============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 33 0.900 -47.242 25.485 -3.375 -99.200 -91.000 TRP 37 1.040 -32.528 23.496 -3.215 -99.200 -91.000 TRP6 37 1.020 -32.158 21.176 -3.386 -99.200 -91.000 TYR 38 0.840 -33.945 24.789 4.654 -99.200 -91.000 PHE 51 1.000 -29.784 28.493 -3.970 -99.200 -91.000 HIS 52 0.900 -27.755 38.999 -3.898 -99.200 -91.000 PHE 57 1.000 -23.285 25.850 -2.851 -99.200 -91.000 TYR 81 0.840 -25.446 20.259 0.097 -99.200 -91.000 TYR 82 0.840 -31.984 17.022 5.098 -99.200 -91.000 TYR 86 0.840 -43.029 26.988 1.171 -99.200 -91.000 PHE 93 1.000 -37.667 20.606 6.005 -99.200 -91.000 PHE 114 1.000 -5.621 9.668 28.061 -99.200 -91.000 PHE 135 1.000 -10.740 7.065 11.735 -99.200 -91.000 TYR 136 0.840 -11.603 10.703 3.568 -99.200 -91.000 TRP 144 1.040 -9.079 -2.952 22.843 -99.200 -91.000 TRP6 144 1.020 -8.132 -1.310 24.223 -99.200 -91.000 TYR 168 0.840 -15.457 9.410 8.378 -99.200 -91.000 TYR 173 0.840 -14.746 4.365 26.029 -99.200 -91.000 TRP 181 1.040 -4.452 -2.050 35.305 -99.200 -91.000 TRP6 181 1.020 -3.496 -1.336 33.286 -99.200 -91.000 HIS 184 0.900 -3.069 -9.970 31.314 -99.200 -91.000 TYR 187 0.840 -4.554 -5.521 29.473 -99.200 -91.000 HIS 193 0.900 -7.164 4.769 7.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7fabL1 ALA 1 HA 0.05 -0.35 0.42 -0.75 4.34 3.71 7fabL1 ALA 1 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 7fabL1 SER 2 H 0.05 0.46 0.07 -0.55 8.46 8.49 7fabL1 SER 2 HA 0.04 0.13 0.62 -0.75 4.49 4.52 7fabL1 SER 2 HB2 0.08 0.21 0.15 -0.04 3.95 4.35 7fabL1 SER 2 HB3 0.05 -0.08 0.15 -0.04 3.93 4.01 7fabL1 VAL 3 H 0.03 0.17 0.18 -0.55 8.24 8.07 7fabL1 VAL 3 HA 0.01 0.10 0.49 -0.75 4.13 3.98 7fabL1 VAL 3 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 7fabL1 VAL 3 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.90 7fabL1 VAL 3 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 7fabL1 LEU 4 H 0.02 0.29 -0.10 -0.55 8.37 8.03 7fabL1 LEU 4 HA -0.00 0.28 0.98 -0.75 4.35 4.86 7fabL1 LEU 4 HB2 -0.02 -0.09 -0.15 -0.04 1.64 1.33 7fabL1 LEU 4 HB3 -0.04 0.04 -0.14 -0.04 1.64 1.46 7fabL1 LEU 4 HG -0.06 -0.04 -0.48 -0.04 1.64 1.02 7fabL1 LEU 4 HD13 -0.16 -0.00 -0.33 -0.04 0.93 0.40 7fabL1 LEU 4 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 7fabL1 THR 5 H 0.01 0.75 0.33 -0.55 8.28 8.83 7fabL1 THR 5 HA 0.03 0.10 1.04 -0.75 4.39 4.81 7fabL1 THR 5 HB 0.03 -0.06 0.19 -0.04 4.32 4.43 7fabL1 THR 5 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 7fabL1 GLN 6 H 0.04 0.34 0.23 -0.55 8.47 8.54 7fabL1 GLN 6 HA 0.08 0.35 0.87 -0.75 4.36 4.91 7fabL1 GLN 6 HB2 0.05 0.04 -0.06 -0.04 2.15 2.14 7fabL1 GLN 6 HB3 0.10 0.16 -0.10 -0.04 2.02 2.14 7fabL1 GLN 6 HG2 0.10 0.24 -0.01 -0.04 2.40 2.69 7fabL1 GLN 6 HG3 0.04 -0.21 -0.31 -0.04 2.39 1.87 7fabL1 GLN 6 HE21 0.21 0.25 -0.07 -0.04 6.97 7.31 7fabL1 GLN 6 HE22 0.24 0.15 -0.13 -0.04 7.69 7.91 7fabL1 PRO 7 HA 0.03 0.06 0.60 -0.51 4.44 4.62 7fabL1 PRO 7 HB2 0.03 0.16 0.07 -0.04 2.28 2.50 7fabL1 PRO 7 HB3 0.03 -0.02 0.19 -0.04 2.02 2.17 7fabL1 PRO 7 HG2 0.05 0.04 0.09 -0.04 2.03 2.16 7fabL1 PRO 7 HG3 0.04 -0.03 0.17 -0.04 2.03 2.17 7fabL1 PRO 7 HD2 0.10 0.31 0.33 -0.04 3.68 4.38 7fabL1 PRO 7 HD3 0.06 0.04 0.17 -0.04 3.65 3.87 7fabL1 PRO 8 HA 0.02 0.30 0.70 -0.51 4.44 4.96 7fabL1 PRO 8 HB2 0.03 -0.05 0.08 -0.04 2.28 2.29 7fabL1 PRO 8 HB3 0.03 0.04 0.17 -0.04 2.02 2.21 7fabL1 PRO 8 HG2 0.02 -0.03 0.15 -0.04 2.03 2.12 7fabL1 PRO 8 HG3 0.03 0.14 0.17 -0.04 2.03 2.32 7fabL1 PRO 8 HD2 0.02 0.04 0.30 -0.04 3.68 4.00 7fabL1 PRO 8 HD3 0.03 0.11 0.35 -0.04 3.65 4.10 7fabL1 SER 9 H 0.03 0.18 -0.11 -0.55 8.46 8.01 7fabL1 SER 9 HA 0.04 0.28 0.88 -0.75 4.49 4.93 7fabL1 SER 9 HB2 0.03 0.05 -0.20 -0.04 3.95 3.79 7fabL1 SER 9 HB3 0.03 -0.08 0.01 -0.04 3.93 3.85 7fabL1 VAL 10 H 0.04 0.73 0.37 -0.55 8.24 8.82 7fabL1 VAL 10 HA 0.01 0.08 0.69 -0.75 4.13 4.15 7fabL1 VAL 10 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 7fabL1 VAL 10 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 7fabL1 VAL 10 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 7fabL1 SER 11 H -0.00 0.24 0.23 -0.55 8.46 8.38 7fabL1 SER 11 HA 0.02 0.35 0.88 -0.75 4.49 4.98 7fabL1 SER 11 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 7fabL1 SER 11 HB3 0.03 0.02 -0.03 -0.04 3.93 3.90 7fabL1 GLY 12 H 0.00 0.56 0.34 -0.55 8.43 8.78 7fabL1 GLY 12 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 7fabL1 GLY 12 HA3 -0.03 0.08 0.36 -0.51 4.01 3.91 7fabL1 ALA 13 H -0.01 0.12 0.11 -0.55 8.40 8.07 7fabL1 ALA 13 HA -0.00 0.12 0.64 -0.75 4.34 4.35 7fabL1 ALA 13 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 7fabL1 PRO 14 HA -0.02 0.26 0.42 -0.51 4.44 4.59 7fabL1 PRO 14 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 7fabL1 PRO 14 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 7fabL1 PRO 14 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 7fabL1 PRO 14 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 7fabL1 PRO 14 HD2 -0.00 0.04 0.13 -0.04 3.68 3.81 7fabL1 PRO 14 HD3 -0.00 0.31 0.17 -0.04 3.65 4.09 7fabL1 GLY 15 H -0.02 0.68 0.10 -0.55 8.43 8.64 7fabL1 GLY 15 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 7fabL1 GLY 15 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 7fabL1 GLN 16 H -0.03 0.51 -0.50 -0.55 8.47 7.90 7fabL1 GLN 16 HA -0.04 0.04 0.41 -0.75 4.36 4.03 7fabL1 GLN 16 HB2 -0.03 0.07 0.02 -0.04 2.15 2.17 7fabL1 GLN 16 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 7fabL1 GLN 16 HG2 -0.03 -0.05 0.18 -0.04 2.40 2.46 7fabL1 GLN 16 HG3 -0.02 -0.02 0.08 -0.04 2.39 2.38 7fabL1 GLN 16 HE21 -0.03 0.01 0.17 -0.04 6.97 7.08 7fabL1 GLN 16 HE22 -0.04 0.48 0.17 -0.04 7.69 8.26 7fabL1 ARG 17 H -0.05 0.13 0.23 -0.55 8.46 8.21 7fabL1 ARG 17 HA -0.10 0.35 1.14 -0.75 4.34 4.98 7fabL1 ARG 17 HB2 -0.06 -0.04 0.12 -0.04 1.90 1.87 7fabL1 ARG 17 HB3 -0.06 -0.06 0.15 -0.04 1.80 1.79 7fabL1 ARG 17 HG2 -0.10 0.02 -0.19 -0.04 1.67 1.36 7fabL1 ARG 17 HG3 -0.10 0.06 -0.08 -0.04 1.67 1.50 7fabL1 ARG 17 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 7fabL1 ARG 17 HD3 -0.06 -0.04 -0.08 -0.04 3.22 3.00 7fabL1 VAL 18 H -0.15 0.57 0.31 -0.55 8.24 8.41 7fabL1 VAL 18 HA -0.08 0.17 0.71 -0.75 4.13 4.17 7fabL1 VAL 18 HB -0.09 0.02 -0.01 -0.04 2.12 2.00 7fabL1 VAL 18 HG13 -0.07 0.00 -0.28 -0.04 0.97 0.58 7fabL1 VAL 18 HG23 -0.17 0.00 -0.21 -0.04 0.95 0.53 7fabL1 THR 19 H -0.09 0.23 0.16 -0.55 8.28 8.03 7fabL1 THR 19 HA -0.17 0.37 1.02 -0.75 4.39 4.85 7fabL1 THR 19 HB -0.06 -0.03 0.06 -0.04 4.32 4.25 7fabL1 THR 19 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 7fabL1 ILE 20 H -0.20 0.72 0.30 -0.55 8.25 8.52 7fabL1 ILE 20 HA -0.01 0.15 0.89 -0.75 4.18 4.45 7fabL1 ILE 20 HB -0.30 -0.07 0.13 -0.04 1.89 1.62 7fabL1 ILE 20 HG12 -0.08 0.06 -0.16 -0.04 1.49 1.28 7fabL1 ILE 20 HG13 -0.21 -0.09 -0.48 -0.04 1.21 0.38 7fabL1 ILE 20 HG23 0.22 0.03 -0.11 -0.04 0.93 1.03 7fabL1 ILE 20 HD13 -0.35 0.00 -0.15 -0.04 0.88 0.34 7fabL1 SER 21 H 0.06 0.15 0.13 -0.55 8.46 8.26 7fabL1 SER 21 HA 0.16 0.27 1.05 -0.75 4.49 5.21 7fabL1 SER 21 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 7fabL1 SER 21 HB3 0.05 -0.03 0.03 -0.04 3.93 3.93 7fabL1 CYS 22 H 0.16 0.49 0.25 -0.55 8.50 8.85 7fabL1 CYS 22 HA 0.07 0.31 0.79 -0.75 4.58 4.99 7fabL1 CYS 22 HB2 0.05 0.04 -0.26 -0.04 2.97 2.76 7fabL1 CYS 22 HB3 0.12 -0.05 0.05 -0.04 2.97 3.05 7fabL1 THR 23 H 0.04 0.71 0.34 -0.55 8.28 8.81 7fabL1 THR 23 HA 0.03 0.16 1.16 -0.75 4.39 4.98 7fabL1 THR 23 HB 0.03 -0.03 0.23 -0.04 4.32 4.50 7fabL1 THR 23 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 7fabL1 GLY 24 H 0.02 0.76 0.31 -0.55 8.43 8.97 7fabL1 GLY 24 HA2 0.00 0.27 0.84 -0.51 4.01 4.62 7fabL1 GLY 24 HA3 0.00 -0.16 0.49 -0.51 4.01 3.83 7fabL1 SER 25 H 0.02 0.05 0.30 -0.55 8.46 