============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 12 0.840 10.455 -2.030 26.223 -99.200 -91.000 HIS 13 0.900 11.239 -7.140 33.369 -99.200 -91.000 HIS 18 0.900 -2.252 2.734 33.743 -99.200 -91.000 PHE 25 1.000 -9.286 17.475 36.550 -99.200 -91.000 TYR 27 0.840 1.598 20.158 30.279 -99.200 -91.000 PHE 42 1.000 -5.289 10.794 31.553 -99.200 -91.000 PHE 48 1.000 -0.855 7.615 34.123 -99.200 -91.000 HIS 57 0.900 15.510 8.803 30.824 -99.200 -91.000 TYR 76 0.840 -4.730 20.880 29.858 -99.200 -91.000 TRP 88 1.040 9.762 2.458 31.219 -99.200 -91.000 TRP6 88 1.020 10.240 4.282 29.808 -99.200 -91.000 HIS 94 0.900 2.492 3.281 37.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fgbG1 THR 1 HA 0.01 -0.05 0.20 -0.75 4.39 3.80 1fgbG1 THR 1 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 1fgbG1 THR 1 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1fgbG1 PRO 2 HA 0.00 -0.03 0.25 -0.51 4.44 4.14 1fgbG1 PRO 2 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1fgbG1 PRO 2 HB3 0.01 -0.02 -0.13 -0.04 2.02 1.85 1fgbG1 PRO 2 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1fgbG1 PRO 2 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1fgbG1 PRO 2 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 1fgbG1 PRO 2 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 1fgbG1 GLN 3 H 0.00 -0.03 0.16 -0.55 8.47 8.06 1fgbG1 GLN 3 HA 0.00 0.30 0.95 -0.75 4.36 4.85 1fgbG1 GLN 3 HB2 -0.00 0.10 0.01 -0.04 2.15 2.21 1fgbG1 GLN 3 HB3 -0.00 -0.10 -0.12 -0.04 2.02 1.76 1fgbG1 GLN 3 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 1fgbG1 GLN 3 HG3 -0.00 -0.02 0.22 -0.04 2.39 2.55 1fgbG1 GLN 3 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1fgbG1 GLN 3 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.63 1fgbG1 ASN 4 H 0.00 0.17 0.15 -0.55 8.53 8.30 1fgbG1 ASN 4 HA -0.01 0.18 0.31 -0.75 4.76 4.48 1fgbG1 ASN 4 HB2 -0.01 -0.12 0.18 -0.04 2.88 2.89 1fgbG1 ASN 4 HB3 -0.01 0.34 0.23 -0.04 2.79 3.31 1fgbG1 ASN 4 HD21 -0.01 0.05 -0.09 -0.04 7.03 6.94 1fgbG1 ASN 4 HD22 -0.01 0.17 -0.11 -0.04 7.74 7.76 1fgbG1 ILE 5 H -0.01 0.23 0.09 -0.55 8.25 8.01 1fgbG1 ILE 5 HA -0.02 0.15 0.41 -0.75 4.18 3.96 1fgbG1 ILE 5 HB -0.03 0.08 -0.02 -0.04 1.89 1.88 1fgbG1 ILE 5 HG12 -0.05 -0.01 -0.26 -0.04 1.49 1.13 1fgbG1 ILE 5 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 1fgbG1 ILE 5 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1fgbG1 ILE 5 HD13 -0.07 0.03 -0.41 -0.04 0.88 0.38 1fgbG1 THR 6 H -0.02 0.12 -0.16 -0.55 8.28 7.68 1fgbG1 THR 6 HA -0.02 0.10 0.36 -0.75 4.39 4.08 1fgbG1 THR 6 HB -0.01 0.01 0.01 -0.04 4.32 4.28 1fgbG1 THR 6 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 1fgbG1 ASP 7 H -0.01 0.05 -0.36 -0.55 8.40 7.53 1fgbG1 ASP 7 HA -0.01 0.14 0.32 -0.75 4.63 4.33 1fgbG1 ASP 7 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 1fgbG1 ASP 7 HB3 -0.00 0.05 -0.09 -0.04 2.70 2.62 1fgbG1 LEU 8 H 0.01 0.23 -0.19 -0.55 8.37 7.88 1fgbG1 LEU 8 HA 0.05 0.12 0.57 -0.75 4.35 4.33 1fgbG1 LEU 8 HB2 0.03 -0.02 0.07 -0.04 1.64 1.69 1fgbG1 LEU 8 HB3 0.02 0.02 0.12 -0.04 1.64 1.77 1fgbG1 LEU 8 HG 0.19 0.01 -0.02 -0.04 1.64 1.78 1fgbG1 LEU 8 HD13 0.05 0.00 -0.03 -0.04 0.93 0.90 1fgbG1 LEU 8 HD23 0.03 0.00 -0.27 -0.04 0.89 0.62 1fgbG1 CYS 9 H 0.02 0.53 -0.06 -0.55 8.50 8.44 1fgbG1 CYS 9 HA 0.11 0.03 0.33 -0.75 4.58 4.30 1fgbG1 CYS 9 HB2 -0.02 0.06 0.07 -0.04 2.97 3.03 1fgbG1 CYS 9 HB3 -0.00 0.07 -0.02 -0.04 2.97 2.98 1fgbG1 ALA 10 H 0.02 0.16 -0.61 -0.55 8.40 7.42 1fgbG1 ALA 10 HA 0.02 0.03 0.21 -0.75 4.34 3.84 1fgbG1 ALA 10 HB3 -0.01 0.09 0.11 -0.04 1.41 1.56 1fgbG1 GLU 11 H -0.05 0.44 -0.60 -0.55 8.60 7.84 1fgbG1 GLU 11 HA -0.15 0.10 0.65 -0.75 4.29 4.13 1fgbG1 GLU 11 HB2 -0.77 -0.01 -0.00 -0.04 2.09 1.26 1fgbG1 GLU 11 HB3 -0.28 -0.07 0.15 -0.04 1.99 1.75 1fgbG1 GLU 11 HG2 -0.09 0.00 0.03 -0.04 2.34 2.25 1fgbG1 GLU 11 HG3 -0.07 0.17 0.21 -0.04 2.34 2.61 1fgbG1 TYR 12 H 0.03 0.56 -0.02 -0.55 8.29 8.31 1fgbG1 TYR 12 HA 0.14 0.14 0.90 -0.75 4.56 4.99 1fgbG1 TYR 12 HB2 0.07 0.08 -0.07 -0.04 3.06 3.09 1fgbG1 TYR 12 HB3 0.17 -0.15 -0.19 -0.04 2.98 2.78 1fgbG1 TYR 12 HD2 0.10 0.03 -0.00 -0.04 7.15 7.24 1fgbG1 TYR 12 