============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 27 1.000 57.214 -5.967 -21.218 -99.200 -91.000 PHE 29 1.000 51.312 -7.567 -20.013 -99.200 -91.000 TYR 32 0.840 59.386 -10.854 -21.804 -99.200 -91.000 HIS 35 0.900 57.150 -13.100 -10.671 -99.200 -91.000 TRP 36 1.040 50.573 -7.546 -9.090 -99.200 -91.000 TRP6 36 1.020 50.519 -5.201 -9.168 -99.200 -91.000 TRP 47 1.040 56.416 -13.968 -5.782 -99.200 -91.000 TRP6 47 1.020 55.266 -15.933 -5.295 -99.200 -91.000 TRP 52 1.040 53.429 -20.324 -16.999 -99.200 -91.000 TRP6 52 1.020 54.442 -20.641 -14.889 -99.200 -91.000 TYR 53 0.840 53.686 -18.141 -22.261 -99.200 -91.000 TYR 59 0.840 52.426 -22.069 -9.574 -99.200 -91.000 TYR 60 0.840 47.325 -16.148 -6.192 -99.200 -91.000 PHE 68 1.000 46.511 -9.337 -1.137 -99.200 -91.000 TYR 80 0.840 43.470 -5.373 -14.983 -99.200 -91.000 TYR 94 0.840 50.669 -4.316 -1.965 -99.200 -91.000 TYR 95 0.840 58.515 -1.691 -5.431 -99.200 -91.000 PHE 106 1.000 57.751 -18.935 -9.431 -99.200 -91.000 PHE 108 1.000 60.729 -11.152 -8.302 -99.200 -91.000 TYR 110 0.840 63.609 -4.222 -18.025 -99.200 -91.000 TRP 111 1.040 62.249 -5.121 -9.709 -99.200 -91.000 TRP6 111 1.020 61.433 -5.832 -7.646 -99.200 -91.000 PHE 130 1.000 49.187 12.398 26.113 -99.200 -91.000 TYR 145 0.840 48.962 11.879 13.474 -99.200 -91.000 PHE 146 1.000 43.512 6.907 9.202 -99.200 -91.000 TRP 154 1.040 58.723 22.993 18.651 -99.200 -91.000 TRP6 154 1.020 58.312 22.326 20.862 -99.200 -91.000 HIS 164 0.900 64.951 15.498 13.261 -99.200 -91.000 PHE 166 1.000 63.177 12.392 15.964 -99.200 -91.000 TYR 176 0.840 49.443 7.443 9.925 -99.200 -91.000 TYR 194 0.840 61.740 26.880 25.152 -99.200 -91.000 HIS 200 0.900 44.537 15.124 12.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8fabB1 ALA 1 HA 0.01 -0.05 0.15 -0.75 4.34 3.69 8fabB1 ALA 1 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 8fabB1 VAL 2 H -0.08 0.03 0.11 -0.55 8.24 7.74 8fabB1 VAL 2 HA -0.01 0.27 0.75 -0.75 4.13 4.38 8fabB1 VAL 2 HB -0.82 -0.05 0.10 -0.04 2.12 1.31 8fabB1 VAL 2 HG13 -0.65 -0.02 -0.15 -0.04 0.97 0.11 8fabB1 VAL 2 HG23 -0.42 -0.01 -0.06 -0.04 0.95 0.42 8fabB1 LYS 3 H 0.06 0.50 0.30 -0.55 8.42 8.71 8fabB1 LYS 3 HA 0.05 0.11 0.74 -0.75 4.32 4.47 8fabB1 LYS 3 HB2 0.02 0.12 -0.35 -0.04 1.87 1.62 8fabB1 LYS 3 HB3 0.01 -0.07 0.02 -0.04 1.79 1.70 8fabB1 LYS 3 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 8fabB1 LYS 3 HG3 0.04 0.03 0.02 -0.04 1.46 1.50 8fabB1 LYS 3 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.54 8fabB1 LYS 3 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 8fabB1 LYS 3 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 8fabB1 LYS 3 HE3 0.01 0.06 -0.09 -0.04 2.99 2.93 8fabB1 LEU 4 H 0.07 0.29 0.13 -0.55 8.37 8.31 8fabB1 LEU 4 HA 0.03 0.30 0.90 -0.75 4.35 4.83 8fabB1 LEU 4 HB2 0.09 0.03 -0.08 -0.04 1.64 1.64 8fabB1 LEU 4 HB3 0.02 -0.06 -0.12 -0.04 1.64 1.44 8fabB1 LEU 4 HG 0.07 -0.02 -0.44 -0.04 1.64 1.20 8fabB1 LEU 4 HD13 0.02 -0.02 -0.45 -0.04 0.93 0.44 8fabB1 LEU 4 HD23 0.15 0.03 -0.13 -0.04 0.89 0.90 8fabB1 VAL 5 H -0.00 0.64 0.25 -0.55 8.24 8.58 8fabB1 VAL 5 HA 0.05 0.08 1.07 -0.75 4.13 4.58 8fabB1 VAL 5 HB 0.00 -0.01 0.20 -0.04 2.12 2.27 8fabB1 VAL 5 HG13 0.03 0.02 -0.05 -0.04 0.97 0.92 8fabB1 VAL 5 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 8fabB1 GLN 6 H 0.09 0.01 0.22 -0.55 8.47 8.24 8fabB1 GLN 6 HA 0.13 0.36 1.09 -0.75 4.36 5.19 8fabB1 GLN 6 HB2 0.15 -0.04 0.00 -0.04 2.15 2.22 8fabB1 GLN 6 HB3 0.25 0.08 0.10 -0.04 2.02 2.41 8fabB1 GLN 6 HG2 0.38 0.11 -0.02 -0.04 2.40 2.84 8fabB1 GLN 6 HG3 0.09 0.03 -0.00 -0.04 2.39 2.47 8fabB1 GLN 6 HE21 0.31 0.11 -0.06 -0.04 6.97 7.29 8fabB1 GLN 6 HE22 0.20 -0.50 0.29 -0.04 7.69 7.65 8fabB1 ALA 7 H 0.15 0.64 0.43 -0.55 8.40 9.07 8fabB1 ALA 7 HA 0.06 0.07 0.64 -0.75 4.34 4.35 8fabB1 ALA 7 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 8fabB1 GLY 8 H 0.03 0.12 0.22 -0.55 8.43 8.25 8fabB1 GLY 8 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 8fabB1 GLY 8 HA3 -0.00 0.24 0.97 -0.51 4.01 4.71 8fabB1 GLY 9 H 0.02 -0.12 0.07 -0.55 8.43 7.86 8fabB1 GLY 9 HA2 -0.03 0.09 0.24 -0.51 4.01 3.80 8fabB1 GLY 9 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 8fabB1 GLY 10 H 0.02 0.46 0.43 -0.55 8.43 8.79 8fabB1 GLY 10 HA2 0.02 -0.01 0.39 -0.51 4.01 3.91 8fabB1 GLY 10 HA3 0.01 0.17 0.53 -0.51 4.01 4.21 8fabB1 VAL 11 H 0.04 0.22 0.23 -0.55 8.24 8.17 8fabB1 VAL 11 HA 0.09 0.26 0.94 -0.75 4.13 4.67 8fabB1 VAL 11 HB 0.09 -0.01 0.14 -0.04 2.12 2.30 8fabB1 VAL 11 HG13 0.28 0.01 -0.06 -0.04 0.97 1.16 8fabB1 VAL 11 HG23 0.08 -0.02 -0.04 -0.04 0.95 0.92 8fabB1 VAL 12 H 0.06 0.55 0.38 -0.55 8.24 8.68 8fabB1 VAL 12 HA 0.02 0.08 0.73 -0.75 4.13 4.21 8fabB1 VAL 12 HB -0.01 0.05 -0.38 -0.04 2.12 1.74 8fabB1 VAL 12 HG13 -0.02 -0.00 -0.31 -0.04 0.97 0.60 8fabB1 VAL 12 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 8fabB1 GLN 13 H -0.00 0.10 0.14 -0.55 8.47 8.16 8fabB1 GLN 13 HA -0.03 0.37 0.84 -0.75 4.36 4.79 8fabB1 GLN 13 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 8fabB1 GLN 13 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 8fabB1 GLN 13 HG2 -0.03 0.38 0.06 -0.04 2.40 2.76 8fabB1 GLN 13 HG3 0.01 -0.14 -0.04 -0.04 2.39 2.18 8fabB1 GLN 13 HE21 -0.02 -0.09 -0.02 -0.04 6.97 6.81 8fabB1 GLN 13 HE22 -0.06 0.17 -0.04 -0.04 7.69 7.72 8fabB1 PRO 14 HA -0.01 0.16 0.22 -0.51 4.44 4.31 8fabB1 PRO 14 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 8fabB1 PRO 14 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 8fabB1 PRO 14 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.91 8fabB1 PRO 14 HG3 -0.03 -0.01 -0.20 -0.04 2.03 1.74 8fabB1 PRO 14 HD2 -0.05 0.12 0.02 -0.04 3.68 3.73 8fabB1 PRO 14 HD3 -0.05 0.16 -0.40 -0.04 3.65 3.31 8fabB1 GLY 15 H -0.00 0.52 0.12 -0.55 8.43 8.52 8fabB1 GLY 15 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.85 8fabB1 GLY 15 HA3 -0.01 0.11 0.63 -0.51 4.01 4.22 8fabB1 ARG 16 H -0.02 0.53 -0.52 -0.55 8.46 7.90 8fabB1 ARG 16 HA -0.02 0.07 0.60 -0.75 4.34 4.23 8fabB1 ARG 16 HB2 -0.02 0.33 0.14 -0.04 1.90 2.31 8fabB1 ARG 16 HB3 -0.03 0.03 0.10 -0.04 1.80 1.86 8fabB1 ARG 16 HG2 -0.02 -0.04 0.11 -0.04 1.67 1.68 8fabB1 ARG 16 HG3 -0.01 0.02 0.03 -0.04 1.67 1.66 8fabB1 ARG 16 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.21 8fabB1 ARG 16 HD3 -0.01 -0.06 0.10 -0.04 3.22 3.20 8fabB1 SER 17 H -0.04 0.14 0.21 -0.55 8.46 8.22 8fabB1 SER 17 HA -0.08 0.39 1.14 -0.75 4.49 5.19 8fabB1 SER 17 HB2 -0.05 -0.07 0.03 -0.04 3.95 3.82 8fabB1 SER 17 HB3 -0.08 -0.00 0.02 -0.04 3.93 3.82 8fabB1 LEU 18 H -0.16 0.53 0.32 -0.55 8.37 8.52 8fabB1 LEU 18 HA -0.10 0.11 0.69 -0.75 4.35 4.30 8fabB1 LEU 18 HB2 -0.12 0.03 -0.37 -0.04 1.64 1.14 8fabB1 LEU 18 HB3 -0.23 -0.06 -0.06 -0.04 1.64 1.25 8fabB1 LEU 18 HG -0.15 0.07 -0.16 -0.04 1.64 1.36 8fabB1 LEU 18 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.84 8fabB1 LEU 18 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.50 8fabB1 ARG 19 H -0.10 0.26 0.19 -0.55 8.46 8.26 8fabB1 ARG 19 HA -0.18 0.32 1.25 -0.75 4.34 4.98 8fabB1 ARG 19 HB2 -0.10 -0.05 -0.01 -0.04 1.90 1.70 8fabB1 ARG 19 HB3 -0.06 -0.04 0.13 -0.04 1.80 1.78 8fabB1 ARG 19 HG2 0.05 0.03 -0.28 -0.04 1.67 1.43 8fabB1 ARG 19 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 8fabB1 ARG 19 HD2 -0.14 -0.03 -0.09 -0.04 3.22 2.93 8fabB1 ARG 19 HD3 -0.08 -0.02 -0.05 -0.04 3.22 3.03 8fabB1 LEU 20 H -0.25 0.60 0.36 -0.55 8.37 8.54 8fabB1 LEU 20 HA -0.05 0.26 1.07 -0.75 4.35 4.88 8fabB1 LEU 20 HB2 -0.70 -0.10 0.04 -0.04 1.64 0.85 8fabB1 LEU 20 HB3 -0.12 0.03 0.09 -0.04 1.64 1.59 8fabB1 LEU 20 HG -0.50 0.00 -0.16 -0.04 1.64 0.94 8fabB1 LEU 20 HD13 -0.70 -0.01 -0.13 -0.04 0.93 0.05 8fabB1 LEU 20 HD23 -0.18 0.03 -0.28 -0.04 0.89 0.42 8fabB1 SER 21 H 0.15 0.63 0.41 -0.55 8.46 9.11 8fabB1 SER 21 HA 0.25 0.33 0.90 -0.75 4.49 5.22 8fabB1 SER 21 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 8fabB1 SER 21 HB3 0.25 0.01 -0.06 -0.04 3.93 4.09 8fabB1 CYS 22 H -0.03 0.43 0.27 -0.55 8.50 8.61 8fabB1 CYS 22 HA 0.02 0.30 0.81 -0.75 4.58 4.96 8fabB1 CYS 22 HB2 -0.19 -0.01 -0.21 -0.04 2.97 2.53 8fabB1 CYS 22 HB3 -0.14 0.01 0.06 -0.04 2.97 2.85 8fabB1 ILE 23 H -0.05 0.56 0.33 -0.55 8.25 8.55 8fabB1 ILE 23 HA -0.25 0.29 1.11 -0.75 4.18 4.58 8fabB1 ILE 