8.29 7fabL1 SER 25 HA 0.02 0.25 0.86 -0.75 4.49 4.87 7fabL1 SER 25 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 7fabL1 SER 25 HB3 0.01 0.20 -0.18 -0.04 3.93 3.92 7fabL1 SER 26 H 0.02 0.24 0.15 -0.55 8.46 8.33 7fabL1 SER 26 HA 0.02 0.10 0.34 -0.75 4.49 4.20 7fabL1 SER 26 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 7fabL1 SER 26 HB3 0.01 0.10 0.03 -0.04 3.93 4.03 7fabL1 SER 27 H 0.03 -0.01 -0.40 -0.55 8.46 7.54 7fabL1 SER 27 HA 0.06 0.21 0.54 -0.75 4.49 4.54 7fabL1 SER 27 HB2 0.03 -0.01 -0.08 -0.04 3.95 3.84 7fabL1 SER 27 HB3 0.04 0.03 0.07 -0.04 3.93 4.02 7fabL1 ASN 28 H 0.06 0.13 -0.27 -0.55 8.53 7.91 7fabL1 ASN 28 HA 0.19 0.49 1.15 -0.75 4.76 5.83 7fabL1 ASN 28 HB2 -0.01 -0.00 -0.02 -0.04 2.88 2.81 7fabL1 ASN 28 HB3 -0.01 0.06 -0.22 -0.04 2.79 2.57 7fabL1 ASN 28 HD21 -0.00 0.08 -0.01 -0.04 7.03 7.05 7fabL1 ASN 28 HD22 -0.01 0.07 -0.14 -0.04 7.74 7.62 7fabL1 ILE 29 H 0.04 0.02 0.17 -0.55 8.25 7.93 7fabL1 ILE 29 HA 0.09 0.19 0.43 -0.75 4.18 4.14 7fabL1 ILE 29 HB 0.03 -0.06 0.09 -0.04 1.89 1.90 7fabL1 ILE 29 HG12 0.00 0.09 -0.08 -0.04 1.49 1.46 7fabL1 ILE 29 HG13 -0.00 -0.13 0.03 -0.04 1.21 1.07 7fabL1 ILE 29 HG23 0.04 0.07 -0.22 -0.04 0.93 0.78 7fabL1 ILE 29 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.64 7fabL1 GLY 30 H 0.04 0.36 -0.11 -0.55 8.43 8.18 7fabL1 GLY 30 HA2 0.02 0.19 0.15 -0.51 4.01 3.85 7fabL1 GLY 30 HA3 0.02 -0.12 0.07 -0.51 4.01 3.46 7fabL1 ALA 31 H 0.05 0.43 -0.91 -0.55 8.40 7.42 7fabL1 ALA 31 HA -0.04 0.16 0.88 -0.75 4.34 4.58 7fabL1 ALA 31 HB3 0.03 0.10 -0.05 -0.04 1.41 1.45 7fabL1 GLY 32 H -0.06 0.24 -0.14 -0.55 8.43 7.93 7fabL1 GLY 32 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 7fabL1 GLY 32 HA3 -0.14 0.03 0.41 -0.51 4.01 3.80 7fabL1 HIS 33 H -0.01 0.20 -0.02 -0.55 8.41 8.03 7fabL1 HIS 33 HA -0.00 0.14 0.88 -0.75 4.63 4.89 7fabL1 HIS 33 HB2 0.09 0.01 -0.06 -0.04 3.26 3.26 7fabL1 HIS 33 HB3 0.22 -0.06 0.05 -0.04 3.20 3.38 7fabL1 HIS 33 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.85 7fabL1 HIS 33 HE1 0.03 -0.03 0.05 -0.04 7.75 7.75 7fabL1 ASN 34 H 0.12 0.09 0.10 -0.55 8.53 8.29 7fabL1 ASN 34 HA 0.10 0.10 0.56 -0.75 4.76 4.76 7fabL1 ASN 34 HB2 0.05 0.01 0.08 -0.04 2.88 2.99 7fabL1 ASN 34 HB3 0.17 -0.01 0.02 -0.04 2.79 2.92 7fabL1 ASN 34 HD21 0.10 0.03 0.05 -0.04 7.03 7.17 7fabL1 ASN 34 HD22 0.08 0.02 0.11 -0.04 7.74 7.90 7fabL1 VAL 35 H 0.10 0.19 0.15 -0.55 8.24 8.12 7fabL1 VAL 35 HA -0.06 0.31 0.99 -0.75 4.13 4.61 7fabL1 VAL 35 HB 0.08 -0.04 0.12 -0.04 2.12 2.23 7fabL1 VAL 35 HG13 -0.32 -0.01 -0.11 -0.04 0.97 0.49 7fabL1 VAL 35 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 7fabL1 LYS 36 H -0.16 0.71 0.31 -0.55 8.42 8.72 7fabL1 LYS 36 HA 0.12 0.17 0.93 -0.75 4.32 4.77 7fabL1 LYS 36 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.72 7fabL1 LYS 36 HB3 -0.14 0.01 0.07 -0.04 1.79 1.70 7fabL1 LYS 36 HG2 0.09 0.03 -0.20 -0.04 1.46 1.34 7fabL1 LYS 36 HG3 0.11 -0.00 -0.09 -0.04 1.46 1.44 7fabL1 LYS 36 HD2 0.13 0.11 -0.44 -0.04 1.69 1.46 7fabL1 LYS 36 HD3 0.16 -0.04 -0.17 -0.04 1.68 1.59 7fabL1 LYS 36 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 7fabL1 LYS 36 HE3 0.11 0.04 0.09 -0.04 2.99 3.19 7fabL1 TRP 37 H 0.11 0.26 0.23 -0.55 7.97 8.02 7fabL1 TRP 37 HA 0.12 0.36 1.08 -0.75 4.62 5.42 7fabL1 TRP 37 HB2 0.37 -0.04 0.04 -0.04 3.23 3.55 7fabL1 TRP 37 HB3 0.27 0.05 -0.07 -0.04 3.23 3.44 7fabL1 TRP 37 HD1 0.10 0.01 -0.23 -0.04 7.22 7.06 7fabL1 TRP 37 HE1 -0.04 0.00 -0.21 -0.04 10.20 9.90 7fabL1 TRP 37 HE3 0.25 0.06 -0.28 -0.04 7.59 7.58 7fabL1 TRP 37 HZ2 0.00 -0.04 -0.37 -0.04 7.44 6.99 7fabL1 TRP 37 HZ3 0.10 0.03 -0.31 -0.04 7.13 6.92 7fabL1 TRP 37 HH2 0.03 0.10 -0.40 -0.04 7.19 6.87 7fabL1 TYR 38 H 0.53 0.59 0.37 -0.55 8.29 9.23 7fabL1 TYR 38 HA 0.20 0.26 1.08 -0.75 4.56 5.35 7fabL1 TYR 38 HB2 0.28 -0.05 -0.04 -0.04 3.06 3.21 7fabL1 TYR 38 HB3 0.14 0.00 -0.11 -0.04 2.98 2.96 7fabL1 TYR 38 HD2 0.18 0.05 -0.39 -0.04 7.15 6.94 7fabL1 TYR 38 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.57 7fabL1 GLN 39 H 0.17 0.60 0.34 -0.55 8.47 9.03 7fabL1 GLN 39 HA -0.22 0.25 0.91 -0.75 4.36 4.55 7fabL1 GLN 39 HB2 0.07 -0.04 -0.06 -0.04 2.15 2.08 7fabL1 GLN 39 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 7fabL1 GLN 39 HG2 -0.13 -0.02 -0.32 -0.04 2.40 1.88 7fabL1 GLN 39 HG3 -0.53 0.06 -0.11 -0.04 2.39 1.77 7fabL1 GLN 39 HE21 0.20 -0.04 -0.07 -0.04 6.97 7.02 7fabL1 GLN 39 HE22 0.37 0.07 -0.12 -0.04 7.69 7.97 7fabL1 GLN 40 H -0.12 0.80 0.27 -0.55 8.47 8.87 7fabL1 GLN 40 HA 0.01 0.19 1.00 -0.75 4.36 4.81 7fabL1 GLN 40 HB2 0.12 -0.09 -0.20 -0.04 2.15 1.94 7fabL1 GLN 40 HB3 0.15 -0.06 0.10 -0.04 2.02 2.17 7fabL1 GLN 40 HG2 0.02 0.10 -0.25 -0.04 2.40 2.23 7fabL1 GLN 40 HG3 0.00 0.10 -0.28 -0.04 2.39 2.16 7fabL1 GLN 40 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 7fabL1 GLN 40 HE22 0.22 -0.04 -0.07 -0.04 7.69 7.76 7fabL1 LEU 41 H -0.02 0.16 0.01 -0.55 8.37 7.98 7fabL1 LEU 41 HA -0.03 0.15 0.65 -0.75 4.35 4.37 7fabL1 LEU 41 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.59 7fabL1 LEU 41 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 7fabL1 LEU 41 HG -0.03 -0.11 -0.11 -0.04 1.64 1.35 7fabL1 LEU 41 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 7fabL1 LEU 41 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 7fabL1 PRO 42 HA -0.01 -0.07 0.44 -0.51 4.44 4.29 7fabL1 PRO 42 HB2 -0.05 -0.05 -0.07 -0.04 2.28 2.07 7fabL1 PRO 42 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 7fabL1 PRO 42 HG2 -0.07 0.10 -0.06 -0.04 2.03 1.96 7fabL1 PRO 42 HG3 -0.03 0.00 0.04 -0.04 2.03 2.00 7fabL1 PRO 42 HD2 -0.03 0.11 0.15 -0.04 3.68 3.86 7fabL1 PRO 42 HD3 -0.02 0.18 0.23 -0.04 3.65 3.99 7fabL1 GLY 43 H -0.01 0.11 0.19 -0.55 8.43 8.17 7fabL1 GLY 43 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 7fabL1 GLY 43 HA3 -0.02 -0.00 0.23 -0.51 4.01 3.71 7fabL1 THR 44 H -0.01 0.46 -0.14 -0.55 8.28 8.03 7fabL1 THR 44 HA -0.02 0.10 0.88 -0.75 4.39 4.59 7fabL1 THR 44 HB -0.01 -0.04 0.11 -0.04 4.32 4.33 7fabL1 THR 44 HG23 -0.01 0.05 -0.21 -0.04 1.22 1.01 7fabL1 ALA 45 H -0.02 0.06 0.13 -0.55 8.40 8.02 7fabL1 ALA 45 HA -0.05 0.07 0.53 -0.75 4.34 4.14 7fabL1 ALA 45 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 7fabL1 PRO 46 HA 0.05 0.23 0.52 -0.51 4.44 4.73 7fabL1 PRO 46 HB2 -0.06 -0.04 -0.11 -0.04 2.28 2.03 7fabL1 PRO 46 HB3 0.05 0.00 -0.09 -0.04 2.02 1.95 7fabL1 PRO 46 HG2 -0.29 0.00 -0.00 -0.04 2.03 1.70 7fabL1 PRO 46 HG3 -0.18 0.07 -0.00 -0.04 2.03 1.88 7fabL1 PRO 46 HD2 -0.10 0.05 0.17 -0.04 3.68 3.75 7fabL1 PRO 46 HD3 -0.11 0.15 0.21 -0.04 3.65 3.86 7fabL1 LYS 47 H 0.12 0.55 0.34 -0.55 8.42 8.88 7fabL1 LYS 47 HA 0.08 0.15 0.89 -0.75 4.32 4.68 7fabL1 LYS 47 HB2 0.02 -0.08 0.06 -0.04 1.87 1.84 7fabL1 LYS 47 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 7fabL1 LYS 47 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.37 7fabL1 LYS 47 HG3 0.02 0.12 -0.22 -0.04 1.46 1.33 7fabL1 LYS 47 HD2 0.01 0.19 0.07 -0.04 1.69 1.91 7fabL1 LYS 47 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 7fabL1 LYS 47 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 7fabL1 LYS 47 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 7fabL1 LEU 48 H 0.12 0.12 0.10 -0.55 8.37 8.16 7fabL1 LEU 48 HA -0.18 0.13 0.63 -0.75 4.35 4.18 7fabL1 LEU 48 HB2 0.17 -0.02 0.06 -0.04 1.64 1.81 7fabL1 LEU 48 HB3 0.03 -0.04 0.11 -0.04 1.64 1.70 7fabL1 LEU 48 HG -0.08 0.14 -0.25 -0.04 1.64 1.41 7fabL1 LEU 48 HD13 -0.20 0.02 0.03 -0.04 0.93 0.73 7fabL1 LEU 48 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 7fabL1 LEU 49 H -0.12 0.62 0.37 -0.55 8.37 8.70 7fabL1 LEU 49 HA -0.24 0.10 0.66 -0.75 4.35 4.12 7fabL1 LEU 49 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.57 7fabL1 LEU 49 HB3 -0.50 -0.00 -0.09 -0.04 1.64 1.01 7fabL1 LEU 49 HG 0.09 0.00 -0.19 -0.04 1.64 1.50 7fabL1 LEU 49 HD13 0.37 -0.01 -0.20 -0.04 0.93 1.05 7fabL1 LEU 49 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.55 7fabL1 ILE 50 H -0.38 0.23 0.14 -0.55 8.25 7.69 7fabL1 ILE 50 HA -0.25 0.10 0.80 -0.75 4.18 4.08 7fabL1 ILE 50 HB -0.14 0.04 0.13 -0.04 1.89 1.87 7fabL1 ILE 50 HG12 -0.12 0.09 -0.12 -0.04 1.49 1.30 7fabL1 ILE 50 HG13 -0.06 0.00 -0.02 -0.04 1.21 1.10 7fabL1 ILE 50 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.82 7fabL1 ILE 50 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 7fabL1 PHE 51 H -0.06 0.13 0.13 -0.55 8.34 7.99 7fabL1 PHE 51 HA 0.03 0.23 0.61 -0.75 4.62 4.74 7fabL1 PHE 51 HB2 0.06 -0.03 0.08 -0.04 3.15 3.23 7fabL1 PHE 51 HB3 0.04 0.04 0.12 -0.04 3.06 3.23 7fabL1 PHE 51 HD2 0.08 0.12 -0.18 -0.04 7.28 7.26 7fabL1 PHE 51 HE2 0.15 0.01 -0.14 -0.04 7.38 7.36 7fabL1 PHE 51 HZ 0.05 -0.01 -0.15 -0.04 7.32 7.17 7fabL1 HIS 52 H 0.16 0.02 -0.03 -0.55 8.41 8.01 7fabL1 HIS 52 HA 0.06 -0.02 0.49 -0.75 4.63 4.41 7fabL1 HIS 52 HB2 0.04 0.00 0.09 -0.04 3.26 3.35 7fabL1 HIS 52 HB3 0.01 -0.02 0.10 -0.04 3.20 3.24 7fabL1 HIS 52 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 7fabL1 HIS 52 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 7fabL1 ASN 53 H -0.16 0.13 0.25 -0.55 8.53 8.20 7fabL1 ASN 53 HA -0.16 0.03 0.29 -0.75 4.76 4.16 7fabL1 ASN 53 HB2 -0.49 0.15 -0.02 -0.04 2.88 2.48 7fabL1 ASN 53 HB3 -0.19 -0.01 0.22 -0.04 2.79 2.77 7fabL1 ASN 53 HD21 -0.16 -0.00 0.01 -0.04 7.03 6.84 7fabL1 ASN 53 HD22 -0.22 0.02 0.09 -0.04 7.74 7.58 7fabL1 ASN 54 H 0.01 0.47 -0.29 -0.55 8.53 8.18 7fabL1 ASN 54 HA 0.00 0.03 0.50 -0.75 4.76 4.54 7fabL1 ASN 54 HB2 -0.00 0.11 -0.04 -0.04 2.88 2.91 7fabL1 ASN 54 HB3 0.14 0.20 0.23 -0.04 2.79 3.33 7fabL1 ASN 54 HD21 -0.32 -0.07 0.02 -0.04 7.03 6.63 7fabL1 ASN 54 HD22 -0.22 0.36 0.11 -0.04 7.74 7.95 7fabL1 ALA 55 H 0.03 0.16 0.21 -0.55 8.40 8.26 7fabL1 ALA 55 HA 0.02 0.09 0.33 -0.75 4.34 4.03 7fabL1 ALA 55 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 7fabL1 ARG 56 H 0.16 -0.00 -0.08 -0.55 8.46 7.98 7fabL1 ARG 56 HA 0.01 0.22 0.85 -0.75 4.34 4.67 7fabL1 ARG 56 HB2 0.26 -0.04 0.02 -0.04 1.90 2.10 7fabL1 ARG 56 HB3 -0.06 0.16 0.09 -0.04 1.80 1.95 7fabL1 ARG 56 HG2 0.02 0.02 -0.20 -0.04 1.67 1.46 7fabL1 ARG 56 HG3 0.08 -0.12 -0.06 -0.04 1.67 1.52 7fabL1 ARG 56 HD2 0.00 0.31 0.03 -0.04 3.22 3.51 7fabL1 ARG 56 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 7fabL1 PHE 57 H 0.35 0.06 -0.07 -0.55 8.34 8.12 7fabL1 PHE 57 HA -0.00 0.39 1.01 -0.75 4.62 5.26 7fabL1 PHE 57 HB2 0.10 -0.04 0.08 -0.04 3.15 3.24 7fabL1 PHE 57 HB3 0.31 0.01 -0.08 -0.04 3.06 3.25 7fabL1 PHE 57 HD2 0.04 -0.10 -0.11 -0.04 7.28 7.07 7fabL1 PHE 57 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 7fabL1 PHE 57 HZ 0.09 0.04 -0.08 -0.04 7.32 7.33 7fabL1 SER 58 H -0.06 0.55 0.37 -0.55 8.46 8.77 7fabL1 SER 58 HA -0.00 0.11 0.70 -0.75 4.49 4.54 7fabL1 SER 58 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.94 7fabL1 SER 58 HB3 0.01 0.13 -0.26 -0.04 3.93 3.78 7fabL1 VAL 59 H -0.28 0.18 0.22 -0.55 8.24 7.81 7fabL1 VAL 59 HA -0.32 0.36 1.29 -0.75 4.13 4.70 7fabL1 VAL 59 HB -0.11 0.06 0.09 -0.04 2.12 2.13 7fabL1 VAL 59 HG13 -0.95 -0.01 -0.15 -0.04 0.97 -0.19 7fabL1 VAL 59 HG23 -0.41 -0.02 0.03 -0.04 0.95 0.50 7fabL1 SER 60 H -0.06 0.64 0.43 -0.55 8.46 8.92 7fabL1 SER 60 HA -0.03 0.16 0.75 -0.75 4.49 4.61 7fabL1 SER 60 HB2 -0.02 -0.05 -0.02 -0.04 3.95 3.82 7fabL1 SER 60 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 7fabL1 LYS 61 H 0.01 0.33 0.19 -0.55 8.42 8.40 7fabL1 LYS 61 HA 0.05 0.21 0.87 -0.75 4.32 4.70 7fabL1 LYS 61 HB2 0.06 0.02 -0.14 -0.04 1.87 1.76 7fabL1 LYS 61 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 7fabL1 LYS 61 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.19 7fabL1 LYS 61 HG3 0.05 0.06 -0.11 -0.04 1.46 1.42 7fabL1 LYS 61 HD2 0.05 0.12 -0.04 -0.04 1.69 1.77 7fabL1 LYS 61 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 7fabL1 LYS 61 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 7fabL1 LYS 61 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 7fabL1 SER 62 H 0.03 0.82 0.17 -0.55 8.46 8.94 7fabL1 SER 62 HA 0.01 0.08 0.55 -0.75 4.49 4.38 7fabL1 SER 62 HB2 0.01 -0.03 0.02 -0.04 3.95 3.92 7fabL1 SER 62 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 7fabL1 GLY 63 H 0.01 0.18 0.08 -0.55 8.43 8.16 7fabL1 GLY 63 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 7fabL1 GLY 63 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 7fabL1 THR 64 H 0.02 0.16 0.19 -0.55 8.28 8.10 7fabL1 THR 64 HA 0.02 0.09 0.57 -0.75 4.39 4.32 7fabL1 THR 64 HB 0.02 -0.01 -0.22 -0.04 4.32 4.07 7fabL1 THR 64 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 7fabL1 SER 65 H 0.03 0.49 -0.12 -0.55 8.46 8.31 7fabL1 SER 65 HA 0.04 0.29 1.01 -0.75 4.49 5.07 7fabL1 SER 65 HB2 0.05 0.04 0.06 -0.04 3.95 4.07 7fabL1 SER 65 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 7fabL1 ALA 66 H 0.09 0.66 0.37 -0.55 8.40 8.97 7fabL1 ALA 66 HA 0.09 0.14 0.97 -0.75 4.34 4.79 7fabL1 ALA 66 HB3 0.17 0.00 0.06 -0.04 1.41 1.61 7fabL1 THR 67 H 0.13 0.69 0.38 -0.55 8.28 8.94 7fabL1 THR 67 HA 0.14 0.35 1.00 -0.75 4.39 5.13 7fabL1 THR 67 HB 0.00 -0.09 -0.14 -0.04 4.32 4.05 7fabL1 THR 67 HG23 -0.08 -0.01 -0.33 -0.04 1.22 0.76 7fabL1 LEU 68 H -0.35 0.69 0.35 -0.55 8.37 8.52 7fabL1 LEU 68 HA -0.64 0.24 0.97 -0.75 4.35 4.17 7fabL1 LEU 68 HB2 -2.62 -0.02 -0.01 -0.04 1.64 -1.05 7fabL1 LEU 68 HB3 -1.13 -0.01 0.14 -0.04 1.64 0.60 7fabL1 LEU 68 HG -0.51 0.01 -0.31 -0.04 1.64 0.79 7fabL1 LEU 68 HD13 -0.23 0.04 -0.05 -0.04 0.93 0.65 7fabL1 LEU 68 HD23 -0.42 -0.01 -0.14 -0.04 0.89 0.28 7fabL1 ALA 69 H -0.29 0.70 0.32 -0.55 8.40 8.58 7fabL1 ALA 69 HA -0.23 0.28 1.06 -0.75 4.34 4.70 7fabL1 ALA 69 HB3 -0.15 -0.03 -0.04 -0.04 1.41 1.16 7fabL1 ILE 70 H -0.27 0.66 0.30 -0.55 8.25 8.39 7fabL1 ILE 70 HA -0.54 0.32 0.96 -0.75 4.18 4.16 7fabL1 ILE 70 HB -0.36 -0.09 0.06 -0.04 1.89 1.46 7fabL1 ILE 70 HG12 -1.31 0.02 -0.14 -0.04 1.49 0.02 7fabL1 ILE 70 HG13 -0.54 -0.10 -0.49 -0.04 1.21 0.04 7fabL1 ILE 70 HG23 -0.67 0.01 -0.16 -0.04 0.93 0.07 7fabL1 ILE 70 HD13 -0.54 0.00 -0.16 -0.04 0.88 0.13 7fabL1 THR 71 H -0.21 0.69 0.27 -0.55 8.28 8.48 7fabL1 THR 71 HA -0.11 0.10 0.93 -0.75 4.39 4.56 7fabL1 THR 71 HB -0.06 -0.04 0.07 -0.04 4.32 4.25 7fabL1 THR 71 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 7fabL1 GLY 72 H -0.06 0.26 -0.05 -0.55 8.43 8.03 7fabL1 GLY 72 HA2 -0.04 0.09 0.31 -0.51 4.01 3.86 7fabL1 GLY 72 HA3 -0.03 -0.00 0.26 -0.51 4.01 3.73 7fabL1 LEU 73 H -0.07 0.53 -0.29 -0.55 8.37 8.00 7fabL1 LEU 73 HA -0.08 0.04 0.18 -0.75 4.35 3.75 7fabL1 LEU 73 HB2 -0.08 0.19 -0.17 -0.04 1.64 1.54 7fabL1 LEU 73 HB3 -0.04 -0.04 -0.12 -0.04 1.64 1.40 7fabL1 LEU 73 HG -0.03 0.01 -0.37 -0.04 1.64 1.21 7fabL1 LEU 73 HD13 -0.10 -0.00 -0.20 -0.04 0.93 0.58 7fabL1 LEU 73 HD23 -0.04 0.01 -0.41 -0.04 0.89 0.41 7fabL1 GLN 74 H -0.01 0.19 0.15 -0.55 8.47 8.25 7fabL1 GLN 74 HA -0.00 0.19 0.97 -0.75 4.36 4.76 7fabL1 GLN 74 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 7fabL1 GLN 74 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 7fabL1 GLN 74 HG2 0.01 0.01 -0.02 -0.04 2.40 2.35 7fabL1 GLN 74 HG3 0.01 0.30 -0.06 -0.04 2.39 2.60 7fabL1 GLN 74 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 7fabL1 GLN 74 HE22 0.03 0.12 0.01 -0.04 7.69 7.80 7fabL1 ALA 75 H -0.01 0.20 0.13 -0.55 8.40 8.18 7fabL1 ALA 75 HA -0.00 0.08 0.38 -0.75 4.34 4.05 7fabL1 ALA 75 HB3 -0.04 0.04 0.10 -0.04 1.41 1.48 7fabL1 GLU 76 H 0.02 0.04 -0.23 -0.55 8.60 7.88 7fabL1 GLU 76 HA 0.01 0.23 0.57 -0.75 4.29 4.35 7fabL1 GLU 76 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 7fabL1 GLU 76 