============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 1 1.000 10.197 79.678 11.679 -99.200 -91.000 PHE 11 1.000 24.805 93.680 -2.976 -99.200 -91.000 PHE 71 1.000 46.096 82.150 -6.172 -99.200 -91.000 TYR 95 0.840 39.784 93.977 -10.012 -99.200 -91.000 PHE 99 1.000 45.493 96.729 2.673 -99.200 -91.000 PHE 118 1.000 36.544 97.732 1.532 -99.200 -91.000 TYR 121 0.840 42.357 103.372 -7.170 -99.200 -91.000 TYR 146 0.840 32.084 103.195 6.075 -99.200 -91.000 TYR 149 0.840 36.550 96.275 12.403 -99.200 -91.000 PHE 166 1.000 25.888 94.062 2.049 -99.200 -91.000 PHE 175 1.000 30.440 91.594 7.389 -99.200 -91.000 TYR 191 0.840 30.120 122.352 14.973 -99.200 -91.000 TYR 197 0.840 44.005 120.033 15.482 -99.200 -91.000 PHE 201 1.000 39.819 124.836 12.990 -99.200 -91.000 TYR 208 0.840 29.938 125.204 7.976 -99.200 -91.000 PHE 214 1.000 27.548 132.247 19.350 -99.200 -91.000 TYR 222 0.840 23.906 122.653 11.219 -99.200 -91.000 TYR 226 0.840 37.117 115.183 15.579 -99.200 -91.000 HIS 235 0.900 28.041 103.908 9.673 -99.200 -91.000 TYR 240 0.840 20.966 112.104 13.530 -99.200 -91.000 PHE 244 1.000 35.471 113.805 9.260 -99.200 -91.000 TYR 246 0.840 42.247 116.335 10.601 -99.200 -91.000 TYR 261 0.840 46.769 104.957 3.076 -99.200 -91.000 TYR 268 0.840 33.214 104.697 -5.644 -99.200 -91.000 HIS 293 0.900 52.276 105.324 2.429 -99.200 -91.000 TYR 313 0.840 37.288 126.684 2.405 -99.200 -91.000 HIS 316 0.900 36.227 134.069 4.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fbpA1 PHE 6 HA 0.00 -0.05 0.20 -0.75 4.62 4.02 1fbpA1 PHE 6 HB2 0.00 -0.01 0.15 -0.04 3.15 3.25 1fbpA1 PHE 6 HB3 0.00 -0.00 0.04 -0.04 3.06 3.06 1fbpA1 PHE 6 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 1fbpA1 PHE 6 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1fbpA1 PHE 6 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1fbpA1 ASP 7 H 0.07 0.24 0.17 -0.55 8.40 8.33 1fbpA1 ASP 7 HA 0.07 0.13 0.55 -0.75 4.63 4.63 1fbpA1 ASP 7 HB2 0.05 -0.17 -0.05 -0.04 2.71 2.49 1fbpA1 ASP 7 HB3 0.07 0.22 -0.18 -0.04 2.70 2.76 1fbpA1 THR 8 H 0.04 0.26 -0.06 -0.55 8.28 7.97 1fbpA1 THR 8 HA 0.03 0.15 0.67 -0.75 4.39 4.47 1fbpA1 THR 8 HB 0.03 0.00 0.12 -0.04 4.32 4.44 1fbpA1 THR 8 HG23 0.03 0.00 -0.08 -0.04 1.22 1.14 1fbpA1 ASN 9 H 0.02 0.25 -0.24 -0.55 8.53 8.01 1fbpA1 ASN 9 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 1fbpA1 ASN 9 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 1fbpA1 ASN 9 HA 0.03 -0.00 0.27 -0.75 4.76 4.30 1fbpA1 ASN 9 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 1fbpA1 ASN 9 HB3 0.02 0.05 0.12 -0.04 2.79 2.95 1fbpA1 ILE 10 H 0.04 0.03 -0.07 -0.55 8.25 7.71 1fbpA1 ILE 10 HA 0.05 0.04 0.45 -0.75 4.18 3.96 1fbpA1 ILE 10 HB 0.05 0.02 -0.05 -0.04 1.89 1.87 1fbpA1 ILE 10 HG12 0.03 -0.12 -0.32 -0.04 1.49 1.04 1fbpA1 ILE 10 HG13 0.04 0.06 -0.12 -0.04 1.21 1.15 1fbpA1 ILE 10 HG23 0.03 -0.00 0.03 -0.04 0.93 0.95 1fbpA1 ILE 10 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1fbpA1 VAL 11 H 0.07 0.55 0.42 -0.55 8.24 8.73 1fbpA1 VAL 11 HA 0.12 0.12 1.06 -0.75 4.13 4.68 1fbpA1 VAL 11 HB 0.11 0.01 0.27 -0.04 2.12 2.46 1fbpA1 VAL 11 HG13 0.29 0.00 -0.03 -0.04 0.97 1.19 1fbpA1 VAL 11 HG23 0.09 0.01 -0.06 -0.04 0.95 0.94 1fbpA1 THR 12 H 0.11 0.19 0.08 -0.55 8.28 8.11 1fbpA1 THR 12 HA 0.15 0.25 0.77 -0.75 4.39 4.81 1fbpA1 THR 12 HB 0.08 -0.04 0.08 -0.04 4.32 4.40 1fbpA1 THR 12 HG23 0.06 0.05 -0.17 -0.04 1.22 1.12 1fbpA1 LEU 13 H 0.09 0.62 0.24 -0.55 8.37 8.78 1fbpA1 LEU 13 HA -0.40 0.08 0.35 -0.75 4.35 3.62 1fbpA1 LEU 13 HB2 -0.42 0.04 0.06 -0.04 1.64 1.29 1fbpA1 LEU 13 HB3 -0.11 -0.06 0.14 -0.04 1.64 1.57 1fbpA1 LEU 13 HG -0.30 -0.01 -0.24 -0.04 1.64 1.05 1fbpA1 LEU 13 HD13 -1.24 0.00 -0.08 -0.04 0.93 -0.43 1fbpA1 LEU 13 HD23 -0.47 0.02 -0.06 -0.04 0.89 0.34 1fbpA1 THR 14 H 0.00 0.12 -0.09 -0.55 8.28 7.77 1fbpA1 THR 14 HA -0.02 0.07 0.31 -0.75 4.39 3.99 1fbpA1 THR 14 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1fbpA1 THR 14 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1fbpA1 ARG 15 H 0.05 0.05 -0.29 -0.55 8.46 7.72 1fbpA1 ARG 15 HA 0.03 0.05 0.40 -0.75 4.34 4.07 1fbpA1 ARG 15 HB2 0.05 0.01 0.13 -0.04 1.90 2.05 1fbpA1 ARG 15 HB3 0.10 0.02 0.19 -0.04 1.80 2.07 1fbpA1 ARG 15 HG2 0.07 0.00 -0.19 -0.04 1.67 1.50 1fbpA1 ARG 15 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1fbpA1 ARG 15 HD2 0.05 0.02 0.11 -0.04 3.22 3.36 1fbpA1 ARG 15 HD3 0.08 0.06 0.23 -0.04 3.22 3.56 1fbpA1 PHE 16 H 0.21 0.51 -0.12 -0.55 8.34 8.39 1fbpA1 PHE 16 HA 0.05 -0.00 0.34 -0.75 4.62 4.25 1fbpA1 PHE 16 HB2 0.17 0.01 0.02 -0.04 3.15 3.31 1fbpA1 PHE 16 HB3 -0.00 0.10 0.11 -0.04 3.06 3.22 1fbpA1 PHE 16 HD2 0.06 0.01 -0.17 -0.04 7.28 7.14 1fbpA1 PHE 16 HE2 0.09 0.01 -0.11 -0.04 7.38 7.32 1fbpA1 PHE 16 HZ 0.11 0.02 -0.12 -0.04 7.32 7.29 1fbpA1 VAL 17 H 0.13 0.65 -0.12 -0.55 8.24 8.34 1fbpA1 VAL 17 HA -0.02 0.02 0.43 -0.75 4.13 3.81 1fbpA1 VAL 17 HB -0.02 0.11 0.06 -0.04 2.12 2.23 1fbpA1 VAL 17 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1fbpA1 VAL 17 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 1fbpA1 MET 18 H -0.02 0.58 -0.10 -0.55 8.47 8.38 1fbpA1 MET 18 HA -0.03 -0.04 0.39 -0.75 4.52 4.08 1fbpA1 MET 18 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1fbpA1 MET 18 HB3 -0.01 0.11 0.21 -0.04 2.03 2.29 1fbpA1 MET 18 HG2 -0.01 0.00 -0.01 -0.04 2.63 2.57 1fbpA1 MET 18 HG3 -0.02 -0.01 -0.13 -0.04 2.56 2.37 1fbpA1 MET 18 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 1fbpA1 GLU 19 H -0.05 0.69 0.01 -0.55 8.60 8.71 1fbpA1 GLU 19 HA -0.05 0.00 0.43 -0.75 4.29 3.92 1fbpA1 GLU 19 HB2 -0.12 0.10 0.14 -0.04 2.09 2.16 1fbpA1 GLU 19 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.81 1fbpA1 GLU 19 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 1fbpA1 GLU 19 HG3 -0.02 0.04 0.04 -0.04 2.34 2.37 1fbpA1 GLN 20 H -0.23 0.62 -0.19 -0.55 8.47 8.12 1fbpA1 GLN 20 HE21 -0.17 0.01 -0.05 -0.04 6.97 6.72 1fbpA1 GLN 20 HE22 -0.59 0.01 -0.03 -0.04 7.69 7.03 1fbpA1 GLN 20 HA -0.15 0.02 0.37 -0.75 4.36 3.84 1fbpA1 GLN 20 HB2 -0.21 0.08 0.09 -0.04 2.15 2.07 1fbpA1 GLN 20 HB3 -0.14 -0.06 0.05 -0.04 2.02 1.83 1fbpA1 GLN 20 HG2 -0.91 0.30 0.09 -0.04 2.40 1.83 1fbpA1 GLN 20 HG3 -0.67 -0.06 -0.04 -0.04 2.39 1.57 1fbpA1 GLY 21 H -0.08 0.52 -0.31 -0.55 8.43 8.02 1fbpA1 GLY 21 HA2 -0.03 -0.00 0.54 -0.51 4.01 4.01 1fbpA1 GLY 21 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.75 1fbpA1 ARG 22 H -0.05 0.50 -0.11 -0.55 8.46 8.25 1fbpA1 ARG 22 HA -0.02 0.05 0.53 -0.75 4.34 4.14 1fbpA1 ARG 22 HB2 -0.03 0.12 0.25 -0.04 1.90 2.19 1fbpA1 ARG 22 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.77 1fbpA1 ARG 22 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.64 1fbpA1 ARG 22 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1fbpA1 ARG 22 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1fbpA1 ARG 22 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.09 1fbpA1 LYS 23 H -0.05 0.57 0.01 -0.55 8.42 8.40 1fbpA1 LYS 23 HA -0.02 0.03 0.32 -0.75 4.32 3.90 1fbpA1 LYS 23 HB2 -0.05 0.05 0.11 -0.04 1.87 1.93 1fbpA1 LYS 23 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1fbpA1 LYS 23 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.39 1fbpA1 LYS 23 HG3 -0.05 0.18 0.08 -0.04 1.46 1.62 1fbpA1 LYS 23 HD2 -0.09 -0.02 -0.09 -0.04 1.69 1.45 1fbpA1 LYS 23 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 1fbpA1 LYS 23 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1fbpA1 LYS 23 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1fbpA1 ALA 24 H -0.03 0.30 -0.37 -0.55 8.40 7.76 1fbpA1 ALA 24 HA -0.00 0.16 0.73 -0.75 4.34 4.48 1fbpA1 ALA 24 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1fbpA1 ARG 25 H -0.01 0.42 -0.56 -0.55 8.46 7.76 1fbpA1 ARG 25 HA -0.00 0.07 0.36 -0.75 4.34 4.02 1fbpA1 ARG 25 HB2 0.01 0.08 -0.04 -0.04 1.90 1.91 1fbpA1 ARG 25 HB3 0.00 -0.07 0.20 -0.04 1.80 1.89 1fbpA1 ARG 25 HG2 -0.00 0.03 0.06 -0.04 1.67 1.72 1fbpA1 ARG 25 HG3 -0.00 0.07 -0.13 -0.04 1.67 1.56 1fbpA1 ARG 25 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1fbpA1 ARG 25 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1fbpA1 GLY 26 H -0.00 0.54 -0.01 -0.55 8.43 8.42 1fbpA1 GLY 26 HA2 0.03 0.13 0.54 -0.51 4.01 4.20 1fbpA1 GLY 26 HA3 0.02 -0.14 0.36 -0.51 4.01 3.73 1fbpA1 THR 27 H 0.03 0.19 0.22 -0.55 8.28 8.17 1fbpA1 THR 27 HA 0.01 0.20 0.59 -0.75 4.39 4.44 1fbpA1 THR 27 HB 0.05 -0.12 0.20 -0.04 4.32 4.40 1fbpA1 THR 27 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 1fbpA1 GLY 28 H 0.02 0.07 -0.47 -0.55 8.43 7.50 1fbpA1 GLY 28 HA2 -0.00 -0.04 0.25 -0.51 4.01 3.71 1fbpA1 GLY 28 HA3 0.01 0.28 0.69 -0.51 4.01 4.48 1fbpA1 GLU 29 H 0.05 0.03 -0.13 -0.55 8.60 8.00 1fbpA1 GLU 29 HA 0.06 0.28 0.64 -0.75 4.29 4.52 1fbpA1 GLU 29 HB2 0.09 0.09 0.05 -0.04 2.09 2.27 1fbpA1 GLU 29 HB3 0.18 -0.10 0.15 -0.04 1.99 2.18 1fbpA1 GLU 29 HG2 0.27 -0.04 -0.03 -0.04 2.34 2.50 1fbpA1 GLU 29 HG3 0.12 0.16 0.07 -0.04 2.34 2.65 1fbpA1 MET 30 H 0.05 0.06 0.05 -0.55 8.47 8.08 1fbpA1 MET 30 HA -0.29 0.14 0.42 -0.75 4.52 4.03 1fbpA1 MET 30 HB2 -0.04 0.01 0.11 -0.04 2.15 2.18 1fbpA1 MET 30 HB3 -0.10 0.04 -0.11 -0.04 2.03 1.83 1fbpA1 MET 30 HG2 -0.40 -0.04 0.05 -0.04 2.63 2.20 1fbpA1 MET 30 HG3 -1.02 0.04 -0.01 -0.04 2.56 1.54 1fbpA1 MET 30 HE3 -0.14 -0.01 -0.10 -0.04 2.10 1.81 1fbpA1 THR 31 H -0.04 0.02 -0.28 -0.55 8.28 7.44 1fbpA1 THR 31 HA -0.06 0.06 0.42 -0.75 4.39 4.06 1fbpA1 THR 31 HB -0.02 0.09 -0.00 -0.04 4.32 4.35 1fbpA1 THR 31 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.02 1fbpA1 GLN 32 H -0.02 0.38 -0.32 -0.55 8.47 7.96 1fbpA1 GLN 32 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 1fbpA1 GLN 32 HE22 0.06 0.23 0.09 -0.04 7.69 8.03 1fbpA1 GLN 32 HA -0.02 -0.02 0.29 -0.75 4.36 3.86 1fbpA1 GLN 32 HB2 0.02 0.11 0.23 -0.04 2.15 2.47 1fbpA1 GLN 32 HB3 0.02 0.10 0.06 -0.04 2.02 2.16 1fbpA1 GLN 32 HG2 0.00 -0.09 0.09 -0.04 2.40 2.36 1fbpA1 GLN 32 HG3 0.02 0.08 0.10 -0.04 2.39 2.55 1fbpA1 LEU 33 H -0.06 0.58 -0.17 -0.55 8.37 8.17 1fbpA1 LEU 33 HA -0.09 0.05 0.50 -0.75 4.35 4.06 1fbpA1 LEU 33 HB2 -0.11 0.07 0.08 -0.04 1.64 1.64 1fbpA1 LEU 33 HB3 -0.21 0.10 0.14 -0.04 1.64 1.63 1fbpA1 LEU 33 HG -0.20 -0.03 -0.23 -0.04 1.64 1.13 1fbpA1 LEU 33 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1fbpA1 LEU 33 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.48 1fbpA1 LEU 34 H -0.14 0.68 -0.10 -0.55 8.37 8.26 1fbpA1 LEU 34 HA -0.22 -0.01 0.41 -0.75 4.35 3.77 1fbpA1 LEU 34 HB2 -0.11 0.10 0.13 -0.04 1.64 1.72 1fbpA1 LEU 34 HB3 -0.14 -0.08 -0.02 -0.04 1.64 1.36 1fbpA1 LEU 34 HG -0.15 0.11 -0.01 -0.04 1.64 1.55 1fbpA1 LEU 34 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.74 1fbpA1 LEU 34 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.59 1fbpA1 ASN 35 H -0.09 0.59 -0.35 -0.55 8.53 8.12 1fbpA1 ASN 35 HD21 -0.03 -0.06 -0.10 -0.04 7.03 6.81 1fbpA1 ASN 35 HD22 -0.02 0.05 -0.13 -0.04 7.74 7.59 1fbpA1 ASN 35 HA -0.08 -0.04 0.48 -0.75 4.76 4.37 1fbpA1 ASN 35 HB2 -0.05 0.17 0.10 -0.04 2.88 3.07 1fbpA1 ASN 35 HB3 -0.04 -0.03 -0.03 -0.04 2.79 2.65 1fbpA1 SER 36 H -0.08 0.61 -0.05 -0.55 8.46 8.39 1fbpA1 SER 36 HA -0.07 -0.00 0.48 -0.75 4.49 4.15 1fbpA1 SER 36 HB2 -0.11 0.08 0.15 -0.04 3.95 4.03 1fbpA1 SER 36 HB3 -0.09 0.04 -0.10 -0.04 3.93 3.74 1fbpA1 LEU 37 H -0.20 0.60 -0.14 -0.55 8.37 8.08 1fbpA1 LEU 37 HA -0.24 0.03 0.34 -0.75 4.35 3.73 1fbpA1 LEU 37 HB2 -0.41 0.09 0.02 -0.04 1.64 1.30 1fbpA1 LEU 37 HB3 -0.49 -0.06 -0.18 -0.04 1.64 0.87 1fbpA1 LEU 37 HG -1.22 -0.03 -0.12 -0.04 1.64 0.23 1fbpA1 LEU 37 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.42 1fbpA1 LEU 37 HD23 -0.33 0.01 -0.11 -0.04 0.89 0.41 1fbpA1 CYS 38 H -0.18 0.46 -0.31 -0.55 8.50 7.92 1fbpA1 CYS 38 HA -0.11 -0.05 0.40 -0.75 4.58 4.07 1fbpA1 CYS 38 HB2 -0.19 0.01 0.09 -0.04 2.97 2.84 1fbpA1 CYS 38 HB3 -0.08 0.23 0.17 -0.04 2.97 3.25 1fbpA1 THR 39 H -0.04 0.55 -0.16 -0.55 8.28 8.08 1fbpA1 THR 39 HA 0.02 0.02 0.40 -0.75 4.39 4.07 1fbpA1 THR 39 HB -0.04 0.12 0.13 -0.04 4.32 4.49 1fbpA1 THR 39 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1fbpA1 ALA 40 H -0.05 0.48 -0.29 -0.55 8.40 7.99 1fbpA1 ALA 40 HA -0.04 0.03 0.29 -0.75 4.34 3.86 1fbpA1 ALA 40 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 1fbpA1 VAL 41 H 0.01 0.65 -0.11 -0.55 8.24 8.24 1fbpA1 VAL 41 HA 0.15 -0.02 0.29 -0.75 4.13 3.79 1fbpA1 VAL 41 HB 0.11 0.13 0.09 -0.04 2.12 2.40 1fbpA1 VAL 41 HG13 0.39 -0.02 -0.13 -0.04 0.97 1.17 1fbpA1 VAL 41 HG23 0.10 -0.00 -0.03 -0.04 0.95 0.98 1fbpA1 LYS 42 H 0.13 0.48 -0.32 -0.55 8.42 8.16 1fbpA1 LYS 42 HA 0.04 -0.01 0.53 -0.75 4.32 4.13 1fbpA1 LYS 42 HB2 0.03 0.15 0.11 -0.04 1.87 2.13 1fbpA1 LYS 42 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1fbpA1 LYS 42 HG2 -0.10 -0.11 -0.08 -0.04 1.46 1.13 1fbpA1 LYS 42 HG3 0.28 0.20 0.02 -0.04 1.46 1.92 1fbpA1 LYS 