -0.04 10.20 9.65 7fabH1 TRP 34 HE3 -0.28 0.18 -0.00 -0.04 7.59 7.44 7fabH1 TRP 34 HZ2 0.04 0.07 0.01 -0.04 7.44 7.52 7fabH1 TRP 34 HZ3 -0.13 -0.03 -0.20 -0.04 7.13 6.73 7fabH1 TRP 34 HH2 -0.17 -0.00 -0.15 -0.04 7.19 6.83 7fabH1 THR 35 H 0.00 0.68 0.41 -0.55 8.28 8.82 7fabH1 THR 35 HA 0.13 0.29 0.97 -0.75 4.39 5.03 7fabH1 THR 35 HB -0.08 -0.09 -0.11 -0.04 4.32 3.99 7fabH1 THR 35 HG23 0.20 -0.01 -0.21 -0.04 1.22 1.16 7fabH1 TRP 36 H 0.17 0.56 0.39 -0.55 7.97 8.55 7fabH1 TRP 36 HA 0.16 0.37 0.97 -0.75 4.62 5.37 7fabH1 TRP 36 HB2 0.00 -0.08 0.10 -0.04 3.23 3.21 7fabH1 TRP 36 HB3 0.12 0.05 -0.02 -0.04 3.23 3.34 7fabH1 TRP 36 HD1 0.17 0.00 -0.24 -0.04 7.22 7.11 7fabH1 TRP 36 HE1 0.32 0.02 -0.46 -0.04 10.20 10.04 7fabH1 TRP 36 HE3 0.19 0.10 -0.31 -0.04 7.59 7.52 7fabH1 TRP 36 HZ2 -0.28 0.10 -0.26 -0.04 7.44 6.96 7fabH1 TRP 36 HZ3 0.04 -0.02 -0.30 -0.04 7.13 6.81 7fabH1 TRP 36 HH2 -0.15 0.04 -0.46 -0.04 7.19 6.58 7fabH1 VAL 37 H 0.38 0.70 0.31 -0.55 8.24 9.08 7fabH1 VAL 37 HA 0.22 0.14 0.84 -0.75 4.13 4.57 7fabH1 VAL 37 HB 0.42 -0.01 -0.04 -0.04 2.12 2.45 7fabH1 VAL 37 HG13 0.43 0.02 -0.20 -0.04 0.97 1.18 7fabH1 VAL 37 HG23 0.19 -0.04 -0.23 -0.04 0.95 0.84 7fabH1 ARG 38 H 0.14 0.58 0.33 -0.55 8.46 8.95 7fabH1 ARG 38 HA -0.02 0.30 1.08 -0.75 4.34 4.94 7fabH1 ARG 38 HB2 -0.68 0.06 -0.05 -0.04 1.90 1.18 7fabH1 ARG 38 HB3 -0.61 -0.07 -0.12 -0.04 1.80 0.97 7fabH1 ARG 38 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 7fabH1 ARG 38 HG3 -0.07 0.01 -0.20 -0.04 1.67 1.37 7fabH1 ARG 38 HD2 -0.30 0.09 -0.18 -0.04 3.22 2.80 7fabH1 ARG 38 HD3 -0.23 -0.04 -0.14 -0.04 3.22 2.77 7fabH1 GLN 39 H -0.07 0.59 0.17 -0.55 8.47 8.61 7fabH1 GLN 39 HA 0.07 0.33 0.73 -0.75 4.36 4.73 7fabH1 GLN 39 HB2 0.25 -0.09 -0.22 -0.04 2.15 2.05 7fabH1 GLN 39 HB3 0.17 -0.09 0.10 -0.04 2.02 2.16 7fabH1 GLN 39 HG2 0.07 0.01 -0.19 -0.04 2.40 2.25 7fabH1 GLN 39 HG3 0.08 0.21 -0.25 -0.04 2.39 2.39 7fabH1 GLN 39 HE21 0.02 -0.10 -0.02 -0.04 6.97 6.83 7fabH1 GLN 39 HE22 0.04 0.28 0.08 -0.04 7.69 8.05 7fabH1 PRO 40 HA 0.00 0.20 0.70 -0.51 4.44 4.83 7fabH1 PRO 40 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.17 7fabH1 PRO 40 HB3 0.02 0.21 0.15 -0.04 2.02 2.36 7fabH1 PRO 40 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 7fabH1 PRO 40 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 7fabH1 PRO 40 HD2 0.03 0.13 0.09 -0.04 3.68 3.89 7fabH1 PRO 40 HD3 0.02 0.14 0.01 -0.04 3.65 3.78 7fabH1 PRO 41 HA 0.03 -0.04 0.35 -0.51 4.44 4.28 7fabH1 PRO 41 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 7fabH1 PRO 41 HB3 0.04 -0.01 0.07 -0.04 2.02 2.09 7fabH1 PRO 41 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 7fabH1 PRO 41 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 7fabH1 PRO 41 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 7fabH1 PRO 41 HD3 0.03 0.29 0.17 -0.04 3.65 4.11 7fabH1 GLY 42 H 0.04 0.09 0.18 -0.55 8.43 8.19 7fabH1 GLY 42 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 7fabH1 GLY 42 HA3 0.03 0.02 0.43 -0.51 4.01 3.98 7fabH1 ARG 43 H 0.04 0.51 -0.12 -0.55 8.46 8.33 7fabH1 ARG 43 HA 0.03 0.10 0.86 -0.75 4.34 4.57 7fabH1 ARG 43 HB2 0.03 0.15 -0.02 -0.04 1.90 2.02 7fabH1 ARG 43 HB3 0.04 -0.15 0.12 -0.04 1.80 1.77 7fabH1 ARG 43 HG2 0.03 0.20 -0.46 -0.04 1.67 1.40 7fabH1 ARG 43 HG3 0.03 -0.04 -0.10 -0.04 1.67 1.51 7fabH1 ARG 43 HD2 0.03 -0.10 0.02 -0.04 3.22 3.13 7fabH1 ARG 43 HD3 0.03 0.21 -0.14 -0.04 3.22 3.28 7fabH1 GLY 44 H 0.04 0.05 0.10 -0.55 8.43 8.08 7fabH1 GLY 44 HA2 0.04 0.11 0.66 -0.51 4.01 4.30 7fabH1 GLY 44 HA3 0.04 -0.03 0.36 -0.51 4.01 3.87 7fabH1 LEU 45 H 0.07 0.04 0.17 -0.55 8.37 8.10 7fabH1 LEU 45 HA 0.13 0.26 0.46 -0.75 4.35 4.44 7fabH1 LEU 45 HB2 0.13 -0.06 0.08 -0.04 1.64 1.74 7fabH1 LEU 45 HB3 0.22 -0.02 -0.04 -0.04 1.64 1.76 7fabH1 LEU 45 HG 0.03 -0.02 0.04 -0.04 1.64 1.64 7fabH1 LEU 45 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 7fabH1 LEU 45 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 7fabH1 GLU 46 H 0.17 0.59 0.32 -0.55 8.60 9.13 7fabH1 GLU 46 HA 0.17 0.08 0.91 -0.75 4.29 4.69 7fabH1 GLU 46 HB2 0.09 0.06 -0.12 -0.04 2.09 2.08 7fabH1 GLU 46 HB3 0.08 0.02 0.11 -0.04 1.99 2.15 7fabH1 GLU 46 HG2 0.11 0.10 -0.27 -0.04 2.34 2.24 7fabH1 GLU 46 HG3 0.13 -0.05 0.04 -0.04 2.34 2.41 7fabH1 TRP 47 H 0.37 0.12 0.10 -0.55 7.97 8.02 7fabH1 TRP 47 HA 0.13 0.08 0.70 -0.75 4.62 4.77 7fabH1 TRP 47 HB2 0.10 -0.00 0.07 -0.04 3.23 3.35 7fabH1 TRP 47 HB3 0.08 -0.01 0.07 -0.04 3.23 3.33 7fabH1 TRP 47 HD1 0.07 0.01 -0.04 -0.04 7.22 7.21 7fabH1 TRP 47 HE1 0.15 -0.01 -0.18 -0.04 10.20 10.12 7fabH1 TRP 47 HE3 0.06 -0.02 -0.23 -0.04 7.59 7.35 7fabH1 TRP 47 HZ2 0.38 -0.02 -0.20 -0.04 7.44 7.56 7fabH1 TRP 47 HZ3 0.02 0.06 -0.47 -0.04 7.13 6.70 7fabH1 TRP 47 HH2 -0.03 -0.03 -0.34 -0.04 7.19 6.75 7fabH1 ILE 48 H -0.46 0.50 0.40 -0.55 8.25 8.15 7fabH1 ILE 48 HA -0.18 0.14 0.80 -0.75 4.18 4.18 7fabH1 ILE 48 HB -0.00 0.06 0.05 -0.04 1.89 1.96 7fabH1 ILE 48 HG12 0.02 0.02 -0.16 -0.04 1.49 1.33 7fabH1 ILE 48 HG13 0.04 0.05 -0.28 -0.04 1.21 0.98 7fabH1 ILE 48 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 7fabH1 ILE 48 HD13 0.17 -0.01 -0.25 -0.04 0.88 0.75 7fabH1 GLY 49 H -0.78 0.37 0.40 -0.55 8.43 7.87 7fabH1 GLY 49 HA2 -1.68 0.01 0.43 -0.51 4.01 2.25 7fabH1 GLY 49 HA3 -0.55 0.14 0.61 -0.51 4.01 3.69 7fabH1 TYR 50 H -0.42 0.52 0.38 -0.55 8.29 8.22 7fabH1 TYR 50 HA 0.06 0.37 0.92 -0.75 4.56 5.15 7fabH1 TYR 50 HB2 -0.01 -0.04 -0.21 -0.04 3.06 2.77 7fabH1 TYR 50 HB3 0.23 -0.04 -0.24 -0.04 2.98 2.89 7fabH1 TYR 50 HD2 0.11 0.02 -0.36 -0.04 7.15 6.87 7fabH1 TYR 50 HE2 -0.27 0.01 -0.26 -0.04 6.85 6.30 7fabH1 VAL 51 H 0.19 0.57 0.29 -0.55 8.24 8.74 7fabH1 VAL 51 HA 0.11 0.26 0.78 -0.75 4.13 4.52 7fabH1 VAL 51 HB 0.14 0.00 -0.20 -0.04 2.12 2.01 7fabH1 VAL 51 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 7fabH1 VAL 51 HG23 0.14 0.05 -0.13 -0.04 0.95 0.97 7fabH1 PHE 52 H 0.25 0.70 0.23 -0.55 8.34 8.96 7fabH1 PHE 52 HA 0.11 0.28 0.86 -0.75 4.62 5.11 7fabH1 PHE 52 HB2 0.05 0.06 0.03 -0.04 3.15 3.24 7fabH1 PHE 52 HB3 0.06 -0.17 0.10 -0.04 3.06 3.02 7fabH1 PHE 52 HD2 0.09 0.10 -0.05 -0.04 7.28 7.38 7fabH1 PHE 52 HE2 0.00 -0.02 -0.18 -0.04 7.38 7.14 7fabH1 PHE 52 HZ 0.10 0.06 -0.00 -0.04 7.32 7.44 7fabH1 TYR 53 H -0.18 0.24 0.15 -0.55 8.29 7.95 7fabH1 TYR 53 HA 0.11 0.09 0.27 -0.75 4.56 4.28 7fabH1 TYR 53 HB2 0.15 -0.02 0.06 -0.04 3.06 3.21 7fabH1 TYR 53 HB3 -0.02 0.11 0.08 -0.04 2.98 3.11 7fabH1 TYR 53 HD2 -0.66 -0.02 0.03 -0.04 7.15 6.45 7fabH1 TYR 53 HE2 -0.28 0.04 0.03 -0.04 6.85 6.60 7fabH1 THR 54 H -0.77 0.04 -0.22 -0.55 8.28 6.78 7fabH1 THR 54 HA -0.38 0.13 0.58 -0.75 4.39 3.97 7fabH1 THR 54 HB -0.14 0.05 0.10 -0.04 4.32 4.29 7fabH1 THR 54 HG23 -0.69 0.00 0.03 -0.04 1.22 0.53 7fabH1 GLY 55 H 0.03 0.48 -0.33 -0.55 8.43 8.07 7fabH1 GLY 55 HA2 0.06 0.04 0.26 -0.51 4.01 3.85 7fabH1 GLY 55 HA3 0.02 0.19 0.85 -0.51 4.01 4.57 7fabH1 THR 56 H 0.14 -0.05 -0.17 -0.55 8.28 7.65 7fabH1 THR 56 HA 0.06 0.09 0.48 -0.75 4.39 4.26 7fabH1 THR 56 HB 0.20 -0.11 0.04 -0.04 4.32 4.42 7fabH1 THR 56 HG23 0.08 0.02 -0.11 -0.04 1.22 1.17 7fabH1 THR 57 H -0.03 0.28 0.29 -0.55 8.28 8.28 7fabH1 THR 57 HA -0.28 0.18 0.89 -0.75 4.39 4.42 7fabH1 THR 57 HB -0.01 0.08 -0.30 -0.04 4.32 4.04 7fabH1 THR 57 HG23 -0.04 -0.02 0.00 -0.04 1.22 1.13 7fabH1 LEU 58 H -0.78 0.47 0.33 -0.55 8.37 7.85 7fabH1 LEU 58 HA -0.16 0.13 0.52 -0.75 4.35 4.10 7fabH1 LEU 58 HB2 -0.33 -0.02 -0.20 -0.04 1.64 1.05 7fabH1 LEU 58 HB3 -0.18 -0.06 -0.06 -0.04 1.64 1.31 7fabH1 LEU 58 HG 0.18 -0.00 -0.02 -0.04 1.64 1.76 7fabH1 LEU 58 HD13 0.03 -0.04 0.16 -0.04 0.93 1.05 7fabH1 LEU 58 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 7fabH1 LEU 59 H -0.03 0.27 0.19 -0.55 8.37 8.25 7fabH1 LEU 59 HA -0.50 0.18 1.11 -0.75 4.35 4.38 7fabH1 LEU 59 HB2 -0.17 0.12 0.10 -0.04 1.64 1.64 7fabH1 LEU 59 HB3 -0.18 -0.01 -0.18 -0.04 1.64 1.23 7fabH1 LEU 59 HG -0.07 0.02 -0.09 -0.04 1.64 1.45 7fabH1 LEU 59 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.73 7fabH1 LEU 59 HD23 -0.02 -0.01 -0.32 -0.04 0.89 0.50 7fabH1 ASP 60 H -0.27 0.73 0.27 -0.55 8.40 8.59 7fabH1 ASP 60 HA 0.35 0.06 0.40 -0.75 4.63 4.68 7fabH1 ASP 60 HB2 0.08 0.20 0.11 -0.04 2.71 3.06 7fabH1 ASP 60 HB3 0.02 -0.06 0.20 -0.04 2.70 2.81 7fabH1 PRO 61 HA 0.04 0.06 0.38 -0.51 4.44 4.41 7fabH1 PRO 61 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 7fabH1 PRO 61 HB3 0.05 0.03 0.15 -0.04 2.02 2.20 7fabH1 PRO 61 HG2 0.08 0.03 0.11 -0.04 2.03 2.21 7fabH1 PRO 61 HG3 0.09 0.07 0.15 -0.04 2.03 2.30 7fabH1 PRO 61 HD2 0.14 0.07 0.21 -0.04 3.68 4.05 7fabH1 PRO 61 HD3 0.22 0.17 0.30 -0.04 3.65 4.29 7fabH1 SER 62 H 0.07 0.11 -0.30 -0.55 8.46 7.79 7fabH1 SER 62 HA 0.03 0.13 0.48 -0.75 4.49 4.38 7fabH1 SER 62 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 7fabH1 SER 62 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 7fabH1 LEU 63 H 0.02 0.46 -0.40 -0.55 8.37 7.90 7fabH1 LEU 63 HA 0.01 0.22 0.80 -0.75 4.35 4.61 7fabH1 LEU 63 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 7fabH1 LEU 63 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.66 7fabH1 LEU 63 HG 0.02 -0.10 -0.19 -0.04 1.64 1.33 7fabH1 LEU 63 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 7fabH1 LEU 63 HD23 0.02 0.05 -0.11 -0.04 0.89 0.81 7fabH1 ARG 64 H 0.01 0.37 -0.24 -0.55 8.46 8.05 7fabH1 ARG 64 HA -0.01 -0.05 0.38 -0.75 4.34 3.90 7fabH1 ARG 64 HB2 0.01 0.23 0.24 -0.04 1.90 2.34 7fabH1 ARG 64 HB3 0.01 -0.00 0.12 -0.04 1.80 1.88 7fabH1 ARG 64 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 7fabH1 ARG 64 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 7fabH1 ARG 64 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 7fabH1 ARG 64 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 7fabH1 GLY 65 H -0.02 0.11 0.18 -0.55 8.43 8.16 7fabH1 GLY 65 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 7fabH1 GLY 65 HA3 -0.01 0.15 0.33 -0.51 4.01 3.97 7fabH1 ARG 66 H -0.02 0.54 -0.34 -0.55 8.46 8.08 7fabH1 ARG 66 HA -0.03 0.20 1.01 -0.75 4.34 4.78 7fabH1 ARG 66 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 7fabH1 ARG 66 HB3 -0.03 -0.07 0.15 -0.04 1.80 1.81 7fabH1 ARG 66 HG2 -0.01 -0.02 -0.24 -0.04 1.67 1.35 7fabH1 ARG 66 HG3 -0.01 0.08 -0.18 -0.04 1.67 1.52 7fabH1 ARG 66 HD2 -0.01 0.39 -0.00 -0.04 3.22 3.55 7fabH1 ARG 66 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 7fabH1 VAL 67 H -0.04 0.05 0.02 -0.55 8.24 7.72 7fabH1 VAL 67 HA -0.07 0.34 0.66 -0.75 4.13 4.30 7fabH1 VAL 67 HB -0.07 -0.07 0.05 -0.04 2.12 2.00 7fabH1 VAL 67 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.60 7fabH1 VAL 67 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 7fabH1 THR 68 H -0.07 0.62 0.38 -0.55 8.28 8.66 7fabH1 THR 68 HA -0.03 0.12 0.61 -0.75 4.39 4.35 7fabH1 THR 68 HB -0.04 -0.05 0.06 -0.04 4.32 4.26 7fabH1 THR 68 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 7fabH1 MET 69 H 0.01 0.21 0.10 -0.55 8.47 8.24 7fabH1 MET 69 HA 0.09 0.35 0.95 -0.75 4.52 5.16 7fabH1 MET 69 HB2 0.05 -0.03 0.02 -0.04 2.15 2.15 7fabH1 MET 69 HB3 0.19 0.01 -0.03 -0.04 2.03 2.16 7fabH1 MET 69 HG2 0.15 0.16 0.06 -0.04 2.63 2.96 7fabH1 MET 69 HG3 0.00 -0.11 -0.45 -0.04 2.56 1.96 7fabH1 MET 69 HE3 0.50 0.02 -0.25 -0.04 2.10 2.33 7fabH1 LEU 70 H 0.18 0.55 0.30 -0.55 8.37 8.85 7fabH1 LEU 70 HA 0.10 0.18 0.88 -0.75 4.35 4.75 7fabH1 LEU 70 HB2 0.10 -0.08 -0.03 -0.04 1.64 1.59 7fabH1 LEU 70 HB3 0.07 0.05 -0.03 -0.04 1.64 1.69 7fabH1 LEU 70 HG 0.03 0.00 -0.43 -0.04 1.64 1.20 7fabH1 LEU 70 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 7fabH1 LEU 70 HD23 0.03 0.05 -0.11 -0.04 0.89 0.82 7fabH1 VAL 71 H 0.14 0.27 0.19 -0.55 8.24 8.29 7fabH1 VAL 71 HA 0.33 0.20 0.87 -0.75 4.13 4.78 7fabH1 VAL 71 HB 0.19 0.02 0.06 -0.04 2.12 2.34 7fabH1 VAL 71 HG13 0.34 -0.02 -0.10 -0.04 0.97 1.15 7fabH1 VAL 71 HG23 0.32 0.02 -0.20 -0.04 0.95 1.06 7fabH1 ASN 72 H 0.12 0.78 0.15 -0.55 8.53 9.03 7fabH1 ASN 72 HA 0.02 0.12 0.68 -0.75 4.76 4.83 7fabH1 ASN 72 HB2 0.02 0.12 -0.09 -0.04 2.88 2.89 7fabH1 ASN 72 HB3 -0.02 0.03 0.10 -0.04 2.79 2.86 7fabH1 ASN 72 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 7fabH1 ASN 72 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.72 7fabH1 THR 73 H 0.01 0.25 0.04 -0.55 8.28 8.03 7fabH1 THR 73 HA -0.44 0.08 0.50 -0.75 4.39 3.78 7fabH1 THR 73 HB -0.00 0.05 0.03 -0.04 4.32 4.35 7fabH1 THR 73 HG23 0.25 0.02 0.04 -0.04 1.22 1.48 7fabH1 SER 74 H -0.06 0.07 -0.12 -0.55 8.46 7.80 7fabH1 SER 74 HA -0.07 0.10 0.36 -0.75 4.49 4.13 7fabH1 SER 74 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 7fabH1 SER 74 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.92 7fabH1 LYS 75 H -0.12 0.04 -0.28 -0.55 8.42 7.50 7fabH1 LYS 75 HA -0.09 0.21 0.83 -0.75 4.32 4.52 7fabH1 LYS 75 HB2 -0.09 -0.02 0.03 -0.04 1.87 1.76 7fabH1 LYS 75 HB3 -0.08 0.05 0.05 -0.04 1.79 1.77 7fabH1 LYS 75 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.36 7fabH1 LYS 75 HG3 -0.05 -0.11 -0.10 -0.04 1.46 1.16 7fabH1 LYS 75 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 7fabH1 LYS 75 