============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 31.470 39.760 126.652 -99.200 -91.000 PHE 12 1.000 29.723 52.395 127.085 -99.200 -91.000 HIS 13 0.900 26.923 52.401 122.224 -99.200 -91.000 PHE 41 1.000 27.190 70.138 113.485 -99.200 -91.000 HIS 52 0.900 18.846 53.397 115.684 -99.200 -91.000 PHE 69 1.000 33.087 57.826 128.515 -99.200 -91.000 PHE 76 1.000 31.084 47.231 128.221 -99.200 -91.000 PHE 81 1.000 37.409 40.590 134.339 -99.200 -91.000 HIS 86 0.900 34.052 31.165 130.633 -99.200 -91.000 TRP 92 1.040 38.181 38.759 138.735 -99.200 -91.000 TRP6 92 1.020 40.452 39.305 138.409 -99.200 -91.000 TYR 108 0.840 43.659 48.479 145.513 -99.200 -91.000 TYR 111 0.840 51.348 50.451 141.624 -99.200 -91.000 HIS 113 0.900 56.157 50.553 146.525 -99.200 -91.000 TYR 135 0.840 54.612 59.641 145.835 -99.200 -91.000 PHE 158 1.000 49.487 19.532 151.742 -99.200 -91.000 TYR 167 0.840 58.860 35.659 151.832 -99.200 -91.000 HIS 181 0.900 43.055 42.095 135.967 -99.200 -91.000 TRP 188 1.040 31.557 63.493 126.964 -99.200 -91.000 TRP6 188 1.020 30.245 61.657 126.233 -99.200 -91.000 HIS 215 0.900 44.777 43.811 131.895 -99.200 -91.000 TYR 242 0.840 40.459 48.632 125.093 -99.200 -91.000 HIS 243 0.900 35.252 56.025 119.460 -99.200 -91.000 PHE 244 1.000 30.674 57.059 122.011 -99.200 -91.000 TYR 247 0.840 32.036 47.214 116.540 -99.200 -91.000 TYR 258 0.840 34.749 64.204 107.094 -99.200 -91.000 PHE 265 1.000 38.460 53.489 112.683 -99.200 -91.000 TYR 266 0.840 40.248 51.136 108.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fiuB1 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.88 1fiuB1 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1fiuB1 MET 1 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.93 1fiuB1 MET 1 HG2 0.01 0.24 -0.21 -0.04 2.63 2.63 1fiuB1 MET 1 HG3 0.01 -0.04 0.01 -0.04 2.56 2.49 1fiuB1 MET 1 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1fiuB1 GLN 2 H 0.02 0.06 0.08 -0.55 8.47 8.09 1fiuB1 GLN 2 HA 0.03 0.16 0.69 -0.75 4.36 4.48 1fiuB1 GLN 2 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1fiuB1 GLN 2 HB3 0.05 -0.03 0.04 -0.04 2.02 2.03 1fiuB1 GLN 2 HG2 0.03 -0.00 -0.00 -0.04 2.40 2.38 1fiuB1 GLN 2 HG3 0.05 -0.01 -0.00 -0.04 2.39 2.38 1fiuB1 GLN 2 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1fiuB1 GLN 2 HE22 0.02 -0.00 -0.13 -0.04 7.69 7.54 1fiuB1 PRO 3 HA -0.01 0.13 0.42 -0.51 4.44 4.46 1fiuB1 PRO 3 HB2 0.06 -0.23 0.08 -0.04 2.28 2.16 1fiuB1 PRO 3 HB3 -0.01 0.08 0.14 -0.04 2.02 2.18 1fiuB1 PRO 3 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 1fiuB1 PRO 3 HG3 0.01 0.15 0.11 -0.04 2.03 2.26 1fiuB1 PRO 3 HD2 0.05 0.02 0.22 -0.04 3.68 3.92 1fiuB1 PRO 3 HD3 0.02 0.30 0.29 -0.04 3.65 4.22 1fiuB1 LEU 4 H -0.05 0.22 0.19 -0.55 8.37 8.18 1fiuB1 LEU 4 HA 0.06 0.15 0.45 -0.75 4.35 4.25 1fiuB1 LEU 4 HB2 -0.10 0.02 0.13 -0.04 1.64 1.64 1fiuB1 LEU 4 HB3 0.05 0.05 0.06 -0.04 1.64 1.75 1fiuB1 LEU 4 HG -0.04 0.00 0.10 -0.04 1.64 1.66 1fiuB1 LEU 4 HD13 -0.03 0.02 0.03 -0.04 0.93 0.92 1fiuB1 LEU 4 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 1fiuB1 PHE 5 H 0.07 0.11 -0.16 -0.55 8.34 7.81 1fiuB1 PHE 5 HA 0.05 0.15 0.52 -0.75 4.62 4.59 1fiuB1 PHE 5 HB2 0.05 -0.02 0.06 -0.04 3.15 3.21 1fiuB1 PHE 5 HB3 0.09 0.03 -0.00 -0.04 3.06 3.13 1fiuB1 PHE 5 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 1fiuB1 PHE 5 HE2 -0.03 0.08 -0.02 -0.04 7.38 7.37 1fiuB1 PHE 5 HZ -0.05 0.12 -0.13 -0.04 7.32 7.22 1fiuB1 THR 6 H 0.17 0.14 -0.30 -0.55 8.28 7.74 1fiuB1 THR 6 HA 0.16 0.03 0.44 -0.75 4.39 4.27 1fiuB1 THR 6 HB 0.09 0.19 0.04 -0.04 4.32 4.60 1fiuB1 THR 6 HG23 0.10 0.00 -0.04 -0.04 1.22 1.24 1fiuB1 GLN 7 H 0.12 0.41 -0.29 -0.55 8.47 8.17 1fiuB1 GLN 7 HA 0.10 0.04 0.43 -0.75 4.36 4.17 1fiuB1 GLN 7 HB2 0.09 0.11 0.14 -0.04 2.15 2.45 1fiuB1 GLN 7 HB3 0.08 -0.02 -0.01 -0.04 2.02 2.03 1fiuB1 GLN 7 HG2 0.06 -0.05 -0.01 -0.04 2.40 2.37 1fiuB1 GLN 7 HG3 0.07 0.13 -0.10 -0.04 2.39 2.44 1fiuB1 GLN 7 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.87 1fiuB1 GLN 7 HE22 0.03 0.45 -0.06 -0.04 7.69 8.07 1fiuB1 GLU 8 H 0.19 0.45 -0.20 -0.55 8.60 8.49 1fiuB1 GLU 8 HA 0.17 0.05 0.47 -0.75 4.29 4.22 1fiuB1 GLU 8 HB2 0.23 0.05 0.19 -0.04 2.09 2.53 1fiuB1 GLU 8 HB3 0.19 -0.03 0.01 -0.04 1.99 2.12 1fiuB1 GLU 8 HG2 0.17 0.26 0.07 -0.04 2.34 2.81 1fiuB1 GLU 8 HG3 0.10 -0.03 -0.04 -0.04 2.34 2.33 1fiuB1 ARG 9 H 0.18 0.53 -0.22 -0.55 8.46 8.41 1fiuB1 ARG 9 HA -0.19 -0.00 0.41 -0.75 4.34 3.80 1fiuB1 ARG 9 HB2 0.04 0.07 0.15 -0.04 1.90 2.13 1fiuB1 ARG 9 HB3 0.05 0.17 0.14 -0.04 1.80 2.12 1fiuB1 ARG 9 HG2 -0.31 0.02 -0.04 -0.04 1.67 1.30 1fiuB1 ARG 9 HG3 -0.33 -0.07 0.06 -0.04 1.67 1.29 1fiuB1 ARG 9 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 1fiuB1 ARG 9 HD3 0.11 0.07 0.01 -0.04 3.22 3.38 1fiuB1 ARG 10 H 0.10 0.43 -0.27 -0.55 8.46 8.16 1fiuB1 ARG 10 HA 0.12 0.02 0.50 -0.75 4.34 4.23 1fiuB1 ARG 10 HB2 0.10 0.13 0.15 -0.04 1.90 2.24 1fiuB1 ARG 10 HB3 0.11 -0.02 0.04 -0.04 1.80 1.89 1fiuB1 ARG 10 HG2 0.14 -0.04 0.03 -0.04 1.67 1.76 1fiuB1 ARG 10 HG3 0.11 0.20 0.10 -0.04 1.67 2.04 1fiuB1 ARG 10 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 1fiuB1 ARG 10 HD3 0.10 0.00 -0.00 -0.04 3.22 3.27 1fiuB1 ILE 11 H 0.13 0.51 -0.13 -0.55 8.25 8.21 1fiuB1 ILE 11 HA 0.10 0.02 0.43 -0.75 4.18 3.97 1fiuB1 ILE 11 HB 0.16 0.13 0.17 -0.04 1.89 2.30 1fiuB1 ILE 11 HG12 0.08 -0.05 0.04 -0.04 1.49 1.52 1fiuB1 ILE 11 HG13 0.10 0.21 0.10 -0.04 1.21 1.57 1fiuB1 ILE 11 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 1fiuB1 ILE 11 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1fiuB1 PHE 12 H 0.23 0.54 -0.22 -0.55 8.34 8.34 1fiuB1 PHE 12 HA 0.04 0.01 0.39 -0.75 4.62 4.31 1fiuB1 PHE 12 HB2 -0.14 0.02 0.11 -0.04 3.15 3.10 1fiuB1 PHE 12 HB3 -0.32 0.23 0.24 -0.04 3.06 3.17 1fiuB1 PHE 12 HD2 -0.31 0.09 -0.02 -0.04 7.28 7.01 1fiuB1 PHE 12 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1fiuB1 PHE 12 HZ 0.22 -0.05 -0.08 -0.04 7.32 7.37 1fiuB1 HIS 13 H 0.05 0.53 -0.06 -0.55 8.41 8.39 1fiuB1 HIS 13 HA -0.15 -0.04 0.45 -0.75 4.63 4.14 1fiuB1 HIS 13 HB2 0.06 0.15 0.22 -0.04 3.26 3.65 1fiuB1 HIS 13 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 1fiuB1 HIS 13 HD2 0.03 -0.08 -0.00 -0.04 6.97 6.88 1fiuB1 HIS 13 HE1 -0.09 -0.16 0.06 -0.04 7.75 7.52 1fiuB1 LYS 14 H 0.12 0.68 -0.11 -0.55 8.42 8.56 1fiuB1 LYS 14 HA 0.07 0.00 0.45 -0.75 4.32 4.08 1fiuB1 LYS 14 HB2 0.07 0.11 0.19 -0.04 1.87 2.20 1fiuB1 LYS 14 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1fiuB1 LYS 14 HG2 0.07 -0.03 0.06 -0.04 1.46 1.51 1fiuB1 LYS 14 HG3 0.10 0.14 0.07 -0.04 1.46 1.72 1fiuB1 LYS 14 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 1fiuB1 LYS 14 HD3 0.07 -0.02 -0.08 -0.04 1.68 1.61 1fiuB1 LYS 14 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1fiuB1 LYS 14 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1fiuB1 LYS 15 H 0.02 0.57 -0.25 -0.55 8.42 8.21 1fiuB1 LYS 15 HA 0.01 0.02 0.52 -0.75 4.32 4.12 1fiuB1 LYS 15 HB2 -0.02 0.16 0.15 -0.04 1.87 2.12 1fiuB1 LYS 15 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1fiuB1 LYS 15 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1fiuB1 LYS 15 HG3 0.06 0.30 0.06 -0.04 1.46 1.84 1fiuB1 LYS 15 HD2 0.09 0.01 -0.00 -0.04 1.69 1.74 1fiuB1 LYS 15 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 1fiuB1 LYS 15 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1fiuB1 LYS 15 HE3 0.08 0.01 -0.08 -0.04 2.99 2.97 1fiuB1 LEU 16 H -0.07 0.44 -0.15 -0.55 8.37 8.05 1fiuB1 LEU 16 HA -0.09 -0.01 0.42 -0.75 4.35 3.91 1fiuB1 LEU 16 HB2 0.03 0.23 0.19 -0.04 1.64 2.05 1fiuB1 LEU 16 HB3 0.06 -0.14 0.01 -0.04 1.64 1.53 1fiuB1 LEU 16 HG -0.30 0.19 0.05 -0.04 1.64 1.54 1fiuB1 LEU 16 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1fiuB1 LEU 16 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1fiuB1 LEU 17 H 0.02 0.50 -0.12 -0.55 8.37 8.22 1fiuB1 LEU 17 HA 0.01 0.20 0.63 -0.75 4.35 4.43 1fiuB1 LEU 17 HB2 0.03 0.07 0.19 -0.04 1.64 1.89 1fiuB1 LEU 17 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 1fiuB1 LEU 17 HG 0.04 0.06 0.05 -0.04 1.64 1.75 1fiuB1 LEU 17 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 1fiuB1 LEU 17 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1fiuB1 ASP 18 H 0.01 0.74 0.05 -0.55 8.40 8.65 1fiuB1 ASP 18 HA 0.00 0.02 0.40 -0.75 4.63 4.30 1fiuB1 ASP 18 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 1fiuB1 ASP 18 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 1fiuB1 GLY 19 H -0.03 0.34 -0.45 -0.55 8.43 7.74 1fiuB1 GLY 19 HA2 -0.04 0.13 0.63 -0.51 4.01 4.23 1fiuB1 GLY 19 HA3 -0.06 -0.01 0.29 -0.51 4.01 3.73 1fiuB1 ASN 20 H -0.03 0.51 -0.55 -0.55 8.53 7.90 1fiuB1 ASN 20 HA -0.03 0.11 0.16 -0.75 4.76 4.24 1fiuB1 ASN 20 HB2 -0.05 0.19 -0.10 -0.04 2.88 2.88 1fiuB1 ASN 20 HB3 -0.03 -0.08 0.07 -0.04 2.79 2.70 1fiuB1 ASN 20 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 1fiuB1 ASN 20 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1fiuB1 ILE 21 H -0.11 0.28 -0.34 -0.55 8.25 7.52 1fiuB1 ILE 21 HA -0.31 -0.01 0.39 -0.75 4.18 3.50 1fiuB1 ILE 21 HB -0.29 -0.02 0.11 -0.04 1.89 1.64 1fiuB1 ILE 21 HG12 -0.15 0.05 -0.02 -0.04 1.49 1.33 1fiuB1 ILE 21 HG13 -0.21 -0.05 -0.05 -0.04 1.21 0.87 1fiuB1 ILE 21 HG23 -1.08 -0.04 -0.05 -0.04 0.93 -0.28 1fiuB1 ILE 21 HD13 -0.20 0.01 -0.10 -0.04 0.88 0.54 1fiuB1 LEU 22 H -0.04 0.50 -0.11 -0.55 8.37 8.18 1fiuB1 LEU 22 HA 0.26 0.06 0.76 -0.75 4.35 4.67 1fiuB1 LEU 22 HB2 0.37 -0.03 -0.05 -0.04 1.64 1.88 1fiuB1 LEU 22 HB3 0.12 0.01 -0.06 -0.04 1.64 1.68 1fiuB1 LEU 22 HG 0.10 0.03 -0.26 -0.04 1.64 1.48 1fiuB1 LEU 22 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.00 1fiuB1 LEU 22 HD23 0.20 0.00 -0.08 -0.04 0.89 0.97 1fiuB1 ALA 23 H 0.08 0.13 0.09 -0.55 8.40 8.15 1fiuB1 ALA 23 HA 0.02 0.12 0.45 -0.75 4.34 4.18 1fiuB1 ALA 23 HB3 0.00 0.05 -0.17 -0.04 1.41 1.25 1fiuB1 THR 24 H 0.00 0.60 0.24 -0.55 8.28 8.57 1fiuB1 THR 24 HA -0.02 0.14 0.89 -0.75 4.39 4.65 1fiuB1 THR 24 HB -0.01 0.07 -0.03 -0.04 4.32 4.30 1fiuB1 THR 24 HG23 -0.05 0.02 -0.33 -0.04 1.22 0.83 1fiuB1 ASN 25 H 0.01 0.45 0.18 -0.55 8.53 8.62 1fiuB1 ASN 25 HA 0.01 0.32 0.68 -0.75 4.76 5.02 1fiuB1 ASN 25 HB2 0.02 -0.08 0.13 -0.04 2.88 2.91 1fiuB1 ASN 25 HB3 0.02 0.08 0.15 -0.04 2.79 3.00 1fiuB1 ASN 25 HD21 0.06 0.01 0.00 -0.04 7.03 7.05 1fiuB1 ASN 25 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1fiuB1 ASN 26 H 0.02 0.17 0.06 -0.55 8.53 8.23 1fiuB1 ASN 26 HA 0.02 0.21 0.45 -0.75 4.76 4.68 1fiuB1 ASN 26 HB2 0.02 0.06 0.15 -0.04 2.88 3.07 1fiuB1 ASN 26 HB3 0.01 0.04 0.06 -0.04 2.79 2.87 1fiuB1 ASN 26 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1fiuB1 ASN 26 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1fiuB1 ARG 27 H 0.05 -0.05 -0.57 -0.55 8.46 7.34 1fiuB1 ARG 27 HA 0.06 0.27 0.82 -0.75 4.34 4.73 1fiuB1 ARG 27 HB2 0.07 -0.10 0.00 -0.04 1.90 1.83 1fiuB1 ARG 27 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 1fiuB1 ARG 27 HG2 0.03 0.01 -0.00 -0.04 1.67 1.66 1fiuB1 ARG 27 HG3 0.03 0.10 0.00 -0.04 1.67 1.76 1fiuB1 ARG 27 HD2 0.02 0.06 -0.09 -0.04 3.22 3.17 1fiuB1 ARG 27 HD3 0.03 -0.16 -0.28 -0.04 3.22 2.78 1fiuB1 GLY 28 H 0.06 0.49 -0.21 -0.55 8.43 8.22 1fiuB1 GLY 28 HA2 0.03 0.10 0.21 -0.51 4.01 3.84 1fiuB1 GLY 28 HA3 0.19 0.15 0.46 -0.51 4.01 4.30 1fiuB1 VAL 29 H 0.09 -0.06 -0.24 -0.55 8.24 7.48 1fiuB1 VAL 29 HA -0.21 0.16 0.67 -0.75 4.13 4.00 1fiuB1 VAL 29 HB 0.07 -0.09 0.06 -0.04 2.12 2.12 1fiuB1 VAL 29 HG13 0.08 0.04 -0.15 -0.04 0.97 0.90 1fiuB1 VAL 29 HG23 0.28 0.01 -0.10 -0.04 0.95 1.09 1fiuB1 VAL 30 H -0.26 0.15 0.18 -0.55 8.24 7.76 1fiuB1 VAL 30 HA -0.05 