============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 32 1.000 47.008 67.758 21.753 -99.200 -91.000 TRP 35 1.040 59.996 66.260 26.401 -99.200 -91.000 TRP6 35 1.020 60.789 64.967 28.207 -99.200 -91.000 TYR 36 0.840 57.145 73.028 30.363 -99.200 -91.000 TYR 49 0.840 55.883 74.560 20.019 -99.200 -91.000 PHE 50 1.000 50.968 68.832 18.053 -99.200 -91.000 PHE 62 1.000 68.504 70.738 25.034 -99.200 -91.000 TYR 71 0.840 54.297 61.337 23.964 -99.200 -91.000 TYR 86 0.840 67.037 68.569 30.670 -99.200 -91.000 PHE 87 1.000 60.702 69.214 36.640 -99.200 -91.000 PHE 98 1.000 54.279 70.810 34.859 -99.200 -91.000 PHE 118 1.000 88.162 72.091 60.171 -99.200 -91.000 PHE 135 1.000 84.272 72.162 56.558 -99.200 -91.000 PHE 139 1.000 81.800 63.293 48.296 -99.200 -91.000 TYR 140 0.840 81.417 61.187 39.654 -99.200 -91.000 TRP 148 1.040 79.376 62.886 62.768 -99.200 -91.000 TRP6 148 1.020 81.288 64.191 63.258 -99.200 -91.000 TRP 163 1.040 76.130 65.185 49.519 -99.200 -91.000 TRP6 163 1.020 74.978 64.159 51.286 -99.200 -91.000 TYR 173 0.840 78.042 65.466 43.061 -99.200 -91.000 TYR 186 0.840 83.922 68.856 72.877 -99.200 -91.000 HIS 189 0.900 80.861 61.235 75.739 -99.200 -91.000 TYR 192 0.840 83.925 64.374 70.579 -99.200 -91.000 HIS 198 0.900 83.263 57.943 47.290 -99.200 -91.000 PHE 209 1.000 87.952 66.608 68.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6fabL1 ASP 1 HA 0.00 0.03 0.11 -0.75 4.63 4.01 6fabL1 ASP 1 HB2 0.01 -0.02 -0.19 -0.04 2.71 2.46 6fabL1 ASP 1 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 6fabL1 ILE 2 H -0.00 0.19 0.02 -0.55 8.25 7.91 6fabL1 ILE 2 HA 0.01 0.08 0.85 -0.75 4.18 4.37 6fabL1 ILE 2 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 6fabL1 ILE 2 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 6fabL1 ILE 2 HG13 0.00 0.02 -0.21 -0.04 1.21 0.99 6fabL1 ILE 2 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 6fabL1 ILE 2 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 6fabL1 GLN 3 H 0.01 0.12 0.08 -0.55 8.47 8.14 6fabL1 GLN 3 HA 0.02 0.12 0.55 -0.75 4.36 4.29 6fabL1 GLN 3 HB2 0.02 0.08 0.02 -0.04 2.15 2.23 6fabL1 GLN 3 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 6fabL1 GLN 3 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 6fabL1 GLN 3 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 6fabL1 GLN 3 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.83 6fabL1 GLN 3 HE22 0.02 0.01 -0.06 -0.04 7.69 7.63 6fabL1 MET 4 H 0.03 0.28 0.13 -0.55 8.47 8.37 6fabL1 MET 4 HA 0.02 0.27 1.13 -0.75 4.52 5.19 6fabL1 MET 4 HB2 0.03 0.13 -0.28 -0.04 2.15 1.99 6fabL1 MET 4 HB3 -0.00 -0.06 -0.19 -0.04 2.03 1.74 6fabL1 MET 4 HG2 -0.03 0.06 -0.39 -0.04 2.63 2.24 6fabL1 MET 4 HG3 -0.07 -0.05 -0.37 -0.04 2.56 2.04 6fabL1 MET 4 HE3 -0.11 -0.01 -0.32 -0.04 2.10 1.61 6fabL1 THR 5 H 0.04 0.82 0.29 -0.55 8.28 8.89 6fabL1 THR 5 HA 0.06 0.08 0.95 -0.75 4.39 4.72 6fabL1 THR 5 HB 0.05 0.04 0.08 -0.04 4.32 4.44 6fabL1 THR 5 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 6fabL1 GLN 6 H 0.07 0.13 0.19 -0.55 8.47 8.32 6fabL1 GLN 6 HA 0.13 0.34 1.11 -0.75 4.36 5.19 6fabL1 GLN 6 HB2 0.10 -0.12 0.09 -0.04 2.15 2.17 6fabL1 GLN 6 HB3 0.14 0.20 -0.15 -0.04 2.02 2.17 6fabL1 GLN 6 HG2 0.26 0.21 -0.01 -0.04 2.40 2.82 6fabL1 GLN 6 HG3 0.09 -0.14 -0.08 -0.04 2.39 2.22 6fabL1 GLN 6 HE21 0.18 0.37 -0.01 -0.04 6.97 7.46 6fabL1 GLN 6 HE22 0.28 0.13 -0.18 -0.04 7.69 7.88 6fabL1 ILE 7 H 0.10 0.37 0.23 -0.55 8.25 8.40 6fabL1 ILE 7 HA 0.05 0.14 0.97 -0.75 4.18 4.59 6fabL1 ILE 7 HB 0.05 -0.00 0.01 -0.04 1.89 1.91 6fabL1 ILE 7 HG12 0.05 0.03 -0.28 -0.04 1.49 1.24 6fabL1 ILE 7 HG13 0.06 -0.02 -0.13 -0.04 1.21 1.08 6fabL1 ILE 7 HG23 0.03 -0.01 0.10 -0.04 0.93 1.01 6fabL1 ILE 7 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 6fabL1 PRO 8 HA 0.03 0.06 0.43 -0.51 4.44 4.45 6fabL1 PRO 8 HB2 0.02 -0.01 0.24 -0.04 2.28 2.49 6fabL1 PRO 8 HB3 0.02 -0.00 0.18 -0.04 2.02 2.18 6fabL1 PRO 8 HG2 0.03 0.03 -0.20 -0.04 2.03 1.85 6fabL1 PRO 8 HG3 0.02 0.03 0.10 -0.04 2.03 2.15 6fabL1 PRO 8 HD2 0.04 0.09 0.51 -0.04 3.68 4.27 6fabL1 PRO 8 HD3 0.03 0.07 0.07 -0.04 3.65 3.78 6fabL1 SER 9 H 0.02 0.07 0.21 -0.55 8.46 8.22 6fabL1 SER 9 HA 0.03 0.41 0.99 -0.75 4.49 5.16 6fabL1 SER 9 HB2 0.01 -0.04 0.06 -0.04 3.95 3.93 6fabL1 SER 9 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 6fabL1 SER 10 H 0.02 0.13 0.11 -0.55 8.46 8.16 6fabL1 SER 10 HA 0.02 0.33 0.81 -0.75 4.49 4.90 6fabL1 SER 10 HB2 -0.00 -0.10 0.02 -0.04 3.95 3.83 6fabL1 SER 10 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 6fabL1 LEU 11 H 0.04 0.55 0.24 -0.55 8.37 8.66 6fabL1 LEU 11 HA 0.02 0.06 0.76 -0.75 4.35 4.44 6fabL1 LEU 11 HB2 0.03 0.02 -0.43 -0.04 1.64 1.21 6fabL1 LEU 11 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 6fabL1 LEU 11 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 6fabL1 LEU 11 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 6fabL1 LEU 11 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 6fabL1 SER 12 H 0.04 0.17 0.16 -0.55 8.46 8.29 6fabL1 SER 12 HA 0.08 0.28 1.01 -0.75 4.49 5.11 6fabL1 SER 12 HB2 0.09 -0.02 0.06 -0.04 3.95 4.04 6fabL1 SER 12 HB3 0.15 0.03 -0.08 -0.04 3.93 4.00 6fabL1 ALA 13 H 0.04 0.65 0.38 -0.55 8.40 8.91 6fabL1 ALA 13 HA 0.01 0.13 0.69 -0.75 4.34 4.42 6fabL1 ALA 13 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 6fabL1 SER 14 H -0.01 0.12 0.15 -0.55 8.46 8.17 6fabL1 SER 14 HA -0.02 0.15 0.60 -0.75 4.49 4.46 6fabL1 SER 14 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 6fabL1 SER 14 HB3 -0.02 0.07 0.11 -0.04 3.93 4.05 6fabL1 LEU 15 H -0.02 0.14 0.17 -0.55 8.37 8.11 6fabL1 LEU 15 HA -0.02 0.06 0.47 -0.75 4.35 4.11 6fabL1 LEU 15 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.74 6fabL1 LEU 15 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 6fabL1 LEU 15 HG -0.01 0.02 -0.01 -0.04 1.64 1.59 6fabL1 LEU 15 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.59 6fabL1 LEU 15 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 6fabL1 GLY 16 H -0.04 0.58 0.25 -0.55 8.43 8.68 6fabL1 GLY 16 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 6fabL1 GLY 16 HA3 -0.03 0.16 0.76 -0.51 4.01 4.39 6fabL1 ASP 17 H -0.04 0.34 -0.27 -0.55 8.40 7.89 6fabL1 ASP 17 HA -0.04 0.12 0.46 -0.75 4.63 4.42 6fabL1 ASP 17 HB2 -0.04 0.15 0.03 -0.04 2.71 2.82 6fabL1 ASP 17 HB3 -0.04 0.12 -0.07 -0.04 2.70 2.67 6fabL1 ARG 18 H -0.05 0.13 0.15 -0.55 8.46 8.14 6fabL1 ARG 18 HA -0.09 0.22 0.59 -0.75 4.34 4.30 6fabL1 ARG 18 HB2 -0.06 0.11 0.13 -0.04 1.90 2.03 6fabL1 ARG 18 HB3 -0.05 -0.09 0.17 -0.04 1.80 1.79 6fabL1 ARG 18 HG2 -0.08 0.02 -0.30 -0.04 1.67 1.26 6fabL1 ARG 18 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.54 6fabL1 ARG 18 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 6fabL1 ARG 18 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 6fabL1 VAL 19 H -0.13 0.65 0.26 -0.55 8.24 8.47 6fabL1 VAL 19 HA -0.08 0.16 0.86 -0.75 4.13 4.32 6fabL1 VAL 19 HB -0.16 -0.03 0.05 -0.04 2.12 1.94 6fabL1 VAL 19 HG13 -0.14 0.00 -0.22 -0.04 0.97 0.58 6fabL1 VAL 19 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.56 6fabL1 SER 20 H -0.07 0.28 0.18 -0.55 8.46 8.30 6fabL1 SER 20 HA -0.14 0.30 1.13 -0.75 4.49 5.02 6fabL1 SER 20 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.78 6fabL1 SER 20 HB3 -0.04 -0.00 -0.18 -0.04 3.93 3.66 6fabL1 ILE 21 H -0.18 0.56 0.36 -0.55 8.25 8.44 6fabL1 ILE 21 HA -0.00 0.20 0.79 -0.75 4.18 4.41 6fabL1 ILE 21 HB -0.38 -0.09 0.06 -0.04 1.89 1.44 6fabL1 ILE 21 HG12 -0.08 0.08 -0.20 -0.04 1.49 1.25 6fabL1 ILE 21 HG13 -0.22 -0.09 -0.38 -0.04 1.21 0.47 6fabL1 ILE 21 HG23 0.22 0.02 -0.13 -0.04 0.93 1.00 6fabL1 ILE 21 HD13 -0.34 -0.00 -0.15 -0.04 0.88 0.34 6fabL1 SER 22 H 0.13 0.59 0.37 -0.55 8.46 9.01 6fabL1 SER 22 HA 0.26 0.28 1.32 -0.75 4.49 5.59 6fabL1 SER 22 HB2 0.11 0.00 0.11 -0.04 3.95 4.13 6fabL1 SER 22 HB3 0.08 -0.02 -0.11 -0.04 3.93 3.83 6fabL1 CYS 23 H 0.29 0.73 0.40 -0.55 8.50 9.37 6fabL1 CYS 23 HA 0.14 0.25 0.95 -0.75 4.58 5.16 6fabL1 CYS 23 HB2 0.11 -0.02 -0.22 -0.04 2.97 2.80 6fabL1 CYS 23 HB3 0.22 -0.01 0.01 -0.04 2.97 3.15 6fabL1 ARG 24 H 0.09 0.80 0.40 -0.55 8.46 9.19 6fabL1 ARG 24 HA 0.12 0.43 1.18 -0.75 4.34 5.32 6fabL1 ARG 24 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 6fabL1 ARG 24 HB3 0.05 0.04 0.07 -0.04 1.80 1.92 6fabL1 ARG 24 HG2 0.07 -0.02 -0.26 -0.04 1.67 1.41 6fabL1 ARG 24 HG3 0.07 0.02 -0.11 -0.04 1.67 1.61 6fabL1 ARG 24 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 6fabL1 ARG 24 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 6fabL1 ALA 25 H 0.11 0.50 0.34 -0.55 8.40 8.80 6fabL1 ALA 25 HA 0.04 0.25 1.08 -0.75 4.34 4.95 6fabL1 ALA 25 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 6fabL1 SER 26 H 0.03 0.29 0.23 -0.55 8.46 8.46 6fabL1 SER 26 HA 0.03 0.09 0.56 -0.75 4.49 4.41 6fabL1 SER 26 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 6fabL1 SER 26 HB3 0.02 0.00 0.17 -0.04 3.93 4.09 6fabL1 GLN 27 H 0.03 0.17 -0.07 -0.55 8.47 8.05 6fabL1 GLN 27 HA 0.02 0.16 0.72 -0.75 4.36 4.52 6fabL1 GLN 27 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 6fabL1 GLN 27 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 6fabL1 GLN 27 HG2 0.02 -0.13 -0.07 -0.04 2.40 2.18 6fabL1 GLN 27 HG3 0.03 0.05 -0.15 -0.04 2.39 2.27 6fabL1 GLN 27 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 6fabL1 GLN 27 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 6fabL1 ASP 28 H 0.03 0.13 0.08 -0.55 8.40 8.09 6fabL1 ASP 28 HA 0.06 0.05 0.24 -0.75 4.63 4.22 6fabL1 ASP 28 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 6fabL1 ASP 28 HB3 0.03 0.07 0.14 -0.04 2.70 2.90 6fabL1 ILE 29 H 0.12 0.40 0.25 -0.55 8.25 8.47 6fabL1 ILE 29 HA 0.06 0.17 0.63 -0.75 4.18 4.28 6fabL1 ILE 29 HB 0.11 0.18 0.11 -0.04 1.89 2.24 6fabL1 ILE 29 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 6fabL1 ILE 29 HG13 0.02 -0.08 0.09 -0.04 1.21 1.20 6fabL1 ILE 29 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.48 6fabL1 ILE 29 HD13 0.03 0.07 -0.19 -0.04 0.88 0.75 6fabL1 ASN 30 H 0.04 -0.01 -0.05 -0.55 8.53 7.97 6fabL1 ASN 30 HA -0.06 0.00 0.31 -0.75 4.76 4.27 6fabL1 ASN 30 HB2 -0.03 0.12 -0.58 -0.04 2.88 2.36 6fabL1 ASN 30 HB3 -0.48 0.04 0.25 -0.04 2.79 2.56 6fabL1 ASN 30 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 6fabL1 ASN 30 HD22 -0.08 0.01 0.05 -0.04 7.74 7.68 6fabL1 ASN 31 H 0.12 -0.01 -0.26 -0.55 8.53 7.82 6fabL1 ASN 31 HA 0.13 -0.01 0.12 -0.75 4.76 4.25 6fabL1 ASN 31 HB2 -0.08 0.23 -0.29 -0.04 2.88 2.70 6fabL1 ASN 31 HB3 -0.10 0.06 0.04 -0.04 2.79 2.75 6fabL1 ASN 31 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.95 6fabL1 ASN 31 HD22 -0.04 -0.02 -0.29 -0.04 7.74 7.35 6fabL1 PHE 32 H -0.22 0.52 -0.57 -0.55 8.34 7.52 6fabL1 PHE 32 HA 0.14 0.05 0.71 -0.75 4.62 4.77 6fabL1 PHE 32 HB2 -0.03 -0.01 -0.03 -0.04 3.15 3.05 6fabL1 PHE 32 HB3 -0.03 -0.03 -0.01 -0.04 3.06 2.95 6fabL1 PHE 32 HD2 -0.05 -0.04 -0.02 -0.04 7.28 7.13 6fabL1 PHE 32 HE2 -0.29 -0.04 0.01 -0.04 7.38 7.02 6fabL1 PHE 32 HZ -0.06 -0.05 0.01 -0.04 7.32 7.18 6fabL1 LEU 33 H 0.07 0.34 0.12 -0.55 8.37 8.35 6fabL1 LEU 33 HA -0.20 0.32 0.88 -0.75 4.35 4.60 6fabL1 LEU 33 HB2 -0.73 -0.04 -0.46 -0.04 1.64 0.37 6fabL1 LEU 33 HB3 -0.43 -0.07 -0.11 -0.04 1.64 0.99 6fabL1 LEU 33 HG -0.90 0.01 -0.25 -0.04 1.64 0.46 6fabL1 LEU 33 HD13 -0.45 0.01 -0.40 -0.04 0.93 0.05 6fabL1 LEU 33 HD23 -0.41 0.03 -0.16 -0.04 0.89 0.31 6fabL1 ASN 34 H -0.17 0.63 0.33 -0.55 8.53 8.77 6fabL1 ASN 34 HA 0.01 0.22 1.05 -0.75 4.76 5.28 6fabL1 ASN 34 HB2 -0.02 -0.00 0.05 -0.04 2.88 2.87 6fabL1 ASN 34 HB3 -0.22 0.08 0.14 -0.04 2.79 2.75 6fabL1 ASN 34 HD21 0.05 -0.00 -0.11 -0.04 7.03 6.93 6fabL1 ASN 34 HD22 0.06 0.05 -0.11 -0.04 7.74 7.70 6fabL1 TRP 35 H 0.03 0.54 0.35 -0.55 7.97 8.35 6fabL1 TRP 35 HA 0.07 0.33 1.10 -0.75 4.62 5.37 6fabL1 TRP 35 HB2 -0.01 -0.07 0.12 -0.04 3.23 3.23 6fabL1 TRP 35 HB3 0.07 0.03 -0.04 -0.04 3.23 3.26 6fabL1 TRP 35 HD1 0.02 -0.04 -0.24 -0.04 7.22 6.91 6fabL1 TRP 35 HE1 0.08 0.06 -0.32 -0.04 10.20 9.99 6fabL1 TRP 35 HE3 0.19 0.06 -0.23 -0.04 7.59 7.57 6fabL1 TRP 35 HZ2 0.10 0.05 -0.39 -0.04 7.44 7.16 6fabL1 TRP 35 HZ3 0.14 0.00 -0.35 -0.04 7.13 6.88 6fabL1 TRP 35 HH2 0.08 0.06 -0.46 -0.04 7.19 6.84 6fabL1 TYR 36 H 0.54 0.60 0.37 -0.55 8.29 9.25 6fabL1 TYR 36 HA 0.20 0.20 1.07 -0.75 4.56 5.27 6fabL1 TYR 36 HB2 0.30 -0.02 -0.02 -0.04 3.06 3.27 6fabL1 TYR 36 HB3 0.15 0.03 -0.06 -0.04 2.98 3.06 6fabL1 TYR 36 HD2 0.20 0.04 -0.33 -0.04 7.15 7.02 6fabL1 TYR 36 HE2 0.04 -0.01 -0.18 -0.04 6.85 6.67 6fabL1 GLN 37 H 0.18 0.61 0.35 -0.55 8.47 9.05 6fabL1 GLN 37 HA -0.22 0.30 1.06 -0.75 4.36 4.75 6fabL1 GLN 37 HB2 -0.03 -0.06 -0.09 -0.04 2.15 1.93 6fabL1 GLN 37 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.98 6fabL1 GLN 37 HG2 -0.18 0.02 -0.40 -0.04 2.40 1.81 6fabL1 GLN 37 HG3 -0.62 0.03 -0.14 -0.04 2.39 1.62 6fabL1 GLN 37 HE21 0.15 -0.02 -0.09 -0.04 6.97 6.97 6fabL1 GLN 37 HE22 0.34 0.03 -0.13 -0.04 7.69 7.89 6fabL1 GLN 38 H -0.12 0.87 0.34 -0.55 8.47 9.00 6fabL1 GLN 38 HA 0.04 0.40 0.96 -0.75 4.36 5.01 6fabL1 GLN 38 HB2 0.28 -0.06 -0.08 -0.04 2.15 2.25 6fabL1 GLN 38 HB3 0.13 -0.10 0.15 -0.04 2.02 2.16 6fabL1 GLN 38 HG2 0.05 0.07 -0.22 -0.04 2.40 2.26 6fabL1 GLN 38 HG3 0.04 0.20 -0.24 -0.04 2.39 2.34 6fabL1 GLN 38 HE21 -0.04 -0.07 -0.04 -0.04 6.97 6.78 6fabL1 GLN 38 HE22 -0.02 0.32 -0.12 -0.04 7.69 7.83 6fabL1 LYS 39 H -0.00 0.38 0.12 -0.55 8.42 8.37 6fabL1 LYS 39 HA -0.02 0.16 0.55 -0.75 4.32 4.26 6fabL1 LYS 39 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 6fabL1 LYS 39 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 6fabL1 LYS 39 HG2 0.01 -0.07 0.03 -0.04 1.46 1.40 6fabL1 LYS 39 HG3 0.01 0.06 0.13 -0.04 1.46 1.63 6fabL1 LYS 39 HD2 0.03 0.13 0.02 -0.04 1.69 1.83 6fabL1 LYS 39 HD3 -0.00 -0.07 -0.09 -0.04 1.68 1.48 6fabL1 LYS 39 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.86 6fabL1 LYS 39 HE3 0.03 -0.07 0.03 -0.04 2.99 2.94 6fabL1 PRO 40 HA 0.02 -0.04 0.63 -0.51 4.44 4.54 6fabL1 PRO 40 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 6fabL1 PRO 40 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 6fabL1 PRO 40 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 6fabL1 PRO 40 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 6fabL1 PRO 40 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 6fabL1 PRO 40 HD3 0.01 0.28 0.23 -0.04 3.65 4.13 6fabL1 ASP 41 H 0.02 0.10 0.16 -0.55 8.40 8.13 6fabL1 ASP 41 HA 0.01 0.00 0.38 -0.75 4.63 4.27 6fabL1 ASP 41 HB2 0.01 0.25 0.07 -0.04 2.71 2.99 6fabL1 ASP 41 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 6fabL1 GLY 42 H 0.01 0.27 -0.13 -0.55 8.43 8.04 6fabL1 GLY 42 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 6fabL1 GLY 42 HA3 -0.00 -0.03 -0.13 -0.51 4.01 3.33 6fabL1 THR 43 H 0.00 0.21 0.09 -0.55 8.28 8.03 6fabL1 THR 43 HA -0.01 0.05 0.47 -0.75 4.39 4.15 6fabL1 THR 43 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 6fabL1 THR 43 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 6fabL1 ILE 44 H -0.00 0.16 0.23 -0.55 8.25 8.08 6fabL1 ILE 44 HA 0.04 0.42 1.02 -0.75 4.18 4.91 6fabL1 ILE 44 HB 0.02 0.04 -0.02 -0.04 1.89 1.89 6fabL1 ILE 44 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 6fabL1 ILE 44 HG13 0.10 0.02 -0.25 -0.04 1.21 1.03 6fabL1 ILE 44 HG23 -0.09 0.04 -0.08 -0.04 0.93 0.76 6fabL1 ILE 44 HD13 -0.18 -0.01 -0.14 -0.04 0.88 0.51 6fabL1 LYS 45 H 0.09 0.64 0.32 -0.55 8.42 8.92 6fabL1 LYS 45 HA 0.09 0.18 0.77 -0.75 4.32 4.61 6fabL1 LYS 45 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 6fabL1 LYS 45 HB3 0.04 0.10 -0.07 -0.04 1.79 1.82 6fabL1 LYS 45 HG2 0.03 0.03 0.03 -0.04 1.46 1.50 6fabL1 LYS 45 HG3 0.03 -0.03 -0.28 -0.04 1.46 1.14 6fabL1 LYS 45 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 6fabL1 LYS 45 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 6fabL1 LYS 45 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 6fabL1 LYS 45 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 6fabL1 LEU 46 H 0.13 0.17 0.10 -0.55 8.37 8.22 6fabL1 LEU 46 HA 0.02 0.11 0.64 -0.75 4.35 4.36 6fabL1 LEU 46 HB2 0.13 -0.01 0.09 -0.04 1.64 1.82 6fabL1 LEU 46 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 6fabL1 LEU 46 HG 0.09 -0.00 -0.05 -0.04 1.64 1.63 6fabL1 LEU 46 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 6fabL1 LEU 46 HD23 -0.14 0.01 -0.13 -0.04 0.89 0.59 6fabL1 LEU 47 H -0.04 0.49 0.38 -0.55 8.37 8.65 6fabL1 LEU 47 HA -0.03 0.16 0.96 -0.75 4.35 4.69 6fabL1 LEU 47 HB2 0.02 0.08 0.02 -0.04 1.64 1.73 6fabL1 LEU 47 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 6fabL1 LEU 47 HG -0.66 -0.04 -0.05 -0.04 1.64 0.86 6fabL1 LEU 47 HD13 -0.16 0.03 -0.19 -0.04 0.93 0.57 6fabL1 LEU 47 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.58 6fabL1 ILE 48 H 0.06 0.25 0.31 -0.55 