23 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 8fabB1 ILE 23 HG12 -0.13 0.10 -0.00 -0.04 1.49 1.41 8fabB1 ILE 23 HG13 -0.09 -0.14 -0.17 -0.04 1.21 0.77 8fabB1 ILE 23 HG23 -0.14 0.03 -0.05 -0.04 0.93 0.73 8fabB1 ILE 23 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 8fabB1 ALA 24 H -0.40 0.65 0.40 -0.55 8.40 8.51 8fabB1 ALA 24 HA -0.03 0.29 1.08 -0.75 4.34 4.92 8fabB1 ALA 24 HB3 -0.25 -0.03 0.04 -0.04 1.41 1.13 8fabB1 SER 25 H 0.01 0.52 0.45 -0.55 8.46 8.89 8fabB1 SER 25 HA -0.15 0.13 0.88 -0.75 4.49 4.59 8fabB1 SER 25 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 8fabB1 SER 25 HB3 -0.04 -0.00 0.11 -0.04 3.93 3.96 8fabB1 GLY 26 H -0.05 0.13 0.18 -0.55 8.43 8.14 8fabB1 GLY 26 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 8fabB1 GLY 26 HA3 0.04 0.34 0.45 -0.51 4.01 4.34 8fabB1 PHE 27 H -0.16 0.24 -0.16 -0.55 8.34 7.71 8fabB1 PHE 27 HA -0.00 0.15 0.58 -0.75 4.62 4.58 8fabB1 PHE 27 HB2 -0.05 -0.04 -0.00 -0.04 3.15 3.01 8fabB1 PHE 27 HB3 -0.17 0.12 -0.24 -0.04 3.06 2.72 8fabB1 PHE 27 HD2 -0.08 0.11 -0.34 -0.04 7.28 6.92 8fabB1 PHE 27 HE2 -0.03 0.06 -0.11 -0.04 7.38 7.26 8fabB1 PHE 27 HZ 0.12 0.01 -0.13 -0.04 7.32 7.27 8fabB1 THR 28 H 0.31 0.21 0.05 -0.55 8.28 8.30 8fabB1 THR 28 HA 0.01 0.10 0.53 -0.75 4.39 4.29 8fabB1 THR 28 HB 0.16 0.01 0.17 -0.04 4.32 4.62 8fabB1 THR 28 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 8fabB1 PHE 29 H -0.02 0.26 0.19 -0.55 8.34 8.22 8fabB1 PHE 29 HA -0.11 0.07 0.18 -0.75 4.62 4.01 8fabB1 PHE 29 HB2 -0.42 0.09 0.11 -0.04 3.15 2.89 8fabB1 PHE 29 HB3 -0.13 0.00 0.20 -0.04 3.06 3.09 8fabB1 PHE 29 HD2 -0.08 -0.02 -0.05 -0.04 7.28 7.09 8fabB1 PHE 29 HE2 -0.00 -0.04 -0.24 -0.04 7.38 7.06 8fabB1 PHE 29 HZ -0.04 -0.01 -0.37 -0.04 7.32 6.86 8fabB1 SER 30 H 0.11 0.05 -0.19 -0.55 8.46 7.89 8fabB1 SER 30 HA -0.07 0.21 0.20 -0.75 4.49 4.07 8fabB1 SER 30 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 8fabB1 SER 30 HB3 0.08 -0.03 0.09 -0.04 3.93 4.02 8fabB1 ASN 31 H 0.10 0.41 -0.55 -0.55 8.53 7.94 8fabB1 ASN 31 HA -0.13 0.13 0.83 -0.75 4.76 4.83 8fabB1 ASN 31 HB2 -0.13 0.15 0.07 -0.04 2.88 2.94 8fabB1 ASN 31 HB3 -0.49 -0.06 0.14 -0.04 2.79 2.33 8fabB1 ASN 31 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 8fabB1 ASN 31 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 8fabB1 TYR 32 H 0.08 0.60 0.02 -0.55 8.29 8.44 8fabB1 TYR 32 HA -0.11 0.10 1.03 -0.75 4.56 4.82 8fabB1 TYR 32 HB2 0.08 0.02 0.05 -0.04 3.06 3.17 8fabB1 TYR 32 HB3 -0.08 0.11 0.04 -0.04 2.98 3.01 8fabB1 TYR 32 HD2 0.10 0.22 -0.05 -0.04 7.15 7.37 8fabB1 TYR 32 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.82 8fabB1 GLY 33 H -0.10 0.13 0.16 -0.55 8.43 8.07 8fabB1 GLY 33 HA2 -0.14 0.17 0.64 -0.51 4.01 4.18 8fabB1 GLY 33 HA3 -0.28 -0.05 0.38 -0.51 4.01 3.55 8fabB1 MET 34 H -0.14 0.50 0.32 -0.55 8.47 8.60 8fabB1 MET 34 HA -0.03 0.16 1.06 -0.75 4.52 4.95 8fabB1 MET 34 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.07 8fabB1 MET 34 HB3 -0.06 0.02 0.02 -0.04 2.03 1.96 8fabB1 MET 34 HG2 -0.13 0.11 -0.58 -0.04 2.63 2.00 8fabB1 MET 34 HG3 -0.13 -0.02 -0.14 -0.04 2.56 2.22 8fabB1 MET 34 HE3 0.10 0.00 -0.20 -0.04 2.10 1.97 8fabB1 HIS 35 H 0.01 0.71 0.38 -0.55 8.41 8.97 8fabB1 HIS 35 HA 0.11 0.26 1.16 -0.75 4.63 5.41 8fabB1 HIS 35 HB2 0.08 -0.03 -0.12 -0.04 3.26 3.16 8fabB1 HIS 35 HB3 0.29 0.05 -0.02 -0.04 3.20 3.47 8fabB1 HIS 35 HD2 -0.01 0.04 -0.34 -0.04 6.97 6.62 8fabB1 HIS 35 HE1 -0.52 -0.04 -0.12 -0.04 7.75 7.03 8fabB1 TRP 36 H 0.29 0.54 0.38 -0.55 7.97 8.64 8fabB1 TRP 36 HA 0.09 0.31 0.97 -0.75 4.62 5.23 8fabB1 TRP 36 HB2 0.06 -0.09 0.09 -0.04 3.23 3.24 8fabB1 TRP 36 HB3 0.15 0.05 -0.04 -0.04 3.23 3.35 8fabB1 TRP 36 HD1 0.06 -0.04 -0.21 -0.04 7.22 6.99 8fabB1 TRP 36 HE1 0.07 0.16 -0.37 -0.04 10.20 10.01 8fabB1 TRP 36 HE3 0.18 0.08 -0.37 -0.04 7.59 7.44 8fabB1 TRP 36 HZ2 0.03 0.07 -0.54 -0.04 7.44 6.96 8fabB1 TRP 36 HZ3 0.09 0.00 -0.30 -0.04 7.13 6.88 8fabB1 TRP 36 HH2 0.03 0.09 -0.40 -0.04 7.19 6.86 8fabB1 VAL 37 H 0.33 0.73 0.33 -0.55 8.24 9.08 8fabB1 VAL 37 HA 0.12 0.05 0.92 -0.75 4.13 4.48 8fabB1 VAL 37 HB 0.05 0.00 -0.06 -0.04 2.12 2.07 8fabB1 VAL 37 HG13 0.20 0.01 -0.19 -0.04 0.97 0.95 8fabB1 VAL 37 HG23 -0.62 -0.04 -0.30 -0.04 0.95 -0.05 8fabB1 ARG 38 H 0.11 0.73 0.37 -0.55 8.46 9.12 8fabB1 ARG 38 HA -0.03 0.30 1.18 -0.75 4.34 5.03 8fabB1 ARG 38 HB2 -0.71 0.06 -0.09 -0.04 1.90 1.11 8fabB1 ARG 38 HB3 -0.45 -0.08 -0.20 -0.04 1.80 1.02 8fabB1 ARG 38 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 8fabB1 ARG 38 HG3 -0.07 -0.01 -0.33 -0.04 1.67 1.23 8fabB1 ARG 38 HD2 -0.16 0.12 -0.22 -0.04 3.22 2.92 8fabB1 ARG 38 HD3 0.06 -0.05 -0.18 -0.04 3.22 3.01 8fabB1 GLN 39 H -0.09 0.53 0.21 -0.55 8.47 8.56 8fabB1 GLN 39 HA 0.05 0.28 0.84 -0.75 4.36 4.78 8fabB1 GLN 39 HB2 0.24 -0.08 -0.28 -0.04 2.15 1.99 8fabB1 GLN 39 HB3 0.14 -0.08 0.07 -0.04 2.02 2.12 8fabB1 GLN 39 HG2 0.07 0.03 -0.22 -0.04 2.40 2.23 8fabB1 GLN 39 HG3 0.07 0.19 -0.30 -0.04 2.39 2.30 8fabB1 GLN 39 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.81 8fabB1 GLN 39 HE22 0.03 0.18 0.04 -0.04 7.69 7.90 8fabB1 ALA 40 H 0.02 0.18 0.06 -0.55 8.40 8.11 8fabB1 ALA 40 HA 0.01 0.18 0.58 -0.75 4.34 4.35 8fabB1 ALA 40 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 8fabB1 PRO 41 HA 0.04 -0.02 0.40 -0.51 4.44 4.35 8fabB1 PRO 41 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 8fabB1 PRO 41 HB3 0.05 0.00 0.10 -0.04 2.02 2.14 8fabB1 PRO 41 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 8fabB1 PRO 41 HG3 0.05 0.01 0.05 -0.04 2.03 2.09 8fabB1 PRO 41 HD2 0.03 0.12 0.14 -0.04 3.68 3.93 8fabB1 PRO 41 HD3 0.03 0.24 0.18 -0.04 3.65 4.06 8fabB1 GLY 42 H 0.04 0.10 0.19 -0.55 8.43 8.22 8fabB1 GLY 42 HA2 0.03 -0.02 0.34 -0.51 4.01 3.86 8fabB1 GLY 42 HA3 0.04 0.04 0.32 -0.51 4.01 3.89 8fabB1 LYS 43 H 0.03 0.48 -0.18 -0.55 8.42 8.20 8fabB1 LYS 43 HA 0.03 0.11 0.70 -0.75 4.32 4.40 8fabB1 LYS 43 HB2 0.03 0.08 -0.04 -0.04 1.87 1.89 8fabB1 LYS 43 HB3 0.03 -0.17 0.16 -0.04 1.79 1.77 8fabB1 LYS 43 HG2 0.03 0.04 -0.04 -0.04 1.46 1.45 8fabB1 LYS 43 HG3 0.03 0.18 -0.43 -0.04 1.46 1.20 8fabB1 LYS 43 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 8fabB1 LYS 43 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 8fabB1 LYS 43 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 8fabB1 LYS 43 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 8fabB1 GLY 44 H 0.04 0.07 0.12 -0.55 8.43 8.11 8fabB1 GLY 44 HA2 0.03 0.11 0.51 -0.51 4.01 4.15 8fabB1 GLY 44 HA3 0.04 -0.00 0.35 -0.51 4.01 3.88 8fabB1 LEU 45 H 0.05 0.05 0.16 -0.55 8.37 8.08 8fabB1 LEU 45 HA 0.11 0.24 0.56 -0.75 4.35 4.50 8fabB1 LEU 45 HB2 0.09 -0.04 0.11 -0.04 1.64 1.75 8fabB1 LEU 45 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.73 8fabB1 LEU 45 HG -0.00 -0.02 -0.00 -0.04 1.64 1.57 8fabB1 LEU 45 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.77 8fabB1 LEU 45 HD23 0.04 0.02 -0.14 -0.04 0.89 0.76 8fabB1 GLU 46 H 0.13 0.59 0.35 -0.55 8.60 9.12 8fabB1 GLU 46 HA 0.17 0.09 0.71 -0.75 4.29 4.50 8fabB1 GLU 46 HB2 0.09 0.07 -0.07 -0.04 2.09 2.15 8fabB1 GLU 46 HB3 0.08 0.03 0.05 -0.04 1.99 2.11 8fabB1 GLU 46 HG2 0.13 0.09 -0.31 -0.04 2.34 2.20 8fabB1 GLU 46 HG3 0.15 -0.06 0.06 -0.04 2.34 2.45 8fabB1 TRP 47 H 0.40 0.15 0.13 -0.55 7.97 8.10 8fabB1 TRP 47 HA 0.08 0.06 0.58 -0.75 4.62 4.58 8fabB1 TRP 47 HB2 0.21 0.03 0.02 -0.04 3.23 3.45 8fabB1 TRP 47 HB3 0.19 -0.02 0.11 -0.04 3.23 3.47 8fabB1 TRP 47 HD1 0.26 0.02 -0.08 -0.04 7.22 7.38 8fabB1 TRP 47 HE1 0.78 0.03 -0.26 -0.04 10.20 10.71 8fabB1 TRP 47 HE3 0.20 -0.04 -0.13 -0.04 7.59 7.57 8fabB1 TRP 47 HZ2 0.37 -0.03 -0.25 -0.04 7.44 7.49 8fabB1 TRP 47 HZ3 0.22 0.06 -0.40 -0.04 7.13 6.96 8fabB1 TRP 47 HH2 0.39 -0.05 -0.45 -0.04 7.19 7.04 8fabB1 VAL 48 H -0.29 0.58 0.41 -0.55 8.24 8.38 8fabB1 VAL 48 HA -0.19 0.12 0.91 -0.75 4.13 4.22 8fabB1 VAL 48 HB 0.13 0.05 -0.05 -0.04 2.12 2.21 8fabB1 VAL 48 HG13 0.22 -0.01 -0.19 -0.04 0.97 0.96 8fabB1 VAL 48 HG23 0.17 0.02 -0.23 -0.04 0.95 0.87 8fabB1 ALA 49 H -0.49 0.38 0.35 -0.55 8.40 8.09 8fabB1 ALA 49 HA -0.66 0.20 0.83 -0.75 4.34 3.96 8fabB1 ALA 49 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 8fabB1 VAL 50 H 0.07 0.50 0.38 -0.55 8.24 8.64 8fabB1 VAL 50 HA -0.07 0.30 1.00 -0.75 4.13 4.61 8fabB1 VAL 50 HB 