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.83 1fgbG1 HIS 13 H 0.47 0.09 0.15 -0.55 8.41 8.57 1fgbG1 HIS 13 HA 0.08 0.29 0.42 -0.75 4.63 4.66 1fgbG1 HIS 13 HB2 0.04 0.03 0.08 -0.04 3.26 3.38 1fgbG1 HIS 13 HB3 0.04 0.03 -0.01 -0.04 3.20 3.23 1fgbG1 HIS 13 HD2 0.04 0.01 -0.04 -0.04 6.97 6.93 1fgbG1 HIS 13 HE1 0.06 0.00 0.01 -0.04 7.75 7.77 1fgbG1 ASN 14 H -0.11 0.04 -0.01 -0.55 8.53 7.90 1fgbG1 ASN 14 HA -0.19 0.20 0.77 -0.75 4.76 4.79 1fgbG1 ASN 14 HB2 -0.04 -0.09 0.22 -0.04 2.88 2.93 1fgbG1 ASN 14 HB3 -0.32 0.03 0.10 -0.04 2.79 2.56 1fgbG1 ASN 14 HD21 0.06 0.05 0.03 -0.04 7.03 7.13 1fgbG1 ASN 14 HD22 0.03 -0.03 0.09 -0.04 7.74 7.79 1fgbG1 THR 15 H 0.02 0.42 -0.46 -0.55 8.28 7.71 1fgbG1 THR 15 HA -0.04 0.34 0.86 -0.75 4.39 4.80 1fgbG1 THR 15 HB 0.15 -0.20 -0.49 -0.04 4.32 3.74 1fgbG1 THR 15 HG23 0.18 0.07 0.04 -0.04 1.22 1.46 1fgbG1 GLN 16 H -0.04 0.58 0.35 -0.55 8.47 8.82 1fgbG1 GLN 16 HA -0.02 0.10 0.57 -0.75 4.36 4.25 1fgbG1 GLN 16 HB2 0.02 0.08 -0.03 -0.04 2.15 2.18 1fgbG1 GLN 16 HB3 0.07 -0.05 -0.00 -0.04 2.02 2.00 1fgbG1 GLN 16 HG2 -0.10 0.06 0.09 -0.04 2.40 2.41 1fgbG1 GLN 16 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.40 1fgbG1 GLN 16 HE21 0.63 -0.01 -0.07 -0.04 6.97 7.49 1fgbG1 GLN 16 HE22 0.18 -0.02 -0.07 -0.04 7.69 7.74 1fgbG1 ILE 17 H -0.09 0.15 0.17 -0.55 8.25 7.93 1fgbG1 ILE 17 HA -0.09 0.26 1.06 -0.75 4.18 4.66 1fgbG1 ILE 17 HB -0.08 0.01 0.10 -0.04 1.89 1.89 1fgbG1 ILE 17 HG12 -0.05 -0.01 -0.14 -0.04 1.49 1.25 1fgbG1 ILE 17 HG13 -0.04 -0.02 -0.08 -0.04 1.21 1.03 1fgbG1 ILE 17 HG23 -0.07 -0.04 -0.17 -0.04 0.93 0.61 1fgbG1 ILE 17 HD13 -0.06 0.01 -0.32 -0.04 0.88 0.47 1fgbG1 HIS 18 H -0.05 1.13 0.50 -0.55 8.41 9.46 1fgbG1 HIS 18 HA -0.04 0.14 0.52 -0.75 4.63 4.50 1fgbG1 HIS 18 HB2 -0.20 -0.10 0.06 -0.04 3.26 2.98 1fgbG1 HIS 18 HB3 -0.10 0.02 -0.29 -0.04 3.20 2.78 1fgbG1 HIS 18 HD2 0.04 -0.04 -0.26 -0.04 6.97 6.67 1fgbG1 HIS 18 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70 1fgbG1 THR 19 H -0.03 0.28 0.10 -0.55 8.28 8.08 1fgbG1 THR 19 HA -0.06 0.13 1.03 -0.75 4.39 4.74 1fgbG1 THR 19 HB -0.03 0.02 0.03 -0.04 4.32 4.29 1fgbG1 THR 19 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.02 1fgbG1 LEU 20 H -0.09 0.59 0.28 -0.55 8.37 8.61 1fgbG1 LEU 20 HA -0.10 0.17 0.81 -0.75 4.35 4.48 1fgbG1 LEU 20 HB2 -0.25 0.01 -0.08 -0.04 1.64 1.27 1fgbG1 LEU 20 HB3 -0.32 -0.01 -0.14 -0.04 1.64 1.13 1fgbG1 LEU 20 HG -1.34 -0.01 -0.19 -0.04 1.64 0.05 1fgbG1 LEU 20 HD13 -0.35 0.01 -0.13 -0.04 0.93 0.41 1fgbG1 LEU 20 HD23 -0.26 -0.04 -0.50 -0.04 0.89 0.04 1fgbG1 ASN 21 H -0.04 0.15 0.37 -0.55 8.53 8.47 1fgbG1 ASN 21 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1fgbG1 ASN 21 HB2 -0.00 0.10 -0.34 -0.04 2.88 2.60 1fgbG1 ASN 21 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 1fgbG1 ASN 21 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.86 1fgbG1 ASN 21 HD22 -0.01 0.05 -0.22 -0.04 7.74 7.52 1fgbG1 ASP 22 H 0.06 0.39 0.04 -0.55 8.40 8.34 1fgbG1 ASP 22 HA 0.10 0.08 0.43 -0.75 4.63 4.48 1fgbG1 ASP 22 HB2 0.10 0.28 0.05 -0.04 2.71 3.09 1fgbG1 ASP 22 HB3 0.19 -0.12 -0.11 -0.04 2.70 2.62 1fgbG1 LYS 23 H 0.14 0.22 0.15 -0.55 8.42 8.37 1fgbG1 LYS 23 HA 0.14 -0.23 0.70 -0.75 4.32 4.17 1fgbG1 LYS 23 HB2 0.02 -0.10 -0.21 -0.04 1.87 1.53 1fgbG1 LYS 23 HB3 0.05 0.08 0.00 -0.04 1.79 1.88 1fgbG1 LYS 23 HG2 -0.02 0.20 -0.11 -0.04 1.46 1.48 1fgbG1 LYS 23 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.45 1fgbG1 LYS 23 HD2 0.03 0.01 0.04 -0.04 1.69 1.72 1fgbG1 LYS 23 HD3 0.08 -0.15 0.08 -0.04 1.68 1.64 1fgbG1 LYS 23 HE2 0.07 -0.11 -0.01 -0.04 2.99 2.90 1fgbG1 LYS 23 HE3 -0.01 0.28 -0.03 -0.04 2.99 3.19 1fgbG1 ILE 24 H 0.05 0.00 0.09 -0.55 8.25 7.85 1fgbG1 ILE 24 HA -0.80 0.02 0.46 -0.75 4.18 3.10 1fgbG1 ILE 24 HB 0.15 0.02 0.06 -0.04 1.89 2.08 1fgbG1 ILE 24 HG12 -0.26 0.01 0.00 -0.04 1.49 1.20 1fgbG1 ILE 24 HG13 0.07 -0.11 0.06 -0.04 1.21 1.20 1fgbG1 ILE 24 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1fgbG1 ILE 24 HD13 0.12 0.02 0.00 -0.04 0.88 0.98 1fgbG1 PHE 25 H -0.14 0.80 0.55 -0.55 8.34 8.99 1fgbG1 PHE 25 HA 0.04 0.16 0.79 -0.75 4.62 4.86 1fgbG1 PHE 25 HB2 0.01 -0.13 0.04 -0.04 3.15 3.03 1fgbG1 PHE 25 HB3 -0.05 -0.05 -0.44 -0.04 3.06 2.49 1fgbG1 PHE 25 HD2 0.01 -0.02 -0.23 -0.04 7.28 7.00 1fgbG1 PHE 25 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1fgbG1 PHE 25 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1fgbG1 SER 26 H 0.06 0.28 0.27 -0.55 8.46 8.53 1fgbG1 SER 26 HA -0.17 0.16 0.51 -0.75 4.49 4.23 1fgbG1 SER 26 HB2 -0.05 0.03 0.12 -0.04 3.95 4.02 1fgbG1 SER 26 HB3 0.20 0.07 -0.29 -0.04 3.93 3.88 1fgbG1 TYR 27 H -0.47 0.25 0.13 -0.55 8.29 7.64 1fgbG1 TYR 27 HA -0.20 0.29 1.03 -0.75 4.56 4.92 1fgbG1 TYR 27 HB2 -0.38 -0.01 -0.07 -0.04 3.06 2.57 1fgbG1 TYR 27 HB3 -0.91 0.00 0.06 -0.04 2.98 2.08 1fgbG1 TYR 27 HD2 -0.10 -0.01 -0.24 -0.04 7.15 6.76 1fgbG1 TYR 27 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.64 1fgbG1 THR 28 H -0.57 0.77 0.36 -0.55 8.28 8.30 1fgbG1 THR 28 HA -0.21 0.14 0.96 -0.75 4.39 4.53 1fgbG1 THR 28 HB -0.18 -0.03 0.13 -0.04 4.32 4.20 1fgbG1 THR 28 HG23 -0.10 0.00 -0.19 -0.04 1.22 0.89 1fgbG1 GLU 29 H -0.14 0.27 0.23 -0.55 8.60 8.41 1fgbG1 GLU 29 HA -0.16 0.26 0.98 -0.75 4.29 4.61 1fgbG1 GLU 29 HB2 0.11 -0.02 -0.04 -0.04 2.09 2.10 1fgbG1 GLU 29 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 1fgbG1 GLU 29 HG2 0.03 0.04 -0.16 -0.04 2.34 2.21 1fgbG1 GLU 29 HG3 0.08 0.01 -0.01 -0.04 2.34 2.38 1fgbG1 SER 30 H -0.04 0.66 0.40 -0.55 8.46 8.93 1fgbG1 SER 30 HA -0.02 0.12 0.90 -0.75 4.49 4.73 1fgbG1 SER 30 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 1fgbG1 SER 30 HB3 -0.03 0.13 0.15 -0.04 3.93 4.14 1fgbG1 LEU 31 H -0.00 0.15 0.09 -0.55 8.37 8.06 1fgbG1 LEU 31 HA 0.00 0.19 0.79 -0.75 4.35 4.58 1fgbG1 LEU 31 HB2 0.01 -0.00 0.15 -0.04 1.64 1.76 1fgbG1 LEU 31 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 1fgbG1 LEU 31 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 1fgbG1 LEU 31 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1fgbG1 LEU 31 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1fgbG1 ALA 32 H -0.00 0.08 -0.12 -0.55 8.40 7.81 1fgbG1 ALA 32 HA -0.00 0.06 0.49 -0.75 4.34 4.14 1fgbG1 ALA 32 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1fgbG1 GLY 33 H 0.00 0.13 0.15 -0.55 8.43 8.16 1fgbG1 GLY 33 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 1fgbG1 GLY 33 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1fgbG1 LYS 34 H 0.00 0.13 0.18 -0.55 8.42 8.18 1fgbG1 LYS 34 HA 0.00 0.00 0.30 -0.75 4.32 3.87 1fgbG1 LYS 34 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.97 1fgbG1 LYS 34 HB3 -0.00 -0.08 -0.21 -0.04 1.79 1.46 1fgbG1 LYS 34 HG2 -0.00 0.32 0.12 -0.04 1.46 1.86 1fgbG1 LYS 34 HG3 -0.00 -0.03 -0.20 -0.04 1.46 1.18 1fgbG1 LYS 34 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 1fgbG1 LYS 34 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1fgbG1 LYS 34 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.88 1fgbG1 LYS 34 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1fgbG1 ARG 35 H 0.00 0.28 -0.25 -0.55 8.46 7.93 1fgbG1 ARG 35 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1fgbG1 ARG 35 HB2 -0.00 0.02 -0.28 -0.04 1.90 1.60 1fgbG1 ARG 35 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 1fgbG1 ARG 35 HG2 -0.00 0.27 -0.64 -0.04 1.67 1.26 1fgbG1 ARG 35 HG3 -0.00 -0.04 -0.19 -0.04 1.67 1.40 1fgbG1 ARG 35 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1fgbG1 ARG 35 HD3 0.00 0.04 0.03 -0.04 3.22 3.24 1fgbG1 GLU 36 H 0.01 -0.02 -0.04 -0.55 8.60 8.01 1fgbG1 GLU 36 HA 0.00 0.22 0.35 -0.75 4.29 4.11 1fgbG1 GLU 36 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 1fgbG1 GLU 36 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1fgbG1 GLU 36 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1fgbG1 GLU 36 HG3 0.01 0.03 -0.27 -0.04 2.34 2.06 1fgbG1 MET 37 H -0.01 0.39 0.46 -0.55 8.47 8.76 1fgbG1 MET 37 HA 0.01 0.07 0.53 -0.75 4.52 4.38 1fgbG1 MET 37 HB2 0.02 0.26 0.14 -0.04 2.15 2.52 1fgbG1 MET 37 HB3 0.01 -0.05 -0.56 -0.04 2.03 1.39 1fgbG1 MET 37 HG2 -0.02 -0.05 -0.21 -0.04 2.63 2.30 1fgbG1 MET 37 HG3 -0.02 -0.01 -0.36 -0.04 2.56 2.12 1fgbG1 MET 37 HE3 -0.02 0.00 -0.06 -0.04 2.10 1.99 1fgbG1 ALA 38 H -0.01 0.33 0.29 -0.55 8.40 8.47 1fgbG1 ALA 38 HA -0.18 0.32 