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 7fabL1 GLU 76 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 7fabL1 GLU 76 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.24 7fabL1 ASP 77 H 0.06 0.44 -0.52 -0.55 8.40 7.83 7fabL1 ASP 77 HA 0.20 0.12 0.66 -0.75 4.63 4.86 7fabL1 ASP 77 HB2 0.07 0.10 -0.06 -0.04 2.71 2.78 7fabL1 ASP 77 HB3 0.17 -0.04 0.02 -0.04 2.70 2.81 7fabL1 GLU 78 H 0.06 0.38 -0.20 -0.55 8.60 8.30 7fabL1 GLU 78 HA 0.12 0.06 0.41 -0.75 4.29 4.12 7fabL1 GLU 78 HB2 0.03 0.03 0.19 -0.04 2.09 2.30 7fabL1 GLU 78 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 7fabL1 GLU 78 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 7fabL1 GLU 78 HG3 0.03 0.07 0.16 -0.04 2.34 2.56 7fabL1 ALA 79 H 0.14 0.36 0.41 -0.55 8.40 8.76 7fabL1 ALA 79 HA -0.02 0.05 0.51 -0.75 4.34 4.13 7fabL1 ALA 79 HB3 -0.21 0.04 -0.25 -0.04 1.41 0.95 7fabL1 ASP 80 H -0.07 0.58 0.30 -0.55 8.40 8.67 7fabL1 ASP 80 HA 0.02 0.30 0.99 -0.75 4.63 5.18 7fabL1 ASP 80 HB2 0.07 0.08 0.19 -0.04 2.71 3.01 7fabL1 ASP 80 HB3 -0.06 -0.03 -0.05 -0.04 2.70 2.52 7fabL1 TYR 81 H 0.09 0.55 0.33 -0.55 8.29 8.71 7fabL1 TYR 81 HA 0.25 0.33 1.06 -0.75 4.56 5.45 7fabL1 TYR 81 HB2 0.14 0.02 0.09 -0.04 3.06 3.27 7fabL1 TYR 81 HB3 0.35 -0.04 -0.06 -0.04 2.98 3.18 7fabL1 TYR 81 HD2 0.16 0.06 -0.14 -0.04 7.15 7.18 7fabL1 TYR 81 HE2 0.19 0.04 -0.09 -0.04 6.85 6.94 7fabL1 TYR 82 H 0.56 0.58 0.31 -0.55 8.29 9.19 7fabL1 TYR 82 HA 0.22 0.09 0.90 -0.75 4.56 5.02 7fabL1 TYR 82 HB2 0.35 -0.06 0.02 -0.04 3.06 3.32 7fabL1 TYR 82 HB3 0.31 0.09 -0.05 -0.04 2.98 3.28 7fabL1 TYR 82 HD2 0.11 0.12 -0.22 -0.04 7.15 7.12 7fabL1 TYR 82 HE2 -0.00 0.09 -0.22 -0.04 6.85 6.67 7fabL1 CYS 83 H -0.06 0.07 0.12 -0.55 8.50 8.08 7fabL1 CYS 83 HA -0.85 0.37 1.11 -0.75 4.58 4.45 7fabL1 CYS 83 HB2 -1.00 0.03 0.02 -0.04 2.97 1.99 7fabL1 CYS 83 HB3 -2.27 0.03 -0.04 -0.04 2.97 0.65 7fabL1 GLN 84 H -0.43 0.58 0.34 -0.55 8.47 8.41 7fabL1 GLN 84 HA -0.39 0.26 0.92 -0.75 4.36 4.39 7fabL1 GLN 84 HB2 -0.47 0.01 -0.30 -0.04 2.15 1.35 7fabL1 GLN 84 HB3 -0.10 -0.07 -0.06 -0.04 2.02 1.74 7fabL1 GLN 84 HG2 -0.87 0.13 -0.06 -0.04 2.40 1.56 7fabL1 GLN 84 HG3 -1.63 -0.04 -0.17 -0.04 2.39 0.51 7fabL1 GLN 84 HE21 -0.86 -0.06 -0.18 -0.04 6.97 5.83 7fabL1 GLN 84 HE22 -0.98 0.32 -0.09 -0.04 7.69 6.90 7fabL1 SER 85 H -0.39 0.54 0.26 -0.55 8.46 8.32 7fabL1 SER 85 HA -0.27 0.31 0.73 -0.75 4.49 4.51 7fabL1 SER 85 HB2 -0.12 -0.04 -0.17 -0.04 3.95 3.58 7fabL1 SER 85 HB3 -0.12 -0.08 -0.05 -0.04 3.93 3.63 7fabL1 TYR 86 H -0.04 0.27 0.13 -0.55 8.29 8.10 7fabL1 TYR 86 HA -0.20 0.34 0.91 -0.75 4.56 4.86 7fabL1 TYR 86 HB2 -0.59 -0.06 0.02 -0.04 3.06 2.39 7fabL1 TYR 86 HB3 -0.31 0.21 -0.07 -0.04 2.98 2.78 7fabL1 TYR 86 HD2 -0.07 0.07 -0.12 -0.04 7.15 7.00 7fabL1 TYR 86 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.63 7fabL1 ASP 87 H -0.10 0.65 -0.05 -0.55 8.40 8.35 7fabL1 ASP 87 HA -0.09 0.33 0.72 -0.75 4.63 4.84 7fabL1 ASP 87 HB2 -0.05 -0.06 -0.14 -0.04 2.71 2.42 7fabL1 ASP 87 HB3 -0.04 -0.05 0.14 -0.04 2.70 2.70 7fabL1 ARG 88 H -0.05 0.26 0.01 -0.55 8.46 8.12 7fabL1 SER 89 H 0.01 0.12 0.19 -0.55 8.46 8.24 7fabL1 SER 89 HA 0.04 0.24 0.91 -0.75 4.49 4.92 7fabL1 SER 89 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 7fabL1 SER 89 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 7fabL1 LEU 90 H -0.00 0.40 -0.10 -0.55 8.37 8.12 7fabL1 LEU 90 HA -0.01 0.06 0.57 -0.75 4.35 4.22 7fabL1 LEU 90 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.64 7fabL1 LEU 90 HB3 -0.03 0.06 0.01 -0.04 1.64 1.64 7fabL1 LEU 90 HG -0.01 0.00 0.14 -0.04 1.64 1.73 7fabL1 LEU 90 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 7fabL1 LEU 90 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 7fabL1 ARG 91 H -0.05 0.14 0.17 -0.55 8.46 8.17 7fabL1 ARG 91 HA -0.35 0.26 0.87 -0.75 4.34 4.37 7fabL1 ARG 91 HB2 -0.08 -0.05 0.15 -0.04 1.90 1.88 7fabL1 ARG 91 HB3 -0.32 0.01 -0.02 -0.04 1.80 1.42 7fabL1 ARG 91 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.48 7fabL1 ARG 91 HG3 -0.33 0.06 -0.05 -0.04 1.67 1.31 7fabL1 ARG 91 HD2 0.08 0.07 -0.45 -0.04 3.22 2.88 7fabL1 ARG 91 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 7fabL1 VAL 92 H -0.39 0.76 0.17 -0.55 8.24 8.22 7fabL1 VAL 92 HA -0.09 0.15 0.83 -0.75 4.13 4.26 7fabL1 VAL 92 HB -0.18 -0.05 -0.23 -0.04 2.12 1.61 7fabL1 VAL 92 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 7fabL1 VAL 92 HG23 -0.08 0.01 -0.36 -0.04 0.95 0.48 7fabL1 PHE 93 H 0.11 0.16 0.14 -0.55 8.34 8.20 7fabL1 PHE 93 HA -0.07 0.22 1.07 -0.75 4.62 5.09 7fabL1 PHE 93 HB2 -0.06 -0.07 0.10 -0.04 3.15 3.08 7fabL1 PHE 93 HB3 0.01 0.28 0.07 -0.04 3.06 3.37 7fabL1 PHE 93 HD2 -0.08 0.02 -0.09 -0.04 7.28 7.09 7fabL1 PHE 93 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.79 7fabL1 PHE 93 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.75 7fabL1 GLY 94 H 0.11 0.74 0.28 -0.55 8.43 9.02 7fabL1 GLY 94 HA2 0.06 0.12 0.76 -0.51 4.01 4.43 7fabL1 GLY 94 HA3 0.06 -0.06 0.28 -0.51 4.01 3.79 7fabL1 GLY 95 H 0.08 0.17 0.16 -0.55 8.43 8.29 7fabL1 GLY 95 HA2 0.15 0.07 0.27 -0.51 4.01 4.00 7fabL1 GLY 95 HA3 0.08 0.34 0.23 -0.51 4.01 4.15 7fabL1 GLY 96 H -0.01 -0.13 -0.18 -0.55 8.43 7.57 7fabL1 GLY 96 HA2 -0.73 0.09 0.32 -0.51 4.01 3.18 7fabL1 GLY 96 HA3 -0.44 0.15 0.57 -0.51 4.01 3.78 7fabL1 THR 97 H -0.13 0.31 0.28 -0.55 8.28 8.18 7fabL1 THR 97 HA 0.02 0.37 0.81 -0.75 4.39 4.84 7fabL1 THR 97 HB 0.16 -0.12 0.08 -0.04 4.32 4.39 7fabL1 THR 97 HG23 0.06 -0.02 -0.40 -0.04 1.22 0.81 7fabL1 LYS 98 H 0.04 0.65 0.25 -0.55 8.42 8.81 7fabL1 LYS 98 HA 0.07 0.11 0.77 -0.75 4.32 4.52 7fabL1 LYS 98 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 7fabL1 LYS 98 HB3 0.05 -0.04 0.28 -0.04 1.79 2.04 7fabL1 LYS 98 HG2 0.07 0.09 -0.15 -0.04 1.46 1.43 7fabL1 LYS 98 HG3 0.05 -0.02 -0.00 -0.04 1.46 1.45 7fabL1 LYS 98 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 7fabL1 LYS 98 HD3 0.06 -0.05 -0.03 -0.04 1.68 1.62 7fabL1 LYS 98 HE2 0.09 0.02 -0.09 -0.04 2.99 2.97 7fabL1 LYS 98 HE3 0.08 0.00 -0.04 -0.04 2.99 2.99 7fabL1 LEU 99 H 0.18 0.76 0.42 -0.55 8.37 9.19 7fabL1 LEU 99 HA 0.07 0.26 0.98 -0.75 4.35 4.90 7fabL1 LEU 99 HB2 0.19 -0.01 0.02 -0.04 1.64 1.80 7fabL1 LEU 99 HB3 0.26 -0.02 0.20 -0.04 1.64 2.05 7fabL1 LEU 99 HG -0.10 -0.04 -0.16 -0.04 1.64 1.30 7fabL1 LEU 99 HD13 0.06 0.03 -0.46 -0.04 0.93 0.52 7fabL1 LEU 99 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.59 7fabL1 THR 100 H 0.05 0.57 0.37 -0.55 8.28 8.72 7fabL1 THR 100 HA 0.08 0.15 0.90 -0.75 4.39 4.77 7fabL1 THR 100 HB 0.06 -0.05 0.09 -0.04 4.32 4.37 7fabL1 THR 100 HG23 0.10 -0.02 -0.22 -0.04 1.22 1.04 7fabL1 VAL 101 H 0.06 0.22 0.11 -0.55 8.24 8.08 7fabL1 VAL 101 HA 0.02 0.21 0.83 -0.75 4.13 4.43 7fabL1 VAL 101 HB 0.01 -0.01 0.11 -0.04 2.12 2.18 7fabL1 VAL 101 HG13 -0.00 0.03 -0.21 -0.04 0.97 0.74 7fabL1 VAL 101 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 7fabL1 LEU 102 H 0.02 0.63 0.21 -0.55 8.37 8.69 7fabL1 LEU 102 HA 0.07 0.09 0.64 -0.75 4.35 4.39 7fabL1 LEU 102 HB2 0.02 -0.02 -0.12 -0.04 1.64 1.47 7fabL1 LEU 102 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 7fabL1 LEU 102 HG 0.02 0.04 -0.14 -0.04 1.64 1.53 7fabL1 LEU 102 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 7fabL1 LEU 102 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 7fabL1 ARG 103 H 0.06 0.12 0.13 -0.55 8.46 8.21 7fabL1 ARG 103 HA 0.04 0.02 0.28 -0.75 4.34 3.94 7fabL1 ARG 103 HB2 0.01 0.16 0.00 -0.04 1.90 2.03 7fabL1 ARG 103 HB3 0.02 0.00 0.15 -0.04 1.80 1.92 7fabL1 ARG 103 HG2 0.01 -0.12 -0.29 -0.04 1.67 1.23 7fabL1 ARG 103 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 7fabL1 ARG 103 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 7fabL1 ARG 103 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 