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.60 7fabH1 LYS 75 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 7fabH1 LYS 75 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 7fabH1 ASN 76 H -0.38 0.21 -0.20 -0.55 8.53 7.61 7fabH1 ASN 76 HA -1.15 -0.07 0.38 -0.75 4.76 3.17 7fabH1 ASN 76 HB2 -0.17 0.23 0.19 -0.04 2.88 3.08 7fabH1 ASN 76 HB3 -0.18 -0.05 0.35 -0.04 2.79 2.87 7fabH1 ASN 76 HD21 -0.10 -0.08 0.00 -0.04 7.03 6.81 7fabH1 ASN 76 HD22 -0.13 0.07 -0.22 -0.04 7.74 7.41 7fabH1 GLN 77 H -0.27 0.38 0.09 -0.55 8.47 8.12 7fabH1 GLN 77 HA -0.05 0.41 1.16 -0.75 4.36 5.13 7fabH1 GLN 77 HB2 -0.05 -0.15 -0.03 -0.04 2.15 1.87 7fabH1 GLN 77 HB3 -0.03 0.00 -0.02 -0.04 2.02 1.94 7fabH1 GLN 77 HG2 -0.09 0.08 -0.02 -0.04 2.40 2.33 7fabH1 GLN 77 HG3 -0.10 0.17 -0.39 -0.04 2.39 2.04 7fabH1 GLN 77 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.77 7fabH1 GLN 77 HE22 -0.06 0.02 -0.10 -0.04 7.69 7.52 7fabH1 PHE 78 H -0.15 0.58 0.39 -0.55 8.34 8.61 7fabH1 PHE 78 HA 0.17 0.15 0.65 -0.75 4.62 4.83 7fabH1 PHE 78 HB2 0.26 0.11 0.16 -0.04 3.15 3.64 7fabH1 PHE 78 HB3 0.23 -0.04 0.00 -0.04 3.06 3.21 7fabH1 PHE 78 HD2 0.07 0.03 -0.26 -0.04 7.28 7.08 7fabH1 PHE 78 HE2 -0.78 0.05 -0.25 -0.04 7.38 6.36 7fabH1 PHE 78 HZ -0.26 -0.03 -0.06 -0.04 7.32 6.93 7fabH1 SER 79 H 0.34 0.59 0.37 -0.55 8.46 9.21 7fabH1 SER 79 HA 0.23 0.27 1.19 -0.75 4.49 5.43 7fabH1 SER 79 HB2 0.06 -0.10 -0.05 -0.04 3.95 3.81 7fabH1 SER 79 HB3 -0.01 0.15 0.05 -0.04 3.93 4.08 7fabH1 LEU 80 H -0.35 0.59 0.39 -0.55 8.37 8.47 7fabH1 LEU 80 HA -0.24 0.20 0.94 -0.75 4.35 4.50 7fabH1 LEU 80 HB2 -1.84 -0.03 -0.07 -0.04 1.64 -0.34 7fabH1 LEU 80 HB3 -1.19 -0.05 0.07 -0.04 1.64 0.43 7fabH1 LEU 80 HG -0.42 0.03 -0.42 -0.04 1.64 0.78 7fabH1 LEU 80 HD13 -0.25 0.01 -0.09 -0.04 0.93 0.56 7fabH1 LEU 80 HD23 -0.52 -0.01 -0.16 -0.04 0.89 0.16 7fabH1 ARG 81 H -0.15 0.58 0.31 -0.55 8.46 8.64 7fabH1 ARG 81 HA -0.17 0.35 0.94 -0.75 4.34 4.70 7fabH1 ARG 81 HB2 -0.07 -0.07 0.12 -0.04 1.90 1.84 7fabH1 ARG 81 HB3 -0.08 0.01 0.00 -0.04 1.80 1.68 7fabH1 ARG 81 HG2 -0.10 0.08 -0.13 -0.04 1.67 1.48 7fabH1 ARG 81 HG3 -0.06 -0.04 -0.24 -0.04 1.67 1.29 7fabH1 ARG 81 HD2 -0.04 -0.04 -0.11 -0.04 3.22 2.99 7fabH1 ARG 81 HD3 -0.05 0.00 -0.07 -0.04 3.22 3.06 7fabH1 LEU 82 H -0.16 0.69 0.21 -0.55 8.37 8.56 7fabH1 LEU 82 HA -0.09 0.29 0.81 -0.75 4.35 4.61 7fabH1 LEU 82 HB2 -0.16 -0.06 -0.15 -0.04 1.64 1.24 7fabH1 LEU 82 HB3 -0.15 -0.08 0.12 -0.04 1.64 1.49 7fabH1 LEU 82 HG -0.03 0.08 -0.15 -0.04 1.64 1.49 7fabH1 LEU 82 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 7fabH1 LEU 82 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 7fabH1 SER 83 H -0.05 0.48 0.23 -0.55 8.46 8.57 7fabH1 SER 83 HA -0.05 0.02 0.68 -0.75 4.49 4.39 7fabH1 SER 83 HB2 -0.03 -0.05 0.04 -0.04 3.95 3.88 7fabH1 SER 83 HB3 -0.04 -0.02 0.00 -0.04 3.93 3.83 7fabH1 SER 84 H -0.03 0.15 -0.02 -0.55 8.46 8.02 7fabH1 SER 84 HA -0.01 0.10 0.31 -0.75 4.49 4.13 7fabH1 SER 84 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 7fabH1 SER 84 HB3 -0.01 -0.05 0.13 -0.04 3.93 3.96 7fabH1 VAL 85 H -0.02 0.52 -0.12 -0.55 8.24 8.07 7fabH1 VAL 85 HA -0.00 0.12 0.37 -0.75 4.13 3.86 7fabH1 VAL 85 HB -0.00 0.03 -0.08 -0.04 2.12 2.03 7fabH1 VAL 85 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 7fabH1 VAL 85 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 7fabH1 THR 86 H 0.02 0.18 0.17 -0.55 8.28 8.10 7fabH1 THR 86 HA 0.02 0.18 0.72 -0.75 4.39 4.55 7fabH1 THR 86 HB 0.02 -0.07 0.18 -0.04 4.32 4.41 7fabH1 THR 86 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 7fabH1 ALA 87 H 0.03 0.17 0.14 -0.55 8.40 8.19 7fabH1 ALA 87 HA 0.05 0.19 0.40 -0.75 4.34 4.22 7fabH1 ALA 87 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 7fabH1 ALA 88 H 0.03 0.02 -0.20 -0.55 8.40 7.70 7fabH1 ALA 88 HA 0.04 0.10 0.43 -0.75 4.34 4.15 7fabH1 ALA 88 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 7fabH1 ASP 89 H 0.05 0.40 -0.40 -0.55 8.40 7.90 7fabH1 ASP 89 HA 0.09 0.14 0.55 -0.75 4.63 4.66 7fabH1 ASP 89 HB2 0.05 0.04 0.02 -0.04 2.71 2.79 7fabH1 ASP 89 HB3 0.12 -0.01 0.04 -0.04 2.70 2.81 7fabH1 THR 90 H 0.07 0.49 -0.19 -0.55 8.28 8.10 7fabH1 THR 90 HA 0.10 0.20 0.62 -0.75 4.39 4.56 7fabH1 THR 90 HB 0.06 0.03 0.23 -0.04 4.32 4.61 7fabH1 THR 90 HG23 0.06 -0.00 0.05 -0.04 1.22 1.28 7fabH1 ALA 91 H 0.18 0.47 0.41 -0.55 8.40 8.91 7fabH1 ALA 91 HA 0.00 0.03 0.48 -0.75 4.34 4.10 7fabH1 ALA 91 HB3 -0.25 0.00 -0.32 -0.04 1.41 0.80 7fabH1 VAL 92 H -0.05 0.59 0.19 -0.55 8.24 8.42 7fabH1 VAL 92 HA -0.01 0.19 0.71 -0.75 4.13 4.26 7fabH1 VAL 92 HB -0.13 0.01 0.11 -0.04 2.12 2.07 7fabH1 VAL 92 HG13 -0.50 -0.01 -0.27 -0.04 0.97 0.15 7fabH1 VAL 92 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.82 7fabH1 TYR 93 H 0.15 0.70 0.23 -0.55 8.29 8.82 7fabH1 TYR 93 HA 0.16 0.20 0.95 -0.75 4.56 5.12 7fabH1 TYR 93 HB2 0.05 0.03 0.14 -0.04 3.06 3.25 7fabH1 TYR 93 HB3 0.21 -0.04 -0.04 -0.04 2.98 3.07 7fabH1 TYR 93 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.01 7fabH1 TYR 93 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.75 7fabH1 TYR 94 H 0.47 0.84 0.33 -0.55 8.29 9.37 7fabH1 TYR 94 HA 0.25 0.06 0.98 -0.75 4.56 5.09 7fabH1 TYR 94 HB2 0.39 -0.06 -0.00 -0.04 3.06 3.34 7fabH1 TYR 94 HB3 0.38 0.05 -0.08 -0.04 2.98 3.29 7fabH1 TYR 94 HD2 0.27 0.06 -0.32 -0.04 7.15 7.12 7fabH1 TYR 94 HE2 0.09 0.09 -0.19 -0.04 6.85 6.80 7fabH1 CYS 95 H 0.03 0.04 0.09 -0.55 8.50 8.11 7fabH1 CYS 95 HA -0.56 0.41 1.12 -0.75 4.58 4.79 7fabH1 CYS 95 HB2 -0.46 0.06 0.06 -0.04 2.97 2.59 7fabH1 CYS 95 HB3 -2.09 0.03 0.01 -0.04 2.97 0.88 7fabH1 ALA 96 H -0.09 0.61 0.30 -0.55 8.40 8.68 7fabH1 ALA 96 HA -0.13 0.20 0.72 -0.75 4.34 4.37 7fabH1 ALA 96 HB3 -0.74 0.00 -0.21 -0.04 1.41 0.43 7fabH1 ARG 97 H -0.19 0.64 0.23 -0.55 8.46 8.59 7fabH1 ARG 97 HA -0.32 0.18 0.89 -0.75 4.34 4.33 7fabH1 ARG 97 HB2 0.07 0.05 -0.03 -0.04 1.90 1.95 7fabH1 ARG 97 HB3 -0.18 -0.13 0.18 -0.04 1.80 1.63 7fabH1 ARG 97 HG2 -0.53 -0.02 -0.36 -0.04 1.67 0.72 7fabH1 ARG 97 HG3 -1.09 0.03 -0.09 -0.04 1.67 0.47 7fabH1 ARG 97 HD2 -1.88 0.02 -0.12 -0.04 3.22 1.19 7fabH1 ARG 97 HD3 -0.30 0.02 -0.11 -0.04 3.22 2.79 7fabH1 ASN 98 H -0.31 0.63 0.16 -0.55 8.53 8.46 7fabH1 ASN 98 HA -0.15 0.16 0.70 -0.75 4.76 4.72 7fabH1 ASN 98 HB2 -0.04 0.02 -0.06 -0.04 2.88 2.76 7fabH1 ASN 98 HB3 -0.06 0.07 0.17 -0.04 2.79 2.92 7fabH1 ASN 98 HD21 -0.07 0.02 -0.09 -0.04 7.03 6.84 7fabH1 ASN 98 HD22 0.05 0.04 -0.12 -0.04 7.74 7.67 7fabH1 LEU 99 H -0.13 0.70 0.11 -0.55 8.37 8.51 7fabH1 LEU 99 HA -0.01 0.13 