42 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 1fbpA1 LYS 42 HD3 -0.02 -0.10 -0.15 -0.04 1.68 1.36 1fbpA1 LYS 42 HE2 0.08 0.00 -0.17 -0.04 2.99 2.86 1fbpA1 LYS 42 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1fbpA1 ALA 43 H 0.01 0.54 -0.13 -0.55 8.40 8.27 1fbpA1 ALA 43 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1fbpA1 ALA 43 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1fbpA1 ILE 44 H -0.03 0.64 -0.09 -0.55 8.25 8.22 1fbpA1 ILE 44 HA -0.11 0.02 0.38 -0.75 4.18 3.72 1fbpA1 ILE 44 HB -0.08 0.03 0.09 -0.04 1.89 1.89 1fbpA1 ILE 44 HG12 -0.03 -0.07 -0.00 -0.04 1.49 1.35 1fbpA1 ILE 44 HG13 -0.02 0.14 0.02 -0.04 1.21 1.31 1fbpA1 ILE 44 HG23 -0.22 0.00 -0.08 -0.04 0.93 0.59 1fbpA1 ILE 44 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 1fbpA1 SER 45 H -0.12 0.68 -0.10 -0.55 8.46 8.38 1fbpA1 SER 45 HA -0.48 -0.04 0.29 -0.75 4.49 3.51 1fbpA1 SER 45 HB2 0.12 0.09 0.15 -0.04 3.95 4.26 1fbpA1 SER 45 HB3 -0.02 0.06 0.16 -0.04 3.93 4.08 1fbpA1 THR 46 H -0.07 0.51 -0.17 -0.55 8.28 7.99 1fbpA1 THR 46 HA -0.05 -0.01 0.37 -0.75 4.39 3.94 1fbpA1 THR 46 HB -0.05 0.12 0.11 -0.04 4.32 4.47 1fbpA1 THR 46 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 1fbpA1 ALA 47 H -0.09 0.44 -0.17 -0.55 8.40 8.03 1fbpA1 ALA 47 HA -0.05 0.08 0.51 -0.75 4.34 4.13 1fbpA1 ALA 47 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.36 1fbpA1 VAL 48 H -0.16 0.57 -0.20 -0.55 8.24 7.90 1fbpA1 VAL 48 HA -0.07 -0.01 0.45 -0.75 4.13 3.75 1fbpA1 VAL 48 HB -0.29 0.15 0.10 -0.04 2.12 2.03 1fbpA1 VAL 48 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1fbpA1 VAL 48 HG23 -0.22 -0.04 -0.06 -0.04 0.95 0.59 1fbpA1 ARG 49 H -0.07 0.48 -0.18 -0.55 8.46 8.14 1fbpA1 ARG 49 HA -0.02 0.06 0.48 -0.75 4.34 4.10 1fbpA1 ARG 49 HB2 -0.04 0.13 0.09 -0.04 1.90 2.05 1fbpA1 ARG 49 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 1fbpA1 ARG 49 HG2 -0.01 -0.09 -0.03 -0.04 1.67 1.50 1fbpA1 ARG 49 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.64 1fbpA1 ARG 49 HD2 0.01 -0.02 -0.17 -0.04 3.22 3.00 1fbpA1 ARG 49 HD3 -0.03 0.37 0.03 -0.04 3.22 3.54 1fbpA1 LYS 50 H -0.03 0.42 -0.48 -0.55 8.42 7.77 1fbpA1 LYS 50 HA -0.01 0.10 0.76 -0.75 4.32 4.41 1fbpA1 LYS 50 HB2 -0.02 0.03 0.25 -0.04 1.87 2.08 1fbpA1 LYS 50 HB3 -0.02 0.03 0.09 -0.04 1.79 1.85 1fbpA1 LYS 50 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.37 1fbpA1 LYS 50 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.23 1fbpA1 LYS 50 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1fbpA1 LYS 50 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.65 1fbpA1 LYS 50 HE2 -0.02 -0.10 0.00 -0.04 2.99 2.83 1fbpA1 LYS 50 HE3 -0.02 0.02 0.05 -0.04 2.99 2.99 1fbpA1 ALA 51 H -0.01 0.19 -0.29 -0.55 8.40 7.74 1fbpA1 ALA 51 HA -0.02 0.28 0.48 -0.75 4.34 4.33 1fbpA1 ALA 51 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 1fbpA1 GLY 52 H -0.01 0.25 -0.84 -0.55 8.43 7.28 1fbpA1 GLY 52 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 1fbpA1 GLY 52 HA3 -0.01 0.07 0.67 -0.51 4.01 4.24 1fbpA1 ILE 53 H -0.01 0.29 0.03 -0.55 8.25 8.01 1fbpA1 ILE 53 HA -0.01 -0.09 0.06 -0.75 4.18 3.39 1fbpA1 ILE 53 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1fbpA1 ILE 53 HG12 -0.01 -0.09 -0.00 -0.04 1.49 1.35 1fbpA1 ILE 53 HG13 -0.01 0.28 0.11 -0.04 1.21 1.56 1fbpA1 ILE 53 HG23 -0.01 -0.04 0.05 -0.04 0.93 0.90 1fbpA1 ILE 53 HD13 -0.01 -0.07 -0.30 -0.04 0.88 0.46 1fbpA1 ASP 68 HA 0.00 0.01 0.15 -0.75 4.63 4.04 1fbpA1 ASP 68 HB2 0.00 -0.29 0.20 -0.04 2.71 2.58 1fbpA1 ASP 68 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 1fbpA1 GLN 69 H 0.00 -0.02 0.08 -0.55 8.47 7.98 1fbpA1 GLN 69 HE21 -0.02 0.08 -0.03 -0.04 6.97 6.96 1fbpA1 GLN 69 HE22 -0.01 0.26 -0.02 -0.04 7.69 7.88 1fbpA1 GLN 69 HA -0.00 0.27 0.91 -0.75 4.36 4.79 1fbpA1 GLN 69 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.14 1fbpA1 GLN 69 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1fbpA1 GLN 69 HG2 -0.00 -0.00 0.13 -0.04 2.40 2.48 1fbpA1 GLN 69 HG3 -0.01 0.23 0.15 -0.04 2.39 2.73 1fbpA1 VAL 70 H 0.00 0.02 -0.09 -0.55 8.24 7.62 1fbpA1 VAL 70 HA 0.01 0.19 0.71 -0.75 4.13 4.28 1fbpA1 VAL 70 HB 0.01 -0.11 0.22 -0.04 2.12 2.20 1fbpA1 VAL 70 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1fbpA1 VAL 70 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 1fbpA1 LYS 71 H 0.01 0.17 0.01 -0.55 8.42 8.05 1fbpA1 LYS 71 HA 0.00 -0.11 0.16 -0.75 4.32 3.62 1fbpA1 LYS 71 HB2 0.00 0.13 0.21 -0.04 1.87 2.17 1fbpA1 LYS 71 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1fbpA1 LYS 71 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1fbpA1 LYS 71 HG3 0.01 -0.07 0.10 -0.04 1.46 1.46 1fbpA1 LYS 71 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1fbpA1 LYS 71 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1fbpA1 LYS 71 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 1fbpA1 LYS 71 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1fbpA1 LYS 72 H 0.00 -0.05 0.28 -0.55 8.42 8.10 1fbpA1 LYS 72 HA 0.00 -0.01 0.21 -0.75 4.32 3.77 1fbpA1 LYS 72 HB2 -0.00 0.54 0.53 -0.04 1.87 2.90 1fbpA1 LYS 72 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.80 1fbpA1 LYS 72 HG2 -0.00 -0.12 0.05 -0.04 1.46 1.35 1fbpA1 LYS 72 HG3 -0.00 0.11 0.07 -0.04 1.46 1.60 1fbpA1 LYS 72 HD2 -0.00 -0.18 -0.10 -0.04 1.69 1.36 1fbpA1 LYS 72 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1fbpA1 LYS 72 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1fbpA1 LYS 72 HE3 -0.01 0.07 -0.10 -0.04 2.99 2.91 1fbpA1 LEU 73 H 0.00 0.54 -0.24 -0.55 8.37 8.12 1fbpA1 LEU 73 HA -0.01 0.08 0.52 -0.75 4.35 4.19 1fbpA1 LEU 73 HB2 -0.01 0.22 0.20 -0.04 1.64 2.01 1fbpA1 LEU 73 HB3 -0.00 -0.05 0.20 -0.04 1.64 1.75 1fbpA1 LEU 73 HG -0.02 -0.14 -0.11 -0.04 1.64 1.32 1fbpA1 LEU 73 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1fbpA1 LEU 73 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1fbpA1 ASP 74 H 0.01 0.43 -0.06 -0.55 8.40 8.23 1fbpA1 ASP 74 HA 0.02 0.10 0.28 -0.75 4.63 4.28 1fbpA1 ASP 74 HB2 0.01 -0.00 -0.02 -0.04 2.71 2.66 1fbpA1 ASP 74 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 1fbpA1 VAL 75 H 0.01 -0.08 -0.34 -0.55 8.24 7.29 1fbpA1 VAL 75 HA 0.01 0.02 0.35 -0.75 4.13 3.75 1fbpA1 VAL 75 HB 0.00 0.22 0.17 -0.04 2.12 2.47 1fbpA1 VAL 75 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1fbpA1 VAL 75 HG23 0.00 -0.03 -0.00 -0.04 0.95 0.88 1fbpA1 LEU 76 H 0.00 0.70 -0.09 -0.55 8.37 8.43 1fbpA1 LEU 76 HA -0.00 -0.02 0.22 -0.75 4.35 3.79 1fbpA1 LEU 76 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 1fbpA1 LEU 76 HB3 -0.01 0.13 0.16 -0.04 1.64 1.88 1fbpA1 LEU 76 HG -0.02 -0.05 -0.26 -0.04 1.64 1.26 1fbpA1 LEU 76 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1fbpA1 LEU 76 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1fbpA1 SER 77 H 0.01 0.63 -0.22 -0.55 8.46 8.33 1fbpA1 SER 77 HA 0.00 0.03 0.39 -0.75 4.49 4.16 1fbpA1 SER 77 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1fbpA1 SER 77 HB3 0.06 0.01 -0.08 -0.04 3.93 3.88 1fbpA1 ASN 78 H 0.04 0.56 -0.23 -0.55 8.53 8.35 1fbpA1 ASN 78 HD21 0.04 -0.04 -0.11 -0.04 7.03 6.87 1fbpA1 ASN 78 HD22 0.03 0.07 -0.06 -0.04 7.74 7.74 1fbpA1 ASN 78 HA 0.17 -0.08 0.34 -0.75 4.76 4.44 1fbpA1 ASN 78 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 1fbpA1 ASN 78 HB3 0.04 0.13 0.21 -0.04 2.79 3.13 1fbpA1 ASP 79 H 0.03 0.62 -0.03 -0.55 8.40 8.47 1fbpA1 ASP 79 HA 0.02 -0.06 0.27 -0.75 4.63 4.10 1fbpA1 ASP 79 HB2 0.00 0.15 0.14 -0.04 2.71 2.96 1fbpA1 ASP 79 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.63 1fbpA1 LEU 80 H -0.01 0.75 -0.09 -0.55 8.37 8.48 1fbpA1 LEU 80 HA -0.03 0.01 0.51 -0.75 4.35 4.08 1fbpA1 LEU 80 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 1fbpA1 LEU 80 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 1fbpA1 LEU 80 HG -0.02 0.19 0.01 -0.04 1.64 1.78 1fbpA1 LEU 80 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1fbpA1 LEU 80 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1fbpA1 VAL 81 H -0.05 0.64 -0.07 -0.55 8.24 8.21 1fbpA1 VAL 81 HA -0.20 0.01 0.38 -0.75 4.13 3.56 1fbpA1 VAL 81 HB -0.25 0.05 0.14 -0.04 2.12 2.02 1fbpA1 VAL 81 HG13 -1.03 -0.02 -0.15 -0.04 0.97 -0.28 1fbpA1 VAL 81 HG23 -0.08 0.04 0.02 -0.04 0.95 0.88 1fbpA1 ILE 82 H -0.04 0.66 -0.03 -0.55 8.25 8.29 1fbpA1 ILE 82 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1fbpA1 ILE 82 HB 0.03 0.09 0.08 -0.04 1.89 2.04 1fbpA1 ILE 82 HG12 0.26 -0.05 -0.05 -0.04 1.49 1.60 1fbpA1 ILE 82 HG13 0.24 0.07 0.03 -0.04 1.21 1.51 1fbpA1 ILE 82 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 1fbpA1 ILE 82 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.83 1fbpA1 ASN 83 H -0.04 0.64 -0.08 -0.55 8.53 8.51 1fbpA1 ASN 83 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1fbpA1 ASN 83 HD22 -0.02 0.38 0.06 -0.04 7.74 8.12 1fbpA1 ASN 83 HA -0.05 -0.03 0.19 -0.75 4.76 4.12 1fbpA1 ASN 83 HB2 -0.03 0.12 0.16 -0.04 2.88 3.09 1fbpA1 ASN 83 HB3 -0.04 -0.03 -0.05 -0.04 2.79 2.64 1fbpA1 VAL 84 H -0.07 0.59 -0.12 -0.55 8.24 8.08 1fbpA1 VAL 84 HA -0.06 0.02 0.43 -0.75 4.13 3.77 1fbpA1 VAL 84 HB -0.10 0.17 0.15 -0.04 2.12 2.30 1fbpA1 VAL 84 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.75 1fbpA1 VAL 84 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.85 1fbpA1 LEU 85 H -0.13 0.62 -0.21 -0.55 8.37 8.10 1fbpA1 LEU 85 HA -0.11 -0.00 0.35 -0.75 4.35 3.83 1fbpA1 LEU 85 HB2 -0.13 0.13 0.12 -0.04 1.64 1.71 1fbpA1 LEU 85 HB3 -0.09 -0.10 -0.10 -0.04 1.64 1.31 1fbpA1 LEU 85 HG -0.28 0.13 -0.00 -0.04 1.64 1.45 1fbpA1 LEU 85 HD13 -0.27 -0.04 -0.13 -0.04 0.93 0.46 1fbpA1 LEU 85 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 1fbpA1 LYS 86 H -0.09 0.71 -0.04 -0.55 8.42 8.45 1fbpA1 LYS 86 HA -0.13 -0.03 0.45 -0.75 4.32 3.87 1fbpA1 LYS 86 HB2 -0.10 0.16 0.16 -0.04 1.87 2.05 1fbpA1 LYS 86 HB3 -0.16 -0.04 -0.00 -0.04 1.79 1.55 1fbpA1 LYS 86 HG2 -0.07 -0.07 -0.01 -0.04 1.46 1.27 1fbpA1 LYS 86 HG3 -0.05 0.07 -0.01 -0.04 1.46 1.43 1fbpA1 LYS 86 HD2 -0.05 0.03 -0.06 -0.04 1.69 1.57 1fbpA1 LYS 86 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 1fbpA1 LYS 86 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1fbpA1 LYS 86 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1fbpA1 SER 87 H -0.13 0.54 -0.20 -0.55 8.46 8.13 1fbpA1 SER 87 HA -0.29 -0.01 0.30 -0.75 4.49 3.74 1fbpA1 SER 87 HB2 -0.05 0.19 0.13 -0.04 3.95 4.18 1fbpA1 SER 87 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 1fbpA1 SER 88 H -0.10 0.45 -0.69 -0.55 8.46 7.58 1fbpA1 SER 88 HA 0.04 0.07 0.45 -0.75 4.49 4.30 1fbpA1 SER 88 HB2 -0.00 -0.11 -0.19 -0.04 3.95 3.61 1fbpA1 SER 88 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 1fbpA1 PHE 89 H -0.20 0.48 -0.07 -0.55 8.34 8.00 1fbpA1 PHE 89 HA 0.01 0.34 0.40 -0.75 4.62 4.62 1fbpA1 PHE 89 HB2 0.00 0.16 0.10 -0.04 3.15 3.37 1fbpA1 PHE 89 HB3 0.01 -0.01 0.17 -0.04 3.06 3.19 1fbpA1 PHE 89 HD2 0.00 0.15 -0.09 -0.04 7.28 7.30 1fbpA1 PHE 89 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1fbpA1 PHE 89 HZ -0.00 -0.09 -0.06 -0.04 7.32 7.13 1fbpA1 ALA 90 H 0.03 0.08 -0.16 -0.55 8.40 7.80 1fbpA1 ALA 90 HA 0.13 0.19 0.91 -0.75 4.34 4.82 1fbpA1 ALA 90 HB3 0.09 -0.00 -0.02 -0.04 1.41 1.44 1fbpA1 THR 91 H 0.02 0.29 0.03 -0.55 8.28 8.07 1fbpA1 THR 91 HA 0.13 0.22 1.03 -0.75 4.39 5.01 1fbpA1 THR 91 HB 0.07 0.05 -0.01 -0.04 4.32 4.40 1fbpA1 THR 91 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.98 1fbpA1 CYS 92 H 0.06 0.66 0.30 -0.55 8.50 8.98 1fbpA1 CYS 92 HA 0.02 0.17 0.89 -0.75 4.58 4.91 1fbpA1 CYS 92 HB2 0.01 -0.08 0.07 -0.04 2.97 2.93 1fbpA1 CYS 92 HB3 0.01 0.28 0.04 -0.04 2.97 3.26 1fbpA1 VAL 93 H 0.06 0.25 0.29 -0.55 8.24 8.30 1fbpA1 VAL 93 HA 0.04 0.35 0.88 -0.75 4.13 4.64 1fbpA1 VAL 93 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 1fbpA1 VAL 93 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.67 1fbpA1 VAL 93 HG23 0.01 0.02 -0.30 -0.04 0.95 0.65 1fbpA1 LEU 94 H 0.06 0.66 0.31 -0.55 8.37 8.85 1fbpA1 LEU 94 HA 0.18 0.28 1.05 -0.75 4.35 5.11 1fbpA1 LEU 94 HB2 0.14 -0.09 0.09 -0.04 1.64 1.74 1fbpA1 LEU 94 HB3 0.41 0.01 -0.00 -0.04 1.64 2.02 1fbpA1 LEU 94 HG 0.08 -0.02 -0.35 -0.04 1.64 1.30 1fbpA1 LEU 94 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 1fbpA1 LEU 94 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1fbpA1 VAL 95 H 0.06 0.70 0.37 -0.55 8.24 8.82 1fbpA1 VAL 95 HA -0.06 0.13 0.97 -0.75 4.13 4.41 1fbpA1 VAL 95 HB 0.05 -0.02 0.16 -0.04 2.12 2.28 1fbpA1 VAL 95 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 1fbpA1 VAL 95 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1fbpA1 THR 96 H -0.19 0.24 0.13 -0.55 8.28 7.90 1fbpA1 THR 96 HA -0.99 0.45 1.07 -0.75 4.39 4.17 1fbpA1 THR 96 HB -0.20 -0.19 -0.02 -0.04 4.32 3.87 1fbpA1 THR 96 HG23 -0.25 -0.09 0.09 -0.04 1.22 0.93 1fbpA1 GLU 97 H -0.70 0.33 0.33 -0.55 8.60 8.02 1fbpA1 GLU 97 HA -0.45 0.13 0.56 -0.75 4.29 3.78 1fbpA1 GLU 97 HB2 -0.46 -0.01 0.17 -0.04 2.09 1.75 1fbpA1 GLU 97 HB3 -0.22 -0.10 0.22 -0.04 1.99 1.84 1fbpA1 GLU 97 HG2 -0.06 -0.02 -0.09 -0.04 2.34 2.13 1fbpA1 GLU 97 HG3 -0.06 0.10 0.05 -0.04 2.34 2.38 1fbpA1 GLU 98 H -0.17 0.01 -0.07 -0.55 8.60 7.82 1fbpA1 GLU 98 HA -0.08 0.09 0.19 -0.75 4.29 3.74 1fbpA1 GLU 98 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.98 1fbpA1 GLU 98 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1fbpA1 GLU 98 HG2 -0.04 -0.08 0.07 -0.04 2.34 2.25 1fbpA1 GLU 98 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 1fbpA1 ASP 99 H -0.07 0.18 -0.38 -0.55 8.40 7.59 1fbpA1 ASP 99 HA -0.00 0.12 0.98 -0.75 4.63 4.97 1fbpA1 ASP 99 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.72 1fbpA1 ASP 99 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1fbpA1 LYS 100 H 0.02 0.12 0.16 -0.55 8.42 8.17 1fbpA1 LYS 100 HA 0.08 0.10 0.39 -0.75 4.32 4.13 1fbpA1 LYS 100 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1fbpA1 LYS 100 HB3 0.04 -0.03 0.16 -0.04 1.79 1.91 1fbpA1 LYS 100 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.43 1fbpA1 LYS 100 HG3 0.03 0.01 0.06 -0.04 1.46 1.51 1fbpA1 LYS 100 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1fbpA1 LYS 100 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1fbpA1 LYS 100 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1fbpA1 LYS 100 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1fbpA1 ASN 101 H 0.06 0.05 -0.09 -0.55 8.53 8.00 1fbpA1 ASN 101 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1fbpA1 ASN 101 HD22 0.01 -0.06 0.08 -0.04 7.74 7.74 1fbpA1 ASN 101 HA 0.04 0.14 0.73 -0.75 4.76 4.92 1fbpA1 ASN 101 HB2 0.03 -0.02 0.05 -0.04 2.88 2.89 1fbpA1 ASN 101 HB3 0.02 0.10 0.08 -0.04 2.79 2.95 1fbpA1 ALA 102 H -0.00 0.04 0.15 -0.55 8.40 8.03 1fbpA1 ALA 102 HA -0.01 0.16 0.69 -0.75 4.34 4.44 1fbpA1 ALA 102 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 1fbpA1 ILE 103 H 0.02 0.66 0.34 -0.55 8.25 8.72 1fbpA1 ILE 103 HA 0.02 0.11 0.70 -0.75 4.18 4.25 1fbpA1 ILE 103 HB 0.07 -0.06 0.17 -0.04 1.89 2.03 1fbpA1 ILE 103 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.46 1fbpA1 ILE 103 HG13 0.03 0.04 -0.07 -0.04 1.21 1.17 1fbpA1 ILE 103 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 1fbpA1 ILE 103 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 1fbpA1 ILE 104 H 0.01 0.21 0.09 -0.55 8.25 8.02 1fbpA1 ILE 104 HA 0.02 0.21 0.89 -0.75 4.18 4.55 1fbpA1 ILE 104 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 1fbpA1 ILE 104 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1fbpA1 ILE 104 HG13 0.00 0.04 -0.03 -0.04 1.21 1.19 1fbpA1 ILE 104 HG23 0.01 0.06 -0.03 -0.04 0.93 0.93 1fbpA1 ILE 104 HD13 0.01 -0.04 -0.40 -0.04 0.88 0.40 1fbpA1 VAL 105 H 0.01 0.71 0.08 -0.55 8.24 8.49 1fbpA1 VAL 105 HA -0.01 -0.01 0.49 -0.75 4.13 3.85 1fbpA1 VAL 105 HB 0.00 0.10 -0.06 -0.04 2.12 2.12 1fbpA1 VAL 105 HG13 -0.05 0.07 -0.15 -0.04 0.97 0.80 1fbpA1 VAL 105 HG23 0.00 -0.02 -0.37 -0.04 0.95 0.52 1fbpA1 GLU 106 H -0.02 0.07 0.12 -0.55 8.60 8.22 1fbpA1 GLU 106 HA 0.00 0.14 0.45 -0.75 4.29 4.12 1fbpA1 GLU 106 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 1fbpA1 GLU 106 HB3 0.00 -0.00 0.10 -0.04 1.99 2.06 1fbpA1 GLU 106 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1fbpA1 GLU 106 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1fbpA1 PRO 107 HA 0.02 0.15 0.33 -0.51 4.44 4.43 1fbpA1 PRO 107 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 1fbpA1 PRO 107 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1fbpA1 PRO 107 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 1fbpA1 PRO 107 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1fbpA1 PRO 107 HD2 0.02 0.04 0.21 -0.04 3.68 3.90 1fbpA1 PRO 107 HD3 0.01 0.16 0.28 -0.04 3.65 4.06 1fbpA1 GLU 108 H 0.04 0.05 -0.22 -0.55 8.60 7.92 1fbpA1 GLU 108 HA 0.08 0.12 0.48 -0.75 4.29 4.21 1fbpA1 GLU 108 HB2 0.13 0.04 -0.14 -0.04 2.09 2.08 1fbpA1 GLU 108 HB3 0.13 0.03 0.05 -0.04 1.99 2.16 1fbpA1 GLU 108 HG2 0.06 0.02 0.00 -0.04 2.34 2.38 1fbpA1 GLU 108 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 1fbpA1 LYS 109 H 0.02 0.24 -0.27 -0.55 8.42 7.86 1fbpA1 LYS 109 HA 0.04 0.19 0.68 -0.75 4.32 4.48 1fbpA1 LYS 109 HB2 -0.15 -0.06 0.06 -0.04 1.87 1.68 1fbpA1 LYS 109 HB3 -0.51 0.11 0.14 -0.04 1.79 1.49 1fbpA1 LYS 109 HG2 -0.37 0.08 -0.12 -0.04 1.46 1.00 1fbpA1 LYS 109 HG3 -0.04 -0.14 -0.09 -0.04 1.46 1.14 1fbpA1 LYS 109 HD2 -0.14 -0.07 -0.01 -0.04 1.69 1.43 1fbpA1 LYS 109 HD3 -0.27 0.04 -0.11 -0.04 1.68 1.30 1fbpA1 LYS 109 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1fbpA1 LYS 109 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 1fbpA1 ARG 110 H 0.06 0.13 -0.51 -0.55 8.46 7.58 1fbpA1 ARG 110 HA 0.02 0.14 0.32 -0.75 4.34 4.06 1fbpA1 ARG 110 HB2 0.04 0.08 0.08 -0.04 1.90 2.05 1fbpA1 ARG 110 HB3 0.02 0.05 -0.11 -0.04 1.80 1.72 1fbpA1 ARG 110 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 1fbpA1 ARG 110 HG3 0.01 0.05 -0.49 -0.04 1.67 1.21 1fbpA1 ARG 110 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1fbpA1 ARG 110 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1fbpA1 GLY 111 H 0.04 0.45 -0.13 -0.55 8.43 8.25 1fbpA1 GLY 111 HA2 0.06 0.20 0.72 -0.51 4.01 4.49 1fbpA1 GLY 111 HA3 0.09 -0.10 0.12 -0.51 4.01 3.61 1fbpA1 LYS 112 H 0.00 0.13 0.08 -0.55 8.42 8.08 1fbpA1 LYS 112 HA -0.08 0.27 0.63 -0.75 4.32 4.38 1fbpA1 LYS 112 HB2 -0.20 0.04 0.19 -0.04 1.87 1.86 1fbpA1 LYS 112 HB3 -0.11 0.03 0.02 -0.04 1.79 1.68 1fbpA1 LYS 112 HG2 -0.33 -0.04 0.05 -0.04 1.46 1.10 1fbpA1 LYS 112 HG3 -1.00 -0.04 -0.15 -0.04 1.46 0.23 1fbpA1 LYS 112 HD2 -0.24 0.02 0.05 -0.04 1.69 1.48 1fbpA1 LYS 112 HD3 -0.12 0.06 0.04 -0.04 1.68 1.61 1fbpA1 LYS 112 HE2 0.00 -0.07 0.03 -0.04 2.99 2.92 1fbpA1 LYS 112 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 1fbpA1 TYR 113 H 0.09 0.36 -0.06 -0.55 8.29 8.13 1fbpA1 TYR 113 HA 0.05 0.27 1.15 -0.75 4.56 5.28 1fbpA1 TYR 113 HB2 0.02 0.21 0.16 -0.04 3.06 3.41 1fbpA1 TYR 113 HB3 0.04 0.01 -0.00 -0.04 2.98 2.99 1fbpA1 TYR 113 HD2 0.03 0.17 -0.07 -0.04 7.15 7.24 1fbpA1 TYR 113 HE2 0.02 -0.06 -0.08 -0.04 6.85 6.69 1fbpA1 VAL 114 H 0.22 0.82 0.37 -0.55 8.24 9.11 1fbpA1 VAL 114 HA 0.13 0.14 0.87 -0.75 4.13 4.51 1fbpA1 VAL 114 HB 0.24 0.03 0.08 -0.04 2.12 2.42 1fbpA1 VAL 114 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 1fbpA1 VAL 114 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 1fbpA1 VAL 115 H 0.17 0.49 0.32 -0.55 8.24 8.67 1fbpA1 VAL 115 HA 0.17 0.33 1.15 -0.75 4.13 5.02 1fbpA1 VAL 115 HB 0.22 -0.07 0.08 -0.04 2.12 2.31 1fbpA1 VAL 115 HG13 0.15 0.01 -0.09 -0.04 0.97 1.00 1fbpA1 VAL 115 HG23 0.07 0.01 -0.21 -0.04 0.95 0.78 1fbpA1 CYS 116 H 0.19 0.74 0.38 -0.55 8.50 9.27 1fbpA1 CYS 116 HA 0.12 0.13 0.93 -0.75 4.58 5.01 1fbpA1 CYS 116 HB2 0.15 0.03 0.21 -0.04 2.97 3.33 1fbpA1 CYS 116 HB3 0.22 -0.03 -0.14 -0.04 2.97 2.97 1fbpA1 PHE 117 H -0.35 0.74 0.38 -0.55 8.34 8.55 1fbpA1 PHE 117 HA 0.13 0.30 0.97 -0.75 4.62 5.26 1fbpA1 PHE 117 HB2 0.11 0.04 -0.01 -0.04 3.15 3.25 1fbpA1 PHE 117 HB3 0.14 0.01 -0.08 -0.04 3.06 3.08 1fbpA1 PHE 117 HD2 0.04 -0.03 -0.32 -0.04 7.28 6.93 1fbpA1 PHE 117 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 1fbpA1 PHE 117 HZ -0.01 -0.01 -0.15 -0.04 7.32 7.12 1fbpA1 ASP 118 H 0.18 0.85 0.36 -0.55 8.40 9.25 1fbpA1 ASP 118 HA -0.16 0.03 0.97 -0.75 4.63 4.73 1fbpA1 ASP 118 HB2 0.12 0.09 0.04 -0.04 2.71 2.91 1fbpA1 ASP 118 HB3 0.09 -0.08 0.25 -0.04 2.70 2.92 1fbpA1 PRO 119 HA 0.24 0.13 0.40 -0.51 4.44 4.70 1fbpA1 PRO 119 HB2 0.13 0.05 -0.20 -0.04 2.28 2.22 1fbpA1 PRO 119 HB3 0.32 0.08 -0.06 -0.04 2.02 2.33 1fbpA1 PRO 119 HG2 0.06 0.05 0.09 -0.04 2.03 2.18 1fbpA1 PRO 119 HG3 0.10 0.03 0.07 -0.04 2.03 2.18 1fbpA1 PRO 119 HD2 -0.06 -0.00 0.26 -0.04 3.68 3.84 1fbpA1 PRO 119 HD3 -0.04 0.23 0.04 -0.04 3.65 3.84 1fbpA1 LEU 120 H 0.08 -0.00 -0.36 -0.55 8.37 7.55 1fbpA1 LEU 120 HA 0.16 0.35 0.66 -0.75 4.35 4.76 1fbpA1 LEU 120 HB2 0.08 0.07 -0.42 -0.04 1.64 1.33 1fbpA1 LEU 120 HB3 0.06 -0.15 0.07 -0.04 1.64 1.57 1fbpA1 LEU 120 HG 0.08 -0.06 -0.16 -0.04 1.64 1.47 1fbpA1 LEU 120 HD13 0.17 0.05 -0.07 -0.04 0.93 1.03 1fbpA1 LEU 120 HD23 0.02 0.01 -0.16 -0.04 0.89 0.71 1fbpA1 ASP 121 H 0.08 0.69 0.24 -0.55 8.40 8.87 1fbpA1 ASP 121 HA 0.04 0.03 0.84 -0.75 4.63 4.78 1fbpA1 ASP 121 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 1fbpA1 ASP 121 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 1fbpA1 GLY 122 H 0.03 0.12 0.23 -0.55 8.43 8.26 1fbpA1 GLY 122 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1fbpA1 GLY 122 HA3 0.01 0.19 0.57 -0.51 4.01 4.27 1fbpA1 SER 123 H 0.03 0.22 -0.08 -0.55 8.46 8.09 1fbpA1 SER 123 HA 0.03 0.17 0.24 -0.75 4.49 4.18 1fbpA1 SER 123 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1fbpA1 SER 123 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1fbpA1 SER 124 H 0.03 0.06 -0.20 -0.55 8.46 7.80 1fbpA1 SER 124 HA 0.02 0.04 0.42 -0.75 4.49 4.22 1fbpA1 SER 124 HB2 0.04 0.02 0.01 -0.04 3.95 3.98 1fbpA1 SER 124 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 1fbpA1 ASN 125 H 0.02 0.51 -0.51 -0.55 8.53 8.01 1fbpA1 ASN 125 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1fbpA1 ASN 125 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 1fbpA1 ASN 125 HA 0.02 0.10 0.67 -0.75 4.76 4.80 1fbpA1 ASN 125 HB2 0.02 0.27 0.07 -0.04 2.88 3.19 1fbpA1 ASN 125 HB3 0.01 -0.06 0.07 -0.04 2.79 2.77 1fbpA1 ILE 126 H 0.02 0.52 -0.10 -0.55 8.25 8.14 1fbpA1 ILE 126 HA 0.02 0.15 0.30 -0.75 4.18 3.89 1fbpA1 ILE 126 HB 0.01 -0.10 0.17 -0.04 1.89 1.93 1fbpA1 ILE 126 HG12 0.02 0.07 0.04 -0.04 1.49 1.58 1fbpA1 ILE 126 HG13 0.03 -0.03 0.18 -0.04 1.21 1.34 1fbpA1 ILE 126 HG23 0.01 0.05 -0.09 -0.04 0.93 0.86 1fbpA1 ILE 126 HD13 0.01 -0.02 0.14 -0.04 0.88 0.97 1fbpA1 ASP 127 H 0.01 0.10 -0.15 -0.55 8.40 7.81 1fbpA1 ASP 127 HA 0.01 0.11 0.27 -0.75 4.63 4.26 1fbpA1 ASP 127 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1fbpA1 ASP 127 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1fbpA1 CYS 128 H 0.01 0.10 -0.38 -0.55 8.50 7.68 1fbpA1 CYS 128 HA 0.01 0.12 0.60 -0.75 4.58 4.56 1fbpA1 CYS 128 HB2 0.01 0.04 0.06 -0.04 2.97 3.04 1fbpA1 CYS 128 HB3 0.01 -0.02 0.13 -0.04 2.97 3.05 1fbpA1 LEU 129 H 0.01 0.37 -0.31 -0.55 8.37 7.90 1fbpA1 LEU 129 HA 0.01 0.16 0.29 -0.75 4.35 4.05 1fbpA1 LEU 129 HB2 0.01 0.14 0.16 -0.04 1.64 1.90 1fbpA1 LEU 129 HB3 0.01 -0.06 0.22 -0.04 1.64 1.77 1fbpA1 LEU 129 HG 0.00 0.01 -0.17 -0.04 1.64 1.45 1fbpA1 LEU 129 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1fbpA1 LEU 129 HD23 0.01 0.05 0.02 -0.04 0.89 0.93 1fbpA1 VAL 130 H 0.01 0.32 -0.09 -0.55 8.24 7.93 1fbpA1 VAL 130 HA 0.00 0.01 0.43 -0.75 4.13 3.82 1fbpA1 VAL 130 HB 0.01 -0.03 0.03 -0.04 2.12 2.08 1fbpA1 VAL 130 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 1fbpA1 VAL 130 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1fbpA1 SER 131 H -0.00 0.03 0.14 -0.55 8.46 8.08 1fbpA1 SER 131 HA 0.03 0.36 0.59 -0.75 4.49 4.72 1fbpA1 SER 131 HB2 -0.03 -0.16 0.08 -0.04 3.95 3.80 1fbpA1 SER 131 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.78 1fbpA1 ILE 132 H 0.07 0.46 0.28 -0.55 8.25 8.52 1fbpA1 ILE 132 HA 0.02 -0.01 0.63 -0.75 4.18 4.06 1fbpA1 ILE 132 HB 0.11 0.02 0.01 -0.04 1.89 1.98 1fbpA1 ILE 132 HG12 0.12 0.15 0.05 -0.04 1.49 1.77 1fbpA1 ILE 132 HG13 0.30 -0.07 -0.10 -0.04 1.21 1.29 1fbpA1 ILE 132 HG23 0.04 0.01 -0.31 -0.04 0.93 0.62 1fbpA1 ILE 132 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.82 1fbpA1 GLY 133 H 0.05 0.45 0.29 -0.55 8.43 8.68 1fbpA1 GLY 133 HA2 -0.40 0.15 0.81 -0.51 4.01 4.07 1fbpA1 GLY 133 HA3 -0.13 0.01 0.31 -0.51 4.01 3.69 1fbpA1 THR 134 H -0.06 0.51 0.39 -0.55 8.28 8.58 1fbpA1 THR 134 HA 0.16 0.22 0.83 -0.75 4.39 4.84 1fbpA1 THR 134 HB 0.22 -0.12 0.15 -0.04 4.32 4.52 1fbpA1 THR 134 HG23 0.24 -0.01 -0.05 -0.04 1.22 1.37 1fbpA1 ILE 135 H 0.15 0.51 0.37 -0.55 8.25 8.73 1fbpA1 ILE 135 HA -0.07 0.24 1.11 -0.75 4.18 4.71 1fbpA1 ILE 135 HB 0.08 0.05 0.22 -0.04 1.89 2.20 1fbpA1 ILE 135 HG12 -0.04 0.05 -0.19 -0.04 1.49 1.27 1fbpA1 ILE 135 HG13 0.03 -0.12 -0.16 -0.04 1.21 0.93 1fbpA1 ILE 135 HG23 -0.04 0.01 0.07 -0.04 0.93 0.93 1fbpA1 ILE 135 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.77 1fbpA1 PHE 136 H -0.57 0.67 0.44 -0.55 8.34 8.33 1fbpA1 PHE 136 HA 0.14 0.32 1.13 -0.75 4.62 5.46 1fbpA1 PHE 136 HB2 0.04 0.04 -0.01 -0.04 3.15 3.18 1fbpA1 PHE 136 HB3 0.09 -0.02 -0.11 -0.04 3.06 2.98 1fbpA1 PHE 136 HD2 -0.02 0.01 -0.32 -0.04 7.28 6.91 1fbpA1 PHE 136 HE2 -0.07 -0.01 -0.25 -0.04 7.38 7.01 1fbpA1 PHE 136 HZ -0.11 0.03 -0.17 -0.04 7.32 7.03 1fbpA1 GLY 137 H 0.16 0.68 0.47 -0.55 8.43 9.20 1fbpA1 GLY 137 HA2 -0.13 0.16 1.03 -0.51 4.01 4.57 1fbpA1 GLY 137 HA3 -0.16 0.06 0.45 -0.51 4.01 3.86 1fbpA1 ILE 138 H -0.21 0.67 0.42 -0.55 8.25 8.58 1fbpA1 ILE 138 HA 0.02 0.28 1.21 -0.75 4.18 4.93 1fbpA1 ILE 138 HB -0.08 -0.07 0.20 -0.04 1.89 1.90 1fbpA1 ILE 138 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 1fbpA1 ILE 138 HG13 0.09 -0.09 -0.49 -0.04 1.21 0.67 1fbpA1 ILE 138 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.80 1fbpA1 ILE 138 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 1fbpA1 TYR 139 H 0.21 0.80 0.42 -0.55 8.29 9.17 1fbpA1 TYR 139 HA 0.08 0.17 1.07 -0.75 4.56 5.12 1fbpA1 TYR 139 HB2 0.06 -0.08 0.09 -0.04 3.06 3.09 1fbpA1 TYR 139 HB3 0.04 0.14 0.11 -0.04 2.98 3.23 1fbpA1 TYR 139 HD2 0.05 0.14 -0.15 -0.04 7.15 7.14 1fbpA1 TYR 139 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.65 1fbpA1 ARG 140 H 0.19 0.26 0.23 -0.55 8.46 8.59 1fbpA1 ARG 140 HA -0.24 0.06 0.75 -0.75 4.34 4.16 1fbpA1 ARG 140 HB2 0.09 -0.07 0.13 -0.04 1.90 2.01 1fbpA1 ARG 140 HB3 0.02 0.03 0.05 -0.04 1.80 1.85 1fbpA1 ARG 140 HG2 -0.14 0.24 0.05 -0.04 1.67 1.78 1fbpA1 ARG 140 HG3 -0.38 -0.08 0.09 -0.04 1.67 1.25 1fbpA1 ARG 140 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1fbpA1 ARG 140 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.14 1fbpA1 LYS 141 H -0.18 0.63 0.38 -0.55 8.42 8.70 1fbpA1 LYS 141 HA -0.02 -0.02 0.50 -0.75 4.32 4.02 1fbpA1 LYS 141 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.73 1fbpA1 LYS 141 HB3 -0.07 0.04 0.11 -0.04 1.79 1.83 1fbpA1 LYS 141 HG2 -0.03 0.03 -0.17 -0.04 1.46 1.26 1fbpA1 LYS 141 HG3 -0.02 -0.14 0.01 -0.04 1.46 1.27 1fbpA1 LYS 141 HD2 -0.01 -0.12 -0.07 -0.04 1.69 1.45 1fbpA1 LYS 141 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 1fbpA1 LYS 141 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.83 1fbpA1 LYS 141 HE3 -0.02 0.26 -0.21 -0.04 2.99 2.99 1fbpA1 ASN 142 H -0.03 0.03 0.19 -0.55 8.53 8.17 1fbpA1 ASN 142 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1fbpA1 ASN 142 HD22 0.00 -0.05 0.00 -0.04 7.74 7.66 1fbpA1 ASN 142 HA -0.02 0.22 0.85 -0.75 4.76 5.05 1fbpA1 ASN 142 HB2 -0.03 -0.05 0.14 -0.04 2.88 2.90 1fbpA1 ASN 142 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.70 1fbpA1 SER 143 H -0.03 -0.02 0.07 -0.55 8.46 7.94 1fbpA1 SER 143 HA -0.02 0.07 0.41 -0.75 4.49 4.20 1fbpA1 SER 143 HB2 -0.02 0.12 -0.10 -0.04 3.95 3.91 1fbpA1 SER 143 HB3 -0.02 -0.14 0.10 -0.04 3.93 3.83 1fbpA1 THR 144 H -0.01 0.05 0.16 -0.55 8.28 7.93 1fbpA1 THR 144 HA -0.01 0.17 0.53 -0.75 4.39 4.33 1fbpA1 THR 144 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 1fbpA1 THR 144 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1fbpA1 ASP 145 H -0.01 -0.08 -0.04 -0.55 8.40 7.73 1fbpA1 ASP 145 HA -0.01 0.01 0.24 -0.75 4.63 4.12 1fbpA1 ASP 145 HB2 -0.01 -0.03 -0.12 -0.04 2.71 2.50 1fbpA1 ASP 145 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.69 1fbpA1 GLU 146 H -0.00 0.00 0.10 -0.55 8.60 8.15 1fbpA1 GLU 146 HA -0.00 0.13 0.38 -0.75 4.29 4.04 1fbpA1 GLU 146 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 1fbpA1 GLU 146 HB3 -0.00 -0.09 0.14 -0.04 1.99 1.99 1fbpA1 GLU 146 HG2 0.00 -0.07 0.01 -0.04 2.34 2.25 1fbpA1 GLU 146 HG3 0.00 0.12 -0.11 -0.04 2.34 2.31 1fbpA1 PRO 147 HA -0.01 -0.01 0.25 -0.51 4.44 4.16 1fbpA1 PRO 147 HB2 0.01 0.01 -0.09 -0.04 2.28 2.16 1fbpA1 PRO 147 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1fbpA1 PRO 147 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1fbpA1 PRO 147 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1fbpA1 PRO 147 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1fbpA1 PRO 147 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1fbpA1 SER 148 H -0.01 0.15 0.16 -0.55 8.46 8.21 1fbpA1 SER 148 HA -0.00 0.20 0.57 -0.75 4.49 4.50 1fbpA1 SER 148 HB2 -0.01 -0.15 0.15 -0.04 3.95 3.90 1fbpA1 SER 148 HB3 -0.01 0.25 -0.11 -0.04 3.93 4.02 1fbpA1 GLU 149 H -0.01 0.24 0.13 -0.55 8.60 8.41 1fbpA1 GLU 149 HA -0.02 0.08 0.35 -0.75 4.29 3.95 1fbpA1 GLU 149 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1fbpA1 GLU 149 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 1fbpA1 GLU 149 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.37 1fbpA1 GLU 149 HG3 -0.01 0.05 0.13 -0.04 2.34 2.48 1fbpA1 LYS 150 H -0.02 0.07 -0.37 -0.55 8.42 7.55 1fbpA1 LYS 150 HA -0.04 0.12 0.21 -0.75 4.32 3.86 1fbpA1 LYS 150 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.83 1fbpA1 LYS 150 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 1fbpA1 LYS 150 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.36 1fbpA1 LYS 150 HG3 -0.03 0.04 0.03 -0.04 1.46 1.47 1fbpA1 LYS 150 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1fbpA1 LYS 150 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1fbpA1 LYS 150 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1fbpA1 LYS 150 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1fbpA1 ASP 151 H -0.03 0.34 -0.34 -0.55 8.40 7.82 1fbpA1 ASP 151 HA -0.06 0.10 0.29 -0.75 4.63 4.20 1fbpA1 ASP 151 HB2 -0.02 0.09 0.03 -0.04 2.71 2.77 1fbpA1 ASP 151 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1fbpA1 ALA 152 H -0.05 0.38 -0.36 -0.55 8.40 7.82 1fbpA1 ALA 152 HA -0.07 0.07 0.53 -0.75 4.34 4.12 1fbpA1 ALA 152 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1fbpA1 LEU 153 H -0.10 0.29 -0.38 -0.55 8.37 7.63 1fbpA1 LEU 153 HA -0.10 0.05 0.10 -0.75 4.35 3.64 1fbpA1 LEU 153 HB2 -0.07 0.12 0.10 -0.04 1.64 1.76 1fbpA1 LEU 153 HB3 -0.06 0.11 -0.01 -0.04 1.64 1.64 1fbpA1 LEU 153 HG -0.06 0.05 -0.20 -0.04 1.64 1.39 1fbpA1 LEU 153 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1fbpA1 LEU 153 HD23 -0.05 -0.06 -0.58 -0.04 0.89 0.16 1fbpA1 GLN 154 H -0.39 0.57 0.10 -0.55 8.47 8.20 1fbpA1 GLN 154 HE21 -0.03 0.28 0.11 -0.04 6.97 7.29 1fbpA1 GLN 154 HE22 -0.13 0.05 0.08 -0.04 7.69 7.65 1fbpA1 GLN 154 HA -0.12 0.12 0.76 -0.75 4.36 4.37 1fbpA1 GLN 154 HB2 -0.73 0.01 0.01 -0.04 2.15 1.40 1fbpA1 GLN 154 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 1fbpA1 GLN 154 HG2 -0.14 -0.05 -0.08 -0.04 2.40 2.08 1fbpA1 GLN 154 HG3 -0.32 0.02 -0.26 -0.04 2.39 1.79 1fbpA1 PRO 155 HA 0.04 0.19 0.67 -0.51 4.44 4.83 1fbpA1 PRO 155 HB2 0.05 -0.01 0.09 -0.04 2.28 2.37 1fbpA1 PRO 155 HB3 0.02 0.22 -0.12 -0.04 2.02 2.09 1fbpA1 PRO 155 HG2 0.03 -0.08 0.08 -0.04 2.03 2.02 1fbpA1 PRO 155 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1fbpA1 PRO 155 HD2 -0.03 0.06 0.28 -0.04 3.68 3.95 1fbpA1 PRO 155 HD3 -0.02 0.15 0.16 -0.04 3.65 3.90 1fbpA1 GLY 156 H 0.10 0.27 0.14 -0.55 8.43 8.40 1fbpA1 GLY 156 HA2 0.28 0.12 0.23 -0.51 4.01 4.14 1fbpA1 GLY 156 HA3 0.14 -0.04 0.26 -0.51 4.01 3.87 1fbpA1 ARG 157 H 0.11 0.36 -0.31 -0.55 8.46 8.06 1fbpA1 ARG 157 HA 0.11 0.04 0.50 -0.75 4.34 4.24 1fbpA1 ARG 157 HB2 0.06 0.14 -0.04 -0.04 1.90 2.02 1fbpA1 ARG 157 HB3 0.07 0.02 -0.01 -0.04 1.80 1.84 1fbpA1 ARG 157 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 1fbpA1 ARG 157 HG3 0.05 0.03 -0.03 -0.04 1.67 1.68 1fbpA1 ARG 157 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1fbpA1 ARG 157 HD3 0.05 0.03 0.03 -0.04 3.22 3.29 1fbpA1 ASN 158 H 0.18 0.42 -0.43 -0.55 8.53 8.15 1fbpA1 ASN 158 HD21 0.01 -0.04 0.02 -0.04 7.03 6.99 1fbpA1 ASN 158 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 1fbpA1 ASN 158 HA 0.14 0.09 0.35 -0.75 4.76 4.58 1fbpA1 ASN 158 HB2 0.16 0.26 0.07 -0.04 2.88 3.34 1fbpA1 ASN 158 HB3 0.16 -0.07 0.20 -0.04 2.79 3.04 1fbpA1 LEU 159 H 0.19 0.34 -0.70 -0.55 8.37 7.66 1fbpA1 LEU 159 HA -0.12 0.10 0.78 -0.75 4.35 4.35 1fbpA1 LEU 159 HB2 -0.11 0.09 0.03 -0.04 1.64 1.61 1fbpA1 LEU 159 HB3 -0.56 -0.04 -0.10 -0.04 1.64 0.90 1fbpA1 LEU 159 HG -0.09 -0.04 -0.06 -0.04 1.64 1.41 1fbpA1 LEU 159 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1fbpA1 LEU 159 HD23 -0.81 0.00 -0.06 -0.04 0.89 -0.02 1fbpA1 VAL 160 H -0.09 0.62 0.46 -0.55 8.24 8.68 1fbpA1 VAL 160 HA 0.05 0.08 0.60 -0.75 4.13 4.11 1fbpA1 VAL 160 HB 0.02 0.00 0.10 -0.04 2.12 2.21 1fbpA1 VAL 160 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1fbpA1 VAL 160 HG23 0.19 0.01 0.04 -0.04 0.95 1.14 1fbpA1 ALA 161 H -0.20 0.33 0.32 -0.55 8.40 8.31 1fbpA1 ALA 161 HA -0.14 0.27 0.89 -0.75 4.34 4.60 1fbpA1 ALA 161 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.30 1fbpA1 ALA 162 H -0.11 0.77 0.42 -0.55 8.40 8.94 1fbpA1 ALA 162 HA -0.14 0.14 0.76 -0.75 4.34 4.34 1fbpA1 ALA 162 HB3 -0.29 -0.01 0.09 -0.04 1.41 1.16 1fbpA1 GLY 163 H -0.65 0.63 0.44 -0.55 8.43 8.31 1fbpA1 GLY 163 HA2 -0.18 0.02 0.40 -0.51 4.01 3.74 1fbpA1 GLY 163 HA3 -0.32 0.18 0.68 -0.51 4.01 4.04 1fbpA1 TYR 164 H -0.38 0.73 0.43 -0.55 8.29 8.53 1fbpA1 TYR 164 HA -0.26 0.22 1.01 -0.75 4.56 4.78 1fbpA1 TYR 164 HB2 -0.12 0.05 0.03 -0.04 3.06 2.98 1fbpA1 TYR 164 HB3 -0.18 0.01 -0.24 -0.04 2.98 2.52 1fbpA1 TYR 164 HD2 -0.10 0.01 -0.38 -0.04 7.15 6.63 1fbpA1 TYR 164 HE2 0.03 0.02 -0.16 -0.04 6.85 6.70 1fbpA1 ALA 165 H 0.09 0.56 0.45 -0.55 8.40 8.96 1fbpA1 ALA 165 HA -0.02 0.38 1.21 -0.75 4.34 5.15 1fbpA1 ALA 165 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1fbpA1 LEU 166 H -0.12 0.68 0.33 -0.55 8.37 8.71 1fbpA1 LEU 166 HA -0.26 0.12 0.83 -0.75 4.35 4.28 1fbpA1 LEU 166 HB2 -0.07 0.01 -0.15 -0.04 1.64 1.39 1fbpA1 LEU 166 HB3 -0.17 -0.04 0.13 -0.04 1.64 1.52 1fbpA1 LEU 166 HG -0.11 0.00 -0.24 -0.04 1.64 1.25 1fbpA1 LEU 166 HD13 -0.10 0.01 -0.31 -0.04 0.93 0.49 1fbpA1 LEU 166 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.52 1fbpA1 TYR 167 H -0.29 0.72 0.23 -0.55 8.29 8.40 1fbpA1 TYR 167 HA 0.02 0.07 0.68 -0.75 4.56 4.58 1fbpA1 TYR 167 HB2 0.01 -0.02 0.22 -0.04 3.06 3.23 1fbpA1 TYR 167 HB3 0.01 0.10 0.06 -0.04 2.98 3.11 1fbpA1 TYR 167 HD2 0.04 0.00 -0.18 -0.04 7.15 6.97 1fbpA1 TYR 167 HE2 0.08 0.03 -0.14 -0.04 6.85 6.78 1fbpA1 GLY 168 H 0.03 0.48 -0.10 -0.55 8.43 8.29 1fbpA1 GLY 168 HA2 0.02 0.19 0.91 -0.51 4.01 4.63 1fbpA1 GLY 168 HA3 -0.01 -0.15 0.34 -0.51 4.01 3.68 1fbpA1 SER 169 H -0.00 0.04 0.14 -0.55 8.46 8.08 1fbpA1 SER 169 HA 0.01 0.13 0.44 -0.75 4.49 4.32 1fbpA1 SER 169 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 1fbpA1 SER 169 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 1fbpA1 ALA 170 H 0.00 -0.00 -0.02 -0.55 8.40 7.83 1fbpA1 ALA 170 HA 0.01 0.22 0.59 -0.75 4.34 4.41 1fbpA1 ALA 170 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1fbpA1 THR 171 H 0.02 0.21 0.16 -0.55 8.28 8.12 1fbpA1 THR 171 HA 0.06 0.41 1.16 -0.75 4.39 5.27 1fbpA1 THR 171 HB 0.06 -0.09 0.18 -0.04 4.32 4.43 1fbpA1 THR 171 HG23 0.31 -0.00 -0.14 -0.04 1.22 1.35 1fbpA1 MET 172 H -0.01 0.43 0.35 -0.55 8.47 8.69 1fbpA1 MET 172 HA 0.16 0.27 1.16 -0.75 4.52 5.36 1fbpA1 MET 172 HB2 -0.03 -0.02 -0.11 -0.04 2.15 1.95 1fbpA1 MET 172 HB3 -0.12 -0.05 0.03 -0.04 2.03 1.85 1fbpA1 MET 172 HG2 -0.00 0.10 -0.08 -0.04 2.63 2.60 1fbpA1 MET 172 HG3 0.06 0.05 -0.18 -0.04 2.56 2.45 1fbpA1 MET 172 HE3 0.03 -0.00 -0.14 -0.04 2.10 1.95 1fbpA1 LEU 173 H 0.14 0.73 0.38 -0.55 8.37 9.07 1fbpA1 LEU 173 HA -0.08 0.27 0.99 -0.75 4.35 4.76 1fbpA1 LEU 173 HB2 -0.62 -0.02 0.04 -0.04 1.64 1.00 1fbpA1 LEU 173 HB3 -0.23 -0.07 0.10 -0.04 1.64 1.40 1fbpA1 LEU 173 HG -0.06 0.10 -0.14 -0.04 1.64 1.50 1fbpA1 LEU 173 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.54 1fbpA1 LEU 173 HD23 -0.36 -0.02 -0.16 -0.04 0.89 0.31 1fbpA1 VAL 174 H -0.32 0.77 0.34 -0.55 8.24 8.48 1fbpA1 VAL 174 HA -0.15 0.25 0.98 -0.75 4.13 4.46 1fbpA1 VAL 174 HB -1.41 -0.07 0.16 -0.04 2.12 0.76 1fbpA1 VAL 174 HG13 -0.18 0.01 -0.15 -0.04 0.97 0.60 1fbpA1 VAL 174 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.55 1fbpA1 LEU 175 H -0.02 0.73 0.30 -0.55 8.37 8.83 1fbpA1 LEU 175 HA 0.04 0.13 0.84 -0.75 4.35 4.61 1fbpA1 LEU 175 HB2 0.05 -0.05 -0.10 -0.04 1.64 1.50 1fbpA1 LEU 175 HB3 0.15 0.02 0.12 -0.04 1.64 1.89 1fbpA1 LEU 175 HG 0.12 0.04 -0.24 -0.04 1.64 1.52 1fbpA1 LEU 175 HD13 0.11 0.01 -0.07 -0.04 0.93 0.93 1fbpA1 LEU 175 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1fbpA1 ALA 176 H 0.06 0.70 0.38 -0.55 8.40 8.99 1fbpA1 ALA 176 HA 0.12 0.31 1.21 -0.75 4.34 5.22 1fbpA1 ALA 176 HB3 0.22 0.01 0.02 -0.04 1.41 1.61 1fbpA1 MET 177 H 0.17 0.80 0.39 -0.55 8.47 9.28 1fbpA1 MET 177 HA 0.21 0.26 0.76 -0.75 4.52 5.00 1fbpA1 MET 177 HB2 0.15 -0.00 0.04 -0.04 2.15 2.30 1fbpA1 MET 177 HB3 0.11 -0.03 0.17 -0.04 2.03 2.24 1fbpA1 MET 177 HG2 0.06 0.12 0.18 -0.04 2.63 2.94 1fbpA1 MET 177 HG3 0.11 -0.05 -0.35 -0.04 2.56 2.23 1fbpA1 MET 177 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1fbpA1 VAL 178 H 0.18 0.29 0.21 -0.55 8.24 8.37 1fbpA1 VAL 178 HA 0.12 0.10 0.39 -0.75 4.13 3.98 1fbpA1 VAL 178 HB 0.08 -0.08 0.16 -0.04 2.12 2.25 1fbpA1 VAL 178 HG13 0.06 0.01 0.00 -0.04 0.97 1.00 1fbpA1 VAL 178 HG23 0.14 0.05 0.19 -0.04 0.95 1.29 1fbpA1 ASN 179 H 0.09 -0.05 -0.43 -0.55 8.53 7.59 1fbpA1 ASN 179 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1fbpA1 ASN 179 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 