0.29 -0.02 -0.12 -0.04 2.12 2.23 8fabB1 VAL 50 HG13 0.45 -0.00 -0.06 -0.04 0.97 1.32 8fabB1 VAL 50 HG23 -0.58 0.00 -0.16 -0.04 0.95 0.17 8fabB1 ILE 51 H -0.05 0.66 0.34 -0.55 8.25 8.65 8fabB1 ILE 51 HA 0.15 0.21 0.80 -0.75 4.18 4.58 8fabB1 ILE 51 HB 0.09 0.00 -0.05 -0.04 1.89 1.89 8fabB1 ILE 51 HG12 0.07 0.13 -0.06 -0.04 1.49 1.59 8fabB1 ILE 51 HG13 0.09 0.04 0.08 -0.04 1.21 1.38 8fabB1 ILE 51 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 8fabB1 ILE 51 HD13 0.10 0.02 -0.14 -0.04 0.88 0.81 8fabB1 TRP 52 H 0.47 0.53 0.21 -0.55 7.97 8.64 8fabB1 TRP 52 HA -0.01 0.07 0.62 -0.75 4.62 4.55 8fabB1 TRP 52 HB2 -0.05 -0.00 0.21 -0.04 3.23 3.34 8fabB1 TRP 52 HB3 -0.18 -0.21 -0.05 -0.04 3.23 2.75 8fabB1 TRP 52 HD1 -0.05 -0.06 0.01 -0.04 7.22 7.07 8fabB1 TRP 52 HE1 0.14 0.03 -0.00 -0.04 10.20 10.33 8fabB1 TRP 52 HE3 0.09 -0.03 -0.18 -0.04 7.59 7.43 8fabB1 TRP 52 HZ2 0.12 0.07 -0.02 -0.04 7.44 7.57 8fabB1 TRP 52 HZ3 0.27 -0.02 -0.14 -0.04 7.13 7.20 8fabB1 TRP 52 HH2 0.20 0.06 -0.04 -0.04 7.19 7.37 8fabB1 TYR 53 H 0.04 0.17 0.09 -0.55 8.29 8.04 8fabB1 TYR 53 HA -0.14 0.33 0.08 -0.75 4.56 4.08 8fabB1 TYR 53 HB2 -0.13 0.14 -0.42 -0.04 3.06 2.61 8fabB1 TYR 53 HB3 -0.20 -0.07 -0.32 -0.04 2.98 2.34 8fabB1 TYR 53 HD2 -0.15 0.20 0.03 -0.04 7.15 7.18 8fabB1 TYR 53 HE2 0.09 0.00 -0.01 -0.04 6.85 6.89 8fabB1 ASN 54 H -0.71 -0.05 -0.29 -0.55 8.53 6.93 8fabB1 ASN 54 HA -0.15 0.23 0.74 -0.75 4.76 4.82 8fabB1 ASN 54 HB2 -0.17 0.03 0.13 -0.04 2.88 2.83 8fabB1 ASN 54 HB3 -0.55 0.05 0.01 -0.04 2.79 2.27 8fabB1 ASN 54 HD21 -0.10 0.01 -0.02 -0.04 7.03 6.88 8fabB1 ASN 54 HD22 -0.12 0.05 -0.01 -0.04 7.74 7.62 8fabB1 GLY 55 H -0.02 0.55 -0.26 -0.55 8.43 8.16 8fabB1 GLY 55 HA2 0.03 0.03 0.26 -0.51 4.01 3.83 8fabB1 GLY 55 HA3 0.01 0.12 0.52 -0.51 4.01 4.14 8fabB1 SER 56 H -0.04 -0.06 -0.24 -0.55 8.46 7.58 8fabB1 SER 56 HA -0.07 0.16 0.36 -0.75 4.49 4.19 8fabB1 SER 56 HB2 -0.13 0.03 0.04 -0.04 3.95 3.85 8fabB1 SER 56 HB3 -0.09 0.02 -0.00 -0.04 3.93 3.82 8fabB1 ARG 57 H -0.04 0.06 -0.06 -0.55 8.46 7.86 8fabB1 ARG 57 HA -0.18 0.19 0.52 -0.75 4.34 4.11 8fabB1 ARG 57 HB2 -0.51 0.07 0.08 -0.04 1.90 1.50 8fabB1 ARG 57 HB3 -0.38 0.15 -0.03 -0.04 1.80 1.51 8fabB1 ARG 57 HG2 -1.08 -0.19 -0.05 -0.04 1.67 0.31 8fabB1 ARG 57 HG3 -1.11 0.02 -0.14 -0.04 1.67 0.40 8fabB1 ARG 57 HD2 -0.62 0.02 -0.13 -0.04 3.22 2.45 8fabB1 ARG 57 HD3 -1.52 -0.01 -0.07 -0.04 3.22 1.58 8fabB1 THR 58 H -0.25 0.30 0.23 -0.55 8.28 8.02 8fabB1 THR 58 HA 0.04 0.22 0.90 -0.75 4.39 4.80 8fabB1 THR 58 HB -0.21 0.09 0.20 -0.04 4.32 4.36 8fabB1 THR 58 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 8fabB1 TYR 59 H 0.06 0.42 0.37 -0.55 8.29 8.60 8fabB1 TYR 59 HA 0.16 0.18 0.88 -0.75 4.56 5.03 8fabB1 TYR 59 HB2 0.63 -0.07 -0.01 -0.04 3.06 3.58 8fabB1 TYR 59 HB3 0.47 0.05 0.04 -0.04 2.98 3.50 8fabB1 TYR 59 HD2 0.31 -0.03 -0.11 -0.04 7.15 7.28 8fabB1 TYR 59 HE2 -0.13 -0.01 -0.08 -0.04 6.85 6.58 8fabB1 TYR 60 H 0.44 0.25 0.21 -0.55 8.29 8.64 8fabB1 TYR 60 HA -0.16 0.22 1.13 -0.75 4.56 4.99 8fabB1 TYR 60 HB2 0.06 -0.05 0.06 -0.04 3.06 3.09 8fabB1 TYR 60 HB3 -0.04 0.08 0.06 -0.04 2.98 3.04 8fabB1 TYR 60 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 8fabB1 TYR 60 HE2 0.05 -0.05 -0.14 -0.04 6.85 6.67 8fabB1 GLY 61 H -0.31 0.75 0.26 -0.55 8.43 8.58 8fabB1 GLY 61 HA2 0.42 0.05 0.58 -0.51 4.01 4.55 8fabB1 GLY 61 HA3 0.06 0.17 0.36 -0.51 4.01 4.09 8fabB1 ASP 62 H 0.18 0.16 0.20 -0.55 8.40 8.40 8fabB1 ASP 62 HA 0.09 0.09 0.22 -0.75 4.63 4.28 8fabB1 ASP 62 HB2 0.10 -0.03 0.17 -0.04 2.71 2.91 8fabB1 ASP 62 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 8fabB1 SER 63 H 0.03 0.05 -0.22 -0.55 8.46 7.78 8fabB1 SER 63 HA -0.03 0.21 0.63 -0.75 4.49 4.55 8fabB1 SER 63 HB2 -0.04 0.05 0.07 -0.04 3.95 3.98 8fabB1 SER 63 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 8fabB1 VAL 64 H -0.10 0.24 -0.23 -0.55 8.24 7.60 8fabB1 VAL 64 HA -0.49 0.25 0.81 -0.75 4.13 3.94 8fabB1 VAL 64 HB -0.97 -0.06 0.07 -0.04 2.12 1.12 8fabB1 VAL 64 HG13 -0.39 -0.01 -0.19 -0.04 0.97 0.33 8fabB1 VAL 64 HG23 -0.05 -0.03 0.02 -0.04 0.95 0.85 8fabB1 LYS 65 H -0.07 0.25 -0.11 -0.55 8.42 7.94 8fabB1 LYS 65 HA -0.17 -0.05 0.17 -0.75 4.32 3.51 8fabB1 LYS 65 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 8fabB1 LYS 65 HB3 0.07 0.08 -0.05 -0.04 1.79 1.85 8fabB1 LYS 65 HG2 -0.01 0.19 0.07 -0.04 1.46 1.66 8fabB1 LYS 65 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 8fabB1 LYS 65 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 8fabB1 LYS 65 HD3 0.08 -0.04 -0.05 -0.04 1.68 1.63 8fabB1 LYS 65 HE2 0.02 0.14 0.08 -0.04 2.99 3.20 8fabB1 LYS 65 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 8fabB1 GLY 66 H -0.30 0.12 0.16 -0.55 8.43 7.86 8fabB1 GLY 66 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.70 8fabB1 GLY 66 HA3 -0.08 0.12 0.50 -0.51 4.01 4.04 8fabB1 ARG 67 H -0.15 0.51 -0.23 -0.55 8.46 8.04 8fabB1 ARG 67 HA 0.00 0.15 0.89 -0.75 4.34 4.62 8fabB1 ARG 67 HB2 -0.17 0.02 0.02 -0.04 1.90 1.74 8fabB1 ARG 67 HB3 0.12 0.23 0.01 -0.04 1.80 2.12 8fabB1 ARG 67 HG2 -0.03 -0.05 -0.16 -0.04 1.67 1.39 8fabB1 ARG 67 HG3 -0.09 0.07 -0.24 -0.04 1.67 1.37 8fabB1 ARG 67 HD2 -0.01 0.18 0.03 -0.04 3.22 3.38 8fabB1 ARG 67 HD3 -0.05 -0.09 -0.04 -0.04 3.22 3.01 8fabB1 PHE 68 H -0.02 0.23 0.18 -0.55 8.34 8.17 8fabB1 PHE 68 HA -0.10 0.33 1.01 -0.75 4.62 5.10 8fabB1 PHE 68 HB2 -0.05 -0.04 0.05 -0.04 3.15 3.06 8fabB1 PHE 68 HB3 -0.05 -0.04 -0.09 -0.04 3.06 2.84 8fabB1 PHE 68 HD2 -0.05 -0.03 -0.40 -0.04 7.28 6.76 8fabB1 PHE 68 HE2 0.05 0.06 -0.15 -0.04 7.38 7.30 8fabB1 PHE 68 HZ 0.02 0.01 -0.10 -0.04 7.32 7.21 8fabB1 THR 69 H 0.01 0.58 0.27 -0.55 8.28 8.59 8fabB1 THR 69 HA 0.15 0.13 0.87 -0.75 4.39 4.78 8fabB1 THR 69 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 8fabB1 THR 69 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 8fabB1 ILE 70 H 0.42 0.16 0.10 -0.55 8.25 8.38 8fabB1 ILE 70 HA 0.22 0.29 0.91 -0.75 4.18 4.85 8fabB1 ILE 70 HB 0.25 -0.06 -0.07 -0.04 1.89 1.97 8fabB1 ILE 70 HG12 0.26 0.02 -0.10 -0.04 1.49 1.63 8fabB1 ILE 70 HG13 0.53 0.18 0.05 -0.04 1.21 1.92 8fabB1 ILE 70 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 8fabB1 ILE 70 HD13 0.26 -0.04 -0.33 -0.04 0.88 0.73 8fabB1 SER 71 H 0.28 0.49 0.25 -0.55 8.46 8.93 8fabB1 SER 71 HA 0.15 0.13 0.51 -0.75 4.49 4.53 8fabB1 SER 71 HB2 0.16 0.02 0.09 -0.04 3.95 4.18 8fabB1 SER 71 HB3 0.12 0.09 -0.12 -0.04 3.93 3.98 8fabB1 ARG 72 H 0.17 0.28 0.20 -0.55 8.46 8.56 8fabB1 ARG 72 HA 0.21 0.18 0.79 -0.75 4.34 4.76 8fabB1 ARG 72 HB2 0.28 0.04 0.02 -0.04 1.90 2.20 8fabB1 ARG 72 HB3 0.16 0.03 -0.04 -0.04 1.80 1.90 8fabB1 ARG 72 HG2 0.09 -0.08 -0.01 -0.04 1.67 1.64 8fabB1 ARG 72 HG3 0.10 -0.07 -0.18 -0.04 1.67 1.48 8fabB1 ARG 72 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 8fabB1 ARG 72 HD3 -0.01 -0.01 -0.19 -0.04 3.22 2.96 8fabB1 ASP 73 H 0.18 0.78 0.18 -0.55 8.40 8.99 8fabB1 ASP 73 HA 0.15 0.17 0.85 -0.75 4.63 5.05 8fabB1 ASP 73 HB2 0.30 0.09 -0.02 -0.04 2.71 3.03 8fabB1 ASP 73 HB3 0.11 -0.05 0.20 -0.04 2.70 2.93 8fabB1 ASN 74 H 0.13 0.26 0.01 -0.55 8.53 8.39 8fabB1 ASN 74 HA 0.38 0.08 0.34 -0.75 4.76 4.80 8fabB1 ASN 74 HB2 0.09 0.02 0.14 -0.04 2.88 3.09 8fabB1 ASN 74 HB3 0.11 0.00 0.06 -0.04 2.79 2.93 8fabB1 ASN 74 HD21 -0.02 0.44 0.14 -0.04 7.03 7.54 8fabB1 ASN 74 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 8fabB1 SER 75 H 0.07 0.08 -0.16 -0.55 8.46 7.91 8fabB1 SER 75 HA 0.04 0.10 0.40 -0.75 4.49 4.27 8fabB1 SER 75 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 8fabB1 SER 75 HB3 0.04 -0.01 0.10 -0.04 3.93 4.01 8fabB1 LYS 76 H 0.03 0.21 -0.34 -0.55 8.42 7.76 8fabB1 LYS 76 HA -0.04 0.22 0.73 -0.75 4.32 4.48 8fabB1 LYS 76 HB2 0.02 -0.02 0.07 -0.04 1.87 1.89 8fabB1 LYS 76 HB3 -0.03 0.03 0.15 -0.04 1.79 1.89 8fabB1 LYS 76 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 8fabB1 LYS 76 HG3 0.03 -0.11 -0.15 -0.04 1.46 1.19 8fabB1 LYS 76 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 8fabB1 LYS 76 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.69 8fabB1 LYS 76 HE2 0.08 0.00 -0.03 -0.04 2.99 3.00 8fabB1 LYS 76 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 8fabB1 ARG 77 H -0.09 0.29 -0.23 -0.55 8.46 7.87 8fabB1 ARG 77 HA -0.81 -0.04 0.33 -0.75 4.34 3.06 8fabB1 