8.25 8.32 6fabL1 ILE 48 HA 0.07 0.42 0.95 -0.75 4.18 4.86 6fabL1 ILE 48 HB 0.20 -0.10 0.01 -0.04 1.89 1.96 6fabL1 ILE 48 HG12 0.04 -0.06 -0.53 -0.04 1.49 0.90 6fabL1 ILE 48 HG13 0.01 -0.03 -0.34 -0.04 1.21 0.81 6fabL1 ILE 48 HG23 0.14 0.02 -0.36 -0.04 0.93 0.69 6fabL1 ILE 48 HD13 0.02 0.04 -0.45 -0.04 0.88 0.45 6fabL1 TYR 49 H -0.14 0.68 0.26 -0.55 8.29 8.54 6fabL1 TYR 49 HA 0.05 0.11 1.13 -0.75 4.56 5.09 6fabL1 TYR 49 HB2 0.09 -0.07 0.09 -0.04 3.06 3.13 6fabL1 TYR 49 HB3 0.03 -0.02 -0.13 -0.04 2.98 2.82 6fabL1 TYR 49 HD2 0.10 -0.05 -0.20 -0.04 7.15 6.96 6fabL1 TYR 49 HE2 0.08 0.06 -0.20 -0.04 6.85 6.75 6fabL1 PHE 50 H 0.35 0.06 0.15 -0.55 8.34 8.34 6fabL1 PHE 50 HA 0.13 -0.06 0.52 -0.75 4.62 4.47 6fabL1 PHE 50 HB2 0.27 -0.07 0.06 -0.04 3.15 3.37 6fabL1 PHE 50 HB3 0.06 0.07 0.09 -0.04 3.06 3.23 6fabL1 PHE 50 HD2 0.12 0.06 -0.05 -0.04 7.28 7.37 6fabL1 PHE 50 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 6fabL1 PHE 50 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.26 6fabL1 THR 51 H 0.12 0.21 0.25 -0.55 8.28 8.30 6fabL1 THR 51 HA -0.01 -0.15 0.18 -0.75 4.39 3.66 6fabL1 THR 51 HB -0.07 0.12 0.01 -0.04 4.32 4.34 6fabL1 THR 51 HG23 -0.32 0.05 0.04 -0.04 1.22 0.95 6fabL1 SER 52 H 0.13 0.08 -0.25 -0.55 8.46 7.87 6fabL1 SER 52 HA 0.21 -0.03 -0.01 -0.75 4.49 3.91 6fabL1 SER 52 HB2 0.21 0.36 0.00 -0.04 3.95 4.48 6fabL1 SER 52 HB3 0.16 -0.27 0.01 -0.04 3.93 3.79 6fabL1 ARG 53 H 0.00 0.40 0.13 -0.55 8.46 8.44 6fabL1 ARG 53 HA -0.05 -0.07 0.50 -0.75 4.34 3.97 6fabL1 ARG 53 HB2 -0.07 -0.05 -0.06 -0.04 1.90 1.67 6fabL1 ARG 53 HB3 -0.14 0.40 -0.28 -0.04 1.80 1.75 6fabL1 ARG 53 HG2 -0.15 -0.03 0.01 -0.04 1.67 1.46 6fabL1 ARG 53 HG3 -0.14 0.01 -0.06 -0.04 1.67 1.44 6fabL1 ARG 53 HD2 -0.06 -0.03 0.08 -0.04 3.22 3.17 6fabL1 ARG 53 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09 6fabL1 SER 54 H -0.18 0.77 0.02 -0.55 8.46 8.51 6fabL1 SER 54 HA -0.18 0.15 1.04 -0.75 4.49 4.74 6fabL1 SER 54 HB2 -1.05 0.09 0.10 -0.04 3.95 3.05 6fabL1 SER 54 HB3 -0.76 -0.02 -0.03 -0.04 3.93 3.07 6fabL1 GLN 55 H -0.08 0.19 0.22 -0.55 8.47 8.25 6fabL1 GLN 55 HA 0.02 0.14 0.69 -0.75 4.36 4.46 6fabL1 GLN 55 HB2 0.00 0.06 0.10 -0.04 2.15 2.28 6fabL1 GLN 55 HB3 0.03 -0.01 0.07 -0.04 2.02 2.08 6fabL1 GLN 55 HG2 0.06 -0.17 -0.01 -0.04 2.40 2.24 6fabL1 GLN 55 HG3 0.05 0.05 0.09 -0.04 2.39 2.54 6fabL1 GLN 55 HE21 0.03 0.05 0.06 -0.04 6.97 7.07 6fabL1 GLN 55 HE22 0.02 -0.06 0.04 -0.04 7.69 7.65 6fabL1 SER 56 H 0.11 0.62 0.32 -0.55 8.46 8.96 6fabL1 SER 56 HA 0.25 0.12 0.70 -0.75 4.49 4.81 6fabL1 SER 56 HB2 0.20 -0.07 -0.19 -0.04 3.95 3.85 6fabL1 SER 56 HB3 0.09 0.09 0.02 -0.04 3.93 4.09 6fabL1 GLY 57 H 0.06 -0.18 0.13 -0.55 8.43 7.90 6fabL1 GLY 57 HA2 0.05 0.03 0.29 -0.51 4.01 3.87 6fabL1 GLY 57 HA3 0.05 0.13 0.71 -0.51 4.01 4.39 6fabL1 VAL 58 H 0.05 -0.19 0.23 -0.55 8.24 7.78 6fabL1 VAL 58 HA 0.03 0.14 0.64 -0.75 4.13 4.18 6fabL1 VAL 58 HB -0.14 0.02 0.14 -0.04 2.12 2.10 6fabL1 VAL 58 HG13 -0.01 -0.09 0.13 -0.04 0.97 0.96 6fabL1 VAL 58 HG23 0.04 -0.00 0.03 -0.04 0.95 0.97 6fabL1 PRO 59 HA 0.09 0.10 0.61 -0.51 4.44 4.73 6fabL1 PRO 59 HB2 0.28 -0.05 0.04 -0.04 2.28 2.51 6fabL1 PRO 59 HB3 0.10 0.02 0.11 -0.04 2.02 2.20 6fabL1 PRO 59 HG2 0.19 0.04 0.06 -0.04 2.03 2.28 6fabL1 PRO 59 HG3 0.11 0.09 0.06 -0.04 2.03 2.25 6fabL1 PRO 59 HD2 0.23 0.10 0.19 -0.04 3.68 4.16 6fabL1 PRO 59 HD3 0.09 0.19 0.19 -0.04 3.65 4.08 6fabL1 SER 60 H 0.05 0.14 0.17 -0.55 8.46 8.28 6fabL1 SER 60 HA 0.05 0.20 0.36 -0.75 4.49 4.35 6fabL1 SER 60 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 6fabL1 SER 60 HB3 0.03 0.03 0.12 -0.04 3.93 4.06 6fabL1 ARG 61 H 0.00 -0.01 -0.48 -0.55 8.46 7.43 6fabL1 ARG 61 HA -0.10 0.14 0.55 -0.75 4.34 4.18 6fabL1 ARG 61 HB2 -0.20 -0.17 0.13 -0.04 1.90 1.62 6fabL1 ARG 61 HB3 -0.11 0.01 0.03 -0.04 1.80 1.70 6fabL1 ARG 61 HG2 -0.25 -0.01 -0.08 -0.04 1.67 1.29 6fabL1 ARG 61 HG3 -0.60 -0.04 -0.14 -0.04 1.67 0.84 6fabL1 ARG 61 HD2 -0.16 0.30 0.04 -0.04 3.22 3.37 6fabL1 ARG 61 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.07 6fabL1 PHE 62 H 0.13 0.35 -0.35 -0.55 8.34 7.92 6fabL1 PHE 62 HA -0.10 0.20 0.75 -0.75 4.62 4.71 6fabL1 PHE 62 HB2 -0.02 0.10 0.09 -0.04 3.15 3.29 6fabL1 PHE 62 HB3 -0.06 -0.03 -0.04 -0.04 3.06 2.89 6fabL1 PHE 62 HD2 -0.07 0.04 -0.04 -0.04 7.28 7.16 6fabL1 PHE 62 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.21 6fabL1 PHE 62 HZ 0.11 0.03 -0.09 -0.04 7.32 7.33 6fabL1 SER 63 H -0.07 0.64 0.40 -0.55 8.46 8.89 6fabL1 SER 63 HA -0.00 0.14 0.27 -0.75 4.49 4.14 6fabL1 SER 63 HB2 -0.03 -0.00 0.16 -0.04 3.95 4.04 6fabL1 SER 63 HB3 -0.03 0.12 -0.22 -0.04 3.93 3.76 6fabL1 GLY 64 H -0.02 0.23 0.24 -0.55 8.43 8.33 6fabL1 GLY 64 HA2 -0.08 0.19 0.97 -0.51 4.01 4.58 6fabL1 GLY 64 HA3 -0.00 0.00 0.43 -0.51 4.01 3.93 6fabL1 SER 65 H 0.09 0.49 0.40 -0.55 8.46 8.89 6fabL1 SER 65 HA 0.05 0.27 0.70 -0.75 4.49 4.75 6fabL1 SER 65 HB2 -0.01 -0.09 0.24 -0.04 3.95 4.04 6fabL1 SER 65 HB3 -0.01 0.10 0.00 -0.04 3.93 3.97 6fabL1 GLY 66 H -0.02 0.19 0.24 -0.55 8.43 8.30 6fabL1 GLY 66 HA2 -0.18 0.04 0.39 -0.51 4.01 3.75 6fabL1 GLY 66 HA3 -0.29 0.13 1.06 -0.51 4.01 4.41 6fabL1 SER 67 H -0.53 0.60 0.29 -0.55 8.46 8.27 6fabL1 SER 67 HA -0.08 0.10 0.45 -0.75 4.49 4.20 6fabL1 SER 67 HB2 -0.11 -0.03 -0.01 -0.04 3.95 3.75 6fabL1 SER 67 HB3 -0.07 -0.04 0.13 -0.04 3.93 3.91 6fabL1 GLY 68 H 0.01 0.11 0.12 -0.55 8.43 8.12 6fabL1 GLY 68 HA2 0.03 -0.06 0.43 -0.51 4.01 3.90 6fabL1 GLY 68 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 6fabL1 THR 69 H -0.04 0.18 0.31 -0.55 8.28 8.17 6fabL1 THR 69 HA 0.14 0.19 0.93 -0.75 4.39 4.90 6fabL1 THR 69 HB 0.04 0.19 0.14 -0.04 4.32 4.66 6fabL1 THR 69 HG23 0.03 0.01 -0.37 -0.04 1.22 0.85 6fabL1 ASP 70 H -0.29 0.43 0.14 -0.55 8.40 8.14 6fabL1 ASP 70 HA 0.01 0.30 0.98 -0.75 4.63 5.16 6fabL1 ASP 70 HB2 -0.11 -0.03 0.16 -0.04 2.71 2.69 6fabL1 ASP 70 HB3 -0.03 0.05 0.02 -0.04 2.70 2.71 6fabL1 TYR 71 H 0.17 0.76 0.46 -0.55 8.29 9.13 6fabL1 TYR 71 HA 0.10 0.14 1.05 -0.75 4.56 5.09 6fabL1 TYR 71 HB2 0.15 -0.04 -0.07 -0.04 3.06 3.06 6fabL1 TYR 71 HB3 0.27 0.10 -0.05 -0.04 2.98 3.26 6fabL1 TYR 71 HD2 0.04 0.20 -0.32 -0.04 7.15 7.03 6fabL1 TYR 71 HE2 -0.01 0.09 -0.39 -0.04 6.85 6.49 6fabL1 SER 72 H 0.26 0.60 0.30 -0.55 8.46 9.07 6fabL1 SER 72 HA 0.22 0.34 1.14 -0.75 4.49 5.44 6fabL1 SER 72 HB2 0.02 -0.11 -0.03 -0.04 3.95 3.79 6fabL1 SER 72 HB3 -0.01 0.07 -0.05 -0.04 3.93 3.90 6fabL1 LEU 73 H -0.33 0.51 0.35 -0.55 8.37 8.36 6fabL1 LEU 73 HA -0.49 0.23 0.98 -0.75 4.35 4.31 6fabL1 LEU 73 HB2 -2.54 -0.03 -0.01 -0.04 1.64 -0.98 6fabL1 LEU 73 HB3 -1.28 -0.04 0.11 -0.04 1.64 0.38 6fabL1 LEU 73 HG -0.45 0.02 -0.35 -0.04 1.64 0.82 6fabL1 LEU 73 HD13 -0.32 0.05 -0.05 -0.04 0.93 0.57 6fabL1 LEU 73 HD23 -0.57 -0.01 -0.14 -0.04 0.89 0.12 6fabL1 THR 74 H -0.20 0.69 0.35 -0.55 8.28 8.58 6fabL1 THR 74 HA -0.21 0.30 0.99 -0.75 4.39 4.73 6fabL1 THR 74 HB -0.12 0.07 0.11 -0.04 4.32 4.33 6fabL1 THR 74 HG23 -0.10 -0.02 -0.29 -0.04 1.22 0.77 6fabL1 ILE 75 H -0.22 0.53 0.25 -0.55 8.25 8.25 6fabL1 ILE 75 HA -0.48 0.31 0.77 -0.75 4.18 4.03 6fabL1 ILE 75 HB -0.27 -0.06 0.09 -0.04 1.89 1.61 6fabL1 ILE 75 HG12 -0.72 0.02 -0.12 -0.04 1.49 0.63 6fabL1 ILE 75 HG13 -0.33 -0.05 -0.37 -0.04 1.21 0.41 6fabL1 ILE 75 HG23 -0.47 -0.04 -0.22 -0.04 0.93 0.16 6fabL1 ILE 75 HD13 -0.31 0.00 -0.13 -0.04 0.88 0.40 6fabL1 SER 76 H -0.23 0.41 0.15 -0.55 8.46 8.24 6fabL1 SER 76 HA -0.12 0.05 0.46 -0.75 4.49 4.13 6fabL1 SER 76 HB2 -0.08 -0.01 0.03 -0.04 3.95 3.85 6fabL1 SER 76 HB3 -0.10 0.01 0.03 -0.04 3.93 3.83 6fabL1 ASN 77 H -0.17 0.06 -0.26 -0.55 8.53 7.61 6fabL1 ASN 77 HA -0.08 0.30 0.24 -0.75 4.76 4.46 6fabL1 ASN 77 HB2 -0.06 0.14 -0.06 -0.04 2.88 2.86 6fabL1 ASN 77 HB3 -0.08 -0.13 -0.06 -0.04 2.79 2.48 6fabL1 ASN 77 HD21 -0.04 -0.02 -0.14 -0.04 7.03 6.79 6fabL1 ASN 77 HD22 -0.06 -0.08 -0.04 -0.04 7.74 7.52 6fabL1 LEU 78 H -0.07 0.40 -0.06 -0.55 8.37 8.09 6fabL1 LEU 78 HA -0.11 0.01 0.23 -0.75 4.35 3.72 6fabL1 LEU 78 HB2 -0.07 0.13 -0.01 -0.04 1.64 1.65 6fabL1 LEU 78 HB3 -0.04 -0.17 0.17 -0.04 1.64 1.55 6fabL1 LEU 78 HG -0.01 0.13 -0.25 -0.04 1.64 1.46 6fabL1 LEU 78 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 6fabL1 LEU 78 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.54 6fabL1 GLU 79 H -0.03 0.12 0.15 -0.55 8.60 8.30 6fabL1 GLU 79 HA -0.01 0.22 0.85 -0.75 4.29 4.59 6fabL1 GLU 79 