0.52 -0.75 4.35 4.23 7fabH1 LEU 99 HB2 -0.09 -0.13 -0.25 -0.04 1.64 1.13 7fabH1 LEU 99 HB3 -0.06 0.09 0.09 -0.04 1.64 1.72 7fabH1 LEU 99 HG -0.07 0.04 -0.05 -0.04 1.64 1.51 7fabH1 LEU 99 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.77 7fabH1 LEU 99 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 7fabH1 ILE 100 H -0.29 0.01 -0.64 -0.55 8.25 6.78 7fabH1 ILE 100 HA -0.61 -0.02 0.23 -0.75 4.18 3.03 7fabH1 ILE 100 HB -0.44 0.17 0.30 -0.04 1.89 1.88 7fabH1 ILE 100 HG12 -1.84 -0.09 -0.13 -0.04 1.49 -0.62 7fabH1 ILE 100 HG13 -0.63 0.05 -0.47 -0.04 1.21 0.13 7fabH1 ILE 100 HG23 -0.65 -0.01 -0.10 -0.04 0.93 0.13 7fabH1 ILE 100 HD13 -0.75 -0.00 -0.17 -0.04 0.88 -0.08 7fabH1 ALA 101 H -0.21 0.63 -0.01 -0.55 8.40 8.27 7fabH1 ALA 101 HA -0.13 0.13 0.83 -0.75 4.34 4.41 7fabH1 ALA 101 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 7fabH1 GLY 102 H -0.08 0.10 -0.02 -0.55 8.43 7.89 7fabH1 GLY 102 HA2 -0.05 0.03 0.25 -0.51 4.01 3.73 7fabH1 GLY 102 HA3 -0.06 0.28 0.91 -0.51 4.01 4.63 7fabH1 GLY 103 H -0.08 0.01 -0.11 -0.55 8.43 7.70 7fabH1 GLY 103 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 7fabH1 GLY 103 HA3 -0.01 0.23 0.56 -0.51 4.01 4.28 7fabH1 ILE 104 H 0.06 0.21 0.08 -0.55 8.25 8.05 7fabH1 ILE 104 HA -0.14 0.26 0.78 -0.75 4.18 4.33 7fabH1 ILE 104 HB 0.10 0.03 0.10 -0.04 1.89 2.07 7fabH1 ILE 104 HG12 -0.10 -0.02 -0.19 -0.04 1.49 1.15 7fabH1 ILE 104 HG13 -0.02 -0.12 -0.08 -0.04 1.21 0.95 7fabH1 ILE 104 HG23 -0.80 0.00 -0.30 -0.04 0.93 -0.21 7fabH1 ILE 104 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 7fabH1 ASP 105 H -0.08 0.35 0.23 -0.55 8.40 8.35 7fabH1 ASP 105 HA 0.14 0.18 0.49 -0.75 4.63 4.69 7fabH1 ASP 105 HB2 0.03 0.00 0.04 -0.04 2.71 2.73 7fabH1 ASP 105 HB3 0.00 0.01 -0.10 -0.04 2.70 2.58 7fabH1 VAL 106 H -0.07 0.18 0.11 -0.55 8.24 7.91 7fabH1 VAL 106 HA 0.17 0.22 0.87 -0.75 4.13 4.64 7fabH1 VAL 106 HB -0.01 -0.13 0.05 -0.04 2.12 1.98 7fabH1 VAL 106 HG13 0.08 0.02 -0.22 -0.04 0.97 0.80 7fabH1 VAL 106 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 7fabH1 TRP 107 H 0.33 0.31 0.18 -0.55 7.97 8.24 7fabH1 TRP 107 HA 0.04 0.11 0.97 -0.75 4.62 4.98 7fabH1 TRP 107 HB2 -0.04 0.02 0.05 -0.04 3.23 3.22 7fabH1 TRP 107 HB3 -0.08 0.10 0.02 -0.04 3.23 3.23 7fabH1 TRP 107 HD1 -0.03 -0.04 -0.53 -0.04 7.22 6.58 7fabH1 TRP 107 HE1 -0.04 0.30 -0.13 -0.04 10.20 10.30 7fabH1 TRP 107 HE3 -0.44 0.05 -0.13 -0.04 7.59 7.02 7fabH1 TRP 107 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 7fabH1 TRP 107 HZ3 -0.15 -0.02 -0.16 -0.04 7.13 6.77 7fabH1 TRP 107 HH2 0.00 -0.05 -0.11 -0.04 7.19 6.99 7fabH1 GLY 108 H 0.24 0.55 0.21 -0.55 8.43 8.88 7fabH1 GLY 108 HA2 0.14 0.24 0.77 -0.51 4.01 4.65 7fabH1 GLY 108 HA3 0.15 -0.15 0.31 -0.51 4.01 3.81 7fabH1 GLN 109 H 0.13 0.06 0.23 -0.55 8.47 8.35 7fabH1 GLN 109 HA 0.19 0.13 0.16 -0.75 4.36 4.08 7fabH1 GLN 109 HB2 0.07 0.04 0.14 -0.04 2.15 2.35 7fabH1 GLN 109 HB3 0.08 0.02 0.12 -0.04 2.02 2.19 7fabH1 GLN 109 HG2 0.05 0.01 0.09 -0.04 2.40 2.51 7fabH1 GLN 109 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 7fabH1 GLN 109 HE21 0.07 0.29 0.31 -0.04 6.97 7.61 7fabH1 GLN 109 HE22 0.08 0.02 0.10 -0.04 7.69 7.84 7fabH1 GLY 110 H 0.14 -0.18 -0.04 -0.55 8.43 7.80 7fabH1 GLY 110 HA2 -0.16 0.15 0.32 -0.51 4.01 3.81 7fabH1 GLY 110 HA3 -0.40 0.17 0.60 -0.51 4.01 3.87 7fabH1 SER 111 H 0.03 0.61 0.30 -0.55 8.46 8.85 7fabH1 SER 111 HA -0.01 0.19 0.76 -0.75 4.49 4.69 7fabH1 SER 111 HB2 0.01 0.16 -0.14 -0.04 3.95 3.94 7fabH1 SER 111 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 7fabH1 LEU 112 H -0.02 0.16 0.08 -0.55 8.37 8.05 7fabH1 LEU 112 HA 0.04 0.17 0.76 -0.75 4.35 4.56 7fabH1 LEU 112 HB2 -0.02 -0.05 0.01 -0.04 1.64 1.54 7fabH1 LEU 112 HB3 -0.03 0.01 0.09 -0.04 1.64 1.66 7fabH1 LEU 112 HG -0.02 0.08 -0.36 -0.04 1.64 1.30 7fabH1 LEU 112 HD13 0.01 0.02 -0.18 -0.04 0.93 0.73 7fabH1 LEU 112 HD23 -0.06 -0.01 -0.24 -0.04 0.89 0.55 7fabH1 VAL 113 H 0.13 0.65 0.37 -0.55 8.24 8.85 7fabH1 VAL 113 HA -0.03 0.29 0.85 -0.75 4.13 4.48 7fabH1 VAL 113 HB 0.06 -0.01 0.13 -0.04 2.12 2.26 7fabH1 VAL 113 HG13 -0.10 -0.02 -0.33 -0.04 0.97 0.47 7fabH1 VAL 113 HG23 -0.17 0.06 -0.18 -0.04 0.95 0.62 7fabH1 THR 114 H -0.03 0.84 0.25 -0.55 8.28 8.79 7fabH1 THR 114 HA 0.04 0.07 0.92 -0.75 4.39 4.67 7fabH1 THR 114 HB -0.08 0.06 0.17 -0.04 4.32 4.43 7fabH1 THR 114 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.09 7fabH1 VAL 115 H 0.06 0.18 0.10 -0.55 8.24 8.03 7fabH1 VAL 115 HA 0.03 0.40 0.85 -0.75 4.13 4.65 7fabH1 VAL 115 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 7fabH1 VAL 115 HG13 0.03 -0.02 -0.61 -0.04 0.97 0.32 7fabH1 VAL 115 HG23 0.02 0.01 -0.35 -0.04 0.95 0.59 7fabH1 SER 116 H 0.07 0.68 0.23 -0.55 8.46 8.89 7fabH1 SER 116 HA 0.08 0.03 0.80 -0.75 4.49 4.64 7fabH1 SER 116 HB2 0.24 0.06 -0.37 -0.04 3.95 3.83 7fabH1 SER 116 HB3 0.25 0.11 -0.18 -0.04 3.93 4.08 7fabH1 SER 117 H 0.04 0.11 0.17 -0.55 8.46 8.23 7fabH1 SER 117 HA 0.03 0.15 0.74 -0.75 4.49 4.66 7fabH1 SER 117 HB2 0.00 -0.02 0.09 -0.04 3.95 3.99 7fabH1 SER 117 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 7fabH1 ALA 118 H 0.04 -0.04 -0.14 -0.55 8.40 7.71 7fabH1 ALA 118 HA -0.05 0.03 0.38 -0.75 4.34 3.95 7fabH1 ALA 118 HB3 -0.29 0.01 -0.01 -0.04 1.41 1.09 7fabH1 SER 119 H 0.01 0.04 0.12 -0.55 8.46 8.08 7fabH1 SER 119 HA 0.10 0.07 0.49 -0.75 4.49 4.39 7fabH1 SER 119 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 7fabH1 SER 119 HB3 0.03 -0.06 0.12 -0.04 3.93 3.98 7fabH1 THR 120 H 0.12 0.06 0.10 -0.55 8.28 8.02 7fabH1 THR 120 HA 0.33 0.20 0.52 -0.75 4.39 4.68 7fabH1 THR 120 HB 0.15 -0.01 -0.09 -0.04 4.32 4.34 7fabH1 THR 120 HG23 0.04 0.06 -0.00 -0.04 1.22 1.28 7fabH1 LYS 121 H 0.32 0.56 0.27 -0.55 8.42 9.01 7fabH1 LYS 121 HA 0.12 0.06 0.60 -0.75 4.32 4.35 7fabH1 LYS 121 HB2 0.11 0.03 -0.11 -0.04 1.87 1.86 7fabH1 LYS 121 HB3 0.17 -0.10 0.07 -0.04 1.79 1.89 7fabH1 LYS 121 HG2 0.08 0.35 -0.05 -0.04 1.46 1.80 7fabH1 LYS 121 HG3 0.07 -0.09 0.11 -0.04 1.46 1.51 7fabH1 LYS 121 HD2 0.05 -0.11 -0.01 -0.04 1.69 1.57 7fabH1 LYS 121 HD3 0.06 0.04 -0.02 -0.04 1.68 1.73 7fabH1 LYS 121 HE2 0.04 -0.09 0.02 -0.04 2.99 2.92 7fabH1 LYS 121 HE3 0.04 -0.14 0.01 -0.04 2.99 2.86 7fabH1 GLY 122 H 0.10 0.10 0.08 -0.55 8.43 8.16 7fabH1 GLY 122 HA2 0.11 0.06 0.59 -0.51 4.01 4.26 7fabH1 GLY 122 HA3 0.08 0.02 0.28 -0.51 4.01 3.88 7fabH1 PRO 123 HA 0.04 0.35 0.25 -0.51 4.44 4.57 7fabH1 PRO 123 HB2 -0.06 -0.02 -0.19 -0.04 2.28 1.97 7fabH1 PRO 123 HB3 -0.13 -0.01 -0.21 -0.04 2.02 1.63 7fabH1 PRO 