0.30 0.73 -0.75 4.13 4.36 1fiuB1 VAL 30 HB -0.12 -0.13 0.02 -0.04 2.12 1.84 1fiuB1 VAL 30 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.88 1fiuB1 VAL 30 HG23 -0.16 0.07 -0.14 -0.04 0.95 0.67 1fiuB1 SER 31 H 0.05 0.68 0.34 -0.55 8.46 8.98 1fiuB1 SER 31 HA 0.07 0.04 0.33 -0.75 4.49 4.18 1fiuB1 SER 31 HB2 0.17 0.00 0.22 -0.04 3.95 4.31 1fiuB1 SER 31 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 1fiuB1 ASN 32 H -0.04 0.04 -0.37 -0.55 8.53 7.62 1fiuB1 ASN 32 HA -0.32 0.21 0.88 -0.75 4.76 4.77 1fiuB1 ASN 32 HB2 -1.08 0.07 0.11 -0.04 2.88 1.94 1fiuB1 ASN 32 HB3 -1.24 0.01 -0.01 -0.04 2.79 1.51 1fiuB1 ASN 32 HD21 -0.09 -0.09 -0.02 -0.04 7.03 6.79 1fiuB1 ASN 32 HD22 -0.72 0.51 0.12 -0.04 7.74 7.60 1fiuB1 ALA 33 H -0.06 0.52 -0.06 -0.55 8.40 8.26 1fiuB1 ALA 33 HA -0.08 0.08 0.66 -0.75 4.34 4.25 1fiuB1 ALA 33 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1fiuB1 ASP 34 H 0.01 0.13 0.05 -0.55 8.40 8.04 1fiuB1 ASP 34 HA 0.01 0.19 0.69 -0.75 4.63 4.76 1fiuB1 ASP 34 HB2 -0.01 0.10 0.11 -0.04 2.71 2.86 1fiuB1 ASP 34 HB3 0.01 -0.09 0.27 -0.04 2.70 2.85 1fiuB1 GLY 35 H 0.05 0.30 -0.04 -0.55 8.43 8.20 1fiuB1 GLY 35 HA2 0.21 0.07 0.26 -0.51 4.01 4.04 1fiuB1 GLY 35 HA3 0.10 0.10 0.26 -0.51 4.01 3.95 1fiuB1 SER 36 H 0.03 0.02 -0.46 -0.55 8.46 7.50 1fiuB1 SER 36 HA -0.01 0.18 0.51 -0.75 4.49 4.41 1fiuB1 SER 36 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 1fiuB1 SER 36 HB3 0.00 0.00 0.03 -0.04 3.93 3.93 1fiuB1 ASN 37 H 0.04 0.54 -0.25 -0.55 8.53 8.32 1fiuB1 ASN 37 HA -0.01 0.17 0.88 -0.75 4.76 5.05 1fiuB1 ASN 37 HB2 0.00 0.05 0.03 -0.04 2.88 2.92 1fiuB1 ASN 37 HB3 0.03 0.07 0.28 -0.04 2.79 3.12 1fiuB1 ASN 37 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1fiuB1 ASN 37 HD22 -0.01 0.07 0.05 -0.04 7.74 7.81 1fiuB1 THR 38 H -0.02 0.27 0.14 -0.55 8.28 8.13 1fiuB1 THR 38 HA 0.01 0.14 0.33 -0.75 4.39 4.11 1fiuB1 THR 38 HB -0.02 -0.04 0.14 -0.04 4.32 4.35 1fiuB1 THR 38 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1fiuB1 ARG 39 H -0.01 0.09 -0.09 -0.55 8.46 7.89 1fiuB1 ARG 39 HA 0.19 0.16 0.47 -0.75 4.34 4.41 1fiuB1 ARG 39 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.81 1fiuB1 ARG 39 HB3 -0.10 0.02 0.02 -0.04 1.80 1.71 1fiuB1 ARG 39 HG2 -0.46 0.07 0.03 -0.04 1.67 1.27 1fiuB1 ARG 39 HG3 -0.23 0.01 0.06 -0.04 1.67 1.47 1fiuB1 ARG 39 HD2 -0.35 -0.04 0.03 -0.04 3.22 2.82 1fiuB1 ARG 39 HD3 -1.20 0.02 0.04 -0.04 3.22 2.04 1fiuB1 SER 40 H 0.05 0.06 -0.21 -0.55 8.46 7.81 1fiuB1 SER 40 HA 0.04 0.03 0.43 -0.75 4.49 4.24 1fiuB1 SER 40 HB2 0.02 -0.05 0.17 -0.04 3.95 4.05 1fiuB1 SER 40 HB3 0.05 0.28 0.27 -0.04 3.93 4.49 1fiuB1 PHE 41 H 0.21 0.77 -0.01 -0.55 8.34 8.76 1fiuB1 PHE 41 HA 0.00 -0.07 0.37 -0.75 4.62 4.16 1fiuB1 PHE 41 HB2 0.01 0.04 0.03 -0.04 3.15 3.18 1fiuB1 PHE 41 HB3 0.02 0.09 0.14 -0.04 3.06 3.27 1fiuB1 PHE 41 HD2 0.01 -0.04 -0.13 -0.04 7.28 7.08 1fiuB1 PHE 41 HE2 0.01 -0.03 -0.20 -0.04 7.38 7.11 1fiuB1 PHE 41 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1fiuB1 ASN 42 H 0.27 0.54 -0.16 -0.55 8.53 8.63 1fiuB1 ASN 42 HA 0.10 0.07 0.43 -0.75 4.76 4.60 1fiuB1 ASN 42 HB2 0.24 0.02 0.18 -0.04 2.88 3.28 1fiuB1 ASN 42 HB3 0.07 -0.01 0.03 -0.04 2.79 2.83 1fiuB1 ASN 42 HD21 0.15 -0.04 -0.00 -0.04 7.03 7.09 1fiuB1 ASN 42 HD22 0.29 -0.06 -0.03 -0.04 7.74 7.89 1fiuB1 ILE 43 H 0.11 0.59 -0.02 -0.55 8.25 8.37 1fiuB1 ILE 43 HA -0.03 0.04 0.41 -0.75 4.18 3.84 1fiuB1 ILE 43 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 1fiuB1 ILE 43 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 1fiuB1 ILE 43 HG13 0.20 0.05 0.10 -0.04 1.21 1.52 1fiuB1 ILE 43 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.81 1fiuB1 ILE 43 HD13 0.14 -0.03 -0.06 -0.04 0.88 0.89 1fiuB1 ALA 44 H -0.02 0.65 -0.06 -0.55 8.40 8.42 1fiuB1 ALA 44 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1fiuB1 ALA 44 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.31 1fiuB1 LYS 45 H -0.15 0.52 -0.19 -0.55 8.42 8.05 1fiuB1 LYS 45 HA -0.14 -0.00 0.49 -0.75 4.32 3.92 1fiuB1 LYS 45 HB2 -0.35 0.06 0.16 -0.04 1.87 1.69 1fiuB1 LYS 45 HB3 -0.12 0.09 0.17 -0.04 1.79 1.88 1fiuB1 LYS 45 HG2 -0.07 -0.01 -0.24 -0.04 1.46 1.09 1fiuB1 LYS 45 HG3 -0.11 -0.03 0.03 -0.04 1.46 1.31 1fiuB1 LYS 45 HD2 -0.11 0.04 0.01 -0.04 1.69 1.59 1fiuB1 LYS 45 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1fiuB1 LYS 45 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1fiuB1 LYS 45 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.89 1fiuB1 GLY 46 H -0.07 0.63 -0.05 -0.55 8.43 8.39 1fiuB1 GLY 46 HA2 -0.06 0.02 0.41 -0.51 4.01 3.87 1fiuB1 GLY 46 HA3 -0.07 0.04 0.35 -0.51 4.01 3.81 1fiuB1 ILE 47 H -0.06 0.61 -0.12 -0.55 8.25 8.13 1fiuB1 ILE 47 HA -0.09 -0.01 0.39 -0.75 4.18 3.71 1fiuB1 ILE 47 HB 0.00 0.10 0.10 -0.04 1.89 2.05 1fiuB1 ILE 47 HG12 -0.07 -0.12 -0.29 -0.04 1.49 0.97 1fiuB1 ILE 47 HG13 -0.05 0.14 -0.00 -0.04 1.21 1.26 1fiuB1 ILE 47 HG23 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1fiuB1 ILE 47 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.82 1fiuB1 ALA 48 H -0.05 0.57 -0.15 -0.55 8.40 8.23 1fiuB1 ALA 48 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 1fiuB1 ALA 48 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1fiuB1 ASP 49 H -0.07 0.54 -0.26 -0.55 8.40 8.07 1fiuB1 ASP 49 HA -0.03 0.09 0.47 -0.75 4.63 4.40 1fiuB1 ASP 49 HB2 -0.06 0.13 0.17 -0.04 2.71 2.92 1fiuB1 ASP 49 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.60 1fiuB1 LEU 50 H -0.12 0.43 -0.14 -0.55 8.37 8.00 1fiuB1 LEU 50 HA -0.25 0.05 0.42 -0.75 4.35 3.82 1fiuB1 LEU 50 HB2 -0.13 0.08 0.17 -0.04 1.64 1.72 1fiuB1 LEU 50 HB3 -0.12 -0.09 0.07 -0.04 1.64 1.46 1fiuB1 LEU 50 HG -0.09 0.16 0.09 -0.04 1.64 1.76 1fiuB1 LEU 50 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 1fiuB1 LEU 50 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1fiuB1 LEU 51 H -0.17 0.35 -0.42 -0.55 8.37 7.58 1fiuB1 LEU 51 HA -0.17 0.08 0.67 -0.75 4.35 4.18 1fiuB1 LEU 51 HB2 -0.12 0.05 0.03 -0.04 1.64 1.55 1fiuB1 LEU 51 HB3 -0.17 -0.04 0.10 -0.04 1.64 1.48 1fiuB1 LEU 51 HG -0.27 0.21 -0.05 -0.04 1.64 1.49 1fiuB1 LEU 51 HD13 -0.55 -0.03 -0.06 -0.04 0.93 0.25 1fiuB1 LEU 51 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 1fiuB1 HIS 52 H -0.27 0.41 -0.56 -0.55 8.41 7.45 1fiuB1 HIS 52 HA -0.01 0.12 0.32 -0.75 4.63 4.31 1fiuB1 HIS 52 HB2 0.01 0.14 -0.04 -0.04 3.26 3.34 1fiuB1 HIS 52 HB3 0.01 -0.08 0.17 -0.04 3.20 3.25 1fiuB1 HIS 52 HD2 0.02 -0.03 -0.13 -0.04 6.97 6.79 1fiuB1 HIS 52 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 1fiuB1 SER 53 H -0.00 0.55 -0.05 -0.55 8.46 8.41 1fiuB1 SER 53 HA 0.03 0.02 0.47 -0.75 4.49 4.25 1fiuB1 SER 53 HB2 0.01 -0.00 0.00 -0.04 3.95 3.92 1fiuB1 SER 53 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 1fiuB1 GLU 54 H 0.02 0.00 0.23 -0.55 8.60 8.31 1fiuB1 GLU 54 HA 0.02 0.21 0.79 -0.75 4.29 4.55 1fiuB1 GLU 54 HB2 0.02 -0.01 0.01 -0.04 2.09 2.08 1fiuB1 GLU 54 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1fiuB1 GLU 54 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1fiuB1 GLU 54 HG3 0.05 0.16 -0.58 -0.04 2.34 1.92 1fiuB1 THR 55 H 0.01 -0.04 0.15 -0.55 8.28 7.86 1fiuB1 THR 55 HA 0.01 0.09 0.54 -0.75 4.39 4.28 1fiuB1 THR 55 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 1fiuB1 THR 55 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 1fiuB1 VAL 56 H 0.00 0.18 0.21 -0.55 8.24 8.08 1fiuB1 VAL 56 HA 0.00 0.43 0.95 -0.75 4.13 4.76 1fiuB1 VAL 56 HB 0.01 -0.04 0.15 -0.04 2.12 2.19 1fiuB1 VAL 56 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1fiuB1 VAL 56 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 1fiuB1 SER 57 H 0.00 0.65 0.19 -0.55 8.46 8.75 1fiuB1 SER 57 HA 0.00 0.04 0.50 -0.75 4.49 4.28 1fiuB1 SER 57 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 1fiuB1 SER 57 HB3 -0.00 0.09 -0.18 -0.04 3.93 3.80 1fiuB1 GLU 58 H -0.00 0.13 0.11 -0.55 8.60 8.29 1fiuB1 GLU 58 HA 0.01 -0.07 0.52 -0.75 4.29 4.00 1fiuB1 GLU 58 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 1fiuB1 GLU 58 HB3 0.00 0.09 0.05 -0.04 1.99 2.09 1fiuB1 GLU 58 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 1fiuB1 GLU 58 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 1fiuB1 ARG 59 H 0.01 -0.02 0.14 -0.55 8.46 8.05 1fiuB1 ARG 59 HA 0.01 0.09 0.39 -0.75 4.34 4.07 1fiuB1 ARG 59 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 1fiuB1 ARG 59 HB3 0.02 -0.07 0.07 -0.04 1.80 1.78 1fiuB1 ARG 59 HG2 0.03 0.27 -0.07 -0.04 1.67 1.86 1fiuB1 ARG 59 HG3 0.07 0.05 0.14 -0.04 1.67 1.89 1fiuB1 ARG 59 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.11 1fiuB1 ARG 59 HD3 0.08 0.02 0.02 -0.04 3.22 3.30 1fiuB1 LEU 60 H -0.04 0.15 0.18 -0.55 8.37 8.12 1fiuB1 LEU 60 HA -0.04 0.14 0.55 -0.75 4.35 4.25 1fiuB1 LEU 60 HB2 -0.14 -0.08 0.08 -0.04 1.64 1.47 1fiuB1 LEU 60 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.54 1fiuB1 LEU 60 HG -0.09 0.20 0.06 -0.04 1.64 1.77 1fiuB1 LEU 60 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 1fiuB1 LEU 60 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1fiuB1 PRO 61 HA -0.01 0.09 0.47 -0.51 4.44 4.48 1fiuB1 PRO 61 HB2 -0.03 -0.18 0.10 -0.04 2.28 2.13 1fiuB1 PRO 61 HB3 -0.02 0.05 0.14 -0.04 2.02 2.16 1fiuB1 PRO 61 HG2 -0.02 0.07 0.10 -0.04 2.03 2.14 1fiuB1 PRO 61 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1fiuB1 PRO 61 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1fiuB1 PRO 61 HD3 -0.03 0.25 0.22 -0.04 3.65 4.04 1fiuB1 GLY 62 H -0.00 0.18 0.20 -0.55 8.43 8.26 1fiuB1 GLY 62 HA2 -0.00 0.12 0.39 -0.51 4.01 4.01 1fiuB1 GLY 62 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1fiuB1 GLN 63 H -0.01 0.09 -0.21 -0.55 8.47 7.79 1fiuB1 GLN 63 HA -0.01 0.10 0.48 -0.75 4.36 4.18 1fiuB1 GLN 63 HB2 -0.02 0.00 0.02 -0.04 2.15 2.12 1fiuB1 GLN 63 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 1fiuB1 GLN 63 HG2 -0.00 0.08 0.03 -0.04 2.40 2.45 1fiuB1 GLN 63 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 1fiuB1 GLN 63 HE21 -0.00 0.02 0.03 -0.04 6.97 6.97 1fiuB1 GLN 63 HE22 -0.00 0.06 0.02 -0.04 7.69 7.72 1fiuB1 THR 64 H -0.05 0.14 -0.31 -0.55 8.28 7.51 1fiuB1 THR 64 HA -0.06 0.08 0.49 -0.75 4.39 4.15 1fiuB1 THR 64 HB -0.09 0.13 0.09 -0.04 4.32 4.41 1fiuB1 THR 64 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.03 1fiuB1 SER 65 H -0.16 0.49 -0.06 -0.55 8.46 8.18 1fiuB1 SER 65 HA -0.43 0.08 0.45 -0.75 4.49 3.83 1fiuB1 SER 65 HB2 -1.43 -0.01 0.04 -0.04 3.95 2.50 1fiuB1 SER 65 HB3 -0.49 0.09 0.08 -0.04 3.93 3.56 1fiuB1 GLY 66 H -0.08 0.53 -0.25 -0.55 8.43 8.07 1fiuB1 GLY 66 HA2 0.09 -0.07 0.39 -0.51 4.01 3.91 1fiuB1 GLY 66 HA3 0.03 0.10 0.32 -0.51 4.01 3.96 1fiuB1 ASN 67 H -0.03 0.49 -0.12 -0.55 8.53 8.32 1fiuB1 ASN 67 HA 0.01 0.03 0.48 -0.75 4.76 4.53 1fiuB1 ASN 67 HB2 -0.01 0.01 0.16 -0.04 2.88 2.99 1fiuB1 ASN 67 HB3 -0.03 0.10 0.18 -0.04 2.79 3.00 1fiuB1 ASN 67 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1fiuB1 ASN 67 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 1fiuB1 ALA 68 H -0.08 0.60 -0.13 -0.55 8.40 8.24 1fiuB1 ALA 68 HA -0.04 0.02 0.37 -0.75 4.34 3.92 1fiuB1 ALA 68 HB3 -0.14 0.02 0.09 -0.04 1.41 1.33 1fiuB1 PHE 69 H 0.01 0.68 -0.16 -0.55 8.34 8.32 1fiuB1 PHE 69 HA -0.07 -0.00 0.35 -0.75 4.62 4.15 1fiuB1 PHE 69 HB2 -0.16 0.08 0.10 -0.04 3.15 3.13 1fiuB1 PHE 69 HB3 0.04 0.08 0.08 -0.04 3.06 3.22 1fiuB1 PHE 69 HD2 0.14 -0.01 -0.13 -0.04 7.28 7.24 1fiuB1 PHE 69 HE2 0.21 0.05 -0.19 -0.04 7.38 7.40 1fiuB1 PHE 69 HZ 0.15 -0.03 -0.37 -0.04 7.32 7.03 1fiuB1 GLU 70 H 0.07 0.45 -0.27 -0.55 8.60 8.31 1fiuB1 GLU 70 HA -0.11 -0.02 0.36 -0.75 4.29 3.77 1fiuB1 GLU 70 HB2 0.01 0.18 0.20 -0.04 2.09 2.43 1fiuB1 GLU 70 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.91 1fiuB1 GLU 70 HG2 0.03 -0.10 0.04 -0.04 2.34 2.27 1fiuB1 GLU 70 HG3 0.08 0.19 0.10 -0.04 2.34 2.67 1fiuB1 ALA 71 H -0.01 0.58 -0.08 -0.55 8.40 8.34 1fiuB1 ALA 71 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1fiuB1 ALA 71 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1fiuB1 ILE 72 H -0.01 0.68 -0.09 -0.55 8.25 8.27 1fiuB1 ILE 72 HA 0.06 0.02 0.47 -0.75 4.18 3.98 1fiuB1 ILE 72 HB -0.01 0.07 0.09 -0.04 1.89 2.00 1fiuB1 ILE 72 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 1fiuB1 ILE 72 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 1fiuB1 ILE 72 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1fiuB1 ILE 72 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1fiuB1 CYS 73 H -0.08 0.62 -0.18 -0.55 8.50 8.31 1fiuB1 CYS 73 HA 0.14 -0.01 0.43 -0.75 4.58 4.39 1fiuB1 CYS 73 HB2 -0.21 0.16 0.11 -0.04 2.97 2.99 1fiuB1 CYS 73 HB3 -0.14 -0.06 -0.09 -0.04 2.97 2.64 1fiuB1 SER 74 H -0.02 0.59 -0.21 -0.55 8.46 8.27 1fiuB1 SER 74 HA -0.04 -0.01 0.31 -0.75 4.49 4.01 1fiuB1 SER 74 HB2 -0.02 0.05 0.03 -0.04 3.95 3.96 1fiuB1 SER 74 HB3 -0.00 0.16 0.14 -0.04 3.93 4.19 1fiuB1 GLU 75 H 0.05 0.56 -0.13 -0.55 8.60 8.53 1fiuB1 GLU 75 HA 0.03 0.02 0.40 -0.75 4.29 3.98 1fiuB1 GLU 75 HB2 0.10 0.09 0.12 -0.04 2.09 2.35 1fiuB1 GLU 75 HB3 0.06 -0.05 0.03 -0.04 1.99 2.00 1fiuB1 GLU 75 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1fiuB1 GLU 75 HG3 0.03 0.35 0.12 -0.04 2.34 2.80 1fiuB1 PHE 76 H 0.21 0.46 -0.28 -0.55 8.34 8.18 1fiuB1 PHE 76 HA -0.01 0.01 0.41 -0.75 4.62 4.27 1fiuB1 PHE 76 HB2 0.08 -0.00 0.09 -0.04 3.15 3.27 1fiuB1 PHE 76 HB3 -0.14 0.13 0.16 -0.04 3.06 3.17 1fiuB1 PHE 76 HD2 -0.22 0.08 -0.12 -0.04 7.28 6.97 1fiuB1 PHE 76 HE2 -0.28 0.03 -0.17 -0.04 7.38 6.92 1fiuB1 PHE 76 HZ -0.34 -0.03 -0.15 -0.04 7.32 6.76 1fiuB1 VAL 77 H -0.01 0.61 -0.11 -0.55 8.24 8.18 1fiuB1 VAL 77 HA -0.48 -0.03 0.33 -0.75 4.13 3.20 1fiuB1 VAL 77 HB -0.12 0.10 0.07 -0.04 2.12 2.13 1fiuB1 VAL 77 HG13 -0.28 -0.01 -0.21 -0.04 0.97 0.44 1fiuB1 VAL 77 HG23 -0.11 0.02 -0.07 -0.04 0.95 0.75 1fiuB1 GLN 78 H -0.08 0.61 -0.20 -0.55 8.47 8.26 1fiuB1 GLN 78 HA -0.00 0.01 0.31 -0.75 4.36 3.93 1fiuB1 GLN 78 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 1fiuB1 GLN 78 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1fiuB1 GLN 78 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 1fiuB1 GLN 78 HG3 0.03 0.01 0.03 -0.04 2.39 2.41 1fiuB1 GLN 78 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.89 1fiuB1 GLN 78 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 1fiuB1 SER 79 H -0.08 0.55 -0.14 -0.55 8.46 8.25 1fiuB1 SER 79 HA -0.02 0.02 0.37 -0.75 4.49 4.11 1fiuB1 SER 79 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1fiuB1 SER 79 HB3 -0.07 0.09 0.19 -0.04 3.93 4.11 1fiuB1 ALA 80 H -0.37 0.62 -0.06 -0.55 8.40 8.05 1fiuB1 ALA 80 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1fiuB1 ALA 80 HB3 -0.83 -0.01 0.05 -0.04 1.41 0.57 1fiuB1 PHE 81 H -0.10 0.69 -0.08 -0.55 8.34 8.30 1fiuB1 PHE 81 HA -0.19 0.02 0.33 -0.75 4.62 4.02 1fiuB1 PHE 81 HB2 -0.30 -0.04 0.08 -0.04 3.15 2.84 1fiuB1 PHE 81 HB3 -0.24 0.07 0.02 -0.04 3.06 2.87 1fiuB1 PHE 81 HD2 -0.35 0.00 -0.11 -0.04 7.28 6.78 1fiuB1 PHE 81 HE2 -1.44 -0.01 -0.28 -0.04 7.38 5.60 1fiuB1 PHE 81 HZ -1.47 0.08 -0.09 -0.04 7.32 5.80 1fiuB1 GLU 82 H -0.02 0.43 -0.35 -0.55 8.60 8.12 1fiuB1 GLU 82 HA -0.10 0.03 0.36 -0.75 4.29 3.82 1fiuB1 GLU 82 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 1fiuB1 GLU 82 HB3 -0.01 0.19 0.12 -0.04 1.99 2.25 1fiuB1 GLU 82 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.12 1fiuB1 GLU 82 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 1fiuB1 LYS 83 H -0.00 0.36 -0.51 -0.55 8.42 7.71 1fiuB1 LYS 83 HA 0.01 0.06 0.52 -0.75 4.32 4.15 1fiuB1 LYS 83 HB2 0.16 0.18 0.08 -0.04 1.87 2.25 1fiuB1 LYS 83 HB3 0.01 -0.10 0.15 -0.04 1.79 1.80 1fiuB1 LYS 83 HG2 0.02 -0.05 0.02 -0.04 1.46 1.40 1fiuB1 LYS 83 HG3 0.04 0.17 0.05 -0.04 1.46 1.68 1fiuB1 LYS 83 HD2 0.21 -0.00 0.01 -0.04 1.69 1.87 1fiuB1 LYS 83 HD3 0.02 -0.11 0.01 -0.04 1.68 1.56 1fiuB1 LYS 83 HE2 0.05 0.14 -0.04 -0.04 2.99 3.10 1fiuB1 LYS 83 HE3 0.07 -0.08 -0.03 -0.04 2.99 2.90 1fiuB1 LEU 84 H -0.22 0.66 -0.50 -0.55 8.37 7.76 1fiuB1 LEU 84 HA -0.08 0.12 0.88 -0.75 4.35 4.51 1fiuB1 LEU 84 HB2 -0.47 0.22 0.05 -0.04 1.64 1.40 1fiuB1 LEU 84 HB3 -0.22 -0.07 0.13 -0.04 1.64 1.44 1fiuB1 LEU 84 HG 0.14 0.07 -0.19 -0.04 1.64 1.63 1fiuB1 LEU 84 HD13 0.12 -0.02 -0.24 -0.04 0.93 0.75 1fiuB1 LEU 84 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.85 1fiuB1 GLN 85 H -0.06 0.30 -0.26 -0.55 8.47 7.92 1fiuB1 GLN 85 HA -0.05 0.22 0.16 -0.75 4.36 3.93 1fiuB1 GLN 85 HB2 0.04 -0.02 0.05 -0.04 2.15 2.18 1fiuB1 GLN 85 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 1fiuB1 GLN 85 HG2 -0.04 0.24 0.16 -0.04 2.40 2.71 1fiuB1 GLN 85 HG3 0.03 -0.04 0.11 -0.04 2.39 2.44 1fiuB1 GLN 85 HE21 0.15 0.16 0.31 -0.04 6.97 7.54 1fiuB1 GLN 85 HE22 0.07 -0.07 0.14 -0.04 7.69 7.79 1fiuB1 HIS 86 H 0.25 0.11 -0.38 -0.55 8.41 7.84 1fiuB1 HIS 86 HA -0.00 0.12 0.53 -0.75 4.63 4.53 1fiuB1 HIS 86 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 1fiuB1 HIS 86 HB3 -0.02 -0.03 0.04 -0.04 3.20 3.15 1fiuB1 HIS 86 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.79 1fiuB1 HIS 86 HE1 -0.07 0.13 0.10 -0.04 7.75 7.86 1fiuB1 ILE 87 H -0.41 0.39 -0.28 -0.55 8.25 7.40 1fiuB1 ILE 87 HA -0.14 0.11 0.82 -0.75 4.18 4.22 1fiuB1 ILE 87 HB -0.28 0.11 0.09 -0.04 1.89 1.76 1fiuB1 ILE 87 HG12 -1.30 -0.12 -0.10 -0.04 1.49 -0.07 1fiuB1 ILE 87 HG13 -0.27 -0.04 -0.01 -0.04 1.21 0.85 1fiuB1 ILE 87 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.84 1fiuB1 ILE 87 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 1fiuB1 ARG 88 H -0.13 0.23 -0.12 -0.55 8.46 7.89 1fiuB1 ARG 88 HA 0.10 0.12 0.60 -0.75 4.34 4.40 1fiuB1 ARG 88 HB2 -0.01 0.08 -0.16 -0.04 1.90 1.77 1fiuB1 ARG 88 HB3 -0.22 -0.07 0.09 -0.04 1.80 1.56 1fiuB1 ARG 88 HG2 0.08 0.01 0.05 -0.04 1.67 1.77 1fiuB1 ARG 88 HG3 0.35 -0.02 -0.05 -0.04 1.67 1.91 1fiuB1 ARG 88 HD2 0.22 -0.02 0.05 -0.04 3.22 3.43 1fiuB1 ARG 88 HD3 0.13 0.29 0.09 -0.04 3.22 3.69 1fiuB1 PRO 89 HA 0.16 -0.01 0.59 -0.51 4.44 4.67 1fiuB1 PRO 89 HB2 0.04 -0.08 0.01 -0.04 2.28 2.21 1fiuB1 PRO 89 HB3 0.05 0.10 0.16 -0.04 2.02 2.29 1fiuB1 PRO 89 HG2 0.07 -0.03 0.02 -0.04 2.03 2.05 1fiuB1 PRO 89 HG3 0.05 -0.00 0.02 -0.04 2.03 2.05 1fiuB1 PRO 89 HD2 0.09 0.12 0.00 -0.04 3.68 3.85 1fiuB1 PRO 89 HD3 0.04 0.14 -0.18 -0.04 3.65 3.61 1fiuB1 GLY 90 H 0.05 0.19 0.25 -0.55 8.43 8.36 1fiuB1 GLY 90 HA2 -0.30 -0.01 0.28 -0.51 4.01 3.46 1fiuB1 GLY 90 HA3 -0.87 0.20 0.57 -0.51 4.01 3.39 1fiuB1 ASP 91 H -0.54 0.25 0.10 -0.55 8.40 7.67 1fiuB1 ASP 91 HA -0.13 0.14 0.80 -0.75 4.63 4.69 1fiuB1 ASP 91 HB2 -0.13 -0.00 0.09 -0.04 2.71 2.62 1fiuB1 ASP 91 HB3 -0.19 -0.01 0.26 -0.04 2.70 2.72 1fiuB1 TRP 92 H 0.12 0.24 0.03 -0.55 7.97 7.81 1fiuB1 TRP 92 HA 0.03 0.32 0.99 -0.75 4.62 5.21 1fiuB1 TRP 92 HB2 0.10 -0.03 -0.02 -0.04 3.23 3.24 1fiuB1 TRP 92 HB3 0.13 0.02 -0.04 -0.04 3.23 3.30 1fiuB1 TRP 92 HD1 -0.07 0.01 -0.07 -0.04 7.22 7.04 1fiuB1 TRP 92 HE1 -0.12 0.25 -0.26 -0.04 10.20 10.03 1fiuB1 TRP 92 HE3 -0.06 0.09 -0.24 -0.04 7.59 7.34 1fiuB1 TRP 92 HZ2 -0.02 0.15 -0.23 -0.04 7.44 7.30 1fiuB1 TRP 92 HZ3 -0.40 -0.07 -0.19 -0.04 7.13 6.43 1fiuB1 TRP 92 HH2 -0.17 -0.01 -0.09 -0.04 7.19 6.88 1fiuB1 ASN 93 H 0.25 0.61 0.36 -0.55 8.53 9.21 1fiuB1 ASN 93 HA 0.12 0.17 0.90 -0.75 4.76 5.20 1fiuB1 ASN 93 HB2 0.09 0.02 -0.13 -0.04 2.88 2.82 1fiuB1 ASN 93 HB3 0.09 -0.06 -0.01 -0.04 2.79 2.76 1fiuB1 ASN 93 HD21 0.06 -0.00 -0.10 -0.04 7.03 6.95 1fiuB1 ASN 93 HD22 0.09 -0.02 -0.14 -0.04 7.74 7.63 1fiuB1 VAL 94 H 0.07 0.25 0.14 -0.55 8.24 8.15 1fiuB1 VAL 94 HA 0.01 0.30 1.09 -0.75 4.13 4.78 1fiuB1 VAL 94 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 1fiuB1 VAL 94 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.75 1fiuB1 VAL 94 HG23 -0.00 -0.00 -0.22 -0.04 0.95 0.68 1fiuB1 LYS 95 H -0.00 0.66 0.28 -0.55 8.42 8.80 1fiuB1 LYS 95 HA 0.01 0.10 0.65 -0.75 4.32 4.33 1fiuB1 LYS 95 HB2 0.03 0.03 0.04 -0.04 1.87 1.92 1fiuB1 LYS 95 HB3 0.04 0.02 -0.30 -0.04 1.79 1.51 1fiuB1 LYS 95 HG2 0.04 -0.01 -0.15 -0.04 1.46 1.30 1fiuB1 LYS 95 HG3 0.03 -0.02 -0.43 -0.04 1.46 1.00 1fiuB1 LYS 95 HD2 0.05 0.04 -0.12 -0.04 1.69 1.61 1fiuB1 LYS 95 HD3 0.07 -0.01 -0.13 -0.04 1.68 1.56 1fiuB1 LYS 95 HE2 0.13 -0.00 -0.15 -0.04 2.99 2.93 1fiuB1 LYS 95 HE3 0.08 -0.01 -0.15 -0.04 2.99 2.86 1fiuB1 GLN 96 H 0.01 0.14 0.13 -0.55 8.47 8.20 1fiuB1 GLN 96 HA -0.01 0.19 0.74 -0.75 4.36 4.53 1fiuB1 GLN 96 HB2 -0.01 -0.00 0.01 -0.04 2.15 2.11 1fiuB1 GLN 96 HB3 0.00 -0.05 0.17 -0.04 2.02 2.10 1fiuB1 GLN 96 HG2 0.00 -0.06 -0.31 -0.04 2.40 2.00 1fiuB1 GLN 96 HG3 -0.00 0.16 -0.05 -0.04 2.39 2.46 1fiuB1 GLN 96 HE21 -0.00 0.06 0.07 -0.04 6.97 7.06 1fiuB1 GLN 96 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 1fiuB1 VAL 97 H 0.00 0.57 0.21 -0.55 8.24 8.47 1fiuB1 VAL 97 HA 0.02 0.05 0.67 -0.75 4.13 4.13 1fiuB1 VAL 97 HB 0.01 0.27 -0.01 -0.04 2.12 2.35 1fiuB1 VAL 97 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1fiuB1 VAL 97 HG23 0.02 -0.03 -0.17 -0.04 0.95 0.73 1fiuB1 GLY 98 H 0.02 0.14 0.07 -0.55 8.43 8.11 1fiuB1 GLY 98 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 1fiuB1 GLY 98 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1fiuB1 SER 99 H 0.00 0.17 0.19 -0.55 8.46 8.28 1fiuB1 SER 99 HA 0.00 0.16 0.40 -0.75 4.49 4.29 1fiuB1 SER 99 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1fiuB1 SER 99 HB3 0.00 0.02 0.15 -0.04 3.93 4.07 1fiuB1 ARG 100 H 0.00 0.00 -0.96 -0.55 8.46 6.95 1fiuB1 ARG 100 HA -0.00 0.08 0.40 -0.75 4.34 4.07 1fiuB1 ARG 100 HB2 0.00 0.06 0.18 -0.04 1.90 2.10 1fiuB1 ARG 100 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 1fiuB1 ARG 100 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 1fiuB1 ARG 100 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1fiuB1 ARG 100 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 1fiuB1 ARG 100 HD3 0.01 0.05 0.04 -0.04 3.22 3.27 1fiuB1 ASN 101 H 0.00 0.28 -0.95 -0.55 8.53 7.31 1fiuB1 ASN 101 HA 0.00 0.05 0.44 -0.75 4.76 4.50 1fiuB1 ASN 101 HB2 0.01 0.01 -0.40 -0.04 2.88 2.46 1fiuB1 ASN 101 HB3 0.02 0.01 0.05 -0.04 2.79 2.82 1fiuB1 ASN 101 HD21 0.02 0.00 -0.02 -0.04 7.03 7.00 1fiuB1 ASN 101 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 1fiuB1 ARG 102 H -0.00 0.13 0.07 -0.55 8.46 8.10 1fiuB1 ARG 102 HA -0.01 0.18 0.68 -0.75 4.34 4.43 1fiuB1 ARG 102 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1fiuB1 ARG 102 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1fiuB1 ARG 102 HG2 -0.03 0.02 0.00 -0.04 1.67 1.62 1fiuB1 ARG 102 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1fiuB1 ARG 102 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 1fiuB1 ARG 102 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 1fiuB1 LEU 103 H -0.00 0.61 0.27 -0.55 8.37 8.70 1fiuB1 LEU 103 HA 0.03 0.03 0.33 -0.75 4.35 3.99 1fiuB1 LEU 103 HB2 0.01 0.25 -0.21 -0.04 1.64 1.65 1fiuB1 LEU 103 HB3 0.01 -0.02 0.14 -0.04 1.64 1.74 1fiuB1 LEU 103 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1fiuB1 LEU 103 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 1fiuB1 LEU 103 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1fiuB1 GLU 104 H 0.03 0.30 -0.53 -0.55 8.60 7.84 1fiuB1 GLU 104 HA 0.01 0.10 0.38 -0.75 4.29 4.03 1fiuB1 GLU 104 HB2 0.05 0.02 -0.02 -0.04 2.09 2.09 1fiuB1 GLU 104 HB3 0.06 0.09 0.03 -0.04 1.99 2.13 1fiuB1 GLU 104 HG2 0.11 0.01 -0.11 -0.04 2.34 2.32 1fiuB1 GLU 104 HG3 0.26 -0.01 -0.35 -0.04 2.34 2.19 1fiuB1 ILE 105 H 0.06 0.08 -0.26 -0.55 8.25 7.57 1fiuB1 ILE 105 HA 0.29 0.06 0.24 -0.75 4.18 4.02 1fiuB1 ILE 105 HB -0.00 0.01 0.00 -0.04 1.89 1.87 1fiuB1 ILE 105 HG12 -0.23 0.07 -0.13 -0.04 1.49 1.15 1fiuB1 ILE 105 HG13 0.05 -0.08 0.06 -0.04 1.21 1.20 1fiuB1 ILE 105 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1fiuB1 ILE 105 HD13 -0.34 0.03 -0.01 -0.04 0.88 0.52 1fiuB1 ALA 106 H 0.04 0.17 -0.60 -0.55 8.40 7.46 1fiuB1 ALA 106 HA 0.08 0.15 0.18 -0.75 4.34 4.00 1fiuB1 ALA 106 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1fiuB1 ARG 107 H -0.14 0.51 -0.57 -0.55 8.46 7.71 1fiuB1 ARG 107 HA -0.19 0.05 0.53 -0.75 4.34 3.99 1fiuB1 ARG 107 HB2 -0.91 0.08 0.01 -0.04 1.90 1.03 1fiuB1 ARG 107 HB3 -0.43 -0.09 0.08 -0.04 1.80 1.32 1fiuB1 ARG 107 HG2 -0.12 -0.05 0.01 -0.04 1.67 1.47 1fiuB1 ARG 107 HG3 -0.12 0.11 0.13 -0.04 1.67 1.75 1fiuB1 ARG 107 HD2 -0.03 -0.07 0.03 -0.04 3.22 3.10 1fiuB1 ARG 107 HD3 -0.13 -0.02 -0.00 -0.04 3.22 3.03 1fiuB1 TYR 108 H -0.08 0.35 -0.38 -0.55 8.29 7.63 1fiuB1 TYR 108 HA 0.07 0.33 0.84 -0.75 4.56 5.04 1fiuB1 TYR 108 HB2 0.18 0.07 0.06 -0.04 3.06 3.32 1fiuB1 TYR 108 HB3 0.12 -0.15 0.01 -0.04 2.98 2.92 1fiuB1 TYR 108 HD2 0.07 0.08 -0.23 -0.04 7.15 7.03 1fiuB1 TYR 108 HE2 0.04 -0.03 -0.22 -0.04 6.85 6.60 1fiuB1 GLN 109 H 0.17 0.71 0.18 -0.55 8.47 8.99 1fiuB1 GLN 109 HA 0.06 0.01 0.35 -0.75 4.36 4.04 1fiuB1 GLN 109 HB2 0.08 0.29 0.06 -0.04 2.15 2.53 1fiuB1 GLN 109 HB3 0.07 -0.09 0.15 -0.04 2.02 2.11 1fiuB1 GLN 109 HG2 0.02 0.01 -0.05 -0.04 2.40 2.34 1fiuB1 GLN 109 HG3 0.04 -0.07 0.12 -0.04 2.39 2.44 1fiuB1 GLN 109 HE21 0.03 -0.18 0.13 -0.04 6.97 6.91 1fiuB1 GLN 109 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1fiuB1 GLN 110 H 0.07 0.03 -0.02 -0.55 8.47 8.01 1fiuB1 GLN 110 HA -0.11 0.25 0.51 -0.75 4.36 4.25 1fiuB1 GLN 110 HB2 -0.43 -0.02 0.03 -0.04 2.15 1.68 1fiuB1 GLN 110 HB3 -0.47 -0.09 0.10 -0.04 2.02 1.52 1fiuB1 GLN 110 HG2 -0.06 0.12 -0.07 -0.04 2.40 2.35 1fiuB1 GLN 110 HG3 -0.03 -0.06 0.14 -0.04 2.39 2.40 1fiuB1 GLN 110 HE21 0.13 0.49 0.20 -0.04 6.97 7.74 1fiuB1 GLN 110 HE22 0.06 0.36 0.06 -0.04 7.69 8.13 1fiuB1 TYR 111 H 0.13 0.39 -0.35 -0.55 8.29 7.91 1fiuB1 TYR 111 HA -0.03 0.26 0.89 -0.75 4.56 4.92 1fiuB1 TYR 111 HB2 0.06 0.20 -0.07 -0.04 3.06 3.21 1fiuB1 TYR 111 HB3 -0.05 -0.08 0.04 -0.04 2.98 2.85 1fiuB1 TYR 111 HD2 0.06 -0.01 -0.10 -0.04 7.15 7.06 1fiuB1 TYR 111 HE2 0.06 0.03 -0.09 -0.04 6.85 6.80 1fiuB1 ALA 112 H 0.11 0.40 -0.01 -0.55 8.40 8.35 1fiuB1 ALA 112 HA 0.03 0.28 0.41 -0.75 4.34 4.30 1fiuB1 ALA 112 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1fiuB1 HIS 113 H 0.29 0.22 -0.26 -0.55 8.41 8.11 1fiuB1 HIS 113 HA -0.00 0.02 0.44 -0.75 4.63 4.33 1fiuB1 HIS 113 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.22 1fiuB1 HIS 113 HB3 -0.02 0.03 0.07 -0.04 3.20 3.23 1fiuB1 HIS 113 HD2 -0.05 -0.09 -0.12 -0.04 6.97 6.67 1fiuB1 HIS 113 HE1 -0.13 0.43 0.24 -0.04 7.75 8.25 1fiuB1 LEU 114 H -0.30 0.66 -0.39 -0.55 8.37 7.79 1fiuB1 LEU 114 HA -0.21 0.03 0.40 -0.75 4.35 3.81 1fiuB1 LEU 114 HB2 -0.01 0.09 0.07 -0.04 1.64 1.74 1fiuB1 LEU 114 HB3 0.08 -0.09 0.01 -0.04 1.64 1.60 1fiuB1 LEU 114 HG -0.28 0.12 0.09 -0.04 1.64 1.53 1fiuB1 LEU 114 HD13 0.12 0.00 -0.00 -0.04 0.93 1.01 1fiuB1 LEU 114 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 1fiuB1 THR 115 H -0.01 0.54 -0.22 -0.55 8.28 8.04 1fiuB1 THR 115 HA 0.04 0.04 0.43 -0.75 4.39 4.14 1fiuB1 THR 115 HB 0.01 0.09 0.12 -0.04 4.32 4.50 1fiuB1 THR 115 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1fiuB1 ALA 116 H 0.02 0.27 -0.15 -0.55 8.40 7.99 1fiuB1 ALA 116 HA 0.02 0.03 0.42 -0.75 4.34 4.05 1fiuB1 ALA 116 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1fiuB1 LEU 117 H -0.01 0.40 -0.28 -0.55 8.37 7.93 1fiuB1 LEU 117 HA -0.01 0.03 0.43 -0.75 4.35 4.05 1fiuB1 LEU 117 HB2 -0.19 0.12 0.12 -0.04 1.64 1.66 1fiuB1 LEU 117 HB3 -0.19 -0.03 -0.04 -0.04 1.64 1.33 1fiuB1 LEU 117 HG -0.03 0.12 -0.02 -0.04 1.64 1.67 1fiuB1 LEU 117 HD13 -0.24 0.00 -0.05 -0.04 0.93 0.61 1fiuB1 LEU 117 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1fiuB1 ALA 118 H 0.07 0.54 -0.19 -0.55 8.40 8.28 1fiuB1 ALA 118 HA 0.17 0.01 0.41 -0.75 4.34 4.17 1fiuB1 ALA 118 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 1fiuB1 LYS 119 H 0.04 0.58 -0.14 -0.55 8.42 8.35 1fiuB1 LYS 119 HA 0.03 0.02 0.43 -0.75 4.32 4.05 1fiuB1 LYS 119 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 1fiuB1 LYS 119 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 1fiuB1 LYS 119 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 1fiuB1 LYS 119 HG3 0.02 0.26 0.06 -0.04 1.46 1.76 1fiuB1 LYS 119 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1fiuB1 LYS 119 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1fiuB1 LYS 119 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1fiuB1 LYS 119 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1fiuB1 ALA 120 H 0.03 0.54 -0.23 -0.55 8.40 8.19 1fiuB1 ALA 120 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1fiuB1 ALA 120 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 1fiuB1 ALA 121 H 0.05 0.51 -0.30 -0.55 8.40 8.11 1fiuB1 ALA 121 HA 0.04 0.03 0.39 -0.75 4.34 4.04 1fiuB1 ALA 121 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1fiuB1 GLU 122 H 0.03 0.44 -0.27 -0.55 8.60 8.26 1fiuB1 GLU 122 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 1fiuB1 GLU 122 HB2 0.02 -0.03 0.09 -0.04 2.09 2.12 1fiuB1 GLU 122 HB3 0.02 0.13 0.15 -0.04 1.99 2.26 1fiuB1 GLU 122 HG2 0.01 0.03 -0.26 -0.04 2.34 2.08 1fiuB1 GLU 122 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 1fiuB1 GLU 123 H 0.02 0.29 -0.48 -0.55 8.60 7.88 1fiuB1 GLU 123 HA 0.01 0.14 0.89 -0.75 4.29 4.58 1fiuB1 GLU 123 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 1fiuB1 GLU 123 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1fiuB1 GLU 123 HG2 0.01 0.21 0.10 -0.04 2.34 2.62 1fiuB1 GLU 123 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.08 1fiuB1 ASN 124 H 0.02 0.18 -0.27 -0.55 8.53 7.92 1fiuB1 ASN 124 HA 0.01 0.18 0.93 -0.75 4.76 5.13 1fiuB1 ASN 124 HB2 0.02 0.06 0.18 -0.04 2.88 3.09 1fiuB1 ASN 124 HB3 0.01 -0.11 0.15 -0.04 2.79 2.81 1fiuB1 ASN 124 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.86 1fiuB1 ASN 124 HD22 0.01 0.11 0.03 -0.04 7.74 7.85 1fiuB1 PRO 125 HA 0.02 -0.01 0.46 -0.51 4.44 4.39 1fiuB1 PRO 125 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1fiuB1 PRO 125 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1fiuB1 PRO 125 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1fiuB1 PRO 125 HG3 0.01 0.11 -0.02 -0.04 2.03 2.09 1fiuB1 PRO 125 HD2 0.01 0.10 -0.01 -0.04 3.68 3.74 1fiuB1 PRO 125 HD3 0.01 0.08 -0.90 -0.04 3.65 2.79 1fiuB1 GLU 126 H 0.02 0.05 0.18 -0.55 8.60 8.30 1fiuB1 GLU 126 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 1fiuB1 GLU 126 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1fiuB1 GLU 126 HB3 0.01 0.27 0.45 -0.04 1.99 2.69 1fiuB1 GLU 126 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 1fiuB1 GLU 126 HG3 0.01 -0.06 0.04 -0.04 2.34 2.30 1fiuB1 LEU 127 H 0.02 0.84 -0.14 -0.55 8.37 8.55 1fiuB1 LEU 127 HA 0.02 0.04 0.43 -0.75 4.35 4.09 1fiuB1 LEU 127 HB2 0.03 0.13 0.13 -0.04 1.64 1.89 1fiuB1 LEU 127 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1fiuB1 LEU 127 HG 0.02 0.12 0.08 -0.04 1.64 1.82 1fiuB1 LEU 127 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 1fiuB1 LEU 127 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1fiuB1 ALA 128 H 0.03 0.09 -0.22 -0.55 8.40 7.76 1fiuB1 ALA 128 HA 0.08 0.16 0.39 -0.75 4.34 4.23 1fiuB1 ALA 128 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1fiuB1 ALA 129 H 0.03 0.38 -0.41 -0.55 8.40 7.85 1fiuB1 ALA 129 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1fiuB1 ALA 129 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 1fiuB1 ALA 130 H 0.03 0.23 -0.18 -0.55 8.40 7.94 1fiuB1 ALA 130 HA 0.03 0.11 0.62 -0.75 4.34 4.35 1fiuB1 ALA 130 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1fiuB1 LEU 131 H 0.06 0.63 0.14 -0.55 8.37 8.66 1fiuB1 LEU 131 HA 0.06 0.05 0.44 -0.75 4.35 4.15 1fiuB1 LEU 131 HB2 0.18 0.03 0.02 -0.04 1.64 1.83 1fiuB1 LEU 131 HB3 0.08 -0.05 -0.01 -0.04 1.64 1.62 1fiuB1 LEU 131 HG 0.04 0.12 0.11 -0.04 1.64 1.87 1fiuB1 LEU 131 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 1fiuB1 LEU 131 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1fiuB1 GLY 132 H 0.10 0.40 -0.25 -0.55 8.43 8.13 1fiuB1 GLY 132 HA2 0.05 0.06 0.27 -0.51 4.01 3.87 1fiuB1 GLY 132 HA3 0.11 0.06 0.68 -0.51 4.01 4.35 1fiuB1 SER 133 H -0.07 -0.16 0.24 -0.55 8.46 7.91 1fiuB1 SER 133 HA -0.55 0.23 0.71 -0.75 4.49 4.13 1fiuB1 SER 133 HB2 -0.11 0.11 -0.15 -0.04 3.95 3.77 1fiuB1 SER 133 HB3 -0.10 -0.03 -0.02 -0.04 3.93 3.73 1fiuB1 ASP 134 H -0.10 -0.00 0.21 -0.55 8.40 7.96 1fiuB1 ASP 134 HA -0.12 0.12 0.47 -0.75 4.63 4.35 1fiuB1 ASP 134 HB2 -0.01 0.07 0.10 -0.04 2.71 2.82 1fiuB1 ASP 134 HB3 -0.03 0.05 0.11 -0.04 2.70 2.79 1fiuB1 TYR 135 H -0.17 0.10 -0.42 -0.55 8.29 7.25 1fiuB1 TYR 135 HA -0.02 0.12 0.35 -0.75 4.56 4.25 1fiuB1 TYR 135 HB2 0.00 0.07 0.07 -0.04 3.06 3.17 1fiuB1 TYR 135 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 1fiuB1 TYR 135 HD2 -0.00 0.08 -0.36 -0.04 7.15 6.83 1fiuB1 TYR 135 HE2 -0.00 0.06 -0.28 -0.04 6.85 6.59 1fiuB1 THR 136 H -0.29 0.20 -0.82 -0.55 8.28 6.82 1fiuB1 THR 136 HA 0.04 0.14 0.69 -0.75 4.39 4.51 1fiuB1 THR 136 HB -0.06 -0.19 0.12 -0.04 4.32 4.15 1fiuB1 THR 136 HG23 -0.29 0.00 -0.08 -0.04 1.22 0.81 1fiuB1 ILE 137 H -0.05 0.85 -0.11 -0.55 8.25 8.39 1fiuB1 ILE 137 HA -0.03 -0.04 0.51 -0.75 4.18 3.86 1fiuB1 ILE 137 HB -0.03 0.14 0.17 -0.04 1.89 2.13 1fiuB1 ILE 137 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.44 1fiuB1 ILE 137 HG13 -0.06 -0.07 0.18 -0.04 1.21 1.22 1fiuB1 ILE 137 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1fiuB1 ILE 137 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.82 1fiuB1 THR 138 H -0.02 0.13 0.22 -0.55 8.28 8.07 1fiuB1 THR 138 HA -0.02 0.17 0.79 -0.75 4.39 4.58 1fiuB1 THR 138 HB 0.01 0.09 0.10 -0.04 4.32 4.48 1fiuB1 THR 138 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1fiuB1 PRO 139 HA -0.01 0.00 0.35 -0.51 4.44 4.27 1fiuB1 PRO 139 HB2 -0.03 0.09 -0.13 -0.04 2.28 2.17 1fiuB1 PRO 139 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.94 1fiuB1 PRO 139 HG2 -0.05 0.07 0.06 -0.04 2.03 2.07 1fiuB1 PRO 139 HG3 -0.05 0.08 0.02 -0.04 2.03 2.04 1fiuB1 PRO 139 HD2 -0.02 0.08 0.10 -0.04 3.68 3.80 1fiuB1 PRO 139 HD3 -0.05 0.23 0.24 -0.04 3.65 4.03 1fiuB1 ASP 140 H -0.00 0.07 0.16 -0.55 8.40 8.07 1fiuB1 ASP 140 HA 0.00 0.13 0.51 -0.75 4.63 4.52 1fiuB1 ASP 140 HB2 0.00 0.21 0.38 -0.04 2.71 3.26 1fiuB1 ASP 140 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 1fiuB1 ILE 141 H -0.02 0.38 0.15 -0.55 8.25 8.20 1fiuB1 ILE 141 HA -0.02 0.20 0.95 -0.75 4.18 4.56 1fiuB1 ILE 141 HB -0.05 -0.03 0.02 -0.04 1.89 1.79 1fiuB1 ILE 141 HG12 -0.03 -0.00 -0.10 -0.04 1.49 1.32 1fiuB1 ILE 141 HG13 -0.03 -0.10 -0.41 -0.04 1.21 0.62 1fiuB1 ILE 141 HG23 -0.05 -0.00 -0.27 -0.04 0.93 0.56 1fiuB1 ILE 141 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.66 1fiuB1 ILE 142 H -0.03 0.61 0.28 -0.55 8.25 8.57 1fiuB1 ILE 142 HA -0.06 0.35 1.11 -0.75 4.18 4.83 1fiuB1 ILE 142 HB -0.15 0.04 0.03 -0.04 1.89 1.78 1fiuB1 ILE 142 HG12 -0.01 0.06 -0.00 -0.04 1.49 1.49 1fiuB1 ILE 142 HG13 -0.05 -0.07 -0.15 -0.04 1.21 0.90 1fiuB1 ILE 142 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 1fiuB1 ILE 142 HD13 -0.07 -0.00 -0.16 -0.04 0.88 0.61 1fiuB1 VAL 143 H -0.05 0.48 0.35 -0.55 8.24 8.47 1fiuB1 VAL 143 HA 0.01 0.32 1.04 -0.75 4.13 4.74 1fiuB1 VAL 143 HB 0.02 -0.11 0.11 -0.04 2.12 2.10 1fiuB1 VAL 143 HG13 -0.08 0.03 -0.10 -0.04 0.97 0.78 1fiuB1 VAL 143 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 1fiuB1 THR 144 H 0.12 0.64 0.37 -0.55 8.28 8.87 1fiuB1 THR 144 HA 0.07 0.11 1.16 -0.75 4.39 4.97 1fiuB1 THR 144 HB -0.01 0.10 -0.01 -0.04 4.32 4.36 1fiuB1 THR 144 HG23 -0.53 -0.02 -0.27 -0.04 1.22 0.36 1fiuB1 ARG 145 H 0.08 0.62 0.31 -0.55 8.46 8.91 1fiuB1 ARG 145 HA -0.29 0.25 0.98 -0.75 4.34 4.52 1fiuB1 ARG 145 HB2 -0.34 0.00 -0.08 -0.04 1.90 1.44 1fiuB1 ARG 145 HB3 -0.12 -0.09 0.10 -0.04 1.80 1.65 1fiuB1 ARG 145 HG2 -0.44 0.33 -0.11 -0.04 1.67 1.41 1fiuB1 ARG 145 HG3 -1.38 -0.08 -0.02 -0.04 1.67 0.16 1fiuB1 ARG 145 HD2 -0.44 0.03 -0.05 -0.04 3.22 2.71 1fiuB1 ARG 145 HD3 -0.19 -0.07 -0.06 -0.04 3.22 2.86 1fiuB1 ASN 146 H -0.19 0.63 0.32 -0.55 8.53 8.74 1fiuB1 ASN 146 HA -0.01 0.01 0.62 -0.75 4.76 4.62 1fiuB1 ASN 146 HB2 -0.10 -0.02 0.20 -0.04 2.88 2.92 1fiuB1 ASN 146 HB3 -0.05 0.04 0.12 -0.04 2.79 2.86 1fiuB1 ASN 146 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1fiuB1 ASN 146 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1fiuB1 LEU 147 H -0.02 0.06 0.11 -0.55 8.37 7.97 1fiuB1 LEU 147 HA -0.05 0.12 0.49 -0.75 4.35 4.15 1fiuB1 LEU 147 HB2 -0.02 -0.09 -0.05 -0.04 1.64 1.44 1fiuB1 LEU 147 HB3 -0.02 0.11 -0.18 -0.04 1.64 1.51 1fiuB1 LEU 147 HG 0.01 -0.11 -0.21 -0.04 1.64 1.29 1fiuB1 LEU 147 HD13 0.01 0.04 -0.38 -0.04 0.93 0.56 1fiuB1 LEU 147 HD23 0.00 0.05 -0.08 -0.04 0.89 0.83 1fiuB1 ILE 148 H -0.04 0.73 0.32 -0.55 8.25 8.71 1fiuB1 ILE 148 HA -0.06 0.14 0.91 -0.75 4.18 4.41 1fiuB1 ILE 148 HB -0.03 -0.01 0.04 -0.04 1.89 1.85 1fiuB1 ILE 148 HG12 -0.10 0.01 -0.09 -0.04 1.49 1.27 1fiuB1 ILE 148 HG13 -0.09 0.03 -0.03 -0.04 1.21 1.08 1fiuB1 ILE 148 HG23 -0.03 0.04 -0.06 -0.04 0.93 0.84 1fiuB1 ILE 148 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.74 1fiuB1 ALA 149 H -0.03 0.14 0.17 -0.55 8.40 8.13 1fiuB1 ALA 149 HA -0.01 0.17 0.60 -0.75 4.34 4.34 1fiuB1 ALA 149 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1fiuB1 ASP 150 H -0.00 0.23 0.18 -0.55 8.40 8.27 1fiuB1 ASP 150 HA 0.01 0.09 0.41 -0.75 4.63 4.38 1fiuB1 ASP 150 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1fiuB1 ASP 150 HB3 0.04 0.06 0.00 -0.04 2.70 2.77 1fiuB1 ALA 151 H 0.00 0.04 -0.28 -0.55 8.40 7.62 1fiuB1 ALA 151 HA 0.01 0.12 0.28 -0.75 4.34 4.00 1fiuB1 ALA 151 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1fiuB1 GLU 152 H -0.00 0.20 -0.35 -0.55 8.60 7.90 1fiuB1 GLU 152 HA 0.00 0.12 0.51 -0.75 4.29 4.17 1fiuB1 GLU 152 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.03 1fiuB1 GLU 152 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1fiuB1 GLU 152 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.25 1fiuB1 GLU 152 HG3 -0.01 0.04 -0.16 -0.04 2.34 2.16 1fiuB1 ILE 153 H 0.00 0.31 -0.09 -0.55 8.25 7.92 1fiuB1 ILE 153 HA 0.00 0.06 0.42 -0.75 4.18 3.91 1fiuB1 ILE 153 HB 0.01 0.03 0.15 -0.04 1.89 2.03 1fiuB1 ILE 153 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 1fiuB1 ILE 153 HG13 -0.01 0.06 -0.07 -0.04 1.21 1.14 1fiuB1 ILE 153 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1fiuB1 ILE 153 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 1fiuB1 ASN 154 H 0.03 0.62 -0.25 -0.55 8.53 8.38 1fiuB1 ASN 154 HA 0.06 0.16 0.73 -0.75 4.76 4.96 1fiuB1 ASN 154 HB2 0.07 0.07 0.08 -0.04 2.88 3.06 1fiuB1 ASN 154 HB3 0.14 -0.03 0.17 -0.04 2.79 3.03 1fiuB1 ASN 154 HD21 0.16 0.29 0.13 -0.04 7.03 7.56 1fiuB1 ASN 154 HD22 0.14 -0.04 -0.02 -0.04 7.74 7.77 1fiuB1 ARG 155 H 0.02 0.43 -0.64 -0.55 8.46 7.73 1fiuB1 ARG 155 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1fiuB1 ARG 155 HB2 0.01 0.00 0.20 -0.04 1.90 2.07 1fiuB1 ARG 155 HB3 0.01 -0.01 0.12 -0.04 1.80 1.89 1fiuB1 ARG 155 HG2 0.01 -0.01 -0.25 -0.04 1.67 1.38 1fiuB1 ARG 155 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 1fiuB1 ARG 155 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1fiuB1 ARG 155 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1fiuB1 ASN 156 H 0.02 0.05 -0.12 -0.55 8.53 7.94 1fiuB1 ASN 156 HA 0.02 0.23 1.00 -0.75 4.76 5.25 1fiuB1 ASN 156 HB2 0.02 -0.01 0.02 -0.04 2.88 2.87 1fiuB1 ASN 156 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 1fiuB1 ASN 156 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 1fiuB1 ASN 156 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1fiuB1 GLU 157 H 0.04 0.14 0.02 -0.55 8.60 8.26 1fiuB1 GLU 157 HA 0.06 0.17 0.72 -0.75 4.29 4.49 1fiuB1 GLU 157 HB2 0.03 -0.01 -0.14 -0.04 2.09 1.93 1fiuB1 GLU 157 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 1fiuB1 GLU 157 HG2 0.03 0.14 -0.19 -0.04 2.34 2.27 1fiuB1 GLU 157 HG3 0.03 -0.14 -0.45 -0.04 2.34 1.74 1fiuB1 PHE 158 H 0.19 0.17 0.06 -0.55 8.34 8.21 1fiuB1 PHE 158 HA -0.01 0.10 0.59 -0.75 4.62 4.55 1fiuB1 PHE 158 HB2 -0.00 0.03 0.07 -0.04 3.15 3.21 1fiuB1 PHE 158 HB3 -0.00 -0.01 0.19 -0.04 3.06 3.20 1fiuB1 PHE 158 HD2 -0.01 0.01 0.00 -0.04 7.28 7.25 1fiuB1 PHE 158 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 1fiuB1 PHE 158 HZ -0.01 -0.07 -0.08 -0.04 7.32 7.11 1fiuB1 LEU 159 H 0.06 0.28 0.15 -0.55 8.37 8.31 1fiuB1 LEU 159 HA -0.12 0.14 0.62 -0.75 4.35 4.24 1fiuB1 LEU 159 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.57 1fiuB1 LEU 159 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1fiuB1 LEU 159 HG 0.02 0.12 -0.09 -0.04 1.64 1.65 1fiuB1 LEU 159 HD13 0.00 0.03 0.02 -0.04 0.93 0.93 1fiuB1 LEU 159 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 1fiuB1 VAL 160 H -0.07 0.15 0.08 -0.55 8.24 7.86 1fiuB1 VAL 160 HA -0.20 0.18 0.88 -0.75 4.13 4.24 1fiuB1 VAL 160 HB -0.06 0.16 0.04 -0.04 2.12 2.23 1fiuB1 VAL 160 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.60 1fiuB1 VAL 160 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.78 1fiuB1 ASP 161 H -0.10 0.17 0.15 -0.55 8.40 8.07 1fiuB1 ASP 161 HA 0.10 0.20 0.60 -0.75 4.63 4.77 1fiuB1 ASP 161 HB2 0.13 -0.04 0.18 -0.04 2.71 2.93 1fiuB1 ASP 161 HB3 0.20 0.12 -0.08 -0.04 2.70 2.90 1fiuB1 GLU 162 H 0.03 0.17 0.13 -0.55 8.60 8.38 1fiuB1 GLU 162 HA -0.03 0.20 0.46 -0.75 4.29 4.17 1fiuB1 GLU 162 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 1fiuB1 GLU 162 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 1fiuB1 GLU 162 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.14 1fiuB1 GLU 162 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1fiuB1 ASN 163 H -0.03 -0.00 -0.43 -0.55 8.53 7.52 1fiuB1 ASN 163 HA -0.05 0.27 0.95 -0.75 4.76 5.18 1fiuB1 ASN 163 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 1fiuB1 ASN 163 HB3 -0.03 0.03 0.15 -0.04 2.79 2.90 1fiuB1 ASN 163 HD21 0.00 0.03 -0.06 -0.04 7.03 6.96 1fiuB1 ASN 163 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1fiuB1 ILE 164 H -0.06 0.41 -0.12 -0.55 8.25 7.93 1fiuB1 ILE 164 HA -0.05 0.14 0.74 -0.75 4.18 4.25 1fiuB1 ILE 164 HB -0.07 0.04 -0.14 -0.04 1.89 1.67 1fiuB1 ILE 164 HG12 -0.07 0.08 0.03 -0.04 1.49 1.49 1fiuB1 ILE 164 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.12 1fiuB1 ILE 164 HG23 -0.10 0.00 0.02 -0.04 0.93 0.80 1fiuB1 ILE 164 HD13 -0.04 0.00 0.10 -0.04 0.88 0.91 1fiuB1 ALA 165 H -0.04 0.17 0.13 -0.55 8.40 8.11 1fiuB1 ALA 165 HA -0.02 -0.00 0.35 -0.75 4.34 3.91 1fiuB1 ALA 165 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 1fiuB1 THR 166 H -0.15 0.08 -0.22 -0.55 8.28 7.44 1fiuB1 THR 166 HA -0.16 0.22 0.32 -0.75 4.39 4.02 1fiuB1 THR 166 HB -0.37 0.05 0.07 -0.04 4.32 4.03 1fiuB1 THR 166 HG23 -0.15 -0.00 -0.29 -0.04 1.22 0.74 1fiuB1 TYR 167 H -0.04 -0.02 -0.31 -0.55 8.29 7.38 1fiuB1 TYR 167 HA -0.01 0.29 0.96 -0.75 4.56 5.05 1fiuB1 TYR 167 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.95 1fiuB1 TYR 167 HB3 -0.01 0.05 0.13 -0.04 2.98 3.11 1fiuB1 TYR 167 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 1fiuB1 TYR 167 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1fiuB1 ALA 168 H 0.01 0.25 -0.20 -0.55 8.40 7.91 1fiuB1 ALA 168 HA 0.04 0.01 0.37 -0.75 4.34 4.00 1fiuB1 ALA 168 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1fiuB1 SER 169 H 0.03 0.11 0.22 -0.55 8.46 8.27 1fiuB1 SER 169 HA 0.03 0.16 0.38 -0.75 4.49 4.30 1fiuB1 SER 169 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 1fiuB1 SER 169 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 1fiuB1 LEU 170 H 0.01 0.01 -0.21 -0.55 8.37 7.63 1fiuB1 LEU 170 HA -0.01 0.17 0.47 -0.75 4.35 4.24 1fiuB1 LEU 170 HB2 -0.00 -0.03 0.00 -0.04 1.64 1.57 1fiuB1 LEU 170 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.60 1fiuB1 LEU 170 HG 0.01 -0.05 -0.02 -0.04 1.64 1.53 1fiuB1 LEU 170 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1fiuB1 LEU 170 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.82 1fiuB1 ARG 171 H 0.00 0.33 -0.45 -0.55 8.46 7.78 1fiuB1 ARG 171 HA -0.01 0.15 0.62 -0.75 4.34 4.34 1fiuB1 ARG 171 HB2 -0.01 0.13 0.06 -0.04 1.90 2.04 1fiuB1 ARG 171 HB3 -0.01 -0.02 -0.11 -0.04 1.80 1.61 1fiuB1 ARG 171 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1fiuB1 ARG 171 HG3 -0.01 -0.12 -0.08 -0.04 1.67 1.42 1fiuB1 ARG 171 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 1fiuB1 ARG 171 HD3 -0.03 0.11 0.06 -0.04 3.22 3.32 1fiuB1 ALA 172 H -0.01 0.37 0.13 -0.55 8.40 8.33 1fiuB1 ALA 172 HA -0.00 0.13 0.35 -0.75 4.34 4.06 1fiuB1 ALA 172 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 1fiuB1 GLY 173 H 0.00 0.47 0.12 -0.55 8.43 8.47 1fiuB1 GLY 173 HA2 -0.01 0.15 0.78 -0.51 4.01 4.41 1fiuB1 GLY 173 HA3 -0.01 0.02 0.22 -0.51 4.01 3.73 1fiuB1 ASN 174 H 0.01 0.27 0.13 -0.55 8.53 8.39 1fiuB1 ASN 174 HA 0.02 0.08 0.35 -0.75 4.76 4.45 1fiuB1 ASN 174 HB2 0.05 0.07 0.22 -0.04 2.88 3.18 1fiuB1 ASN 174 HB3 0.06 0.02 0.30 -0.04 2.79 3.13 1fiuB1 ASN 174 HD21 0.36 -0.03 0.05 -0.04 7.03 7.37 1fiuB1 ASN 174 HD22 0.26 0.01 0.10 -0.04 7.74 8.07 1fiuB1 GLY 175 H 0.01 1.06 0.58 -0.55 8.43 9.53 1fiuB1 GLY 175 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 1fiuB1 GLY 175 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 1fiuB1 ASN 176 H 0.02 -0.38 -2.00 -0.55 8.53 5.62 1fiuB1 ASN 176 HA 0.02 -0.00 0.29 -0.75 4.76 4.32 1fiuB1 ASN 176 HB2 0.03 -0.06 0.03 -0.04 2.88 2.83 1fiuB1 ASN 176 HB3 0.02 -0.09 -0.07 -0.04 2.79 2.60 1fiuB1 ASN 176 HD21 0.03 -0.04 0.18 -0.04 7.03 7.16 1fiuB1 ASN 176 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 1fiuB1 MET 177 H 0.03 0.04 0.19 -0.55 8.47 8.18 1fiuB1 MET 177 HA 0.01 0.14 0.80 -0.75 4.52 4.72 1fiuB1 MET 177 HB2 0.01 -0.16 0.06 -0.04 2.15 2.01 1fiuB1 MET 177 HB3 -0.05 0.24 0.30 -0.04 2.03 2.48 1fiuB1 MET 177 HG2 -0.04 -0.03 0.05 -0.04 2.63 2.57 1fiuB1 MET 177 HG3 -0.01 0.08 -0.11 -0.04 2.56 2.49 1fiuB1 MET 177 HE3 0.02 -0.04 -0.02 -0.04 2.10 2.02 1fiuB1 PRO 178 HA 0.07 0.07 0.53 -0.51 4.44 4.60 1fiuB1 PRO 178 HB2 0.38 -0.02 -0.10 -0.04 2.28 2.50 1fiuB1 PRO 178 HB3 0.13 0.07 -0.06 -0.04 2.02 2.12 1fiuB1 PRO 178 HG2 0.11 0.02 0.03 -0.04 2.03 2.15 1fiuB1 PRO 178 HG3 0.06 -0.03 0.09 -0.04 2.03 2.11 1fiuB1 PRO 178 HD2 -0.01 0.26 0.22 -0.04 3.68 4.10 1fiuB1 PRO 178 HD3 0.01 0.13 0.25 -0.04 3.65 4.00 1fiuB1 LEU 179 H 0.08 0.58 0.32 -0.55 8.37 8.81 1fiuB1 LEU 179 HA 0.17 -0.00 0.87 -0.75 4.35 4.62 1fiuB1 LEU 179 HB2 0.07 0.01 0.11 -0.04 1.64 1.79 1fiuB1 LEU 179 HB3 0.12 0.11 -0.05 -0.04 1.64 1.78 1fiuB1 LEU 179 HG 0.06 0.07 -0.08 -0.04 1.64 1.65 1fiuB1 LEU 179 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1fiuB1 LEU 179 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 1fiuB1 LEU 180 H 0.17 0.09 0.17 -0.55 8.37 8.26 1fiuB1 LEU 180 HA -0.14 0.09 0.76 -0.75 4.35 4.30 1fiuB1 LEU 180 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 1fiuB1 LEU 180 HB3 0.22 0.02 0.15 -0.04 1.64 1.99 1fiuB1 LEU 180 HG 0.03 0.00 -0.29 -0.04 1.64 1.34 1fiuB1 LEU 180 HD13 -0.22 0.04 0.04 -0.04 0.93 0.76 1fiuB1 LEU 180 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1fiuB1 HIS 181 H 0.15 0.58 0.47 -0.55 8.41 9.07 1fiuB1 HIS 181 HA 0.16 0.15 0.73 -0.75 4.63 4.92 1fiuB1 HIS 181 HB2 0.44 -0.05 -0.15 -0.04 3.26 3.47 1fiuB1 HIS 181 HB3 0.11 -0.02 -0.12 -0.04 3.20 3.13 1fiuB1 HIS 181 HD2 -0.43 -0.10 -0.15 -0.04 6.97 6.25 1fiuB1 HIS 181 HE1 0.18 0.00 -0.04 -0.04 7.75 7.86 1fiuB1 ALA 182 H 0.03 0.37 0.33 -0.55 8.40 8.60 1fiuB1 ALA 182 HA -0.03 0.28 0.78 -0.75 4.34 4.61 1fiuB1 ALA 182 HB3 -0.16 0.00 -0.12 -0.04 1.41 1.09 1fiuB1 SER 183 H -0.02 0.87 0.26 -0.55 8.46 9.03 1fiuB1 SER 183 HA -0.04 0.15 0.90 -0.75 4.49 4.74 1fiuB1 SER 183 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1fiuB1 SER 183 HB3 -0.01 0.09 0.28 -0.04 3.93 4.24 1fiuB1 ILE 184 H -0.04 0.74 0.21 -0.55 8.25 8.60 1fiuB1 ILE 184 HA -0.03 0.22 0.96 -0.75 4.18 4.57 1fiuB1 ILE 184 HB -0.07 -0.03 0.01 -0.04 1.89 1.75 1fiuB1 ILE 184 HG12 -0.14 0.03 -0.26 -0.04 1.49 1.08 1fiuB1 ILE 184 HG13 -0.11 -0.05 -0.57 -0.04 1.21 0.45 1fiuB1 ILE 184 HG23 -0.08 -0.02 -0.28 -0.04 0.93 0.51 1fiuB1 ILE 184 HD13 -0.18 -0.00 -0.25 -0.04 0.88 0.41 1fiuB1 SER 185 H 0.01 0.77 0.32 -0.55 8.46 9.01 1fiuB1 SER 185 HA 0.02 -0.04 0.81 -0.75 4.49 4.52 1fiuB1 SER 185 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 1fiuB1 SER 185 HB3 0.03 0.17 0.24 -0.04 3.93 4.33 1fiuB1 CYS 186 H 0.06 0.17 0.25 -0.55 8.50 8.43 1fiuB1 CYS 186 HA 0.15 0.32 1.06 -0.75 4.58 5.36 1fiuB1 CYS 186 HB2 0.10 -0.02 0.07 -0.04 2.97 3.08 1fiuB1 CYS 186 HB3 0.25 -0.03 -0.10 -0.04 2.97 3.05 1fiuB1 LYS 187 H 0.35 0.59 0.23 -0.55 8.42 9.04 1fiuB1 LYS 187 HA 0.15 0.09 0.73 -0.75 4.32 4.53 1fiuB1 LYS 187 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 1fiuB1 LYS 187 HB3 0.03 0.12 -0.03 -0.04 1.79 1.87 1fiuB1 LYS 187 HG2 0.07 0.12 0.01 -0.04 1.46 1.62 1fiuB1 LYS 187 HG3 0.08 -0.05 -0.55 -0.04 1.46 0.90 1fiuB1 LYS 187 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.57 1fiuB1 LYS 187 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 1fiuB1 LYS 187 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.91 1fiuB1 LYS 187 HE3 0.02 0.08 0.11 -0.04 2.99 3.17 1fiuB1 TRP 188 H 0.23 0.18 0.09 -0.55 7.97 7.92 1fiuB1 TRP 188 HA -1.01 0.03 0.44 -0.75 4.62 3.32 1fiuB1 TRP 188 HB2 -0.25 0.07 -0.00 -0.04 3.23 3.01 1fiuB1 TRP 188 HB3 -0.17 -0.04 0.09 -0.04 3.23 3.07 1fiuB1 TRP 188 HD1 -0.15 -0.05 -0.07 -0.04 7.22 6.91 1fiuB1 TRP 188 HE1 -0.16 0.32 0.01 -0.04 10.20 10.34 1fiuB1 TRP 188 HE3 -1.74 -0.04 -0.00 -0.04 7.59 5.76 1fiuB1 TRP 188 HZ2 -0.20 0.02 -0.21 -0.04 7.44 7.01 1fiuB1 TRP 188 HZ3 -0.55 -0.00 -0.06 -0.04 7.13 6.48 1fiuB1 TRP 188 HH2 -0.29 -0.04 -0.16 -0.04 7.19 6.67 1fiuB1 THR 189 H -0.04 0.18 0.00 -0.55 8.28 7.87 1fiuB1 THR 189 HA -0.39 0.15 0.70 -0.75 4.39 4.10 1fiuB1 THR 189 HB -0.18 -0.03 0.07 -0.04 4.32 4.13 1fiuB1 THR 189 HG23 -0.51 0.04 -0.16 -0.04 1.22 0.55 1fiuB1 ILE 190 H -0.11 0.18 0.11 -0.55 8.25 7.89 1fiuB1 ILE 190 HA -0.03 0.23 0.89 -0.75 4.18 4.52 1fiuB1 ILE 190 HB -0.04 -0.11 -0.13 -0.04 1.89 1.58 1fiuB1 ILE 190 HG12 -0.01 0.09 -0.18 -0.04 1.49 1.36 1fiuB1 ILE 190 HG13 -0.05 -0.10 -0.57 -0.04 1.21 0.44 1fiuB1 ILE 190 HG23 -0.01 0.03 -0.34 -0.04 0.93 0.57 1fiuB1 ILE 190 HD13 0.00 0.02 -0.21 -0.04 0.88 0.65 1fiuB1 ARG 191 H -0.01 0.35 0.16 -0.55 8.46 8.41 1fiuB1 ARG 191 HA -0.01 0.16 0.60 -0.75 4.34 4.33 1fiuB1 ARG 191 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1fiuB1 ARG 191 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 1fiuB1 ARG 191 HG2 -0.01 0.01 -0.26 -0.04 1.67 1.37 1fiuB1 ARG 191 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.66 1fiuB1 ARG 191 HD2 -0.01 -0.02 0.09 -0.04 3.22 3.24 1fiuB1 ARG 191 HD3 -0.02 0.12 0.22 -0.04 3.22 3.50 1fiuB1 SER 192 H -0.01 0.19 0.09 -0.55 8.46 8.18 1fiuB1 SER 192 HA -0.00 0.14 0.30 -0.75 4.49 4.17 1fiuB1 SER 192 HB2 -0.00 0.13 0.09 -0.04 3.95 4.12 1fiuB1 SER 192 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1fiuB1 ASP 193 H -0.00 -0.01 -0.29 -0.55 8.40 7.55 1fiuB1 ASP 193 HA 0.00 0.23 0.66 -0.75 4.63 4.77 1fiuB1 ASP 193 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 1fiuB1 ASP 193 HB3 -0.00 0.03 0.06 -0.04 2.70 2.76 1fiuB1 ARG 194 H 0.00 0.04 -0.02 -0.55 8.46 7.92 1fiuB1 ARG 194 HA 0.01 0.16 0.49 -0.75 4.34 4.25 1fiuB1 ARG 194 HB2 0.01 0.05 0.13 -0.04 1.90 2.06 1fiuB1 ARG 194 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1fiuB1 ARG 194 HG2 0.00 -0.12 0.10 -0.04 1.67 1.61 1fiuB1 ARG 194 HG3 0.01 0.02 -0.03 -0.04 1.67 1.62 1fiuB1 ARG 194 HD2 0.02 0.05 -0.00 -0.04 3.22 3.24 1fiuB1 ARG 194 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1fiuB1 ALA 195 H 0.00 0.28 -0.43 -0.55 8.40 7.70 1fiuB1 ALA 195 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1fiuB1 ALA 195 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1fiuB1 GLN 196 H 0.01 0.35 -0.38 -0.55 8.47 7.90 1fiuB1 GLN 196 HA 0.01 0.13 0.36 -0.75 4.36 4.10 1fiuB1 GLN 196 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 1fiuB1 GLN 196 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 1fiuB1 GLN 196 HG2 0.00 0.17 0.18 -0.04 2.40 2.71 1fiuB1 GLN 196 HG3 0.00 -0.04 0.10 -0.04 2.39 2.41 1fiuB1 GLN 196 HE21 0.00 0.40 0.07 -0.04 6.97 7.40 1fiuB1 GLN 196 HE22 0.00 0.37 0.15 -0.04 7.69 8.17 1fiuB1 ASN 197 H 0.01 0.29 -0.36 -0.55 8.53 7.92 1fiuB1 ASN 197 HA 0.01 0.05 0.52 -0.75 4.76 4.58 1fiuB1 ASN 197 HB2 0.01 0.01 0.09 -0.04 2.88 2.94 1fiuB1 ASN 197 HB3 0.01 0.00 0.09 -0.04 2.79 2.84 1fiuB1 ASN 197 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1fiuB1 ASN 197 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 1fiuB1 ALA 198 H 0.01 0.39 -0.32 -0.55 8.40 7.94 1fiuB1 ALA 198 HA 0.01 0.05 0.42 -0.75 4.34 4.07 1fiuB1 ALA 198 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 1fiuB1 ARG 199 H 0.01 0.26 -0.25 -0.55 8.46 7.93 1fiuB1 ARG 199 HA 0.01 0.09 0.43 -0.75 4.34 4.12 1fiuB1 ARG 199 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 1fiuB1 ARG 199 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1fiuB1 ARG 199 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1fiuB1 ARG 199 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1fiuB1 ARG 199 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1fiuB1 ARG 199 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1fiuB1 SER 200 H 0.01 0.34 -0.05 -0.55 8.46 8.21 1fiuB1 SER 200 HA 0.01 0.07 0.41 -0.75 4.49 4.23 1fiuB1 SER 200 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1fiuB1 SER 200 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1fiuB1 GLU 201 H 0.01 0.48 -0.27 -0.55 8.60 8.27 1fiuB1 GLU 201 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1fiuB1 GLU 201 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 1fiuB1 GLU 201 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.88 1fiuB1 GLU 201 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1fiuB1 GLU 201 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1fiuB1 GLY 202 H 0.01 0.43 -0.26 -0.55 8.43 8.06 1fiuB1 GLY 202 HA2 0.01 0.02 0.42 -0.51 4.01 3.95 1fiuB1 GLY 202 HA3 0.01 0.14 0.30 -0.51 4.01 3.96 1fiuB1 LEU 203 H 0.02 0.52 -0.18 -0.55 8.37 8.18 1fiuB1 LEU 203 HA 0.03 0.07 0.47 -0.75 4.35 4.16 1fiuB1 LEU 203 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 1fiuB1 LEU 203 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 1fiuB1 LEU 203 HG 0.03 -0.02 -0.09 -0.04 1.64 1.52 1fiuB1 LEU 203 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 1fiuB1 LEU 203 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1fiuB1 ASN 204 H 0.02 0.46 -0.22 -0.55 8.53 8.24 1fiuB1 ASN 204 HA 0.06 -0.00 0.45 -0.75 4.76 4.52 1fiuB1 ASN 204 HB2 0.01 0.14 0.15 -0.04 2.88 3.15 1fiuB1 ASN 204 HB3 0.04 -0.01 0.00 -0.04 2.79 2.79 1fiuB1 ASN 204 HD21 0.03 -0.16 -0.12 -0.04 7.03 6.74 1fiuB1 ASN 204 HD22 0.02 0.05 -0.13 -0.04 7.74 7.64 1fiuB1 LEU 205 H 0.01 0.41 -0.26 -0.55 8.37 7.98 1fiuB1 LEU 205 HA 0.01 0.02 0.39 -0.75 4.35 4.01 1fiuB1 LEU 205 HB2 0.03 0.17 0.16 -0.04 1.64 1.96 1fiuB1 LEU 205 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1fiuB1 LEU 205 HG -0.09 0.15 0.04 -0.04 1.64 1.70 1fiuB1 LEU 205 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1fiuB1 LEU 205 HD23 -0.43 -0.02 -0.03 -0.04 0.89 0.37 1fiuB1 VAL 206 H 0.06 0.42 -0.11 -0.55 8.24 8.06 1fiuB1 VAL 206 HA 0.08 0.02 0.46 -0.75 4.13 3.95 1fiuB1 VAL 206 HB 0.04 0.04 0.25 -0.04 2.12 2.41 1fiuB1 VAL 206 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 1fiuB1 VAL 206 HG23 0.03 0.08 0.10 -0.04 0.95 1.12 1fiuB1 ARG 207 H 0.07 0.64 -0.02 -0.55 8.46 8.60 1fiuB1 ARG 207 HA 0.05 0.02 0.31 -0.75 4.34 3.96 1fiuB1 ARG 207 HB2 0.07 0.05 0.14 -0.04 1.90 2.11 1fiuB1 ARG 207 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 1fiuB1 ARG 207 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 1fiuB1 ARG 207 HG3 0.04 0.10 0.10 -0.04 1.67 1.88 1fiuB1 ARG 207 HD2 0.04 -0.02 -0.08 -0.04 3.22 3.12 1fiuB1 ARG 207 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 1fiuB1 ASN 208 H 0.18 0.37 -0.30 -0.55 8.53 8.23 1fiuB1 ASN 208 HA 0.14 0.15 0.80 -0.75 4.76 5.09 1fiuB1 ASN 208 HB2 0.28 0.17 0.10 -0.04 2.88 3.39 1fiuB1 ASN 208 HB3 0.23 -0.10 0.15 -0.04 2.79 3.03 1fiuB1 ASN 208 HD21 0.09 -0.11 0.01 -0.04 7.03 6.98 1fiuB1 ASN 208 HD22 0.11 0.32 0.13 -0.04 7.74 8.26 1fiuB1 ARG 209 H 0.11 0.28 -0.22 -0.55 8.46 8.08 1fiuB1 ARG 209 HA -0.42 0.17 0.41 -0.75 4.34 3.74 1fiuB1 ARG 209 HB2 -0.17 -0.06 -0.11 -0.04 1.90 1.52 1fiuB1 ARG 209 HB3 0.08 0.25 0.12 -0.04 1.80 2.20 1fiuB1 ARG 209 HG2 0.01 0.07 0.06 -0.04 1.67 1.76 1fiuB1 ARG 209 HG3 -0.05 -0.08 -0.34 -0.04 1.67 1.17 1fiuB1 ARG 209 HD2 0.00 -0.03 -0.17 -0.04 3.22 2.98 1fiuB1 ARG 209 HD3 0.04 0.04 0.07 -0.04 3.22 3.33 1fiuB1 LYS 210 H -0.25 0.39 0.31 -0.55 8.42 8.32 1fiuB1 LYS 210 HA -0.11 0.07 0.75 -0.75 4.32 4.28 1fiuB1 LYS 210 HB2 -0.11 0.04 0.26 -0.04 1.87 2.01 1fiuB1 LYS 210 HB3 -0.12 -0.09 0.09 -0.04 1.79 1.64 1fiuB1 LYS 210 HG2 -0.22 0.03 0.07 -0.04 1.46 1.29 1fiuB1 LYS 210 HG3 -0.39 0.15 -0.15 -0.04 1.46 1.03 1fiuB1 LYS 210 HD2 -0.26 -0.04 0.03 -0.04 1.69 1.38 1fiuB1 LYS 210 HD3 -0.21 -0.06 0.03 -0.04 1.68 1.41 1fiuB1 LYS 210 HE2 -0.39 0.02 -0.00 -0.04 2.99 2.57 1fiuB1 LYS 210 HE3 -1.37 0.04 -0.02 -0.04 2.99 1.59 1fiuB1 GLY 211 H -0.06 0.14 0.06 -0.55 8.43 8.03 1fiuB1 GLY 211 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 1fiuB1 GLY 211 HA3 -0.04 0.20 0.95 -0.51 4.01 4.61 1fiuB1 ARG 212 H 0.00 0.05 0.13 -0.55 8.46 8.09 1fiuB1 ARG 212 HA -0.01 0.03 0.47 -0.75 4.34 4.07 1fiuB1 ARG 212 HB2 0.01 -0.09 0.11 -0.04 1.90 1.89 1fiuB1 ARG 212 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1fiuB1 ARG 212 HG2 -0.03 0.34 -0.12 -0.04 1.67 1.83 1fiuB1 ARG 212 HG3 -0.01 -0.08 0.07 -0.04 1.67 1.61 1fiuB1 ARG 212 HD2 0.01 -0.08 0.01 -0.04 3.22 3.12 1fiuB1 ARG 212 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1fiuB1 LEU 213 H -0.01 0.04 0.17 -0.55 8.37 8.02 1fiuB1 LEU 213 HA 0.05 0.11 0.41 -0.75 4.35 4.16 1fiuB1 LEU 213 HB2 0.02 -0.03 0.14 -0.04 1.64 1.73 1fiuB1 LEU 213 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.60 1fiuB1 LEU 213 HG 0.02 0.26 -0.12 -0.04 1.64 1.77 1fiuB1 LEU 213 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 1fiuB1 LEU 213 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.80 1fiuB1 PRO 214 HA -0.05 0.14 0.42 -0.51 4.44 4.44 1fiuB1 PRO 