============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 32 0.840 3.842 34.237 6.003 -99.200 -91.000 TRP 35 1.040 1.608 21.041 3.550 -99.200 -91.000 TRP6 35 1.020 -0.513 20.098 3.442 -99.200 -91.000 TYR 36 0.840 3.465 21.443 11.758 -99.200 -91.000 TYR 49 0.840 10.963 26.112 6.727 -99.200 -91.000 TYR 50 0.840 8.519 30.549 6.487 -99.200 -91.000 HIS 55 0.900 12.692 20.832 9.840 -99.200 -91.000 PHE 62 1.000 7.084 13.243 2.586 -99.200 -91.000 TYR 71 0.840 -1.333 28.196 0.632 -99.200 -91.000 HIS 80 0.900 4.182 -0.004 4.662 -99.200 -91.000 TYR 86 0.840 1.363 13.153 5.419 -99.200 -91.000 PHE 87 1.000 -3.268 16.458 11.943 -99.200 -91.000 PHE 98 1.000 -1.707 22.950 14.063 -99.200 -91.000 PHE 118 1.000 -18.940 -15.078 18.544 -99.200 -91.000 PHE 135 1.000 -16.170 -10.657 17.715 -99.200 -91.000 PHE 139 1.000 -14.564 -4.827 7.161 -99.200 -91.000 TYR 140 0.840 -8.512 -1.917 1.293 -99.200 -91.000 TRP 148 1.040 -26.978 -5.663 15.159 -99.200 -91.000 TRP6 148 1.020 -26.556 -7.826 15.975 -99.200 -91.000 TRP 163 1.040 -15.523 0.810 11.019 -99.200 -91.000 TRP6 163 1.020 -17.799 1.386 10.863 -99.200 -91.000 TYR 173 0.840 -9.711 -0.179 7.084 -99.200 -91.000 TYR 186 0.840 -31.118 -13.960 24.316 -99.200 -91.000 HIS 189 0.900 -37.804 -9.854 20.524 -99.200 -91.000 TYR 192 0.840 -32.069 -12.031 19.292 -99.200 -91.000 HIS 198 0.900 -16.414 -4.898 2.111 -99.200 -91.000 PHE 209 1.000 -28.249 -15.943 18.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1faiL1 ASP 1 HA 0.00 0.02 0.17 -0.75 4.63 4.07 1faiL1 ASP 1 HB2 0.01 -0.03 0.01 -0.04 2.71 2.65 1faiL1 ASP 1 HB3 0.01 -0.01 -0.26 -0.04 2.70 2.39 1faiL1 ILE 2 H 0.00 0.16 0.03 -0.55 8.25 7.89 1faiL1 ILE 2 HA 0.01 0.13 0.75 -0.75 4.18 4.31 1faiL1 ILE 2 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 1faiL1 ILE 2 HG12 0.01 0.05 -0.06 -0.04 1.49 1.45 1faiL1 ILE 2 HG13 -0.00 0.10 0.00 -0.04 1.21 1.26 1faiL1 ILE 2 HG23 0.02 -0.06 -0.05 -0.04 0.93 0.79 1faiL1 ILE 2 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1faiL1 GLN 3 H 0.02 0.17 0.18 -0.55 8.47 8.30 1faiL1 GLN 3 HA 0.02 0.16 0.80 -0.75 4.36 4.59 1faiL1 GLN 3 HB2 0.02 -0.04 0.17 -0.04 2.15 2.26 1faiL1 GLN 3 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 1faiL1 GLN 3 HG2 0.02 0.03 0.10 -0.04 2.40 2.51 1faiL1 GLN 3 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1faiL1 GLN 3 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.91 1faiL1 GLN 3 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1faiL1 MET 4 H 0.03 0.26 0.12 -0.55 8.47 8.34 1faiL1 MET 4 HA 0.03 0.19 0.74 -0.75 4.52 4.72 1faiL1 MET 4 HB2 0.03 0.11 -0.21 -0.04 2.15 2.04 1faiL1 MET 4 HB3 -0.00 -0.05 -0.24 -0.04 2.03 1.69 1faiL1 MET 4 HG2 -0.01 0.10 -0.13 -0.04 2.63 2.55 1faiL1 MET 4 HG3 -0.05 -0.05 -0.21 -0.04 2.56 2.21 1faiL1 MET 4 HE3 -0.13 0.02 -0.32 -0.04 2.10 1.62 1faiL1 THR 5 H 0.05 0.54 0.15 -0.55 8.28 8.47 1faiL1 THR 5 HA 0.05 0.19 0.86 -0.75 4.39 4.74 1faiL1 THR 5 HB 0.05 -0.03 0.23 -0.04 4.32 4.53 1faiL1 THR 5 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 1faiL1 GLN 6 H 0.07 0.10 0.14 -0.55 8.47 8.24 1faiL1 GLN 6 HA 0.11 0.19 0.92 -0.75 4.36 4.83 1faiL1 GLN 6 HB2 0.08 0.02 0.21 -0.04 2.15 2.42 1faiL1 GLN 6 HB3 0.11 0.16 0.01 -0.04 2.02 2.26 1faiL1 GLN 6 HG2 0.11 0.04 -0.08 -0.04 2.40 2.43 1faiL1 GLN 6 HG3 0.10 -0.18 0.09 -0.04 2.39 2.36 1faiL1 GLN 6 HE21 0.24 0.44 0.00 -0.04 6.97 7.61 1faiL1 GLN 6 HE22 0.19 0.07 -0.14 -0.04 7.69 7.76 1faiL1 THR 7 H 0.08 0.35 0.22 -0.55 8.28 8.38 1faiL1 THR 7 HA 0.04 0.04 0.33 -0.75 4.39 4.05 1faiL1 THR 7 HB 0.05 -0.02 0.10 -0.04 4.32 4.41 1faiL1 THR 7 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1faiL1 THR 8 H 0.06 0.07 -0.12 -0.55 8.28 7.75 1faiL1 THR 8 HA 0.02 0.13 0.71 -0.75 4.39 4.49 1faiL1 THR 8 HB 0.04 -0.02 -0.01 -0.04 4.32 4.29 1faiL1 THR 8 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 1faiL1 SER 9 H 0.01 0.13 0.20 -0.55 8.46 8.26 1faiL1 SER 9 HA 0.01 0.27 0.41 -0.75 4.49 4.43 1faiL1 SER 9 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 1faiL1 SER 9 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.99 1faiL1 SER 10 H -0.00 0.16 0.08 -0.55 8.46 8.15 1faiL1 SER 10 HA 0.01 0.06 0.74 -0.75 4.49 4.55 1faiL1 SER 10 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.89 1faiL1 SER 10 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 1faiL1 LEU 11 H 0.04 0.89 0.21 -0.55 8.37 8.96 1faiL1 LEU 11 HA 0.02 0.15 1.10 -0.75 4.35 4.87 1faiL1 LEU 11 HB2 0.02 -0.04 -0.19 -0.04 1.64 1.39 1faiL1 LEU 11 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 1faiL1 LEU 11 HG 0.02 0.06 -0.27 -0.04 1.64 1.40 1faiL1 LEU 11 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1faiL1 LEU 11 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1faiL1 SER 12 H 0.04 0.17 0.16 -0.55 8.46 8.29 1faiL1 SER 12 HA 0.09 0.13 0.93 -0.75 4.49 4.89 1faiL1 SER 12 HB2 0.15 0.01 -0.17 -0.04 3.95 3.90 1faiL1 SER 12 HB3 0.11 -0.01 -0.03 -0.04 3.93 3.96 1faiL1 ALA 13 H 0.09 0.47 0.14 -0.55 8.40 8.55 1faiL1 ALA 13 HA 0.04 0.13 0.99 -0.75 4.34 4.75 1faiL1 ALA 13 HB3 0.02 0.04 -0.16 -0.04 1.41 1.27 1faiL1 SER 14 H 0.02 0.11 0.18 -0.55 8.46 8.22 1faiL1 SER 14 HA 0.00 0.12 0.54 -0.75 4.49 4.40 1faiL1 SER 14 HB2 -0.01 0.13 -0.02 -0.04 3.95 4.02 1faiL1 SER 14 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1faiL1 LEU 15 H -0.02 0.08 0.14 -0.55 8.37 8.03 1faiL1 LEU 15 HA 0.01 0.13 0.32 -0.75 4.35 4.05 1faiL1 LEU 15 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 1faiL1 LEU 15 HB3 -0.02 0.00 0.18 -0.04 1.64 1.76 1faiL1 LEU 15 HG -0.06 0.01 0.07 -0.04 1.64 1.62 1faiL1 LEU 15 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1faiL1 LEU 15 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1faiL1 GLY 16 H -0.02 0.52 0.21 -0.55 8.43 8.60 1faiL1 GLY 16 HA2 -0.03 0.00 0.26 -0.51 4.01 3.73 1faiL1 GLY 16 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 1faiL1 ASP 17 H -0.02 0.35 -0.43 -0.55 8.40 7.75 1faiL1 ASP 17 HA -0.03 0.15 0.84 -0.75 4.63 4.84 1faiL1 ASP 17 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.64 1faiL1 ASP 17 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.70 1faiL1 ARG 18 H -0.04 0.17 0.17 -0.55 8.46 8.21 1faiL1 ARG 18 HA -0.08 0.41 1.05 -0.75 4.34 4.97 1faiL1 ARG 18 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.86 1faiL1 ARG 18 HB3 -0.04 -0.02 0.20 -0.04 1.80 1.89 1faiL1 ARG 18 HG2 -0.06 -0.02 -0.22 -0.04 1.67 1.33 1faiL1 ARG 18 HG3 -0.08 0.08 -0.10 -0.04 1.67 1.52 1faiL1 ARG 18 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1faiL1 ARG 18 HD3 -0.05 0.01 -0.08 -0.04 3.22 3.07 1faiL1 VAL 19 H -0.10 0.56 0.20 -0.55 8.24 8.35 1faiL1 VAL 19 HA -0.06 0.17 0.91 -0.75 4.13 4.40 1faiL1 VAL 19 HB -0.10 -0.01 -0.14 -0.04 2.12 1.83 1faiL1 VAL 19 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.77 1faiL1 VAL 19 HG23 -0.11 -0.01 0.00 -0.04 0.95 0.79 1faiL1 THR 20 H -0.07 0.21 0.03 -0.55 8.28 7.90 1faiL1 THR 20 HA -0.14 0.44 1.03 -0.75 4.39 4.97 1faiL1 THR 20 HB -0.04 -0.02 -0.01 -0.04 4.32 4.20 1faiL1 THR 20 HG23 -0.07 0.00 -0.14 -0.04 1.22 0.97 1faiL1 ILE 21 H -0.23 0.41 0.14 -0.55 8.25 8.02 1faiL1 ILE 21 HA -0.02 0.08 0.69 -0.75 4.18 4.17 1faiL1 ILE 21 HB -0.43 -0.05 0.07 -0.04 1.89 1.44 1faiL1 ILE 21 HG12 -0.09 0.05 -0.03 -0.04 1.49 1.38 1faiL1 ILE 21 HG13 -0.16 -0.05 -0.12 -0.04 1.21 0.83 1faiL1 ILE 21 HG23 0.19 0.00 -0.06 -0.04 0.93 1.02 1faiL1 ILE 21 HD13 -0.62 0.02 -0.11 -0.04 0.88 0.12 1faiL1 SER 22 H 0.13 0.16 0.15 -0.55 8.46 8.36 1faiL1 SER 22 HA 0.26 0.15 1.15 -0.75 4.49 5.30 1faiL1 SER 22 HB2 0.10 -0.00 -0.09 -0.04 3.95 3.92 1faiL1 SER 22 HB3 0.07 0.08 -0.14 -0.04 3.93 3.90 1faiL1 CYS 23 H 0.35 0.68 0.30 -0.55 8.50 9.28 1faiL1 CYS 23 HA 0.15 0.19 0.88 -0.75 4.58 5.05 1faiL1 CYS 23 HB2 0.14 -0.03 -0.25 -0.04 2.97 2.79 1faiL1 CYS 23 HB3 0.21 0.01 -0.04 -0.04 2.97 3.12 1faiL1 ARG 24 H 0.09 0.39 0.22 -0.55 8.46 8.61 1faiL1 ARG 24 HA 0.13 0.39 1.39 -0.75 4.34 5.50 1faiL1 ARG 24 HB2 0.06 -0.05 0.22 -0.04 1.90 2.09 1faiL1 ARG 24 HB3 0.06 0.06 0.07 -0.04 1.80 1.94 1faiL1 ARG 24 HG2 0.07 -0.00 -0.12 -0.04 1.67 1.57 1faiL1 ARG 24 HG3 0.07 0.05 0.10 -0.04 1.67 1.85 1faiL1 ARG 24 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1faiL1 ARG 24 HD3 0.04 -0.00 0.05 -0.04 3.22 3.26 1faiL1 ALA 25 H 0.17 0.28 0.17 -0.55 8.40 8.47 1faiL1 ALA 25 HA 0.05 