1fbpA1 ASN 179 HA 0.04 0.21 0.71 -0.75 4.76 4.96 1fbpA1 ASN 179 HB2 0.05 0.01 0.10 -0.04 2.88 3.00 1fbpA1 ASN 179 HB3 0.04 -0.00 0.03 -0.04 2.79 2.82 1fbpA1 GLY 180 H 0.09 0.52 0.06 -0.55 8.43 8.54 1fbpA1 GLY 180 HA2 0.03 0.18 0.25 -0.51 4.01 3.96 1fbpA1 GLY 180 HA3 0.05 0.07 0.76 -0.51 4.01 4.38 1fbpA1 VAL 181 H 0.02 0.24 0.22 -0.55 8.24 8.17 1fbpA1 VAL 181 HA 0.03 0.28 1.00 -0.75 4.13 4.69 1fbpA1 VAL 181 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1fbpA1 VAL 181 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1fbpA1 VAL 181 HG23 0.02 0.03 -0.19 -0.04 0.95 0.77 1fbpA1 ASN 182 H -0.03 0.65 0.34 -0.55 8.53 8.94 1fbpA1 ASN 182 HD21 0.18 0.04 -0.18 -0.04 7.03 7.03 1fbpA1 ASN 182 HD22 0.17 0.04 -0.24 -0.04 7.74 7.67 1fbpA1 ASN 182 HA -0.21 0.18 1.05 -0.75 4.76 5.03 1fbpA1 ASN 182 HB2 -0.13 0.01 0.08 -0.04 2.88 2.79 1fbpA1 ASN 182 HB3 -0.71 0.01 0.00 -0.04 2.79 2.05 1fbpA1 CYS 183 H -0.33 0.79 0.40 -0.55 8.50 8.82 1fbpA1 CYS 183 HA -0.15 0.27 1.02 -0.75 4.58 4.97 1fbpA1 CYS 183 HB2 -0.14 -0.06 0.21 -0.04 2.97 2.94 1fbpA1 CYS 183 HB3 -0.05 0.01 -0.00 -0.04 2.97 2.89 1fbpA1 PHE 184 H 0.02 0.78 0.37 -0.55 8.34 8.96 1fbpA1 PHE 184 HA -0.01 0.24 0.98 -0.75 4.62 5.08 1fbpA1 PHE 184 HB2 -0.13 -0.04 0.07 -0.04 3.15 3.01 1fbpA1 PHE 184 HB3 0.09 -0.08 -0.32 -0.04 3.06 2.71 1fbpA1 PHE 184 HD2 -0.14 0.04 -0.37 -0.04 7.28 6.78 1fbpA1 PHE 184 HE2 -0.35 0.05 -0.21 -0.04 7.38 6.84 1fbpA1 PHE 184 HZ -1.80 0.02 -0.14 -0.04 7.32 5.36 1fbpA1 MET 185 H 0.13 0.68 0.32 -0.55 8.47 9.05 1fbpA1 MET 185 HA 0.14 0.17 0.79 -0.75 4.52 4.87 1fbpA1 MET 185 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 1fbpA1 MET 185 HB3 0.04 -0.02 0.16 -0.04 2.03 2.17 1fbpA1 MET 185 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.53 1fbpA1 MET 185 HG3 0.02 0.18 -0.07 -0.04 2.56 2.64 1fbpA1 MET 185 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 1fbpA1 LEU 186 H 0.06 0.62 0.35 -0.55 8.37 8.86 1fbpA1 LEU 186 HA -0.49 0.01 0.48 -0.75 4.35 3.59 1fbpA1 LEU 186 HB2 -0.80 -0.00 0.03 -0.04 1.64 0.84 1fbpA1 LEU 186 HB3 -0.18 -0.02 0.20 -0.04 1.64 1.60 1fbpA1 LEU 186 HG -0.22 -0.05 -0.31 -0.04 1.64 1.02 1fbpA1 LEU 186 HD13 -0.66 0.02 -0.30 -0.04 0.93 -0.05 1fbpA1 LEU 186 HD23 -0.22 0.02 -0.08 -0.04 0.89 0.57 1fbpA1 ASP 187 H -0.14 0.68 0.38 -0.55 8.40 8.78 1fbpA1 ASP 187 HA -0.05 0.23 0.89 -0.75 4.63 4.95 1fbpA1 ASP 187 HB2 -0.02 0.09 0.19 -0.04 2.71 2.92 1fbpA1 ASP 187 HB3 -0.04 -0.13 0.32 -0.04 2.70 2.80 1fbpA1 PRO 188 HA -0.10 0.05 0.12 -0.51 4.44 4.00 1fbpA1 PRO 188 HB2 -0.05 0.10 0.03 -0.04 2.28 2.32 1fbpA1 PRO 188 HB3 -0.07 0.03 0.02 -0.04 2.02 1.96 1fbpA1 PRO 188 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 1fbpA1 PRO 188 HG3 -0.03 0.10 0.06 -0.04 2.03 2.11 1fbpA1 PRO 188 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 1fbpA1 PRO 188 HD3 -0.06 0.38 0.06 -0.04 3.65 3.98 1fbpA1 ALA 189 H -0.04 0.03 -0.55 -0.55 8.40 7.30 1fbpA1 ALA 189 HA -0.02 0.12 0.33 -0.75 4.34 4.01 1fbpA1 ALA 189 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 1fbpA1 ILE 190 H -0.04 0.15 -0.10 -0.55 8.25 7.71 1fbpA1 ILE 190 HA -0.02 0.30 0.99 -0.75 4.18 4.69 1fbpA1 ILE 190 HB -0.01 0.01 0.09 -0.04 1.89 1.94 1fbpA1 ILE 190 HG12 -0.02 -0.03 0.07 -0.04 1.49 1.47 1fbpA1 ILE 190 HG13 -0.02 -0.08 -0.16 -0.04 1.21 0.91 1fbpA1 ILE 190 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1fbpA1 ILE 190 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 1fbpA1 GLY 191 H -0.07 0.27 -0.12 -0.55 8.43 7.97 1fbpA1 GLY 191 HA2 -0.12 -0.02 0.17 -0.51 4.01 3.54 1fbpA1 GLY 191 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 1fbpA1 GLU 192 H -0.08 0.22 -0.08 -0.55 8.60 8.11 1fbpA1 GLU 192 HA 0.02 0.14 0.80 -0.75 4.29 4.49 1fbpA1 GLU 192 HB2 -0.00 0.10 -0.16 -0.04 2.09 1.98 1fbpA1 GLU 192 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.85 1fbpA1 GLU 192 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 1fbpA1 GLU 192 HG3 0.06 -0.11 0.01 -0.04 2.34 2.26 1fbpA1 PHE 193 H 0.21 0.11 0.10 -0.55 8.34 8.21 1fbpA1 PHE 193 HA 0.05 0.18 0.43 -0.75 4.62 4.53 1fbpA1 PHE 193 HB2 -0.06 -0.12 0.13 -0.04 3.15 3.05 1fbpA1 PHE 193 HB3 0.08 0.03 -0.17 -0.04 3.06 2.95 1fbpA1 PHE 193 HD2 0.02 0.05 -0.23 -0.04 7.28 7.08 1fbpA1 PHE 193 HE2 0.02 0.07 -0.17 -0.04 7.38 7.25 1fbpA1 PHE 193 HZ 0.06 0.02 -0.20 -0.04 7.32 7.17 1fbpA1 ILE 194 H 0.17 0.68 0.15 -0.55 8.25 8.70 1fbpA1 ILE 194 HA 0.17 0.14 0.79 -0.75 4.18 4.53 1fbpA1 ILE 194 HB 0.06 0.07 0.13 -0.04 1.89 2.12 1fbpA1 ILE 194 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.37 1fbpA1 ILE 194 HG13 0.06 0.11 -0.22 -0.04 1.21 1.12 1fbpA1 ILE 194 HG23 0.04 0.04 -0.18 -0.04 0.93 0.78 1fbpA1 ILE 194 HD13 0.05 0.00 -0.37 -0.04 0.88 0.52 1fbpA1 LEU 195 H 0.15 0.74 0.29 -0.55 8.37 9.00 1fbpA1 LEU 195 HA -0.57 0.02 0.54 -0.75 4.35 3.58 1fbpA1 LEU 195 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1fbpA1 LEU 195 HB3 -0.01 0.02 0.24 -0.04 1.64 1.85 1fbpA1 LEU 195 HG -0.18 -0.00 -0.27 -0.04 1.64 1.14 1fbpA1 LEU 195 HD13 -0.80 0.02 -0.08 -0.04 0.93 0.03 1fbpA1 LEU 195 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1fbpA1 VAL 196 H -0.24 0.51 0.57 -0.55 8.24 8.53 1fbpA1 VAL 196 HA -0.06 0.22 1.00 -0.75 4.13 4.55 1fbpA1 VAL 196 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1fbpA1 VAL 196 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.93 1fbpA1 VAL 196 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.76 1fbpA1 ASP 197 H -0.24 0.35 0.22 -0.55 8.40 8.18 1fbpA1 ASP 197 HA -0.08 0.16 0.76 -0.75 4.63 4.72 1fbpA1 ASP 197 HB2 -0.06 0.03 -0.31 -0.04 2.71 2.33 1fbpA1 ASP 197 HB3 -0.09 -0.12 0.08 -0.04 2.70 2.53 1fbpA1 ARG 198 H -0.07 0.32 0.16 -0.55 8.46 8.32 1fbpA1 ARG 198 HA -0.13 0.11 1.23 -0.75 4.34 4.79 1fbpA1 ARG 198 HB2 -0.02 0.03 0.04 -0.04 1.90 1.91 1fbpA1 ARG 198 HB3 -0.11 -0.04 -0.17 -0.04 1.80 1.45 1fbpA1 ARG 198 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 1fbpA1 ARG 198 HG3 -0.01 0.07 -0.08 -0.04 1.67 1.61 1fbpA1 ARG 198 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1fbpA1 ARG 198 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1fbpA1 ASN 199 H -0.04 0.29 0.30 -0.55 8.53 8.54 1fbpA1 ASN 199 HD21 0.01 0.02 0.06 -0.04 7.03 7.08 1fbpA1 ASN 199 HD22 0.01 -0.04 0.07 -0.04 7.74 7.73 1fbpA1 ASN 199 HA 0.00 -0.03 0.49 -0.75 4.76 4.47 1fbpA1 ASN 199 HB2 0.02 -0.07 0.01 -0.04 2.88 2.80 1fbpA1 ASN 199 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 1fbpA1 VAL 200 H -0.03 0.31 0.09 -0.55 8.24 8.07 1fbpA1 VAL 200 HA -0.02 0.05 0.31 -0.75 4.13 3.71 1fbpA1 VAL 200 HB -0.03 -0.07 -0.05 -0.04 2.12 1.94 1fbpA1 VAL 200 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.68 1fbpA1 VAL 200 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 1fbpA1 LYS 201 H -0.02 0.20 0.24 -0.55 8.42 8.28 1fbpA1 LYS 201 HA -0.01 0.25 0.98 -0.75 4.32 4.79 1fbpA1 LYS 201 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 1fbpA1 LYS 201 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1fbpA1 LYS 201 HG2 -0.01 0.27 0.05 -0.04 1.46 1.73 1fbpA1 LYS 201 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.33 1fbpA1 LYS 201 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.61 1fbpA1 LYS 201 HD3 -0.01 -0.13 0.03 -0.04 1.68 1.53 1fbpA1 LYS 201 HE2 -0.01 -0.21 0.06 -0.04 2.99 2.79 1fbpA1 LYS 201 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1fbpA1 ILE 202 H -0.01 0.47 0.15 -0.55 8.25 8.31 1fbpA1 ILE 202 HA -0.02 0.16 0.64 -0.75 4.18 4.21 1fbpA1 ILE 202 HB -0.00 -0.07 -0.04 -0.04 1.89 1.74 1fbpA1 ILE 202 HG12 -0.00 0.09 -0.04 -0.04 1.49 1.50 1fbpA1 ILE 202 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 1fbpA1 ILE 202 HG23 -0.00 0.06 -0.33 -0.04 0.93 0.62 1fbpA1 ILE 202 HD13 0.02 -0.04 -0.31 -0.04 0.88 0.51 1fbpA1 LYS 203 H -0.03 0.12 0.06 -0.55 8.42 8.01 1fbpA1 LYS 203 HA -0.03 0.12 0.50 -0.75 4.32 4.15 1fbpA1 LYS 203 HB2 -0.06 -0.14 -0.09 -0.04 1.87 1.54 1fbpA1 LYS 203 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.67 1fbpA1 LYS 203 HG2 -0.07 -0.01 0.07 -0.04 1.46 1.41 1fbpA1 LYS 203 HG3 -0.08 0.08 -0.01 -0.04 1.46 1.40 1fbpA1 LYS 203 HD2 -0.18 -0.04 0.12 -0.04 1.69 1.55 1fbpA1 LYS 203 HD3 -0.12 0.01 0.12 -0.04 1.68 1.66 1fbpA1 LYS 203 HE2 -0.14 -0.08 0.07 -0.04 2.99 2.80 1fbpA1 LYS 203 HE3 -0.17 0.05 0.04 -0.04 2.99 2.87 1fbpA1 LYS 204 H -0.02 0.14 0.20 -0.55 8.42 8.19 1fbpA1 LYS 204 HA 0.00 0.17 0.59 -0.75 4.32 4.33 1fbpA1 LYS 204 HB2 -0.00 0.00 0.18 -0.04 1.87 2.01 1fbpA1 LYS 204 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 1fbpA1 LYS 204 HG2 -0.00 0.08 0.10 -0.04 1.46 1.60 1fbpA1 LYS 204 HG3 -0.01 0.04 0.15 -0.04 1.46 1.60 1fbpA1 LYS 204 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1fbpA1 LYS 204 HD3 -0.00 0.04 0.06 -0.04 1.68 1.74 1fbpA1 LYS 204 HE2 -0.01 0.04 0.07 -0.04 2.99 3.05 1fbpA1 LYS 204 HE3 -0.00 -0.04 0.10 -0.04 2.99 3.00 1fbpA1 LYS 205 H -0.01 0.30 0.04 -0.55 8.42 8.19 1fbpA1 LYS 205 HA 0.06 -0.01 0.68 -0.75 4.32 4.29 1fbpA1 LYS 205 HB2 0.04 -0.04 -0.11 -0.04 1.87 1.72 1fbpA1 LYS 205 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1fbpA1 LYS 205 HG2 0.09 0.23 -0.06 -0.04 1.46 1.69 1fbpA1 LYS 205 HG3 0.15 -0.10 -0.01 -0.04 1.46 1.46 1fbpA1 LYS 205 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 1fbpA1 LYS 205 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 1fbpA1 LYS 205 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 1fbpA1 LYS 205 HE3 0.24 0.07 -0.05 -0.04 2.99 3.21 1fbpA1 GLY 206 H 0.04 0.06 0.04 -0.55 8.43 8.03 1fbpA1 GLY 206 HA2 -0.15 0.32 0.84 -0.51 4.01 4.51 1fbpA1 GLY 206 HA3 -0.10 -0.07 0.21 -0.51 4.01 3.55 1fbpA1 SER 207 H -0.22 0.24 -0.02 -0.55 8.46 7.92 1fbpA1 SER 207 HA -1.34 0.20 0.82 -0.75 4.49 3.41 1fbpA1 SER 207 HB2 -0.27 0.02 0.21 -0.04 3.95 3.87 1fbpA1 SER 207 HB3 -0.32 0.08 -0.18 -0.04 3.93 3.48 1fbpA1 ILE 208 H -0.09 0.16 0.11 -0.55 8.25 7.89 1fbpA1 ILE 208 HA 0.07 0.38 0.88 -0.75 4.18 4.75 1fbpA1 ILE 208 HB 0.10 0.06 0.04 -0.04 1.89 2.04 1fbpA1 ILE 208 HG12 0.05 0.05 -0.07 -0.04 1.49 1.48 1fbpA1 ILE 208 HG13 0.09 -0.11 -0.51 -0.04 1.21 0.65 1fbpA1 ILE 208 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.68 1fbpA1 ILE 208 HD13 0.18 0.00 -0.12 -0.04 0.88 0.90 1fbpA1 TYR 209 H 0.08 0.69 0.32 -0.55 8.29 8.83 1fbpA1 TYR 209 HA 0.19 0.12 0.94 -0.75 4.56 5.06 1fbpA1 TYR 209 HB2 0.11 -0.07 -0.02 -0.04 3.06 3.03 1fbpA1 TYR 209 HB3 0.14 0.03 -0.05 -0.04 2.98 3.06 1fbpA1 TYR 209 HD2 0.07 -0.02 -0.20 -0.04 7.15 6.96 1fbpA1 TYR 209 HE2 -0.01 0.07 -0.14 -0.04 6.85 6.73 1fbpA1 SER 210 H 0.22 0.22 0.08 -0.55 8.46 8.43 1fbpA1 SER 210 HA 0.06 0.14 0.95 -0.75 4.49 4.88 1fbpA1 SER 210 HB2 0.19 0.08 -0.20 -0.04 3.95 3.98 1fbpA1 SER 210 HB3 0.34 0.01 0.33 -0.04 3.93 4.57 1fbpA1 ILE 211 H -0.07 0.36 0.23 -0.55 8.25 8.22 1fbpA1 ILE 211 HA -0.25 0.25 0.66 -0.75 4.18 4.09 1fbpA1 ILE 211 HB -0.03 0.06 -0.28 -0.04 1.89 1.60 1fbpA1 ILE 211 HG12 -0.02 -0.01 -0.22 -0.04 1.49 1.20 1fbpA1 ILE 211 HG13 -0.22 0.08 0.09 -0.04 1.21 1.13 1fbpA1 ILE 211 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.83 1fbpA1 ILE 211 HD13 -0.44 -0.00 -0.11 -0.04 0.88 0.29 1fbpA1 ASN 212 H -0.42 0.26 0.12 -0.55 8.53 7.94 1fbpA1 ASN 212 HD21 -0.18 0.06 -0.01 -0.04 7.03 6.86 1fbpA1 ASN 212 HD22 0.28 0.01 0.02 -0.04 7.74 8.01 1fbpA1 ASN 212 HA -0.60 0.17 0.76 -0.75 4.76 4.33 1fbpA1 ASN 212 HB2 -0.39 0.04 0.13 -0.04 2.88 2.62 1fbpA1 ASN 212 HB3 0.01 0.02 0.25 -0.04 2.79 3.02 1fbpA1 GLU 213 H -0.12 0.40 0.02 -0.55 8.60 8.36 1fbpA1 GLU 213 HA 0.17 0.08 0.30 -0.75 4.29 4.09 1fbpA1 GLU 213 HB2 -0.01 0.05 0.08 -0.04 2.09 2.16 1fbpA1 GLU 213 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1fbpA1 GLU 213 HG2 0.20 -0.04 -0.08 -0.04 2.34 2.38 1fbpA1 GLU 213 HG3 0.09 0.07 -0.00 -0.04 2.34 2.46 1fbpA1 GLY 214 H -0.26 0.07 -0.65 -0.55 8.43 7.04 1fbpA1 GLY 214 HA2 -0.19 0.14 0.42 -0.51 4.01 3.88 1fbpA1 GLY 214 HA3 -0.33 0.05 0.27 -0.51 4.01 3.48 1fbpA1 TYR 215 H -0.30 0.38 -0.39 -0.55 8.29 7.43 1fbpA1 TYR 215 HA -0.24 0.20 0.80 -0.75 4.56 4.56 1fbpA1 TYR 215 HB2 -0.19 0.12 0.02 -0.04 3.06 2.97 1fbpA1 TYR 215 HB3 -0.23 -0.08 0.12 -0.04 2.98 2.74 1fbpA1 TYR 215 HD2 -0.07 0.05 0.03 -0.04 7.15 7.12 1fbpA1 TYR 215 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 1fbpA1 ALA 216 H -0.38 0.45 -0.42 -0.55 8.40 7.50 1fbpA1 ALA 216 HA -1.06 -0.00 0.21 -0.75 4.34 2.73 1fbpA1 ALA 216 HB3 -0.12 0.04 0.08 -0.04 1.41 1.37 1fbpA1 LYS 217 H -0.22 0.10 -0.42 -0.55 8.42 7.32 1fbpA1 LYS 217 HA -0.09 0.19 0.52 -0.75 4.32 4.18 1fbpA1 LYS 217 HB2 -0.05 0.04 0.08 -0.04 1.87 1.89 1fbpA1 LYS 217 HB3 -0.07 -0.01 0.02 -0.04 1.79 1.68 1fbpA1 LYS 217 HG2 -0.09 -0.01 -0.07 -0.04 1.46 1.24 1fbpA1 LYS 217 HG3 -0.05 0.02 -0.28 -0.04 1.46 1.10 1fbpA1 LYS 217 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1fbpA1 LYS 217 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.57 