214 HB2 0.02 0.05 -0.23 -0.04 2.28 2.08 1fiuB1 PRO 214 HB3 0.03 -0.10 -0.53 -0.04 2.02 1.38 1fiuB1 PRO 214 HG2 0.19 -0.06 -0.06 -0.04 2.03 2.06 1fiuB1 PRO 214 HG3 0.19 0.10 -0.01 -0.04 2.03 2.27 1fiuB1 PRO 214 HD2 0.14 0.05 0.08 -0.04 3.68 3.92 1fiuB1 PRO 214 HD3 0.17 0.15 0.18 -0.04 3.65 4.11 1fiuB1 HIS 215 H -0.13 0.64 0.38 -0.55 8.41 8.75 1fiuB1 HIS 215 HA -0.08 0.06 0.54 -0.75 4.63 4.39 1fiuB1 HIS 215 HB2 -0.25 -0.09 0.21 -0.04 3.26 3.10 1fiuB1 HIS 215 HB3 -0.14 -0.07 -0.06 -0.04 3.20 2.89 1fiuB1 HIS 215 HD2 -0.07 -0.05 -0.04 -0.04 6.97 6.76 1fiuB1 HIS 215 HE1 -0.15 0.04 -0.05 -0.04 7.75 7.54 1fiuB1 ILE 216 H 0.05 0.18 0.14 -0.55 8.25 8.07 1fiuB1 ILE 216 HA 0.01 0.19 0.97 -0.75 4.18 4.59 1fiuB1 ILE 216 HB 0.02 -0.07 0.28 -0.04 1.89 2.07 1fiuB1 ILE 216 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 1fiuB1 ILE 216 HG13 0.01 0.20 -0.41 -0.04 1.21 0.97 1fiuB1 ILE 216 HG23 0.01 -0.01 0.00 -0.04 0.93 0.90 1fiuB1 ILE 216 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 1fiuB1 VAL 217 H 0.02 0.63 0.33 -0.55 8.24 8.67 1fiuB1 VAL 217 HA 0.10 0.20 1.08 -0.75 4.13 4.75 1fiuB1 VAL 217 HB 0.28 0.05 0.07 -0.04 2.12 2.48 1fiuB1 VAL 217 HG13 0.14 -0.02 -0.25 -0.04 0.97 0.79 1fiuB1 VAL 217 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.67 1fiuB1 VAL 218 H 0.15 0.49 0.37 -0.55 8.24 8.71 1fiuB1 VAL 218 HA 0.07 0.27 1.02 -0.75 4.13 4.74 1fiuB1 VAL 218 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 1fiuB1 VAL 218 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.73 1fiuB1 VAL 218 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1fiuB1 VAL 219 H 0.10 0.74 0.36 -0.55 8.24 8.89 1fiuB1 VAL 219 HA 0.17 0.28 0.99 -0.75 4.13 4.82 1fiuB1 VAL 219 HB 0.02 -0.03 0.06 -0.04 2.12 2.12 1fiuB1 VAL 219 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 1fiuB1 VAL 219 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 1fiuB1 THR 220 H 0.16 0.56 0.34 -0.55 8.28 8.80 1fiuB1 THR 220 HA 0.21 0.26 0.96 -0.75 4.39 5.07 1fiuB1 THR 220 HB 0.07 0.03 -0.25 -0.04 4.32 4.13 1fiuB1 THR 220 HG23 0.08 0.01 -0.16 -0.04 1.22 1.10 1fiuB1 ALA 221 H -0.51 0.52 0.28 -0.55 8.40 8.14 1fiuB1 ALA 221 HA -0.75 -0.01 0.88 -0.75 4.34 3.70 1fiuB1 ALA 221 HB3 -1.81 0.06 0.14 -0.04 1.41 -0.25 1fiuB1 GLU 222 H -0.26 0.00 -0.10 -0.55 8.60 7.69 1fiuB1 GLU 222 HA -0.30 0.13 0.50 -0.75 4.29 3.87 1fiuB1 GLU 222 HB2 -0.13 -0.06 -0.02 -0.04 2.09 1.83 1fiuB1 GLU 222 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.90 1fiuB1 GLU 222 HG2 -0.03 -0.04 -0.17 -0.04 2.34 2.06 1fiuB1 GLU 222 HG3 -0.01 0.02 -0.31 -0.04 2.34 1.99 1fiuB1 PRO 223 HA 0.15 0.20 0.59 -0.51 4.44 4.86 1fiuB1 PRO 223 HB2 -0.00 -0.05 -0.02 -0.04 2.28 2.16 1fiuB1 PRO 223 HB3 -0.01 0.08 0.01 -0.04 2.02 2.06 1fiuB1 PRO 223 HG2 -0.05 -0.17 0.17 -0.04 2.03 1.94 1fiuB1 PRO 223 HG3 -0.09 0.02 0.01 -0.04 2.03 1.93 1fiuB1 PRO 223 HD2 -0.18 -0.00 0.34 -0.04 3.68 3.80 1fiuB1 PRO 223 HD3 -0.28 0.33 0.25 -0.04 3.65 3.91 1fiuB1 THR 224 H -0.01 0.07 -0.05 -0.55 8.28 7.74 1fiuB1 THR 224 HA 0.01 0.33 0.72 -0.75 4.39 4.69 1fiuB1 THR 224 HB -0.00 -0.05 0.04 -0.04 4.32 4.27 1fiuB1 THR 224 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 1fiuB1 PRO 225 HA 0.03 0.13 0.36 -0.51 4.44 4.44 1fiuB1 PRO 225 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 1fiuB1 PRO 225 HB3 0.07 0.08 0.00 -0.04 2.02 2.14 1fiuB1 PRO 225 HG2 0.04 0.12 0.06 -0.04 2.03 2.21 1fiuB1 PRO 225 HG3 0.08 0.10 0.03 -0.04 2.03 2.20 1fiuB1 PRO 225 HD2 0.03 -0.01 0.22 -0.04 3.68 3.87 1fiuB1 PRO 225 HD3 0.01 0.38 0.29 -0.04 3.65 4.29 1fiuB1 SER 226 H 0.00 0.07 -0.26 -0.55 8.46 7.72 1fiuB1 SER 226 HA -0.00 0.15 0.29 -0.75 4.49 4.17 1fiuB1 SER 226 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 1fiuB1 SER 226 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1fiuB1 ARG 227 H -0.01 0.04 -0.22 -0.55 8.46 7.72 1fiuB1 ARG 227 HA -0.01 0.07 0.40 -0.75 4.34 4.05 1fiuB1 ARG 227 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1fiuB1 ARG 227 HB3 -0.02 0.00 -0.12 -0.04 1.80 1.61 1fiuB1 ARG 227 HG2 -0.02 -0.07 -0.07 -0.04 1.67 1.46 1fiuB1 ARG 227 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.51 1fiuB1 ARG 227 HD2 -0.02 -0.09 0.06 -0.04 3.22 3.12 1fiuB1 ARG 227 HD3 -0.03 0.26 0.10 -0.04 3.22 3.50 1fiuB1 ILE 228 H 0.01 0.51 -0.24 -0.55 8.25 7.97 1fiuB1 ILE 228 HA 0.01 0.01 0.26 -0.75 4.18 3.70 1fiuB1 ILE 228 HB 0.01 0.08 0.02 -0.04 1.89 1.96 1fiuB1 ILE 228 HG12 0.11 -0.05 -0.14 -0.04 1.49 1.37 1fiuB1 ILE 228 HG13 0.04 -0.01 -0.18 -0.04 1.21 1.03 1fiuB1 ILE 228 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.68 1fiuB1 ILE 228 HD13 0.05 0.03 -0.30 -0.04 0.88 0.62 1fiuB1 SER 229 H -0.00 0.50 -0.37 -0.55 8.46 8.04 1fiuB1 SER 229 HA -0.02 -0.01 0.35 -0.75 4.49 4.06 1fiuB1 SER 229 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 1fiuB1 SER 229 HB3 -0.01 0.08 0.07 -0.04 3.93 4.03 1fiuB1 SER 230 H -0.00 0.34 -0.50 -0.55 8.46 7.75 1fiuB1 SER 230 HA -0.00 0.06 0.36 -0.75 4.49 4.16 1fiuB1 SER 230 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 1fiuB1 SER 230 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 1fiuB1 ILE 231 H -0.00 0.27 -0.35 -0.55 8.25 7.62 1fiuB1 ILE 231 HA 0.00 0.23 0.84 -0.75 4.18 4.49 1fiuB1 ILE 231 HB 0.01 -0.09 -0.12 -0.04 1.89 1.65 1fiuB1 ILE 231 HG12 0.02 -0.08 -0.07 -0.04 1.49 1.32 1fiuB1 ILE 231 HG13 0.01 0.06 -0.17 -0.04 1.21 1.07 1fiuB1 ILE 231 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1fiuB1 ILE 231 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 1fiuB1 ALA 232 H -0.01 0.27 0.10 -0.55 8.40 8.22 1fiuB1 ALA 232 HA -0.02 0.13 0.49 -0.75 4.34 4.18 1fiuB1 ALA 232 HB3 -0.04 -0.05 -0.06 -0.04 1.41 1.21 1fiuB1 LEU 233 H -0.02 0.24 -0.01 -0.55 8.37 8.04 1fiuB1 LEU 233 HA -0.02 0.06 0.52 -0.75 4.35 4.16 1fiuB1 LEU 233 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 1fiuB1 LEU 233 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 1fiuB1 LEU 233 HG -0.02 -0.09 0.07 -0.04 1.64 1.57 1fiuB1 LEU 233 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 1fiuB1 LEU 233 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1fiuB1 GLY 234 H -0.01 0.03 0.11 -0.55 8.43 8.01 1fiuB1 GLY 234 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.78 1fiuB1 GLY 234 HA3 -0.00 0.14 0.61 -0.51 4.01 4.24 1fiuB1 THR 235 H -0.00 0.16 0.21 -0.55 8.28 8.10 1fiuB1 THR 235 HA -0.00 0.34 0.85 -0.75 4.39 4.83 1fiuB1 THR 235 HB -0.00 0.00 0.09 -0.04 4.32 4.37 1fiuB1 THR 235 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1fiuB1 GLY 236 H 0.00 0.27 0.02 -0.55 8.43 8.18 1fiuB1 GLY 236 HA2 0.01 0.04 0.31 -0.51 4.01 3.85 1fiuB1 GLY 236 HA3 0.01 0.21 0.90 -0.51 4.01 4.61 1fiuB1 GLU 237 H 0.01 0.06 -0.21 -0.55 8.60 7.91 1fiuB1 GLU 237 HA 0.01 0.27 0.92 -0.75 4.29 4.74 1fiuB1 GLU 237 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1fiuB1 GLU 237 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 1fiuB1 GLU 237 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1fiuB1 GLU 237 HG3 0.01 0.05 -0.19 -0.04 2.34 2.18 1fiuB1 ILE 238 H 0.01 0.07 0.02 -0.55 8.25 7.79 1fiuB1 ILE 238 HA 0.02 0.18 0.75 -0.75 4.18 4.38 1fiuB1 ILE 238 HB 0.01 0.14 0.01 -0.04 1.89 2.01 1fiuB1 ILE 238 HG12 0.01 -0.09 -0.15 -0.04 1.49 1.22 1fiuB1 ILE 238 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 1fiuB1 ILE 238 HG23 0.02 -0.04 -0.24 -0.04 0.93 0.64 1fiuB1 ILE 238 HD13 0.02 0.00 -0.39 -0.04 0.88 0.47 1fiuB1 ASP 239 H 0.03 0.67 0.35 -0.55 8.40 8.91 1fiuB1 ASP 239 HA 0.02 0.01 0.43 -0.75 4.63 4.33 1fiuB1 ASP 239 HB2 0.09 0.02 0.17 -0.04 2.71 2.94 1fiuB1 ASP 239 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 1fiuB1 CYS 240 H 0.05 0.21 0.13 -0.55 8.50 8.34 1fiuB1 CYS 240 HA -0.07 0.23 0.47 -0.75 4.58 4.46 1fiuB1 CYS 240 HB2 -0.03 0.21 -0.35 -0.04 2.97 2.75 1fiuB1 CYS 240 HB3 -0.04 -0.14 -0.23 -0.04 2.97 2.51 1fiuB1 VAL 241 H -0.19 0.63 0.17 -0.55 8.24 8.30 1fiuB1 VAL 241 HA 0.03 0.15 0.98 -0.75 4.13 4.54 1fiuB1 VAL 241 HB -0.07 0.12 0.16 -0.04 2.12 2.29 1fiuB1 VAL 241 HG13 0.04 -0.05 -0.19 -0.04 0.97 0.72 1fiuB1 VAL 241 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 1fiuB1 TYR 242 H 0.18 0.71 0.37 -0.55 8.29 9.00 1fiuB1 TYR 242 HA 0.01 0.14 0.80 -0.75 4.56 4.75 1fiuB1 TYR 242 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.04 1fiuB1 TYR 242 HB3 -0.04 -0.07 -0.34 -0.04 2.98 2.50 1fiuB1 TYR 242 HD2 -0.03 0.16 -0.21 -0.04 7.15 7.03 1fiuB1 TYR 242 HE2 -0.03 0.03 -0.31 -0.04 6.85 6.50 1fiuB1 HIS 243 H 0.13 0.72 0.32 -0.55 8.41 9.04 1fiuB1 HIS 243 HA 0.16 0.27 0.86 -0.75 4.63 5.16 1fiuB1 HIS 243 HB2 0.03 0.08 0.01 -0.04 3.26 3.34 1fiuB1 HIS 243 HB3 0.03 -0.13 0.09 -0.04 3.20 3.14 1fiuB1 HIS 243 HD2 0.07 -0.01 -0.14 -0.04 6.97 6.84 1fiuB1 HIS 243 HE1 0.15 0.05 -0.14 -0.04 7.75 7.76 1fiuB1 PHE 244 H -0.09 0.63 0.33 -0.55 8.34 8.65 1fiuB1 PHE 244 HA 0.11 0.04 0.42 -0.75 4.62 4.44 1fiuB1 PHE 244 HB2 0.58 0.02 0.07 -0.04 3.15 3.77 1fiuB1 PHE 244 HB3 0.17 0.12 0.03 -0.04 3.06 3.33 1fiuB1 PHE 244 HD2 -0.27 -0.02 0.02 -0.04 7.28 6.97 1fiuB1 PHE 244 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.23 1fiuB1 PHE 244 HZ -0.13 -0.01 -0.08 -0.04 7.32 7.06 1fiuB1 ALA 245 H 0.15 0.09 -0.47 -0.55 8.40 7.63 1fiuB1 ALA 245 HA -0.14 0.12 0.63 -0.75 4.34 4.19 1fiuB1 ALA 245 HB3 -0.78 0.06 -0.03 -0.04 1.41 0.61 1fiuB1 LEU 246 H -0.11 0.22 0.03 -0.55 8.37 7.96 1fiuB1 LEU 246 HA 0.01 0.12 0.34 -0.75 4.35 4.07 1fiuB1 LEU 246 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 1fiuB1 LEU 246 HB3 -0.25 -0.04 0.04 -0.04 1.64 1.36 1fiuB1 LEU 246 HG 0.30 -0.02 -0.16 -0.04 1.64 1.71 1fiuB1 LEU 246 HD13 -0.07 0.05 -0.12 -0.04 0.93 0.74 1fiuB1 LEU 246 HD23 0.03 0.00 -0.21 -0.04 0.89 0.67 1fiuB1 TYR 247 H -0.46 0.10 -0.06 -0.55 8.29 7.32 1fiuB1 TYR 247 HA 0.04 0.12 0.40 -0.75 4.56 4.36 1fiuB1 TYR 247 HB2 0.01 0.03 0.01 -0.04 3.06 3.07 1fiuB1 TYR 247 HB3 0.02 0.09 0.03 -0.04 2.98 3.08 1fiuB1 TYR 247 HD2 0.06 0.05 -0.02 -0.04 7.15 7.20 1fiuB1 TYR 247 HE2 0.06 0.05 -0.01 -0.04 6.85 6.91 1fiuB1 GLU 248 H 0.01 0.07 -0.32 -0.55 8.60 7.80 1fiuB1 GLU 248 HA -0.03 0.10 0.43 -0.75 4.29 4.03 1fiuB1 GLU 248 HB2 -0.13 0.08 0.06 -0.04 2.09 2.06 1fiuB1 GLU 248 HB3 -0.11 0.04 0.01 -0.04 1.99 1.89 1fiuB1 GLU 248 HG2 -0.14 0.12 -0.07 -0.04 2.34 2.21 1fiuB1 GLU 248 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 1fiuB1 LEU 249 H -0.08 0.45 -0.12 -0.55 8.37 8.07 1fiuB1 LEU 249 HA -0.13 0.03 0.45 -0.75 4.35 3.95 1fiuB1 LEU 249 HB2 -0.21 0.02 0.07 -0.04 1.64 1.47 1fiuB1 LEU 249 HB3 -0.17 0.09 0.15 -0.04 1.64 1.68 1fiuB1 LEU 249 HG -0.43 -0.03 -0.28 -0.04 1.64 0.86 1fiuB1 LEU 249 HD13 -0.12 -0.02 0.07 -0.04 0.93 0.83 1fiuB1 LEU 249 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 1fiuB1 GLU 250 H -0.21 0.52 -0.17 -0.55 8.60 8.20 1fiuB1 GLU 250 HA -0.86 0.01 0.36 -0.75 4.29 3.04 1fiuB1 GLU 250 HB2 -0.24 0.05 0.10 -0.04 2.09 1.96 1fiuB1 GLU 250 HB3 -0.07 0.09 0.10 -0.04 1.99 2.07 1fiuB1 GLU 250 HG2 -0.28 -0.05 0.02 -0.04 2.34 1.98 1fiuB1 GLU 250 HG3 -0.30 -0.01 -0.00 -0.04 2.34 1.98 1fiuB1 GLN 251 H -0.09 0.47 -0.15 -0.55 8.47 8.15 1fiuB1 GLN 251 HA -0.06 0.02 0.41 -0.75 4.36 3.97 1fiuB1 GLN 251 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 1fiuB1 GLN 251 HB3 -0.06 0.06 0.16 -0.04 2.02 2.14 1fiuB1 GLN 251 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.17 1fiuB1 GLN 251 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1fiuB1 GLN 251 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 1fiuB1 GLN 251 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.57 1fiuB1 ILE 252 H -0.12 0.60 -0.09 -0.55 8.25 8.09 1fiuB1 ILE 252 HA -0.11 0.05 0.44 -0.75 4.18 3.80 1fiuB1 