123 HG2 -0.12 -0.01 -0.13 -0.04 2.03 1.73 7fabH1 PRO 123 HG3 -0.23 -0.02 -0.13 -0.04 2.03 1.61 7fabH1 PRO 123 HD2 -0.06 0.05 0.08 -0.04 3.68 3.71 7fabH1 PRO 123 HD3 -0.34 0.12 0.12 -0.04 3.65 3.51 7fabH1 SER 124 H 0.00 0.53 0.25 -0.55 8.46 8.69 7fabH1 SER 124 HA -0.18 0.13 0.83 -0.75 4.49 4.52 7fabH1 SER 124 HB2 -0.08 -0.08 0.09 -0.04 3.95 3.84 7fabH1 SER 124 HB3 -0.36 -0.01 0.04 -0.04 3.93 3.56 7fabH1 VAL 125 H -0.36 0.20 0.07 -0.55 8.24 7.59 7fabH1 VAL 125 HA -0.19 0.32 1.03 -0.75 4.13 4.54 7fabH1 VAL 125 HB -0.18 -0.03 0.04 -0.04 2.12 1.91 7fabH1 VAL 125 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 7fabH1 VAL 125 HG23 -0.14 0.00 -0.24 -0.04 0.95 0.54 7fabH1 PHE 126 H 0.03 0.57 0.31 -0.55 8.34 8.70 7fabH1 PHE 126 HA 0.01 0.20 0.90 -0.75 4.62 4.98 7fabH1 PHE 126 HB2 0.02 -0.07 0.10 -0.04 3.15 3.16 7fabH1 PHE 126 HB3 0.02 0.08 0.08 -0.04 3.06 3.20 7fabH1 PHE 126 HD2 0.01 0.02 -0.02 -0.04 7.28 7.26 7fabH1 PHE 126 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 7fabH1 PHE 126 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 7fabH1 PRO 127 HA 0.12 0.16 0.75 -0.51 4.44 4.96 7fabH1 PRO 127 HB2 0.10 0.02 0.08 -0.04 2.28 2.43 7fabH1 PRO 127 HB3 0.09 0.07 0.06 -0.04 2.02 2.20 7fabH1 PRO 127 HG2 0.10 0.00 0.14 -0.04 2.03 2.23 7fabH1 PRO 127 HG3 0.09 0.06 0.13 -0.04 2.03 2.27 7fabH1 PRO 127 HD2 0.23 0.07 0.27 -0.04 3.68 4.21 7fabH1 PRO 127 HD3 0.12 0.18 0.20 -0.04 3.65 4.11 7fabH1 LEU 128 H 0.14 0.87 0.19 -0.55 8.37 9.02 7fabH1 LEU 128 HA 0.06 0.12 0.79 -0.75 4.35 4.57 7fabH1 LEU 128 HB2 0.09 -0.15 -0.02 -0.04 1.64 1.53 7fabH1 LEU 128 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 7fabH1 LEU 128 HG 0.10 -0.04 -0.42 -0.04 1.64 1.24 7fabH1 LEU 128 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.67 7fabH1 LEU 128 HD23 0.04 0.03 -0.08 -0.04 0.89 0.84 7fabH1 ALA 129 H 0.05 0.15 -0.04 -0.55 8.40 8.01 7fabH1 ALA 129 HA 0.05 0.10 0.55 -0.75 4.34 4.29 7fabH1 ALA 129 HB3 0.04 -0.00 0.14 -0.04 1.41 1.54 7fabH1 PRO 130 HA -0.02 0.32 0.43 -0.51 4.44 4.66 7fabH1 PRO 130 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 7fabH1 PRO 130 HB3 -0.05 0.05 -0.15 -0.04 2.02 1.83 7fabH1 PRO 130 HG2 0.02 -0.03 0.03 -0.04 2.03 2.00 7fabH1 PRO 130 HG3 0.00 0.04 -0.07 -0.04 2.03 1.96 7fabH1 PRO 130 HD2 0.04 0.14 0.03 -0.04 3.68 3.85 7fabH1 PRO 130 HD3 0.00 0.12 0.09 -0.04 3.65 3.81 7fabH1 THR 139 HA -0.03 0.02 0.43 -0.75 4.39 4.06 7fabH1 THR 139 HB -0.04 0.04 -0.07 -0.04 4.32 4.21 7fabH1 THR 139 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 7fabH1 ALA 140 H -0.06 0.47 0.21 -0.55 8.40 8.47 7fabH1 ALA 140 HA -0.04 0.16 1.33 -0.75 4.34 5.03 7fabH1 ALA 140 HB3 -0.05 -0.01 -2.72 -0.04 1.41 -1.41 7fabH1 ALA 141 H -0.05 0.18 0.22 -0.55 8.40 8.21 7fabH1 ALA 141 HA -0.12 0.29 1.04 -0.75 4.34 4.80 7fabH1 ALA 141 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 7fabH1 LEU 142 H -0.22 0.57 0.32 -0.55 8.37 8.49 7fabH1 LEU 142 HA -0.03 0.26 0.55 -0.75 4.35 4.37 7fabH1 LEU 142 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 7fabH1 LEU 142 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 7fabH1 LEU 142 HG -0.42 0.06 0.01 -0.04 1.64 1.25 7fabH1 LEU 142 HD13 -0.33 -0.01 -0.19 -0.04 0.93 0.36 7fabH1 LEU 142 HD23 -0.44 -0.01 -0.18 -0.04 0.89 0.22 7fabH1 GLY 143 H 0.12 0.67 0.34 -0.55 8.43 9.01 7fabH1 GLY 143 HA2 0.38 0.03 0.64 -0.51 4.01 4.55 7fabH1 GLY 143 HA3 0.17 0.08 0.46 -0.51 4.01 4.22 7fabH1 CYS 144 H 0.32 0.61 0.37 -0.55 8.50 9.25 7fabH1 CYS 144 HA 0.13 0.25 0.93 -0.75 4.58 5.14 7fabH1 CYS 144 HB2 0.01 -0.06 0.03 -0.04 2.97 2.91 7fabH1 CYS 144 HB3 -0.03 0.04 -0.16 -0.04 2.97 2.78 7fabH1 LEU 145 H 0.12 0.68 0.24 -0.55 8.37 8.86 7fabH1 LEU 145 HA 0.10 0.15 0.81 -0.75 4.35 4.66 7fabH1 LEU 145 HB2 0.11 0.00 -0.00 -0.04 1.64 1.70 7fabH1 LEU 145 HB3 0.22 -0.01 0.19 -0.04 1.64 2.00 7fabH1 LEU 145 HG 0.23 -0.02 -0.27 -0.04 1.64 1.54 7fabH1 LEU 145 HD13 0.08 0.03 -0.09 -0.04 0.93 0.91 7fabH1 LEU 145 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 7fabH1 VAL 146 H 0.10 0.73 0.26 -0.55 8.24 8.78 7fabH1 VAL 146 HA 0.00 0.16 0.70 -0.75 4.13 4.24 7fabH1 VAL 146 HB 0.08 -0.05 0.11 -0.04 2.12 2.22 7fabH1 VAL 146 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 7fabH1 VAL 146 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.64 7fabH1 LYS 147 H 0.07 0.73 0.24 -0.55 8.42 8.91 7fabH1 LYS 147 HA 0.15 0.01 0.77 -0.75 4.32 4.49 7fabH1 LYS 147 HB2 0.25 0.15 0.08 -0.04 1.87 2.31 7fabH1 LYS 147 HB3 0.19 -0.01 -0.08 -0.04 1.79 1.85 7fabH1 LYS 147 HG2 0.17 -0.03 -0.08 -0.04 1.46 1.48 7fabH1 LYS 147 HG3 0.28 0.00 -0.06 -0.04 1.46 1.65 7fabH1 LYS 147 HD2 0.11 0.02 -0.08 -0.04 1.69 1.70 7fabH1 LYS 147 HD3 0.08 -0.05 0.03 -0.04 1.68 1.70 7fabH1 LYS 147 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 7fabH1 LYS 147 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 7fabH1 ASP 148 H 0.06 0.14 0.23 -0.55 8.40 8.28 7fabH1 ASP 148 HA -0.01 0.04 0.33 -0.75 4.63 4.24 7fabH1 ASP 148 HB2 0.07 0.08 -0.12 -0.04 2.71 2.71 7fabH1 ASP 148 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 7fabH1 TYR 149 H -0.23 0.40 0.16 -0.55 8.29 8.08 7fabH1 TYR 149 HA 0.01 0.37 0.74 -0.75 4.56 4.92 7fabH1 TYR 149 HB2 -0.56 0.13 -0.05 -0.04 3.06 2.53 7fabH1 TYR 149 HB3 -0.20 -0.05 -0.41 -0.04 2.98 2.27 7fabH1 TYR 149 HD2 -0.05 0.12 -0.52 -0.04 7.15 6.66 7fabH1 TYR 149 HE2 -0.06 -0.06 -0.28 -0.04 6.85 6.40 7fabH1 PHE 150 H 0.34 0.63 0.28 -0.55 8.34 9.04 7fabH1 PHE 150 HA 0.30 -0.02 0.62 -0.75 4.62 4.76 7fabH1 PHE 150 HB2 0.08 0.02 -0.28 -0.04 3.15 2.93 7fabH1 PHE 150 HB3 0.11 0.04 -0.03 -0.04 3.06 3.14 7fabH1 PHE 150 HD2 0.13 0.09 -0.13 -0.04 7.28 7.34 7fabH1 PHE 150 HE2 0.11 0.01 -0.13 -0.04 7.38 7.34 7fabH1 PHE 150 HZ 0.08 -0.07 -0.07 -0.04 7.32 7.22 7fabH1 PRO 151 HA -0.81 0.03 0.33 -0.51 4.44 3.48 7fabH1 PRO 151 HB2 -0.39 0.02 0.12 -0.04 2.28 1.99 7fabH1 PRO 151 HB3 -1.11 -0.02 0.05 -0.04 2.02 0.90 7fabH1 PRO 151 HG2 -0.18 0.29 -0.11 -0.04 2.03 1.99 7fabH1 PRO 151 HG3 -0.21 0.02 -0.07 -0.04 2.03 1.73 7fabH1 PRO 151 HD2 -0.09 0.02 0.30 -0.04 3.68 3.87 7fabH1 PRO 151 HD3 -0.12 0.07 -0.01 -0.04 3.65 3.54 7fabH1 GLU 152 H -0.37 0.06 0.07 -0.55 8.60 7.82 7fabH1 GLU 152 HA 0.05 0.03 0.50 -0.75 4.29 4.12 7fabH1 GLU 152 HB2 -0.25 0.01 0.05 -0.04 2.09 1.86 7fabH1 GLU 152 HB3 -0.15 0.01 0.07 -0.04 1.99 1.88 7fabH1 GLU 152 HG2 -1.38 -0.02 -0.05 -0.04 2.34 0.85 7fabH1 GLU 152 HG3 -0.79 0.02 -0.01 -0.04 2.34 1.53 7fabH1 PRO 153 HA -0.01 -0.01 0.36 -0.51 4.44 4.28 7fabH1 PRO 153 HB2 -0.02 0.11 0.08 -0.04 2.28 2.41 