1.11 -0.75 4.34 4.84 1fgbG1 ALA 38 HB3 -0.17 -0.02 0.02 -0.04 1.41 1.20 1fgbG1 ILE 39 H -0.30 0.97 0.48 -0.55 8.25 8.84 1fgbG1 ILE 39 HA -0.03 0.32 1.08 -0.75 4.18 4.79 1fgbG1 ILE 39 HB -0.10 -0.07 0.03 -0.04 1.89 1.71 1fgbG1 ILE 39 HG12 -0.02 0.04 -0.14 -0.04 1.49 1.33 1fgbG1 ILE 39 HG13 -0.06 -0.13 -0.72 -0.04 1.21 0.26 1fgbG1 ILE 39 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.75 1fgbG1 ILE 39 HD13 -0.04 -0.00 -0.14 -0.04 0.88 0.66 1fgbG1 ILE 40 H 0.05 0.72 0.38 -0.55 8.25 8.85 1fgbG1 ILE 40 HA -0.05 0.39 1.00 -0.75 4.18 4.76 1fgbG1 ILE 40 HB -0.02 -0.01 0.16 -0.04 1.89 1.98 1fgbG1 ILE 40 HG12 0.16 0.02 -0.07 -0.04 1.49 1.56 1fgbG1 ILE 40 HG13 0.32 -0.03 0.01 -0.04 1.21 1.47 1fgbG1 ILE 40 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 1fgbG1 ILE 40 HD13 0.22 -0.02 -0.11 -0.04 0.88 0.93 1fgbG1 THR 41 H -0.07 0.45 0.36 -0.55 8.28 8.48 1fgbG1 THR 41 HA 0.06 0.49 0.85 -0.75 4.39 5.04 1fgbG1 THR 41 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1fgbG1 THR 41 HG23 0.13 -0.00 -0.24 -0.04 1.22 1.07 1fgbG1 PHE 42 H 0.20 0.65 0.26 -0.55 8.34 8.88 1fgbG1 PHE 42 HA 0.16 0.13 0.85 -0.75 4.62 5.01 1fgbG1 PHE 42 HB2 0.08 -0.05 0.10 -0.04 3.15 3.23 1fgbG1 PHE 42 HB3 0.08 0.01 0.11 -0.04 3.06 3.23 1fgbG1 PHE 42 HD2 0.20 0.12 -0.23 -0.04 7.28 7.33 1fgbG1 PHE 42 HE2 0.14 0.08 -0.28 -0.04 7.38 7.27 1fgbG1 PHE 42 HZ 0.03 -0.02 -0.13 -0.04 7.32 7.17 1fgbG1 LYS 43 H 0.20 0.28 0.16 -0.55 8.42 8.51 1fgbG1 LYS 43 HA -0.43 0.16 0.52 -0.75 4.32 3.82 1fgbG1 LYS 43 HB2 -0.03 0.05 0.17 -0.04 1.87 2.02 1fgbG1 LYS 43 HB3 0.05 0.06 0.14 -0.04 1.79 2.00 1fgbG1 LYS 43 HG2 0.19 -0.03 0.13 -0.04 1.46 1.71 1fgbG1 LYS 43 HG3 0.10 0.03 0.02 -0.04 1.46 1.56 1fgbG1 LYS 43 HD2 0.13 0.01 0.04 -0.04 1.69 1.83 1fgbG1 LYS 43 HD3 0.29 0.01 0.06 -0.04 1.68 2.00 1fgbG1 LYS 43 HE2 0.14 0.00 0.05 -0.04 2.99 3.14 1fgbG1 LYS 43 HE3 0.17 0.03 0.04 -0.04 2.99 3.19 1fgbG1 ASN 44 H 0.11 0.00 -0.37 -0.55 8.53 7.73 1fgbG1 ASN 44 HA -0.01 0.17 0.48 -0.75 4.76 4.65 1fgbG1 ASN 44 HB2 0.01 0.07 0.11 -0.04 2.88 3.03 1fgbG1 ASN 44 HB3 0.04 0.04 0.05 -0.04 2.79 2.88 1fgbG1 ASN 44 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 1fgbG1 ASN 44 HD22 0.01 0.09 0.00 -0.04 7.74 7.80 1fgbG1 GLY 45 H -0.04 0.24 -0.69 -0.55 8.43 7.39 1fgbG1 GLY 45 HA2 -0.12 0.07 0.23 -0.51 4.01 3.68 1fgbG1 GLY 45 HA3 -0.09 0.10 0.31 -0.51 4.01 3.82 1fgbG1 ALA 46 H 0.05 -0.13 -0.33 -0.55 8.40 7.43 1fgbG1 ALA 46 HA -0.25 0.10 0.53 -0.75 4.34 3.97 1fgbG1 ALA 46 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 1fgbG1 THR 47 H -0.53 0.18 0.25 -0.55 8.28 7.64 1fgbG1 THR 47 HA -0.14 0.34 1.28 -0.75 4.39 5.12 1fgbG1 THR 47 HB -0.22 -0.06 0.16 -0.04 4.32 4.16 1fgbG1 THR 47 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1fgbG1 PHE 48 H 0.08 0.89 0.42 -0.55 8.34 9.18 1fgbG1 PHE 48 HA 0.04 0.24 0.88 -0.75 4.62 5.03 1fgbG1 PHE 48 HB2 0.10 -0.10 -0.09 -0.04 3.15 3.02 1fgbG1 PHE 48 HB3 0.06 0.04 -0.03 -0.04 3.06 3.09 1fgbG1 PHE 48 HD2 0.16 0.04 -0.22 -0.04 7.28 7.22 1fgbG1 PHE 48 HE2 -0.36 -0.03 -0.20 -0.04 7.38 6.74 1fgbG1 PHE 48 HZ -0.82 -0.01 -0.16 -0.04 7.32 6.30 1fgbG1 GLN 49 H 0.23 0.68 0.23 -0.55 8.47 9.06 1fgbG1 GLN 49 HA 0.08 0.31 0.97 -0.75 4.36 4.95 1fgbG1 GLN 49 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 1fgbG1 GLN 49 HB3 0.07 -0.06 -0.14 -0.04 2.02 1.85 1fgbG1 GLN 49 HG2 0.14 0.19 -0.36 -0.04 2.40 2.33 1fgbG1 GLN 49 HG3 0.13 -0.15 -0.42 -0.04 2.39 1.91 1fgbG1 GLN 49 HE21 0.06 -0.08 -0.20 -0.04 6.97 6.71 1fgbG1 GLN 49 HE22 0.09 0.83 -0.17 -0.04 7.69 8.40 1fgbG1 VAL 50 H 0.06 0.56 0.29 -0.55 8.24 8.60 1fgbG1 VAL 50 HA 0.11 0.09 0.85 -0.75 4.13 4.43 1fgbG1 VAL 50 HB 0.05 -0.06 0.20 -0.04 2.12 2.27 1fgbG1 VAL 50 HG13 0.05 0.07 -0.01 -0.04 0.97 1.04 1fgbG1 VAL 50 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.92 1fgbG1 GLU 51 H 0.15 0.13 -0.01 -0.55 8.60 8.32 1fgbG1 GLU 51 HA 0.09 0.05 0.50 -0.75 4.29 4.18 1fgbG1 GLU 51 HB2 0.19 -0.04 -0.12 -0.04 2.09 2.08 1fgbG1 GLU 51 HB3 0.18 0.14 -0.00 -0.04 1.99 2.26 1fgbG1 GLU 51 HG2 0.11 0.02 -0.02 -0.04 2.34 2.40 1fgbG1 GLU 51 HG3 0.19 -0.05 -0.04 -0.04 2.34 2.41 1fgbG1 VAL 52 H 0.07 0.05 0.11 -0.55 8.24 7.93 