1fbpA1 LYS 217 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1fbpA1 LYS 217 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1fbpA1 GLU 218 H -0.22 0.37 -0.17 -0.55 8.60 8.03 1fbpA1 GLU 218 HA -0.02 0.16 0.76 -0.75 4.29 4.45 1fbpA1 GLU 218 HB2 -0.06 0.17 0.17 -0.04 2.09 2.32 1fbpA1 GLU 218 HB3 0.01 -0.22 0.08 -0.04 1.99 1.82 1fbpA1 GLU 218 HG2 0.01 -0.25 0.12 -0.04 2.34 2.17 1fbpA1 GLU 218 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 1fbpA1 PHE 219 H -0.14 0.27 -0.21 -0.55 8.34 7.71 1fbpA1 PHE 219 HA -0.01 0.04 0.35 -0.75 4.62 4.23 1fbpA1 PHE 219 HB2 -0.02 0.19 0.08 -0.04 3.15 3.36 1fbpA1 PHE 219 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.96 1fbpA1 PHE 219 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 1fbpA1 PHE 219 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 1fbpA1 PHE 219 HZ -0.01 0.06 -0.24 -0.04 7.32 7.10 1fbpA1 ASP 220 H 0.10 0.07 0.19 -0.55 8.40 8.20 1fbpA1 ASP 220 HA 0.00 0.24 0.62 -0.75 4.63 4.73 1fbpA1 ASP 220 HB2 -0.04 0.10 0.16 -0.04 2.71 2.88 1fbpA1 ASP 220 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 1fbpA1 PRO 221 HA -0.13 0.08 0.40 -0.51 4.44 4.28 1fbpA1 PRO 221 HB2 -0.36 0.07 0.01 -0.04 2.28 1.96 1fbpA1 PRO 221 HB3 -0.10 0.06 0.09 -0.04 2.02 2.03 1fbpA1 PRO 221 HG2 -0.31 0.06 0.07 -0.04 2.03 1.81 1fbpA1 PRO 221 HG3 -0.08 0.09 0.07 -0.04 2.03 2.07 1fbpA1 PRO 221 HD2 -0.08 0.09 0.25 -0.04 3.68 3.90 1fbpA1 PRO 221 HD3 -0.05 0.22 0.16 -0.04 3.65 3.93 1fbpA1 ALA 222 H -0.43 0.06 -0.36 -0.55 8.40 7.13 1fbpA1 ALA 222 HA -0.41 0.22 0.64 -0.75 4.34 4.04 1fbpA1 ALA 222 HB3 -0.82 0.04 -0.10 -0.04 1.41 0.49 1fbpA1 ILE 223 H -0.33 0.08 -0.13 -0.55 8.25 7.32 1fbpA1 ILE 223 HA -0.15 0.06 0.38 -0.75 4.18 3.71 1fbpA1 ILE 223 HB -0.21 0.08 0.13 -0.04 1.89 1.85 1fbpA1 ILE 223 HG12 -0.14 -0.03 0.02 -0.04 1.49 1.30 1fbpA1 ILE 223 HG13 -0.15 0.02 0.04 -0.04 1.21 1.09 1fbpA1 ILE 223 HG23 -0.69 0.01 -0.13 -0.04 0.93 0.08 1fbpA1 ILE 223 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1fbpA1 THR 224 H -0.07 0.46 -0.18 -0.55 8.28 7.94 1fbpA1 THR 224 HA 0.06 -0.01 0.30 -0.75 4.39 3.99 1fbpA1 THR 224 HB -0.04 0.03 0.01 -0.04 4.32 4.27 1fbpA1 THR 224 HG23 0.02 0.00 -0.16 -0.04 1.22 1.05 1fbpA1 GLU 225 H -0.08 0.37 -0.41 -0.55 8.60 7.93 1fbpA1 GLU 225 HA -0.00 0.04 0.38 -0.75 4.29 3.96 1fbpA1 GLU 225 HB2 0.01 0.24 0.19 -0.04 2.09 2.50 1fbpA1 GLU 225 HB3 0.04 0.03 0.11 -0.04 1.99 2.12 1fbpA1 GLU 225 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1fbpA1 GLU 225 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1fbpA1 TYR 226 H 0.03 0.54 -0.26 -0.55 8.29 8.05 1fbpA1 TYR 226 HA -0.11 0.03 0.22 -0.75 4.56 3.94 1fbpA1 TYR 226 HB2 -0.12 0.07 0.08 -0.04 3.06 3.04 1fbpA1 TYR 226 HB3 -0.16 0.08 0.16 -0.04 2.98 3.02 1fbpA1 TYR 226 HD2 -0.12 0.00 -0.11 -0.04 7.15 6.88 1fbpA1 TYR 226 HE2 -0.06 -0.03 -0.11 -0.04 6.85 6.60 1fbpA1 ILE 227 H -0.06 0.62 -0.06 -0.55 8.25 8.20 1fbpA1 ILE 227 HA -0.61 -0.01 0.28 -0.75 4.18 3.09 1fbpA1 ILE 227 HB -0.06 0.10 0.08 -0.04 1.89 1.96 1fbpA1 ILE 227 HG12 -0.19 -0.05 -0.06 -0.04 1.49 1.14 1fbpA1 ILE 227 HG13 -0.09 0.06 0.01 -0.04 1.21 1.14 1fbpA1 ILE 227 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 1fbpA1 ILE 227 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 1fbpA1 GLN 228 H -0.08 0.49 -0.29 -0.55 8.47 8.04 1fbpA1 GLN 228 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1fbpA1 GLN 228 HE22 0.03 0.05 -0.00 -0.04 7.69 7.72 1fbpA1 GLN 228 HA 0.04 -0.03 0.33 -0.75 4.36 3.95 1fbpA1 GLN 228 HB2 -0.01 0.22 0.16 -0.04 2.15 2.48 1fbpA1 GLN 228 HB3 0.06 -0.02 -0.00 -0.04 2.02 2.01 1fbpA1 GLN 228 HG2 0.02 0.06 0.04 -0.04 2.40 2.48 1fbpA1 GLN 228 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 1fbpA1 ARG 229 H -0.14 0.50 -0.22 -0.55 8.46 8.04 1fbpA1 ARG 229 HA -0.06 0.06 0.18 -0.75 4.34 3.76 1fbpA1 ARG 229 HB2 -0.26 0.07 0.04 -0.04 1.90 1.71 1fbpA1 ARG 229 HB3 -0.12 -0.11 0.03 -0.04 1.80 1.56 1fbpA1 ARG 229 HG2 -0.04 0.04 0.01 -0.04 1.67 1.64 1fbpA1 ARG 229 HG3 -0.02 -0.06 -0.18 -0.04 1.67 1.37 1fbpA1 ARG 229 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.12 1fbpA1 ARG 229 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 1fbpA1 LYS 230 H -0.46 0.45 -0.32 -0.55 8.42 7.53 1fbpA1 LYS 230 HA -0.48 0.07 0.57 -0.75 4.32 3.73 1fbpA1 LYS 230 HB2 -0.80 0.12 0.09 -0.04 1.87 1.25 1fbpA1 LYS 230 HB3 -0.44 -0.05 -0.05 -0.04 1.79 1.21 1fbpA1 LYS 230 HG2 -0.90 -0.10 -0.11 -0.04 1.46 0.32 1fbpA1 LYS 230 HG3 -0.94 -0.04 -0.07 -0.04 1.46 0.36 1fbpA1 LYS 230 HD2 -1.07 0.14 -0.15 -0.04 1.69 0.58 1fbpA1 LYS 230 HD3 -1.71 -0.09 -0.13 -0.04 1.68 -0.30 1fbpA1 LYS 230 HE2 -1.92 -0.03 -0.08 -0.04 2.99 0.92 1fbpA1 LYS 230 HE3 -0.76 0.10 -0.17 -0.04 2.99 2.11 1fbpA1 LYS 231 H -0.27 0.42 -0.13 -0.55 8.42 7.88 1fbpA1 LYS 231 HA -0.21 0.07 0.75 -0.75 4.32 4.18 1fbpA1 LYS 231 HB2 -0.34 0.05 0.05 -0.04 1.87 1.60 1fbpA1 LYS 231 HB3 -0.53 -0.06 0.04 -0.04 1.79 1.21 1fbpA1 LYS 231 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.28 1fbpA1 LYS 231 HG3 -0.22 0.21 -0.03 -0.04 1.46 1.38 1fbpA1 LYS 231 HD2 -0.08 0.02 -0.04 -0.04 1.69 1.54 1fbpA1 LYS 231 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1fbpA1 LYS 231 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.75 1fbpA1 LYS 231 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1fbpA1 PHE 232 H -0.06 0.56 -0.11 -0.55 8.34 8.17 1fbpA1 PHE 232 HA -0.03 0.18 0.82 -0.75 4.62 4.84 1fbpA1 PHE 232 HB2 -0.05 0.02 0.14 -0.04 3.15 3.22 1fbpA1 PHE 232 HB3 -0.03 -0.03 0.07 -0.04 3.06 3.03 1fbpA1 PHE 232 HD2 -0.03 0.04 0.00 -0.04 7.28 7.25 1fbpA1 PHE 232 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.25 1fbpA1 PHE 232 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.19 1fbpA1 PRO 233 HA -0.04 0.23 0.40 -0.51 4.44 4.53 1fbpA1 PRO 233 HB2 -0.00 -0.29 -0.07 -0.04 2.28 1.87 1fbpA1 PRO 233 HB3 -0.05 0.14 -0.03 -0.04 2.02 2.04 1fbpA1 PRO 233 HG2 0.01 0.00 -0.04 -0.04 2.03 1.97 1fbpA1 PRO 233 HG3 0.01 0.08 -0.55 -0.04 2.03 1.53 1fbpA1 PRO 233 HD2 -0.04 0.16 -0.15 -0.04 3.68 3.61 1fbpA1 PRO 233 HD3 -0.08 0.17 -0.49 -0.04 3.65 3.21 1fbpA1 PRO 234 HA 0.02 0.14 0.42 -0.51 4.44 4.50 1fbpA1 PRO 234 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 1fbpA1 PRO 234 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1fbpA1 PRO 234 HG2 -0.01 -0.08 0.12 -0.04 2.03 2.02 1fbpA1 PRO 234 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1fbpA1 PRO 234 HD2 -0.04 0.13 0.26 -0.04 3.68 3.99 1fbpA1 PRO 234 HD3 -0.01 0.25 0.24 -0.04 3.65 4.09 1fbpA1 ASP 235 H 0.00 0.12 -0.15 -0.55 8.40 7.82 1fbpA1 ASP 235 HA 0.01 0.12 0.50 -0.75 4.63 4.50 1fbpA1 ASP 235 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1fbpA1 ASP 235 HB3 0.01 -0.01 0.05 -0.04 2.70 2.70 1fbpA1 ASN 236 H 0.01 0.17 -0.81 -0.55 8.53 7.36 1fbpA1 ASN 236 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1fbpA1 ASN 236 HD22 0.02 0.02 -0.09 -0.04 7.74 7.64 1fbpA1 ASN 236 HA 0.02 0.23 0.26 -0.75 4.76 4.52 1fbpA1 ASN 236 HB2 0.02 0.02 -0.40 -0.04 2.88 2.47 1fbpA1 ASN 236 HB3 0.02 -0.07 0.20 -0.04 2.79 2.90 1fbpA1 SER 237 H 0.02 -0.09 -0.28 -0.55 8.46 7.57 1fbpA1 SER 237 HA 0.02 0.15 0.64 -0.75 4.49 4.55 1fbpA1 SER 237 HB2 0.04 -0.08 0.12 -0.04 3.95 4.00 1fbpA1 SER 237 HB3 0.02 0.02 -0.06 -0.04 3.93 3.87 1fbpA1 ALA 238 H 0.04 0.08 0.11 -0.55 8.40 8.08 1fbpA1 ALA 238 HA 0.02 0.15 0.54 -0.75 4.34 4.30 1fbpA1 ALA 238 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 1fbpA1 PRO 239 HA 0.06 0.20 0.53 -0.51 4.44 4.72 1fbpA1 PRO 239 HB2 0.00 -0.08 0.04 -0.04 2.28 2.20 1fbpA1 PRO 239 HB3 -0.07 0.12 0.30 -0.04 2.02 2.34 1fbpA1 PRO 239 HG2 -0.06 -0.03 0.12 -0.04 2.03 2.01 1fbpA1 PRO 239 HG3 -0.06 0.11 0.03 -0.04 2.03 2.06 1fbpA1 PRO 239 HD2 0.01 0.01 0.20 -0.04 3.68 3.86 1fbpA1 PRO 239 HD3 0.01 0.21 0.29 -0.04 3.65 4.12 1fbpA1 TYR 240 H 0.18 0.54 0.25 -0.55 8.29 8.72 1fbpA1 TYR 240 HA 0.05 0.15 0.68 -0.75 4.56 4.68 1fbpA1 TYR 240 HB2 0.08 -0.02 0.06 -0.04 3.06 3.14 1fbpA1 TYR 240 HB3 0.24 -0.01 -0.19 -0.04 2.98 2.98 1fbpA1 TYR 240 HD2 0.07 0.02 -0.31 -0.04 7.15 6.88 1fbpA1 TYR 240 HE2 0.04 -0.06 -0.10 -0.04 6.85 6.69 1fbpA1 GLY 241 H 0.04 0.54 0.35 -0.55 8.43 8.81 1fbpA1 GLY 241 HA2 0.04 0.06 0.60 -0.51 4.01 4.20 1fbpA1 GLY 241 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 1fbpA1 ALA 242 H -0.06 0.17 0.24 -0.55 8.40 8.20 1fbpA1 ALA 242 HA -0.48 0.35 1.04 -0.75 4.34 4.50 1fbpA1 ALA 242 HB3 -0.40 -0.01 0.09 -0.04 1.41 1.05 1fbpA1 ARG 243 H -0.13 0.48 0.23 -0.55 8.46 8.49 1fbpA1 ARG 243 HA -0.00 0.14 0.52 -0.75 4.34 4.24 1fbpA1 ARG 243 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 1fbpA1 ARG 243 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.68 1fbpA1 ARG 243 HG2 -0.01 0.06 -0.46 -0.04 1.67 1.21 1fbpA1 ARG 243 HG3 -0.00 -0.00 -0.11 -0.04 1.67 1.51 1fbpA1 ARG 243 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.10 1fbpA1 ARG 243 HD3 -0.02 0.11 0.21 -0.04 3.22 3.48 1fbpA1 TYR 244 H 0.10 0.29 -0.03 -0.55 8.29 8.10 1fbpA1 TYR 244 HA 0.07 0.02 0.50 -0.75 4.56 4.39 1fbpA1 TYR 244 HB2 0.02 0.08 -0.06 -0.04 3.06 3.06 1fbpA1 TYR 244 HB3 0.02 0.05 0.08 -0.04 2.98 3.09 1fbpA1 TYR 244 HD2 0.12 0.08 -0.13 -0.04 7.15 7.19 1fbpA1 TYR 244 HE2 0.20 0.09 -0.07 -0.04 6.85 7.03 1fbpA1 VAL 245 H -0.13 0.11 0.04 -0.55 8.24 7.71 1fbpA1 VAL 245 HA -0.04 0.19 0.34 -0.75 4.13 3.86 1fbpA1 VAL 245 HB -0.13 -0.18 0.04 -0.04 2.12 1.82 1fbpA1 VAL 245 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.88 1fbpA1 VAL 245 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.84 1fbpA1 GLY 246 H -0.63 -0.08 -0.20 -0.55 8.43 6.98 1fbpA1 GLY 246 HA2 -0.53 -0.02 0.19 -0.51 4.01 3.14 1fbpA1 GLY 246 HA3 -0.12 0.24 0.57 -0.51 4.01 4.19 1fbpA1 SER 247 H -0.20 0.02 -0.22 -0.55 8.46 7.51 1fbpA1 SER 247 HA -0.05 0.12 0.64 -0.75 4.49 4.45 1fbpA1 SER 247 HB2 -0.05 0.21 -0.15 -0.04 3.95 3.92 1fbpA1 SER 247 HB3 -0.08 -0.14 0.03 -0.04 3.93 3.70 1fbpA1 MET 248 H -0.06 0.22 -0.01 -0.55 8.47 8.07 1fbpA1 MET 248 HA -0.26 0.05 0.18 -0.75 4.52 3.73 1fbpA1 MET 248 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1fbpA1 MET 248 HB3 -0.08 -0.03 0.02 -0.04 2.03 1.89 1fbpA1 MET 248 HG2 -0.24 0.03 -0.43 -0.04 2.63 1.95 1fbpA1 MET 248 HG3 -0.22 0.02 -0.08 -0.04 2.56 2.24 1fbpA1 MET 248 HE3 0.05 0.02 -0.23 -0.04 2.10 1.90 1fbpA1 VAL 249 H -0.15 0.09 -0.23 -0.55 8.24 7.41 1fbpA1 VAL 249 HA -0.39 0.11 0.32 -0.75 4.13 3.42 1fbpA1 VAL 249 HB -0.14 0.01 -0.20 -0.04 2.12 1.75 1fbpA1 VAL 249 HG13 -0.29 0.07 -0.21 -0.04 0.97 0.50 1fbpA1 VAL 249 HG23 -0.13 -0.02 -0.13 -0.04 0.95 0.63 1fbpA1 ALA 250 H -0.15 0.11 -0.49 -0.55 8.40 7.33 1fbpA1 ALA 250 HA -0.05 0.12 0.39 -0.75 4.34 4.04 1fbpA1 ALA 250 HB3 -0.07 0.03 -0.03 -0.04 1.41 1.30 1fbpA1 ASP 251 H -0.21 0.47 -0.05 -0.55 8.40 8.07 1fbpA1 ASP 251 HA -0.07 0.09 0.40 -0.75 4.63 4.29 1fbpA1 ASP 251 HB2 -0.48 0.02 0.04 -0.04 2.71 2.25 1fbpA1 ASP 251 HB3 -0.05 0.09 -0.03 -0.04 2.70 2.67 1fbpA1 VAL 252 H -0.47 0.58 -0.14 -0.55 8.24 7.66 1fbpA1 VAL 252 HA -0.22 0.02 0.24 -0.75 4.13 3.42 1fbpA1 VAL 252 HB -0.39 0.03 0.05 -0.04 2.12 1.78 1fbpA1 VAL 252 HG13 -0.17 0.00 -0.22 -0.04 0.97 0.54 1fbpA1 VAL 252 HG23 -0.47 -0.01 -0.07 -0.04 0.95 0.35 1fbpA1 HIS 253 H -0.17 0.51 -0.27 -0.55 8.41 7.93 1fbpA1 HIS 253 HA 0.03 0.01 0.33 -0.75 4.63 4.25 1fbpA1 HIS 253 HB2 -0.11 0.08 0.05 -0.04 3.26 3.24 1fbpA1 HIS 253 HB3 -0.06 0.02 0.05 -0.04 3.20 3.16 1fbpA1 HIS 253 HD2 0.02 0.01 -0.25 -0.04 6.97 6.70 1fbpA1 HIS 253 HE1 0.05 -0.00 -0.12 -0.04 7.75 7.64 1fbpA1 ARG 254 H 0.00 0.53 -0.24 -0.55 8.46 8.20 1fbpA1 ARG 254 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1fbpA1 ARG 254 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1fbpA1 ARG 254 HB3 0.01 0.10 0.05 -0.04 1.80 1.92 1fbpA1 ARG 254 HG2 0.06 -0.03 -0.08 -0.04 1.67 1.58 1fbpA1 ARG 254 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1fbpA1 ARG 254 HD2 0.08 0.06 -0.26 -0.04 3.22 3.05 1fbpA1 ARG 254 HD3 0.08 0.02 -0.15 -0.04 3.22 3.12 1fbpA1 THR 255 H -0.02 0.48 -0.30 -0.55 8.28 7.90 1fbpA1 THR 255 HA 0.06 0.10 0.23 -0.75 4.39 4.03 1fbpA1 THR 255 HB 0.02 0.13 0.01 -0.04 4.32 4.45 1fbpA1 THR 255 HG23 0.09 -0.03 -0.38 -0.04 1.22 0.86 1fbpA1 LEU 256 H -0.06 0.53 -0.14 -0.55 8.37 8.15 1fbpA1 LEU 256 HA -0.02 -0.00 0.23 -0.75 4.35 3.81 1fbpA1 LEU 256 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1fbpA1 LEU 256 HB3 -0.15 0.15 0.04 -0.04 1.64 1.64 1fbpA1 LEU 256 HG -0.05 0.03 -0.37 -0.04 1.64 1.21 1fbpA1 LEU 256 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.72 1fbpA1 LEU 256 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1fbpA1 VAL 257 H -0.12 0.29 -0.44 -0.55 8.24 7.42 1fbpA1 VAL 257 HA -0.03 0.11 0.54 -0.75 4.13 3.99 1fbpA1 VAL 257 HB -0.05 0.04 0.09 -0.04 2.12 2.16 1fbpA1 VAL 257 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1fbpA1 VAL 257 HG23 -0.26 0.02 -0.06 -0.04 0.95 0.61 1fbpA1 TYR 258 H 0.09 0.49 0.00 -0.55 8.29 8.32 1fbpA1 TYR 258 HA -0.03 0.16 0.83 -0.75 4.56 4.76 1fbpA1 TYR 258 HB2 -0.03 -0.06 0.06 -0.04 3.06 2.99 1fbpA1 TYR 258 HB3 -0.02 0.09 0.06 -0.04 2.98 3.06 1fbpA1 TYR 258 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.05 1fbpA1 TYR 258 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 1fbpA1 GLY 259 H 0.02 0.39 0.11 -0.55 8.43 8.40 1fbpA1 GLY 259 HA2 -0.02 0.06 0.35 -0.51 4.01 3.88 1fbpA1 GLY 259 HA3 -0.11 0.09 0.71 -0.51 4.01 4.18 1fbpA1 GLY 260 H 0.02 0.12 0.19 -0.55 8.43 8.22 1fbpA1 GLY 260 HA2 0.10 -0.08 0.33 -0.51 4.01 3.86 1fbpA1 GLY 260 HA3 0.09 0.35 1.04 -0.51 4.01 4.97 1fbpA1 ILE 261 H 0.21 0.57 0.36 -0.55 8.25 8.83 1fbpA1 ILE 261 HA 0.15 0.27 0.99 -0.75 4.18 4.84 1fbpA1 ILE 261 HB 0.20 -0.05 -0.24 -0.04 1.89 1.75 1fbpA1 ILE 261 HG12 0.09 -0.05 -0.21 -0.04 1.49 1.28 1fbpA1 ILE 261 HG13 0.08 0.13 -0.07 -0.04 1.21 1.31 1fbpA1 ILE 261 HG23 0.36 0.01 0.01 -0.04 0.93 1.26 1fbpA1 ILE 261 HD13 -0.04 -0.02 -0.32 -0.04 0.88 0.46 1fbpA1 PHE 262 H 0.17 0.66 0.37 -0.55 8.34 8.99 1fbpA1 PHE 262 HA 0.13 0.15 0.92 -0.75 4.62 5.06 1fbpA1 PHE 262 HB2 0.08 0.06 -0.19 -0.04 3.15 3.05 1fbpA1 PHE 262 HB3 0.06 0.03 0.01 -0.04 3.06 3.12 1fbpA1 PHE 262 HD2 0.11 0.02 -0.13 -0.04 7.28 7.24 1fbpA1 PHE 262 HE2 0.18 -0.05 -0.17 -0.04 7.38 7.30 1fbpA1 PHE 262 HZ 0.24 -0.06 -0.15 -0.04 7.32 7.31 1fbpA1 MET 263 H -0.50 0.75 0.36 -0.55 8.47 8.54 1fbpA1 MET 263 HA -0.31 0.18 1.13 -0.75 4.52 4.77 1fbpA1 MET 263 HB2 -0.16 -0.01 0.07 -0.04 2.15 2.01 1fbpA1 MET 263 HB3 -0.18 -0.00 0.01 -0.04 2.03 1.81 1fbpA1 MET 263 HG2 -0.09 0.02 -0.08 -0.04 2.63 2.44 1fbpA1 MET 263 HG3 -0.04 -0.10 -0.54 -0.04 2.56 1.84 1fbpA1 MET 263 HE3 0.23 0.01 -0.18 -0.04 2.10 2.12 1fbpA1 TYR 264 H -0.14 0.71 0.20 -0.55 8.29 8.51 1fbpA1 TYR 264 HA -0.07 0.09 0.59 -0.75 4.56 4.41 1fbpA1 TYR 264 HB2 -0.05 -0.03 0.00 -0.04 3.06 2.94 1fbpA1 TYR 264 HB3 0.00 -0.02 0.31 -0.04 2.98 3.24 1fbpA1 TYR 264 HD2 0.14 0.09 -0.07 -0.04 7.15 7.26 1fbpA1 TYR 264 HE2 0.08 0.01 0.02 -0.04 6.85 6.92 1fbpA1 PRO 265 HA 0.03 0.10 0.55 -0.51 4.44 4.61 1fbpA1 PRO 265 HB2 -0.00 0.03 0.16 -0.04 2.28 2.43 1fbpA1 PRO 265 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 1fbpA1 PRO 265 HG2 -0.09 0.17 -0.18 -0.04 2.03 1.89 1fbpA1 PRO 265 HG3 -0.37 -0.01 -0.02 -0.04 2.03 1.59 1fbpA1 PRO 265 HD2 -0.22 0.06 0.02 -0.04 3.68 3.50 1fbpA1 PRO 265 HD3 -0.22 0.07 -0.13 -0.04 3.65 3.32 1fbpA1 ALA 266 H 0.04 0.12 0.17 -0.55 8.40 8.18 1fbpA1 ALA 266 HA 0.06 0.14 0.56 -0.75 4.34 4.34 1fbpA1 ALA 266 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1fbpA1 ASN 267 H 0.04 0.32 -0.06 -0.55 8.53 8.27 1fbpA1 ASN 267 HD21 -0.44 -0.03 -0.07 -0.04 7.03 6.44 1fbpA1 ASN 267 HD22 0.06 0.06 -0.24 -0.04 7.74 7.58 1fbpA1 ASN 267 HA 0.08 0.34 0.26 -0.75 4.76 4.69 1fbpA1 ASN 267 HB2 0.05 -0.01 0.03 -0.04 2.88 2.91 1fbpA1 ASN 267 HB3 0.21 0.15 -0.15 -0.04 2.79 2.95 1fbpA1 LYS 268 H -0.04 0.15 0.13 -0.55 8.42 8.11 1fbpA1 LYS 268 HA 0.01 0.18 0.51 -0.75 4.32 4.27 1fbpA1 LYS 268 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1fbpA1 LYS 268 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 1fbpA1 LYS 268 HG2 0.01 -0.01 0.16 -0.04 1.46 1.58 1fbpA1 LYS 268 HG3 0.01 0.05 0.10 -0.04 1.46 1.57 1fbpA1 LYS 268 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1fbpA1 LYS 268 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 1fbpA1 LYS 268 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1fbpA1 LYS 268 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1fbpA1 LYS 269 H -0.03 0.01 -0.37 -0.55 8.42 7.48 1fbpA1 LYS 269 HA 0.00 0.16 0.60 -0.75 4.32 4.33 1fbpA1 LYS 269 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 1fbpA1 LYS 269 HB3 0.00 0.11 0.00 -0.04 1.79 1.86 1fbpA1 LYS 269 HG2 0.00 0.08 -0.05 -0.04 1.46 1.45 1fbpA1 LYS 269 HG3 -0.07 -0.11 -0.08 -0.04 1.46 1.16 1fbpA1 LYS 269 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 1fbpA1 LYS 269 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1fbpA1 LYS 269 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 1fbpA1 LYS 269 HE3 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1fbpA1 SER 270 H 0.01 0.29 -0.95 -0.55 8.46 7.25 1fbpA1 SER 270 HA 0.01 0.13 0.28 -0.75 4.49 4.15 1fbpA1 SER 270 HB2 0.00 0.08 0.17 -0.04 3.95 4.17 1fbpA1 SER 270 HB3 0.01 0.05 0.10 -0.04 3.93 4.04 1fbpA1 PRO 271 HA 0.02 0.04 0.63 -0.51 4.44 4.62 1fbpA1 PRO 271 HB2 0.01 0.04 0.16 -0.04 2.28 2.44 1fbpA1 PRO 271 HB3 0.01 0.02 0.16 -0.04 2.02 2.18 1fbpA1 PRO 271 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 1fbpA1 PRO 271 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 1fbpA1 PRO 271 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1fbpA1 PRO 271 HD3 0.02 0.15 0.01 -0.04 3.65 3.78 1fbpA1 LYS 272 H 0.01 0.39 -0.87 -0.55 8.42 7.40 1fbpA1 LYS 272 HA -0.01 0.12 0.54 -0.75 4.32 4.21 1fbpA1 LYS 272 HB2 -0.00 0.13 0.13 -0.04 1.87 2.09 1fbpA1 LYS 272 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1fbpA1 LYS 272 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1fbpA1 LYS 272 HG3 0.00 -0.08 -0.39 -0.04 1.46 0.95 1fbpA1 LYS 272 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1fbpA1 LYS 272 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1fbpA1 LYS 272 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1fbpA1 LYS 272 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1fbpA1 GLY 273 H 0.01 0.65 0.12 -0.55 8.43 8.66 1fbpA1 GLY 273 HA2 0.06 -0.00 0.27 -0.51 4.01 3.83 1fbpA1 GLY 273 HA3 0.01 0.14 0.49 -0.51 4.01 4.15 1fbpA1 LYS 274 H -0.27 0.10 0.11 -0.55 8.42 7.81 1fbpA1 LYS 274 HA -0.10 0.26 0.75 -0.75 4.32 4.47 1fbpA1 LYS 274 HB2 -0.18 -0.02 0.05 -0.04 1.87 1.67 1fbpA1 LYS 274 HB3 -0.87 -0.06 0.10 -0.04 1.79 0.93 1fbpA1 LYS 274 HG2 -0.10 -0.01 -0.13 -0.04 1.46 1.17 1fbpA1 LYS 274 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1fbpA1 LYS 274 HD2 0.12 0.01 -0.01 -0.04 1.69 1.77 1fbpA1 LYS 274 HD3 -0.14 -0.05 -0.05 -0.04 1.68 1.40 1fbpA1 LYS 274 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1fbpA1 LYS 274 HE3 0.09 0.04 -0.01 -0.04 2.99 3.06 1fbpA1 LEU 275 H -0.34 0.05 0.11 -0.55 8.37 7.64 1fbpA1 LEU 275 HA -0.10 0.00 0.42 -0.75 4.35 3.92 1fbpA1 LEU 275 HB2 -0.07 0.18 0.07 -0.04 1.64 1.78 1fbpA1 LEU 275 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.54 1fbpA1 LEU 275 HG -0.46 -0.00 0.12 -0.04 1.64 1.26 1fbpA1 LEU 275 HD13 0.21 0.00 -0.05 -0.04 0.93 1.06 1fbpA1 LEU 275 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 1fbpA1 ARG 276 H -0.06 -0.00 0.17 -0.55 8.46 8.02 1fbpA1 ARG 276 HA -0.12 0.35 0.80 -0.75 4.34 4.62 1fbpA1 ARG 276 HB2 -0.33 -0.23 0.08 -0.04 1.90 1.38 1fbpA1 ARG 276 HB3 -0.49 0.11 -0.04 -0.04 1.80 1.34 1fbpA1 ARG 276 HG2 -0.03 0.05 -0.17 -0.04 1.67 1.48 1fbpA1 ARG 276 HG3 0.13 -0.07 0.00 -0.04 1.67 1.69 1fbpA1 ARG 276 HD2 0.04 -0.08 -0.09 -0.04 3.22 3.04 1fbpA1 ARG 276 HD3 -0.03 0.15 -0.35 -0.04 3.22 2.94 1fbpA1 LEU 277 H -0.15 0.83 0.19 -0.55 8.37 8.69 1fbpA1 LEU 277 HA -0.08 -0.03 0.17 -0.75 4.35 3.67 1fbpA1 LEU 277 HB2 -0.06 0.10 -0.16 -0.04 1.64 1.48 1fbpA1 LEU 277 HB3 -0.08 0.01 0.05 -0.04 1.64 1.57 1fbpA1 LEU 277 HG -0.01 0.02 -0.22 -0.04 1.64 1.38 1fbpA1 LEU 277 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1fbpA1 LEU 277 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1fbpA1 LEU 278 H -0.25 0.24 -0.00 -0.55 8.37 7.81 1fbpA1 LEU 278 HA 0.02 0.14 0.17 -0.75 4.35 3.93 1fbpA1 LEU 278 HB2 -0.17 0.03 0.10 -0.04 1.64 1.55 1fbpA1 LEU 278 HB3 0.10 0.01 -0.02 -0.04 1.64 1.69 1fbpA1 LEU 278 HG -0.08 0.06 0.15 -0.04 1.64 1.72 1fbpA1 LEU 278 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1fbpA1 LEU 278 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1fbpA1 TYR 279 H -0.65 -0.00 -0.31 -0.55 8.29 6.78 1fbpA1 TYR 279 HA 0.02 0.32 0.78 -0.75 4.56 4.93 1fbpA1 TYR 279 HB2 0.01 -0.09 -0.36 -0.04 3.06 2.57 1fbpA1 TYR 279 HB3 -0.01 0.03 -0.44 -0.04 2.98 2.53 1fbpA1 TYR 279 HD2 -0.01 -0.01 -0.23 -0.04 7.15 6.85 1fbpA1 TYR 279 HE2 0.04 0.04 -0.14 -0.04 6.85 6.75 1fbpA1 GLU 280 H -0.10 0.21 -0.07 -0.55 8.60 8.09 1fbpA1 GLU 280 HA 0.05 0.17 0.88 -0.75 4.29 4.63 1fbpA1 GLU 280 HB2 -0.02 0.06 0.23 -0.04 2.09 2.33 1fbpA1 GLU 280 HB3 0.01 0.01 -0.04 -0.04 1.99 1.92 1fbpA1 GLU 280 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1fbpA1 GLU 280 HG3 0.14 0.04 -0.11 -0.04 2.34 2.36 1fbpA1 CYS 281 H -0.04 0.59 0.10 -0.55 8.50 8.60 1fbpA1 CYS 281 HA 0.03 0.01 0.13 -0.75 4.58 3.98 1fbpA1 CYS 281 HB2 -0.02 0.05 -0.03 -0.04 2.97 2.93 1fbpA1 CYS 281 HB3 0.01 -0.02 -0.19 -0.04 2.97 2.74 1fbpA1 ASN 282 H -0.01 0.69 -0.03 -0.55 8.53 8.64 1fbpA1 ASN 282 HD21 0.05 0.14 -0.15 -0.04 7.03 7.03 1fbpA1 ASN 282 HD22 0.06 -0.11 -0.15 -0.04 7.74 7.50 1fbpA1 ASN 282 HA 0.05 -0.04 0.34 -0.75 4.76 4.35 1fbpA1 ASN 282 HB2 0.03 0.24 0.07 -0.04 2.88 3.18 1fbpA1 ASN 282 HB3 0.05 -0.00 -0.06 -0.04 2.79 2.74 1fbpA1 PRO 283 HA -0.03 0.06 0.39 -0.51 4.44 4.35 1fbpA1 PRO 283 HB2 -0.04 0.00 -0.05 -0.04 2.28 2.15 1fbpA1 PRO 283 HB3 -0.14 0.15 0.12 -0.04 2.02 2.11 1fbpA1 PRO 283 HG2 0.02 0.15 -0.24 -0.04 2.03 1.91 1fbpA1 PRO 283 HG3 -0.04 0.05 -0.18 -0.04 2.03 1.81 1fbpA1 PRO 283 HD2 0.01 0.02 -0.80 -0.04 3.68 2.87 1fbpA1 PRO 283 HD3 0.01 0.29 -0.18 -0.04 3.65 3.73 1fbpA1 MET 284 H 0.02 0.37 -0.44 -0.55 8.47 7.88 1fbpA1 MET 284 HA 0.06 0.04 0.31 -0.75 4.52 4.17 1fbpA1 MET 284 HB2 0.01 0.15 0.02 -0.04 2.15 2.29 1fbpA1 MET 284 HB3 -0.01 -0.07 -0.10 -0.04 2.03 1.81 1fbpA1 MET 284 HG2 -0.04 0.14 -0.02 -0.04 2.63 2.66 1fbpA1 MET 284 HG3 -0.10 -0.11 -0.11 -0.04 2.56 2.20 1fbpA1 MET 284 HE3 -0.42 -0.01 -0.16 -0.04 2.10 1.47 1fbpA1 ALA 285 H 0.05 0.64 -0.16 -0.55 8.40 8.38 1fbpA1 ALA 285 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 1fbpA1 ALA 285 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1fbpA1 TYR 286 H 0.15 0.63 -0.17 -0.55 8.29 8.35 1fbpA1 TYR 286 HA 0.01 0.01 0.27 -0.75 4.56 4.10 1fbpA1 TYR 286 HB2 -0.01 0.05 0.02 -0.04 3.06 3.09 1fbpA1 TYR 286 HB3 -0.01 0.08 0.07 -0.04 2.98 3.07 1fbpA1 TYR 286 HD2 0.00 0.06 -0.20 -0.04 7.15 6.97 1fbpA1 TYR 286 HE2 0.02 0.05 -0.36 -0.04 6.85 6.52 1fbpA1 VAL 287 H 0.17 0.55 -0.18 -0.55 8.24 8.23 1fbpA1 VAL 287 HA 0.10 0.02 0.32 -0.75 4.13 3.82 1fbpA1 VAL 287 HB 0.13 0.07 0.02 -0.04 2.12 2.29 1fbpA1 VAL 287 HG13 0.14 -0.02 -0.26 -0.04 0.97 0.79 1fbpA1 VAL 287 HG23 0.13 0.04 -0.09 -0.04 0.95 0.99 1fbpA1 MET 288 H 0.05 0.51 -0.38 -0.55 8.47 8.11 1fbpA1 MET 288 HA 0.02 0.00 0.27 -0.75 4.52 4.05 1fbpA1 MET 288 HB2 0.03 0.10 0.09 -0.04 2.15 2.33 1fbpA1 MET 288 HB3 0.02 -0.07 -0.34 -0.04 2.03 1.61 1fbpA1 MET 288 HG2 0.05 0.12 -0.05 -0.04 2.63 2.71 1fbpA1 MET 288 HG3 0.05 -0.10 -0.07 -0.04 2.56 2.40 1fbpA1 MET 288 HE3 0.03 -0.01 -0.17 -0.04 2.10 1.90 1fbpA1 GLU 289 H -0.03 0.66 -0.05 -0.55 8.60 8.63 1fbpA1 GLU 289 HA -0.04 0.19 0.50 -0.75 4.29 4.20 1fbpA1 GLU 289 HB2 -0.12 0.07 0.12 -0.04 2.09 2.13 1fbpA1 GLU 289 HB3 -0.09 0.01 0.05 -0.04 1.99 1.91 1fbpA1 GLU 289 HG2 -0.03 0.10 0.12 -0.04 2.34 2.49 1fbpA1 GLU 289 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 1fbpA1 LYS 290 H -0.16 0.58 -0.22 -0.55 8.42 8.07 1fbpA1 LYS 290 HA -0.10 0.03 0.29 -0.75 4.32 3.78 1fbpA1 LYS 290 HB2 -0.07 0.06 0.05 -0.04 1.87 1.86 1fbpA1 LYS 290 HB3 -0.04 -0.10 -0.13 -0.04 1.79 1.48 1fbpA1 LYS 290 HG2 -0.57 0.03 -0.02 -0.04 1.46 0.86 1fbpA1 LYS 290 HG3 -0.28 -0.10 -0.20 -0.04 1.46 0.84 1fbpA1 LYS 290 HD2 -0.06 0.11 -0.11 -0.04 1.69 1.59 1fbpA1 LYS 290 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1fbpA1 LYS 290 HE2 -0.36 -0.07 -0.07 -0.04 2.99 2.45 1fbpA1 LYS 290 HE3 -0.23 -0.08 -0.15 -0.04 2.99 2.49 1fbpA1 ALA 291 H -0.02 0.51 -0.19 -0.55 8.40 8.15 1fbpA1 ALA 291 HA -0.01 0.26 0.84 -0.75 4.34 4.67 1fbpA1 ALA 291 HB3 -0.00 -0.09 -0.00 -0.04 1.41 1.27 1fbpA1 GLY 292 H -0.03 0.38 -0.54 -0.55 8.43 7.69 1fbpA1 GLY 292 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 1fbpA1 GLY 292 HA3 -0.01 0.01 0.44 -0.51 4.01 3.93 1fbpA1 GLY 293 H -0.01 0.49 0.09 -0.55 8.43 8.45 1fbpA1 GLY 293 HA2 0.00 0.11 0.70 -0.51 4.01 4.31 1fbpA1 GLY 293 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 1fbpA1 LEU 294 H 0.02 0.54 0.22 -0.55 8.37 8.60 1fbpA1 LEU 294 HA -0.00 0.20 0.92 -0.75 4.35 4.72 1fbpA1 LEU 294 HB2 0.00 -0.03 -0.11 -0.04 1.64 1.46 1fbpA1 LEU 294 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 1fbpA1 LEU 294 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 1fbpA1 LEU 294 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 1fbpA1 LEU 294 HD23 -0.01 0.06 -0.17 -0.04 0.89 0.73 1fbpA1 ALA 295 H -0.00 0.22 0.14 -0.55 8.40 8.22 1fbpA1 ALA 295 HA 0.02 0.31 0.95 -0.75 4.34 4.87 1fbpA1 ALA 295 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1fbpA1 THR 296 H -0.02 0.80 0.37 -0.55 8.28 8.89 1fbpA1 THR 296 HA -0.04 0.16 0.97 -0.75 4.39 4.72 