7fabL1 GLN 104 H 0.06 0.02 -0.30 -0.55 8.47 7.70 7fabL1 GLN 104 HA -0.05 0.11 0.53 -0.75 4.36 4.20 7fabL1 GLN 104 HB2 -0.26 -0.06 0.02 -0.04 2.15 1.81 7fabL1 GLN 104 HB3 -0.39 0.08 -0.00 -0.04 2.02 1.67 7fabL1 GLN 104 HG2 -0.10 -0.04 -0.05 -0.04 2.40 2.17 7fabL1 GLN 104 HG3 -0.04 0.08 -0.27 -0.04 2.39 2.11 7fabL1 GLN 104 HE21 -0.02 -0.04 0.10 -0.04 6.97 6.97 7fabL1 GLN 104 HE22 0.03 0.50 0.17 -0.04 7.69 8.34 7fabL1 PRO 105 HA 0.06 -0.03 0.42 -0.51 4.44 4.38 7fabL1 PRO 105 HB2 0.03 0.14 -0.01 -0.04 2.28 2.40 7fabL1 PRO 105 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 7fabL1 PRO 105 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 7fabL1 PRO 105 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.05 7fabL1 PRO 105 HD2 -0.08 0.05 0.22 -0.04 3.68 3.83 7fabL1 PRO 105 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 7fabL1 LYS 106 H 0.10 0.01 0.15 -0.55 8.42 8.13 7fabL1 LYS 106 HA 0.30 0.21 0.53 -0.75 4.32 4.62 7fabL1 LYS 106 HB2 0.10 -0.05 0.17 -0.04 1.87 2.05 7fabL1 LYS 106 HB3 0.09 -0.09 0.17 -0.04 1.79 1.93 7fabL1 LYS 106 HG2 0.22 0.11 -0.10 -0.04 1.46 1.66 7fabL1 LYS 106 HG3 0.09 -0.00 0.14 -0.04 1.46 1.64 7fabL1 LYS 106 HD2 0.07 -0.06 -0.04 -0.04 1.69 1.62 7fabL1 LYS 106 HD3 0.07 0.03 -0.07 -0.04 1.68 1.67 7fabL1 LYS 106 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.94 7fabL1 LYS 106 HE3 0.02 -0.05 0.05 -0.04 2.99 2.96 7fabL1 ALA 107 H 0.32 0.50 0.35 -0.55 8.40 9.03 7fabL1 ALA 107 HA 0.11 0.09 0.80 -0.75 4.34 4.59 7fabL1 ALA 107 HB3 0.13 -0.01 0.10 -0.04 1.41 1.60 7fabL1 ALA 108 H 0.09 0.06 0.06 -0.55 8.40 8.07 7fabL1 ALA 108 HA 0.09 0.09 0.51 -0.75 4.34 4.28 7fabL1 ALA 108 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 7fabL1 PRO 109 HA 0.07 0.28 0.39 -0.51 4.44 4.67 7fabL1 PRO 109 HB2 -0.14 0.01 -0.18 -0.04 2.28 1.94 7fabL1 PRO 109 HB3 -0.32 -0.03 -0.11 -0.04 2.02 1.52 7fabL1 PRO 109 HG2 -0.15 -0.00 -0.05 -0.04 2.03 1.79 7fabL1 PRO 109 HG3 -0.37 0.00 -0.10 -0.04 2.03 1.52 7fabL1 PRO 109 HD2 -0.07 0.07 0.15 -0.04 3.68 3.78 7fabL1 PRO 109 HD3 -0.55 0.14 0.13 -0.04 3.65 3.33 7fabL1 SER 110 H 0.05 0.60 0.29 -0.55 8.46 8.85 7fabL1 SER 110 HA -0.01 0.09 0.73 -0.75 4.49 4.55 7fabL1 SER 110 HB2 0.02 -0.11 0.11 -0.04 3.95 3.94 7fabL1 SER 110 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 7fabL1 VAL 111 H -0.05 0.20 0.11 -0.55 8.24 7.95 7fabL1 VAL 111 HA -0.06 0.37 0.97 -0.75 4.13 4.65 7fabL1 VAL 111 HB -0.09 -0.03 0.00 -0.04 2.12 1.96 7fabL1 VAL 111 HG13 -0.14 -0.01 -0.25 -0.04 0.97 0.52 7fabL1 VAL 111 HG23 -0.11 0.02 -0.29 -0.04 0.95 0.53 7fabL1 THR 112 H -0.07 0.63 0.31 -0.55 8.28 8.60 7fabL1 THR 112 HA -0.16 0.15 0.90 -0.75 4.39 4.53 7fabL1 THR 112 HB -0.06 -0.06 0.11 -0.04 4.32 4.26 7fabL1 THR 112 HG23 -0.42 0.00 -0.08 -0.04 1.22 0.68 7fabL1 LEU 113 H -0.23 0.23 0.13 -0.55 8.37 7.96 7fabL1 LEU 113 HA -0.06 0.34 1.10 -0.75 4.35 4.97 7fabL1 LEU 113 HB2 -0.11 -0.03 -0.15 -0.04 1.64 1.31 7fabL1 LEU 113 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 7fabL1 LEU 113 HG 0.08 0.01 -0.44 -0.04 1.64 1.26 7fabL1 LEU 113 HD13 0.18 0.01 -0.27 -0.04 0.93 0.81 7fabL1 LEU 113 HD23 0.05 -0.03 -0.35 -0.04 0.89 0.52 7fabL1 PHE 114 H 0.14 0.56 0.29 -0.55 8.34 8.78 7fabL1 PHE 114 HA 0.02 0.18 0.95 -0.75 4.62 5.01 7fabL1 PHE 114 HB2 -0.03 -0.07 0.17 -0.04 3.15 3.19 7fabL1 PHE 114 HB3 -0.02 0.13 0.06 -0.04 3.06 3.18 7fabL1 PHE 114 HD2 -0.01 0.04 -0.01 -0.04 7.28 7.26 7fabL1 PHE 114 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 7fabL1 PHE 114 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 7fabL1 PRO 115 HA -0.22 0.08 0.56 -0.51 4.44 4.36 7fabL1 PRO 115 HB2 0.07 0.11 0.03 -0.04 2.28 2.45 7fabL1 PRO 115 HB3 0.25 -0.00 0.06 -0.04 2.02 2.29 7fabL1 PRO 115 HG2 0.11 0.01 -0.01 -0.04 2.03 2.10 7fabL1 PRO 115 HG3 0.16 0.03 0.08 -0.04 2.03 2.26 7fabL1 PRO 115 HD2 0.24 0.06 0.27 -0.04 3.68 4.21 7fabL1 PRO 115 HD3 0.11 0.18 0.13 -0.04 3.65 4.04 7fabL1 PRO 116 HA -0.23 0.11 0.64 -0.51 4.44 4.45 7fabL1 PRO 116 HB2 -0.46 0.02 -0.03 -0.04 2.28 1.77 7fabL1 PRO 116 HB3 -0.36 -0.10 0.14 -0.04 2.02 1.66 7fabL1 PRO 116 HG2 -1.70 0.03 -0.07 -0.04 2.03 0.25 7fabL1 PRO 116 HG3 -0.75 0.02 -0.25 -0.04 2.03 1.01 7fabL1 PRO 116 HD2 -1.42 0.10 0.10 -0.04 3.68 2.41 7fabL1 PRO 116 HD3 -1.19 0.11 0.10 -0.04 3.65 2.64 7fabL1 SER 117 H -0.10 0.08 0.19 -0.55 8.46 8.09 7fabL1 SER 117 HA -0.02 0.18 0.63 -0.75 4.49 4.52 7fabL1 SER 117 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.95 7fabL1 SER 117 HB3 -0.06 0.15 0.15 -0.04 3.93 4.14 7fabL1 SER 118 H 0.01 0.20 0.17 -0.55 8.46 8.30 7fabL1 SER 118 HA 0.03 0.14 0.41 -0.75 4.49 4.33 7fabL1 SER 118 HB2 0.03 0.04 0.05 -0.04 3.95 4.02 7fabL1 SER 118 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 7fabL1 GLU 119 H -0.01 0.05 -0.16 -0.55 8.60 7.94 7fabL1 GLU 119 HA -0.01 0.11 0.39 -0.75 4.29 4.03 7fabL1 GLU 119 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 7fabL1 GLU 119 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 7fabL1 GLU 119 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.19 7fabL1 GLU 119 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 7fabL1 GLU 120 H -0.04 0.09 -0.27 -0.55 8.60 7.83 7fabL1 GLU 120 HA -0.03 0.05 0.37 -0.75 4.29 3.92 7fabL1 GLU 120 HB2 -0.06 -0.07 0.08 -0.04 2.09 2.00 7fabL1 GLU 120 HB3 -0.08 0.12 0.09 -0.04 1.99 2.07 7fabL1 GLU 120 HG2 -0.06 0.21 -0.33 -0.04 2.34 2.11 7fabL1 GLU 120 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.19 7fabL1 LEU 121 H -0.03 0.32 -0.25 -0.55 8.37 7.87 7fabL1 LEU 121 HA -0.01 0.15 0.47 -0.75 4.35 4.20 7fabL1 LEU 121 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 7fabL1 LEU 121 HB3 0.06 -0.06 0.07 -0.04 1.64 1.67 7fabL1 LEU 121 HG -0.08 0.04 -0.02 -0.04 1.64 1.55 7fabL1 LEU 121 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 7fabL1 LEU 121 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 7fabL1 GLN 122 H 0.00 0.35 -0.30 -0.55 8.47 7.98 7fabL1 GLN 122 HA 0.01 0.01 0.39 -0.75 4.36 4.01 7fabL1 GLN 122 HB2 -0.00 0.27 0.20 -0.04 2.15 2.58 7fabL1 GLN 122 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 7fabL1 GLN 122 HG2 0.01 0.05 0.04 -0.04 2.40 2.46 7fabL1 GLN 122 HG3 0.00 -0.06 0.02 -0.04 2.39 2.32 7fabL1 GLN 122 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 7fabL1 GLN 122 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 7fabL1 ALA 123 H -0.01 0.30 -0.16 -0.55 8.40 7.98 7fabL1 ALA 123 HA -0.01 0.04 0.55 -0.75 4.34 4.17 7fabL1 ALA 123 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 7fabL1 ASN 124 H -0.00 0.42 -0.72 -0.55 8.53 7.68 7fabL1 ASN 124 HA 0.01 0.04 0.32 -0.75 4.76 4.38 7fabL1 ASN 124 HB2 0.00 -0.00 -0.28 -0.04 2.88 2.56 7fabL1 ASN 124 HB3 -0.00 0.05 0.27 -0.04 2.79 3.07 7fabL1 ASN 124 HD21 0.01 -0.08 0.09 -0.04 7.03 7.01 7fabL1 ASN 124 HD22 0.00 0.01 0.19 -0.04 7.74 7.90 7fabL1 LYS 125 H -0.02 0.45 -0.08 -0.55 8.42 8.21 7fabL1 LYS 125 HA -0.03 0.16 0.86 -0.75 4.32 4.56 7fabL1 LYS 125 HB2 -0.04 0.03 -0.17 -0.04 1.87 1.65 7fabL1 LYS 125 HB3 -0.05 -0.08 -0.13 -0.04 1.79 1.49 7fabL1 LYS 125 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 7fabL1 LYS 125 HG3 -0.03 0.17 -0.14 -0.04 1.46 1.42 7fabL1 LYS 125 HD2 -0.02 0.12 -0.10 -0.04 1.69 1.65 7fabL1 LYS 125 HD3 -0.03 -0.05 -0.09 -0.04 1.68 1.46 7fabL1 LYS 125 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 7fabL1 LYS 125 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 7fabL1 ALA 126 H -0.09 0.35 0.13 -0.55 8.40 8.25 7fabL1 ALA 126 HA -0.19 0.03 0.63 -0.75 4.34 4.06 7fabL1 ALA 126 HB3 -0.23 0.02 -0.25 -0.04 1.41 0.90 7fabL1 THR 127 H -0.19 0.16 0.13 -0.55 8.28 7.83 7fabL1 THR 127 HA -0.16 0.42 1.03 -0.75 4.39 4.93 7fabL1 THR 127 HB -0.04 -0.06 0.04 -0.04 4.32 4.22 7fabL1 THR 127 HG23 0.14 0.01 -0.17 -0.04 1.22 1.15 7fabL1 