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 6fabL1 GLU 79 HB3 0.02 -0.10 0.15 -0.04 1.99 2.01 6fabL1 GLU 79 HG2 -0.04 0.16 -0.22 -0.04 2.34 2.19 6fabL1 GLU 79 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 6fabL1 GLN 80 H 0.01 0.18 0.18 -0.55 8.47 8.29 6fabL1 GLN 80 HA 0.02 0.16 0.41 -0.75 4.36 4.19 6fabL1 GLN 80 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 6fabL1 GLN 80 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 6fabL1 GLN 80 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 6fabL1 GLN 80 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 6fabL1 GLN 80 HE21 -0.02 0.25 0.14 -0.04 6.97 7.29 6fabL1 GLN 80 HE22 -0.01 -0.16 0.15 -0.04 7.69 7.62 6fabL1 GLU 81 H 0.04 0.01 -0.08 -0.55 8.60 8.02 6fabL1 GLU 81 HA 0.05 0.16 0.36 -0.75 4.29 4.11 6fabL1 GLU 81 HB2 0.07 0.06 0.12 -0.04 2.09 2.30 6fabL1 GLU 81 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 6fabL1 GLU 81 HG2 0.04 0.01 0.06 -0.04 2.34 2.40 6fabL1 GLU 81 HG3 0.05 -0.14 0.01 -0.04 2.34 2.22 6fabL1 ASP 82 H 0.08 0.28 -0.94 -0.55 8.40 7.28 6fabL1 ASP 82 HA 0.27 0.15 0.30 -0.75 4.63 4.59 6fabL1 ASP 82 HB2 0.08 0.15 -0.04 -0.04 2.71 2.86 6fabL1 ASP 82 HB3 0.21 0.01 0.01 -0.04 2.70 2.89 6fabL1 ILE 83 H 0.08 0.35 -0.12 -0.55 8.25 8.01 6fabL1 ILE 83 HA 0.14 0.01 0.64 -0.75 4.18 4.22 6fabL1 ILE 83 HB 0.07 0.06 -0.03 -0.04 1.89 1.96 6fabL1 ILE 83 HG12 0.03 -0.01 0.06 -0.04 1.49 1.53 6fabL1 ILE 83 HG13 0.04 -0.01 0.10 -0.04 1.21 1.30 6fabL1 ILE 83 HG23 0.05 0.06 0.01 -0.04 0.93 1.00 6fabL1 ILE 83 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 6fabL1 ALA 84 H 0.14 0.31 0.37 -0.55 8.40 8.68 6fabL1 ALA 84 HA -0.04 0.09 0.53 -0.75 4.34 4.17 6fabL1 ALA 84 HB3 -0.23 0.05 -0.26 -0.04 1.41 0.92 6fabL1 THR 85 H -0.16 0.63 0.31 -0.55 8.28 8.52 6fabL1 THR 85 HA -0.10 0.31 0.88 -0.75 4.39 4.73 6fabL1 THR 85 HB -0.09 -0.03 0.11 -0.04 4.32 4.27 6fabL1 THR 85 HG23 -0.36 0.00 -0.10 -0.04 1.22 0.72 6fabL1 TYR 86 H 0.00 0.52 0.33 -0.55 8.29 8.59 6fabL1 TYR 86 HA 0.17 0.39 1.06 -0.75 4.56 5.42 6fabL1 TYR 86 HB2 0.11 -0.01 0.11 -0.04 3.06 3.22 6fabL1 TYR 86 HB3 0.26 -0.04 0.00 -0.04 2.98 3.16 6fabL1 TYR 86 HD2 0.06 0.09 -0.10 -0.04 7.15 7.16 6fabL1 TYR 86 HE2 0.03 0.02 -0.09 -0.04 6.85 6.76 6fabL1 PHE 87 H 0.56 0.57 0.32 -0.55 8.34 9.23 6fabL1 PHE 87 HA 0.24 0.09 0.91 -0.75 4.62 5.11 6fabL1 PHE 87 HB2 0.31 -0.07 0.03 -0.04 3.15 3.37 6fabL1 PHE 87 HB3 0.29 0.10 -0.03 -0.04 3.06 3.39 6fabL1 PHE 87 HD2 0.08 0.12 -0.20 -0.04 7.28 7.24 6fabL1 PHE 87 HE2 -0.02 0.05 -0.17 -0.04 7.38 7.21 6fabL1 PHE 87 HZ -0.03 -0.00 -0.09 -0.04 7.32 7.16 6fabL1 CYS 88 H 0.00 0.06 0.13 -0.55 8.50 8.15 6fabL1 CYS 88 HA -0.58 0.37 1.03 -0.75 4.58 4.66 6fabL1 CYS 88 HB2 -0.88 0.04 0.01 -0.04 2.97 2.10 6fabL1 CYS 88 HB3 -2.20 0.02 -0.05 -0.04 2.97 0.70 6fabL1 GLN 89 H -0.27 0.49 0.30 -0.55 8.47 8.44 6fabL1 GLN 89 HA -0.31 0.25 0.92 -0.75 4.36 4.47 6fabL1 GLN 89 HB2 -0.21 -0.01 -0.17 -0.04 2.15 1.72 6fabL1 GLN 89 HB3 -0.01 -0.13 0.02 -0.04 2.02 1.85 6fabL1 GLN 89 HG2 -0.64 0.22 -0.09 -0.04 2.40 1.85 6fabL1 GLN 89 HG3 -1.61 -0.04 -0.15 -0.04 2.39 0.55 6fabL1 GLN 89 HE21 -0.10 -0.09 -0.21 -0.04 6.97 6.53 6fabL1 GLN 89 HE22 -0.22 0.44 -0.29 -0.04 7.69 7.58 6fabL1 GLN 90 H -0.21 0.49 0.27 -0.55 8.47 8.47 6fabL1 GLN 90 HA -0.14 0.23 0.88 -0.75 4.36 4.58 6fabL1 GLN 90 HB2 -0.06 -0.02 0.14 -0.04 2.15 2.18 6fabL1 GLN 90 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 6fabL1 GLN 90 HG2 -0.05 0.01 0.00 -0.04 2.40 2.32 6fabL1 GLN 90 HG3 -0.10 0.05 0.20 -0.04 2.39 2.50 6fabL1 GLN 90 HE21 -0.04 0.26 0.01 -0.04 6.97 7.16 6fabL1 GLN 90 HE22 -0.05 -0.06 0.18 -0.04 7.69 7.72 6fabL1 GLY 91 H 0.01 0.68 0.19 -0.55 8.43 8.76 6fabL1 GLY 91 HA2 -0.08 0.22 0.92 -0.51 4.01 4.57 6fabL1 GLY 91 HA3 -0.05 -0.04 0.37 -0.51 4.01 3.78 6fabL1 ASN 92 H 0.02 0.06 -0.10 -0.55 8.53 7.97 6fabL1 ASN 92 HA 0.14 0.16 0.78 -0.75 4.76 5.08 6fabL1 ASN 92 HB2 0.20 0.15 0.12 -0.04 2.88 3.31 6fabL1 ASN 92 HB3 0.07 -0.03 0.06 -0.04 2.79 2.86 6fabL1 ASN 92 HD21 0.08 -0.04 -0.07 -0.04 7.03 6.95 6fabL1 ASN 92 HD22 0.06 0.01 -0.13 -0.04 7.74 7.63 6fabL1 ALA 93 H -0.01 0.24 -0.00 -0.55 8.40 8.07 6fabL1 ALA 93 HA -0.01 0.16 0.78 -0.75 4.34 4.51 6fabL1 ALA 93 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 6fabL1 LEU 94 H -0.02 0.09 0.09 -0.55 8.37 7.99 6fabL1 LEU 94 HA -0.03 0.05 0.55 -0.75 4.35 4.17 6fabL1 LEU 94 HB2 -0.02 0.00 0.06 -0.04 1.64 1.65 6fabL1 LEU 94 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 6fabL1 LEU 94 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 6fabL1 LEU 94 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.86 6fabL1 LEU 94 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 6fabL1 PRO 95 HA -0.02 -0.03 0.39 -0.51 4.44 4.26 6fabL1 PRO 95 HB2 -0.01 0.17 -0.04 -0.04 2.28 2.37 6fabL1 PRO 95 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.06 6fabL1 PRO 95 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 6fabL1 PRO 95 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 6fabL1 PRO 95 HD2 -0.01 0.18 0.47 -0.04 3.68 4.28 6fabL1 PRO 95 HD3 -0.01 0.04 -0.08 -0.04 3.65 3.56 6fabL1 ARG 96 H -0.04 0.03 0.15 -0.55 8.46 8.05 6fabL1 ARG 96 HA -0.10 0.21 0.65 -0.75 4.34 4.34 6fabL1 ARG 96 HB2 -0.12 -0.06 0.09 -0.04 1.90 1.77 6fabL1 ARG 96 HB3 -0.22 0.09 0.12 -0.04 1.80 1.75 6fabL1 ARG 96 HG2 -0.06 -0.12 0.16 -0.04 1.67 1.61 6fabL1 ARG 96 HG3 -0.06 -0.02 0.06 -0.04 1.67 1.60 6fabL1 ARG 96 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.07 6fabL1 ARG 96 HD3 -0.11 0.05 0.05 -0.04 3.22 3.17 6fabL1 THR 97 H -0.12 0.16 0.30 -0.55 8.28 8.07 6fabL1 THR 97 HA 0.01 0.18 0.87 -0.75 4.39 4.70 6fabL1 THR 97 HB 0.00 -0.01 0.05 -0.04 4.32 4.33 6fabL1 THR 97 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 6fabL1 PHE 98 H 0.15 0.23 0.20 -0.55 8.34 8.37 6fabL1 PHE 98 HA -0.01 0.20 1.00 -0.75 4.62 5.06 6fabL1 PHE 98 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 6fabL1 PHE 98 HB3 0.00 0.14 0.08 -0.04 3.06 3.24 6fabL1 PHE 98 HD2 -0.06 0.03 -0.15 -0.04 7.28 7.05 6fabL1 PHE 98 HE2 -0.39 -0.02 -0.15 -0.04 7.38 6.79 6fabL1 PHE 98 HZ -0.35 -0.02 -0.11 -0.04 7.32 6.80 6fabL1 GLY 99 H 0.19 0.61 0.28 -0.55 8.43 8.97 6fabL1 GLY 99 HA2 0.10 0.27 0.72 -0.51 4.01 4.59 6fabL1 GLY 99 HA3 0.12 -0.13 0.31 -0.51 4.01 3.80 6fabL1 GLY 100 H 0.11 0.11 0.23 -0.55 8.43 8.33 6fabL1 GLY 100 HA2 0.17 0.09 0.33 -0.51 4.01 4.09 6fabL1 GLY 100 HA3 0.10 0.01 0.42 -0.51 4.01 4.03 6fabL1 GLY 101 H 0.10 -0.13 -0.31 -0.55 8.43 7.55 6fabL1 GLY 101 HA2 -0.44 0.22 0.47 -0.51 4.01 3.75 6fabL1 GLY 101 HA3 -0.34 0.14 0.76 -0.51 4.01 4.05 6fabL1 THR 102 H -0.07 0.47 0.33 -0.55 8.28 8.46 6fabL1 THR 102 HA 0.02 0.35 0.97 -0.75 4.39 4.98 6fabL1 THR 102 HB 0.16 -0.14 0.06 -0.04 4.32 4.35 6fabL1 THR 102 HG23 0.06 -0.01 -0.42 -0.04 1.22 0.81 6fabL1 LYS 103 H 0.02 0.70 0.23 -0.55 8.42 8.82 6fabL1 LYS 103 HA 0.05 0.20 0.99 -0.75 4.32 4.80 6fabL1 LYS 103 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 6fabL1 LYS 103 HB3 0.01 0.04 0.23 -0.04 1.79 2.02 6fabL1 LYS 103 HG2 0.03 0.03 -0.03 -0.04 1.46 1.46 6fabL1 LYS 103 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 6fabL1 LYS 103 HD2 0.06 0.09 -0.58 -0.04 1.69 1.22 6fabL1 LYS 103 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.57 6fabL1 LYS 103 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 6fabL1 LYS 103 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 6fabL1 LEU 104 H 0.11 0.45 0.35 -0.55 8.37 8.73 6fabL1 LEU 104 HA 0.08 0.28 0.97 -0.75 4.35 4.93 6fabL1 LEU 104 HB2 0.21 0.10 0.31 -0.04 1.64 2.21 6fabL1 LEU 104 HB3 0.11 -0.05 0.02 -0.04 1.64 1.68 6fabL1 LEU 104 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 6fabL1 LEU 104 HD13 0.12 0.01 -0.27 -0.04 0.93 0.74 6fabL1 LEU 104 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 6fabL1 GLU 105 H 0.08 0.56 0.49 -0.55 8.60 9.18 6fabL1 GLU 105 HA 0.09 0.14 0.44 -0.75 4.29 4.21 6fabL1 GLU 105 HB2 0.21 0.04 0.11 -0.04 2.09 2.42 6fabL1 GLU 105 HB3 0.17 0.06 0.09 -0.04 1.99 2.27 6fabL1 GLU 105 HG2 0.12 -0.01 -0.15 -0.04 2.34 2.26 6fabL1 GLU 105 HG3 0.13 -0.07 -0.01 -0.04 2.34 2.35 6fabL1 ILE 106 H 0.07 0.18 0.12 -0.55 8.25 8.06 6fabL1 ILE 106 HA 0.02 0.32 0.75 -0.75 4.18 4.51 6fabL1 ILE 106 HB -0.01 0.03 0.14 -0.04 1.89 2.01 6fabL1 ILE 106 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 6fabL1 ILE 106 HG13 0.03 -0.11 -0.09 -0.04 1.21 1.00 6fabL1 ILE 106 