0.11 0.79 -0.75 4.34 4.53 1faiL1 ALA 25 HB3 0.08 -0.04 0.10 -0.04 1.41 1.51 1faiL1 SER 26 H 0.03 0.05 0.14 -0.55 8.46 8.14 1faiL1 SER 26 HA 0.03 0.16 0.75 -0.75 4.49 4.69 1faiL1 SER 26 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1faiL1 SER 26 HB3 0.03 0.10 0.20 -0.04 3.93 4.21 1faiL1 GLN 27 H 0.03 -0.03 0.04 -0.55 8.47 7.96 1faiL1 GLN 27 HA 0.03 0.14 0.66 -0.75 4.36 4.44 1faiL1 GLN 27 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1faiL1 GLN 27 HB3 0.03 -0.06 -0.05 -0.04 2.02 1.89 1faiL1 GLN 27 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 1faiL1 GLN 27 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 1faiL1 GLN 27 HE21 0.03 0.01 0.06 -0.04 6.97 7.03 1faiL1 GLN 27 HE22 0.03 -0.05 0.06 -0.04 7.69 7.68 1faiL1 ASP 28 H 0.04 0.15 0.03 -0.55 8.40 8.08 1faiL1 ASP 28 HA 0.08 0.06 0.37 -0.75 4.63 4.39 1faiL1 ASP 28 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1faiL1 ASP 28 HB3 0.04 0.04 0.17 -0.04 2.70 2.91 1faiL1 ILE 29 H 0.17 0.44 0.06 -0.55 8.25 8.37 1faiL1 ILE 29 HA 0.10 0.25 0.82 -0.75 4.18 4.60 1faiL1 ILE 29 HB 0.05 -0.12 0.18 -0.04 1.89 1.96 1faiL1 ILE 29 HG12 0.09 0.04 0.01 -0.04 1.49 1.58 1faiL1 ILE 29 HG13 0.27 0.19 0.06 -0.04 1.21 1.70 1faiL1 ILE 29 HG23 0.05 0.11 -0.16 -0.04 0.93 0.88 1faiL1 ILE 29 HD13 -0.40 -0.06 -0.20 -0.04 0.88 0.18 1faiL1 SER 30 H 0.12 0.13 -0.39 -0.55 8.46 7.77 1faiL1 SER 30 HA 0.07 -0.05 0.26 -0.75 4.49 4.01 1faiL1 SER 30 HB2 0.25 0.06 -0.13 -0.04 3.95 4.10 1faiL1 SER 30 HB3 0.03 0.06 0.19 -0.04 3.93 4.16 1faiL1 ASN 31 H 0.21 0.03 -0.46 -0.55 8.53 7.76 1faiL1 ASN 31 HA 0.08 -0.04 0.10 -0.75 4.76 4.15 1faiL1 ASN 31 HB2 -0.17 0.31 0.04 -0.04 2.88 3.02 1faiL1 ASN 31 HB3 -0.04 0.03 0.10 -0.04 2.79 2.84 1faiL1 ASN 31 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1faiL1 ASN 31 HD22 -0.01 0.08 -0.26 -0.04 7.74 7.51 1faiL1 TYR 32 H 0.03 0.41 -0.16 -0.55 8.29 8.02 1faiL1 TYR 32 HA 0.12 0.13 0.64 -0.75 4.56 4.70 1faiL1 TYR 32 HB2 -0.03 0.14 0.09 -0.04 3.06 3.22 1faiL1 TYR 32 HB3 0.00 -0.13 0.01 -0.04 2.98 2.82 1faiL1 TYR 32 HD2 0.11 -0.02 -0.12 -0.04 7.15 7.07 1faiL1 TYR 32 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 1faiL1 LEU 33 H -0.09 0.26 -0.41 -0.55 8.37 7.58 1faiL1 LEU 33 HA -0.29 0.43 0.94 -0.75 4.35 4.68 1faiL1 LEU 33 HB2 -0.98 -0.04 -0.21 -0.04 1.64 0.37 1faiL1 LEU 33 HB3 -0.51 -0.05 -0.09 -0.04 1.64 0.95 1faiL1 LEU 33 HG -0.61 0.10 -0.25 -0.04 1.64 0.84 1faiL1 LEU 33 HD13 -0.46 -0.01 -0.25 -0.04 0.93 0.18 1faiL1 LEU 33 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 1faiL1 ASN 34 H -0.33 0.52 0.27 -0.55 8.53 8.44 1faiL1 ASN 34 HA -0.15 0.14 0.84 -0.75 4.76 4.84 1faiL1 ASN 34 HB2 -0.40 -0.02 -0.06 -0.04 2.88 2.36 1faiL1 ASN 34 HB3 -0.28 0.23 0.16 -0.04 2.79 2.85 1faiL1 ASN 34 HD21 -0.05 0.02 -0.13 -0.04 7.03 6.83 1faiL1 ASN 34 HD22 -0.06 0.05 -0.09 -0.04 7.74 7.60 1faiL1 TRP 35 H -0.01 0.49 0.17 -0.55 7.97 8.07 1faiL1 TRP 35 HA -0.04 0.33 1.23 -0.75 4.62 5.39 1faiL1 TRP 35 HB2 -0.03 -0.15 0.14 -0.04 3.23 3.15 1faiL1 TRP 35 HB3 0.08 0.08 -0.05 -0.04 3.23 3.30 1faiL1 TRP 35 HD1 -0.02 0.01 -0.23 -0.04 7.22 6.94 1faiL1 TRP 35 HE1 0.04 0.04 -0.28 -0.04 10.20 9.96 1faiL1 TRP 35 HE3 0.17 0.11 -0.25 -0.04 7.59 7.57 1faiL1 TRP 35 HZ2 0.08 -0.02 -0.39 -0.04 7.44 7.08 1faiL1 TRP 35 HZ3 0.09 0.03 -0.31 -0.04 7.13 6.90 1faiL1 TRP 35 HH2 0.06 -0.06 -0.36 -0.04 7.19 6.79 1faiL1 TYR 36 H 0.27 0.79 0.37 -0.55 8.29 9.17 1faiL1 TYR 36 HA 0.13 0.15 1.07 -0.75 4.56 5.15 1faiL1 TYR 36 HB2 0.26 -0.04 0.02 -0.04 3.06 3.26 1faiL1 TYR 36 HB3 0.12 0.01 -0.09 -0.04 2.98 2.99 1faiL1 TYR 36 HD2 0.09 -0.00 -0.29 -0.04 7.15 6.91 1faiL1 TYR 36 HE2 -0.16 -0.00 -0.14 -0.04 6.85 6.50 1faiL1 GLN 37 H 0.14 0.80 0.37 -0.55 8.47 9.24 1faiL1 GLN 37 HA -0.23 0.23 1.11 -0.75 4.36 4.71 1faiL1 GLN 37 HB2 -0.13 -0.05 -0.02 -0.04 2.15 1.92 1faiL1 GLN 37 HB3 -0.06 0.01 0.14 -0.04 2.02 2.07 1faiL1 GLN 37 HG2 -0.16 -0.01 -0.48 -0.04 2.40 1.71 1faiL1 GLN 37 HG3 -0.62 0.01 -0.20 -0.04 2.39 1.53 1faiL1 GLN 37 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1faiL1 GLN 37 HE22 -0.03 -0.05 -0.07 -0.04 7.69 7.49 1faiL1 GLN 38 H -0.00 0.76 0.30 -0.55 8.47 8.98 1faiL1 GLN 38 HA 0.03 0.41 1.25 -0.75 4.36 5.30 1faiL1 GLN 38 HB2 0.32 -0.10 0.06 -0.04 2.15 2.39 1faiL1 GLN 38 HB3 0.17 -0.12 0.20 -0.04 2.02 2.24 1faiL1 GLN 38 HG2 0.05 0.17 -0.30 -0.04 2.40 2.28 1faiL1 GLN 38 HG3 0.04 0.11 -0.23 -0.04 2.39 2.27 1faiL1 GLN 38 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.81 1faiL1 GLN 38 HE22 -0.02 0.35 0.03 -0.04 7.69 8.01 1faiL1 LYS 39 H -0.01 0.47 0.11 -0.55 8.42 8.43 1faiL1 LYS 39 HA -0.03 0.09 0.49 -0.75 4.32 4.12 1faiL1 LYS 39 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1faiL1 LYS 39 HB3 -0.01 0.07 0.12 -0.04 1.79 1.92 1faiL1 LYS 39 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1faiL1 LYS 39 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1faiL1 LYS 39 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 1faiL1 LYS 39 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1faiL1 LYS 39 HE2 0.01 -0.07 0.05 -0.04 2.99 2.95 1faiL1 LYS 39 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.95 1faiL1 PRO 40 HA 0.01 -0.07 0.69 -0.51 4.44 4.55 1faiL1 PRO 40 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1faiL1 PRO 40 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 1faiL1 PRO 40 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1faiL1 PRO 40 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 1faiL1 PRO 40 HD2 -0.02 0.13 0.19 -0.04 3.68 3.94 1faiL1 PRO 40 HD3 -0.01 0.20 0.07 -0.04 3.65 3.87 1faiL1 ASP 41 H 0.01 0.06 0.06 -0.55 8.40 7.98 1faiL1 ASP 41 HA 0.00 -0.05 0.40 -0.75 4.63 4.23 1faiL1 ASP 41 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1faiL1 ASP 41 HB3 -0.00 0.21 0.39 -0.04 2.70 3.26 1faiL1 GLY 42 H 0.00 0.05 0.03 -0.55 8.43 7.97 1faiL1 GLY 42 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1faiL1 GLY 42 HA3 -0.01 -0.01 0.07 -0.51 4.01 3.55 1faiL1 THR 43 H -0.00 0.61 0.50 -0.55 8.28 8.84 1faiL1 THR 43 HA -0.01 -0.07 0.42 -0.75 4.39 3.98 1faiL1 THR 43 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 1faiL1 THR 43 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1faiL1 VAL 44 H -0.02 0.08 0.25 -0.55 8.24 8.00 1faiL1 VAL 44 HA 0.03 0.31 0.96 -0.75 4.13 4.68 1faiL1 VAL 44 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 1faiL1 VAL 44 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 1faiL1 VAL 44 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.88 1faiL1 LYS 45 H 0.10 0.34 0.20 -0.55 8.42 8.51 1faiL1 LYS 45 HA 0.07 0.08 0.76 -0.75 4.32 4.47 1faiL1 LYS 45 HB2 0.03 0.05 -0.19 -0.04 1.87 1.73 1faiL1 LYS 45 HB3 0.03 0.07 0.02 -0.04 1.79 1.87 1faiL1 LYS 45 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 1faiL1 LYS 45 HG3 0.04 0.04 -0.40 -0.04 1.46 1.11 1faiL1 LYS 45 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 1faiL1 LYS 45 HD3 0.06 0.01 -0.05 -0.04 1.68 1.66 1faiL1 LYS 45 HE2 0.15 0.01 0.02 -0.04 2.99 3.13 1faiL1 LYS 45 HE3 0.13 0.28 0.03 -0.04 2.99 3.39 1faiL1 LEU 46 H 0.08 0.16 0.10 -0.55 8.37 8.16 1faiL1 LEU 46 HA 0.03 0.07 0.81 -0.75 4.35 4.51 1faiL1 LEU 46 HB2 0.10 -0.03 0.02 -0.04 1.64 1.70 1faiL1 LEU 46 HB3 -0.24 -0.01 0.11 -0.04 1.64 1.46 1faiL1 LEU 46 HG -0.14 0.08 -0.57 -0.04 1.64 0.96 1faiL1 LEU 46 HD13 -0.33 -0.00 -0.14 -0.04 0.93 0.42 1faiL1 LEU 46 HD23 -0.60 -0.02 -0.14 -0.04 0.89 0.09 1faiL1 LEU 47 H -0.03 0.50 0.39 -0.55 8.37 8.68 1faiL1 LEU 47 HA -0.01 0.14 0.90 -0.75 4.35 4.63 1faiL1 LEU 47 HB2 0.03 -0.13 0.23 -0.04 1.64 1.73 1faiL1 LEU 47 HB3 -0.19 -0.00 0.02 -0.04 1.64 1.43 1faiL1 LEU 47 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 1faiL1 LEU 47 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 1faiL1 LEU 47 HD23 -0.39 0.02 -0.10 -0.04 0.89 0.37 1faiL1 ILE 48 H 0.09 0.18 0.23 -0.55 8.25 8.20 1faiL1 ILE 48 HA 0.08 0.40 0.76 -0.75 4.18 4.66 1faiL1 ILE 48 HB 0.36 -0.19 -0.05 -0.04 1.89 1.97 1faiL1 ILE 48 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.37 1faiL1 ILE 48 HG13 0.03 0.04 -0.25 -0.04 1.21 0.99 1faiL1 ILE 48 HG23 0.08 0.06 -0.41 -0.04 0.93 0.63 1faiL1 ILE 48 HD13 0.07 -0.01 -0.43 -0.04 0.88 0.47 1faiL1 TYR 49 H -0.12 0.68 0.17 -0.55 8.29 8.46 1faiL1 TYR 49 HA -0.15 0.03 0.42 -0.75 4.56 4.11 1faiL1 TYR 49 HB2 -0.39 -0.03 0.02 -0.04 3.06 2.62 1faiL1 TYR 49 HB3 -0.22 0.05 -0.12 -0.04 2.98 2.65 1faiL1 TYR 49 HD2 -0.60 0.01 -0.25 -0.04 7.15 6.26 1faiL1 TYR 49 HE2 0.09 0.06 -0.15 -0.04 6.85 6.81 1faiL1 TYR 50 H 0.04 0.13 -0.02 -0.55 8.29 7.89 1faiL1 TYR 50 HA -0.04 0.12 0.47 -0.75 4.56 4.35 1faiL1 TYR 50 HB2 -0.24 0.12 0.13 -0.04 3.06 3.04 1faiL1 TYR 50 HB3 -0.09 0.04 0.31 -0.04 2.98 3.19 1faiL1 TYR 50 HD2 0.13 0.00 0.04 -0.04 7.15 7.28 1faiL1 TYR 50 HE2 0.28 0.01 -0.02 -0.04 6.85 7.08 1faiL1 THR 51 H 0.04 0.51 -0.10 -0.55 8.28 8.18 1faiL1 THR 51 HA 0.11 0.04 0.21 -0.75 4.39 3.99 1faiL1 THR 51 HB 0.08 0.17 0.17 -0.04 4.32 4.70 1faiL1 THR 51 HG23 0.30 0.00 -0.18 -0.04 1.22 1.30 1faiL1 SER 52 H 0.02 0.33 -0.23 -0.55 8.46 8.04 1faiL1 SER 52 HA 0.05 0.03 0.73 -0.75 4.49 4.54 1faiL1 SER 52 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1faiL1 SER 52 HB3 0.05 -0.08 -0.29 -0.04 3.93 3.57 1faiL1 ARG 53 H -0.11 0.17 0.03 -0.55 8.46 7.99 1faiL1 ARG 53 HA -0.09 0.09 0.79 -0.75 4.34 4.38 1faiL1 ARG 53 HB2 -0.61 0.34 0.26 -0.04 1.90 1.85 1faiL1 ARG 53 HB3 -0.68 0.01 -0.04 -0.04 1.80 1.05 1faiL1 ARG 53 HG2 -0.10 0.00 0.07 -0.04 1.67 1.59 1faiL1 ARG 53 HG3 -0.08 -0.01 0.10 -0.04 1.67 1.63 1faiL1 ARG 53 HD2 -0.04 0.02 0.11 -0.04 3.22 3.26 1faiL1 ARG 53 HD3 -0.17 0.07 0.10 -0.04 3.22 3.18 1faiL1 LEU 54 H -0.00 0.13 0.17 -0.55 8.37 8.12 1faiL1 LEU 54 HA 0.08 0.22 1.06 -0.75 4.35 4.95 1faiL1 LEU 54 HB2 0.05 -0.07 0.11 -0.04 1.64 1.69 1faiL1 LEU 54 HB3 0.08 0.14 -0.04 -0.04 1.64 1.78 1faiL1 LEU 54 HG 0.09 -0.05 -0.15 -0.04 1.64 1.49 1faiL1 LEU 54 HD13 0.05 -0.00 -0.25 -0.04 0.93 0.68 1faiL1 LEU 54 HD23 0.09 0.10 -0.12 -0.04 0.89 0.92 1faiL1 HIS 55 H 0.19 0.52 0.28 -0.55 8.41 8.85 1faiL1 HIS 55 HA 0.16 0.05 0.83 -0.75 4.63 4.91 1faiL1 HIS 55 HB2 0.13 0.05 -0.10 -0.04 3.26 3.30 1faiL1 HIS 55 HB3 0.05 0.12 0.08 -0.04 3.20 3.40 1faiL1 HIS 55 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 1faiL1 HIS 55 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 1faiL1 SER 56 H -0.70 0.12 0.14 -0.55 8.46 7.48 1faiL1 SER 56 HA -0.09 -0.01 0.56 -0.75 4.49 4.20 1faiL1 SER 56 HB2 -0.13 0.02 0.06 -0.04 3.95 3.86 1faiL1 SER 56 HB3 -0.17 0.02 0.15 -0.04 3.93 3.88 1faiL1 GLY 57 H -0.01 0.20 0.26 -0.55 8.43 8.33 1faiL1 GLY 57 HA2 0.01 -0.04 0.30 -0.51 4.01 3.78 1faiL1 GLY 57 HA3 0.01 0.14 0.66 -0.51 4.01 4.31 1faiL1 VAL 58 H 0.04 0.44 -0.17 -0.55 8.24 8.00 1faiL1 VAL 58 HA 0.05 0.06 0.58 -0.75 4.13 4.07 1faiL1 VAL 58 HB 0.08 0.04 0.18 -0.04 2.12 2.37 1faiL1 VAL 58 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1faiL1 VAL 58 HG23 0.04 -0.03 0.09 -0.04 0.95 1.01 1faiL1 PRO 59 HA 0.10 0.05 0.39 -0.51 4.44 4.48 1faiL1 PRO 59 HB2 0.14 -0.08 0.08 -0.04 2.28 2.38 1faiL1 PRO 59 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 1faiL1 PRO 59 HG2 0.26 0.01 0.09 -0.04 2.03 2.35 1faiL1 PRO 59 HG3 0.14 0.13 0.11 -0.04 2.03 2.37 1faiL1 PRO 59 HD2 0.62 0.05 0.20 -0.04 3.68 4.50 1faiL1 PRO 59 HD3 0.16 0.20 0.33 -0.04 3.65 4.30 1faiL1 SER 60 H 0.05 0.11 0.18 -0.55 8.46 8.25 1faiL1 SER 60 HA 0.06 0.18 0.46 -0.75 4.49 4.44 1faiL1 SER 60 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1faiL1 SER 60 HB3 0.02 -0.01 0.17 -0.04 3.93 4.07 1faiL1 ARG 61 H -0.03 -0.06 -0.53 -0.55 8.46 7.29 1faiL1 ARG 61 HA -0.13 0.02 0.32 -0.75 4.34 3.79 1faiL1 ARG 61 HB2 -0.53 -0.05 -0.10 -0.04 1.90 1.18 1faiL1 ARG 61 HB3 -0.31 0.28 0.06 -0.04 1.80 1.78 1faiL1 ARG 61 HG2 -0.09 0.01 0.02 -0.04 1.67 1.56 1faiL1 ARG 61 HG3 -0.07 -0.17 0.02 -0.04 1.67 1.41 1faiL1 ARG 61 HD2 -0.13 0.30 0.07 -0.04 3.22 3.42 1faiL1 ARG 61 HD3 -0.05 -0.07 0.02 -0.04 3.22 3.08 1faiL1 PHE 62 H 0.05 0.38 -0.25 -0.55 8.34 7.97 1faiL1 PHE 62 HA -0.09 0.29 0.98 -0.75 4.62 5.05 1faiL1 PHE 62 HB2 -0.00 0.06 -0.02 -0.04 3.15 3.15 1faiL1 PHE 62 HB3 -0.06 -0.09 -0.03 -0.04 3.06 2.85 1faiL1 PHE 62 HD2 -0.05 0.11 -0.00 -0.04 7.28 7.30 1faiL1 PHE 62 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1faiL1 PHE 62 HZ 0.11 0.01 -0.07 -0.04 7.32 7.32 1faiL1 SER 63 H -0.01 0.44 0.35 -0.55 8.46 8.69 1faiL1 SER 63 HA 0.03 0.10 0.36 -0.75 4.49 4.23 1faiL1 SER 63 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1faiL1 SER 63 HB3 -0.01 0.22 0.02 -0.04 3.93 4.12 1faiL1 GLY 64 H 0.01 0.24 0.25 -0.55 8.43 8.39 1faiL1 GLY 64 HA2 -0.06 0.26 1.17 -0.51 4.01 4.87 1faiL1 GLY 64 HA3 0.06 0.18 0.51 -0.51 4.01 4.25 1faiL1 SER 65 H 0.11 0.45 0.31 -0.55 8.46 8.80 1faiL1 SER 65 HA 0.08 0.04 0.44 -0.75 4.49 4.30 1faiL1 SER 65 HB2 0.02 -0.02 0.01 -0.04 3.95 3.91 1faiL1 SER 65 HB3 0.02 0.18 -0.02 -0.04 3.93 4.06 1faiL1 GLY 66 H 0.08 0.36 0.23 -0.55 8.43 8.55 1faiL1 GLY 66 HA2 -0.10 0.10 0.34 -0.51 4.01 3.84 1faiL1 GLY 66 HA3 -0.09 -0.00 0.71 -0.51 4.01 4.11 1faiL1 SER 67 H -0.66 0.77 0.24 -0.55 8.46 8.26 1faiL1 SER 67 HA -0.10 0.01 0.35 -0.75 4.49 4.01 1faiL1 SER 67 HB2 -0.06 -0.05 0.07 -0.04 3.95 3.87 1faiL1 SER 67 HB3 -0.07 0.17 -0.03 -0.04 3.93 3.96 1faiL1 GLY 68 H 0.01 0.11 0.04 -0.55 8.43 8.05 1faiL1 GLY 68 HA2 0.05 -0.07 0.38 -0.51 4.01 3.86 1faiL1 GLY 68 HA3 -0.03 0.11 0.39 -0.51 4.01 3.96 1faiL1 THR 69 H -0.05 0.14 0.29 -0.55 8.28 8.11 1faiL1 THR 69 HA 0.16 0.16 1.17 -0.75 4.39 5.12 1faiL1 THR 69 HB 0.06 0.31 0.08 -0.04 4.32 4.72 1faiL1 THR 69 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 1faiL1 ASP 70 H -0.20 0.25 0.18 -0.55 8.40 8.09 1faiL1 ASP 70 HA 0.01 0.29 1.23 -0.75 4.63 5.41 1faiL1 ASP 70 HB2 -0.09 -0.04 0.19 -0.04 2.71 2.73 1faiL1 ASP 70 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1faiL1 TYR 71 H 0.19 0.69 0.40 -0.55 8.29 9.02 1faiL1 TYR 71 HA 0.11 0.17 0.98 -0.75 4.56 5.06 1faiL1 TYR 71 HB2 0.14 -0.00 -0.04 -0.04 3.06 3.12 1faiL1 TYR 71 HB3 0.24 0.03 -0.08 -0.04 2.98 3.13 1faiL1 TYR 71 HD2 0.06 0.10 -0.30 -0.04 7.15 6.97 1faiL1 TYR 71 HE2 0.01 0.10 -0.27 -0.04 6.85 6.65 1faiL1 SER 72 H 0.28 0.58 0.33 -0.55 8.46 9.10 1faiL1 SER 72 HA 0.23 0.10 1.22 -0.75 4.49 5.29 1faiL1 SER 72 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 1faiL1 SER 72 HB3 -0.03 0.05 -0.16 -0.04 3.93 3.75 1faiL1 LEU 73 H -0.40 0.64 0.28 -0.55 8.37 8.35 1faiL1 LEU 73 HA -0.49 0.26 1.14 -0.75 4.35 4.50 1faiL1 LEU 73 HB2 -2.63 -0.05 -0.03 -0.04 1.64 -1.12 1faiL1 LEU 73 HB3 -1.24 -0.09 0.08 -0.04 1.64 0.35 1faiL1 LEU 73 HG -0.44 0.02 -0.34 -0.04 1.64 0.84 1faiL1 LEU 73 HD13 -0.32 0.05 -0.06 -0.04 0.93 0.55 1faiL1 LEU 73 HD23 -0.49 -0.02 -0.12 -0.04 0.89 0.21 1faiL1 THR 74 H -0.21 0.78 0.36 -0.55 8.28 8.66 1faiL1 THR 74 HA -0.17 0.31 1.07 -0.75 4.39 4.85 1faiL1 THR 74 HB -0.10 0.04 0.08 -0.04 4.32 4.30 1faiL1 THR 74 HG23 -0.09 -0.01 -0.19 -0.04 1.22 0.88 1faiL1 ILE 75 H -0.19 0.73 0.21 -0.55 8.25 8.45 1faiL1 ILE 75 HA -0.39 0.32 0.84 -0.75 4.18 4.19 1faiL1 ILE 75 HB -0.20 -0.12 0.13 -0.04 1.89 1.66 1faiL1 ILE 75 HG12 -0.17 0.02 -0.16 -0.04 1.49 1.15 1faiL1 ILE 75 HG13 -0.27 -0.02 -0.16 -0.04 1.21 0.72 1faiL1 ILE 75 HG23 -0.55 0.02 -0.14 -0.04 0.93 0.22 1faiL1 ILE 75 HD13 -0.27 -0.01 -0.08 -0.04 0.88 0.48 1faiL1 SER 76 H -0.21 0.79 0.05 -0.55 8.46 8.55 1faiL1 SER 76 HA -0.10 -0.05 0.54 -0.75 4.49 4.13 1faiL1 SER 76 HB2 -0.10 -0.03 -0.04 -0.04 3.95 3.74 1faiL1 SER 76 HB3 -0.08 -0.07 0.02 -0.04 3.93 3.76 1faiL1 ASN 77 H -0.08 0.09 -0.21 -0.55 8.53 7.78 1faiL1 ASN 77 HA -0.06 0.08 0.05 -0.75 4.76 4.08 1faiL1 ASN 77 HB2 -0.06 -0.07 -0.29 -0.04 2.88 2.42 1faiL1 ASN 77 HB3 -0.08 0.15 -0.01 -0.04 2.79 2.81 1faiL1 ASN 77 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1faiL1 ASN 77 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.61 1faiL1 LEU 78 H -0.06 0.41 -0.11 -0.55 8.37 8.06 1faiL1 LEU 78 HA -0.09 0.03 0.26 -0.75 4.35 3.80 1faiL1 LEU 78 HB2 -0.05 0.15 -0.01 -0.04 1.64 1.69 1faiL1 LEU 78 HB3 -0.02 -0.18 0.00 -0.04 1.64 1.40 1faiL1 LEU 78 HG -0.00 -0.00 -0.16 -0.04 1.64 1.44 1faiL1 LEU 78 HD13 0.04 0.01 -0.37 -0.04 0.93 0.57 1faiL1 LEU 78 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1faiL1 GLU 79 H -0.03 0.14 0.15 -0.55 8.60 8.32 1faiL1 GLU 79 HA 0.02 0.20 1.03 -0.75 4.29 4.79 1faiL1 GLU 79 HB2 0.01 0.07 0.11 -0.04 2.09 2.25 1faiL1 GLU 79 HB3 0.06 -0.18 0.13 -0.04 1.99 1.96 1faiL1 GLU 79 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 1faiL1 GLU 79 HG3 0.02 -0.03 0.10 -0.04 2.34 2.38 1faiL1 HIS 80 H 0.14 0.17 0.16 -0.55 8.41 8.34 1faiL1 HIS 80 HA 0.02 0.16 0.49 -0.75 4.63 4.54 1faiL1 HIS 80 HB2 0.01 -0.01 0.17 -0.04 3.26 3.39 1faiL1 HIS 80 HB3 0.02 0.03 0.06 -0.04 3.20 3.26 1faiL1 HIS 80 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1faiL1 HIS 80 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 1faiL1 GLU 81 H 0.09 0.03 -0.20 -0.55 8.60 7.98 1faiL1 GLU 81 HA -0.02 0.20 0.53 -0.75 4.29 4.24 1faiL1 GLU 81 HB2 0.06 -0.06 0.08 -0.04 2.09 2.12 1faiL1 GLU 81 HB3 0.09 0.01 0.00 -0.04 1.99 2.05 1faiL1 GLU 81 HG2 0.06 0.05 0.13 -0.04 2.34 2.54 1faiL1 GLU 81 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 1faiL1 ASP 82 H 0.09 0.24 -0.67 -0.55 8.40 7.51 1faiL1 ASP 82 HA 0.26 0.20 0.72 -0.75 4.63 5.06 1faiL1 ASP 82 HB2 0.11 0.12 -0.05 -0.04 2.71 2.85 1faiL1 ASP 82 HB3 0.25 -0.02 0.03 -0.04 2.70 2.93 1faiL1 ILE 83 H 0.04 0.25 -0.14 -0.55 8.25 7.85 1faiL1 ILE 83 HA 0.10 0.03 0.52 -0.75 4.18 4.07 1faiL1 ILE 83 HB -0.04 -0.02 0.16 -0.04 1.89 1.94 1faiL1 ILE 83 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 1faiL1 ILE 83 HG13 0.02 -0.03 0.12 -0.04 1.21 1.28 1faiL1 ILE 83 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 1faiL1 ILE 83 HD13 -0.26 -0.03 0.10 -0.04 0.88 0.65 1faiL1 ALA 84 H 0.12 0.23 0.36 -0.55 8.40 8.56 1faiL1 ALA 84 HA -0.01 0.07 0.38 -0.75 4.34 4.02 1faiL1 ALA 84 HB3 -0.17 0.05 -0.29 -0.04 1.41 0.97 1faiL1 THR 85 H -0.13 0.68 0.22 -0.55 8.28 8.51 1faiL1 THR 85 HA -0.06 0.27 1.05 -0.75 4.39 4.89 1faiL1 THR 85 HB -0.07 0.01 0.16 -0.04 4.32 4.38 1faiL1 THR 85 HG23 -0.63 -0.02 -0.18 -0.04 1.22 0.34 1faiL1 TYR 86 H 0.12 0.56 0.25 -0.55 8.29 8.67 1faiL1 TYR 86 HA 0.13 0.32 1.24 -0.75 4.56 5.50 1faiL1 TYR 86 HB2 0.10 -0.01 0.17 -0.04 3.06 3.28 1faiL1 TYR 86 HB3 0.32 -0.02 -0.01 -0.04 2.98 3.23 1faiL1 TYR 86 HD2 0.08 0.05 -0.09 -0.04 7.15 7.15 1faiL1 TYR 86 HE2 0.02 0.09 -0.09 -0.04 6.85 6.83 1faiL1 PHE 87 H 0.41 0.71 0.35 -0.55 8.34 9.25 1faiL1 PHE 87 HA 0.20 0.06 0.92 -0.75 4.62 5.05 1faiL1 PHE 87 HB2 0.30 -0.02 0.06 -0.04 3.15 3.44 1faiL1 PHE 87 HB3 0.32 0.02 -0.00 -0.04 3.06 3.36 1faiL1 PHE 87 HD2 0.09 0.07 -0.13 -0.04 7.28 7.28 1faiL1 PHE 87 HE2 -0.00 0.10 -0.16 -0.04 7.38 7.28 1faiL1 PHE 87 HZ -0.02 0.01 -0.07 -0.04 7.32 7.21 1faiL1 CYS 88 H 0.12 0.11 0.23 -0.55 8.50 8.41 1faiL1 CYS 88 HA -0.43 0.45 1.26 -0.75 4.58 5.11 1faiL1 CYS 88 HB2 -0.92 0.01 -0.08 -0.04 2.97 1.94 1faiL1 CYS 88 HB3 -2.11 0.01 -0.14 -0.04 2.97 0.69 1faiL1 GLN 89 H -0.36 0.48 0.30 -0.55 8.47 8.35 1faiL1 GLN 89 HA -0.23 0.00 0.39 -0.75 4.36 3.77 1faiL1 GLN 89 HB2 -0.57 0.35 0.19 -0.04 2.15 2.08 1faiL1 GLN 89 HB3 -0.85 -0.01 0.12 -0.04 2.02 1.24 1faiL1 GLN 89 HG2 -1.09 -0.00 -0.12 -0.04 2.40 1.15 1faiL1 GLN 89 HG3 -0.20 -0.11 0.01 -0.04 2.39 2.05 1faiL1 GLN 89 HE21 -0.10 0.01 -0.12 -0.04 6.97 6.72 1faiL1 GLN 89 HE22 0.15 -0.07 -0.12 -0.04 7.69 7.61 1faiL1 GLN 90 H -0.17 0.13 0.07 -0.55 8.47 7.95 1faiL1 GLN 90 HA -0.14 0.40 1.00 -0.75 4.36 4.86 1faiL1 GLN 90 HB2 -0.05 -0.12 0.14 -0.04 2.15 2.08 1faiL1 GLN 90 HB3 -0.09 -0.04 0.07 -0.04 2.02 1.92 1faiL1 GLN 90 HG2 -0.04 -0.00 0.04 -0.04 2.40 2.36 1faiL1 GLN 90 HG3 -0.08 -0.03 0.15 -0.04 2.39 2.39 1faiL1 GLN 90 HE21 -0.04 0.51 -0.09 -0.04 6.97 7.30 1faiL1 GLN 90 HE22 -0.04 -0.46 0.26 -0.04 7.69 7.41 1faiL1 GLY 91 H 0.01 0.24 0.33 -0.55 8.43 8.46 1faiL1 GLY 91 HA2 -0.08 0.25 0.88 -0.51 4.01 4.54 1faiL1 GLY 91 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 1faiL1 SER 92 H -0.03 -0.02 0.09 -0.55 8.46 7.95 1faiL1 SER 92 HA -0.32 0.15 0.64 -0.75 4.49 4.21 1faiL1 SER 92 HB2 0.01 0.05 -0.00 -0.04 3.95 3.96 1faiL1 SER 92 HB3 0.13 0.04 0.02 -0.04 3.93 4.07 1faiL1 THR 93 H -0.04 -0.02 0.01 -0.55 8.28 7.67 1faiL1 THR 93 HA -0.05 0.24 0.87 -0.75 4.39 4.70 1faiL1 THR 93 HB -0.02 0.14 0.09 -0.04 4.32 4.49 1faiL1 THR 93 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1faiL1 LEU 94 H -0.03 0.12 0.10 -0.55 8.37 8.02 1faiL1 LEU 94 HA -0.03 0.07 0.49 -0.75 4.35 4.12 1faiL1 LEU 94 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1faiL1 LEU 94 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.62 1faiL1 LEU 94 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 1faiL1 LEU 94 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 1faiL1 LEU 94 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1faiL1 PRO 95 HA -0.01 0.00 0.37 -0.51 4.44 4.28 1faiL1 PRO 95 HB2 0.00 0.11 0.00 -0.04 2.28 2.36 1faiL1 PRO 95 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1faiL1 PRO 95 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 1faiL1 PRO 95 HG3 -0.00 0.03 0.05 -0.04 2.03 2.08 1faiL1 PRO 95 HD2 -0.00 0.09 0.42 -0.04 3.68 4.15 1faiL1 PRO 95 HD3 -0.01 0.07 0.11 -0.04 3.65 3.78 1faiL1 ARG 96 H -0.02 0.08 0.13 -0.55 8.46 8.10 1faiL1 ARG 96 HA -0.06 0.16 0.63 -0.75 4.34 4.32 1faiL1 ARG 96 HB2 -0.06 -0.01 0.16 -0.04 1.90 1.95 1faiL1 ARG 96 HB3 -0.13 0.16 0.19 -0.04 1.80 1.99 1faiL1 ARG 96 HG2 -0.04 -0.07 0.13 -0.04 1.67 1.65 1faiL1 ARG 96 HG3 -0.02 -0.05 0.13 -0.04 1.67 1.69 1faiL1 ARG 96 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 1faiL1 ARG 96 HD3 -0.09 0.05 0.03 -0.04 3.22 3.17 1faiL1 THR 97 H -0.04 0.05 0.24 -0.55 8.28 7.98 1faiL1 THR 97 HA 0.09 0.16 0.76 -0.75 4.39 4.64 1faiL1 THR 97 HB 0.04 -0.08 0.32 -0.04 4.32 4.55 1faiL1 THR 97 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 1faiL1 PHE 98 H 0.15 0.32 0.29 -0.55 8.34 8.55 1faiL1 PHE 98 HA -0.02 0.07 0.65 -0.75 4.62 4.56 1faiL1 PHE 98 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.03 1faiL1 PHE 98 HB3 0.02 0.02 0.13 -0.04 3.06 3.19 1faiL1 PHE 98 HD2 -0.05 -0.05 -0.29 -0.04 7.28 6.86 1faiL1 PHE 98 HE2 -0.27 -0.02 -0.11 -0.04 7.38 6.94 1faiL1 PHE 98 HZ -0.32 -0.03 -0.08 -0.04 7.32 6.84 1faiL1 GLY 99 H 0.23 0.40 0.34 -0.55 8.43 8.86 1faiL1 GLY 99 HA2 0.11 0.33 0.82 -0.51 4.01 4.76 1faiL1 GLY 99 HA3 0.13 -0.11 0.37 -0.51 4.01 3.89 1faiL1 GLY 100 H 0.11 0.07 0.26 -0.55 8.43 8.33 1faiL1 GLY 100 HA2 0.17 0.10 0.42 -0.51 4.01 4.20 1faiL1 GLY 100 HA3 0.10 0.04 0.43 -0.51 4.01 4.07 1faiL1 GLY 101 H 0.13 -0.16 -0.35 -0.55 8.43 7.50 1faiL1 GLY 101 HA2 -0.35 0.22 0.34 -0.51 4.01 3.70 1faiL1 GLY 101 HA3 -0.49 0.12 0.64 -0.51 4.01 3.77 1faiL1 THR 102 H -0.16 0.18 0.16 -0.55 8.28 7.91 1faiL1 THR 102 HA 0.01 0.41 0.74 -0.75 4.39 4.79 1faiL1 THR 102 HB 0.12 -0.12 0.17 -0.04 4.32 4.44 1faiL1 THR 102 HG23 0.05 0.02 -0.22 -0.04 1.22 1.02 1faiL1 LYS 103 H 0.01 0.39 0.22 -0.55 8.42 8.48 1faiL1 LYS 103 HA 0.05 0.31 1.05 -0.75 4.32 4.97 1faiL1 LYS 103 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 1faiL1 LYS 103 HB3 0.02 -0.08 0.20 -0.04 1.79 1.89 1faiL1 LYS 103 HG2 0.06 0.24 -0.17 -0.04 1.46 1.55 1faiL1 LYS 103 HG3 0.03 -0.04 -0.07 -0.04 1.46 1.35 1faiL1 LYS 103 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.63 1faiL1 LYS 103 HD3 0.06 -0.09 -0.14 -0.04 1.68 1.47 1faiL1 LYS 103 HE2 0.10 0.15 -0.10 -0.04 2.99 3.10 1faiL1 LYS 103 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1faiL1 LEU 104 H 0.14 0.44 0.37 -0.55 8.37 8.77 1faiL1 LEU 104 HA 0.07 0.34 1.00 -0.75 4.35 5.01 1faiL1 LEU 104 HB2 0.16 -0.06 0.32 -0.04 1.64 2.01 1faiL1 LEU 104 HB3 0.09 0.04 0.01 -0.04 1.64 1.74 1faiL1 LEU 104 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 1faiL1 LEU 104 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 1faiL1 LEU 104 HD23 0.10 0.04 -0.09 -0.04 0.89 0.90 1faiL1 GLU 105 H 0.09 0.37 0.20 -0.55 8.60 8.72 1faiL1 GLU 105 HA 0.11 0.19 0.80 -0.75 4.29 4.64 1faiL1 GLU 105 HB2 0.23 0.00 0.14 -0.04 2.09 2.42 1faiL1 GLU 105 HB3 0.15 -0.02 0.00 -0.04 1.99 2.09 1faiL1 GLU 105 HG2 0.17 -0.18 -0.11 -0.04 2.34 2.18 1faiL1 GLU 105 HG3 0.31 0.23 -0.22 -0.04 2.34 2.62 1faiL1 ILE 106 H 0.12 0.14 0.09 -0.55 8.25 8.05 1faiL1 ILE 106 HA 0.08 0.39 1.08 -0.75 4.18 4.98 1faiL1 ILE 106 HB 0.06 -0.03 0.09 -0.04 1.89 1.96 1faiL1 ILE 106 HG12 0.11 -0.04 -0.09 -0.04 1.49 1.43 1faiL1 ILE 106 HG13 0.17 -0.02 -0.00 -0.04 1.21 1.32 1faiL1 ILE 106 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.82 1faiL1 ILE 106 HD13 0.10 0.04 -0.05 -0.04 0.88 0.93 1faiL1 LYS 107 H 0.06 0.58 -0.07 -0.55 8.42 8.44 1faiL1 LYS 107 HA 0.19 0.05 0.63 -0.75 4.32 4.44 1faiL1 LYS 107 HB2 0.12 -0.07 -0.23 -0.04 1.87 1.64 1faiL1 LYS 107 HB3 0.04 -0.06 -0.21 -0.04 1.79 1.52 1faiL1 LYS 107 HG2 0.05 -0.04 -0.11 -0.04 1.46 1.32 1faiL1 LYS 107 HG3 0.09 0.13 -0.04 -0.04 1.46 1.60 1faiL1 LYS 107 HD2 0.10 0.01 -0.15 -0.04 1.69 1.61 1faiL1 LYS 107 HD3 0.10 -0.00 -0.05 -0.04 1.68 1.68 1faiL1 LYS 107 HE2 0.36 0.05 -0.01 -0.04 2.99 3.36 1faiL1 LYS 107 HE3 0.31 -0.03 -0.07 -0.04 2.99 3.15 1faiL1 ARG 108 H -0.87 0.24 0.12 -0.55 8.46 7.39 1faiL1 ARG 108 HA -0.17 0.09 0.33 -0.75 4.34 3.84 1faiL1 ARG 108 HB2 -0.20 -0.06 0.08 -0.04 1.90 1.68 1faiL1 ARG 108 HB3 -0.22 0.04 -0.11 -0.04 1.80 1.46 1faiL1 ARG 108 HG2 -0.30 0.03 -0.18 -0.04 1.67 1.18 1faiL1 ARG 108 HG3 -1.16 -0.06 -0.09 -0.04 1.67 0.32 1faiL1 ARG 108 HD2 -0.21 -0.09 -0.23 -0.04 3.22 2.65 1faiL1 ARG 108 HD3 -0.28 0.34 -0.35 -0.04 3.22 2.89 1faiL1 ALA 109 H -0.11 0.09 0.05 -0.55 8.40 7.89 1faiL1 ALA 109 HA -0.03 0.01 0.50 -0.75 4.34 4.07 1faiL1 ALA 109 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1faiL1 ASP 110 H 0.07 0.03 0.14 -0.55 8.40 8.08 1faiL1 ASP 110 HA 0.26 0.06 0.34 -0.75 4.63 4.53 1faiL1 ASP 110 HB2 0.09 -0.06 0.09 -0.04 2.71 2.78 1faiL1 ASP 110 HB3 0.15 0.07 0.05 -0.04 2.70 2.92 1faiL1 ALA 111 H 0.32 0.60 0.41 -0.55 8.40 9.18 1faiL1 ALA 111 HA 0.12 0.11 0.80 -0.75 4.34 4.62 1faiL1 ALA 111 HB3 0.16 0.01 0.00 -0.04 1.41 1.54 1faiL1 ALA 112 H 0.11 0.16 0.18 -0.55 8.40 8.30 1faiL1 ALA 112 HA 0.17 0.14 0.88 -0.75 4.34 4.77 1faiL1 ALA 112 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1faiL1 PRO 113 HA 0.15 0.35 0.25 -0.51 4.44 4.68 1faiL1 PRO 113 HB2 -0.15 -0.06 -0.03 -0.04 2.28 2.00 1faiL1 PRO 113 HB3 -0.15 -0.03 -0.20 -0.04 2.02 1.59 1faiL1 PRO 113 HG2 -0.54 -0.01 -0.08 -0.04 2.03 1.36 1faiL1 PRO 113 HG3 -0.89 0.08 -0.13 -0.04 2.03 1.05 1faiL1 PRO 113 HD2 -0.08 0.09 0.12 -0.04 3.68 3.76 1faiL1 PRO 113 HD3 -0.14 0.12 0.21 -0.04 3.65 3.80 1faiL1 THR 114 H 0.08 0.68 0.25 -0.55 8.28 8.74 1faiL1 THR 114 HA 0.02 0.08 0.74 -0.75 4.39 4.47 1faiL1 THR 114 HB 0.05 -0.10 0.22 -0.04 4.32 4.45 1faiL1 THR 114 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1faiL1 VAL 115 H -0.02 0.28 -0.05 -0.55 8.24 7.90 1faiL1 VAL 115 HA -0.01 0.45 0.90 -0.75 4.13 4.71 1faiL1 VAL 115 HB -0.09 -0.01 -0.06 -0.04 2.12 1.92 1faiL1 VAL 115 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 1faiL1 VAL 115 HG23 -0.13 -0.02 -0.23 -0.04 0.95 0.52 1faiL1 SER 116 H -0.09 0.24 0.09 -0.55 8.46 8.15 1faiL1 SER 116 HA -0.19 0.16 0.82 -0.75 4.49 4.52 1faiL1 SER 116 HB2 -0.69 -0.05 -0.06 -0.04 3.95 3.11 1faiL1 SER 116 HB3 -0.31 0.05 0.06 -0.04 3.93 3.69 1faiL1 ILE 117 H -0.22 0.16 0.12 -0.55 8.25 7.76 1faiL1 ILE 117 HA -0.17 0.18 1.01 -0.75 4.18 4.45 1faiL1 ILE 117 HB -0.04 -0.09 -0.08 -0.04 1.89 1.64 1faiL1 ILE 117 HG12 0.36 0.03 -0.12 -0.04 1.49 1.73 1faiL1 ILE 117 HG13 0.06 -0.03 -0.06 -0.04 1.21 1.15 1faiL1 ILE 117 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.85 1faiL1 ILE 117 HD13 0.28 -0.03 -0.22 -0.04 0.88 0.87 1faiL1 PHE 118 H 0.08 0.50 0.26 -0.55 8.34 8.62 1faiL1 PHE 118 HA -0.15 0.22 0.84 -0.75 4.62 4.77 1faiL1 PHE 118 HB2 -0.21 0.01 0.18 -0.04 3.15 3.09 1faiL1 PHE 118 HB3 -0.17 0.05 0.02 -0.04 3.06 2.91 1faiL1 PHE 118 HD2 -0.49 -0.01 -0.01 -0.04 7.28 6.73 1faiL1 PHE 118 HE2 -0.30 -0.04 -0.04 -0.04 7.38 6.96 1faiL1 PHE 118 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.22 1faiL1 PRO 119 HA -0.43 0.09 0.56 -0.51 4.44 4.16 1faiL1 PRO 119 HB2 -0.33 0.12 -0.02 -0.04 2.28 2.00 1faiL1 PRO 119 HB3 -1.31 0.01 0.04 -0.04 2.02 0.72 1faiL1 PRO 119 HG2 -0.15 -0.03 0.02 -0.04 2.03 1.83 1faiL1 PRO 119 HG3 -0.22 0.04 0.04 -0.04 2.03 1.85 1faiL1 PRO 119 HD2 0.14 0.10 0.24 -0.04 3.68 4.11 1faiL1 PRO 119 HD3 -0.30 0.17 0.05 -0.04 3.65 3.53 1faiL1 PRO 120 HA -0.22 -0.02 0.64 -0.51 4.44 4.33 1faiL1 PRO 120 HB2 -0.87 0.05 0.06 -0.04 2.28 1.48 1faiL1 PRO 120 HB3 -0.54 -0.02 0.01 -0.04 2.02 1.43 1faiL1 PRO 120 HG2 -1.10 0.03 -0.08 -0.04 2.03 0.85 1faiL1 PRO 120 HG3 -0.41 -0.06 -0.41 -0.04 2.03 1.11 1faiL1 PRO 120 HD2 -0.10 0.10 0.18 -0.04 3.68 3.81 1faiL1 PRO 120 HD3 -0.12 0.19 0.13 -0.04 3.65 3.81 1faiL1 SER 121 H -0.14 0.11 0.18 -0.55 8.46 8.07 1faiL1 SER 121 HA -0.07 0.23 0.74 -0.75 4.49 4.63 1faiL1 SER 121 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.92 1faiL1 SER 121 HB3 -0.10 0.17 0.11 -0.04 3.93 4.08 1faiL1 SER 122 H -0.03 0.23 0.18 -0.55 8.46 8.29 1faiL1 SER 122 HA -0.00 0.12 0.43 -0.75 4.49 4.28 1faiL1 SER 122 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 1faiL1 SER 122 HB3 -0.00 0.09 0.16 -0.04 3.93 4.14 1faiL1 GLU 123 H -0.03 0.11 -0.14 -0.55 8.60 7.99 1faiL1 GLU 123 HA -0.02 0.11 0.42 -0.75 4.29 4.05 1faiL1 GLU 123 HB2 -0.03 0.06 -0.07 -0.04 2.09 2.02 1faiL1 GLU 123 HB3 -0.02 0.05 0.08 -0.04 1.99 2.05 1faiL1 GLU 123 HG2 -0.05 -0.13 -0.03 -0.04 2.34 2.10 1faiL1 GLU 123 HG3 -0.04 0.07 -0.04 -0.04 2.34 2.30 1faiL1 GLN 124 H -0.05 0.19 -0.21 -0.55 8.47 7.85 1faiL1 GLN 124 HA -0.04 0.15 0.65 -0.75 4.36 4.36 1faiL1 GLN 124 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 1faiL1 GLN 124 HB3 -0.09 0.09 -0.03 -0.04 2.02 1.94 1faiL1 GLN 124 HG2 -0.06 -0.11 -0.25 -0.04 2.40 1.94 1faiL1 GLN 124 HG3 -0.05 0.06 -0.01 -0.04 2.39 2.34 1faiL1 GLN 124 HE21 -0.07 0.05 -0.13 -0.04 6.97 6.79 1faiL1 GLN 124 HE22 -0.05 0.04 -0.09 -0.04 7.69 7.55 1faiL1 LEU 125 H -0.04 0.44 -0.12 -0.55 8.37 8.10 1faiL1 LEU 125 HA -0.02 0.17 0.57 -0.75 4.35 4.32 1faiL1 LEU 125 HB2 -0.00 0.07 0.18 -0.04 1.64 1.84 1faiL1 LEU 125 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1faiL1 LEU 125 HG -0.10 -0.06 -0.14 -0.04 1.64 1.30 1faiL1 LEU 125 HD13 0.06 -0.02 -0.28 -0.04 0.93 0.65 1faiL1 LEU 125 HD23 0.05 0.05 0.02 -0.04 0.89 0.97 1faiL1 THR 126 H -0.01 0.51 -0.12 -0.55 8.28 8.11 1faiL1 THR 126 HA 0.00 0.04 0.38 -0.75 4.39 4.06 1faiL1 THR 126 HB -0.01 0.07 0.16 -0.04 4.32 4.49 1faiL1 THR 126 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1faiL1 SER 127 H -0.02 0.13 -0.47 -0.55 8.46 7.56 1faiL1 SER 127 HA -0.01 0.08 0.61 -0.75 4.49 4.41 1faiL1 SER 127 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 1faiL1 SER 127 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 1faiL1 GLY 128 H -0.01 0.19 -0.62 -0.55 8.43 7.44 1faiL1 GLY 128 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1faiL1 GLY 128 HA3 -0.00 0.10 0.50 -0.51 4.01 4.09 1faiL1 GLY 129 H -0.03 0.56 0.01 -0.55 8.43 8.41 1faiL1 GLY 129 HA2 -0.03 0.10 0.98 -0.51 4.01 4.55 1faiL1 GLY 129 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 1faiL1 ALA 130 H -0.09 0.45 0.06 -0.55 8.40 8.27 1faiL1 ALA 130 HA -0.26 0.00 0.31 -0.75 4.34 3.64 1faiL1 ALA 130 HB3 -0.28 -0.00 -0.27 -0.04 1.41 0.82 1faiL1 SER 131 H -0.20 0.13 0.03 -0.55 8.46 7.86 1faiL1 SER 131 HA -0.16 0.39 1.10 -0.75 4.49 5.07 1faiL1 SER 131 HB2 -0.10 -0.09 0.14 -0.04 3.95 3.86 1faiL1 SER 131 HB3 -0.07 0.04 -0.07 -0.04 3.93 3.79 1faiL1 VAL 132 H -0.23 0.41 0.16 -0.55 8.24 8.02 1faiL1 VAL 132 HA -0.02 0.31 0.87 -0.75 4.13 4.54 1faiL1 VAL 132 HB -0.36 -0.07 0.17 -0.04 2.12 1.82 1faiL1 VAL 132 HG13 0.43 -0.01 -0.05 -0.04 0.97 1.31 1faiL1 VAL 132 HG23 -0.40 -0.01 -0.01 -0.04 0.95 0.49 1faiL1 VAL 133 H 0.12 0.36 0.18 -0.55 8.24 8.35 1faiL1 VAL 133 HA 0.27 0.35 1.33 -0.75 4.13 5.33 1faiL1 VAL 133 HB 0.14 -0.08 -0.07 -0.04 2.12 2.07 1faiL1 VAL 133 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 1faiL1 VAL 133 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.60 1faiL1 CYS 134 H 0.27 0.44 0.23 -0.55 8.50 8.89 1faiL1 CYS 134 HA -0.10 0.39 1.15 -0.75 4.58 5.27 1faiL1 CYS 134 HB2 -0.14 -0.00 -0.11 -0.04 2.97 2.67 1faiL1 CYS 134 HB3 -0.07 -0.06 0.10 -0.04 2.97 2.89 1faiL1 PHE 135 H -0.10 0.55 0.21 -0.55 8.34 8.44 1faiL1 PHE 135 HA 0.02 0.28 1.07 -0.75 4.62 5.24 1faiL1 PHE 135 HB2 0.02 0.02 0.19 -0.04 3.15 3.34 1faiL1 PHE 135 HB3 0.05 0.00 -0.02 -0.04 3.06 3.05 1faiL1 PHE 135 HD2 0.17 0.05 -0.16 -0.04 7.28 7.31 1faiL1 PHE 135 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.36 1faiL1 PHE 135 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 1faiL1 LEU 136 H 0.07 0.53 0.07 -0.55 8.37 8.49 1faiL1 LEU 136 HA -0.01 0.04 0.59 -0.75 4.35 4.21 1faiL1 LEU 136 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 1faiL1 LEU 136 HB3 -0.16 0.02 -0.12 -0.04 1.64 1.34 1faiL1 LEU 136 HG -0.26 -0.00 -0.18 -0.04 1.64 1.16 1faiL1 LEU 136 HD13 -0.18 -0.01 -0.20 -0.04 0.93 0.51 1faiL1 LEU 136 HD23 -0.15 -0.02 -0.23 -0.04 0.89 0.44 1faiL1 ASN 137 H 0.10 0.45 -0.20 -0.55 8.53 8.33 1faiL1 ASN 137 HA 0.10 0.11 1.13 -0.75 4.76 5.34 1faiL1 ASN 137 HB2 0.09 0.40 0.08 -0.04 2.88 3.41 1faiL1 ASN 137 HB3 0.05 -0.02 -0.08 -0.04 2.79 2.70 1faiL1 ASN 137 HD21 -0.12 -0.03 -0.06 -0.04 7.03 6.78 1faiL1 ASN 137 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.67 1faiL1 ASN 138 H -0.05 0.03 0.08 -0.55 8.53 8.04 1faiL1 ASN 138 HA -0.10 -0.05 0.27 -0.75 4.76 4.13 1faiL1 ASN 138 HB2 0.03 0.09 -0.16 -0.04 2.88 2.80 1faiL1 ASN 138 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1faiL1 ASN 138 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1faiL1 ASN 138 HD22 0.02 0.05 -0.14 -0.04 7.74 7.62 1faiL1 PHE 139 H -0.44 0.38 0.13 -0.55 8.34 7.86 1faiL1 PHE 139 HA 0.06 0.11 0.51 -0.75 4.62 4.55 1faiL1 PHE 139 HB2 -0.31 0.14 -0.14 -0.04 3.15 2.80 1faiL1 PHE 139 HB3 -0.12 0.02 -0.64 -0.04 3.06 2.28 1faiL1 PHE 139 HD2 -0.04 0.04 -0.59 -0.04 7.28 6.65 1faiL1 PHE 139 HE2 0.02 0.10 -0.31 -0.04 7.38 7.14 1faiL1 PHE 139 HZ -0.08 -0.03 -0.30 -0.04 7.32 6.87 1faiL1 TYR 140 H 0.43 0.48 0.29 -0.55 8.29 8.93 1faiL1 TYR 140 HA 0.39 0.02 0.57 -0.75 4.56 4.79 1faiL1 TYR 140 HB2 0.09 0.03 -0.21 -0.04 3.06 2.93 1faiL1 TYR 140 HB3 0.14 0.00 -0.01 -0.04 2.98 3.08 1faiL1 TYR 140 HD2 0.07 0.08 -0.08 -0.04 7.15 7.18 1faiL1 TYR 140 HE2 0.09 0.05 0.07 -0.04 6.85 7.02 1faiL1 PRO 141 HA -0.74 0.11 0.41 -0.51 4.44 3.71 1faiL1 PRO 141 HB2 -0.04 -0.05 0.05 -0.04 2.28 2.20 1faiL1 PRO 141 HB3 -0.29 0.01 0.15 -0.04 2.02 1.85 1faiL1 PRO 141 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1faiL1 PRO 141 HG3 0.14 0.07 0.02 -0.04 2.03 2.21 1faiL1 PRO 141 HD2 -0.06 0.01 0.38 -0.04 3.68 3.98 1faiL1 PRO 141 HD3 0.17 0.17 0.29 -0.04 3.65 4.23 1faiL1 LYS 142 H -0.21 0.13 0.10 -0.55 8.42 7.89 1faiL1 LYS 142 HA -0.14 0.11 0.20 -0.75 4.32 3.74 1faiL1 LYS 142 HB2 -0.69 -0.01 0.11 -0.04 1.87 1.24 1faiL1 LYS 142 HB3 -0.28 -0.01 -0.01 -0.04 1.79 1.45 1faiL1 LYS 142 HG2 -0.29 0.01 0.13 -0.04 1.46 1.27 1faiL1 LYS 142 HG3 -1.36 0.04 0.06 -0.04 1.46 0.15 1faiL1 LYS 142 HD2 -0.43 0.01 0.00 -0.04 1.69 1.23 1faiL1 LYS 142 HD3 -0.34 -0.02 -0.03 -0.04 1.68 1.25 1faiL1 LYS 142 HE2 -0.65 0.01 0.03 -0.04 2.99 2.35 1faiL1 LYS 142 HE3 -0.45 -0.00 -0.00 -0.04 2.99 2.49 1faiL1 ASP 143 H 0.05 -0.06 -0.56 -0.55 8.40 7.29 1faiL1 ASP 143 HA 0.09 0.08 0.54 -0.75 4.63 4.59 1faiL1 ASP 143 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1faiL1 ASP 143 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 1faiL1 ILE 144 H 0.33 0.29 0.28 -0.55 8.25 8.61 1faiL1 ILE 144 HA 0.08 0.20 0.22 -0.75 4.18 3.93 1faiL1 ILE 144 HB -0.23 0.15 -0.15 -0.04 1.89 1.63 1faiL1 ILE 144 HG12 -0.20 -0.04 -0.19 -0.04 1.49 1.03 1faiL1 ILE 144 HG13 -0.15 0.11 -0.13 -0.04 1.21 1.01 1faiL1 ILE 144 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1faiL1 ILE 144 HD13 -0.84 -0.02 -0.19 -0.04 0.88 -0.21 1faiL1 ASN 145 H -0.01 0.46 0.21 -0.55 8.53 8.65 1faiL1 ASN 145 HA 0.08 0.08 0.68 -0.75 4.76 4.85 1faiL1 ASN 145 HB2 0.06 0.03 0.03 -0.04 2.88 2.96 1faiL1 ASN 145 HB3 0.02 0.03 0.15 -0.04 2.79 2.95 1faiL1 ASN 145 HD21 -0.00 -0.01 -0.18 -0.04 7.03 6.80 1faiL1 ASN 145 HD22 -0.02 -0.07 -0.35 -0.04 7.74 7.26 1faiL1 VAL 146 H -0.02 0.16 0.10 -0.55 8.24 7.92 1faiL1 VAL 146 HA -0.15 0.39 0.95 -0.75 4.13 4.56 1faiL1 VAL 146 HB -0.21 -0.00 -0.12 -0.04 2.12 1.75 1faiL1 VAL 146 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.78 1faiL1 VAL 146 HG23 -0.36 -0.01 -0.15 -0.04 0.95 0.38 1faiL1 LYS 147 H -0.24 0.27 0.29 -0.55 8.42 8.19 1faiL1 LYS 147 HA 0.01 0.13 0.97 -0.75 4.32 4.67 1faiL1 LYS 147 HB2 -0.06 0.07 -0.10 -0.04 1.87 1.73 1faiL1 LYS 147 HB3 -0.03 0.01 -0.14 -0.04 1.79 1.58 1faiL1 LYS 147 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1faiL1 LYS 147 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 1faiL1 LYS 147 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1faiL1 LYS 147 HD3 -0.01 -0.00 -0.12 -0.04 1.68 1.51 1faiL1 LYS 147 HE2 0.00 0.02 -0.22 -0.04 2.99 2.75 1faiL1 LYS 147 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1faiL1 TRP 148 H 0.25 0.13 0.10 -0.55 7.97 7.90 1faiL1 TRP 148 HA -0.00 0.48 1.01 -0.75 4.62 5.36 1faiL1 TRP 148 HB2 0.01 0.04 0.14 -0.04 3.23 3.38 1faiL1 TRP 148 HB3 0.02 -0.00 -0.01 -0.04 3.23 3.20 1faiL1 TRP 148 HD1 0.01 0.00 -0.09 -0.04 7.22 7.10 1faiL1 TRP 148 HE1 0.01 -0.04 -0.25 -0.04 10.20 9.88 1faiL1 TRP 148 HE3 0.07 0.02 -0.28 -0.04 7.59 7.36 1faiL1 TRP 148 HZ2 0.01 0.31 -0.05 -0.04 7.44 7.67 1faiL1 TRP 148 HZ3 0.11 -0.02 -0.27 -0.04 7.13 6.91 1faiL1 TRP 148 HH2 0.04 -0.03 -0.42 -0.04 7.19 6.74 1faiL1 LYS 149 H 0.19 0.66 0.25 -0.55 8.42 8.96 1faiL1 LYS 149 HA 0.06 0.18 0.42 -0.75 4.32 4.23 1faiL1 LYS 149 HB2 0.00 -0.09 0.07 -0.04 1.87 1.81 1faiL1 LYS 149 HB3 -0.02 0.34 -0.22 -0.04 1.79 1.85 1faiL1 LYS 149 HG2 0.00 -0.00 -0.30 -0.04 1.46 1.11 1faiL1 LYS 149 HG3 0.02 -0.04 -0.53 -0.04 1.46 0.87 1faiL1 LYS 149 HD2 -0.03 -0.02 -0.18 -0.04 1.69 1.43 1faiL1 LYS 149 HD3 -0.02 0.02 -0.14 -0.04 1.68 1.49 1faiL1 LYS 149 HE2 -0.03 -0.03 -0.12 -0.04 2.99 2.77 1faiL1 LYS 149 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 1faiL1 ILE 150 H -0.01 0.24 -0.04 -0.55 8.25 7.89 1faiL1 ILE 150 HA -0.39 0.04 0.75 -0.75 4.18 3.83 1faiL1 ILE 150 HB -0.18 0.06 0.14 -0.04 1.89 1.87 1faiL1 ILE 150 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 1faiL1 ILE 150 HG13 0.28 0.00 -0.01 -0.04 1.21 1.44 1faiL1 ILE 150 HG23 -0.68 -0.00 -0.08 -0.04 0.93 0.13 1faiL1 ILE 150 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1faiL1 ASP 151 H -0.38 0.48 0.18 -0.55 8.40 8.13 1faiL1 ASP 151 HA -0.16 0.01 0.28 -0.75 4.63 4.00 1faiL1 ASP 151 HB2 -0.08 -0.06 0.17 -0.04 2.71 2.70 1faiL1 ASP 151 HB3 -0.14 -0.01 -0.15 -0.04 2.70 2.37 1faiL1 GLY 152 H -0.05 0.08 0.11 -0.55 8.43 8.02 1faiL1 GLY 152 HA2 -0.04 0.09 0.45 -0.51 4.01 4.00 1faiL1 GLY 152 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 1faiL1 SER 153 H -0.06 0.25 -0.44 -0.55 8.46 7.66 1faiL1 SER 153 HA -0.02 0.13 0.86 -0.75 4.49 4.71 1faiL1 SER 153 HB2 -0.05 0.08 0.08 -0.04 3.95 4.02 1faiL1 SER 153 HB3 -0.02 0.05 -0.09 -0.04 3.93 3.83 1faiL1 GLU 154 H 0.00 0.09 0.15 -0.55 8.60 8.30 1faiL1 GLU 154 HA 0.05 0.29 0.61 -0.75 4.29 4.49 1faiL1 GLU 154 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.04 1faiL1 GLU 154 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1faiL1 GLU 154 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 1faiL1 GLU 154 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1faiL1 ARG 155 H 0.11 0.43 0.16 -0.55 8.46 8.61 1faiL1 ARG 155 HA 0.03 0.21 1.05 -0.75 4.34 4.87 1faiL1 ARG 155 HB2 -0.00 0.07 -0.12 -0.04 1.90 1.81 1faiL1 ARG 155 HB3 0.01 -0.07 0.12 -0.04 1.80 1.82 1faiL1 ARG 155 HG2 -0.02 -0.04 -0.27 -0.04 1.67 1.30 1faiL1 ARG 155 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.57 1faiL1 ARG 155 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1faiL1 ARG 155 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.06 1faiL1 GLN 156 H 0.04 0.26 0.01 -0.55 8.47 8.23 1faiL1 GLN 156 HA 0.07 0.08 0.93 -0.75 4.36 4.68 1faiL1 GLN 156 HB2 0.06 0.01 0.13 -0.04 2.15 2.31 1faiL1 GLN 156 HB3 0.04 0.02 0.23 -0.04 2.02 2.27 1faiL1 GLN 156 HG2 0.06 0.02 0.06 -0.04 2.40 2.50 1faiL1 GLN 156 HG3 0.06 -0.04 0.05 -0.04 2.39 2.42 1faiL1 GLN 156 HE21 0.14 0.02 0.05 -0.04 6.97 7.14 1faiL1 GLN 156 HE22 0.10 0.00 0.06 -0.04 7.69 7.81 1faiL1 ASN 157 H -0.01 0.30 -0.12 -0.55 8.53 8.15 1faiL1 ASN 157 HA -0.00 0.02 0.36 -0.75 4.76 4.38 1faiL1 ASN 157 HB2 -0.00 0.16 -0.06 -0.04 2.88 2.94 1faiL1 ASN 157 HB3 -0.03 0.00 -0.09 -0.04 2.79 2.63 1faiL1 ASN 157 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1faiL1 ASN 157 HD22 0.00 0.04 0.03 -0.04 7.74 7.78 1faiL1 GLY 158 H -0.01 0.15 0.09 -0.55 8.43 8.11 1faiL1 GLY 158 HA2 -0.03 0.04 0.35 -0.51 4.01 3.87 1faiL1 GLY 158 HA3 -0.06 0.16 0.57 -0.51 4.01 4.17 1faiL1 VAL 159 H -0.02 0.02 -0.19 -0.55 8.24 7.50 1faiL1 VAL 159 HA -0.07 0.55 0.95 -0.75 4.13 4.81 1faiL1 VAL 159 HB 0.19 -0.00 -0.03 -0.04 2.12 2.23 1faiL1 VAL 159 HG13 -0.28 0.00 -0.12 -0.04 0.97 0.54 1faiL1 VAL 159 HG23 0.10 -0.05 0.12 -0.04 0.95 1.08 1faiL1 LEU 160 H 0.01 0.60 0.06 -0.55 8.37 8.50 1faiL1 LEU 160 HA 0.07 0.07 0.80 -0.75 4.35 4.54 1faiL1 LEU 160 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 1faiL1 LEU 160 HB3 0.04 -0.00 0.16 -0.04 1.64 1.79 1faiL1 LEU 160 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 1faiL1 LEU 160 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 1faiL1 