7fabH1 PRO 153 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 7fabH1 PRO 153 HG2 -0.04 0.00 -0.08 -0.04 2.03 1.87 7fabH1 PRO 153 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 7fabH1 PRO 153 HD2 -0.07 0.07 0.40 -0.04 3.68 4.03 7fabH1 PRO 153 HD3 -0.06 0.12 -0.02 -0.04 3.65 3.64 7fabH1 VAL 154 H -0.06 0.23 0.19 -0.55 8.24 8.05 7fabH1 VAL 154 HA -0.07 0.24 0.85 -0.75 4.13 4.40 7fabH1 VAL 154 HB -0.77 0.02 -0.16 -0.04 2.12 1.16 7fabH1 VAL 154 HG13 -0.21 -0.02 -0.14 -0.04 0.97 0.56 7fabH1 VAL 154 HG23 -0.27 0.01 -0.12 -0.04 0.95 0.52 7fabH1 THR 155 H -0.06 0.59 0.32 -0.55 8.28 8.58 7fabH1 THR 155 HA -0.02 0.15 0.87 -0.75 4.39 4.64 7fabH1 THR 155 HB -0.04 -0.04 0.19 -0.04 4.32 4.38 7fabH1 THR 155 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.03 7fabH1 VAL 156 H -0.00 0.25 0.11 -0.55 8.24 8.05 7fabH1 VAL 156 HA -0.12 0.39 1.07 -0.75 4.13 4.73 7fabH1 VAL 156 HB 0.04 -0.03 0.06 -0.04 2.12 2.16 7fabH1 VAL 156 HG13 -0.21 0.00 -0.14 -0.04 0.97 0.58 7fabH1 VAL 156 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.61 7fabH1 SER 157 H -0.14 0.51 0.30 -0.55 8.46 8.58 7fabH1 SER 157 HA 0.09 0.26 0.70 -0.75 4.49 4.78 7fabH1 SER 157 HB2 0.05 -0.07 0.09 -0.04 3.95 3.97 7fabH1 SER 157 HB3 0.02 0.10 -0.01 -0.04 3.93 4.00 7fabH1 TRP 158 H 0.26 0.37 0.15 -0.55 7.97 8.21 7fabH1 TRP 158 HA 0.05 0.34 1.05 -0.75 4.62 5.30 7fabH1 TRP 158 HB2 0.06 0.15 0.08 -0.04 3.23 3.48 7fabH1 TRP 158 HB3 0.09 -0.01 0.00 -0.04 3.23 3.28 7fabH1 TRP 158 HD1 0.04 0.03 -0.30 -0.04 7.22 6.95 7fabH1 TRP 158 HE1 0.05 -0.03 -0.32 -0.04 10.20 9.85 7fabH1 TRP 158 HE3 0.15 -0.07 -0.22 -0.04 7.59 7.40 7fabH1 TRP 158 HZ2 0.03 0.06 -0.18 -0.04 7.44 7.31 7fabH1 TRP 158 HZ3 0.11 -0.01 -0.32 -0.04 7.13 6.88 7fabH1 TRP 158 HH2 0.03 0.04 -0.32 -0.04 7.19 6.90 7fabH1 ASN 159 H 0.14 0.73 0.27 -0.55 8.53 9.13 7fabH1 ASN 159 HA 0.08 0.06 0.34 -0.75 4.76 4.48 7fabH1 ASN 159 HB2 0.16 0.01 -0.21 -0.04 2.88 2.80 7fabH1 ASN 159 HB3 0.08 0.06 0.18 -0.04 2.79 3.06 7fabH1 ASN 159 HD21 0.00 0.43 0.15 -0.04 7.03 7.58 7fabH1 ASN 159 HD22 0.08 -0.04 -0.02 -0.04 7.74 7.72 7fabH1 SER 160 H 0.01 0.10 -0.18 -0.55 8.46 7.85 7fabH1 SER 160 HA 0.00 0.02 0.18 -0.75 4.49 3.93 7fabH1 SER 160 HB2 0.02 0.12 -0.19 -0.04 3.95 3.85 7fabH1 SER 160 HB3 0.01 0.05 0.15 -0.04 3.93 4.09 7fabH1 GLY 161 H 0.07 0.12 -0.52 -0.55 8.43 7.56 7fabH1 GLY 161 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 7fabH1 GLY 161 HA3 0.04 0.14 0.59 -0.51 4.01 4.27 7fabH1 ALA 162 H 0.07 0.61 -0.23 -0.55 8.40 8.31 7fabH1 ALA 162 HA 0.05 0.04 0.35 -0.75 4.34 4.02 7fabH1 ALA 162 HB3 0.05 -0.03 0.11 -0.04 1.41 1.50 7fabH1 LEU 163 H 0.15 0.44 -0.15 -0.55 8.37 8.25 7fabH1 LEU 163 HA 0.08 0.07 0.71 -0.75 4.35 4.45 7fabH1 LEU 163 HB2 0.19 -0.04 -0.09 -0.04 1.64 1.65 7fabH1 LEU 163 HB3 0.22 -0.06 0.01 -0.04 1.64 1.77 7fabH1 LEU 163 HG 0.12 0.01 -0.04 -0.04 1.64 1.68 7fabH1 LEU 163 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 7fabH1 LEU 163 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 7fabH1 THR 164 H 0.05 0.01 0.22 -0.55 8.28 8.00 7fabH1 THR 164 HA 0.07 0.18 0.79 -0.75 4.39 4.68 7fabH1 THR 164 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 7fabH1 THR 164 HG23 0.05 0.04 -0.06 -0.04 1.22 1.21 7fabH1 SER 165 H 0.02 -0.05 0.18 -0.55 8.46 8.05 7fabH1 SER 165 HA -0.01 0.03 0.44 -0.75 4.49 4.20 7fabH1 SER 165 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 7fabH1 SER 165 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 7fabH1 GLY 166 H -0.02 0.16 0.31 -0.55 8.43 8.33 7fabH1 GLY 166 HA2 -0.03 0.01 0.33 -0.51 4.01 3.80 7fabH1 GLY 166 HA3 -0.05 0.10 0.32 -0.51 4.01 3.87 7fabH1 VAL 167 H -0.02 0.28 -0.02 -0.55 8.24 7.93 7fabH1 VAL 167 HA -0.10 0.21 0.83 -0.75 4.13 4.32 7fabH1 VAL 167 HB 0.06 0.04 0.08 -0.04 2.12 2.25 7fabH1 VAL 167 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.92 7fabH1 VAL 167 HG23 -0.06 0.01 -0.35 -0.04 0.95 0.50 7fabH1 HIS 168 H 0.13 0.76 0.29 -0.55 8.41 9.04 7fabH1 HIS 168 HA -0.03 0.15 0.83 -0.75 4.63 4.82 7fabH1 HIS 168 HB2 -0.04 0.01 -0.14 -0.04 3.26 3.05 7fabH1 HIS 168 HB3 0.09 -0.04 0.11 -0.04 3.20 3.32 7fabH1 HIS 168 HD2 -0.28 0.20 -0.28 -0.04 6.97 6.56 7fabH1 HIS 168 HE1 -0.51 -0.03 -0.03 -0.04 7.75 7.13 7fabH1 THR 169 H 0.20 0.19 0.09 -0.55 8.28 8.21 7fabH1 THR 169 HA 0.25 0.12 1.03 -0.75 4.39 5.04 7fabH1 THR 169 HB 0.13 0.00 0.17 -0.04 4.32 4.58 7fabH1 THR 169 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 7fabH1 PHE 170 H 0.39 0.56 0.36 -0.55 8.34 9.10 7fabH1 PHE 170 HA 0.02 0.12 0.72 -0.75 4.62 4.72 7fabH1 PHE 170 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.23 7fabH1 PHE 170 HB3 -0.02 0.10 0.09 -0.04 3.06 3.19 7fabH1 PHE 170 HD2 -0.14 0.07 -0.00 -0.04 7.28 7.16 7fabH1 PHE 170 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.08 7fabH1 PHE 170 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.03 7fabH1 PRO 171 HA 0.11 -0.01 0.58 -0.51 4.44 4.60 7fabH1 PRO 171 HB2 0.12 0.03 0.06 -0.04 2.28 2.45 7fabH1 PRO 171 HB3 0.09 0.01 0.12 -0.04 2.02 2.21 7fabH1 PRO 171 HG2 0.08 0.02 0.10 -0.04 2.03 2.19 7fabH1 PRO 171 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 7fabH1 PRO 171 HD2 0.19 0.07 0.23 -0.04 3.68 4.13 7fabH1 PRO 171 HD3 0.05 0.16 0.26 -0.04 3.65 4.07 7fabH1 ALA 172 H 0.12 0.03 0.18 -0.55 8.40 8.19 7fabH1 ALA 172 HA 0.16 0.16 0.66 -0.75 4.34 4.57 7fabH1 ALA 172 HB3 0.20 -0.03 0.03 -0.04 1.41 1.57 7fabH1 VAL 173 H 0.12 0.59 0.42 -0.55 8.24 8.82 7fabH1 VAL 173 HA 0.08 0.15 0.83 -0.75 4.13 4.44 7fabH1 VAL 173 HB 0.05 0.05 0.04 -0.04 2.12 2.22 7fabH1 VAL 173 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 7fabH1 VAL 173 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 7fabH1 LEU 174 H 0.01 0.20 0.08 -0.55 8.37 8.12 7fabH1 LEU 174 HA -0.45 0.16 0.74 -0.75 4.35 4.05 7fabH1 LEU 174 HB2 -0.19 -0.00 -0.01 -0.04 1.64 1.39 7fabH1 LEU 174 HB3 -0.08 -0.03 0.12 -0.04 1.64 1.60 7fabH1 LEU 174 HG -0.19 0.04 -0.25 -0.04 1.64 1.21 7fabH1 LEU 174 HD13 -0.76 0.02 -0.25 -0.04 0.93 -0.10 7fabH1 LEU 174 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 7fabH1 GLN 175 H -0.20 0.72 0.19 -0.55 8.47 8.64 7fabH1 GLN 175 HA -0.06 0.14 0.66 -0.75 4.36 4.34 7fabH1 GLN 175 HB2 -0.09 -0.06 0.07 -0.04 2.15 2.04 7fabH1 GLN 175 HB3 -0.05 -0.08 0.10 -0.04 2.02 1.95 7fabH1 GLN 175 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.26 7fabH1 GLN 175 HG3 -0.07 0.10 -0.07 -0.04 2.39 2.31 7fabH1 GLN 175 HE21 -0.03 -0.07 -0.24 -0.04 6.97 6.59 7fabH1 GLN 175 HE22 -0.09 0.24 -0.58 -0.04 7.69 7.22 7fabH1 