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.79 6fabL1 ILE 106 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 6fabL1 LYS 107 H 0.01 0.36 -0.03 -0.55 8.42 8.21 6fabL1 LYS 107 HA 0.09 0.03 0.46 -0.75 4.32 4.15 6fabL1 LYS 107 HB2 0.06 -0.04 -0.20 -0.04 1.87 1.64 6fabL1 LYS 107 HB3 0.00 -0.06 -0.18 -0.04 1.79 1.51 6fabL1 LYS 107 HG2 0.06 -0.01 -0.09 -0.04 1.46 1.37 6fabL1 LYS 107 HG3 0.02 0.04 -0.19 -0.04 1.46 1.30 6fabL1 LYS 107 HD2 0.31 -0.06 0.08 -0.04 1.69 1.98 6fabL1 LYS 107 HD3 0.18 -0.04 -0.01 -0.04 1.68 1.76 6fabL1 LYS 107 HE2 0.19 -0.06 0.01 -0.04 2.99 3.09 6fabL1 LYS 107 HE3 0.11 -0.04 -0.01 -0.04 2.99 3.01 6fabL1 ARG 108 H -0.53 0.21 0.17 -0.55 8.46 7.75 6fabL1 ARG 108 HA -0.20 0.09 0.70 -0.75 4.34 4.18 6fabL1 ARG 108 HB2 -0.51 0.10 -0.28 -0.04 1.90 1.16 6fabL1 ARG 108 HB3 -1.04 0.05 -0.07 -0.04 1.80 0.71 6fabL1 ARG 108 HG2 -0.19 -0.15 -0.03 -0.04 1.67 1.26 6fabL1 ARG 108 HG3 -0.17 0.11 0.05 -0.04 1.67 1.63 6fabL1 ARG 108 HD2 -0.15 0.14 0.06 -0.04 3.22 3.22 6fabL1 ARG 108 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 6fabL1 ALA 109 H -0.10 0.10 0.10 -0.55 8.40 7.95 6fabL1 ALA 109 HA 0.02 0.03 0.59 -0.75 4.34 4.23 6fabL1 ALA 109 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 6fabL1 ASP 110 H 0.12 0.06 0.14 -0.55 8.40 8.17 6fabL1 ASP 110 HA 0.38 0.08 0.37 -0.75 4.63 4.71 6fabL1 ASP 110 HB2 0.12 -0.05 0.14 -0.04 2.71 2.88 6fabL1 ASP 110 HB3 0.18 0.08 0.15 -0.04 2.70 3.07 6fabL1 ALA 111 H 0.31 0.40 0.36 -0.55 8.40 8.93 6fabL1 ALA 111 HA 0.12 0.27 1.23 -0.75 4.34 5.21 6fabL1 ALA 111 HB3 0.16 -0.03 0.01 -0.04 1.41 1.51 6fabL1 ALA 112 H 0.20 -0.12 0.13 -0.55 8.40 8.06 6fabL1 ALA 112 HA 0.08 -0.05 0.31 -0.75 4.34 3.94 6fabL1 ALA 112 HB3 0.07 0.03 0.15 -0.04 1.41 1.62 6fabL1 PRO 113 HA 0.13 0.32 0.26 -0.51 4.44 4.64 6fabL1 PRO 113 HB2 -0.05 -0.03 -0.28 -0.04 2.28 1.88 6fabL1 PRO 113 HB3 -0.13 -0.01 -0.24 -0.04 2.02 1.60 6fabL1 PRO 113 HG2 -0.12 0.04 -0.08 -0.04 2.03 1.82 6fabL1 PRO 113 HG3 -0.37 0.01 -0.12 -0.04 2.03 1.50 6fabL1 PRO 113 HD2 -0.11 0.11 0.10 -0.04 3.68 3.73 6fabL1 PRO 113 HD3 -0.51 0.07 0.03 -0.04 3.65 3.20 6fabL1 THR 114 H 0.09 0.54 0.27 -0.55 8.28 8.62 6fabL1 THR 114 HA 0.03 0.13 0.76 -0.75 4.39 4.56 6fabL1 THR 114 HB 0.06 -0.11 0.18 -0.04 4.32 4.41 6fabL1 THR 114 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 6fabL1 VAL 115 H 0.01 0.22 0.08 -0.55 8.24 8.01 6fabL1 VAL 115 HA 0.05 0.34 0.92 -0.75 4.13 4.69 6fabL1 VAL 115 HB -0.03 0.01 -0.00 -0.04 2.12 2.06 6fabL1 VAL 115 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.66 6fabL1 VAL 115 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.59 6fabL1 SER 116 H 0.13 0.52 0.38 -0.55 8.46 8.94 6fabL1 SER 116 HA -0.02 0.18 0.82 -0.75 4.49 4.72 6fabL1 SER 116 HB2 0.41 -0.09 -0.05 -0.04 3.95 4.18 6fabL1 SER 116 HB3 -0.10 0.05 0.06 -0.04 3.93 3.90 6fabL1 ILE 117 H -0.18 0.32 0.23 -0.55 8.25 8.07 6fabL1 ILE 117 HA 0.10 0.24 1.01 -0.75 4.18 4.78 6fabL1 ILE 117 HB 0.28 0.00 -0.38 -0.04 1.89 1.75 6fabL1 ILE 117 HG12 0.07 0.03 -0.45 -0.04 1.49 1.10 6fabL1 ILE 117 HG13 -0.00 -0.14 -0.18 -0.04 1.21 0.84 6fabL1 ILE 117 HG23 0.28 -0.01 -0.18 -0.04 0.93 0.98 6fabL1 ILE 117 HD13 0.06 0.00 -0.06 -0.04 0.88 0.85 6fabL1 PHE 118 H 0.21 0.49 0.27 -0.55 8.34 8.76 6fabL1 PHE 118 HA -0.08 0.15 0.82 -0.75 4.62 4.76 6fabL1 PHE 118 HB2 -0.09 -0.11 0.14 -0.04 3.15 3.05 6fabL1 PHE 118 HB3 -0.07 0.09 0.02 -0.04 3.06 3.06 6fabL1 PHE 118 HD2 -0.06 0.05 -0.16 -0.04 7.28 7.06 6fabL1 PHE 118 HE2 0.26 -0.03 -0.11 -0.04 7.38 7.46 6fabL1 PHE 118 HZ 0.17 -0.01 -0.08 -0.04 7.32 7.36 6fabL1 PRO 119 HA -0.48 0.07 0.58 -0.51 4.44 4.10 6fabL1 PRO 119 HB2 -0.30 0.04 -0.03 -0.04 2.28 1.94 6fabL1 PRO 119 HB3 -0.60 0.05 0.07 -0.04 2.02 1.49 6fabL1 PRO 119 HG2 -0.53 0.05 0.05 -0.04 2.03 1.57 6fabL1 PRO 119 HG3 -2.11 0.01 -0.00 -0.04 2.03 -0.12 6fabL1 PRO 119 HD2 -0.23 0.08 0.19 -0.04 3.68 3.68 6fabL1 PRO 119 HD3 -0.39 0.20 0.14 -0.04 3.65 3.56 6fabL1 PRO 120 HA -0.17 0.09 0.57 -0.51 4.44 4.42 6fabL1 PRO 120 HB2 -0.33 0.01 -0.04 -0.04 2.28 1.88 6fabL1 PRO 120 HB3 -0.30 -0.12 0.12 -0.04 2.02 1.68 6fabL1 PRO 120 HG2 -1.34 0.03 -0.04 -0.04 2.03 0.63 6fabL1 PRO 120 HG3 -0.48 0.11 -0.26 -0.04 2.03 1.36 6fabL1 PRO 120 HD2 -0.28 0.10 0.12 -0.04 3.68 3.58 6fabL1 PRO 120 HD3 -0.23 0.09 0.18 -0.04 3.65 3.65 6fabL1 SER 121 H -0.09 0.07 0.20 -0.55 8.46 8.09 6fabL1 SER 121 HA -0.04 0.18 0.46 -0.75 4.49 4.33 6fabL1 SER 121 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 6fabL1 SER 121 HB3 -0.04 0.13 0.13 -0.04 3.93 4.12 6fabL1 SER 122 H -0.02 0.21 0.17 -0.55 8.46 8.27 6fabL1 SER 122 HA -0.02 0.12 0.36 -0.75 4.49 4.19 6fabL1 SER 122 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 6fabL1 SER 122 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 6fabL1 GLU 123 H -0.02 0.06 -0.29 -0.55 8.60 7.80 6fabL1 GLU 123 HA -0.02 0.09 0.25 -0.75 4.29 3.85 6fabL1 GLU 123 HB2 -0.02 -0.05 0.03 -0.04 2.09 2.01 6fabL1 GLU 123 HB3 -0.02 0.06 -0.06 -0.04 1.99 1.93 6fabL1 GLU 123 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 6fabL1 GLU 123 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 6fabL1 GLN 124 H -0.05 0.23 -0.22 -0.55 8.47 7.88 6fabL1 GLN 124 HA -0.04 0.06 0.38 -0.75 4.36 4.00 6fabL1 GLN 124 HB2 -0.06 -0.06 0.10 -0.04 2.15 2.09 6fabL1 GLN 124 HB3 -0.09 0.12 0.12 -0.04 2.02 2.13 6fabL1 GLN 124 HG2 -0.08 0.06 -0.35 -0.04 2.40 1.99 6fabL1 GLN 124 HG3 -0.06 0.02 -0.01 -0.04 2.39 2.29 6fabL1 GLN 124 HE21 -0.10 0.03 -0.07 -0.04 6.97 6.79 6fabL1 GLN 124 HE22 -0.07 0.05 -0.10 -0.04 7.69 7.53 6fabL1 LEU 125 H -0.06 0.32 -0.18 -0.55 8.37 7.91 6fabL1 LEU 125 HA -0.04 0.19 0.33 -0.75 4.35 4.07 6fabL1 LEU 125 HB2 -0.02 0.17 0.13 -0.04 1.64 1.88 6fabL1 LEU 125 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 6fabL1 LEU 125 HG -0.12 -0.02 -0.04 -0.04 1.64 1.42 6fabL1 LEU 125 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 6fabL1 LEU 125 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 6fabL1 THR 126 H -0.02 0.33 -0.33 -0.55 8.28 7.71 6fabL1 THR 126 HA -0.00 0.04 0.49 -0.75 4.39 4.16 6fabL1 THR 126 HB -0.01 0.10 0.07 -0.04 4.32 4.44 6fabL1 THR 126 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 6fabL1 SER 127 H -0.02 0.49 -0.17 -0.55 8.46 8.22 6fabL1 SER 127 HA -0.01 0.09 0.68 -0.75 4.49 4.50 6fabL1 SER 127 HB2 -0.02 0.04 0.11 -0.04 3.95 4.03 6fabL1 SER 127 HB3 -0.02 -0.06 0.19 -0.04 3.93 4.00 6fabL1 GLY 128 H -0.01 0.46 -0.43 -0.55 8.43 7.90 6fabL1 GLY 128 HA2 0.00 0.00 0.31 -0.51 4.01 3.81 6fabL1 GLY 128 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76 6fabL1 GLY 129 H -0.03 0.30 -0.31 -0.55 8.43 7.84 6fabL1 GLY 129 HA2 -0.04 0.15 0.86 -0.51 4.01 4.47 6fabL1 GLY 129 HA3 -0.05 0.03 0.19 -0.51 4.01 3.67 6fabL1 ALA 130 H -0.10 0.51 0.02 -0.55 8.40 8.28 6fabL1 ALA 130 HA -0.25 0.06 0.45 -0.75 4.34 3.84 6fabL1 ALA 130 HB3 -0.44 0.02 -0.13 -0.04 1.41 0.83 6fabL1 SER 131 H -0.17 0.09 0.09 -0.55 8.46 7.92 6fabL1 SER 131 HA -0.19 0.36 1.08 -0.75 4.49 4.99 6fabL1 SER 131 HB2 -0.12 -0.08 0.10 -0.04 3.95 3.81 6fabL1 SER 131 HB3 -0.14 0.07 -0.04 -0.04 3.93 3.77 6fabL1 VAL 132 H -0.29 0.63 0.29 -0.55 8.24 8.32 6fabL1 VAL 132 HA -0.05 0.28 0.84 -0.75 4.13 4.45 6fabL1 VAL 132 HB -0.39 -0.06 0.06 -0.04 2.12 1.70 6fabL1 VAL 132 HG13 0.44 0.00 -0.09 -0.04 0.97 1.28 6fabL1 VAL 132 HG23 -0.25 0.01 -0.13 -0.04 0.95 0.54 6fabL1 VAL 133 H 0.12 0.49 0.28 -0.55 8.24 8.58 6fabL1 VAL 133 HA 0.04 0.27 1.06 -0.75 4.13 4.74 6fabL1 VAL 133 HB -0.13 -0.01 0.03 -0.04 2.12 1.97 6fabL1 VAL 133 HG13 -0.68 -0.00 -0.17 -0.04 0.97 0.07 6fabL1 VAL 133 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 6fabL1 CYS 134 H 0.01 0.60 0.34 -0.55 8.50 8.91 6fabL1 CYS 134 HA 0.07 0.42 1.10 -0.75 4.58 5.41 6fabL1 CYS 134 HB2 0.15 -0.04 -0.22 -0.04 2.97 2.83 6fabL1 CYS 134 HB3 0.13 -0.04 0.12 -0.04 2.97 3.14 6fabL1 PHE 135 H 0.18 0.39 0.30 -0.55 8.34 8.66 6fabL1 PHE 135 HA 0.05 0.22 1.11 -0.75 4.62 5.25 6fabL1 PHE 135 HB2 0.16 -0.02 0.14 -0.04 3.15 3.39 6fabL1 PHE 135 HB3 0.07 0.01 0.06 -0.04 3.06 3.16 6fabL1 PHE 135 HD2 0.17 0.04 -0.02 -0.04 7.28 7.43 6fabL1 PHE 135 HE2 -0.43 0.00 -0.09 -0.04 7.38 6.82 6fabL1 PHE 135 HZ -0.21 -0.00 -0.08 -0.04 7.32 6.98 6fabL1 LEU 136 H 0.17 0.80 0.33 -0.55 8.37 9.11 6fabL1 LEU 136 HA 0.06 0.16 0.69 -0.75 4.35 4.51 6fabL1 LEU 136 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 6fabL1 LEU 136 HB3 -0.15 -0.01 -0.09 -0.04 1.64 