ARG 77 HB2 -0.28 0.15 -0.06 -0.04 1.90 1.67 8fabB1 ARG 77 HB3 -0.53 0.00 0.38 -0.04 1.80 1.62 8fabB1 ARG 77 HG2 -0.21 -0.15 0.13 -0.04 1.67 1.41 8fabB1 ARG 77 HG3 -0.13 0.05 -0.03 -0.04 1.67 1.52 8fabB1 ARG 77 HD2 -0.23 0.20 0.16 -0.04 3.22 3.31 8fabB1 ARG 77 HD3 -0.14 -0.08 0.09 -0.04 3.22 3.04 8fabB1 THR 78 H -0.28 0.24 -0.08 -0.55 8.28 7.62 8fabB1 THR 78 HA -0.41 0.37 1.11 -0.75 4.39 4.70 8fabB1 THR 78 HB -0.27 -0.13 0.00 -0.04 4.32 3.88 8fabB1 THR 78 HG23 -0.54 0.01 -0.13 -0.04 1.22 0.51 8fabB1 LEU 79 H -0.22 0.67 0.41 -0.55 8.37 8.69 8fabB1 LEU 79 HA 0.09 0.14 0.92 -0.75 4.35 4.74 8fabB1 LEU 79 HB2 0.21 -0.01 -0.00 -0.04 1.64 1.80 8fabB1 LEU 79 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 8fabB1 LEU 79 HG 0.36 0.09 -0.22 -0.04 1.64 1.83 8fabB1 LEU 79 HD13 0.15 0.03 -0.02 -0.04 0.93 1.05 8fabB1 LEU 79 HD23 -0.59 -0.04 -0.18 -0.04 0.89 0.04 8fabB1 TYR 80 H 0.30 0.64 0.32 -0.55 8.29 9.00 8fabB1 TYR 80 HA 0.27 0.34 1.14 -0.75 4.56 5.56 8fabB1 TYR 80 HB2 0.11 -0.09 -0.08 -0.04 3.06 2.96 8fabB1 TYR 80 HB3 0.06 0.04 -0.01 -0.04 2.98 3.02 8fabB1 TYR 80 HD2 0.08 0.06 -0.21 -0.04 7.15 7.03 8fabB1 TYR 80 HE2 0.04 -0.02 -0.18 -0.04 6.85 6.65 8fabB1 MET 81 H 0.05 0.62 0.29 -0.55 8.47 8.88 8fabB1 MET 81 HA -0.04 0.27 0.79 -0.75 4.52 4.78 8fabB1 MET 81 HB2 -1.36 -0.01 -0.15 -0.04 2.15 0.58 8fabB1 MET 81 HB3 -0.93 -0.06 -0.02 -0.04 2.03 0.98 8fabB1 MET 81 HG2 -0.50 0.03 -0.37 -0.04 2.63 1.75 8fabB1 MET 81 HG3 -0.17 0.10 -0.14 -0.04 2.56 2.31 8fabB1 MET 81 HE3 -0.64 0.00 -0.18 -0.04 2.10 1.24 8fabB1 GLN 82 H -0.10 0.68 0.28 -0.55 8.47 8.79 8fabB1 GLN 82 HA -0.17 0.15 0.79 -0.75 4.36 4.37 8fabB1 GLN 82 HB2 -0.04 0.08 0.17 -0.04 2.15 2.32 8fabB1 GLN 82 HB3 -0.08 -0.00 0.08 -0.04 2.02 1.98 8fabB1 GLN 82 HG2 -0.09 -0.00 -0.04 -0.04 2.40 2.23 8fabB1 GLN 82 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 8fabB1 GLN 82 HE21 -0.07 -0.00 -0.11 -0.04 6.97 6.75 8fabB1 GLN 82 HE22 -0.09 -0.01 -0.11 -0.04 7.69 7.44 8fabB1 MET 83 H -0.32 0.78 0.34 -0.55 8.47 8.73 8fabB1 MET 83 HA -0.67 0.11 0.86 -0.75 4.52 4.06 8fabB1 MET 83 HB2 -0.47 -0.03 0.15 -0.04 2.15 1.77 8fabB1 MET 83 HB3 -0.87 0.04 -0.05 -0.04 2.03 1.11 8fabB1 MET 83 HG2 -1.63 -0.02 -0.20 -0.04 2.63 0.75 8fabB1 MET 83 HG3 -0.74 -0.04 -0.30 -0.04 2.56 1.43 8fabB1 MET 83 HE3 -0.59 0.01 -0.14 -0.04 2.10 1.34 8fabB1 ASN 84 H 0.05 0.61 0.23 -0.55 8.53 8.88 8fabB1 ASN 84 HA -0.04 0.15 0.90 -0.75 4.76 5.01 8fabB1 ASN 84 HB2 0.02 0.22 0.09 -0.04 2.88 3.17 8fabB1 ASN 84 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 8fabB1 ASN 84 HD21 -0.05 -0.09 -0.16 -0.04 7.03 6.69 8fabB1 ASN 84 HD22 -0.03 0.20 -0.12 -0.04 7.74 7.76 8fabB1 SER 85 H 0.00 0.22 0.07 -0.55 8.46 8.21 8fabB1 SER 85 HA 0.01 0.01 0.34 -0.75 4.49 4.09 8fabB1 SER 85 HB2 0.03 0.13 0.01 -0.04 3.95 4.08 8fabB1 SER 85 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 8fabB1 LEU 86 H 0.02 0.30 -0.29 -0.55 8.37 7.86 8fabB1 LEU 86 HA 0.12 0.07 0.22 -0.75 4.35 4.00 8fabB1 LEU 86 HB2 0.00 0.03 -0.16 -0.04 1.64 1.47 8fabB1 LEU 86 HB3 0.03 -0.00 -0.28 -0.04 1.64 1.34 8fabB1 LEU 86 HG -0.01 0.04 -0.39 -0.04 1.64 1.24 8fabB1 LEU 86 HD13 -0.07 0.01 -0.38 -0.04 0.93 0.45 8fabB1 LEU 86 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.67 8fabB1 ARG 87 H 0.07 0.21 0.15 -0.55 8.46 8.34 8fabB1 ARG 87 HA 0.00 0.14 0.77 -0.75 4.34 4.50 8fabB1 ARG 87 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 8fabB1 ARG 87 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 8fabB1 ARG 87 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 8fabB1 ARG 87 HG3 0.01 0.27 -0.19 -0.04 1.67 1.72 8fabB1 ARG 87 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 8fabB1 ARG 87 HD3 -0.01 -0.07 -0.00 -0.04 3.22 3.09 8fabB1 THR 88 H -0.01 0.19 0.12 -0.55 8.28 8.03 8fabB1 THR 88 HA -0.01 0.27 0.41 -0.75 4.39 4.31 8fabB1 THR 88 HB -0.03 0.08 0.09 -0.04 4.32 4.41 8fabB1 THR 88 HG23 -0.05 0.05 0.08 -0.04 1.22 1.25 8fabB1 GLU 89 H 0.01 0.04 -0.16 -0.55 8.60 7.93 8fabB1 GLU 89 HA 0.02 0.09 0.34 -0.75 4.29 3.99 8fabB1 GLU 89 HB2 0.01 -0.02 -0.05 -0.04 2.09 1.99 8fabB1 GLU 89 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 8fabB1 GLU 89 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 8fabB1 GLU 89 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 8fabB1 ASP 90 H 0.06 0.53 -0.51 -0.55 8.40 7.94 8fabB1 ASP 90 HA 0.14 0.10 0.57 -0.75 4.63 4.69 8fabB1 ASP 90 HB2 0.14 0.14 0.02 -0.04 2.71 2.97 8fabB1 ASP 90 HB3 0.31 -0.04 0.03 -0.04 2.70 2.96 8fabB1 THR 91 H 0.07 0.41 -0.22 -0.55 8.28 7.99 8fabB1 THR 91 HA 0.12 0.14 0.49 -0.75 4.39 4.39 8fabB1 THR 91 HB 0.04 0.01 0.20 -0.04 4.32 4.53 8fabB1 THR 91 HG23 0.06 -0.02 0.03 -0.04 1.22 1.25 8fabB1 ALA 92 H 0.15 0.53 0.44 -0.55 8.40 8.97 8fabB1 ALA 92 HA 0.01 0.05 0.55 -0.75 4.34 4.19 8fabB1 ALA 92 HB3 -0.24 0.01 -0.37 -0.04 1.41 0.77 8fabB1 VAL 93 H -0.06 0.64 0.23 -0.55 8.24 8.50 8fabB1 VAL 93 HA 0.00 0.13 0.76 -0.75 4.13 4.27 8fabB1 VAL 93 HB -0.12 0.02 0.13 -0.04 2.12 2.11 8fabB1 VAL 93 HG13 -0.43 -0.01 -0.24 -0.04 0.97 0.24 8fabB1 VAL 93 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 8fabB1 TYR 94 H 0.16 0.65 0.30 -0.55 8.29 8.85 8fabB1 TYR 94 HA 0.14 0.23 1.02 -0.75 4.56 5.20 8fabB1 TYR 94 HB2 0.04 0.01 0.13 -0.04 3.06 3.20 8fabB1 TYR 94 HB3 0.18 -0.02 -0.06 -0.04 2.98 3.04 8fabB1 TYR 94 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 8fabB1 TYR 94 HE2 0.11 0.05 -0.09 -0.04 6.85 6.88 8fabB1 TYR 95 H 0.44 0.82 0.34 -0.55 8.29 9.34 8fabB1 TYR 95 HA 0.27 0.08 1.04 -0.75 4.56 5.20 8fabB1 TYR 95 HB2 0.29 -0.05 -0.04 -0.04 3.06 3.22 8fabB1 TYR 95 HB3 0.33 0.06 -0.12 -0.04 2.98 3.21 8fabB1 TYR 95 HD2 0.26 0.04 -0.30 -0.04 7.15 7.11 8fabB1 TYR 95 HE2 0.08 0.08 -0.19 -0.04 6.85 6.77 8fabB1 CYS 96 H 0.02 0.04 0.14 -0.55 8.50 8.15 8fabB1 CYS 96 HA -0.58 0.32 1.15 -0.75 4.58 4.71 8fabB1 CYS 96 HB2 -0.68 0.10 0.09 -0.04 2.97 2.43 8fabB1 CYS 96 HB3 -1.71 0.00 -0.00 -0.04 2.97 1.22 8fabB1 ALA 97 H -0.28 0.66 0.26 -0.55 8.40 8.50 8fabB1 ALA 97 HA -0.24 0.26 0.81 -0.75 4.34 4.41 8fabB1 ALA 97 HB3 -0.80 -0.01 -0.18 -0.04 1.41 0.38 8fabB1 ARG 98 H -0.12 0.52 0.25 -0.55 8.46 8.56 8fabB1 ARG 98 HA -0.04 0.18 0.80 -0.75 4.34 4.52 8fabB1 ARG 98 HB2 -0.24 0.01 0.02 -0.04 1.90 1.65 8fabB1 ARG 98 HB3 -0.15 -0.16 0.06 -0.04 1.80 1.50 8fabB1 ARG 98 HG2 -0.27 0.16 -0.15 -0.04 1.67 1.37 8fabB1 ARG 98 HG3 -0.25 0.06 0.00 -0.04 1.67 1.44 8fabB1 ARG 98 HD2 -1.83 0.01 -0.12 -0.04 3.22 1.24 8fabB1 ARG 98 HD3 -1.38 -0.02 -0.11 -0.04 3.22 1.66 8fabB1 ASP 99 H 0.01 0.70 0.29 -0.55 8.40 8.85 8fabB1 ASP 99 HA -0.10 0.36 0.89 -0.75 4.63 5.03 8fabB1 ASP 99 HB2 0.11 0.03 -0.02 -0.04 2.71 2.78 8fabB1 ASP 99 HB3 -0.08 -0.01 0.13 -0.04 2.70 2.70 8fabB1 PRO 100 HA 0.06 0.14 0.43 -0.51 4.44 4.55 8fabB1 PRO 100 HB2 -0.03 0.06 -0.05 -0.04 2.28 2.22 8fabB1 PRO 100 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 8fabB1 PRO 100 HG2 -0.09 -0.10 0.06 -0.04 2.03 1.86 8fabB1 PRO 100 HG3 -0.10 0.09 -0.05 -0.04 2.03 1.93 8fabB1 PRO 100 HD2 -0.17 0.21 0.12 -0.04 3.68 3.79 8fabB1 PRO 100 HD3 -0.11 0.03 0.05 -0.04 3.65 3.58 8fabB1 ASP 101 H -0.08 -0.01 -0.06 -0.55 8.40 7.70 8fabB1 ASP 101 HA -0.08 0.25 0.82 -0.75 4.63 4.86 8fabB1 ASP 101 HB2 -0.12 -0.20 0.01 -0.04 2.71 2.36 8fabB1 ASP 101 HB3 -0.10 -0.02 -0.10 -0.04 2.70 2.44 8fabB1 ILE 102 H -0.20 0.24 0.20 -0.55 8.25 7.94 8fabB1 ILE 102 HA -0.36 0.10 0.48 -0.75 4.18 3.65 8fabB1 ILE 102 HB -0.38 0.08 0.22 -0.04 1.89 1.77 8fabB1 ILE 102 HG12 -0.73 -0.06 -0.02 -0.04 1.49 0.65 8fabB1 ILE 102 HG13 -0.78 0.01 0.16 -0.04 1.21 0.56 8fabB1 ILE 102 HG23 -0.21 -0.01 0.03 -0.04 0.93 0.70 8fabB1 ILE 102 HD13 -0.65 0.02 0.10 -0.04 0.88 0.31 8fabB1 LEU 103 H -0.16 0.05 -0.24 -0.55 8.37 7.49 8fabB1 LEU 103 HA -0.07 0.15 0.56 -0.75 4.35 4.23 8fabB1 LEU 103 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.50 8fabB1 LEU 103 HB3 0.05 0.07 0.11 -0.04 1.64 1.82 8fabB1 LEU 103 HG -0.07 -0.07 -0.01 -0.04 1.64 1.45 8fabB1 LEU 103 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 8fabB1 LEU 103 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 8fabB1 THR 104 H -0.30 0.46 -0.65 -0.55 8.28 7.25 8fabB1 THR 104 HA -0.34 -0.01 0.39 -0.75 4.39 3.69 8fabB1 THR 104 HB -0.44 0.16 0.20 -0.04 4.32 4.19 8fabB1 THR 104 HG23 -0.74 -0.04 -0.09 -0.04 1.22 0.31 8fabB1 ALA 105 H -0.15 0.04 0.13 -0.55 8.40 7.87 8fabB1 ALA 105 HA -0.02 0.22 0.51 -0.75 4.34 4.29 8fabB1 ALA 105 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.29 8fabB1 PHE 106 H -0.18 -0.01 -0.23 -0.55 8.34 7.37 8fabB1 PHE 106 HA -0.13 0.01 0.20 -0.75 4.62 3.94 8fabB1 PHE 106 HB2 -0.23 0.27 0.29 -0.04 3.15 3.43 8fabB1 PHE 106 HB3 -0.38 -0.03 0.19 -0.04 3.06 2.80 8fabB1 PHE 106 HD2 -0.43 0.05 -0.23 -0.04 7.28 6.63 8fabB1 PHE 106 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.20 8fabB1 PHE 106 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 8fabB1 SER 107 H -0.42 0.01 -0.01 -0.55 8.46 7.49 8fabB1 SER 107 HA -1.19 0.21 0.32 -0.75 4.49 3.07 8fabB1 SER 107 HB2 -0.26 -0.02 0.06 -0.04 3.95 3.70 8fabB1 SER 107 HB3 -0.26 0.16 -0.11 -0.04 3.93 3.68 8fabB1 PHE 108 H -0.25 0.23 -0.01 -0.55 8.34 7.76 8fabB1 PHE 108 HA -0.29 0.36 0.74 -0.75 4.62 4.68 8fabB1 PHE 108 HB2 -0.04 0.02 0.03 -0.04 3.15 3.12 8fabB1 PHE 108 HB3 -1.08 0.04 -0.17 -0.04 3.06 1.81 8fabB1 PHE 108 HD2 -0.24 0.05 -0.24 -0.04 7.28 6.81 8fabB1 PHE 108 HE2 -0.39 0.02 -0.19 -0.04 7.38 6.77 8fabB1 PHE 108 HZ -0.12 0.01 -0.19 -0.04 7.32 6.98 8fabB1 ASP 109 H -0.08 0.33 0.19 -0.55 8.40 8.29 8fabB1 ASP 109 HA 0.00 0.20 0.85 -0.75 4.63 4.93 8fabB1 ASP 109 HB2 -0.16 0.03 0.06 -0.04 2.71 2.60 8fabB1 ASP 109 HB3 -0.07 -0.08 0.01 -0.04 2.70 2.52 8fabB1 TYR 110 H 0.01 0.17 0.10 -0.55 8.29 8.02 8fabB1 TYR 110 HA 0.13 0.28 0.89 -0.75 4.56 5.09 8fabB1 TYR 110 HB2 -0.19 -0.13 -0.01 -0.04 3.06 2.68 8fabB1 TYR 110 HB3 -0.04 0.08 -0.14 -0.04 2.98 2.84 8fabB1 TYR 110 HD2 -0.13 -0.03 -0.11 -0.04 7.15 6.84 8fabB1 TYR 110 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.69 8fabB1 TRP 111 H 0.37 0.31 0.17 -0.55 7.97 8.28 8fabB1 TRP 111 HA 0.02 0.15 0.84 -0.75 4.62 4.87 8fabB1 TRP 111 HB2 -0.06 0.00 0.05 -0.04 3.23 3.18 8fabB1 TRP 111 HB3 -0.12 0.11 0.00 -0.04 3.23 3.18 8fabB1 TRP 111 HD1 -0.06 -0.05 -0.43 -0.04 7.22 6.63 8fabB1 TRP 111 HE1 0.02 0.22 -0.11 -0.04 10.20 10.29 8fabB1 TRP 111 HE3 -0.59 0.03 -0.15 -0.04 7.59 6.84 8fabB1 TRP 111 HZ2 0.03 -0.02 -0.08 -0.04 7.44 7.33 8fabB1 TRP 111 HZ3 -0.36 -0.02 -0.18 -0.04 7.13 6.53 8fabB1 TRP 111 HH2 -0.33 -0.04 -0.13 -0.04 7.19 6.65 8fabB1 GLY 112 H 0.22 0.47 0.25 -0.55 8.43 8.83 8fabB1 GLY 112 HA2 0.16 0.23 0.88 -0.51 4.01 4.77 8fabB1 GLY 112 HA3 0.15 -0.14 0.40 -0.51 4.01 3.91 8fabB1 GLN 113 H 0.15 0.07 0.28 -0.55 8.47 8.43 8fabB1 GLN 113 HA 0.20 0.15 0.37 -0.75 4.36 4.33 8fabB1 GLN 113 HB2 0.10 0.02 0.13 -0.04 2.15 2.35 8fabB1 GLN 113 HB3 0.10 -0.01 0.18 -0.04 2.02 2.24 8fabB1 GLN 113 HG2 0.08 0.38 -0.13 -0.04 2.40 2.69 8fabB1 GLN 113 HG3 0.07 -0.02 0.05 -0.04 2.39 2.45 8fabB1 GLN 113 HE21 0.07 0.31 0.20 -0.04 6.97 7.50 8fabB1 GLN 113 HE22 0.07 0.06 0.04 -0.04 7.69 7.81 8fabB1 GLY 114 H 0.17 -0.16 0.02 -0.55 8.43 7.91 8fabB1 GLY 114 HA2 -0.06 0.25 0.38 -0.51 4.01 4.07 8fabB1 GLY 114 HA3 -0.35 0.14 0.42 -0.51 4.01 3.71 8fabB1 VAL 115 H 0.03 0.47 0.29 -0.55 8.24 8.48 8fabB1 VAL 115 HA 0.04 0.14 0.77 -0.75 4.13 4.33 8fabB1 VAL 115 HB 0.09 0.02 -0.24 -0.04 2.12 1.96 8fabB1 VAL 115 HG13 0.14 0.04 -0.06 -0.04 0.97 1.06 8fabB1 VAL 115 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 8fabB1 LEU 116 H 0.04 0.15 0.14 -0.55 8.37 8.16 8fabB1 LEU 116 HA 0.09 0.25 1.07 -0.75 4.35 5.00 8fabB1 LEU 116 HB2 0.04 -0.00 0.05 -0.04 1.64 1.68 8fabB1 LEU 116 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 8fabB1 LEU 116 HG 0.08 0.01 -0.36 -0.04 1.64 1.32 8fabB1 LEU 116 HD13 0.06 0.05 -0.17 -0.04 0.93 0.83 8fabB1 LEU 116 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 8fabB1 VAL 117 H 0.16 0.71 0.39 -0.55 8.24 8.95 8fabB1 VAL 117 HA 0.04 0.19 0.96 -0.75 4.13 4.56 8fabB1 VAL 117 HB 0.23 0.06 0.16 -0.04 2.12 2.53 8fabB1 VAL 117 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 8fabB1 VAL 117 HG23 -0.14 -0.01 -0.19 -0.04 0.95 0.57 8fabB1 THR 118 H 0.07 0.72 0.34 -0.55 8.28 8.87 8fabB1 THR 118 HA 0.09 0.12 0.93 -0.75 4.39 4.77 8fabB1 THR 118 HB 0.14 -0.04 0.15 -0.04 4.32 4.54 8fabB1 THR 118 HG23 0.18 0.00 -0.13 -0.04 1.22 1.23 8fabB1 VAL 119 H 0.05 0.23 0.12 -0.55 8.24 8.09 8fabB1 VAL 119 HA 0.03 0.34 1.02 -0.75 4.13 4.76 8fabB1 VAL 119 HB 0.03 0.03 -0.02 -0.04 2.12 2.11 8fabB1 VAL 119 HG13 0.00 -0.02 -0.60 -0.04 0.97 0.31 8fabB1 VAL 119 HG23 0.05 -0.00 -0.41 -0.04 0.95 0.55 8fabB1 SER 120 H -0.02 0.70 0.28 -0.55 8.46 8.87 8fabB1 SER 120 HA -0.13 0.07 0.83 -0.75 4.49 4.50 8fabB1 SER 120 HB2 -0.14 0.02 -0.14 -0.04 3.95 3.65 8fabB1 SER 120 HB3 -0.30 0.01 -0.02 -0.04 3.93 3.59 8fabB1 SER 121 H -0.16 0.16 0.19 -0.55 8.46 8.10 8fabB1 SER 121 HA -0.10 0.16 0.85 -0.75 4.49 4.64 8fabB1 SER 121 HB2 -0.07 0.01 0.13 -0.04 3.95 3.97 8fabB1 SER 121 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.91 8fabB1 ALA 122 H -0.46 0.01 -0.11 -0.55 8.40 7.30 8fabB1 ALA 122 HA -0.17 -0.02 0.13 -0.75 4.34 3.52 8fabB1 ALA 122 HB3 -0.61 0.04 -0.04 -0.04 1.41 0.76 8fabB1 SER 123 H -0.02 0.08 0.10 -0.55 8.46 8.07 8fabB1 SER 123 HA 0.10 0.14 0.71 -0.75 4.49 4.69 8fabB1 SER 123 HB2 0.05 0.06 -0.05 -0.04 3.95 3.96 8fabB1 SER 123 HB3 0.06 -0.04 0.12 -0.04 3.93 4.03 8fabB1 THR 124 H 0.15 0.07 0.05 -0.55 8.28 8.00 8fabB1 THR 124 HA 0.26 0.28 0.35 -0.75 4.39 4.52 8fabB1 THR 124 HB 0.10 -0.06 0.14 -0.04 4.32 4.45 8fabB1 THR 124 HG23 0.10 0.04 -0.16 -0.04 1.22 1.16 8fabB1 LYS 125 H 0.25 0.58 0.38 -0.55 8.42 9.08 8fabB1 LYS 125 HA 0.10 0.04 0.66 -0.75 4.32 4.36 8fabB1 LYS 125 HB2 0.10 0.01 -0.05 -0.04 1.87 1.89 8fabB1 LYS 125 HB3 0.13 -0.12 0.11 -0.04 1.79 1.88 8fabB1 LYS 125 HG2 0.06 0.39 0.02 -0.04 1.46 1.89 8fabB1 LYS 125 HG3 0.05 -0.10 0.11 -0.04 1.46 1.48 8fabB1 LYS 125 HD2 0.04 -0.13 -0.01 -0.04 1.69 1.55 8fabB1 LYS 125 HD3 0.05 0.07 -0.01 -0.04 1.68 1.76 8fabB1 LYS 125 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 8fabB1 LYS 125 HE3 0.03 -0.15 0.02 -0.04 2.99 2.85 8fabB1 GLY 126 H 0.07 0.11 0.12 -0.55 8.43 8.18 8fabB1 GLY 126 HA2 0.00 0.09 0.73 -0.51 4.01 4.33 8fabB1 GLY 126 HA3 0.06 0.03 0.31 -0.51 4.01 3.90 8fabB1 PRO 127 HA 0.02 0.33 0.37 -0.51 4.44 4.65 8fabB1 PRO 127 HB2 -0.06 -0.01 -0.28 -0.04 2.28 1.88 8fabB1 PRO 127 HB3 -0.01 -0.02 -0.26 -0.04 2.02 1.69 8fabB1 PRO 127 HG2 -0.12 0.00 -0.17 -0.04 2.03 1.71 8fabB1 PRO 127 HG3 -0.24 -0.02 -0.15 -0.04 2.03 1.58 8fabB1 PRO 127 HD2 -0.07 0.05 0.12 -0.04 3.68 3.74 8fabB1 PRO 127 HD3 -0.40 0.15 0.09 -0.04 3.65 3.44 8fabB1 SER 128 H -0.04 0.68 0.23 -0.55 8.46 8.78 8fabB1 SER 128 HA -0.25 0.11 0.72 -0.75 4.49 4.30 8fabB1 SER 128 HB2 -0.12 -0.06 0.16 -0.04 3.95 3.89 8fabB1 SER 128 HB3 -0.57 -0.00 0.03 -0.04 3.93 3.34 8fabB1 VAL 129 H -0.36 0.21 0.07 -0.55 8.24 7.62 8fabB1 VAL 129 HA -0.18 0.34 0.92 -0.75 4.13 4.46 8fabB1 VAL 129 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 8fabB1 VAL 129 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 8fabB1 VAL 129 HG23 -0.13 -0.00 -0.26 -0.04 0.95 0.52 8fabB1 PHE 130 H 0.04 0.60 0.33 -0.55 8.34 8.75 8fabB1 PHE 130 HA 0.02 0.20 0.91 -0.75 4.62 5.00 8fabB1 PHE 130 HB2 0.03 -0.08 0.10 -0.04 3.15 3.16 8fabB1 PHE 130 HB3 0.02 0.10 0.05 -0.04 3.06 3.19 8fabB1 PHE 130 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 8fabB1 PHE 130 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 8fabB1 PHE 130 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.24 8fabB1 PRO 131 HA 0.13 0.12 0.52 -0.51 4.44 4.70 8fabB1 PRO 131 HB2 0.11 0.02 0.02 -0.04 2.28 2.39 8fabB1 PRO 131 HB3 0.10 0.03 -0.00 -0.04 2.02 2.11 8fabB1 PRO 131 HG2 0.10 0.02 0.12 -0.04 2.03 2.22 8fabB1 PRO 131 HG3 0.10 0.08 0.13 -0.04 2.03 2.29 8fabB1 PRO 131 HD2 0.22 0.08 0.25 -0.04 3.68 4.19 8fabB1 PRO 131 HD3 0.17 0.16 0.24 -0.04 3.65 4.18 8fabB1 LEU 132 H 0.15 0.80 0.16 -0.55 8.37 8.93 8fabB1 LEU 132 HA 0.07 0.15 0.80 -0.75 4.35 4.61 8fabB1 LEU 132 HB2 0.10 -0.17 0.03 -0.04 1.64 1.56 8fabB1 LEU 132 HB3 0.06 0.05 -0.00 -0.04 1.64 1.70 8fabB1 LEU 132 HG 0.12 -0.07 -0.41 -0.04 1.64 1.24 8fabB1 LEU 132 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.74 8fabB1 LEU 132 HD23 0.06 0.05 -0.13 -0.04 0.89 0.83 8fabB1 ALA 133 H 0.06 0.18 -0.14 -0.55 8.40 7.96 8fabB1 ALA 133 HA 0.06 0.07 0.54 -0.75 4.34 4.26 8fabB1 ALA 133 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 8fabB1 PRO 134 HA 0.00 0.18 0.49 -0.51 