1fgbG1 VAL 52 HA 0.04 0.28 0.50 -0.75 4.13 4.20 1fgbG1 VAL 52 HB 0.04 -0.08 0.10 -0.04 2.12 2.15 1fgbG1 VAL 52 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 1fgbG1 VAL 52 HG23 0.02 0.07 -0.21 -0.04 0.95 0.80 1fgbG1 PRO 53 HA 0.25 0.04 0.45 -0.51 4.44 4.67 1fgbG1 PRO 53 HB2 0.05 -0.01 0.21 -0.04 2.28 2.48 1fgbG1 PRO 53 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 1fgbG1 PRO 53 HG2 0.01 0.00 0.10 -0.04 2.03 2.11 1fgbG1 PRO 53 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1fgbG1 PRO 53 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1fgbG1 PRO 53 HD3 0.03 0.30 0.30 -0.04 3.65 4.23 1fgbG1 GLY 54 H 0.40 0.19 0.11 -0.55 8.43 8.58 1fgbG1 GLY 54 HA2 0.00 0.14 0.13 -0.51 4.01 3.78 1fgbG1 GLY 54 HA3 -0.07 0.00 0.22 -0.51 4.01 3.65 1fgbG1 SER 55 H -0.09 0.16 0.14 -0.55 8.46 8.12 1fgbG1 SER 55 HA -0.05 0.15 0.37 -0.75 4.49 4.20 1fgbG1 SER 55 HB2 -0.06 0.04 0.11 -0.04 3.95 4.00 1fgbG1 SER 55 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 1fgbG1 GLN 56 H -0.32 0.01 -0.38 -0.55 8.47 7.23 1fgbG1 GLN 56 HA -0.19 0.18 0.63 -0.75 4.36 4.22 1fgbG1 GLN 56 HB2 -0.30 0.02 0.13 -0.04 2.15 1.97 1fgbG1 GLN 56 HB3 -0.26 -0.03 0.04 -0.04 2.02 1.73 1fgbG1 GLN 56 HG2 -0.86 0.03 -0.17 -0.04 2.40 1.36 1fgbG1 GLN 56 HG3 -0.43 0.02 -0.01 -0.04 2.39 1.92 1fgbG1 GLN 56 HE21 -0.21 0.03 -0.01 -0.04 6.97 6.74 1fgbG1 GLN 56 HE22 -0.34 0.03 -0.06 -0.04 7.69 7.29 1fgbG1 HIS 57 H -0.15 0.33 -0.58 -0.55 8.41 7.46 1fgbG1 HIS 57 HA -0.09 0.13 0.89 -0.75 4.63 4.81 1fgbG1 HIS 57 HB2 -0.04 0.19 -0.10 -0.04 3.26 3.28 1fgbG1 HIS 57 HB3 -0.03 -0.06 -0.05 -0.04 3.20 3.02 1fgbG1 HIS 57 HD2 -0.20 0.10 -0.05 -0.04 6.97 6.77 1fgbG1 HIS 57 HE1 -0.06 0.16 -0.09 -0.04 7.75 7.71 1fgbG1 ILE 58 H 0.09 0.13 0.14 -0.55 8.25 8.06 1fgbG1 ILE 58 HA 0.03 0.22 0.72 -0.75 4.18 4.40 1fgbG1 ILE 58 HB 0.05 -0.20 0.06 -0.04 1.89 1.76 1fgbG1 ILE 58 HG12 0.03 0.11 -0.11 -0.04 1.49 1.48 1fgbG1 ILE 58 HG13 0.05 0.01 0.05 -0.04 1.21 1.27 1fgbG1 ILE 58 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 1fgbG1 ILE 58 HD13 0.06 0.02 0.01 -0.04 0.88 0.92 1fgbG1 ASP 59 H 0.03 0.24 0.12 -0.55 8.40 8.24 1fgbG1 ASP 59 HA 0.03 0.10 0.20 -0.75 4.63 4.21 1fgbG1 ASP 59 HB2 0.02 -0.01 0.19 -0.04 2.71 2.87 1fgbG1 ASP 59 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1fgbG1 SER 60 H 0.03 0.06 -0.32 -0.55 8.46 7.69 1fgbG1 SER 60 HA 0.02 0.07 0.23 -0.75 4.49 4.05 1fgbG1 SER 60 HB2 0.03 0.07 -0.06 -0.04 3.95 3.96 1fgbG1 SER 60 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1fgbG1 GLN 61 H 0.04 0.11 -0.15 -0.55 8.47 7.92 1fgbG1 GLN 61 HA 0.03 0.07 0.40 -0.75 4.36 4.10 1fgbG1 GLN 61 HB2 0.04 0.12 0.22 -0.04 2.15 2.49 1fgbG1 GLN 61 HB3 -0.05 0.04 -0.07 -0.04 2.02 1.91 1fgbG1 GLN 61 HG2 0.10 0.08 0.04 -0.04 2.40 2.58 1fgbG1 GLN 61 HG3 0.08 -0.04 0.05 -0.04 2.39 2.43 1fgbG1 GLN 61 HE21 0.04 0.08 0.05 -0.04 6.97 7.10 1fgbG1 GLN 61 HE22 0.26 0.04 0.03 -0.04 7.69 7.98 1fgbG1 LYS 62 H 0.01 0.41 -0.21 -0.55 8.42 8.07 1fgbG1 LYS 62 HA -0.05 0.04 0.35 -0.75 4.32 3.91 1fgbG1 LYS 62 HB2 0.01 0.19 0.16 -0.04 1.87 2.19 1fgbG1 LYS 62 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1fgbG1 LYS 62 HG2 0.03 0.01 -0.07 -0.04 1.46 1.39 1fgbG1 LYS 62 HG3 0.04 0.04 -0.21 -0.04 1.46 1.29 1fgbG1 LYS 62 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.58 1fgbG1 LYS 62 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1fgbG1 LYS 62 HE2 0.04 -0.05 -0.33 -0.04 2.99 2.61 1fgbG1 LYS 62 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1fgbG1 LYS 63 H 0.01 0.40 -0.19 -0.55 8.42 8.08 1fgbG1 LYS 63 HA 0.01 0.03 0.45 -0.75 4.32 4.06 1fgbG1 LYS 63 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1fgbG1 LYS 63 HB3 0.01 0.24 0.18 -0.04 1.79 2.18 1fgbG1 LYS 63 HG2 0.01 -0.08 -0.47 -0.04 1.46 0.88 1fgbG1 LYS 63 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1fgbG1 LYS 63 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1fgbG1 LYS 63 HD3 0.02 0.10 0.07 -0.04 1.68 1.82 1fgbG1 LYS 63 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1fgbG1 LYS 63 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.80 1fgbG1 ALA 64 H 0.01 0.39 -0.15 -0.55 8.40 8.11 1fgbG1 ALA 64 