1.35 6fabL1 LEU 136 HG -0.05 0.09 -0.37 -0.04 1.64 1.28 6fabL1 LEU 136 HD13 -0.12 0.01 -0.30 -0.04 0.93 0.48 6fabL1 LEU 136 HD23 -0.20 -0.00 -0.19 -0.04 0.89 0.46 6fabL1 ASN 137 H 0.13 0.70 0.20 -0.55 8.53 9.01 6fabL1 ASN 137 HA 0.16 0.10 1.08 -0.75 4.76 5.34 6fabL1 ASN 137 HB2 0.09 0.14 0.12 -0.04 2.88 3.18 6fabL1 ASN 137 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 6fabL1 ASN 137 HD21 -0.13 -0.02 -0.08 -0.04 7.03 6.76 6fabL1 ASN 137 HD22 0.03 0.05 -0.08 -0.04 7.74 7.70 6fabL1 ASN 138 H 0.03 0.17 0.27 -0.55 8.53 8.46 6fabL1 ASN 138 HA -0.01 0.02 0.35 -0.75 4.76 4.36 6fabL1 ASN 138 HB2 0.06 0.13 -0.18 -0.04 2.88 2.85 6fabL1 ASN 138 HB3 0.04 0.00 0.12 -0.04 2.79 2.91 6fabL1 ASN 138 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 6fabL1 ASN 138 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 6fabL1 PHE 139 H -0.18 0.47 0.17 -0.55 8.34 8.25 6fabL1 PHE 139 HA 0.06 0.19 0.71 -0.75 4.62 4.82 6fabL1 PHE 139 HB2 -0.31 -0.02 -0.06 -0.04 3.15 2.72 6fabL1 PHE 139 HB3 -0.11 0.02 -0.38 -0.04 3.06 2.55 6fabL1 PHE 139 HD2 -0.01 0.12 -0.38 -0.04 7.28 6.97 6fabL1 PHE 139 HE2 0.09 0.13 -0.17 -0.04 7.38 7.38 6fabL1 PHE 139 HZ 0.15 0.01 -0.21 -0.04 7.32 7.23 6fabL1 TYR 140 H 0.38 0.12 0.25 -0.55 8.29 8.49 6fabL1 TYR 140 HA 0.30 0.06 0.14 -0.75 4.56 4.32 6fabL1 TYR 140 HB2 0.12 0.04 -0.10 -0.04 3.06 3.08 6fabL1 TYR 140 HB3 0.14 0.06 0.03 -0.04 2.98 3.17 6fabL1 TYR 140 HD2 0.15 0.09 -0.21 -0.04 7.15 7.14 6fabL1 TYR 140 HE2 0.14 0.06 0.00 -0.04 6.85 7.02 6fabL1 PRO 141 HA -1.19 0.09 0.31 -0.51 4.44 3.14 6fabL1 PRO 141 HB2 -0.20 -0.07 0.11 -0.04 2.28 2.07 6fabL1 PRO 141 HB3 -0.34 0.06 0.12 -0.04 2.02 1.82 6fabL1 PRO 141 HG2 -0.13 0.05 0.10 -0.04 2.03 2.01 6fabL1 PRO 141 HG3 -0.08 0.05 0.13 -0.04 2.03 2.08 6fabL1 PRO 141 HD2 0.05 0.23 0.57 -0.04 3.68 4.49 6fabL1 PRO 141 HD3 0.11 0.07 0.12 -0.04 3.65 3.91 6fabL1 LYS 142 H -0.35 0.14 0.07 -0.55 8.42 7.72 6fabL1 LYS 142 HA -0.07 0.11 0.34 -0.75 4.32 3.95 6fabL1 LYS 142 HB2 -1.19 0.02 0.07 -0.04 1.87 0.73 6fabL1 LYS 142 HB3 -0.40 -0.03 0.01 -0.04 1.79 1.33 6fabL1 LYS 142 HG2 -0.40 0.00 -0.08 -0.04 1.46 0.94 6fabL1 LYS 142 HG3 -0.87 0.02 0.03 -0.04 1.46 0.59 6fabL1 LYS 142 HD2 -0.67 0.01 -0.02 -0.04 1.69 0.97 6fabL1 LYS 142 HD3 -0.44 -0.02 -0.07 -0.04 1.68 1.11 6fabL1 LYS 142 HE2 -0.53 -0.01 -0.04 -0.04 2.99 2.37 6fabL1 LYS 142 HE3 -1.15 -0.02 -0.03 -0.04 2.99 1.75 6fabL1 ASP 143 H -0.02 -0.03 -0.30 -0.55 8.40 7.50 6fabL1 ASP 143 HA 0.05 0.06 0.48 -0.75 4.63 4.46 6fabL1 ASP 143 HB2 -0.03 0.03 0.05 -0.04 2.71 2.71 6fabL1 ASP 143 HB3 -0.04 -0.09 0.08 -0.04 2.70 2.61 6fabL1 ILE 144 H 0.24 0.33 0.26 -0.55 8.25 8.53 6fabL1 ILE 144 HA 0.13 0.17 0.52 -0.75 4.18 4.25 6fabL1 ILE 144 HB -0.24 0.09 -0.22 -0.04 1.89 1.48 6fabL1 ILE 144 HG12 -0.18 -0.02 -0.22 -0.04 1.49 1.03 6fabL1 ILE 144 HG13 -0.10 0.10 -0.08 -0.04 1.21 1.09 6fabL1 ILE 144 HG23 0.12 0.00 -0.19 -0.04 0.93 0.82 6fabL1 ILE 144 HD13 -0.74 -0.02 -0.17 -0.04 0.88 -0.09 6fabL1 ASN 145 H 0.01 0.51 0.27 -0.55 8.53 8.77 6fabL1 ASN 145 HA 0.07 0.11 0.84 -0.75 4.76 5.03 6fabL1 ASN 145 HB2 0.03 0.00 -0.07 -0.04 2.88 2.81 6fabL1 ASN 145 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 6fabL1 ASN 145 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 6fabL1 ASN 145 HD22 0.05 0.01 0.05 -0.04 7.74 7.80 6fabL1 VAL 146 H 0.03 0.25 0.15 -0.55 8.24 8.12 6fabL1 VAL 146 HA -0.13 0.36 0.96 -0.75 4.13 4.57 6fabL1 VAL 146 HB -0.03 -0.03 0.00 -0.04 2.12 2.03 6fabL1 VAL 146 HG13 -0.24 -0.02 -0.25 -0.04 0.97 0.43 6fabL1 VAL 146 HG23 -0.14 -0.02 -0.35 -0.04 0.95 0.40 6fabL1 LYS 147 H -0.18 0.65 0.35 -0.55 8.42 8.69 6fabL1 LYS 147 HA 0.02 0.13 0.74 -0.75 4.32 4.46 6fabL1 LYS 147 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 6fabL1 LYS 147 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 6fabL1 LYS 147 HG2 -0.09 -0.01 -0.02 -0.04 1.46 1.29 6fabL1 LYS 147 HG3 -0.04 0.00 -0.14 -0.04 1.46 1.25 6fabL1 LYS 147 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.48 6fabL1 LYS 147 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.49 6fabL1 LYS 147 HE2 -0.02 -0.06 -0.27 -0.04 2.99 2.59 6fabL1 LYS 147 HE3 -0.06 -0.14 -0.38 -0.04 2.99 2.36 6fabL1 TRP 148 H 0.18 0.11 0.19 -0.55 7.97 7.91 6fabL1 TRP 148 HA -0.01 0.30 0.83 -0.75 4.62 4.99 6fabL1 TRP 148 HB2 0.00 0.05 0.14 -0.04 3.23 3.38 6fabL1 TRP 148 HB3 0.01 0.04 -0.05 -0.04 3.23 3.20 6fabL1 TRP 148 HD1 -0.00 0.00 -0.16 -0.04 7.22 7.02 6fabL1 TRP 148 HE1 -0.02 -0.06 -0.27 -0.04 10.20 9.81 6fabL1 TRP 148 HE3 0.08 0.01 -0.11 -0.04 7.59 7.54 6fabL1 TRP 148 HZ2 -0.03 0.08 -0.27 -0.04 7.44 7.18 6fabL1 TRP 148 HZ3 0.13 -0.04 -0.28 -0.04 7.13 6.91 6fabL1 TRP 148 HH2 0.04 -0.03 -0.49 -0.04 7.19 6.67 6fabL1 LYS 149 H 0.12 0.54 0.27 -0.55 8.42 8.80 6fabL1 LYS 149 HA 0.03 0.57 0.74 -0.75 4.32 4.90 6fabL1 LYS 149 HB2 -0.04 -0.04 -0.05 -0.04 1.87 1.70 6fabL1 LYS 149 HB3 -0.05 -0.20 -0.14 -0.04 1.79 1.36 6fabL1 LYS 149 HG2 -0.02 0.06 -0.16 -0.04 1.46 1.30 6fabL1 LYS 149 HG3 -0.01 0.08 -0.21 -0.04 1.46 1.28 6fabL1 LYS 149 HD2 -0.05 -0.03 -0.21 -0.04 1.69 1.36 6fabL1 LYS 149 HD3 -0.04 -0.04 -0.16 -0.04 1.68 1.40 6fabL1 LYS 149 HE2 -0.03 0.03 -0.11 -0.04 2.99 2.84 6fabL1 LYS 149 HE3 -0.02 -0.00 -0.14 -0.04 2.99 2.78 6fabL1 ILE 150 H -0.06 0.32 -0.12 -0.55 8.25 7.84 6fabL1 ILE 150 HA -0.30 0.32 0.97 -0.75 4.18 4.41 6fabL1 ILE 150 HB -0.24 -0.02 0.02 -0.04 1.89 1.61 6fabL1 ILE 150 HG12 -0.13 0.03 -0.05 -0.04 1.49 1.31 6fabL1 ILE 150 HG13 0.04 -0.08 -0.42 -0.04 1.21 0.70 6fabL1 ILE 150 HG23 -0.60 0.03 -0.14 -0.04 0.93 0.19 6fabL1 ILE 150 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 6fabL1 ASP 151 H -0.25 0.47 0.15 -0.55 8.40 8.22 6fabL1 ASP 151 HA -0.10 -0.02 0.31 -0.75 4.63 4.06 6fabL1 ASP 151 HB2 -0.03 0.11 -0.11 -0.04 2.71 2.63 6fabL1 ASP 151 HB3 -0.02 0.06 0.26 -0.04 2.70 2.96 6fabL1 GLY 152 H -0.09 0.04 -0.36 -0.55 8.43 7.47 6fabL1 GLY 152 HA2 -0.05 -0.00 0.22 -0.51 4.01 3.67 6fabL1 GLY 152 HA3 -0.04 0.16 0.63 -0.51 4.01 4.25 6fabL1 SER 153 H -0.06 0.32 -0.32 -0.55 8.46 7.85 6fabL1 SER 153 HA -0.02 0.19 0.67 -0.75 4.49 4.58 6fabL1 SER 153 HB2 -0.02 -0.17 0.24 -0.04 3.95 3.96 6fabL1 SER 153 HB3 -0.02 0.10 -0.02 -0.04 3.93 3.95 6fabL1 GLU 154 H -0.02 0.14 0.11 -0.55 8.60 8.29 6fabL1 GLU 154 HA 0.02 -0.05 -0.05 -0.75 4.29 3.46 6fabL1 GLU 154 HB2 0.02 -0.23 -0.17 -0.04 2.09 1.68 6fabL1 GLU 154 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 6fabL1 GLU 154 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 6fabL1 GLU 154 HG3 -0.00 0.09 -0.05 -0.04 2.34 2.34 6fabL1 ARG 155 H 0.05 0.09 0.10 -0.55 8.46 8.15 6fabL1 ARG 155 HA 0.22 0.08 0.33 -0.75 4.34 4.21 6fabL1 ARG 155 HB2 0.08 0.08 0.26 -0.04 1.90 2.27 6fabL1 ARG 155 HB3 0.08 -0.04 0.25 -0.04 1.80 2.05 6fabL1 ARG 155 HG2 0.14 -0.40 0.28 -0.04 1.67 1.65 6fabL1 ARG 155 HG3 0.09 0.07 0.15 -0.04 1.67 1.94 6fabL1 ARG 155 HD2 0.14 0.04 -0.14 -0.04 3.22 3.21 6fabL1 ARG 155 HD3 0.35 -0.03 -0.05 -0.04 3.22 3.45 6fabL1 GLN 156 H 0.04 -0.04 -0.21 -0.55 8.47 7.72 6fabL1 GLN 156 HA 0.07 0.06 -0.40 -0.75 4.36 3.34 6fabL1 GLN 156 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 6fabL1 GLN 156 HB3 0.04 0.04 -0.00 -0.04 2.02 2.05 6fabL1 GLN 156 HG2 0.05 -0.13 0.16 -0.04 2.40 2.44 6fabL1 GLN 156 HG3 0.03 0.00 0.07 -0.04 2.39 2.45 6fabL1 GLN 156 HE21 0.02 0.03 0.02 -0.04 6.97 7.01 6fabL1 GLN 156 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 6fabL1 ASN 157 H 0.01 0.07 0.19 -0.55 8.53 8.25 6fabL1 ASN 157 HA 0.00 0.04 0.51 -0.75 4.76 4.56 6fabL1 ASN 157 HB2 -0.00 0.01 0.18 -0.04 2.88 3.03 6fabL1 ASN 157 HB3 -0.01 0.04 0.08 -0.04 2.79 2.85 6fabL1 ASN 157 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 6fabL1 ASN 157 HD22 0.01 0.01 0.06 -0.04 7.74 7.77 6fabL1 GLY 158 H -0.01 0.10 0.23 -0.55 8.43 8.20 6fabL1 GLY 158 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 6fabL1 GLY 158 HA3 -0.07 0.18 0.53 -0.51 4.01 4.14 6fabL1 VAL 159 H -0.03 0.18 -0.03 -0.55 8.24 7.81 6fabL1 VAL 159 HA -0.16 0.32 0.74 -0.75 4.13 4.27 6fabL1 VAL 159 HB 0.06 0.02 0.07 -0.04 2.12 2.22 6fabL1 VAL 159 HG13 0.19 -0.04 -0.21 -0.04 0.97 0.88 6fabL1 VAL 159 HG23 -0.10 -0.01 -0.23 -0.04 0.95 0.58 6fabL1 LEU 160 H -0.04 0.65 0.40 -0.55 8.37 8.83 6fabL1 LEU 160 HA 0.04 0.16 0.99 -0.75 4.35 4.79 6fabL1 LEU 160 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 6fabL1 LEU 160 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 