4.44 4.60 8fabB1 PRO 134 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.41 8fabB1 PRO 134 HB3 -0.03 0.18 0.07 -0.04 2.02 2.21 8fabB1 PRO 134 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 8fabB1 PRO 134 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 8fabB1 PRO 134 HD2 0.04 0.11 -0.02 -0.04 3.68 3.78 8fabB1 PRO 134 HD3 0.02 0.12 0.10 -0.04 3.65 3.85 8fabB1 THR 143 HA -0.03 0.02 0.38 -0.75 4.39 4.00 8fabB1 THR 143 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 8fabB1 THR 143 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 8fabB1 ALA 144 H -0.06 0.74 0.27 -0.55 8.40 8.80 8fabB1 ALA 144 HA -0.04 0.14 1.01 -0.75 4.34 4.71 8fabB1 ALA 144 HB3 -0.05 -0.00 -1.16 -0.04 1.41 0.16 8fabB1 ALA 145 H -0.05 0.25 0.23 -0.55 8.40 8.29 8fabB1 ALA 145 HA -0.11 0.30 1.00 -0.75 4.34 4.78 8fabB1 ALA 145 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 8fabB1 LEU 146 H -0.18 0.61 0.39 -0.55 8.37 8.65 8fabB1 LEU 146 HA -0.01 0.23 0.42 -0.75 4.35 4.24 8fabB1 LEU 146 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 8fabB1 LEU 146 HB3 -0.04 0.06 0.09 -0.04 1.64 1.70 8fabB1 LEU 146 HG -0.30 -0.04 -0.28 -0.04 1.64 0.98 8fabB1 LEU 146 HD13 -0.50 -0.03 -0.17 -0.04 0.93 0.19 8fabB1 LEU 146 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.56 8fabB1 GLY 147 H 0.13 0.63 0.34 -0.55 8.43 8.98 8fabB1 GLY 147 HA2 0.42 -0.02 0.41 -0.51 4.01 4.31 8fabB1 GLY 147 HA3 0.21 0.19 0.65 -0.51 4.01 4.55 8fabB1 CYS 148 H 0.34 0.53 0.33 -0.55 8.50 9.15 8fabB1 CYS 148 HA 0.15 0.28 0.96 -0.75 4.58 5.22 8fabB1 CYS 148 HB2 0.03 -0.07 0.02 -0.04 2.97 2.91 8fabB1 CYS 148 HB3 -0.01 0.04 -0.14 -0.04 2.97 2.83 8fabB1 LEU 149 H 0.14 0.75 0.27 -0.55 8.37 8.99 8fabB1 LEU 149 HA 0.11 0.15 0.93 -0.75 4.35 4.78 8fabB1 LEU 149 HB2 0.12 0.00 0.03 -0.04 1.64 1.76 8fabB1 LEU 149 HB3 0.23 0.00 0.20 -0.04 1.64 2.03 8fabB1 LEU 149 HG 0.20 -0.02 -0.18 -0.04 1.64 1.60 8fabB1 LEU 149 HD13 0.09 0.04 -0.05 -0.04 0.93 0.97 8fabB1 LEU 149 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.94 8fabB1 VAL 150 H 0.09 0.67 0.21 -0.55 8.24 8.66 8fabB1 VAL 150 HA -0.02 0.14 0.71 -0.75 4.13 4.21 8fabB1 VAL 150 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 8fabB1 VAL 150 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.58 8fabB1 VAL 150 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 8fabB1 LYS 151 H 0.04 0.74 0.20 -0.55 8.42 8.84 8fabB1 LYS 151 HA 0.15 0.04 1.01 -0.75 4.32 4.76 8fabB1 LYS 151 HB2 0.18 -0.05 -0.12 -0.04 1.87 1.85 8fabB1 LYS 151 HB3 0.20 0.14 0.10 -0.04 1.79 2.19 8fabB1 LYS 151 HG2 0.19 0.01 -0.10 -0.04 1.46 1.51 8fabB1 LYS 151 HG3 0.10 -0.02 -0.04 -0.04 1.46 1.46 8fabB1 LYS 151 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.69 8fabB1 LYS 151 HD3 0.14 0.02 -0.05 -0.04 1.68 1.75 8fabB1 LYS 151 HE2 0.07 0.01 -0.05 -0.04 2.99 2.99 8fabB1 LYS 151 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.94 8fabB1 ASP 152 H 0.07 0.20 0.22 -0.55 8.40 8.34 8fabB1 ASP 152 HA 0.00 -0.00 0.28 -0.75 4.63 4.16 8fabB1 ASP 152 HB2 0.07 0.11 -0.30 -0.04 2.71 2.55 8fabB1 ASP 152 HB3 0.04 0.02 0.14 -0.04 2.70 2.87 8fabB1 TYR 153 H -0.15 0.38 0.07 -0.55 8.29 8.03 8fabB1 TYR 153 HA -0.03 0.34 0.69 -0.75 4.56 4.81 8fabB1 TYR 153 HB2 -0.57 0.16 -0.03 -0.04 3.06 2.59 8fabB1 TYR 153 HB3 -0.20 -0.07 -0.33 -0.04 2.98 2.34 8fabB1 TYR 153 HD2 -0.08 0.14 -0.42 -0.04 7.15 6.75 8fabB1 TYR 153 HE2 -0.08 -0.05 -0.29 -0.04 6.85 6.39 8fabB1 PHE 154 H 0.23 0.70 0.32 -0.55 8.34 9.03 8fabB1 PHE 154 HA 0.23 -0.03 0.35 -0.75 4.62 4.42 8fabB1 PHE 154 HB2 0.04 -0.01 -0.11 -0.04 3.15 3.03 8fabB1 PHE 154 HB3 0.09 0.21 -0.08 -0.04 3.06 3.23 8fabB1 PHE 154 HD2 0.09 -0.02 -0.28 -0.04 7.28 7.03 8fabB1 PHE 154 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 8fabB1 PHE 154 HZ 0.07 -0.04 -0.08 -0.04 7.32 7.23 8fabB1 PRO 155 HA -1.02 0.03 0.26 -0.51 4.44 3.20 8fabB1 PRO 155 HB2 -0.42 -0.02 0.13 -0.04 2.28 1.93 8fabB1 PRO 155 HB3 -1.12 0.02 0.04 -0.04 2.02 0.92 8fabB1 PRO 155 HG2 -0.15 0.22 -0.04 -0.04 2.03 2.02 8fabB1 PRO 155 HG3 -0.16 -0.01 0.03 -0.04 2.03 1.86 8fabB1 PRO 155 HD2 0.02 0.07 0.41 -0.04 3.68 4.14 8fabB1 PRO 155 HD3 -0.03 0.05 -0.16 -0.04 3.65 3.46 8fabB1 GLU 156 H -0.30 0.05 0.07 -0.55 8.60 7.88 8fabB1 GLU 156 HA 0.01 0.03 0.44 -0.75 4.29 4.01 8fabB1 GLU 156 HB2 -0.56 -0.02 0.08 -0.04 2.09 1.54 8fabB1 GLU 156 HB3 -0.18 0.03 0.04 -0.04 1.99 1.84 8fabB1 GLU 156 HG2 -0.18 0.01 0.00 -0.04 2.34 2.14 8fabB1 GLU 156 HG3 -0.11 0.01 0.07 -0.04 2.34 2.26 8fabB1 PRO 157 HA -0.03 -0.01 0.38 -0.51 4.44 4.26 8fabB1 PRO 157 HB2 -0.05 0.11 0.05 -0.04 2.28 2.35 8fabB1 PRO 157 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 8fabB1 PRO 157 HG2 -0.07 0.00 -0.11 -0.04 2.03 1.82 8fabB1 PRO 157 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.95 8fabB1 PRO 157 HD2 -0.09 0.06 0.37 -0.04 3.68 3.98 8fabB1 PRO 157 HD3 -0.07 0.08 -0.09 -0.04 3.65 3.53 8fabB1 VAL 158 H -0.08 0.22 0.18 -0.55 8.24 8.01 8fabB1 VAL 158 HA -0.10 0.26 0.81 -0.75 4.13 4.34 8fabB1 VAL 158 HB -0.73 -0.04 -0.16 -0.04 2.12 1.14 8fabB1 VAL 158 HG13 -0.23 -0.01 -0.23 -0.04 0.97 0.46 8fabB1 VAL 158 HG23 -0.36 0.01 -0.10 -0.04 0.95 0.45 8fabB1 THR 159 H -0.10 0.52 0.28 -0.55 8.28 8.43 8fabB1 THR 159 HA -0.05 0.11 0.82 -0.75 4.39 4.51 8fabB1 THR 159 HB -0.07 0.03 0.20 -0.04 4.32 4.44 8fabB1 THR 159 HG23 -0.05 -0.00 -0.13 -0.04 1.22 0.99 8fabB1 VAL 160 H -0.04 0.25 0.11 -0.55 8.24 8.01 8fabB1 VAL 160 HA -0.14 0.33 0.99 -0.75 4.13 4.55 8fabB1 VAL 160 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 8fabB1 VAL 160 HG13 -0.18 -0.00 -0.14 -0.04 0.97 0.60 8fabB1 VAL 160 HG23 -0.07 -0.00 -0.31 -0.04 0.95 0.53 8fabB1 SER 161 H -0.20 0.61 0.30 -0.55 8.46 8.62 8fabB1 SER 161 HA 0.01 0.26 0.83 -0.75 4.49 4.83 8fabB1 SER 161 HB2 -0.08 -0.04 -0.00 -0.04 3.95 3.79 8fabB1 SER 161 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 8fabB1 TRP 162 H 0.20 0.35 0.13 -0.55 7.97 8.11 8fabB1 TRP 162 HA 0.04 0.28 1.08 -0.75 4.62 5.26 8fabB1 TRP 162 HB2 0.05 0.18 0.07 -0.04 3.23 3.48 8fabB1 TRP 162 HB3 0.09 0.01 -0.04 -0.04 3.23 3.25 8fabB1 TRP 162 HD1 0.02 0.04 -0.23 -0.04 7.22 7.01 8fabB1 TRP 162 HE1 0.03 -0.03 -0.28 -0.04 10.20 9.87 8fabB1 TRP 162 HE3 0.14 -0.06 -0.22 -0.04 7.59 7.42 8fabB1 TRP 162 HZ2 0.03 0.03 -0.20 -0.04 7.44 7.26 8fabB1 TRP 162 HZ3 0.09 0.02 -0.36 -0.04 7.13 6.83 8fabB1 TRP 162 HH2 0.03 -0.04 -0.29 -0.04 7.19 6.86 8fabB1 ASN 163 H 0.10 0.77 0.27 -0.55 8.53 9.13 8fabB1 ASN 163 HA 0.06 0.07 0.36 -0.75 4.76 4.50 8fabB1 ASN 163 HB2 0.17 0.01 -0.25 -0.04 2.88 2.78 8fabB1 ASN 163 HB3 0.07 0.06 0.17 -0.04 2.79 3.05 8fabB1 ASN 163 HD21 -0.15 0.58 0.22 -0.04 7.03 7.64 8fabB1 ASN 163 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 8fabB1 SER 164 H -0.01 0.12 -0.16 -0.55 8.46 7.87 8fabB1 SER 164 HA -0.02 0.03 0.17 -0.75 4.49 3.91 8fabB1 SER 164 HB2 0.01 0.16 -0.14 -0.04 3.95 3.93 8fabB1 SER 164 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 8fabB1 GLY 165 H 0.04 0.08 -0.69 -0.55 8.43 7.31 8fabB1 GLY 165 HA2 0.05 -0.07 0.27 -0.51 4.01 3.76 8fabB1 GLY 165 HA3 0.03 0.13 0.59 -0.51 4.01 4.25 8fabB1 ALA 166 H 0.06 0.57 -0.22 -0.55 8.40 8.26 8fabB1 ALA 166 HA 0.04 0.01 0.18 -0.75 4.34 3.83 8fabB1 ALA 166 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 8fabB1 LEU 167 H 0.15 0.36 -0.38 -0.55 8.37 7.96 8fabB1 LEU 167 HA 0.08 0.04 0.90 -0.75 4.35 4.62 8fabB1 LEU 167 HB2 0.15 0.03 -0.17 -0.04 1.64 1.61 8fabB1 LEU 167 HB3 0.26 -0.06 -0.10 -0.04 1.64 1.70 8fabB1 LEU 167 HG 0.05 -0.02 -0.28 -0.04 1.64 1.35 8fabB1 LEU 167 HD13 0.02 0.00 -0.09 -0.04 0.93 0.81 8fabB1 LEU 167 HD23 0.23 -0.01 -0.13 -0.04 0.89 0.93 8fabB1 THR 168 H 0.05 0.00 0.19 -0.55 8.28 7.97 8fabB1 THR 168 HA 0.07 0.19 0.85 -0.75 4.39 4.76 8fabB1 THR 168 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 8fabB1 THR 168 HG23 0.05 0.04 -0.08 -0.04 1.22 1.18 8fabB1 SER 169 H 0.02 -0.02 0.16 -0.55 8.46 8.07 8fabB1 SER 169 HA -0.01 0.01 0.54 -0.75 4.49 4.27 8fabB1 SER 169 HB2 -0.01 0.07 0.09 -0.04 3.95 4.05 8fabB1 SER 169 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 8fabB1 GLY 170 H -0.03 0.13 0.32 -0.55 8.43 8.31 8fabB1 GLY 170 HA2 -0.05 0.02 0.33 -0.51 4.01 3.79 8fabB1 GLY 170 HA3 -0.07 0.11 0.35 -0.51 4.01 3.88 8fabB1 VAL 171 H -0.02 0.26 0.13 -0.55 8.24 