LEU 128 H -0.26 0.53 0.25 -0.55 8.37 8.35 7fabL1 LEU 128 HA -0.12 0.30 0.72 -0.75 4.35 4.49 7fabL1 LEU 128 HB2 -0.41 -0.05 0.10 -0.04 1.64 1.24 7fabL1 LEU 128 HB3 0.17 0.02 -0.10 -0.04 1.64 1.68 7fabL1 LEU 128 HG -0.27 0.04 -0.04 -0.04 1.64 1.33 7fabL1 LEU 128 HD13 -0.57 -0.01 -0.32 -0.04 0.93 -0.01 7fabL1 LEU 128 HD23 -0.15 0.00 -0.15 -0.04 0.89 0.55 7fabL1 VAL 129 H 0.10 0.52 0.20 -0.55 8.24 8.51 7fabL1 VAL 129 HA -0.19 0.23 0.89 -0.75 4.13 4.30 7fabL1 VAL 129 HB 0.15 -0.05 0.16 -0.04 2.12 2.34 7fabL1 VAL 129 HG13 -0.21 0.00 -0.14 -0.04 0.97 0.59 7fabL1 VAL 129 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 7fabL1 CYS 130 H 0.10 0.67 0.30 -0.55 8.50 9.03 7fabL1 CYS 130 HA -0.04 0.28 1.00 -0.75 4.58 5.07 7fabL1 CYS 130 HB2 -0.24 -0.04 -0.04 -0.04 2.97 2.61 7fabL1 CYS 130 HB3 -0.06 -0.04 0.17 -0.04 2.97 3.00 7fabL1 LEU 131 H -0.03 0.76 0.35 -0.55 8.37 8.90 7fabL1 LEU 131 HA 0.02 0.15 0.94 -0.75 4.35 4.70 7fabL1 LEU 131 HB2 0.04 -0.04 0.16 -0.04 1.64 1.76 7fabL1 LEU 131 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 7fabL1 LEU 131 HG 0.10 0.04 -0.19 -0.04 1.64 1.54 7fabL1 LEU 131 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.00 7fabL1 LEU 131 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 7fabL1 ILE 132 H 0.06 0.67 0.32 -0.55 8.25 8.75 7fabL1 ILE 132 HA 0.00 0.35 0.99 -0.75 4.18 4.76 7fabL1 ILE 132 HB 0.07 -0.10 -0.02 -0.04 1.89 1.80 7fabL1 ILE 132 HG12 -0.12 0.03 -0.33 -0.04 1.49 1.03 7fabL1 ILE 132 HG13 -0.05 -0.13 -0.69 -0.04 1.21 0.31 7fabL1 ILE 132 HG23 -0.23 0.01 -0.21 -0.04 0.93 0.46 7fabL1 ILE 132 HD13 -0.08 -0.02 -0.31 -0.04 0.88 0.43 7fabL1 SER 133 H 0.09 0.70 0.36 -0.55 8.46 9.06 7fabL1 SER 133 HA 0.19 0.20 1.04 -0.75 4.49 5.17 7fabL1 SER 133 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 7fabL1 SER 133 HB3 0.07 0.01 -0.23 -0.04 3.93 3.74 7fabL1 ASP 134 H 0.03 0.21 0.18 -0.55 8.40 8.27 7fabL1 ASP 134 HA 0.00 -0.03 0.26 -0.75 4.63 4.10 7fabL1 ASP 134 HB2 0.06 0.11 -0.22 -0.04 2.71 2.62 7fabL1 ASP 134 HB3 0.04 0.03 0.17 -0.04 2.70 2.90 7fabL1 PHE 135 H -0.13 0.29 -0.08 -0.55 8.34 7.87 7fabL1 PHE 135 HA -0.02 0.42 0.83 -0.75 4.62 5.10 7fabL1 PHE 135 HB2 -0.59 0.10 -0.05 -0.04 3.15 2.58 7fabL1 PHE 135 HB3 -0.24 -0.04 -0.27 -0.04 3.06 2.47 7fabL1 PHE 135 HD2 -0.08 0.13 -0.38 -0.04 7.28 6.91 7fabL1 PHE 135 HE2 -0.05 -0.01 -0.43 -0.04 7.38 6.85 7fabL1 PHE 135 HZ 0.02 0.00 -0.37 -0.04 7.32 6.93 7fabL1 TYR 136 H 0.30 0.67 0.31 -0.55 8.29 9.01 7fabL1 TYR 136 HA 0.21 -0.04 0.51 -0.75 4.56 4.47 7fabL1 TYR 136 HB2 0.11 0.03 -0.26 -0.04 3.06 2.89 7fabL1 TYR 136 HB3 0.12 0.02 0.05 -0.04 2.98 3.12 7fabL1 TYR 136 HD2 0.16 0.09 -0.15 -0.04 7.15 7.21 7fabL1 TYR 136 HE2 0.13 0.01 -0.03 -0.04 6.85 6.92 7fabL1 PRO 137 HA -1.27 0.13 0.35 -0.51 4.44 3.14 7fabL1 PRO 137 HB2 -0.30 -0.03 0.08 -0.04 2.28 1.99 7fabL1 PRO 137 HB3 -0.56 0.07 0.12 -0.04 2.02 1.60 7fabL1 PRO 137 HG2 -0.16 -0.02 0.07 -0.04 2.03 1.89 7fabL1 PRO 137 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 7fabL1 PRO 137 HD2 -0.04 0.10 0.46 -0.04 3.68 4.17 7fabL1 PRO 137 HD3 0.03 0.12 0.10 -0.04 3.65 3.86 7fabL1 GLY 138 H -0.57 0.14 0.05 -0.55 8.43 7.50 7fabL1 GLY 138 HA2 -0.55 0.12 0.19 -0.51 4.01 3.26 7fabL1 GLY 138 HA3 -1.38 0.03 0.28 -0.51 4.01 2.43 7fabL1 ALA 139 H -0.01 0.16 -0.26 -0.55 8.40 7.74 7fabL1 ALA 139 HA 0.00 0.24 1.03 -0.75 4.34 4.86 7fabL1 ALA 139 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 7fabL1 VAL 140 H -0.01 0.31 0.17 -0.55 8.24 8.17 7fabL1 VAL 140 HA -0.05 0.23 0.75 -0.75 4.13 4.30 7fabL1 VAL 140 HB -0.22 0.05 -0.11 -0.04 2.12 1.80 7fabL1 VAL 140 HG13 -0.69 0.00 -0.22 -0.04 0.97 0.03 7fabL1 VAL 140 HG23 -0.16 -0.02 -0.22 -0.04 0.95 0.50 7fabL1 THR 141 H -0.08 0.63 0.32 -0.55 8.28 8.60 7fabL1 THR 141 HA -0.03 0.15 0.83 -0.75 4.39 4.59 7fabL1 THR 141 HB -0.04 -0.08 0.09 -0.04 4.32 4.24 7fabL1 THR 141 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 7fabL1 VAL 142 H -0.02 0.30 0.15 -0.55 8.24 8.12 7fabL1 VAL 142 HA -0.15 0.31 0.95 -0.75 4.13 4.49 7fabL1 VAL 142 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 7fabL1 VAL 142 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.56 7fabL1 VAL 142 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.51 7fabL1 ALA 143 H -0.18 0.74 0.35 -0.55 8.40 8.76 7fabL1 ALA 143 HA 0.09 0.16 0.67 -0.75 4.34 4.51 7fabL1 ALA 143 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 7fabL1 TRP 144 H 0.30 0.29 0.22 -0.55 7.97 8.23 7fabL1 TRP 144 HA 0.04 0.38 1.15 -0.75 4.62 5.42 7fabL1 TRP 144 HB2 0.05 0.04 0.08 -0.04 3.23 3.36 7fabL1 TRP 144 HB3 0.10 0.03 -0.00 -0.04 3.23 3.31 7fabL1 TRP 144 HD1 0.02 0.01 -0.23 -0.04 7.22 6.99 7fabL1 TRP 144 HE1 0.01 -0.04 -0.25 -0.04 10.20 9.88 7fabL1 TRP 144 HE3 0.13 0.08 -0.20 -0.04 7.59 7.55 7fabL1 TRP 144 HZ2 -0.04 -0.00 -0.40 -0.04 7.44 6.96 7fabL1 TRP 144 HZ3 0.03 -0.01 -0.29 -0.04 7.13 6.82 7fabL1 TRP 144 HH2 -0.06 -0.04 -0.44 -0.04 7.19 6.61 7fabL1 LYS 145 H 0.23 0.52 0.27 -0.55 8.42 8.88 7fabL1 LYS 145 HA 0.08 0.25 0.68 -0.75 4.32 4.58 7fabL1 LYS 145 HB2 0.04 -0.10 -0.04 -0.04 1.87 1.73 7fabL1 LYS 145 HB3 0.01 0.13 -0.42 -0.04 1.79 1.47 7fabL1 LYS 145 HG2 0.01 0.06 -0.26 -0.04 1.46 1.22 7fabL1 LYS 145 HG3 0.04 0.05 -0.41 -0.04 1.46 1.10 7fabL1 LYS 145 HD2 0.05 -0.21 -0.92 -0.04 1.69 0.57 7fabL1 LYS 145 HD3 0.00 -0.02 -0.28 -0.04 1.68 1.34 7fabL1 LYS 145 HE2 0.01 -0.06 -0.23 -0.04 2.99 2.67 7fabL1 LYS 145 HE3 0.01 0.02 -0.16 -0.04 2.99 2.82 7fabL1 ALA 146 H -0.06 0.73 0.03 -0.55 8.40 8.56 7fabL1 ALA 146 HA -0.83 0.19 0.82 -0.75 4.34 3.77 7fabL1 ALA 146 HB3 -0.56 -0.00 0.05 -0.04 1.41 0.86 7fabL1 ASP 147 H -0.27 0.74 0.11 -0.55 8.40 8.43 7fabL1 ASP 147 HA -0.06 -0.01 0.30 -0.75 4.63 4.11 7fabL1 ASP 147 HB2 0.00 0.17 0.25 -0.04 2.71 3.09 7fabL1 ASP 147 HB3 -0.01 -0.02 0.22 -0.04 2.70 2.85 7fabL1 GLY 148 H -0.02 0.08 0.24 -0.55 8.43 8.19 7fabL1 GLY 148 HA2 -0.01 0.19 0.79 -0.51 4.01 4.47 7fabL1 GLY 148 HA3 -0.01 -0.03 0.27 -0.51 4.01 3.73 7fabL1 SER 149 H -0.02 0.28 0.17 -0.55 8.46 8.35 7fabL1 SER 149 HA 0.01 0.15 0.60 -0.75 4.49 4.49 7fabL1 SER 149 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 7fabL1 SER 149 HB3 0.01 -0.08 0.12 -0.04 3.93 3.94 7fabL1 PRO 150 HA 0.06 0.27 0.73 -0.51 4.44 5.00 7fabL1 PRO 150 HB2 0.05 0.02 -0.09 -0.04 2.28 2.22 7fabL1 PRO 150 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 7fabL1 PRO 150 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 7fabL1 PRO 150 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 7fabL1 PRO 150 HD2 0.02 0.03 0.27 -0.04 3.68 3.96 7fabL1 PRO 150 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 7fabL1 VAL 151 H 0.14 0.75 0.27 -0.55 8.24 8.84 7fabL1 VAL 151 HA 0.05 0.06 0.78 -0.75 4.13 4.26 7fabL1 VAL 151 HB 0.19 -0.04 -0.03 -0.04 2.12 2.20 7fabL1 VAL 151 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 7fabL1 VAL 151 HG23 0.10 0.00 -0.25 -0.04 0.95 0.77 7fabL1 LYS 152 H 0.04 0.04 0.15 -0.55 8.42 8.10 7fabL1 LYS 152 HA 0.06 0.24 0.98 -0.75 4.32 4.85 7fabL1 LYS 152 HB2 0.03 -0.04 0.13 -0.04 1.87 1.94 7fabL1 LYS 152 HB3 0.03 -0.00 -0.03 -0.04 1.79 1.74 7fabL1 LYS 152 HG2 0.04 0.01 -0.16 -0.04 1.46 1.31 7fabL1 LYS 152 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.44 7fabL1 LYS 152 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 7fabL1 LYS 152 HD3 0.06 0.06 0.18 -0.04 1.68 1.93 7fabL1 LYS 152 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 7fabL1 LYS 152 HE3 0.05 0.01 0.04 -0.04 2.99 3.04 7fabL1 ALA 153 H 0.01 -0.02 0.18 -0.55 8.40 8.03 7fabL1 ALA 153 HA -0.00 0.08 0.49 -0.75 4.34 4.16 7fabL1 ALA 153 HB3 -0.00 0.01 0.12 -0.04 1.41 1.51 7fabL1 GLY 154 H -0.03 0.14 0.22 -0.55 8.43 8.22 7fabL1 GLY 154 HA2 -0.05 0.01 0.34 -0.51 4.01 3.79 7fabL1 GLY 154 HA3 -0.09 0.20 0.43 -0.51 