SER 176 H -0.05 0.16 0.15 -0.55 8.46 8.17 7fabH1 SER 176 HA -0.06 0.12 0.43 -0.75 4.49 4.23 7fabH1 SER 176 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.94 7fabH1 SER 176 HB3 -0.04 0.04 0.06 -0.04 3.93 3.96 7fabH1 SER 177 H -0.06 0.03 -0.31 -0.55 8.46 7.57 7fabH1 SER 177 HA -0.06 0.11 0.49 -0.75 4.49 4.28 7fabH1 SER 177 HB2 -0.05 0.07 0.04 -0.04 3.95 3.96 7fabH1 SER 177 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.90 7fabH1 GLY 178 H -0.12 0.64 -0.40 -0.55 8.43 8.01 7fabH1 GLY 178 HA2 -0.16 0.00 0.24 -0.51 4.01 3.58 7fabH1 GLY 178 HA3 -0.18 0.11 0.66 -0.51 4.01 4.09 7fabH1 LEU 179 H -0.13 -0.06 -0.25 -0.55 8.37 7.38 7fabH1 LEU 179 HA -0.01 0.27 0.69 -0.75 4.35 4.54 7fabH1 LEU 179 HB2 -0.06 -0.14 -0.08 -0.04 1.64 1.32 7fabH1 LEU 179 HB3 -0.02 0.01 -0.15 -0.04 1.64 1.44 7fabH1 LEU 179 HG -0.07 0.02 -0.34 -0.04 1.64 1.20 7fabH1 LEU 179 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 7fabH1 LEU 179 HD23 0.04 0.04 -0.33 -0.04 0.89 0.60 7fabH1 TYR 180 H -0.12 0.74 0.32 -0.55 8.29 8.67 7fabH1 TYR 180 HA -0.17 0.34 0.99 -0.75 4.56 4.97 7fabH1 TYR 180 HB2 -1.42 0.05 -0.01 -0.04 3.06 1.64 7fabH1 TYR 180 HB3 -0.45 -0.02 -0.03 -0.04 2.98 2.45 7fabH1 TYR 180 HD2 -0.06 0.11 -0.13 -0.04 7.15 7.03 7fabH1 TYR 180 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 7fabH1 SER 181 H 0.03 0.50 0.42 -0.55 8.46 8.86 7fabH1 SER 181 HA 0.15 0.29 0.74 -0.75 4.49 4.91 7fabH1 SER 181 HB2 0.05 -0.04 0.12 -0.04 3.95 4.04 7fabH1 SER 181 HB3 0.09 0.09 0.12 -0.04 3.93 4.19 7fabH1 LEU 182 H 0.24 0.64 0.34 -0.55 8.37 9.05 7fabH1 LEU 182 HA 0.13 0.15 0.35 -0.75 4.35 4.23 7fabH1 LEU 182 HB2 0.17 0.19 0.06 -0.04 1.64 2.02 7fabH1 LEU 182 HB3 0.22 -0.05 0.02 -0.04 1.64 1.78 7fabH1 LEU 182 HG 0.18 -0.05 -0.10 -0.04 1.64 1.64 7fabH1 LEU 182 HD13 0.09 -0.01 -0.34 -0.04 0.93 0.64 7fabH1 LEU 182 HD23 0.12 0.04 -0.03 -0.04 0.89 0.99 7fabH1 SER 183 H 0.13 0.31 0.19 -0.55 8.46 8.53 7fabH1 SER 183 HA 0.10 0.30 1.16 -0.75 4.49 5.30 7fabH1 SER 183 HB2 -0.10 -0.03 0.03 -0.04 3.95 3.81 7fabH1 SER 183 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 7fabH1 SER 184 H 0.18 0.58 0.37 -0.55 8.46 9.04 7fabH1 SER 184 HA 0.28 0.21 0.99 -0.75 4.49 5.22 7fabH1 SER 184 HB2 0.21 -0.01 -0.02 -0.04 3.95 4.10 7fabH1 SER 184 HB3 0.35 -0.06 0.09 -0.04 3.93 4.27 7fabH1 VAL 185 H 0.22 0.59 0.25 -0.55 8.24 8.75 7fabH1 VAL 185 HA 0.05 0.26 1.07 -0.75 4.13 4.75 7fabH1 VAL 185 HB 0.04 -0.05 -0.24 -0.04 2.12 1.83 7fabH1 VAL 185 HG13 0.21 0.03 -0.00 -0.04 0.97 1.16 7fabH1 VAL 185 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 7fabH1 VAL 186 H -0.37 0.66 0.36 -0.55 8.24 8.34 7fabH1 VAL 186 HA -0.24 0.43 0.87 -0.75 4.13 4.44 7fabH1 VAL 186 HB -1.17 -0.09 -0.23 -0.04 2.12 0.59 7fabH1 VAL 186 HG13 -1.17 -0.01 -0.11 -0.04 0.97 -0.36 7fabH1 VAL 186 HG23 -0.37 0.02 -0.25 -0.04 0.95 0.31 7fabH1 THR 187 H -0.14 0.55 0.26 -0.55 8.28 8.40 7fabH1 THR 187 HA -0.13 0.19 0.98 -0.75 4.39 4.68 7fabH1 THR 187 HB -0.06 -0.03 0.18 -0.04 4.32 4.37 7fabH1 THR 187 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 7fabH1 VAL 188 H -0.15 0.70 0.28 -0.55 8.24 8.52 7fabH1 VAL 188 HA -0.09 0.22 0.91 -0.75 4.13 4.41 7fabH1 VAL 188 HB -0.09 0.02 -0.02 -0.04 2.12 1.99 7fabH1 VAL 188 HG13 -0.56 -0.00 -0.32 -0.04 0.97 0.04 7fabH1 VAL 188 HG23 -0.24 0.02 -0.18 -0.04 0.95 0.50 7fabH1 PRO 189 HA -0.01 0.11 0.69 -0.51 4.44 4.73 7fabH1 PRO 189 HB2 0.02 -0.08 0.06 -0.04 2.28 2.25 7fabH1 PRO 189 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 7fabH1 PRO 189 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 7fabH1 PRO 189 HG3 -0.00 0.09 0.06 -0.04 2.03 2.13 7fabH1 PRO 189 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 7fabH1 PRO 189 HD3 -0.02 0.23 0.19 -0.04 3.65 4.02 7fabH1 SER 190 H -0.00 0.26 0.19 -0.55 8.46 8.36 7fabH1 SER 190 HA 0.00 0.09 0.20 -0.75 4.49 4.03 7fabH1 SER 190 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 7fabH1 SER 190 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 7fabH1 SER 191 H 0.01 0.05 -0.23 -0.55 8.46 7.74 7fabH1 SER 191 HA 0.02 0.10 0.41 -0.75 4.49 4.26 7fabH1 SER 191 HB2 0.02 0.04 -0.08 -0.04 3.95 3.88 7fabH1 SER 191 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 7fabH1 SER 192 H 0.05 0.39 -0.35 -0.55 8.46 8.01 7fabH1 SER 192 HA 0.05 0.04 0.51 -0.75 4.49 4.33 7fabH1 SER 192 HB2 0.17 0.16 0.00 -0.04 3.95 4.24 7fabH1 SER 192 HB3 0.12 -0.06 0.07 -0.04 3.93 4.01 7fabH1 LEU 193 H 0.07 0.35 -0.33 -0.55 8.37 7.91 7fabH1 LEU 193 HA 0.16 0.08 0.27 -0.75 4.35 4.11 7fabH1 LEU 193 HB2 0.04 0.17 0.18 -0.04 1.64 1.99 7fabH1 LEU 193 HB3 0.05 -0.00 0.21 -0.04 1.64 1.86 7fabH1 LEU 193 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 7fabH1 LEU 193 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 7fabH1 LEU 193 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 7fabH1 GLY 194 H 0.06 0.49 0.40 -0.55 8.43 8.84 7fabH1 GLY 194 HA2 0.03 0.02 0.49 -0.51 4.01 4.04 7fabH1 GLY 194 HA3 0.03 0.06 0.26 -0.51 4.01 3.84 7fabH1 THR 195 H 0.02 0.21 -0.00 -0.55 8.28 7.96 7fabH1 THR 195 HA -0.00 0.10 0.62 -0.75 4.39 4.35 7fabH1 THR 195 HB -0.00 -0.03 -0.02 -0.04 4.32 4.22 7fabH1 THR 195 HG23 0.00 -0.01 0.03 -0.04 1.22 1.19 7fabH1 GLN 196 H -0.02 0.57 0.22 -0.55 8.47 8.69 7fabH1 GLN 196 HA -0.12 0.14 0.94 -0.75 4.36 4.57 7fabH1 GLN 196 HB2 -0.05 -0.07 0.08 -0.04 2.15 2.07 7fabH1 GLN 196 HB3 -0.50 0.02 -0.15 -0.04 2.02 1.35 7fabH1 GLN 196 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 7fabH1 GLN 196 HG3 -0.05 -0.03 -0.01 -0.04 2.39 2.25 7fabH1 GLN 196 HE21 -0.09 -0.01 0.04 -0.04 6.97 6.87 7fabH1 GLN 196 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.53 7fabH1 THR 197 H -0.23 0.13 0.12 -0.55 8.28 7.76 7fabH1 THR 197 HA -0.17 0.20 0.76 -0.75 4.39 4.43 7fabH1 THR 197 HB -0.09 -0.04 0.04 -0.04 4.32 4.20 7fabH1 THR 197 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 7fabH1 TYR 198 H 0.08 0.33 0.10 -0.55 8.29 8.24 7fabH1 TYR 198 HA 0.25 0.11 0.85 -0.75 4.56 5.01 7fabH1 TYR 198 HB2 0.18 0.15 0.17 -0.04 3.06 3.52 7fabH1 TYR 198 HB3 0.35 -0.01 -0.02 -0.04 2.98 3.26 7fabH1 TYR 198 HD2 0.06 0.03 -0.09 -0.04 7.15 7.11 7fabH1 TYR 198 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 7fabH1 ILE 199 H 0.30 0.16 0.09 -0.55 8.25 8.25 7fabH1 ILE 199 HA 0.05 0.35 0.88 -0.75 4.18 4.70 7fabH1 ILE 199 HB 0.04 -0.13 0.07 -0.04 1.89 1.83 7fabH1 ILE 199 HG12 0.03 0.05 -0.11 -0.04 1.49 1.41 7fabH1 ILE 199 HG13 0.05 -0.08 -0.43 -0.04 1.21 0.71 7fabH1 ILE 199 HG23 -0.06 0.01 -0.30 -0.04 0.93 0.54 7fabH1 ILE 199 