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1fgbG1 ALA 64 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1fgbG1 ILE 65 H -0.01 0.44 -0.44 -0.55 8.25 7.69 1fgbG1 ILE 65 HA -0.01 0.04 0.74 -0.75 4.18 4.20 1fgbG1 ILE 65 HB -0.03 0.16 0.24 -0.04 1.89 2.22 1fgbG1 ILE 65 HG12 -0.15 -0.03 0.01 -0.04 1.49 1.28 1fgbG1 ILE 65 HG13 -0.12 0.20 -0.06 -0.04 1.21 1.19 1fgbG1 ILE 65 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1fgbG1 ILE 65 HD13 -0.32 -0.03 -0.08 -0.04 0.88 0.41 1fgbG1 GLU 66 H 0.00 0.45 -0.02 -0.55 8.60 8.49 1fgbG1 GLU 66 HA 0.02 0.03 0.18 -0.75 4.29 3.77 1fgbG1 GLU 66 HB2 0.01 0.21 0.29 -0.04 2.09 2.57 1fgbG1 GLU 66 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 1fgbG1 GLU 66 HG2 0.01 0.28 0.18 -0.04 2.34 2.77 1fgbG1 GLU 66 HG3 0.01 -0.04 0.07 -0.04 2.34 2.33 1fgbG1 ARG 67 H 0.01 0.33 0.00 -0.55 8.46 8.25 1fgbG1 ARG 67 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1fgbG1 ARG 67 HB2 0.01 0.04 0.11 -0.04 1.90 2.01 1fgbG1 ARG 67 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 1fgbG1 ARG 67 HG2 0.01 0.03 -0.32 -0.04 1.67 1.35 1fgbG1 ARG 67 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 1fgbG1 ARG 67 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1fgbG1 ARG 67 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1fgbG1 MET 68 H 0.02 0.42 -0.42 -0.55 8.47 7.95 1fgbG1 MET 68 HA 0.03 -0.02 0.39 -0.75 4.52 4.15 1fgbG1 MET 68 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 1fgbG1 MET 68 HB3 0.04 0.18 0.08 -0.04 2.03 2.28 1fgbG1 MET 68 HG2 0.03 0.02 -0.07 -0.04 2.63 2.57 1fgbG1 MET 68 HG3 0.05 -0.05 -0.11 -0.04 2.56 2.41 1fgbG1 MET 68 HE3 -0.03 0.01 -0.16 -0.04 2.10 1.88 1fgbG1 LYS 69 H 0.04 0.45 -0.33 -0.55 8.42 8.02 1fgbG1 LYS 69 HA 0.13 -0.01 0.41 -0.75 4.32 4.10 1fgbG1 LYS 69 HB2 0.06 0.14 0.10 -0.04 1.87 2.13 1fgbG1 LYS 69 HB3 0.12 -0.05 0.03 -0.04 1.79 1.85 1fgbG1 LYS 69 HG2 0.08 -0.07 -0.04 -0.04 1.46 1.39 1fgbG1 LYS 69 HG3 0.05 0.15 -0.05 -0.04 1.46 1.57 1fgbG1 LYS 69 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.60 1fgbG1 LYS 69 HD3 0.03 -0.08 -0.06 -0.04 1.68 1.54 1fgbG1 LYS 69 HE2 0.03 0.04 -0.25 -0.04 2.99 2.77 1fgbG1 LYS 69 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.83 1fgbG1 ASP 70 H 0.04 0.44 -0.10 -0.55 8.40 8.22 1fgbG1 ASP 70 HA 0.01 0.01 0.34 -0.75 4.63 4.24 1fgbG1 ASP 70 HB2 0.01 0.10 0.16 -0.04 2.71 2.95 1fgbG1 ASP 70 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1fgbG1 THR 71 H 0.03 0.64 -0.09 -0.55 8.28 8.31 1fgbG1 THR 71 HA 0.01 0.01 0.43 -0.75 4.39 4.09 1fgbG1 THR 71 HB 0.03 0.08 0.12 -0.04 4.32 4.51 1fgbG1 THR 71 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 1fgbG1 LEU 72 H 0.07 0.63 -0.09 -0.55 8.37 8.43 1fgbG1 LEU 72 HA 0.09 -0.05 0.39 -0.75 4.35 4.03 1fgbG1 LEU 72 HB2 0.27 0.08 0.04 -0.04 1.64 1.99 1fgbG1 LEU 72 HB3 0.26 -0.06 -0.04 -0.04 1.64 1.75 1fgbG1 LEU 72 HG 0.09 0.43 0.07 -0.04 1.64 2.19 1fgbG1 LEU 72 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.86 1fgbG1 LEU 72 HD23 0.09 -0.05 -0.07 -0.04 0.89 0.81 1fgbG1 ARG 73 H -0.03 0.64 -0.18 -0.55 8.46 8.33 1fgbG1 ARG 73 HA -0.67 -0.00 0.51 -0.75 4.34 3.42 1fgbG1 ARG 73 HB2 -0.36 0.04 0.08 -0.04 1.90 1.62 1fgbG1 ARG 73 HB3 -0.13 0.13 0.13 -0.04 1.80 1.90 1fgbG1 ARG 73 HG2 -0.22 -0.04 -0.10 -0.04 1.67 1.26 1fgbG1 ARG 73 HG3 -0.31 -0.03 -0.02 -0.04 1.67 1.27 1fgbG1 ARG 73 HD2 -0.07 0.05 -0.04 -0.04 3.22 3.12 1fgbG1 ARG 73 HD3 -0.08 -0.02 -0.08 -0.04 3.22 3.00 1fgbG1 ILE 74 H -0.05 0.57 -0.11 -0.55 8.25 8.10 1fgbG1 ILE 74 HA -0.05 0.02 0.32 -0.75 4.18 3.72 1fgbG1 ILE 74 HB -0.03 0.10 0.14 -0.04 1.89 2.07 1fgbG1 ILE 74 HG12 -0.02 -0.02 0.00 -0.04 1.49 1.42 1fgbG1 ILE 74 HG13 -0.03 -0.00 -0.01 -0.04 1.21 1.14 1fgbG1 ILE 74 HG23 -0.01 0.04 0.05 -0.04 0.93 0.97 1fgbG1 ILE 74 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1fgbG1 ALA 75 H -0.01 0.63 -0.16 -0.55 8.40 8.32 1fgbG1 ALA 75 HA -0.01 0.03 0.20 -0.75 4.34 3.80 1fgbG1 ALA 75 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1fgbG1 TYR 76 H 0.05 0.56 -0.19 -0.55 8.29 8.16 1fgbG1 TYR 76 HA -0.04 -0.06 0.31 -0.75 4.56 4.01 1fgbG1 TYR 76 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 