4.01 4.04 7fabL1 VAL 155 H -0.03 0.18 -0.11 -0.55 8.24 7.73 7fabL1 VAL 155 HA -0.12 0.31 0.87 -0.75 4.13 4.43 7fabL1 VAL 155 HB 0.05 0.05 0.06 -0.04 2.12 2.25 7fabL1 VAL 155 HG13 0.24 -0.02 -0.20 -0.04 0.97 0.95 7fabL1 VAL 155 HG23 -0.13 0.02 -0.32 -0.04 0.95 0.47 7fabL1 GLU 156 H 0.08 0.60 0.33 -0.55 8.60 9.07 7fabL1 GLU 156 HA 0.06 0.15 0.87 -0.75 4.29 4.63 7fabL1 GLU 156 HB2 0.09 -0.04 0.20 -0.04 2.09 2.30 7fabL1 GLU 156 HB3 0.04 0.01 0.01 -0.04 1.99 2.00 7fabL1 GLU 156 HG2 -0.01 0.01 -0.31 -0.04 2.34 1.99 7fabL1 GLU 156 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 7fabL1 THR 157 H 0.10 0.24 0.14 -0.55 8.28 8.21 7fabL1 THR 157 HA 0.18 0.26 1.20 -0.75 4.39 5.28 7fabL1 THR 157 HB 0.10 -0.01 0.10 -0.04 4.32 4.46 7fabL1 THR 157 HG23 0.09 0.08 -0.03 -0.04 1.22 1.31 7fabL1 THR 158 H 0.15 0.50 0.32 -0.55 8.28 8.70 7fabL1 THR 158 HA 0.08 0.07 0.74 -0.75 4.39 4.53 7fabL1 THR 158 HB 0.09 0.09 0.12 -0.04 4.32 4.59 7fabL1 THR 158 HG23 0.13 0.01 0.01 -0.04 1.22 1.34 7fabL1 THR 159 H 0.07 0.07 0.19 -0.55 8.28 8.06 7fabL1 THR 159 HA 0.07 0.12 0.65 -0.75 4.39 4.49 7fabL1 THR 159 HB 0.06 -0.05 0.13 -0.04 4.32 4.43 7fabL1 THR 159 HG23 0.06 0.05 0.01 -0.04 1.22 1.29 7fabL1 PRO 160 HA 0.20 0.21 0.34 -0.51 4.44 4.68 7fabL1 PRO 160 HB2 0.05 0.01 0.02 -0.04 2.28 2.33 7fabL1 PRO 160 HB3 0.28 -0.05 -0.09 -0.04 2.02 2.13 7fabL1 PRO 160 HG2 0.13 0.18 0.09 -0.04 2.03 2.39 7fabL1 PRO 160 HG3 0.23 -0.01 -0.02 -0.04 2.03 2.19 7fabL1 PRO 160 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 7fabL1 PRO 160 HD3 0.08 0.12 0.33 -0.04 3.65 4.13 7fabL1 SER 161 H 0.13 0.41 0.40 -0.55 8.46 8.86 7fabL1 SER 161 HA 0.14 0.15 0.92 -0.75 4.49 4.95 7fabL1 SER 161 HB2 0.03 -0.01 0.10 -0.04 3.95 4.02 7fabL1 SER 161 HB3 0.07 0.09 -0.09 -0.04 3.93 3.96 7fabL1 LYS 162 H -0.09 0.13 0.14 -0.55 8.42 8.05 7fabL1 LYS 162 HA -0.68 0.14 0.54 -0.75 4.32 3.57 7fabL1 LYS 162 HB2 -0.45 -0.04 0.06 -0.04 1.87 1.40 7fabL1 LYS 162 HB3 -0.19 -0.03 0.10 -0.04 1.79 1.62 7fabL1 LYS 162 HG2 -0.26 0.18 -0.07 -0.04 1.46 1.27 7fabL1 LYS 162 HG3 -0.71 0.05 -0.20 -0.04 1.46 0.55 7fabL1 LYS 162 HD2 -0.19 -0.06 -0.02 -0.04 1.69 1.37 7fabL1 LYS 162 HD3 -0.11 -0.03 -0.02 -0.04 1.68 1.48 7fabL1 LYS 162 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 7fabL1 LYS 162 HE3 -0.09 -0.01 0.06 -0.04 2.99 2.91 7fabL1 GLN 163 H -0.26 0.79 0.31 -0.55 8.47 8.77 7fabL1 GLN 163 HA -0.08 0.13 0.66 -0.75 4.36 4.32 7fabL1 GLN 163 HB2 -0.09 -0.08 -0.02 -0.04 2.15 1.91 7fabL1 GLN 163 HB3 -0.05 -0.11 0.11 -0.04 2.02 1.93 7fabL1 GLN 163 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.26 7fabL1 GLN 163 HG3 -0.12 0.17 -0.04 -0.04 2.39 2.36 7fabL1 GLN 163 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 7fabL1 GLN 163 HE22 -0.05 -0.05 -0.11 -0.04 7.69 7.44 7fabL1 SER 164 H -0.05 0.14 0.14 -0.55 8.46 8.14 7fabL1 SER 164 HA -0.04 0.16 0.38 -0.75 4.49 4.24 7fabL1 SER 164 HB2 -0.02 0.04 0.05 -0.04 3.95 3.97 7fabL1 SER 164 HB3 -0.03 0.08 0.13 -0.04 3.93 4.07 7fabL1 ASN 165 H -0.05 0.02 -0.16 -0.55 8.53 7.80 7fabL1 ASN 165 HA -0.04 0.13 0.37 -0.75 4.76 4.48 7fabL1 ASN 165 HB2 -0.03 0.05 0.13 -0.04 2.88 2.99 7fabL1 ASN 165 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 7fabL1 ASN 165 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.89 7fabL1 ASN 165 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 7fabL1 ASN 166 H -0.09 0.48 -0.77 -0.55 8.53 7.60 7fabL1 ASN 166 HA -0.12 0.11 0.27 -0.75 4.76 4.27 7fabL1 ASN 166 HB2 -0.09 0.19 0.03 -0.04 2.88 2.97 7fabL1 ASN 166 HB3 -0.09 -0.07 0.16 -0.04 2.79 2.75 7fabL1 ASN 166 HD21 -0.02 0.25 0.05 -0.04 7.03 7.27 7fabL1 ASN 166 HD22 -0.06 -0.13 -0.04 -0.04 7.74 7.47 7fabL1 LYS 167 H -0.08 -0.04 -0.53 -0.55 8.42 7.22 7fabL1 LYS 167 HA 0.16 0.24 0.74 -0.75 4.32 4.70 7fabL1 LYS 167 HB2 -0.04 -0.14 -0.10 -0.04 1.87 1.55 7fabL1 LYS 167 HB3 0.00 -0.01 -0.21 -0.04 1.79 1.54 7fabL1 LYS 167 HG2 0.09 0.07 -0.26 -0.04 1.46 1.32 7fabL1 LYS 167 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.19 7fabL1 LYS 167 HD2 0.01 -0.14 -0.08 -0.04 1.69 1.44 7fabL1 LYS 167 HD3 0.05 0.30 -0.16 -0.04 1.68 1.83 7fabL1 LYS 167 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 7fabL1 LYS 167 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 7fabL1 TYR 168 H -0.16 0.69 0.21 -0.55 8.29 8.48 7fabL1 TYR 168 HA -0.24 0.28 0.82 -0.75 4.56 4.67 7fabL1 TYR 168 HB2 -1.38 0.06 -0.08 -0.04 3.06 1.62 7fabL1 TYR 168 HB3 -0.53 -0.01 -0.09 -0.04 2.98 2.31 7fabL1 TYR 168 HD2 -0.09 0.09 -0.33 -0.04 7.15 6.77 7fabL1 TYR 168 HE2 0.02 0.03 -0.06 -0.04 6.85 6.79 7fabL1 ALA 169 H -0.04 0.51 0.37 -0.55 8.40 8.70 7fabL1 ALA 169 HA 0.11 0.23 1.00 -0.75 4.34 4.93 7fabL1 ALA 169 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 7fabL1 ALA 170 H 0.25 0.77 0.40 -0.55 8.40 9.27 7fabL1 ALA 170 HA 0.16 0.12 0.48 -0.75 4.34 4.35 7fabL1 ALA 170 HB3 0.23 0.02 -0.12 -0.04 1.41 1.50 7fabL1 SER 171 H 0.13 0.29 0.25 -0.55 8.46 8.58 7fabL1 SER 171 HA 0.04 0.27 1.09 -0.75 4.49 5.14 7fabL1 SER 171 HB2 0.27 -0.07 -0.07 -0.04 3.95 4.04 7fabL1 SER 171 HB3 -0.01 0.06 0.01 -0.04 3.93 3.94 7fabL1 SER 172 H 0.00 0.67 0.39 -0.55 8.46 8.97 7fabL1 SER 172 HA 0.26 0.31 0.95 -0.75 4.49 5.25 7fabL1 SER 172 HB2 0.15 0.00 -0.10 -0.04 3.95 3.96 7fabL1 SER 172 HB3 0.23 -0.04 0.05 -0.04 3.93 4.13 7fabL1 TYR 173 H 0.33 0.63 0.36 -0.55 8.29 9.06 7fabL1 TYR 173 HA 0.08 0.29 1.06 -0.75 4.56 5.23 7fabL1 TYR 173 HB2 -0.00 -0.01 0.16 -0.04 3.06 3.17 7fabL1 TYR 173 HB3 -0.05 0.00 -0.04 -0.04 2.98 2.85 7fabL1 TYR 173 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 7fabL1 TYR 173 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.69 7fabL1 LEU 174 H -0.31 0.53 0.29 -0.55 8.37 8.33 7fabL1 LEU 174 HA -0.45 0.32 0.95 -0.75 4.35 4.41 7fabL1 LEU 174 HB2 -2.19 -0.02 -0.12 -0.04 1.64 -0.73 7fabL1 LEU 174 HB3 -1.13 -0.08 0.08 -0.04 1.64 0.46 7fabL1 LEU 174 HG -0.48 -0.02 -0.42 -0.04 1.64 0.67 7fabL1 LEU 174 HD13 -0.40 0.00 -0.14 -0.04 0.93 0.35 7fabL1 LEU 174 HD23 -0.58 -0.02 -0.16 -0.04 0.89 0.09 7fabL1 SER 175 H -0.20 0.54 0.27 -0.55 8.46 8.53 7fabL1 SER 175 HA -0.15 0.27 1.04 -0.75 4.49 4.90 7fabL1 SER 175 HB2 -0.09 -0.02 0.20 -0.04 3.95 4.00 7fabL1 SER 175 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.82 7fabL1 LEU 176 H -0.14 0.67 0.34 -0.55 8.37 8.69 7fabL1 LEU 176 HA -0.05 0.14 0.82 -0.75 4.35 4.50 7fabL1 LEU 176 HB2 -0.11 -0.01 -0.15 -0.04 1.64 1.33 7fabL1 LEU 176 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 7fabL1 LEU 176 HG -0.31 -0.01 -0.50 -0.04 1.64 0.78 7fabL1 LEU 176 HD13 -0.48 0.00 -0.23 -0.04 0.93 0.18 7fabL1 LEU 176 HD23 -0.07 0.03 -0.17 -0.04 0.89 0.64 7fabL1 THR 177 H 0.03 0.07 0.14 -0.55 8.28 7.97 7fabL1 THR 177 HA 0.01 0.30 0.72 -0.75 4.39 4.66 7fabL1 THR 177 HB 0.03 0.08 0.13 -0.04 4.32 4.52 7fabL1 THR 177 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 7fabL1 PRO 178 HA 0.19 0.07 0.32 -0.51 4.44 4.52 7fabL1 PRO 178 HB2 0.08 0.01 0.02 -0.04 2.28 2.35 7fabL1 PRO 178 HB3 0.11 0.05 0.05 -0.04 2.02 2.19 7fabL1 PRO 178 HG2 0.03 0.11 -0.01 -0.04 2.03 2.11 7fabL1 PRO 178 HG3 0.02 0.12 -0.20 -0.04 2.03 1.93 7fabL1 PRO 178 HD2 0.03 0.08 0.13 -0.04 3.68 3.88 7fabL1 PRO 178 HD3 0.01 0.31 -0.05 -0.04 3.65 3.88 7fabL1 GLU 179 H 0.07 0.11 -0.26 -0.55 8.60 7.98 7fabL1 GLU 179 HA 0.07 0.11 0.37 -0.75 4.29 4.08 7fabL1 GLU 179 HB2 0.04 0.06 -0.00 -0.04 2.09 2.14 7fabL1 GLU 179 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 7fabL1 GLU 179 HG2 0.04 0.06 0.02 -0.04 2.34 2.41 7fabL1 GLU 179 HG3 0.05 -0.16 0.03 -0.04 2.34 2.23 7fabL1 GLN 180 H 0.11 0.03 -0.17 -0.55 8.47 7.89 7fabL1 GLN 180 HA 0.18 0.06 0.30 -0.75 4.36 4.15 7fabL1 GLN 180 HB2 0.14 0.00 0.11 -0.04 2.15 2.36 7fabL1 GLN 180 HB3 0.24 0.06 -0.06 -0.04 2.02 2.23 7fabL1 GLN 180 HG2 0.14 