LEU 160 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 1faiL1 ASN 161 H 0.11 0.22 0.16 -0.55 8.53 8.48 1faiL1 ASN 161 HA 0.09 0.10 1.14 -0.75 4.76 5.34 1faiL1 ASN 161 HB2 -0.02 0.17 -0.00 -0.04 2.88 2.99 1faiL1 ASN 161 HB3 0.10 -0.14 -0.03 -0.04 2.79 2.69 1faiL1 ASN 161 HD21 0.13 0.01 -0.01 -0.04 7.03 7.11 1faiL1 ASN 161 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 1faiL1 SER 162 H 0.07 0.20 0.21 -0.55 8.46 8.40 1faiL1 SER 162 HA 0.15 0.13 0.89 -0.75 4.49 4.90 1faiL1 SER 162 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 1faiL1 SER 162 HB3 0.07 -0.08 0.23 -0.04 3.93 4.11 1faiL1 TRP 163 H 0.38 0.14 0.21 -0.55 7.97 8.15 1faiL1 TRP 163 HA 0.08 0.15 0.70 -0.75 4.62 4.80 1faiL1 TRP 163 HB2 0.04 -0.01 0.17 -0.04 3.23 3.39 1faiL1 TRP 163 HB3 0.03 0.02 0.07 -0.04 3.23 3.31 1faiL1 TRP 163 HD1 0.02 -0.06 0.16 -0.04 7.22 7.30 1faiL1 TRP 163 HE1 0.07 0.12 0.03 -0.04 10.20 10.38 1faiL1 TRP 163 HE3 0.05 0.01 0.01 -0.04 7.59 7.62 1faiL1 TRP 163 HZ2 0.03 0.03 0.09 -0.04 7.44 7.55 1faiL1 TRP 163 HZ3 0.04 -0.02 0.02 -0.04 7.13 7.12 1faiL1 TRP 163 HH2 0.02 0.06 0.07 -0.04 7.19 7.29 1faiL1 THR 164 H 0.54 0.24 0.25 -0.55 8.28 8.76 1faiL1 THR 164 HA 0.17 0.17 0.84 -0.75 4.39 4.82 1faiL1 THR 164 HB 0.12 0.10 0.07 -0.04 4.32 4.57 1faiL1 THR 164 HG23 0.04 -0.05 0.10 -0.04 1.22 1.27 1faiL1 ASP 165 H 0.11 0.09 0.13 -0.55 8.40 8.19 1faiL1 ASP 165 HA 0.17 0.07 0.55 -0.75 4.63 4.66 1faiL1 ASP 165 HB2 0.05 -0.06 0.08 -0.04 2.71 2.74 1faiL1 ASP 165 HB3 0.04 0.11 -0.10 -0.04 2.70 2.72 1faiL1 GLN 166 H 0.14 0.11 0.11 -0.55 8.47 8.29 1faiL1 GLN 166 HA -0.60 0.30 0.59 -0.75 4.36 3.90 1faiL1 GLN 166 HB2 0.05 -0.03 0.12 -0.04 2.15 2.25 1faiL1 GLN 166 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.06 1faiL1 GLN 166 HG2 -0.21 -0.09 -0.21 -0.04 2.40 1.85 1faiL1 GLN 166 HG3 -0.83 0.08 -0.16 -0.04 2.39 1.45 1faiL1 GLN 166 HE21 0.39 0.13 0.10 -0.04 6.97 7.55 1faiL1 GLN 166 HE22 0.28 -0.06 0.04 -0.04 7.69 7.92 1faiL1 ASP 167 H -0.20 0.61 0.15 -0.55 8.40 8.41 1faiL1 ASP 167 HA -0.05 0.00 0.28 -0.75 4.63 4.11 1faiL1 ASP 167 HB2 -0.10 0.21 0.07 -0.04 2.71 2.85 1faiL1 ASP 167 HB3 -0.09 -0.22 -0.01 -0.04 2.70 2.34 1faiL1 SER 168 H -0.02 0.11 0.15 -0.55 8.46 8.16 1faiL1 SER 168 HA 0.00 0.19 0.26 -0.75 4.49 4.19 1faiL1 SER 168 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1faiL1 SER 168 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 1faiL1 LYS 169 H -0.01 -0.06 -0.13 -0.55 8.42 7.66 1faiL1 LYS 169 HA 0.01 0.16 0.51 -0.75 4.32 4.25 1faiL1 LYS 169 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1faiL1 LYS 169 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1faiL1 LYS 169 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 1faiL1 LYS 169 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.44 1faiL1 LYS 169 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 1faiL1 LYS 169 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 1faiL1 LYS 169 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1faiL1 LYS 169 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1faiL1 ASP 170 H -0.03 -0.04 -0.13 -0.55 8.40 7.64 1faiL1 ASP 170 HA -0.04 0.33 0.98 -0.75 4.63 5.15 1faiL1 ASP 170 HB2 -0.03 0.08 0.09 -0.04 2.71 2.81 1faiL1 ASP 170 HB3 -0.03 -0.02 -0.14 -0.04 2.70 2.47 1faiL1 SER 171 H -0.04 0.44 -0.23 -0.55 8.46 8.07 1faiL1 SER 171 HA -0.08 0.13 0.21 -0.75 4.49 3.99 1faiL1 SER 171 HB2 -0.11 0.09 -0.42 -0.04 3.95 3.48 1faiL1 SER 171 HB3 -0.07 0.02 0.08 -0.04 3.93 3.91 1faiL1 THR 172 H -0.11 -0.10 -0.53 -0.55 8.28 6.99 1faiL1 THR 172 HA -0.02 0.31 0.91 -0.75 4.39 4.83 1faiL1 THR 172 HB -0.10 -0.08 0.01 -0.04 4.32 4.10 1faiL1 THR 172 HG23 0.03 0.08 -0.26 -0.04 1.22 1.04 1faiL1 TYR 173 H -0.30 0.60 0.28 -0.55 8.29 8.32 1faiL1 TYR 173 HA -0.14 0.27 1.00 -0.75 4.56 4.94 1faiL1 TYR 173 HB2 -0.69 0.04 -0.01 -0.04 3.06 2.37 1faiL1 TYR 173 HB3 -0.11 0.05 0.02 -0.04 2.98 2.90 1faiL1 TYR 173 HD2 -0.01 0.21 -0.18 -0.04 7.15 7.13 1faiL1 TYR 173 HE2 -0.08 -0.11 -0.01 -0.04 6.85 6.60 1faiL1 SER 174 H -0.03 0.18 0.14 -0.55 8.46 8.20 1faiL1 SER 174 HA -0.18 0.26 0.87 -0.75 4.49 4.67 1faiL1 SER 174 HB2 -0.07 0.03 0.04 -0.04 3.95 3.91 1faiL1 SER 174 HB3 -0.07 0.02 0.16 -0.04 3.93 3.99 1faiL1 MET 175 H 0.01 0.30 0.14 -0.55 8.47 8.38 1faiL1 MET 175 HA -0.10 0.23 0.71 -0.75 4.52 4.61 1faiL1 MET 175 HB2 -0.25 0.07 -0.42 -0.04 2.15 1.50 1faiL1 MET 175 HB3 -0.10 -0.04 -0.09 -0.04 2.03 1.76 1faiL1 MET 175 HG2 -0.38 0.01 -0.45 -0.04 2.63 1.77 1faiL1 MET 175 HG3 -0.66 0.03 -0.20 -0.04 2.56 1.69 1faiL1 MET 175 HE3 -0.42 -0.02 -0.23 -0.04 2.10 1.39 1faiL1 SER 176 H -0.03 0.60 0.25 -0.55 8.46 8.74 1faiL1 SER 176 HA 0.26 0.22 0.79 -0.75 4.49 5.01 1faiL1 SER 176 HB2 0.07 0.01 0.05 -0.04 3.95 4.03 1faiL1 SER 176 HB3 0.09 -0.13 0.22 -0.04 3.93 4.07 1faiL1 SER 177 H 0.23 0.44 0.24 -0.55 8.46 8.82 1faiL1 SER 177 HA 0.16 0.14 0.83 -0.75 4.49 4.87 1faiL1 SER 177 HB2 0.03 0.04 -0.21 -0.04 3.95 3.77 1faiL1 SER 177 HB3 0.23 -0.08 0.12 -0.04 3.93 4.17 1faiL1 THR 178 H 0.15 0.52 0.05 -0.55 8.28 8.45 1faiL1 THR 178 HA 0.13 0.18 1.07 -0.75 4.39 5.01 1faiL1 THR 178 HB 0.04 0.10 0.22 -0.04 4.32 4.64 1faiL1 THR 178 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1faiL1 LEU 179 H -0.23 0.64 0.35 -0.55 8.37 8.58 1faiL1 LEU 179 HA -0.37 0.30 0.89 -0.75 4.35 4.42 1faiL1 LEU 179 HB2 -1.90 -0.04 0.02 -0.04 1.64 -0.32 1faiL1 LEU 179 HB3 -1.18 0.05 0.23 -0.04 1.64 0.70 1faiL1 LEU 179 HG -0.95 -0.04 -0.06 -0.04 1.64 0.55 1faiL1 LEU 179 HD13 -0.34 -0.03 -0.17 -0.04 0.93 0.35 1faiL1 LEU 179 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1faiL1 THR 180 H -0.17 0.59 0.27 -0.55 8.28 8.42 1faiL1 THR 180 HA -0.13 0.24 1.15 -0.75 4.39 4.89 1faiL1 THR 180 HB -0.06 -0.05 0.26 -0.04 4.32 4.43 1faiL1 THR 180 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1faiL1 LEU 181 H -0.13 0.32 0.25 -0.55 8.37 8.26 1faiL1 LEU 181 HA -0.02 0.11 0.73 -0.75 4.35 4.41 1faiL1 LEU 181 HB2 -0.09 0.04 0.04 -0.04 1.64 1.59 1faiL1 LEU 181 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.57 1faiL1 LEU 181 HG 0.09 -0.10 0.01 -0.04 1.64 1.61 1faiL1 LEU 181 HD13 -0.04 0.03 -0.15 -0.04 0.93 0.73 1faiL1 LEU 181 HD23 0.24 0.01 -0.16 -0.04 0.89 0.94 1faiL1 THR 182 H 0.04 0.07 0.18 -0.55 8.28 8.02 1faiL1 THR 182 HA -0.00 0.29 1.02 -0.75 4.39 4.94 1faiL1 THR 182 HB 0.02 0.08 0.12 -0.04 4.32 4.50 1faiL1 THR 182 HG23 0.01 0.05 0.04 -0.04 1.22 1.27 1faiL1 LYS 183 H 0.02 0.45 -0.07 -0.55 8.42 8.27 1faiL1 LYS 183 HA 0.13 0.08 0.20 -0.75 4.32 3.98 1faiL1 LYS 183 HB2 0.03 0.10 -0.01 -0.04 1.87 1.95 1faiL1 LYS 183 HB3 0.04 -0.00 0.05 -0.04 1.79 1.84 1faiL1 LYS 183 HG2 0.09 -0.04 0.02 -0.04 1.46 1.49 1faiL1 LYS 183 HG3 0.04 0.10 0.01 -0.04 1.46 1.57 1faiL1 LYS 183 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.54 1faiL1 LYS 183 HD3 0.05 -0.03 -0.53 -0.04 1.68 1.13 1faiL1 LYS 183 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1faiL1 LYS 183 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 1faiL1 ASP 184 H 0.05 0.06 -0.31 -0.55 8.40 7.65 1faiL1 ASP 184 HA 0.04 0.18 0.66 -0.75 4.63 4.75 1faiL1 ASP 184 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 1faiL1 ASP 184 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 1faiL1 GLU 185 H 0.07 0.03 -0.06 -0.55 8.60 8.10 1faiL1 GLU 185 HA 0.08 0.09 0.42 -0.75 4.29 4.13 1faiL1 GLU 185 HB2 0.09 -0.17 0.24 -0.04 2.09 2.21 1faiL1 GLU 185 HB3 0.17 0.05 0.00 -0.04 1.99 2.17 1faiL1 GLU 185 HG2 0.08 0.01 0.04 -0.04 2.34 2.42 1faiL1 GLU 185 HG3 0.07 -0.01 0.06 -0.04 2.34 2.41 1faiL1 TYR 186 H 0.24 0.45 -0.13 -0.55 8.29 8.29 1faiL1 TYR 186 HA 0.32 0.03 0.38 -0.75 4.56 4.54 1faiL1 TYR 186 HB2 -0.00 -0.10 -0.06 -0.04 3.06 2.85 1faiL1 TYR 186 HB3 0.03 0.10 -0.04 -0.04 2.98 3.03 1faiL1 TYR 186 HD2 -0.20 0.02 -0.04 -0.04 7.15 6.88 1faiL1 TYR 186 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1faiL1 GLU 187 H 0.11 0.35 -0.31 -0.55 8.60 8.19 1faiL1 GLU 187 HA -0.14 0.01 0.29 -0.75 4.29 3.69 1faiL1 GLU 187 HB2 0.04 0.31 0.38 -0.04 2.09 2.78 1faiL1 GLU 187 HB3 -0.01 -0.05 0.11 -0.04 1.99 1.99 1faiL1 GLU 187 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 1faiL1 GLU 187 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1faiL1 ARG 188 H -0.08 0.33 -0.93 -0.55 8.46 7.24 1faiL1 ARG 188 HA -0.16 0.13 0.92 -0.75 4.34 4.48 1faiL1 ARG 