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 7fabH1 CYS 200 H -0.36 0.60 0.19 -0.55 8.50 8.39 7fabH1 CYS 200 HA -1.08 0.27 1.11 -0.75 4.58 4.12 7fabH1 CYS 200 HB2 -1.04 0.04 -0.01 -0.04 2.97 1.92 7fabH1 CYS 200 HB3 -2.26 -0.02 -0.05 -0.04 2.97 0.60 7fabH1 ASN 201 H -0.38 0.72 0.28 -0.55 8.53 8.61 7fabH1 ASN 201 HA -0.15 0.20 0.83 -0.75 4.76 4.89 7fabH1 ASN 201 HB2 -0.11 -0.09 0.10 -0.04 2.88 2.74 7fabH1 ASN 201 HB3 -0.09 0.08 -0.02 -0.04 2.79 2.72 7fabH1 ASN 201 HD21 -0.05 -0.09 -0.15 -0.04 7.03 6.70 7fabH1 ASN 201 HD22 -0.08 0.12 -0.15 -0.04 7.74 7.59 7fabH1 VAL 202 H -0.13 0.77 0.33 -0.55 8.24 8.66 7fabH1 VAL 202 HA -0.13 0.31 0.97 -0.75 4.13 4.53 7fabH1 VAL 202 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 7fabH1 VAL 202 HG13 -0.14 -0.00 -0.17 -0.04 0.97 0.62 7fabH1 VAL 202 HG23 -0.17 -0.01 -0.26 -0.04 0.95 0.47 7fabH1 ASN 203 H -0.08 0.61 0.30 -0.55 8.53 8.82 7fabH1 ASN 203 HA -0.04 0.25 1.05 -0.75 4.76 5.27 7fabH1 ASN 203 HB2 -0.05 0.00 -0.14 -0.04 2.88 2.65 7fabH1 ASN 203 HB3 -0.05 -0.02 0.15 -0.04 2.79 2.83 7fabH1 ASN 203 HD21 -0.04 -0.01 -0.14 -0.04 7.03 6.79 7fabH1 ASN 203 HD22 -0.04 0.10 -0.07 -0.04 7.74 7.69 7fabH1 HIS 204 H 0.02 0.82 0.21 -0.55 8.41 8.92 7fabH1 HIS 204 HA -0.13 0.22 0.96 -0.75 4.63 4.93 7fabH1 HIS 204 HB2 -0.17 -0.01 0.01 -0.04 3.26 3.05 7fabH1 HIS 204 HB3 -0.08 -0.05 0.23 -0.04 3.20 3.26 7fabH1 HIS 204 HD2 -0.21 0.20 0.02 -0.04 6.97 6.93 7fabH1 HIS 204 HE1 0.10 0.25 -0.18 -0.04 7.75 7.87 7fabH1 LYS 205 H -0.12 0.25 -0.05 -0.55 8.42 7.95 7fabH1 LYS 205 HA -0.10 0.00 0.29 -0.75 4.32 3.76 7fabH1 LYS 205 HB2 -0.11 0.09 0.14 -0.04 1.87 1.95 7fabH1 LYS 205 HB3 -0.09 0.03 0.06 -0.04 1.79 1.75 7fabH1 LYS 205 HG2 -0.06 -0.00 0.01 -0.04 1.46 1.37 7fabH1 LYS 205 HG3 -0.06 -0.07 -0.05 -0.04 1.46 1.23 7fabH1 LYS 205 HD2 -0.05 0.03 0.01 -0.04 1.69 1.65 7fabH1 LYS 205 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 7fabH1 LYS 205 HE2 -0.06 0.06 0.01 -0.04 2.99 2.96 7fabH1 LYS 205 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 7fabH1 PRO 206 HA -0.15 -0.01 0.38 -0.51 4.44 4.14 7fabH1 PRO 206 HB2 -0.38 0.11 -0.03 -0.04 2.28 1.94 7fabH1 PRO 206 HB3 -0.16 -0.04 0.08 -0.04 2.02 1.86 7fabH1 PRO 206 HG2 -0.25 0.26 -0.16 -0.04 2.03 1.84 7fabH1 PRO 206 HG3 -0.18 -0.04 0.05 -0.04 2.03 1.82 7fabH1 PRO 206 HD2 -0.86 0.13 -0.14 -0.04 3.68 2.76 7fabH1 PRO 206 HD3 -0.25 0.04 0.12 -0.04 3.65 3.51 7fabH1 SER 207 H -0.33 0.27 -0.29 -0.55 8.46 7.57 7fabH1 SER 207 HA -0.00 0.19 0.90 -0.75 4.49 4.83 7fabH1 SER 207 HB2 0.10 -0.03 0.01 -0.04 3.95 3.99 7fabH1 SER 207 HB3 0.17 -0.00 -0.22 -0.04 3.93 3.83 7fabH1 ASN 208 H -0.09 0.43 -0.17 -0.55 8.53 8.15 7fabH1 ASN 208 HA -0.04 -0.01 0.29 -0.75 4.76 4.23 7fabH1 ASN 208 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 7fabH1 ASN 208 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.79 7fabH1 ASN 208 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 7fabH1 ASN 208 HD22 -0.02 0.06 -0.25 -0.04 7.74 7.49 7fabH1 THR 209 H 0.01 0.36 -0.06 -0.55 8.28 8.04 7fabH1 THR 209 HA -0.00 0.21 0.93 -0.75 4.39 4.78 7fabH1 THR 209 HB 0.05 -0.10 0.05 -0.04 4.32 4.27 7fabH1 THR 209 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 7fabH1 LYS 210 H -0.02 0.29 0.14 -0.55 8.42 8.27 7fabH1 LYS 210 HA -0.04 0.34 1.07 -0.75 4.32 4.93 7fabH1 LYS 210 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 7fabH1 LYS 210 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 7fabH1 LYS 210 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 7fabH1 LYS 210 HG3 -0.03 -0.03 -0.28 -0.04 1.46 1.08 7fabH1 LYS 210 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 7fabH1 LYS 210 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 7fabH1 LYS 210 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 7fabH1 LYS 210 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 7fabH1 VAL 211 H -0.08 0.56 0.26 -0.55 8.24 8.44 7fabH1 VAL 211 HA -0.06 0.19 0.96 -0.75 4.13 4.47 7fabH1 VAL 211 HB -0.11 -0.07 0.04 -0.04 2.12 1.94 7fabH1 VAL 211 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 7fabH1 VAL 211 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.68 7fabH1 ASP 212 H -0.06 0.23 0.13 -0.55 8.40 8.15 7fabH1 ASP 212 HA -0.11 0.32 0.98 -0.75 4.63 5.07 7fabH1 ASP 212 HB2 -0.05 0.00 0.12 -0.04 2.71 2.75 7fabH1 ASP 212 HB3 -0.05 -0.02 -0.05 -0.04 2.70 2.53 7fabH1 LYS 213 H -0.13 0.58 0.16 -0.55 8.42 8.48 7fabH1 LYS 213 HA -0.04 0.13 0.82 -0.75 4.32 4.47 7fabH1 LYS 213 HB2 -0.08 0.03 -0.16 -0.04 1.87 1.62 7fabH1 LYS 213 HB3 -0.11 -0.04 0.01 -0.04 1.79 1.61 7fabH1 LYS 213 HG2 -0.02 -0.03 -0.27 -0.04 1.46 1.10 7fabH1 LYS 213 HG3 0.00 0.05 -0.39 -0.04 1.46 1.09 7fabH1 LYS 213 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 7fabH1 LYS 213 HD3 -0.01 -0.06 0.14 -0.04 1.68 1.71 7fabH1 LYS 213 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 7fabH1 LYS 213 HE3 -0.06 0.14 -0.03 -0.04 2.99 3.00 7fabH1 LYS 214 H 0.00 0.16 0.11 -0.55 8.42 8.14 7fabH1 LYS 214 HA 0.06 0.13 0.79 -0.75 4.32 4.55 7fabH1 LYS 214 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 7fabH1 LYS 214 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 7fabH1 LYS 214 HG2 0.08 0.11 -0.19 -0.04 1.46 1.42 7fabH1 LYS 214 HG3 0.05 -0.07 -0.04 -0.04 1.46 1.35 7fabH1 LYS 214 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 7fabH1 LYS 214 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.58 7fabH1 LYS 214 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 7fabH1 LYS 214 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 7fabH1 VAL 215 H 0.23 0.69 0.32 -0.55 8.24 8.93 7fabH1 VAL 215 HA 0.13 0.13 0.99 -0.75 4.13 4.62 7fabH1 VAL 215 HB 0.35 -0.06 0.09 -0.04 2.12 2.47 7fabH1 VAL 215 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.94 7fabH1 VAL 215 HG23 0.25 0.01 -0.16 -0.04 0.95 1.01 7fabH1 GLU 216 H 0.09 0.17 0.14 -0.55 8.60 8.45 7fabH1 GLU 216 HA 0.11 0.19 0.83 -0.75 4.29 4.67 7fabH1 GLU 216 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 7fabH1 GLU 216 HB3 0.05 0.20 0.03 -0.04 1.99 2.23 7fabH1 GLU 216 HG2 0.06 0.05 -0.01 -0.04 2.34 2.39 7fabH1 GLU 216 HG3 0.07 -0.08 -0.28 -0.04 2.34 2.01 7fabH1 PRO 217 HA 0.04 0.18 0.50 -0.51 4.44 4.65 7fabH1 PRO 217 HB2 0.03 0.04 0.08 -0.04 2.28 2.39 7fabH1 PRO 217 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 7fabH1 PRO 217 HG2 0.04 0.01 0.07 -0.04 2.03 2.12 7fabH1 PRO 217 HG3 0.06 0.14 0.02 -0.04 2.03 2.21 7fabH1 PRO 217 HD2 0.08 0.09 0.17 -0.04 3.68 3.98 7fabH1 PRO 217 HD3 0.10 0.15 -0.02 -0.04 3.65 3.84