0.06 0.03 -0.04 2.40 2.58 7fabL1 GLN 180 HG3 0.09 -0.08 0.06 -0.04 2.39 2.43 7fabL1 GLN 180 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 7fabL1 GLN 180 HE22 0.08 0.02 0.01 -0.04 7.69 7.76 7fabL1 TRP 181 H 0.31 0.38 -0.34 -0.55 7.97 7.77 7fabL1 TRP 181 HA 0.15 0.04 0.36 -0.75 4.62 4.42 7fabL1 TRP 181 HB2 -0.08 -0.06 -0.08 -0.04 3.23 2.97 7fabL1 TRP 181 HB3 0.01 0.07 0.06 -0.04 3.23 3.33 7fabL1 TRP 181 HD1 0.02 0.01 -0.05 -0.04 7.22 7.15 7fabL1 TRP 181 HE1 0.03 -0.03 -0.07 -0.04 10.20 10.09 7fabL1 TRP 181 HE3 -0.30 -0.00 -0.11 -0.04 7.59 7.13 7fabL1 TRP 181 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.37 7fabL1 TRP 181 HZ3 0.15 -0.00 -0.21 -0.04 7.13 7.02 7fabL1 TRP 181 HH2 0.09 -0.01 -0.35 -0.04 7.19 6.88 7fabL1 LYS 182 H 0.12 0.53 -0.07 -0.55 8.42 8.46 7fabL1 LYS 182 HA -0.37 0.02 0.28 -0.75 4.32 3.50 7fabL1 LYS 182 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 7fabL1 LYS 182 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 7fabL1 LYS 182 HG2 -0.10 0.03 0.11 -0.04 1.46 1.46 7fabL1 LYS 182 HG3 -0.09 -0.04 0.06 -0.04 1.46 1.35 7fabL1 LYS 182 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 7fabL1 LYS 182 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 7fabL1 LYS 182 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 7fabL1 LYS 182 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 7fabL1 SER 183 H 0.02 0.40 -0.39 -0.55 8.46 7.95 7fabL1 SER 183 HA -0.13 0.08 0.55 -0.75 4.49 4.23 7fabL1 SER 183 HB2 -0.19 -0.09 0.17 -0.04 3.95 3.79 7fabL1 SER 183 HB3 -0.06 -0.06 0.04 -0.04 3.93 3.81 7fabL1 HIS 184 H -0.06 0.50 -0.35 -0.55 8.41 7.96 7fabL1 HIS 184 HA -0.09 0.10 0.79 -0.75 4.63 4.68 7fabL1 HIS 184 HB2 -0.17 0.09 -0.05 -0.04 3.26 3.09 7fabL1 HIS 184 HB3 -0.27 -0.15 0.08 -0.04 3.20 2.81 7fabL1 HIS 184 HD2 -0.12 -0.09 -0.03 -0.04 6.97 6.68 7fabL1 HIS 184 HE1 0.09 -0.11 -0.04 -0.04 7.75 7.65 7fabL1 LYS 185 H -0.03 0.06 0.15 -0.55 8.42 8.05 7fabL1 LYS 185 HA -0.08 0.18 0.60 -0.75 4.32 4.26 7fabL1 LYS 185 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.88 7fabL1 LYS 185 HB3 -0.04 0.01 0.08 -0.04 1.79 1.80 7fabL1 LYS 185 HG2 -0.06 0.08 -0.02 -0.04 1.46 1.41 7fabL1 LYS 185 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.39 7fabL1 LYS 185 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 7fabL1 LYS 185 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 7fabL1 LYS 185 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 7fabL1 LYS 185 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 7fabL1 SER 186 H -0.07 0.05 0.07 -0.55 8.46 7.96 7fabL1 SER 186 HA 0.04 0.38 0.85 -0.75 4.49 5.01 7fabL1 SER 186 HB2 0.04 0.03 -0.01 -0.04 3.95 3.97 7fabL1 SER 186 HB3 0.01 0.05 -0.20 -0.04 3.93 3.75 7fabL1 TYR 187 H 0.27 0.69 0.39 -0.55 8.29 9.09 7fabL1 TYR 187 HA 0.14 0.32 0.85 -0.75 4.56 5.12 7fabL1 TYR 187 HB2 0.40 -0.03 0.05 -0.04 3.06 3.43 7fabL1 TYR 187 HB3 0.38 -0.00 -0.06 -0.04 2.98 3.26 7fabL1 TYR 187 HD2 0.23 0.01 -0.18 -0.04 7.15 7.17 7fabL1 TYR 187 HE2 0.06 0.09 -0.08 -0.04 6.85 6.88 7fabL1 SER 188 H 0.22 0.61 0.30 -0.55 8.46 9.04 7fabL1 SER 188 HA 0.07 0.33 1.16 -0.75 4.49 5.30 7fabL1 SER 188 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 7fabL1 SER 188 HB3 -0.03 0.02 -0.08 -0.04 3.93 3.80 7fabL1 CYS 189 H -0.17 0.58 0.26 -0.55 8.50 8.63 7fabL1 CYS 189 HA -1.03 0.20 0.83 -0.75 4.58 3.82 7fabL1 CYS 189 HB2 -1.01 -0.01 -0.02 -0.04 2.97 1.88 7fabL1 CYS 189 HB3 -0.40 -0.03 0.10 -0.04 2.97 2.60 7fabL1 GLN 190 H -0.38 0.80 0.22 -0.55 8.47 8.56 7fabL1 GLN 190 HA -0.15 0.18 0.83 -0.75 4.36 4.47 7fabL1 GLN 190 HB2 -0.10 -0.04 -0.17 -0.04 2.15 1.80 7fabL1 GLN 190 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.92 7fabL1 GLN 190 HG2 -0.07 -0.04 -0.23 -0.04 2.40 2.03 7fabL1 GLN 190 HG3 -0.07 0.03 -0.12 -0.04 2.39 2.18 7fabL1 GLN 190 HE21 -0.02 0.01 -0.12 -0.04 6.97 6.79 7fabL1 GLN 190 HE22 -0.04 -0.02 -0.16 -0.04 7.69 7.44 7fabL1 VAL 191 H -0.14 0.75 0.31 -0.55 8.24 8.62 7fabL1 VAL 191 HA -0.15 0.33 1.06 -0.75 4.13 4.61 7fabL1 VAL 191 HB -0.15 0.01 0.13 -0.04 2.12 2.07 7fabL1 VAL 191 HG13 -0.23 -0.00 -0.21 -0.04 0.97 0.49 7fabL1 VAL 191 HG23 -0.22 -0.01 -0.31 -0.04 0.95 0.37 7fabL1 THR 192 H -0.09 0.51 0.23 -0.55 8.28 8.38 7fabL1 THR 192 HA -0.04 0.36 0.99 -0.75 4.39 4.95 7fabL1 THR 192 HB -0.05 -0.06 0.03 -0.04 4.32 4.19 7fabL1 THR 192 HG23 -0.04 -0.03 -0.38 -0.04 1.22 0.73 7fabL1 HIS 193 H 0.02 0.83 0.21 -0.55 8.41 8.93 7fabL1 HIS 193 HA -0.11 0.13 0.85 -0.75 4.63 4.74 7fabL1 HIS 193 HB2 -0.21 0.01 -0.13 -0.04 3.26 2.89 7fabL1 HIS 193 HB3 -0.09 0.04 0.13 -0.04 3.20 3.24 7fabL1 HIS 193 HD2 -0.11 0.39 0.13 -0.04 6.97 7.33 7fabL1 HIS 193 HE1 0.10 0.20 -0.16 -0.04 7.75 7.85 7fabL1 GLU 194 H -0.25 0.21 0.08 -0.55 8.60 8.09 7fabL1 GLU 194 HA -0.17 0.01 0.33 -0.75 4.29 3.70 7fabL1 GLU 194 HB2 -0.32 0.13 -0.19 -0.04 2.09 1.67 7fabL1 GLU 194 HB3 -0.16 -0.00 0.20 -0.04 1.99 1.98 7fabL1 GLU 194 HG2 -0.87 0.04 -0.04 -0.04 2.34 1.43 7fabL1 GLU 194 HG3 -0.30 0.06 0.03 -0.04 2.34 2.09 7fabL1 GLY 195 H -0.08 0.02 -0.31 -0.55 8.43 7.52 7fabL1 GLY 195 HA2 -0.04 -0.03 0.21 -0.51 4.01 3.64 7fabL1 GLY 195 HA3 -0.04 0.10 0.33 -0.51 4.01 3.89 7fabL1 SER 196 H -0.02 0.74 -0.25 -0.55 8.46 8.38 7fabL1 SER 196 HA -0.02 0.16 1.06 -0.75 4.49 4.94 7fabL1 SER 196 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 7fabL1 SER 196 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 7fabL1 THR 197 H -0.02 0.16 0.14 -0.55 8.28 8.01 7fabL1 THR 197 HA -0.04 0.31 0.84 -0.75 4.39 4.75 7fabL1 THR 197 HB -0.03 -0.02 0.01 -0.04 4.32 4.23 7fabL1 THR 197 HG23 -0.05 -0.02 -0.32 -0.04 1.22 0.79 7fabL1 VAL 198 H -0.07 0.69 0.33 -0.55 8.24 8.64 7fabL1 VAL 198 HA -0.05 0.10 0.74 -0.75 4.13 4.17 7fabL1 VAL 198 HB -0.09 -0.01 0.16 -0.04 2.12 2.14 7fabL1 VAL 198 HG13 -0.06 0.00 -0.01 -0.04 0.97 0.86 7fabL1 VAL 198 HG23 -0.04 0.05 -0.09 -0.04 0.95 0.82 7fabL1 GLU 199 H -0.05 0.22 0.14 -0.55 8.60 8.36 7fabL1 GLU 199 HA -0.11 0.35 0.97 -0.75 4.29 4.74 7fabL1 GLU 199 HB2 -0.06 -0.05 -0.19 -0.04 2.09 1.76 7fabL1 GLU 199 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 7fabL1 GLU 199 HG2 -0.04 -0.00 -0.21 -0.04 2.34 2.05 7fabL1 GLU 199 HG3 -0.08 0.03 -0.16 -0.04 2.34 2.09 7fabL1 LYS 200 H -0.11 0.54 0.28 -0.55 8.42 8.58 7fabL1 LYS 200 HA -0.05 0.15 0.85 -0.75 4.32 4.52 7fabL1 LYS 200 HB2 -0.12 -0.05 0.02 -0.04 1.87 1.69 7fabL1 LYS 200 HB3 -0.07 0.03 0.02 -0.04 1.79 1.74 7fabL1 LYS 200 HG2 -0.09 -0.03 -0.34 -0.04 1.46 0.95 7fabL1 LYS 200 HG3 -0.10 -0.01 -0.20 -0.04 1.46 1.12 7fabL1 LYS 200 HD2 -0.06 -0.04 0.13 -0.04 1.69 1.68 7fabL1 LYS 200 HD3 -0.05 0.16 0.19 -0.04 1.68 1.93 7fabL1 LYS 200 HE2 -0.07 -0.05 0.05 -0.04 2.99 2.88 7fabL1 LYS 200 HE3 -0.08 0.09 0.12 -0.04 2.99 3.09 7fabL1 THR 201 H -0.00 0.22 0.20 -0.55 8.28 8.15 7fabL1 THR 201 HA 0.08 0.35 1.12 -0.75 4.39 5.18 7fabL1 THR 201 HB 0.02 -0.02 0.02 -0.04 4.32 4.30 7fabL1 THR 201 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 7fabL1 VAL 202 H 0.20 0.68 0.42 -0.55 8.24 8.99 7fabL1 VAL 202 HA 0.14 0.14 0.67 -0.75 4.13 4.33 7fabL1 VAL 202 HB 0.37 0.02 0.01 -0.04 2.12 2.48 7fabL1 VAL 202 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 7fabL1 VAL 202 HG23 0.40 -0.01 -0.17 -0.04 0.95 1.13 7fabL1 ALA 203 H 0.18 0.23 0.21 -0.55 8.40 8.48 7fabL1 ALA 203 HA -0.03 0.25 0.86 -0.75 4.34 4.66 7fabL1 ALA 203 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 7fabL1 PRO 204 HA -0.12 0.07 0.39 -0.51 4.44 4.26 7fabL1 PRO 204 HB2 -0.33 0.03 0.09 -0.04 2.28 2.03 7fabL1 PRO 204 HB3 -0.61 -0.04 0.02 -0.04 2.02 1.35 7fabL1 PRO 204 HG2 -0.62 0.27 0.12 -0.04 2.03 1.76 7fabL1 PRO 204 HG3 -2.19 -0.03 -0.07 -0.04 2.03 -0.30 7fabL1 PRO 204 HD2 -0.29 0.23 0.21 -0.04 3.68 3.79 7fabL1 PRO 204 HD3 -0.51 0.06 0.00 -0.04 3.65 3.16