6fabL1 LEU 160 HG -0.03 0.04 -0.10 -0.04 1.64 1.52 6fabL1 LEU 160 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 6fabL1 LEU 160 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 6fabL1 ASN 161 H 0.09 0.18 0.17 -0.55 8.53 8.42 6fabL1 ASN 161 HA -0.01 0.32 1.03 -0.75 4.76 5.34 6fabL1 ASN 161 HB2 0.21 -0.03 0.12 -0.04 2.88 3.14 6fabL1 ASN 161 HB3 -0.15 0.03 0.04 -0.04 2.79 2.66 6fabL1 ASN 161 HD21 0.14 0.02 -0.08 -0.04 7.03 7.06 6fabL1 ASN 161 HD22 0.18 0.01 -0.01 -0.04 7.74 7.87 6fabL1 SER 162 H -0.10 0.64 0.42 -0.55 8.46 8.87 6fabL1 SER 162 HA 0.22 0.11 0.74 -0.75 4.49 4.81 6fabL1 SER 162 HB2 0.07 0.04 -0.15 -0.04 3.95 3.87 6fabL1 SER 162 HB3 0.06 -0.08 0.07 -0.04 3.93 3.94 6fabL1 TRP 163 H 0.43 0.21 0.20 -0.55 7.97 8.26 6fabL1 TRP 163 HA 0.12 0.26 1.20 -0.75 4.62 5.44 6fabL1 TRP 163 HB2 0.07 -0.07 0.10 -0.04 3.23 3.29 6fabL1 TRP 163 HB3 0.10 0.19 -0.03 -0.04 3.23 3.44 6fabL1 TRP 163 HD1 0.07 0.00 0.06 -0.04 7.22 7.31 6fabL1 TRP 163 HE1 0.27 0.14 -0.02 -0.04 10.20 10.56 6fabL1 TRP 163 HE3 0.07 -0.06 -0.17 -0.04 7.59 7.39 6fabL1 TRP 163 HZ2 0.08 0.05 0.01 -0.04 7.44 7.54 6fabL1 TRP 163 HZ3 0.06 -0.01 -0.08 -0.04 7.13 7.06 6fabL1 TRP 163 HH2 0.05 0.01 -0.01 -0.04 7.19 7.20 6fabL1 THR 164 H 0.24 0.50 0.36 -0.55 8.28 8.83 6fabL1 THR 164 HA 0.15 0.11 0.93 -0.75 4.39 4.82 6fabL1 THR 164 HB 0.05 0.08 0.16 -0.04 4.32 4.57 6fabL1 THR 164 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 6fabL1 ASP 165 H 0.09 0.07 0.16 -0.55 8.40 8.18 6fabL1 ASP 165 HA 0.15 0.08 0.58 -0.75 4.63 4.68 6fabL1 ASP 165 HB2 0.06 -0.05 0.16 -0.04 2.71 2.83 6fabL1 ASP 165 HB3 0.02 0.10 -0.10 -0.04 2.70 2.68 6fabL1 GLN 166 H -0.03 0.09 0.12 -0.55 8.47 8.10 6fabL1 GLN 166 HA -0.81 0.23 0.31 -0.75 4.36 3.33 6fabL1 GLN 166 HB2 -0.45 -0.05 0.07 -0.04 2.15 1.67 6fabL1 GLN 166 HB3 -0.12 -0.06 0.09 -0.04 2.02 1.89 6fabL1 GLN 166 HG2 -0.16 0.12 -0.30 -0.04 2.40 2.02 6fabL1 GLN 166 HG3 -0.39 0.19 -0.28 -0.04 2.39 1.87 6fabL1 GLN 166 HE21 0.25 0.08 0.10 -0.04 6.97 7.36 6fabL1 GLN 166 HE22 0.14 0.52 0.17 -0.04 7.69 8.48 6fabL1 ASP 167 H -0.27 0.68 0.17 -0.55 8.40 8.43 6fabL1 ASP 167 HA -0.08 -0.02 0.23 -0.75 4.63 4.02 6fabL1 ASP 167 HB2 -0.10 0.06 0.03 -0.04 2.71 2.66 6fabL1 ASP 167 HB3 -0.09 -0.10 -0.06 -0.04 2.70 2.40 6fabL1 SER 168 H -0.04 0.06 0.18 -0.55 8.46 8.11 6fabL1 SER 168 HA -0.03 0.14 0.41 -0.75 4.49 4.25 6fabL1 SER 168 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 6fabL1 SER 168 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 6fabL1 LYS 169 H -0.04 -0.10 -0.21 -0.55 8.42 7.52 6fabL1 LYS 169 HA -0.02 0.09 0.53 -0.75 4.32 4.16 6fabL1 LYS 169 HB2 -0.03 -0.14 0.16 -0.04 1.87 1.82 6fabL1 LYS 169 HB3 -0.02 0.03 0.02 -0.04 1.79 1.77 6fabL1 LYS 169 HG2 -0.02 0.01 0.01 -0.04 1.46 1.43 6fabL1 LYS 169 HG3 -0.02 0.04 -0.02 -0.04 1.46 1.42 6fabL1 LYS 169 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 6fabL1 LYS 169 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.55 6fabL1 LYS 169 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 6fabL1 LYS 169 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 6fabL1 ASP 170 H -0.03 -0.08 0.04 -0.55 8.40 7.78 6fabL1 ASP 170 HA -0.03 0.14 0.50 -0.75 4.63 4.48 6fabL1 ASP 170 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 6fabL1 ASP 170 HB3 -0.02 0.00 0.06 -0.04 2.70 2.70 6fabL1 SER 171 H -0.06 0.11 -0.01 -0.55 8.46 7.95 6fabL1 SER 171 HA -0.09 0.56 1.00 -0.75 4.49 5.20 6fabL1 SER 171 HB2 -0.16 -0.06 0.05 -0.04 3.95 3.74 6fabL1 SER 171 HB3 -0.08 -0.01 0.09 -0.04 3.93 3.89 6fabL1 THR 172 H -0.08 0.02 -0.27 -0.55 8.28 7.40 6fabL1 THR 172 HA 0.11 0.25 0.47 -0.75 4.39 4.46 6fabL1 THR 172 HB 0.00 0.05 -0.10 -0.04 4.32 4.23 6fabL1 THR 172 HG23 0.05 -0.00 -0.23 -0.04 1.22 1.00 6fabL1 TYR 173 H -0.14 0.56 0.34 -0.55 8.29 8.50 6fabL1 TYR 173 HA -0.09 0.22 0.69 -0.75 4.56 4.62 6fabL1 TYR 173 HB2 -0.71 0.02 -0.04 -0.04 3.06 2.29 6fabL1 TYR 173 HB3 -0.08 0.06 0.08 -0.04 2.98 3.00 6fabL1 TYR 173 HD2 0.01 0.24 -0.07 -0.04 7.15 7.29 6fabL1 TYR 173 HE2 0.06 -0.03 -0.00 -0.04 6.85 6.84 6fabL1 SER 174 H 0.06 0.32 0.34 -0.55 8.46 8.64 6fabL1 SER 174 HA 0.04 0.25 0.92 -0.75 4.49 4.94 6fabL1 SER 174 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 6fabL1 SER 174 HB3 0.05 0.07 0.07 -0.04 3.93 4.07 6fabL1 MET 175 H 0.14 0.54 0.39 -0.55 8.47 9.00 6fabL1 MET 175 HA -0.24 0.33 1.13 -0.75 4.52 4.99 6fabL1 MET 175 HB2 -0.67 0.03 -0.19 -0.04 2.15 1.28 6fabL1 MET 175 HB3 -0.06 -0.04 0.02 -0.04 2.03 1.91 6fabL1 MET 175 HG2 -0.39 0.01 -0.23 -0.04 2.63 1.99 6fabL1 MET 175 HG3 -1.29 0.05 0.00 -0.04 2.56 1.28 6fabL1 MET 175 HE3 -0.40 0.03 -0.16 -0.04 2.10 1.53 6fabL1 SER 176 H -0.08 0.53 0.44 -0.55 8.46 8.81 6fabL1 SER 176 HA 0.08 0.34 0.95 -0.75 4.49 5.09 6fabL1 SER 176 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 6fabL1 SER 176 HB3 0.36 -0.04 0.12 -0.04 3.93 4.32 6fabL1 SER 177 H 0.04 0.68 0.38 -0.55 8.46 9.01 6fabL1 SER 177 HA 0.08 0.24 0.83 -0.75 4.49 4.88 6fabL1 SER 177 HB2 0.03 -0.02 -0.18 -0.04 3.95 3.75 6fabL1 SER 177 HB3 0.28 -0.02 0.03 -0.04 3.93 4.17 6fabL1 THR 178 H 0.03 0.46 0.27 -0.55 8.28 8.50 6fabL1 THR 178 HA -0.09 0.31 1.03 -0.75 4.39 4.88 6fabL1 THR 178 HB -0.06 -0.00 0.10 -0.04 4.32 4.32 6fabL1 THR 178 HG23 -0.12 -0.00 -0.21 -0.04 1.22 0.84 6fabL1 LEU 179 H -0.61 0.60 0.32 -0.55 8.37 8.13 6fabL1 LEU 179 HA -0.48 0.20 0.65 -0.75 4.35 3.97 6fabL1 LEU 179 HB2 -2.07 -0.04 0.04 -0.04 1.64 -0.46 6fabL1 LEU 179 HB3 -0.70 -0.12 0.10 -0.04 1.64 0.87 6fabL1 LEU 179 HG -0.76 0.02 -0.07 -0.04 1.64 0.79 6fabL1 LEU 179 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.54 6fabL1 LEU 179 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.57 6fabL1 THR 180 H -0.18 0.55 0.32 -0.55 8.28 8.42 6fabL1 THR 180 HA -0.16 0.18 1.14 -0.75 4.39 4.79 6fabL1 THR 180 HB -0.11 -0.04 0.00 -0.04 4.32 4.14 6fabL1 THR 180 HG23 -0.07 0.06 0.11 -0.04 1.22 1.28 6fabL1 LEU 181 H -0.10 0.63 0.33 -0.55 8.37 8.69 6fabL1 LEU 181 HA -0.02 0.15 0.75 -0.75 4.35 4.47 6fabL1 LEU 181 HB2 0.06 0.04 -0.07 -0.04 1.64 1.63 6fabL1 LEU 181 HB3 0.07 -0.10 0.11 -0.04 1.64 1.67 6fabL1 LEU 181 HG -0.05 -0.02 -0.37 -0.04 1.64 1.16 6fabL1 LEU 181 HD13 0.27 -0.01 -0.16 -0.04 0.93 0.99 6fabL1 LEU 181 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 6fabL1 THR 182 H 0.03 0.07 0.15 -0.55 8.28 7.98 6fabL1 THR 182 HA -0.00 0.28 0.87 -0.75 4.39 4.78 6fabL1 THR 182 HB 0.02 0.05 0.17 -0.04 4.32 4.51 6fabL1 THR 182 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 6fabL1 LYS 183 H 0.02 0.67 -0.04 -0.55 8.42 8.51 6fabL1 LYS 183 HA 0.10 0.06 0.15 -0.75 4.32 3.88 6fabL1 LYS 183 HB2 0.02 0.08 -0.12 -0.04 1.87 1.81 6fabL1 LYS 183 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 6fabL1 LYS 183 HG2 0.08 -0.04 -0.27 -0.04 1.46 1.19 6fabL1 LYS 183 HG3 0.09 -0.00 -0.02 -0.04 1.46 1.49 6fabL1 LYS 183 HD2 0.02 0.28 0.09 -0.04 1.69 2.04 6fabL1 LYS 183 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.59 6fabL1 LYS 183 HE2 0.03 0.01 -0.05 -0.04 2.99 2.95 6fabL1 LYS 183 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 6fabL1 ASP 184 H 0.05 0.09 -0.25 -0.55 8.40 7.74 6fabL1 ASP 184 HA 0.05 0.11 0.35 -0.75 4.63 4.38 6fabL1 ASP 184 HB2 0.03 0.05 0.06 -0.04 2.71 2.80 6fabL1 ASP 184 HB3 0.03 -0.06 0.08 -0.04 2.70 2.72 6fabL1 GLU 185 H 0.08 0.07 -0.21 -0.55 8.60 8.00 6fabL1 GLU 185 HA 0.09 0.10 0.40 -0.75 4.29 4.12 6fabL1 GLU 185 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 6fabL1 GLU 185 HB3 0.11 -0.01 0.15 -0.04 1.99 2.20 6fabL1 GLU 185 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 6fabL1 GLU 185 HG3 0.18 0.06 -0.16 -0.04 2.34 2.38 6fabL1 TYR 186 H 0.23 0.41 -0.24 -0.55 8.29 8.14 6fabL1 TYR 186 HA 0.22 0.00 0.34 -0.75 4.56 4.37 6fabL1 TYR 186 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 6fabL1 TYR 186 HB3 0.03 0.17 0.06 -0.04 2.98 3.20 6fabL1 TYR 186 HD2 -0.11 0.00 -0.08 -0.04 7.15 6.92 6fabL1 TYR 186 HE2 -0.34 -0.01 -0.07 -0.04 6.85 6.38 6fabL1 GLU 187 H 0.11 0.50 -0.20 -0.55 8.60 8.47 6fabL1 GLU 187 HA -0.15 0.13 0.61 -0.75 4.29 4.12 6fabL1 GLU 187 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 6fabL1 GLU 187 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.04 6fabL1 GLU 187 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 6fabL1 GLU 187 HG3 0.16 0.06 0.00 -0.04 2.34 2.52 6fabL1 ARG 188 H -0.05 0.43 -0.51 -0.55 8.46 7.78 6fabL1 ARG 188 HA -0.16 