188 HB2 -0.18 0.18 0.08 -0.04 1.90 1.95 1faiL1 ARG 188 HB3 -0.45 -0.09 0.14 -0.04 1.80 1.36 1faiL1 ARG 188 HG2 -0.13 -0.09 0.07 -0.04 1.67 1.49 1faiL1 ARG 188 HG3 -0.11 0.07 0.14 -0.04 1.67 1.73 1faiL1 ARG 188 HD2 -0.05 -0.08 -0.04 -0.04 3.22 3.02 1faiL1 ARG 188 HD3 -0.05 0.06 -0.16 -0.04 3.22 3.02 1faiL1 HIS 189 H -0.07 0.62 0.12 -0.55 8.41 8.54 1faiL1 HIS 189 HA -0.09 0.05 0.69 -0.75 4.63 4.54 1faiL1 HIS 189 HB2 -0.07 0.05 0.00 -0.04 3.26 3.21 1faiL1 HIS 189 HB3 -0.28 -0.11 -0.02 -0.04 3.20 2.74 1faiL1 HIS 189 HD2 -0.07 -0.07 0.02 -0.04 6.97 6.80 1faiL1 HIS 189 HE1 0.03 -0.10 -0.06 -0.04 7.75 7.57 1faiL1 ASN 190 H -0.05 0.07 0.11 -0.55 8.53 8.10 1faiL1 ASN 190 HA -0.01 0.15 0.97 -0.75 4.76 5.11 1faiL1 ASN 190 HB2 -0.03 0.07 0.04 -0.04 2.88 2.92 1faiL1 ASN 190 HB3 -0.05 -0.07 0.23 -0.04 2.79 2.86 1faiL1 ASN 190 HD21 0.01 0.50 0.01 -0.04 7.03 7.50 1faiL1 ASN 190 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1faiL1 SER 191 H -0.12 0.07 0.18 -0.55 8.46 8.04 1faiL1 SER 191 HA -0.16 0.24 0.72 -0.75 4.49 4.53 1faiL1 SER 191 HB2 -0.13 -0.09 0.14 -0.04 3.95 3.83 1faiL1 SER 191 HB3 -0.13 0.09 -0.05 -0.04 3.93 3.80 1faiL1 TYR 192 H -0.49 0.50 0.43 -0.55 8.29 8.18 1faiL1 TYR 192 HA -0.10 0.23 1.12 -0.75 4.56 5.05 1faiL1 TYR 192 HB2 -1.18 -0.02 0.10 -0.04 3.06 1.92 1faiL1 TYR 192 HB3 0.03 -0.03 -0.07 -0.04 2.98 2.87 1faiL1 TYR 192 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.94 1faiL1 TYR 192 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.80 1faiL1 THR 193 H 0.20 0.31 0.10 -0.55 8.28 8.34 1faiL1 THR 193 HA -0.00 0.45 1.36 -0.75 4.39 5.45 1faiL1 THR 193 HB -0.01 -0.07 0.11 -0.04 4.32 4.32 1faiL1 THR 193 HG23 -0.06 -0.00 -0.28 -0.04 1.22 0.84 1faiL1 CYS 194 H -0.19 0.41 0.22 -0.55 8.50 8.40 1faiL1 CYS 194 HA -1.13 0.08 0.71 -0.75 4.58 3.48 1faiL1 CYS 194 HB2 -1.08 0.00 -0.04 -0.04 2.97 1.81 1faiL1 CYS 194 HB3 -0.38 -0.02 0.07 -0.04 2.97 2.59 1faiL1 GLU 195 H -0.43 0.08 0.17 -0.55 8.60 7.87 1faiL1 GLU 195 HA -0.17 0.21 1.09 -0.75 4.29 4.66 1faiL1 GLU 195 HB2 -0.12 0.00 -0.26 -0.04 2.09 1.67 1faiL1 GLU 195 HB3 -0.13 0.08 0.15 -0.04 1.99 2.05 1faiL1 GLU 195 HG2 -0.08 -0.04 -0.38 -0.04 2.34 1.80 1faiL1 GLU 195 HG3 -0.08 0.07 -0.15 -0.04 2.34 2.14 1faiL1 ALA 196 H -0.13 0.60 0.25 -0.55 8.40 8.57 1faiL1 ALA 196 HA -0.13 0.34 1.37 -0.75 4.34 5.16 1faiL1 ALA 196 HB3 -0.17 -0.02 -0.03 -0.04 1.41 1.15 1faiL1 THR 197 H -0.07 0.71 0.34 -0.55 8.28 8.70 1faiL1 THR 197 HA -0.02 0.19 1.06 -0.75 4.39 4.86 1faiL1 THR 197 HB -0.01 0.02 -0.05 -0.04 4.32 4.24 1faiL1 THR 197 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1faiL1 HIS 198 H 0.03 0.33 0.10 -0.55 8.41 8.33 1faiL1 HIS 198 HA -0.06 0.21 0.93 -0.75 4.63 4.96 1faiL1 HIS 198 HB2 -0.18 -0.01 -0.22 -0.04 3.26 2.81 1faiL1 HIS 198 HB3 -0.07 0.01 -0.04 -0.04 3.20 3.05 1faiL1 HIS 198 HD2 0.03 -0.05 -0.01 -0.04 6.97 6.89 1faiL1 HIS 198 HE1 0.21 0.20 -0.21 -0.04 7.75 7.91 1faiL1 LYS 199 H -0.48 0.26 0.13 -0.55 8.42 7.77 1faiL1 LYS 199 HA -0.13 0.04 0.37 -0.75 4.32 3.84 1faiL1 LYS 199 HB2 -0.19 -0.00 0.18 -0.04 1.87 1.82 1faiL1 LYS 199 HB3 -0.63 0.05 0.23 -0.04 1.79 1.40 1faiL1 LYS 199 HG2 -0.08 0.01 0.10 -0.04 1.46 1.45 1faiL1 LYS 199 HG3 -0.11 0.04 -0.18 -0.04 1.46 1.17 1faiL1 LYS 199 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 1faiL1 LYS 199 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1faiL1 LYS 199 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.85 1faiL1 LYS 199 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1faiL1 THR 200 H -0.34 0.10 -0.32 -0.55 8.28 7.17 1faiL1 THR 200 HA -0.01 0.06 0.31 -0.75 4.39 4.00 1faiL1 THR 200 HB 0.09 -0.02 0.07 -0.04 4.32 4.41 1faiL1 THR 200 HG23 0.08 -0.02 -0.04 -0.04 1.22 1.21 1faiL1 SER 201 H -0.02 0.47 -0.43 -0.55 8.46 7.93 1faiL1 SER 201 HA 0.01 -0.07 0.50 -0.75 4.49 4.17 1faiL1 SER 201 HB2 0.03 0.09 -0.26 -0.04 3.95 3.77 1faiL1 SER 201 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1faiL1 THR 202 H -0.00 0.16 0.09 -0.55 8.28 7.98 1faiL1 THR 202 HA -0.01 0.14 0.58 -0.75 4.39 4.35 1faiL1 THR 202 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1faiL1 THR 202 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1faiL1 SER 203 H -0.00 0.07 -0.40 -0.55 8.46 7.57 1faiL1 SER 203 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1faiL1 SER 203 HB2 -0.01 0.09 -0.04 -0.04 3.95 3.95 1faiL1 SER 203 HB3 -0.01 0.01 0.00 -0.04 3.93 3.89 1faiL1 PRO 204 HA -0.03 0.21 0.61 -0.51 4.44 4.71 1faiL1 PRO 204 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 1faiL1 PRO 204 HB3 -0.04 0.03 -0.11 -0.04 2.02 1.86 1faiL1 PRO 204 HG2 -0.02 0.01 -0.02 -0.04 2.03 1.95 1faiL1 PRO 204 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.97 1faiL1 PRO 204 HD2 -0.02 0.14 -0.02 -0.04 3.68 3.74 1faiL1 PRO 204 HD3 -0.02 0.16 -0.23 -0.04 3.65 3.52 1faiL1 ILE 205 H -0.04 0.34 0.30 -0.55 8.25 8.29 1faiL1 ILE 205 HA -0.04 0.10 0.68 -0.75 4.18 4.17 1faiL1 ILE 205 HB -0.07 -0.12 0.15 -0.04 1.89 1.81 1faiL1 ILE 205 HG12 -0.03 0.03 0.08 -0.04 1.49 1.53 1faiL1 ILE 205 HG13 -0.02 0.07 0.09 -0.04 1.21 1.31 1faiL1 ILE 205 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 1faiL1 ILE 205 HD13 -0.04 -0.01 0.15 -0.04 0.88 0.94 1faiL1 VAL 206 H -0.05 0.22 0.12 -0.55 8.24 7.99 1faiL1 VAL 206 HA -0.10 0.22 1.03 -0.75 4.13 4.54 1faiL1 VAL 206 HB -0.06 0.03 -0.06 -0.04 2.12 1.98 1faiL1 VAL 206 HG13 -0.05 0.03 -0.28 -0.04 0.97 0.63 1faiL1 VAL 206 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.77 1faiL1 LYS 207 H -0.12 0.79 0.24 -0.55 8.42 8.77 1faiL1 LYS 207 HA -0.05 0.10 0.89 -0.75 4.32 4.50 1faiL1 LYS 207 HB2 -0.15 0.05 0.04 -0.04 1.87 1.77 1faiL1 LYS 207 HB3 -0.09 -0.06 -0.01 -0.04 1.79 1.59 1faiL1 LYS 207 HG2 -0.09 -0.03 -0.43 -0.04 1.46 0.86 1faiL1 LYS 207 HG3 -0.10 -0.06 -0.31 -0.04 1.46 0.94 1faiL1 LYS 207 HD2 -0.05 -0.05 0.13 -0.04 1.69 1.68 1faiL1 LYS 207 HD3 -0.05 0.29 0.19 -0.04 1.68 2.08 1faiL1 LYS 207 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1faiL1 LYS 207 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1faiL1 SER 208 H 0.01 0.18 0.17 -0.55 8.46 8.27 1faiL1 SER 208 HA 0.01 0.51 1.12 -0.75 4.49 5.38 1faiL1 SER 208 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.84 1faiL1 SER 208 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 1faiL1 PHE 209 H -0.14 0.40 0.34 -0.55 8.34 8.39 1faiL1 PHE 209 HA 0.05 0.06 0.19 -0.75 4.62 4.16 1faiL1 PHE 209 HB2 0.08 0.01 0.08 -0.04 3.15 3.28 1faiL1 PHE 209 HB3 0.06 0.17 0.17 -0.04 3.06 3.42 1faiL1 PHE 209 HD2 0.13 0.05 -0.45 -0.04 7.28 6.97 1faiL1 PHE 209 HE2 0.23 0.03 -0.17 -0.04 7.38 7.43 1faiL1 PHE 209 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1faiL1 ASN 210 H 0.21 0.21 0.05 -0.55 8.53 8.46 1faiL1 ASN 210 HA 0.02 0.10 0.72 -0.75 4.76 4.84 1faiL1 ASN 210 HB2 0.08 0.02 0.08 -0.04 2.88 3.01 1faiL1 ASN 210 HB3 0.05 0.06 -0.16 -0.04 2.79 2.70 1faiL1 ASN 210 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 1faiL1 ASN 210 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1faiL1 ARG 211 H 0.10 0.51 -0.13 -0.55 8.46 8.39 1faiL1 ARG 211 HA 0.32 0.04 0.37 -0.75 4.34 4.31 1faiL1 ARG 211 HB2 0.20 0.11 0.22 -0.04 1.90 2.40 1faiL1 ARG 211 HB3 0.04 -0.23 0.40 -0.04 1.80 1.97 1faiL1 ARG 211 HG2 -0.20 -0.08 -0.04 -0.04 1.67 1.31 1faiL1 ARG 211 HG3 -0.33 0.22 0.11 -0.04 1.67 1.63 1faiL1 ARG 211 HD2 -0.03 -0.18 0.05 -0.04 3.22 3.02 1faiL1 ARG 211 HD3 -0.04 -0.09 -0.09 -0.04 3.22 2.96 1faiL1 ASN 212 H 0.02 0.13 -0.13 -0.55 8.53 8.00 1faiL1 ASN 212 HA 0.05 0.08 1.62 -0.75 4.76 5.76 1faiL1 ASN 212 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 1faiL1 ASN 212 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1faiL1 ASN 212 HD21 0.02 -0.10 0.04 -0.04 7.03 6.96 1faiL1 ASN 212 HD22 0.03 0.15 -0.00 -0.04 7.74 7.87 1faiL1 GLU 213 H 0.07 0.37 -0.03 -0.55 8.60 8.46 1faiL1 GLU 213 HA 0.03 0.03 0.06 -0.75 4.29 3.66 1faiL1 GLU 213 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 1faiL1 GLU 213 HB3 0.08 0.17 0.02 -0.04 1.99 2.22 1faiL1 GLU 213 HG2 0.03 -0.01 0.09 -0.04 2.34 2.42 1faiL1 GLU 213 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 1faiL1 CYS 214 H 0.06 0.12 0.31 -0.55 8.50 8.44 1faiL1 CYS 214 HA 0.04 0.11 0.41 -0.75 4.58 4.37 1faiL1 CYS 214 HB2 0.04 -0.03 0.11 -0.04 2.97 3.04 1faiL1 CYS 214 HB3 0.04 0.10 0.03 -0.04 2.97 3.10