8.06 8fabB1 VAL 171 HA -0.15 0.22 0.83 -0.75 4.13 4.27 8fabB1 VAL 171 HB 0.05 0.05 0.09 -0.04 2.12 2.27 8fabB1 VAL 171 HG13 0.22 -0.03 -0.18 -0.04 0.97 0.94 8fabB1 VAL 171 HG23 -0.13 0.02 -0.41 -0.04 0.95 0.39 8fabB1 HIS 172 H 0.06 0.75 0.27 -0.55 8.41 8.95 8fabB1 HIS 172 HA -0.09 0.14 0.78 -0.75 4.63 4.71 8fabB1 HIS 172 HB2 -0.12 0.00 -0.15 -0.04 3.26 2.95 8fabB1 HIS 172 HB3 -0.16 -0.04 0.10 -0.04 3.20 3.05 8fabB1 HIS 172 HD2 -0.15 0.04 0.13 -0.04 6.97 6.94 8fabB1 HIS 172 HE1 -0.52 -0.03 -0.05 -0.04 7.75 7.12 8fabB1 THR 173 H -0.24 0.21 0.10 -0.55 8.28 7.80 8fabB1 THR 173 HA 0.07 0.18 1.11 -0.75 4.39 5.01 8fabB1 THR 173 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 8fabB1 THR 173 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 8fabB1 PHE 174 H 0.33 0.56 0.31 -0.55 8.34 8.98 8fabB1 PHE 174 HA -0.13 0.11 0.65 -0.75 4.62 4.50 8fabB1 PHE 174 HB2 0.02 -0.09 0.17 -0.04 3.15 3.21 8fabB1 PHE 174 HB3 0.03 0.08 0.12 -0.04 3.06 3.24 8fabB1 PHE 174 HD2 0.05 0.07 -0.03 -0.04 7.28 7.33 8fabB1 PHE 174 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 8fabB1 PHE 174 HZ 0.14 -0.01 -0.07 -0.04 7.32 7.34 8fabB1 PRO 175 HA 0.07 0.00 0.63 -0.51 4.44 4.63 8fabB1 PRO 175 HB2 0.09 0.14 -0.01 -0.04 2.28 2.45 8fabB1 PRO 175 HB3 0.06 -0.01 0.14 -0.04 2.02 2.18 8fabB1 PRO 175 HG2 0.14 0.02 0.10 -0.04 2.03 2.25 8fabB1 PRO 175 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 8fabB1 PRO 175 HD2 0.16 0.06 0.26 -0.04 3.68 4.12 8fabB1 PRO 175 HD3 0.03 0.16 0.15 -0.04 3.65 3.94 8fabB1 ALA 176 H 0.09 0.04 0.17 -0.55 8.40 8.15 8fabB1 ALA 176 HA 0.16 0.25 0.63 -0.75 4.34 4.62 8fabB1 ALA 176 HB3 0.16 -0.03 -0.00 -0.04 1.41 1.50 8fabB1 VAL 177 H 0.14 0.54 0.39 -0.55 8.24 8.75 8fabB1 VAL 177 HA 0.10 0.13 0.78 -0.75 4.13 4.39 8fabB1 VAL 177 HB 0.07 0.08 -0.03 -0.04 2.12 2.20 8fabB1 VAL 177 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 8fabB1 VAL 177 HG23 0.03 0.02 -0.06 -0.04 0.95 0.91 8fabB1 LEU 178 H 0.04 0.19 0.06 -0.55 8.37 8.12 8fabB1 LEU 178 HA -0.39 0.11 0.72 -0.75 4.35 4.03 8fabB1 LEU 178 HB2 -0.22 -0.03 0.02 -0.04 1.64 1.36 8fabB1 LEU 178 HB3 -0.08 0.00 0.12 -0.04 1.64 1.64 8fabB1 LEU 178 HG -0.22 0.12 -0.18 -0.04 1.64 1.33 8fabB1 LEU 178 HD13 -0.73 -0.00 -0.28 -0.04 0.93 -0.12 8fabB1 LEU 178 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 8fabB1 GLN 179 H -0.16 0.64 0.22 -0.55 8.47 8.63 8fabB1 GLN 179 HA -0.05 0.15 0.63 -0.75 4.36 4.34 8fabB1 GLN 179 HB2 -0.07 -0.04 0.12 -0.04 2.15 2.11 8fabB1 GLN 179 HB3 -0.04 -0.10 0.15 -0.04 2.02 1.98 8fabB1 GLN 179 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.33 8fabB1 GLN 179 HG3 -0.04 0.12 0.01 -0.04 2.39 2.44 8fabB1 GLN 179 HE21 -0.01 -0.06 -0.14 -0.04 6.97 6.72 8fabB1 GLN 179 HE22 -0.06 0.35 -0.35 -0.04 7.69 7.59 8fabB1 SER 180 H -0.04 0.16 0.15 -0.55 8.46 8.20 8fabB1 SER 180 HA -0.05 0.12 0.39 -0.75 4.49 4.20 8fabB1 SER 180 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.96 8fabB1 SER 180 HB3 -0.03 0.03 0.10 -0.04 3.93 3.99 8fabB1 SER 181 H -0.06 0.04 -0.25 -0.55 8.46 7.64 8fabB1 SER 181 HA -0.06 0.11 0.52 -0.75 4.49 4.31 8fabB1 SER 181 HB2 -0.06 0.06 0.03 -0.04 3.95 3.94 8fabB1 SER 181 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 8fabB1 GLY 182 H -0.12 0.61 -0.35 -0.55 8.43 8.02 8fabB1 GLY 182 HA2 -0.19 0.09 0.31 -0.51 4.01 3.71 8fabB1 GLY 182 HA3 -0.21 -0.01 0.82 -0.51 4.01 4.10 8fabB1 LEU 183 H -0.14 -0.04 -0.14 -0.55 8.37 7.50 8fabB1 LEU 183 HA -0.05 0.28 0.77 -0.75 4.35 4.60 8fabB1 LEU 183 HB2 -0.06 -0.14 -0.05 -0.04 1.64 1.35 8fabB1 LEU 183 HB3 -0.04 0.04 -0.15 -0.04 1.64 1.46 8fabB1 LEU 183 HG -0.08 -0.05 -0.37 -0.04 1.64 1.10 8fabB1 LEU 183 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 8fabB1 LEU 183 HD23 0.05 0.05 -0.32 -0.04 0.89 0.64 8fabB1 TYR 184 H -0.13 0.76 0.27 -0.55 8.29 8.64 8fabB1 TYR 184 HA -0.15 0.30 0.99 -0.75 4.56 4.95 8fabB1 TYR 184 HB2 -1.47 0.03 -0.06 -0.04 3.06 1.51 8fabB1 TYR 184 HB3 -0.35 -0.03 -0.05 -0.04 2.98 2.51 8fabB1 TYR 184 HD2 -0.10 0.12 -0.24 -0.04 7.15 6.89 8fabB1 TYR 184 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.73 8fabB1 SER 185 H 0.08 0.45 0.39 -0.55 8.46 8.84 8fabB1 SER 185 HA 0.20 0.27 0.93 -0.75 4.49 5.13 8fabB1 SER 185 HB2 0.06 -0.01 0.09 -0.04 3.95 4.04 8fabB1 SER 185 HB3 0.09 0.08 0.04 -0.04 3.93 4.10 8fabB1 LEU 186 H 0.21 0.73 0.38 -0.55 8.37 9.14 8fabB1 LEU 186 HA 0.13 0.16 0.43 -0.75 4.35 4.31 8fabB1 LEU 186 HB2 0.14 0.19 0.07 -0.04 1.64 2.01 8fabB1 LEU 186 HB3 0.19 -0.04 -0.08 -0.04 1.64 1.67 8fabB1 LEU 186 HG 0.16 -0.04 -0.12 -0.04 1.64 1.60 8fabB1 LEU 186 HD13 0.06 -0.00 -0.29 -0.04 0.93 0.65 8fabB1 LEU 186 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 8fabB1 SER 187 H 0.15 0.29 0.21 -0.55 8.46 8.57 8fabB1 SER 187 HA 0.12 0.27 0.95 -0.75 4.49 5.08 8fabB1 SER 187 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 8fabB1 SER 187 HB3 0.08 0.06 -0.04 -0.04 3.93 3.99 8fabB1 SER 188 H 0.21 0.51 0.34 -0.55 8.46 8.98 8fabB1 SER 188 HA 0.26 0.26 1.00 -0.75 4.49 5.26 8fabB1 SER 188 HB2 0.19 -0.01 -0.05 -0.04 3.95 4.04 8fabB1 SER 188 HB3 0.38 -0.07 0.08 -0.04 3.93 4.28 8fabB1 VAL 189 H 0.23 0.69 0.33 -0.55 8.24 8.93 8fabB1 VAL 189 HA 0.08 0.26 1.11 -0.75 4.13 4.82 8fabB1 VAL 189 HB 0.19 -0.03 0.00 -0.04 2.12 2.25 8fabB1 VAL 189 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 8fabB1 VAL 189 HG23 0.25 0.00 -0.24 -0.04 0.95 0.92 8fabB1 VAL 190 H -0.34 0.71 0.40 -0.55 8.24 8.46 8fabB1 VAL 190 HA -0.28 0.56 1.03 -0.75 4.13 4.69 8fabB1 VAL 190 HB -1.22 -0.10 -0.16 -0.04 2.12 0.60 8fabB1 VAL 190 HG13 -1.27 -0.01 -0.11 -0.04 0.97 -0.46 8fabB1 VAL 190 HG23 -0.45 0.02 -0.23 -0.04 0.95 0.25 8fabB1 THR 191 H -0.17 0.53 0.26 -0.55 8.28 8.35 8fabB1 THR 191 HA -0.15 0.29 1.10 -0.75 4.39 4.88 8fabB1 THR 191 HB -0.08 -0.05 0.18 -0.04 4.32 4.33 8fabB1 THR 191 HG23 -0.06 -0.01 -0.09 -0.04 1.22 1.02 8fabB1 VAL 192 H -0.17 0.62 0.21 -0.55 8.24 8.35 8fabB1 VAL 192 HA -0.10 0.20 0.88 -0.75 4.13 4.36 8fabB1 VAL 192 HB -0.10 -0.00 -0.00 -0.04 2.12 1.98 8fabB1 VAL 192 HG13 -0.47 -0.01 -0.29 -0.04 0.97 0.16 8fabB1 VAL 192 HG23 -0.35 0.01 -0.24 -0.04 0.95 0.33 8fabB1 PRO 193 HA -0.01 0.15 0.76 -0.51 4.44 4.83 8fabB1 PRO 193 HB2 0.02 -0.09 0.11 -0.04 2.28 2.29 8fabB1 PRO 193 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 8fabB1 PRO 193 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 8fabB1 PRO 193 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 8fabB1 PRO 193 HD2 0.02 0.08 0.20 -0.04 3.68 3.95 8fabB1 PRO 193 HD3 -0.02 0.22 0.14 -0.04 3.65 3.95 8fabB1 SER 194 H -0.00 0.30 0.20 -0.55 8.46 8.41 8fabB1 SER 194 HA 0.00 0.10 0.34 -0.75 4.49 4.18 8fabB1 SER 194 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 8fabB1 SER 194 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 8fabB1 SER 195 H 0.01 0.05 -0.22 -0.55 8.46 7.76 8fabB1 SER 195 HA 0.02 0.11 0.42 -0.75 4.49 4.29 8fabB1 SER 195 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 8fabB1 SER 195 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 8fabB1 SER 196 H 0.05 0.24 -0.38 -0.55 8.46 7.82 8fabB1 SER 196 HA 0.06 -0.01 0.33 -0.75 4.49 4.12 8fabB1 SER 196 HB2 0.17 0.17 -0.02 -0.04 3.95 4.23 8fabB1 SER 196 HB3 0.23 -0.03 -0.01 -0.04 3.93 4.08 8fabB1 LEU 197 H 0.07 0.31 -0.35 -0.55 8.37 7.86 8fabB1 LEU 197 HA 0.15 0.06 0.17 -0.75 4.35 3.98 8fabB1 LEU 197 HB2 0.04 0.23 0.12 -0.04 1.64 1.99 8fabB1 LEU 197 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 8fabB1 LEU 197 HG 0.07 0.03 0.03 -0.04 1.64 1.72 8fabB1 LEU 197 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.73 8fabB1 LEU 197 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 8fabB1 GLY 198 H 0.04 0.14 -0.74 -0.55 8.43 7.32 8fabB1 GLY 198 HA2 0.03 0.18 0.92 -0.51 4.01 4.63 8fabB1 GLY 198 HA3 0.02 -0.04 0.32 -0.51 4.01 3.80 8fabB1 THR 199 H 0.03 0.18 0.17 -0.55 8.28 8.11 8fabB1 THR 199 HA -0.00 0.05 0.28 -0.75 4.39 3.96 8fabB1 THR 199 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 8fabB1 THR 199 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 8fabB1 GLN 200 H -0.00 0.48 -0.39 -0.55 8.47 8.01 8fabB1 GLN 200 HA -0.12 0.10 0.91 -0.75 4.36 4.49 8fabB1 GLN 200 HB2 -0.03 0.05 -0.06 -0.04 2.15 2.07 8fabB1 GLN 200 HB3 -0.67 0.01 -0.24 -0.04 2.02 1.08 8fabB1 GLN 200 HG2 -0.08 0.09 -0.24 -0.04 2.40 2.14 8fabB1 GLN 200 HG3 -0.03 -0.08 -0.10 -0.04 2.39 2.14 8fabB1 GLN 200 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.83 8fabB1 GLN 200 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 8fabB1 THR 201 H -0.28 0.18 0.16 -0.55 8.28 7.79 8fabB1 THR 201 HA -0.08 0.20 0.72 -0.75 4.39 4.48 8fabB1 THR 201 HB -0.09 -0.03 0.06 -0.04 4.32 4.22 8fabB1 THR 201 HG23 -0.01 -0.03 -0.18 -0.04 1.22 0.96 8fabB1 TYR 202 H 0.12 0.34 0.11 -0.55 8.29 8.32 8fabB1 TYR 202 HA 0.20 0.11 0.89 -0.75 4.56 5.01 8fabB1 TYR 202 HB2 0.17 0.12 0.07 -0.04 3.06 3.38 8fabB1 TYR 202 HB3 0.35 -0.03 -0.10 -0.04 2.98 3.15 8fabB1 TYR 202 HD2 0.08 0.03 -0.15 -0.04 7.15 7.08 8fabB1 TYR 202 HE2 0.00 0.01 -0.25 -0.04 6.85 6.56 8fabB1 ILE 203 H 0.31 0.18 0.15 -0.55 8.25 8.34 8fabB1 ILE 203 HA 0.07 0.46 1.10 -0.75 4.18 5.07 8fabB1 ILE 203 HB -0.04 0.05 -0.14 -0.04 1.89 1.72 8fabB1 ILE 203 HG12 0.05 0.05 -0.04 -0.04 1.49 1.52 8fabB1 ILE 203 HG13 0.03 -0.29 0.18 -0.04 1.21 1.09 8fabB1 ILE 203 HG23 0.03 -0.00 -0.28 -0.04 0.93 0.64 8fabB1 ILE 203 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 8fabB1 CYS 204 H -0.30 0.42 0.23 -0.55 8.50 8.31 8fabB1 CYS 204 HA -1.30 0.22 1.08 -0.75 4.58 3.83 8fabB1 CYS 204 HB2 -0.86 0.04 -0.01 -0.04 2.97 2.10 8fabB1 CYS 204 HB3 -1.80 -0.01 -0.02 -0.04 2.97 1.10 8fabB1 ASN 205 H -0.43 0.79 0.29 -0.55 8.53 8.63 8fabB1 ASN 205 HA -0.16 0.20 0.87 -0.75 4.76 4.92 8fabB1 ASN 205 HB2 -0.13 -0.08 0.08 -0.04 2.88 2.71 8fabB1 ASN 205 HB3 -0.10 0.07 -0.04 -0.04 2.79 2.68 8fabB1 ASN 205 HD21 -0.06 -0.21 -0.10 -0.04 7.03 6.63 8fabB1 ASN 205 HD22 -0.09 0.16 -0.22 -0.04 7.74 7.54 8fabB1 VAL 206 H -0.13 0.77 0.29 -0.55 8.24 8.61 8fabB1 VAL 206 HA -0.14 0.35 1.12 -0.75 4.13 4.71 8fabB1 VAL 206 HB -0.13 -0.00 0.07 -0.04 2.12 2.03 8fabB1 VAL 206 HG13 -0.14 -0.00 -0.21 -0.04 0.97 0.57 8fabB1 VAL 206 HG23 -0.17 -0.02 -0.26 -0.04 0.95 0.46 8fabB1 ASN 207 H -0.09 0.57 0.26 -0.55 8.53 8.72 8fabB1 ASN 207 HA -0.05 0.35 1.16 -0.75 4.76 5.47 8fabB1 ASN 207 HB2 -0.06 -0.03 -0.09 -0.04 2.88 2.67 8fabB1 ASN 207 HB3 -0.06 -0.05 0.14 -0.04 2.79 2.77 8fabB1 ASN 207 HD21 -0.05 -0.05 -0.25 -0.04 7.03 6.65 8fabB1 ASN 207 HD22 -0.04 0.43 -0.02 -0.04 7.74 8.07 8fabB1 HIS 208 H 0.02 0.76 0.15 -0.55 8.41 8.79 8fabB1 HIS 208 HA -0.13 0.24 0.93 -0.75 4.63 4.90 8fabB1 HIS 208 HB2 -0.18 -0.03 0.02 -0.04 3.26 3.04 8fabB1 HIS 208 HB3 -0.08 -0.03 0.20 -0.04 3.20 3.25 8fabB1 HIS 208 HD2 -0.19 0.16 -0.06 -0.04 6.97 6.83 8fabB1 HIS 208 HE1 0.08 0.24 -0.18 -0.04 7.75 7.84 8fabB1 LYS 209 H -0.14 0.23 -0.13 -0.55 8.42 7.82 8fabB1 LYS 209 HA -0.11 -0.00 0.37 -0.75 4.32 3.83 8fabB1 LYS 209 HB2 -0.13 0.08 0.08 -0.04 1.87 1.86 8fabB1 LYS 209 HB3 -0.11 0.02 -0.04 -0.04 1.79 1.62 8fabB1 LYS 209 HG2 -0.07 -0.04 -0.02 -0.04 1.46 1.29 8fabB1 LYS 209 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.34 8fabB1 LYS 209 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 8fabB1 LYS 209 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 8fabB1 LYS 209 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 8fabB1 LYS 209 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 8fabB1 PRO 210 HA -0.14 0.03 0.39 -0.51 4.44 4.21 8fabB1 PRO 210 HB2 -0.30 0.10 -0.03 -0.04 2.28 2.01 8fabB1 PRO 210 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.92 8fabB1 PRO 210 HG2 -0.23 0.23 -0.23 -0.04 2.03 1.76 8fabB1 PRO 210 HG3 -0.18 -0.02 0.01 -0.04 2.03 1.80 8fabB1 PRO 210 HD2 -1.11 0.11 -0.17 -0.04 3.68 2.48 8fabB1 PRO 210 HD3 -0.30 0.02 0.06 -0.04 3.65 3.40 8fabB1 SER 211 H -0.31 0.27 -0.38 -0.55 8.46 7.49 8fabB1 SER 211 HA 0.01 0.21 0.91 -0.75 4.49 4.87 8fabB1 SER 211 HB2 0.10 -0.03 0.02 -0.04 3.95 4.01 8fabB1 SER 211 HB3 0.21 0.01 -0.23 -0.04 3.93 3.87 8fabB1 ASN 212 H -0.08 0.49 -0.23 -0.55 8.53 8.16 8fabB1 ASN 212 HA -0.04 -0.04 0.28 -0.75 4.76 4.20 8fabB1 ASN 212 HB2 -0.01 0.10 -0.21 -0.04 2.88 2.71 8fabB1 ASN 212 HB3 -0.02 -0.07 0.18 -0.04 2.79 2.84 8fabB1 ASN 212 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 8fabB1 ASN 212 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.57 8fabB1 THR 213 H -0.00 0.42 -0.14 -0.55 8.28 8.01 8fabB1 THR 213 HA -0.00 0.19 0.85 -0.75 4.39 4.68 8fabB1 THR 213 HB 0.08 -0.11 0.09 -0.04 4.32 4.35 8fabB1 THR 213 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 8fabB1 LYS 214 H -0.02 0.36 0.13 -0.55 8.42 8.34 8fabB1 LYS 214 HA -0.05 0.29 0.90 -0.75 4.32 4.70 8fabB1 LYS 214 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.87 8fabB1 LYS 214 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.66 8fabB1 LYS 214 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.28 8fabB1 LYS 214 HG3 -0.03 -0.04 -0.46 -0.04 1.46 0.89 8fabB1 LYS 214 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.56 8fabB1 LYS 214 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 8fabB1 LYS 214 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 8fabB1 LYS 214 HE3 -0.03 0.03 -0.13 -0.04 2.99 2.81 8fabB1 VAL 215 H -0.07 0.57 0.26 -0.55 8.24 8.45 8fabB1 VAL 215 HA -0.05 0.15 0.79 -0.75 4.13 4.26 8fabB1 VAL 215 HB -0.09 -0.06 0.04 -0.04 2.12 1.96 8fabB1 VAL 215 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 8fabB1 VAL 215 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.65 8fabB1 ASP 216 H -0.05 0.23 0.15 -0.55 8.40 8.18 8fabB1 ASP 216 HA -0.11 0.31 1.12 -0.75 4.63 5.20 8fabB1 ASP 216 HB2 -0.04 -0.00 0.08 -0.04 2.71 2.70 8fabB1 ASP 216 HB3 -0.06 -0.01 -0.04 -0.04 2.70 2.55 8fabB1 LYS 217 H -0.12 0.56 0.24 -0.55 8.42 8.55 8fabB1 LYS 217 HA -0.02 0.17 0.92 -0.75 4.32 4.64 8fabB1 LYS 217 HB2 -0.07 -0.01 -0.20 -0.04 1.87 1.55 8fabB1 LYS 217 HB3 -0.05 -0.09 -0.03 -0.04 1.79 1.59 8fabB1 LYS 217 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.18 8fabB1 LYS 217 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 8fabB1 LYS 217 HD2 -0.02 0.05 0.12 -0.04 1.69 1.80 8fabB1 LYS 217 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 8fabB1 LYS 217 HE2 0.04 -0.00 0.07 -0.04 2.99 3.06 8fabB1 LYS 217 HE3 0.03 -0.03 0.08 -0.04 2.99 3.03 8fabB1 LYS 218 H 0.02 0.20 0.11 -0.55 8.42 8.19 8fabB1 LYS 218 HA 0.07 0.13 0.74 -0.75 4.32 4.51 8fabB1 LYS 218 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 8fabB1 LYS 218 HB3 0.04 0.00 0.17 -0.04 1.79 1.96 8fabB1 LYS 218 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 8fabB1 LYS 218 HG3 0.07 0.05 -0.36 -0.04 1.46 1.17 8fabB1 LYS 218 HD2 0.07 0.03 -0.06 -0.04 1.69 1.69 8fabB1 LYS 218 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 8fabB1 LYS 218 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 8fabB1 LYS 218 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 8fabB1 VAL 219 H 0.19 0.78 0.30 -0.55 8.24 8.96 8fabB1 VAL 219 HA 0.13 0.08 0.68 -0.75 4.13 4.26 8fabB1 VAL 219 HB 0.30 -0.02 0.12 -0.04 2.12 2.48 8fabB1 VAL 219 HG13 0.15 -0.03 -0.14 -0.04 0.97 0.91 8fabB1 VAL 219 HG23 0.31 -0.01 -0.16 -0.04 0.95 1.04 8fabB1 GLU 220 H 0.09 0.21 0.15 -0.55 8.60 8.50 8fabB1 GLU 220 HA 0.09 0.21 0.95 -0.75 4.29 4.79 8fabB1 GLU 220 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 8fabB1 GLU 220 HB3 0.05 0.19 0.04 -0.04 1.99 2.23 8fabB1 GLU 220 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 8fabB1 GLU 220 HG3 0.07 -0.12 -0.25 -0.04 2.34 1.99 8fabB1 PRO 221 HA 0.04 0.07 0.56 -0.51 4.44 4.60 8fabB1 PRO 221 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 8fabB1 PRO 221 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 8fabB1 PRO 221 HG2 0.06 0.13 0.15 -0.04 2.03 2.34 8fabB1 PRO 221 HG3 0.06 -0.02 0.11 -0.04 2.03 2.14 8fabB1 PRO 221 HD2 0.07 0.10 0.29 -0.04 3.68 4.09 8fabB1 PRO 221 HD3 0.10 0.20 0.24 -0.04 3.65 4.16 8fabB1 LYS 222 H 0.03 0.21 0.04 -0.55 8.42 8.14 8fabB1 LYS 222 HA 0.03 0.04 0.50 -0.75 4.32 4.13 8fabB1 LYS 222 HB2 0.03 -0.06 -0.04 -0.04 1.87 1.76 8fabB1 LYS 222 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 8fabB1 LYS 222 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 8fabB1 LYS 222 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 8fabB1 LYS 222 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 8fabB1 LYS 222 HD3 0.01 0.19 0.03 -0.04 1.68 1.87 8fabB1 LYS 222 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 8fabB1 LYS 222 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90