ILE 252 HB -0.10 0.02 0.03 -0.04 1.89 1.81 1fiuB1 ILE 252 HG12 -0.17 -0.06 -0.20 -0.04 1.49 1.03 1fiuB1 ILE 252 HG13 -0.12 0.00 0.07 -0.04 1.21 1.12 1fiuB1 ILE 252 HG23 -0.12 0.07 0.10 -0.04 0.93 0.95 1fiuB1 ILE 252 HD13 -0.08 -0.04 0.14 -0.04 0.88 0.87 1fiuB1 LEU 253 H -0.20 0.56 -0.23 -0.55 8.37 7.96 1fiuB1 LEU 253 HA -0.17 -0.05 0.42 -0.75 4.35 3.79 1fiuB1 LEU 253 HB2 -0.32 0.20 0.16 -0.04 1.64 1.64 1fiuB1 LEU 253 HB3 -0.14 -0.09 -0.01 -0.04 1.64 1.35 1fiuB1 LEU 253 HG -0.21 0.19 0.07 -0.04 1.64 1.65 1fiuB1 LEU 253 HD13 -0.42 -0.02 -0.11 -0.04 0.93 0.34 1fiuB1 LEU 253 HD23 0.02 -0.05 -0.01 -0.04 0.89 0.82 1fiuB1 GLN 254 H -0.13 0.45 -0.30 -0.55 8.47 7.95 1fiuB1 GLN 254 HA -0.04 0.01 0.52 -0.75 4.36 4.10 1fiuB1 GLN 254 HB2 -0.05 0.15 0.19 -0.04 2.15 2.39 1fiuB1 GLN 254 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 1fiuB1 GLN 254 HG2 0.03 -0.07 0.00 -0.04 2.40 2.31 1fiuB1 GLN 254 HG3 -0.06 0.24 0.08 -0.04 2.39 2.61 1fiuB1 GLN 254 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 1fiuB1 GLN 254 HE22 0.10 -0.03 -0.03 -0.04 7.69 7.70 1fiuB1 SER 255 H -0.10 0.53 0.02 -0.55 8.46 8.36 1fiuB1 SER 255 HA -0.06 0.05 0.40 -0.75 4.49 4.12 1fiuB1 SER 255 HB2 -0.10 0.03 0.13 -0.04 3.95 3.97 1fiuB1 SER 255 HB3 -0.07 -0.03 0.06 -0.04 3.93 3.85 1fiuB1 LEU 256 H -0.22 0.37 -0.37 -0.55 8.37 7.61 1fiuB1 LEU 256 HA -0.20 0.16 0.71 -0.75 4.35 4.26 1fiuB1 LEU 256 HB2 -0.88 -0.04 0.03 -0.04 1.64 0.71 1fiuB1 LEU 256 HB3 -0.96 -0.08 0.09 -0.04 1.64 0.65 1fiuB1 LEU 256 HG -0.26 0.19 0.01 -0.04 1.64 1.53 1fiuB1 LEU 256 HD13 -0.36 -0.03 -0.14 -0.04 0.93 0.36 1fiuB1 LEU 256 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.64 1fiuB1 ASN 257 H -0.11 0.35 -0.49 -0.55 8.53 7.73 1fiuB1 ASN 257 HA -0.00 0.08 0.31 -0.75 4.76 4.38 1fiuB1 ASN 257 HB2 0.02 0.12 -0.09 -0.04 2.88 2.89 1fiuB1 ASN 257 HB3 0.03 -0.11 0.21 -0.04 2.79 2.87 1fiuB1 ASN 257 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 1fiuB1 ASN 257 HD22 -0.02 -0.01 -0.20 -0.04 7.74 7.48 1fiuB1 TYR 258 H 0.01 0.40 -0.16 -0.55 8.29 7.98 1fiuB1 TYR 258 HA -0.01 0.11 0.65 -0.75 4.56 4.56 1fiuB1 TYR 258 HB2 -0.03 0.08 0.20 -0.04 3.06 3.26 1fiuB1 TYR 258 HB3 -0.01 -0.21 0.12 -0.04 2.98 2.84 1fiuB1 TYR 258 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.05 1fiuB1 TYR 258 HE2 0.00 0.05 0.05 -0.04 6.85 6.90 1fiuB1 GLU 259 H 0.10 0.44 0.08 -0.55 8.60 8.67 1fiuB1 GLU 259 HA 0.07 0.10 0.30 -0.75 4.29 4.01 1fiuB1 GLU 259 HB2 0.05 0.15 0.10 -0.04 2.09 2.35 1fiuB1 GLU 259 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 1fiuB1 GLU 259 HG2 0.04 -0.03 -0.19 -0.04 2.34 2.12 1fiuB1 GLU 259 HG3 0.05 0.02 0.02 -0.04 2.34 2.38 1fiuB1 ASP 260 H 0.03 0.15 -0.01 -0.55 8.40 8.02 1fiuB1 ASP 260 HA 0.03 0.15 0.49 -0.75 4.63 4.55 1fiuB1 ASP 260 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.69 1fiuB1 ASP 260 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1fiuB1 ALA 261 H 0.04 0.10 -0.20 -0.55 8.40 7.79 1fiuB1 ALA 261 HA 0.04 0.02 0.40 -0.75 4.34 4.04 1fiuB1 ALA 261 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1fiuB1 LEU 262 H 0.08 0.40 -0.29 -0.55 8.37 8.01 1fiuB1 LEU 262 HA -0.00 0.03 0.49 -0.75 4.35 4.11 1fiuB1 LEU 262 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 1fiuB1 LEU 262 HB3 0.16 0.02 -0.10 -0.04 1.64 1.68 1fiuB1 LEU 262 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 1fiuB1 LEU 262 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1fiuB1 LEU 262 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1fiuB1 ASP 263 H 0.10 0.51 -0.11 -0.55 8.40 8.35 1fiuB1 ASP 263 HA 0.18 0.04 0.39 -0.75 4.63 4.48 1fiuB1 ASP 263 HB2 0.06 0.13 0.24 -0.04 2.71 3.11 1fiuB1 ASP 263 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.70 1fiuB1 LEU 264 H 0.07 0.48 -0.16 -0.55 8.37 8.22 1fiuB1 LEU 264 HA 0.04 0.05 0.36 -0.75 4.35 4.05 1fiuB1 LEU 264 HB2 0.03 0.03 0.04 -0.04 1.64 1.69 1fiuB1 LEU 264 HB3 0.04 0.00 0.05 -0.04 1.64 1.69 1fiuB1 LEU 264 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 1fiuB1 LEU 264 HD13 0.00 0.01 -0.00 -0.04 0.93 0.89 1fiuB1 LEU 264 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.60 1fiuB1 PHE 265 H 0.14 0.47 -0.27 -0.55 8.34 8.13 1fiuB1 PHE 265 HA -0.13 -0.02 0.38 -0.75 4.62 4.10 1fiuB1 PHE 265 HB2 -0.16 0.03 0.16 -0.04 3.15 3.13 1fiuB1 PHE 265 HB3 -0.30 0.19 0.23 -0.04 3.06 3.14 1fiuB1 PHE 265 HD2 -0.78 0.02 -0.09 -0.04 7.28 6.38 1fiuB1 PHE 265 HE2 -0.32 -0.02 -0.06 -0.04 7.38 6.94 1fiuB1 PHE 265 HZ -0.12 -0.01 -0.07 -0.04 7.32 7.08 1fiuB1 TYR 266 H 0.11 0.63 -0.07 -0.55 8.29 8.40 1fiuB1 TYR 266 HA -0.05 -0.03 0.46 -0.75 4.56 4.19 1fiuB1 TYR 266 HB2 0.08 0.14 0.14 -0.04 3.06 3.38 1fiuB1 TYR 266 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 1fiuB1 TYR 266 HD2 0.09 0.01 -0.01 -0.04 7.15 7.21 1fiuB1 TYR 266 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 1fiuB1 ILE 267 H 0.07 0.47 -0.26 -0.55 8.25 7.99 1fiuB1 ILE 267 HA 0.04 0.03 0.42 -0.75 4.18 3.91 1fiuB1 ILE 267 HB 0.01 0.09 0.17 -0.04 1.89 2.12 1fiuB1 ILE 267 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 1fiuB1 ILE 267 HG13 0.07 0.16 0.04 -0.04 1.21 1.43 1fiuB1 ILE 267 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1fiuB1 ILE 267 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 1fiuB1 MET 268 H -0.08 0.53 -0.15 -0.55 8.47 8.22 1fiuB1 MET 268 HA -0.08 0.10 0.35 -0.75 4.52 4.13 1fiuB1 MET 268 HB2 -0.21 0.10 0.11 -0.04 2.15 2.10 1fiuB1 MET 268 HB3 -0.14 -0.06 -0.13 -0.04 2.03 1.66 1fiuB1 MET 268 HG2 -0.06 0.01 -0.10 -0.04 2.63 2.44 1fiuB1 MET 268 HG3 -0.06 0.16 0.02 -0.04 2.56 2.64 1fiuB1 MET 268 HE3 -0.04 0.03 -0.13 -0.04 2.10 1.92 1fiuB1 VAL 269 H -0.27 0.51 -0.06 -0.55 8.24 7.87 1fiuB1 VAL 269 HA -0.20 0.19 0.60 -0.75 4.13 3.97 1fiuB1 VAL 269 HB -0.29 -0.03 0.12 -0.04 2.12 1.88 1fiuB1 VAL 269 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.79 1fiuB1 VAL 269 HG23 -0.88 0.03 -0.04 -0.04 0.95 0.01 1fiuB1 ASN 270 H 0.02 0.79 0.12 -0.55 8.53 8.91 1fiuB1 ASN 270 HA 0.02 0.03 0.52 -0.75 4.76 4.58 1fiuB1 ASN 270 HB2 0.05 0.12 0.11 -0.04 2.88 3.12 1fiuB1 ASN 270 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 1fiuB1 ASN 270 HD21 0.02 -0.08 0.01 -0.04 7.03 6.93 1fiuB1 ASN 270 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 1fiuB1 GLY 271 H -0.03 0.27 -0.55 -0.55 8.43 7.57 1fiuB1 GLY 271 HA2 -0.01 0.05 0.54 -0.51 4.01 4.08 1fiuB1 GLY 271 HA3 -0.02 0.08 0.33 -0.51 4.01 3.88 1fiuB1 LYS 272 H -0.04 0.30 -0.63 -0.55 8.42 7.49 1fiuB1 LYS 272 HA -0.06 0.00 0.31 -0.75 4.32 3.82 1fiuB1 LYS 272 HB2 -0.02 0.12 -0.05 -0.04 1.87 1.88 1fiuB1 LYS 272 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.85 1fiuB1 LYS 272 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.44 1fiuB1 LYS 272 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.23 1fiuB1 LYS 272 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1fiuB1 LYS 272 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1fiuB1 LYS 272 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1fiuB1 LYS 272 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 1fiuB1 ARG 273 H -0.09 0.60 0.02 -0.55 8.46 8.43 1fiuB1 ARG 273 HA -0.08 0.28 0.98 -0.75 4.34 4.77 1fiuB1 ARG 273 HB2 -0.08 -0.15 -0.01 -0.04 1.90 1.62 1fiuB1 ARG 273 HB3 -0.06 0.13 0.05 -0.04 1.80 1.88 1fiuB1 ARG 273 HG2 -0.05 0.02 -0.15 -0.04 1.67 1.45 1fiuB1 ARG 273 HG3 -0.04 -0.15 -0.04 -0.04 1.67 1.41 1fiuB1 ARG 273 HD2 -0.04 0.16 -0.48 -0.04 3.22 2.81 1fiuB1 ARG 273 HD3 -0.03 -0.07 -0.05 -0.04 3.22 3.03 1fiuB1 LEU 274 H -0.16 0.28 0.07 -0.55 8.37 8.02 1fiuB1 LEU 274 HA -0.21 0.35 0.90 -0.75 4.35 4.63 1fiuB1 LEU 274 HB2 -0.15 0.01 -0.32 -0.04 1.64 1.15 1fiuB1 LEU 274 HB3 -0.26 -0.06 -0.20 -0.04 1.64 1.08 1fiuB1 LEU 274 HG -0.17 0.01 -0.22 -0.04 1.64 1.21 1fiuB1 LEU 274 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 1fiuB1 LEU 274 HD23 -0.27 -0.02 -0.11 -0.04 0.89 0.44 1fiuB1 LYS 275 H -0.32 0.61 0.36 -0.55 8.42 8.51 1fiuB1 LYS 275 HA -0.10 0.17 0.77 -0.75 4.32 4.41 1fiuB1 LYS 275 HB2 -0.40 0.06 -0.05 -0.04 1.87 1.44 1fiuB1 LYS 275 HB3 -0.00 -0.17 0.17 -0.04 1.79 1.74 1fiuB1 LYS 275 HG2 -0.09 0.08 -0.08 -0.04 1.46 1.34 1fiuB1 LYS 275 HG3 -0.27 -0.00 -0.48 -0.04 1.46 0.67 1fiuB1 LYS 275 HD2 -0.06 0.01 -0.16 -0.04 1.69 1.44 1fiuB1 LYS 275 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.57 1fiuB1 LYS 275 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1fiuB1 LYS 275 HE3 -0.07 0.09 -0.13 -0.04 2.99 2.84 1fiuB1 ASP 276 H 0.04 0.18 0.17 -0.55 8.40 8.24 1fiuB1 ASP 276 HA -0.03 0.16 0.86 -0.75 4.63 4.86 1fiuB1 ASP 276 HB2 -0.23 0.05 0.10 -0.04 2.71 2.59 1fiuB1 ASP 276 HB3 -0.03 0.02 0.08 -0.04 2.70 2.73 1fiuB1 ILE 277 H -0.09 0.38 0.21 -0.55 8.25 8.21 1fiuB1 ILE 277 HA -0.06 0.09 0.30 -0.75 4.18 3.75 1fiuB1 ILE 277 HB -0.23 0.05 -0.02 -0.04 1.89 1.65 1fiuB1 ILE 277 HG12 -1.89 0.04 -0.04 -0.04 1.49 -0.44 1fiuB1 ILE 277 HG13 -1.29 -0.00 -0.16 -0.04 1.21 -0.28 1fiuB1 ILE 277 HG23 -0.44 0.00 0.04 -0.04 0.93 0.50 1fiuB1 ILE 277 HD13 -0.36 0.00 -0.04 -0.04 0.88 0.44 1fiuB1 SER 278 H -0.11 -0.01 -0.29 -0.55 8.46 7.50 1fiuB1 SER 278 HA 0.11 0.15 0.31 -0.75 4.49 4.30 1fiuB1 SER 278 HB2 0.12 0.04 0.02 -0.04 3.95 4.09 1fiuB1 SER 278 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1fiuB1 ASP 279 H 0.09 0.37 -0.47 -0.55 8.40 7.84 1fiuB1 ASP 279 HA 0.09 0.11 0.57 -0.75 4.63 4.64 1fiuB1 ASP 279 HB2 0.29 0.14 0.03 -0.04 2.71 3.13 1fiuB1 ASP 279 HB3 0.19 0.06 0.01 -0.04 2.70 2.92 1fiuB1 LEU 280 H -0.08 0.32 -0.29 -0.55 8.37 7.78 1fiuB1 LEU 280 HA -0.51 0.05 0.21 -0.75 4.35 3.35 1fiuB1 LEU 280 HB2 -0.83 -0.05 -0.00 -0.04 1.64 0.72 1fiuB1 LEU 280 HB3 -0.24 0.14 0.05 -0.04 1.64 1.55 1fiuB1 LEU 280 HG -0.41 0.02 -0.33 -0.04 1.64 0.88 1fiuB1 LEU 280 HD13 -0.81 -0.01 -0.13 -0.04 0.93 -0.06 1fiuB1 LEU 280 HD23 -0.33 -0.01 -0.15 -0.04 0.89 0.36 1fiuB1 PRO 281 HA -0.25 0.09 0.31 -0.51 4.44 4.08 1fiuB1 PRO 281 HB2 -0.53 0.03 -0.10 -0.04 2.28 1.63 1fiuB1 PRO 281 HB3 -0.31 0.04 -0.20 -0.04 2.02 1.50 1fiuB1 PRO 281 HG2 -0.83 0.01 -0.04 -0.04 2.03 1.13 1fiuB1 PRO 281 HG3 -0.60 0.03 -0.04 -0.04 2.03 1.38 1fiuB1 PRO 281 HD2 -0.23 0.24 -0.25 -0.04 3.68 3.39 1fiuB1 PRO 281 HD3 -0.07 0.19 0.04 -0.04 3.65 3.76 1fiuB1 LEU 282 H -0.08 0.17 -0.30 -0.55 8.37 7.61 1fiuB1 LEU 282 HA 0.07 0.12 0.42 -0.75 4.35 4.20 1fiuB1 LEU 282 HB2 0.08 0.04 0.05 -0.04 1.64 1.76 1fiuB1 LEU 282 HB3 0.08 0.02 -0.08 -0.04 1.64 1.62 1fiuB1 LEU 282 HG 0.36 -0.04 -0.05 -0.04 1.64 1.87 1fiuB1 LEU 282 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.05 1fiuB1 LEU 282 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1fiuB1 ASP 283 H -0.05 0.42 -0.21 -0.55 8.40 8.01 1fiuB1 ASP 283 HA 0.04 0.04 0.44 -0.75 4.63 4.40 1fiuB1 ASP 283 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 1fiuB1 ASP 283 HB3 0.06 -0.03 -0.05 -0.04 2.70 2.64 1fiuB1 LEU 284 H -0.23 0.42 -0.42 -0.55 8.37 7.59 1fiuB1 LEU 284 HA -0.95 0.04 0.45 -0.75 4.35 3.14 1fiuB1 LEU 284 HB2 -0.57 0.18 0.02 -0.04 1.64 1.23 1fiuB1 LEU 284 HB3 -0.80 -0.05 0.04 -0.04 1.64 0.78 1fiuB1 LEU 284 HG -0.49 0.18 -0.10 -0.04 1.64 1.19 1fiuB1 LEU 284 HD13 -0.57 -0.04 -0.16 -0.04 0.93 0.12 1fiuB1 LEU 284 HD23 -0.71 -0.02 -0.13 -0.04 0.89 -0.01 1fiuB1 ALA 285 H 0.02 0.37 -0.72 -0.55 8.40 7.53 1fiuB1 ALA 285 HA 0.17 0.18 0.77 -0.75 4.34 4.71 1fiuB1 ALA 285 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1fiuB1 VAL 286 H 0.14 0.27 -0.31 -0.55 8.24 7.79 1fiuB1 VAL 286 HA 0.08 0.07 0.19 -0.75 4.13 3.72 1fiuB1 VAL 286 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 1fiuB1 VAL 286 HG13 0.09 0.03 0.05 -0.04 0.97 1.10 1fiuB1 VAL 286 HG23 0.18 0.02 0.01 -0.04 0.95 1.12