0.14 0.91 -0.75 4.34 4.48 6fabL1 ARG 188 HB2 -0.25 0.13 0.11 -0.04 1.90 1.85 6fabL1 ARG 188 HB3 -0.37 -0.09 0.12 -0.04 1.80 1.43 6fabL1 ARG 188 HG2 -0.08 -0.01 -0.04 -0.04 1.67 1.50 6fabL1 ARG 188 HG3 -0.05 0.17 -0.08 -0.04 1.67 1.67 6fabL1 ARG 188 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.07 6fabL1 ARG 188 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 6fabL1 HIS 189 H -0.07 0.43 -0.09 -0.55 8.41 8.14 6fabL1 HIS 189 HA -0.08 0.11 0.86 -0.75 4.63 4.76 6fabL1 HIS 189 HB2 -0.05 0.12 0.00 -0.04 3.26 3.30 6fabL1 HIS 189 HB3 -0.24 -0.15 0.02 -0.04 3.20 2.79 6fabL1 HIS 189 HD2 -0.07 -0.04 -0.04 -0.04 6.97 6.78 6fabL1 HIS 189 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.60 6fabL1 ASN 190 H -0.06 0.04 0.17 -0.55 8.53 8.14 6fabL1 ASN 190 HA -0.02 0.20 0.96 -0.75 4.76 5.14 6fabL1 ASN 190 HB2 -0.05 -0.04 0.19 -0.04 2.88 2.93 6fabL1 ASN 190 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 6fabL1 ASN 190 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 6fabL1 ASN 190 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 6fabL1 SER 191 H -0.18 0.02 0.23 -0.55 8.46 7.99 6fabL1 SER 191 HA -0.20 0.41 1.39 -0.75 4.49 5.34 6fabL1 SER 191 HB2 -0.17 -0.01 -0.20 -0.04 3.95 3.53 6fabL1 SER 191 HB3 -0.12 0.06 0.00 -0.04 3.93 3.83 6fabL1 TYR 192 H -0.36 0.54 0.37 -0.55 8.29 8.29 6fabL1 TYR 192 HA -0.05 0.19 0.94 -0.75 4.56 4.90 6fabL1 TYR 192 HB2 -1.03 -0.02 0.07 -0.04 3.06 2.04 6fabL1 TYR 192 HB3 0.10 0.02 -0.09 -0.04 2.98 2.97 6fabL1 TYR 192 HD2 -0.19 0.03 -0.14 -0.04 7.15 6.80 6fabL1 TYR 192 HE2 -0.04 0.06 -0.18 -0.04 6.85 6.65 6fabL1 THR 193 H 0.09 0.54 0.34 -0.55 8.28 8.69 6fabL1 THR 193 HA -0.08 0.30 1.17 -0.75 4.39 5.03 6fabL1 THR 193 HB -0.08 -0.04 0.02 -0.04 4.32 4.18 6fabL1 THR 193 HG23 -0.11 0.01 -0.28 -0.04 1.22 0.80 6fabL1 CYS 194 H -0.22 0.71 0.36 -0.55 8.50 8.80 6fabL1 CYS 194 HA -1.04 0.11 0.72 -0.75 4.58 3.61 6fabL1 CYS 194 HB2 -0.52 -0.01 -0.00 -0.04 2.97 2.39 6fabL1 CYS 194 HB3 -0.27 -0.03 0.14 -0.04 2.97 2.77 6fabL1 GLU 195 H -0.40 0.71 0.28 -0.55 8.60 8.64 6fabL1 GLU 195 HA -0.16 0.31 1.02 -0.75 4.29 4.71 6fabL1 GLU 195 HB2 -0.14 -0.06 -0.23 -0.04 2.09 1.62 6fabL1 GLU 195 HB3 -0.15 0.03 0.07 -0.04 1.99 1.90 6fabL1 GLU 195 HG2 -0.09 -0.00 -0.38 -0.04 2.34 1.83 6fabL1 GLU 195 HG3 -0.08 0.03 -0.19 -0.04 2.34 2.06 6fabL1 ALA 196 H -0.12 0.68 0.27 -0.55 8.40 8.69 6fabL1 ALA 196 HA -0.12 0.37 0.84 -0.75 4.34 4.68 6fabL1 ALA 196 HB3 -0.15 -0.02 -0.03 -0.04 1.41 1.17 6fabL1 THR 197 H -0.05 0.57 0.32 -0.55 8.28 8.58 6fabL1 THR 197 HA -0.01 0.15 0.74 -0.75 4.39 4.51 6fabL1 THR 197 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 6fabL1 THR 197 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 6fabL1 HIS 198 H 0.06 0.38 0.12 -0.55 8.41 8.42 6fabL1 HIS 198 HA -0.05 0.19 0.74 -0.75 4.63 4.76 6fabL1 HIS 198 HB2 -0.14 -0.03 -0.19 -0.04 3.26 2.86 6fabL1 HIS 198 HB3 -0.05 -0.01 -0.09 -0.04 3.20 3.00 6fabL1 HIS 198 HD2 -0.08 0.17 0.23 -0.04 6.97 7.24 6fabL1 HIS 198 HE1 0.15 0.13 -0.39 -0.04 7.75 7.59 6fabL1 LYS 199 H -0.52 0.26 -0.01 -0.55 8.42 7.60 6fabL1 LYS 199 HA -0.10 0.08 0.54 -0.75 4.32 4.09 6fabL1 LYS 199 HB2 -0.24 0.01 0.19 -0.04 1.87 1.79 6fabL1 LYS 199 HB3 -0.14 0.02 0.20 -0.04 1.79 1.83 6fabL1 LYS 199 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.36 6fabL1 LYS 199 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 6fabL1 LYS 199 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 6fabL1 LYS 199 HD3 -0.05 0.04 -0.09 -0.04 1.68 1.55 6fabL1 LYS 199 HE2 -0.04 0.02 -0.14 -0.04 2.99 2.79 6fabL1 LYS 199 HE3 -0.09 -0.10 -0.22 -0.04 2.99 2.54 6fabL1 THR 200 H -0.02 0.03 0.31 -0.55 8.28 8.05 6fabL1 THR 200 HA 0.04 0.02 0.20 -0.75 4.39 3.90 6fabL1 THR 200 HB 0.25 0.04 -0.29 -0.04 4.32 4.28 6fabL1 THR 200 HG23 0.20 -0.02 -0.16 -0.04 1.22 1.20 6fabL1 SER 201 H 0.01 0.26 0.34 -0.55 8.46 8.53 6fabL1 SER 201 HA 0.02 0.05 0.65 -0.75 4.49 4.46 6fabL1 SER 201 HB2 0.03 0.09 -0.16 -0.04 3.95 3.88 6fabL1 SER 201 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 6fabL1 THR 202 H 0.00 0.11 0.17 -0.55 8.28 8.02 6fabL1 THR 202 HA -0.01 0.13 0.69 -0.75 4.39 4.44 6fabL1 THR 202 HB -0.01 0.02 0.07 -0.04 4.32 4.36 6fabL1 THR 202 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 6fabL1 SER 203 H -0.00 -0.00 0.05 -0.55 8.46 7.96 6fabL1 SER 203 HA -0.01 0.13 0.62 -0.75 4.49 4.46 6fabL1 SER 203 HB2 -0.01 0.18 0.01 -0.04 3.95 4.09 6fabL1 SER 203 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 6fabL1 PRO 204 HA -0.03 0.18 0.58 -0.51 4.44 4.67 6fabL1 PRO 204 HB2 -0.05 -0.06 -0.20 -0.04 2.28 1.93 6fabL1 PRO 204 HB3 -0.05 0.06 -0.13 -0.04 2.02 1.86 6fabL1 PRO 204 HG2 -0.03 -0.01 -0.03 -0.04 2.03 1.92 6fabL1 PRO 204 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.99 6fabL1 PRO 204 HD2 -0.02 0.04 0.15 -0.04 3.68 3.81 6fabL1 PRO 204 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 6fabL1 ILE 205 H -0.05 0.56 0.30 -0.55 8.25 8.51 6fabL1 ILE 205 HA -0.03 0.09 0.80 -0.75 4.18 4.28 6fabL1 ILE 205 HB -0.02 0.05 0.05 -0.04 1.89 1.93 6fabL1 ILE 205 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 6fabL1 ILE 205 HG13 -0.07 -0.08 -0.16 -0.04 1.21 0.86 6fabL1 ILE 205 HG23 -0.04 0.02 0.04 -0.04 0.93 0.91 6fabL1 ILE 205 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81 6fabL1 VAL 206 H -0.04 0.21 0.13 -0.55 8.24 7.98 6fabL1 VAL 206 HA -0.10 0.34 0.95 -0.75 4.13 4.57 6fabL1 VAL 206 HB -0.06 -0.01 -0.27 -0.04 2.12 1.75 6fabL1 VAL 206 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.87 6fabL1 VAL 206 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.73 6fabL1 LYS 207 H -0.10 0.61 0.34 -0.55 8.42 8.71 6fabL1 LYS 207 HA -0.03 0.13 0.64 -0.75 4.32 4.31 6fabL1 LYS 207 HB2 -0.08 -0.03 -0.00 -0.04 1.87 1.72 6fabL1 LYS 207 HB3 -0.02 -0.02 -0.08 -0.04 1.79 1.62 6fabL1 LYS 207 HG2 -0.04 0.01 -0.38 -0.04 1.46 1.00 6fabL1 LYS 207 HG3 -0.03 -0.01 -0.33 -0.04 1.46 1.05 6fabL1 LYS 207 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.67 6fabL1 LYS 207 HD3 -0.02 0.04 0.27 -0.04 1.68 1.93 6fabL1 LYS 207 HE2 -0.01 -0.04 0.10 -0.04 2.99 3.00 6fabL1 LYS 207 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 6fabL1 SER 208 H 0.02 0.40 0.26 -0.55 8.46 8.59 6fabL1 SER 208 HA -0.02 0.33 1.19 -0.75 4.49 5.24 6fabL1 SER 208 HB2 -0.02 -0.03 -0.26 -0.04 3.95 3.60 6fabL1 SER 208 HB3 -0.07 0.02 -0.03 -0.04 3.93 3.80 6fabL1 PHE 209 H -0.25 0.51 0.40 -0.55 8.34 8.44 6fabL1 PHE 209 HA 0.04 0.10 0.58 -0.75 4.62 4.58 6fabL1 PHE 209 HB2 0.06 0.09 0.09 -0.04 3.15 3.35 6fabL1 PHE 209 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 6fabL1 PHE 209 HD2 0.12 0.06 -0.42 -0.04 7.28 6.99 6fabL1 PHE 209 HE2 0.20 0.01 -0.18 -0.04 7.38 7.37 6fabL1 PHE 209 HZ -0.11 0.01 -0.06 -0.04 7.32 7.11 6fabL1 ASN 210 H 0.19 0.22 0.19 -0.55 8.53 8.58 6fabL1 ASN 210 HA 0.01 0.30 0.81 -0.75 4.76 5.13 6fabL1 ASN 210 HB2 0.01 0.01 -0.02 -0.04 2.88 2.84 6fabL1 ASN 210 HB3 0.07 0.01 0.12 -0.04 2.79 2.95 6fabL1 ASN 210 HD21 0.01 0.03 -0.05 -0.04 7.03 6.97 6fabL1 ASN 210 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 6fabL1 ARG 211 H 0.12 0.63 0.29 -0.55 8.46 8.95 6fabL1 ARG 211 HA 0.38 0.06 0.31 -0.75 4.34 4.34 6fabL1 ARG 211 HB2 0.06 0.03 0.24 -0.04 1.90 2.19 6fabL1 ARG 211 HB3 0.05 -0.02 -0.15 -0.04 1.80 1.64 6fabL1 ARG 211 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 6fabL1 ARG 211 HG3 0.21 -0.01 0.02 -0.04 1.67 1.85 6fabL1 ARG 211 HD2 -0.82 0.06 -0.02 -0.04 3.22 2.40 6fabL1 ARG 211 HD3 -0.10 0.43 0.20 -0.04 3.22 3.71 6fabL1 ASN 212 H 0.07 0.06 -0.20 -0.55 8.53 7.92 6fabL1 ASN 212 HA 0.07 0.34 1.19 -0.75 4.76 5.60 6fabL1 ASN 212 HB2 0.03 0.00 0.02 -0.04 2.88 2.89 6fabL1 ASN 212 HB3 0.03 0.00 0.19 -0.04 2.79 2.97 6fabL1 ASN 212 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 6fabL1 ASN 212 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 6fabL1 GLU 213 H 0.10 0.42 -0.42 -0.55 8.60 8.15 6fabL1 GLU 213 HA 0.04 0.15 0.73 -0.75 4.29 4.45 6fabL1 GLU 213 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 6fabL1 GLU 213 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 6fabL1 GLU 213 HG2 0.11 0.07 0.12 -0.04 2.34 2.60 6fabL1 GLU 213 HG3 0.09 0.06 0.21 -0.04 2.34 2.67 6fabL1 CYS 214 H 0.04 0.26 -0.68 -0.55 8.50 7.57 6fabL1 CYS 214 HA 0.02 0.07 0.24 -0.75 4.58 4.16 6fabL1 CYS 214 HB2 0.08 0.02 -0.50 -0.04 2.97 2.53 6fabL1 CYS 214 HB3 0.05 0.03 0.02 -0.04 2.97 3.02