1fbpA1 THR 296 HB -0.05 0.03 -0.24 -0.04 4.32 4.03 1fbpA1 THR 296 HG23 -0.08 0.04 -0.11 -0.04 1.22 1.03 1fbpA1 THR 297 H -0.07 0.71 0.22 -0.55 8.28 8.59 1fbpA1 THR 297 HA -0.07 0.24 0.48 -0.75 4.39 4.29 1fbpA1 THR 297 HB -0.07 0.05 0.13 -0.04 4.32 4.39 1fbpA1 THR 297 HG23 -0.03 0.12 -0.02 -0.04 1.22 1.24 1fbpA1 GLY 298 H -0.18 0.06 -0.29 -0.55 8.43 7.47 1fbpA1 GLY 298 HA2 -0.52 0.04 0.22 -0.51 4.01 3.24 1fbpA1 GLY 298 HA3 -0.89 0.18 0.66 -0.51 4.01 3.45 1fbpA1 LYS 299 H -0.20 0.01 -0.50 -0.55 8.42 7.18 1fbpA1 LYS 299 HA -0.12 0.26 0.82 -0.75 4.32 4.53 1fbpA1 LYS 299 HB2 -0.08 -0.07 0.05 -0.04 1.87 1.73 1fbpA1 LYS 299 HB3 -0.05 0.04 -0.04 -0.04 1.79 1.69 1fbpA1 LYS 299 HG2 -0.07 0.07 -0.10 -0.04 1.46 1.33 1fbpA1 LYS 299 HG3 -0.13 -0.03 -0.14 -0.04 1.46 1.12 1fbpA1 LYS 299 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1fbpA1 LYS 299 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1fbpA1 LYS 299 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1fbpA1 LYS 299 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1fbpA1 GLU 300 H -0.08 0.01 0.08 -0.55 8.60 8.07 1fbpA1 GLU 300 HA -0.04 0.29 0.87 -0.75 4.29 4.66 1fbpA1 GLU 300 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1fbpA1 GLU 300 HB3 -0.03 0.07 -0.14 -0.04 1.99 1.85 1fbpA1 GLU 300 HG2 -0.04 -0.19 -0.05 -0.04 2.34 2.02 1fbpA1 GLU 300 HG3 -0.02 0.14 -0.17 -0.04 2.34 2.25 1fbpA1 ALA 301 H -0.02 0.19 0.13 -0.55 8.40 8.16 1fbpA1 ALA 301 HA -0.02 0.21 0.72 -0.75 4.34 4.50 1fbpA1 ALA 301 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1fbpA1 VAL 302 H -0.01 0.53 0.17 -0.55 8.24 8.38 1fbpA1 VAL 302 HA -0.01 0.09 0.29 -0.75 4.13 3.75 1fbpA1 VAL 302 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 1fbpA1 VAL 302 HG13 0.02 0.00 -0.26 -0.04 0.97 0.69 1fbpA1 VAL 302 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 1fbpA1 LEU 303 H 0.02 0.11 -0.24 -0.55 8.37 7.70 1fbpA1 LEU 303 HA 0.06 0.06 0.16 -0.75 4.35 3.87 1fbpA1 LEU 303 HB2 0.03 0.01 -0.02 -0.04 1.64 1.61 1fbpA1 LEU 303 HB3 0.06 0.03 -0.13 -0.04 1.64 1.56 1fbpA1 LEU 303 HG 0.04 -0.11 -0.12 -0.04 1.64 1.42 1fbpA1 LEU 303 HD13 0.01 0.04 -0.19 -0.04 0.93 0.75 1fbpA1 LEU 303 HD23 0.13 0.06 -0.21 -0.04 0.89 0.83 1fbpA1 ASP 304 H 0.01 0.27 -0.59 -0.55 8.40 7.54 1fbpA1 ASP 304 HA 0.02 0.14 0.56 -0.75 4.63 4.60 1fbpA1 ASP 304 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 1fbpA1 ASP 304 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 1fbpA1 ILE 305 H 0.01 0.30 -0.22 -0.55 8.25 7.79 1fbpA1 ILE 305 HA -0.01 -0.01 0.27 -0.75 4.18 3.68 1fbpA1 ILE 305 HB -0.00 0.03 0.05 -0.04 1.89 1.93 1fbpA1 ILE 305 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 1fbpA1 ILE 305 HG13 -0.01 0.07 0.06 -0.04 1.21 1.29 1fbpA1 ILE 305 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1fbpA1 ILE 305 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1fbpA1 VAL 306 H -0.01 0.08 0.15 -0.55 8.24 7.92 1fbpA1 VAL 306 HA -0.01 0.18 0.72 -0.75 4.13 4.27 1fbpA1 VAL 306 HB -0.01 -0.09 0.19 -0.04 2.12 2.16 1fbpA1 VAL 306 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.90 1fbpA1 VAL 306 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1fbpA1 PRO 307 HA -0.02 -0.07 0.35 -0.51 4.44 4.19 1fbpA1 PRO 307 HB2 -0.05 -0.00 -0.17 -0.04 2.28 2.03 1fbpA1 PRO 307 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 1fbpA1 PRO 307 HG2 -0.02 0.21 -0.18 -0.04 2.03 2.00 1fbpA1 PRO 307 HG3 -0.01 -0.04 -0.12 -0.04 2.03 1.81 1fbpA1 PRO 307 HD2 -0.04 0.21 -0.27 -0.04 3.68 3.54 1fbpA1 PRO 307 HD3 -0.01 0.39 0.12 -0.04 3.65 4.11 1fbpA1 THR 308 H -0.03 0.03 0.21 -0.55 8.28 7.95 1fbpA1 THR 308 HA -0.02 0.24 0.86 -0.75 4.39 4.71 1fbpA1 THR 308 HB -0.01 -0.05 0.07 -0.04 4.32 4.28 1fbpA1 THR 308 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 1fbpA1 ASP 309 H -0.03 0.14 0.23 -0.55 8.40 8.19 1fbpA1 ASP 309 HA -0.03 0.19 0.72 -0.75 4.63 4.76 1fbpA1 ASP 309 HB2 -0.00 0.11 -0.15 -0.04 2.71 2.63 1fbpA1 ASP 309 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 1fbpA1 ILE 310 H -0.08 0.19 0.14 -0.55 8.25 7.94 1fbpA1 ILE 310 HA -0.09 0.18 0.60 -0.75 4.18 4.12 1fbpA1 ILE 310 HB -0.25 0.05 -0.02 -0.04 1.89 1.63 1fbpA1 ILE 310 HG12 -0.15 -0.06 0.14 -0.04 1.49 1.39 1fbpA1 ILE 310 HG13 -0.60 0.04 0.08 -0.04 1.21 0.69 1fbpA1 ILE 310 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 1fbpA1 ILE 310 HD13 -0.17 0.03 -0.00 -0.04 0.88 0.70 1fbpA1 HIS 311 H -0.06 0.05 -0.01 -0.55 8.41 7.84 1fbpA1 HIS 311 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1fbpA1 HIS 311 HB2 0.03 -0.02 0.10 -0.04 3.26 3.34 1fbpA1 HIS 311 HB3 0.06 0.03 0.17 -0.04 3.20 3.41 1fbpA1 HIS 311 HD2 0.03 -0.02 0.11 -0.04 6.97 7.05 1fbpA1 HIS 311 HE1 -0.01 0.35 0.04 -0.04 7.75 8.08 1fbpA1 GLN 312 H -0.03 0.11 -0.80 -0.55 8.47 7.21 1fbpA1 GLN 312 HE21 -0.02 0.07 -0.10 -0.04 6.97 6.88 1fbpA1 GLN 312 HE22 -0.02 0.08 -0.08 -0.04 7.69 7.62 1fbpA1 GLN 312 HA -0.00 0.08 0.45 -0.75 4.36 4.14 1fbpA1 GLN 312 HB2 -0.02 -0.12 0.08 -0.04 2.15 2.05 1fbpA1 GLN 312 HB3 -0.05 0.03 0.02 -0.04 2.02 1.98 1fbpA1 GLN 312 HG2 -0.03 0.19 -0.23 -0.04 2.40 2.29 1fbpA1 GLN 312 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 1fbpA1 ARG 313 H -0.02 0.13 0.18 -0.55 8.46 8.20 1fbpA1 ARG 313 HA -0.07 0.04 0.82 -0.75 4.34 4.38 1fbpA1 ARG 313 HB2 -0.03 -0.09 -0.07 -0.04 1.90 1.67 1fbpA1 ARG 313 HB3 -0.05 0.15 -0.33 -0.04 1.80 1.53 1fbpA1 ARG 313 HG2 -0.03 0.04 -0.24 -0.04 1.67 1.40 1fbpA1 ARG 313 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1fbpA1 ARG 313 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1fbpA1 ARG 313 HD3 -0.03 0.27 0.07 -0.04 3.22 3.49 1fbpA1 ALA 314 H -0.05 0.54 0.07 -0.55 8.40 8.42 1fbpA1 ALA 314 HA -0.02 0.17 0.62 -0.75 4.34 4.36 1fbpA1 ALA 314 HB3 -0.03 -0.03 -0.11 -0.04 1.41 1.21 1fbpA1 PRO 315 HA 0.03 0.15 0.74 -0.51 4.44 4.85 1fbpA1 PRO 315 HB2 -0.03 0.01 0.05 -0.04 2.28 2.26 1fbpA1 PRO 315 HB3 0.01 -0.13 0.09 -0.04 2.02 1.95 1fbpA1 PRO 315 HG2 -0.01 0.02 -0.08 -0.04 2.03 1.92 1fbpA1 PRO 315 HG3 0.01 -0.01 -0.37 -0.04 2.03 1.62 1fbpA1 PRO 315 HD2 -0.02 0.00 0.17 -0.04 3.68 3.79 1fbpA1 PRO 315 HD3 -0.01 0.34 -0.01 -0.04 3.65 3.93 1fbpA1 ILE 316 H 0.04 0.50 0.21 -0.55 8.25 8.45 1fbpA1 ILE 316 HA 0.01 0.21 0.68 -0.75 4.18 4.33 1fbpA1 ILE 316 HB 0.04 0.07 -0.30 -0.04 1.89 1.67 1fbpA1 ILE 316 HG12 0.19 -0.07 -0.20 -0.04 1.49 1.37 1fbpA1 ILE 316 HG13 0.10 0.03 -0.29 -0.04 1.21 1.01 1fbpA1 ILE 316 HG23 0.12 -0.02 -0.02 -0.04 0.93 0.96 1fbpA1 ILE 316 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 1fbpA1 ILE 317 H -0.00 0.57 0.25 -0.55 8.25 8.52 1fbpA1 ILE 317 HA -0.06 0.17 0.77 -0.75 4.18 4.30 1fbpA1 ILE 317 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1fbpA1 ILE 317 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.30 1fbpA1 ILE 317 HG13 -0.07 -0.01 -0.01 -0.04 1.21 1.08 1fbpA1 ILE 317 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.69 1fbpA1 ILE 317 HD13 -0.08 -0.04 -0.46 -0.04 0.88 0.27 1fbpA1 LEU 318 H 0.09 0.62 0.35 -0.55 8.37 8.88 1fbpA1 LEU 318 HA 0.05 0.25 0.88 -0.75 4.35 4.78 1fbpA1 LEU 318 HB2 0.09 0.09 0.12 -0.04 1.64 1.90 1fbpA1 LEU 318 HB3 0.08 -0.07 0.10 -0.04 1.64 1.72 1fbpA1 LEU 318 HG 0.32 -0.07 -0.15 -0.04 1.64 1.70 1fbpA1 LEU 318 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.84 1fbpA1 LEU 318 HD23 0.11 0.01 -0.22 -0.04 0.89 0.74 1fbpA1 GLY 319 H 0.05 0.56 0.34 -0.55 8.43 8.83 1fbpA1 GLY 319 HA2 0.07 0.00 0.21 -0.51 4.01 3.78 1fbpA1 GLY 319 HA3 0.10 0.22 1.06 -0.51 4.01 4.88 1fbpA1 SER 320 H 0.06 0.54 0.28 -0.55 8.46 8.80 1fbpA1 SER 320 HA 0.02 0.30 0.54 -0.75 4.49 4.60 1fbpA1 SER 320 HB2 0.06 -0.16 0.09 -0.04 3.95 3.91 1fbpA1 SER 320 HB3 0.03 0.19 -0.34 -0.04 3.93 3.78 1fbpA1 PRO 321 HA 0.01 -0.01 0.51 -0.51 4.44 4.44 1fbpA1 PRO 321 HB2 0.01 -0.04 0.21 -0.04 2.28 2.42 1fbpA1 PRO 321 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1fbpA1 PRO 321 HG2 0.00 0.11 0.19 -0.04 2.03 2.29 1fbpA1 PRO 321 HG3 0.00 0.09 0.21 -0.04 2.03 2.29 1fbpA1 PRO 321 HD2 0.01 0.06 0.47 -0.04 3.68 4.19 1fbpA1 PRO 321 HD3 0.01 0.23 0.34 -0.04 3.65 4.19 1fbpA1 GLU 322 H 0.03 0.57 0.18 -0.55 8.60 8.83 1fbpA1 GLU 322 HA 0.03 -0.00 0.40 -0.75 4.29 3.97 1fbpA1 GLU 322 HB2 0.05 0.08 -0.06 -0.04 2.09 2.12 1fbpA1 GLU 322 HB3 0.05 -0.01 0.04 -0.04 1.99 2.03 1fbpA1 GLU 322 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1fbpA1 GLU 322 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1fbpA1 ASP 323 H 0.07 0.22 -0.52 -0.55 8.40 7.63 1fbpA1 ASP 323 HA 0.14 0.15 0.72 -0.75 4.63 4.89 1fbpA1 ASP 323 HB2 0.13 0.11 -0.11 -0.04 2.71 2.81 1fbpA1 ASP 323 HB3 0.24 -0.02 -0.11 -0.04 2.70 2.77 1fbpA1 VAL 324 H 0.03 0.53 -0.06 -0.55 8.24 8.19 1fbpA1 VAL 324 HA -0.07 0.01 0.44 -0.75 4.13 3.76 1fbpA1 VAL 324 HB 0.00 0.11 0.05 -0.04 2.12 2.24 1fbpA1 VAL 324 HG13 -0.03 -0.04 -0.20 -0.04 0.97 0.67 1fbpA1 VAL 324 HG23 0.02 0.06 -0.26 -0.04 0.95 0.72 1fbpA1 THR 325 H 0.01 0.58 -0.12 -0.55 8.28 8.20 1fbpA1 THR 325 HA -0.01 0.05 0.28 -0.75 4.39 3.96 1fbpA1 THR 325 HB 0.00 -0.00 -0.03 -0.04 4.32 4.25 1fbpA1 THR 325 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 1fbpA1 GLU 326 H 0.02 0.32 -0.28 -0.55 8.60 8.12 1fbpA1 GLU 326 HA 0.02 0.03 0.35 -0.75 4.29 3.94 1fbpA1 GLU 326 HB2 0.06 0.14 0.16 -0.04 2.09 2.41 1fbpA1 GLU 326 HB3 0.08 0.08 0.09 -0.04 1.99 2.21 1fbpA1 GLU 326 HG2 0.18 -0.03 -0.18 -0.04 2.34 2.27 1fbpA1 GLU 326 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 1fbpA1 LEU 327 H -0.14 0.35 -0.50 -0.55 8.37 7.53 1fbpA1 LEU 327 HA -0.21 0.07 0.42 -0.75 4.35 3.87 1fbpA1 LEU 327 HB2 -1.06 0.02 -0.00 -0.04 1.64 0.56 1fbpA1 LEU 327 HB3 -0.28 0.12 0.03 -0.04 1.64 1.47 1fbpA1 LEU 327 HG 0.13 -0.01 -0.31 -0.04 1.64 1.41 1fbpA1 LEU 327 HD13 -0.30 -0.03 -0.12 -0.04 0.93 0.43 1fbpA1 LEU 327 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 1fbpA1 LEU 328 H -0.03 0.51 -0.17 -0.55 8.37 8.14 1fbpA1 LEU 328 HA 0.12 0.02 0.48 -0.75 4.35 4.23 1fbpA1 LEU 328 HB2 -0.00 0.13 0.16 -0.04 1.64 1.88 1fbpA1 LEU 328 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1fbpA1 LEU 328 HG -0.04 0.06 -0.00 -0.04 1.64 1.62 1fbpA1 LEU 328 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1fbpA1 LEU 328 HD23 -0.10 -0.04 -0.06 -0.04 0.89 0.65 1fbpA1 GLU 329 H 0.01 0.64 -0.22 -0.55 8.60 8.49 1fbpA1 GLU 329 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1fbpA1 GLU 329 HB2 0.01 0.22 0.16 -0.04 2.09 2.44 1fbpA1 GLU 329 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 1fbpA1 GLU 329 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1fbpA1 GLU 329 HG3 0.01 0.34 -0.03 -0.04 2.34 2.61 1fbpA1 ILE 330 H 0.02 0.36 -0.27 -0.55 8.25 7.81 1fbpA1 ILE 330 HA 0.02 0.01 0.19 -0.75 4.18 3.65 1fbpA1 ILE 330 HB -0.05 0.11 0.16 -0.04 1.89 2.06 1fbpA1 ILE 330 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.46 1fbpA1 ILE 330 HG13 0.03 0.17 0.11 -0.04 1.21 1.48 1fbpA1 ILE 330 HG23 0.08 -0.02 0.01 -0.04 0.93 0.95 1fbpA1 ILE 330 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.84 1fbpA1 TYR 331 H 0.12 0.52 -0.31 -0.55 8.29 8.07 1fbpA1 TYR 331 HA 0.07 -0.08 0.34 -0.75 4.56 4.13 1fbpA1 TYR 331 HB2 -0.03 0.10 0.22 -0.04 3.06 3.31 1fbpA1 TYR 331 HB3 -0.01 0.04 -0.04 -0.04 2.98 2.93 1fbpA1 TYR 331 HD2 -0.05 0.10 -0.10 -0.04 7.15 7.06 1fbpA1 TYR 331 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 1fbpA1 GLN 332 H 0.12 0.59 -0.19 -0.55 8.47 8.44 1fbpA1 GLN 332 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.85 1fbpA1 GLN 332 HE22 0.01 0.10 0.00 -0.04 7.69 7.75 1fbpA1 GLN 332 HA 0.06 -0.01 0.37 -0.75 4.36 4.04 1fbpA1 GLN 332 HB2 0.05 0.05 0.11 -0.04 2.15 2.31 1fbpA1 GLN 332 HB3 0.03 0.12 0.19 -0.04 2.02 2.32 1fbpA1 GLN 332 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1fbpA1 GLN 332 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 1fbpA1 LYS 333 H 0.01 0.64 -0.09 -0.55 8.42 8.42 1fbpA1 LYS 333 HA -0.08 -0.01 0.37 -0.75 4.32 3.85 1fbpA1 LYS 333 HB2 -0.08 -0.05 0.04 -0.04 1.87 1.73 1fbpA1 LYS 333 HB3 -0.15 0.16 0.07 -0.04 1.79 1.83 1fbpA1 LYS 333 HG2 -0.38 -0.01 -0.01 -0.04 1.46 1.02 1fbpA1 LYS 333 HG3 -0.15 -0.05 0.04 -0.04 1.46 1.26 1fbpA1 LYS 333 HD2 -0.23 0.03 -0.05 -0.04 1.69 1.40 1fbpA1 LYS 333 HD3 -0.24 -0.04 -0.04 -0.04 1.68 1.32 1fbpA1 LYS 333 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.83 1fbpA1 LYS 333 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 1fbpA1 HIS 334 H 0.07 0.38 -0.92 -0.55 8.41 7.39 1fbpA1 HIS 334 HA -0.01 0.14 0.93 -0.75 4.63 4.94 1fbpA1 HIS 334 HB2 -0.05 0.08 0.12 -0.04 3.26 3.37 1fbpA1 HIS 334 HB3 -0.03 -0.12 0.19 -0.04 3.20 3.20 1fbpA1 HIS 334 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.82 1fbpA1 HIS 334 HE1 -0.07 -0.06 -0.06 -0.04 7.75 7.52 1fbpA1 ALA 335 H -0.00 0.44 -0.58 -0.55 8.40 7.70 1fbpA1 ALA 335 HA 0.04 0.11 0.54 -0.75 4.34 4.27 1fbpA1 ALA 335 HB3 0.04 0.06 0.01 -0.04 1.41 1.47