1fgbG1 TYR 76 HB3 -0.22 0.13 0.19 -0.04 2.98 3.04 1fgbG1 TYR 76 HD2 -0.08 -0.03 -0.17 -0.04 7.15 6.83 1fgbG1 TYR 76 HE2 -0.08 0.07 -0.24 -0.04 6.85 6.56 1fgbG1 LEU 77 H -0.06 0.57 0.01 -0.55 8.37 8.34 1fgbG1 LEU 77 HA -0.34 0.05 0.54 -0.75 4.35 3.85 1fgbG1 LEU 77 HB2 -0.06 0.16 0.09 -0.04 1.64 1.79 1fgbG1 LEU 77 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.46 1fgbG1 LEU 77 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 1fgbG1 LEU 77 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 1fgbG1 LEU 77 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1fgbG1 THR 78 H -0.12 0.30 -0.40 -0.55 8.28 7.52 1fgbG1 THR 78 HA -0.09 0.16 0.85 -0.75 4.39 4.55 1fgbG1 THR 78 HB -0.06 0.38 0.11 -0.04 4.32 4.71 1fgbG1 THR 78 HG23 -0.03 -0.04 -0.12 -0.04 1.22 0.98 1fgbG1 GLU 79 H -0.20 0.32 -0.30 -0.55 8.60 7.87 1fgbG1 GLU 79 HA -0.13 0.01 0.28 -0.75 4.29 3.70 1fgbG1 GLU 79 HB2 -0.07 0.11 0.21 -0.04 2.09 2.30 1fgbG1 GLU 79 HB3 -0.06 -0.09 0.15 -0.04 1.99 1.95 1fgbG1 GLU 79 HG2 -0.21 0.10 0.02 -0.04 2.34 2.20 1fgbG1 GLU 79 HG3 -0.15 0.04 -0.30 -0.04 2.34 1.90 1fgbG1 ALA 80 H -0.06 0.59 -0.00 -0.55 8.40 8.38 1fgbG1 ALA 80 HA -0.01 0.01 0.22 -0.75 4.34 3.80 1fgbG1 ALA 80 HB3 0.02 -0.18 0.11 -0.04 1.41 1.32 1fgbG1 LYS 81 H 0.06 -0.13 -0.11 -0.55 8.42 7.69 1fgbG1 LYS 81 HA 0.09 -0.10 -0.09 -0.75 4.32 3.47 1fgbG1 LYS 81 HB2 0.03 0.01 -0.02 -0.04 1.87 1.86 1fgbG1 LYS 81 HB3 0.02 0.32 0.53 -0.04 1.79 2.63 1fgbG1 LYS 81 HG2 0.03 -0.03 -0.31 -0.04 1.46 1.11 1fgbG1 LYS 81 HG3 0.05 -0.07 -0.38 -0.04 1.46 1.02 1fgbG1 LYS 81 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 1fgbG1 LYS 81 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1fgbG1 LYS 81 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1fgbG1 LYS 81 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 1fgbG1 VAL 82 H 0.15 0.46 0.20 -0.55 8.24 8.51 1fgbG1 VAL 82 HA 0.04 0.08 0.74 -0.75 4.13 4.24 1fgbG1 VAL 82 HB 0.24 0.08 0.14 -0.04 2.12 2.54 1fgbG1 VAL 82 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 1fgbG1 VAL 82 HG23 0.17 -0.03 0.01 -0.04 0.95 1.06 1fgbG1 GLU 83 H 0.00 0.46 0.36 -0.55 8.60 8.87 1fgbG1 GLU 83 HA -0.01 0.12 0.91 -0.75 4.29 4.55 1fgbG1 GLU 83 HB2 -0.01 0.08 0.08 -0.04 2.09 2.21 1fgbG1 GLU 83 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1fgbG1 GLU 83 HG2 -0.03 0.02 -0.55 -0.04 2.34 1.74 1fgbG1 GLU 83 HG3 -0.02 0.03 -0.11 -0.04 2.34 2.20 1fgbG1 LYS 84 H -0.04 0.22 0.28 -0.55 8.42 8.33 1fgbG1 LYS 84 HA -0.08 0.28 1.05 -0.75 4.32 4.82 1fgbG1 LYS 84 HB2 -0.04 -0.09 -0.02 -0.04 1.87 1.67 1fgbG1 LYS 84 HB3 -0.06 -0.00 -0.18 -0.04 1.79 1.51 1fgbG1 LYS 84 HG2 -0.05 -0.02 -0.21 -0.04 1.46 1.15 1fgbG1 LYS 84 HG3 -0.05 0.05 0.00 -0.04 1.46 1.42 1fgbG1 LYS 84 HD2 -0.03 0.07 -0.11 -0.04 1.69 1.58 1fgbG1 LYS 84 HD3 -0.03 -0.10 -0.22 -0.04 1.68 1.29 1fgbG1 LYS 84 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1fgbG1 LYS 84 HE3 -0.03 -0.06 -0.11 -0.04 2.99 2.75 1fgbG1 LEU 85 H -0.08 0.85 0.39 -0.55 8.37 8.99 1fgbG1 LEU 85 HA -0.14 0.19 0.96 -0.75 4.35 4.61 1fgbG1 LEU 85 HB2 -0.25 -0.07 -0.24 -0.04 1.64 1.04 1fgbG1 LEU 85 HB3 -0.25 -0.02 0.02 -0.04 1.64 1.34 1fgbG1 LEU 85 HG -0.44 0.02 -0.15 -0.04 1.64 1.04 1fgbG1 LEU 85 HD13 -0.15 0.03 -0.02 -0.04 0.93 0.74 1fgbG1 LEU 85 HD23 -0.88 -0.01 -0.18 -0.04 0.89 -0.22 1fgbG1 CYS 86 H -0.14 0.53 0.30 -0.55 8.50 8.65 1fgbG1 CYS 86 HA -0.10 0.19 0.79 -0.75 4.58 4.70 1fgbG1 CYS 86 HB2 -0.10 -0.04 0.02 -0.04 2.97 2.81 1fgbG1 CYS 86 HB3 -0.17 -0.04 0.16 -0.04 2.97 2.89 1fgbG1 VAL 87 H -0.13 0.61 0.32 -0.55 8.24 8.49 1fgbG1 VAL 87 HA -0.23 0.09 0.57 -0.75 4.13 3.80 1fgbG1 VAL 87 HB 0.18 0.13 -0.08 -0.04 2.12 2.31 1fgbG1 VAL 87 HG13 0.31 -0.04 -0.38 -0.04 0.97 0.83 1fgbG1 VAL 87 HG23 0.03 -0.02 -0.39 -0.04 0.95 0.54 1fgbG1 TRP 88 H -0.04 0.87 0.27 -0.55 7.97 8.53 1fgbG1 TRP 88 HA -0.05 0.22 0.89 -0.75 4.62 4.92 1fgbG1 TRP 88 HB2 -0.01 0.06 0.25 -0.04 3.23 3.49 1fgbG1 TRP 88 HB3 -0.04 -0.07 0.05 -0.04 3.23 3.13 1fgbG1 TRP 88 HD1 -0.08 0.23 0.14 -0.04 7.22 7.47 1fgbG1 TRP 88 HE1 -0.28 -0.03 -0.04 -0.04 10.20 9.81 1fgbG1 TRP 88 HE3 0.02 -0.01 -0.17 -0.04 7.59 7.38 1fgbG1 TRP 88 HZ2 -0.23 -0.02 -0.01 -0.04 7.44 7.14 1fgbG1 TRP 88 HZ3 -0.02 0.11 0.05 -0.04 7.13 7.23 1fgbG1 TRP 88 HH2 -0.06 -0.02 0.05 -0.04 7.19 7.12 1fgbG1 ASN 89 H 0.08 0.46 0.09 -0.55 8.53 8.62 1fgbG1 ASN 89 HA -0.43 0.14 0.54 -0.75 4.76 4.25 1fgbG1 ASN 89 HB2 -0.10 0.02 -0.00 -0.04 2.88 2.75 1fgbG1 ASN 89 HB3 -0.05 -0.01 -0.12 -0.04 2.79 2.56 1fgbG1 ASN 89 HD21 -0.03 0.13 -0.07 -0.04 7.03 7.02 1fgbG1 ASN 89 HD22 0.00 -0.01 -0.17 -0.04 7.74 7.52 1fgbG1 ASN 90 H 0.03 0.12 -0.04 -0.55 8.53 8.08 1fgbG1 ASN 90 HA -0.03 0.16 0.50 -0.75 4.76 4.64 1fgbG1 ASN 90 HB2 -0.02 0.02 0.18 -0.04 2.88 3.02 1fgbG1 ASN 90 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 1fgbG1 ASN 90 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.92 1fgbG1 ASN 90 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 1fgbG1 LYS 91 H -0.06 0.45 -0.63 -0.55 8.42 7.62 1fgbG1 LYS 91 HA 0.01 0.18 0.89 -0.75 4.32 4.65 1fgbG1 LYS 91 HB2 0.07 -0.05 -0.23 -0.04 1.87 1.61 1fgbG1 LYS 91 HB3 0.06 0.12 -0.35 -0.04 1.79 1.58 1fgbG1 LYS 91 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1fgbG1 LYS 91 HG3 0.00 -0.06 -0.23 -0.04 1.46 1.13 1fgbG1 LYS 91 HD2 0.08 0.00 -0.12 -0.04 1.69 1.61 1fgbG1 LYS 91 HD3 0.04 0.06 -0.10 -0.04 1.68 1.63 1fgbG1 LYS 91 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1fgbG1 LYS 91 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.88 1fgbG1 THR 92 H 0.04 0.28 0.03 -0.55 8.28 8.09 1fgbG1 THR 92 HA 0.15 -0.02 0.62 -0.75 4.39 4.39 1fgbG1 THR 92 HB 0.04 -0.01 0.02 -0.04 4.32 4.33 1fgbG1 THR 92 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1fgbG1 PRO 93 HA 0.05 0.05 0.39 -0.51 4.44 4.42 1fgbG1 PRO 93 HB2 0.04 0.05 -0.21 -0.04 2.28 2.13 1fgbG1 PRO 93 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.93 1fgbG1 PRO 93 HG2 0.06 -0.02 -0.08 -0.04 2.03 1.95 1fgbG1 PRO 93 HG3 0.02 0.04 -0.06 -0.04 2.03 1.98 1fgbG1 PRO 93 HD2 0.04 0.12 0.37 -0.04 3.68 4.17 1fgbG1 PRO 93 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 1fgbG1 HIS 94 H 0.21 0.13 0.21 -0.55 8.41 8.41 1fgbG1 HIS 94 HA 0.14 0.30 0.38 -0.75 4.63 4.70 1fgbG1 HIS 94 HB2 0.24 -0.01 0.15 -0.04 3.26 3.60 1fgbG1 HIS 94 HB3 0.27 -0.07 -0.09 -0.04 3.20 3.26 1fgbG1 HIS 94 HD2 0.32 -0.06 -0.12 -0.04 6.97 7.07 1fgbG1 HIS 94 HE1 0.05 -0.02 0.05 -0.04 7.75 7.78 1fgbG1 ALA 95 H 0.24 0.39 0.28 -0.55 8.40 8.76 1fgbG1 ALA 95 HA 0.23 0.37 0.94 -0.75 4.34 5.13 1fgbG1 ALA 95 HB3 0.33 0.01 0.05 -0.04 1.41 1.76 1fgbG1 ILE 96 H 0.14 0.56 0.34 -0.55 8.25 8.74 1fgbG1 ILE 96 HA -0.15 -0.01 0.53 -0.75 4.18 3.79 1fgbG1 ILE 96 HB 0.03 0.01 0.09 -0.04 1.89 1.98 1fgbG1 ILE 96 HG12 -0.14 -0.02 -0.06 -0.04 1.49 1.22 1fgbG1 ILE 96 HG13 0.09 0.05 0.10 -0.04 1.21 1.41 1fgbG1 ILE 96 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 1fgbG1 ILE 96 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.73 1fgbG1 ALA 97 H -0.39 0.27 0.41 -0.55 8.40 8.15 1fgbG1 ALA 97 HA -0.67 0.12 0.79 -0.75 4.34 3.83 1fgbG1 ALA 97 HB3 -1.37 0.02 -0.13 -0.04 1.41 -0.11 1fgbG1 ALA 98 H -0.26 0.40 0.35 -0.55 8.40 8.34 1fgbG1 ALA 98 HA -0.10 0.11 0.37 -0.75 4.34 3.97 1fgbG1 ALA 98 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1fgbG1 ILE 99 H -0.05 0.23 0.19 -0.55 8.25 8.07 1fgbG1 ILE 99 HA -0.07 0.30 1.01 -0.75 4.18 4.66 1fgbG1 ILE 99 HB -0.03 0.01 -0.03 -0.04 1.89 1.80 1fgbG1 ILE 99 HG12 -0.00 -0.03 -0.30 -0.04 1.49 1.11 1fgbG1 ILE 99 HG13 -0.02 -0.02 0.16 -0.04 1.21 1.29 1fgbG1 ILE 99 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1fgbG1 ILE 99 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 1fgbG1 SER 100 H -0.04 0.52 0.34 -0.55 8.46 8.74 1fgbG1 SER 100 HA -0.02 0.17 0.76 -0.75 4.49 4.66 1fgbG1 SER 100 HB2 -0.02 0.06 0.11 -0.04 3.95 4.07 1fgbG1 SER 100 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.76 1fgbG1 MET 101 H -0.00 0.31 0.13 -0.55 8.47 8.36 1fgbG1 MET 101 HA 0.01 0.05 0.93 -0.75 4.52 4.75 1fgbG1 MET 101 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 1fgbG1 MET 101 HB3 0.01 0.23 -0.04 -0.04 2.03 2.20 1fgbG1 MET 101 HG2 0.02 -0.00 -0.21 -0.04 2.63 2.39 1fgbG1 MET 101 HG3 0.01 -0.06 -0.22 -0.04 2.56 2.25 1fgbG1 MET 101 HE3 0.03 0.05 -0.25 -0.04 2.10 1.89 1fgbG1 ALA 102 H 0.00 0.22 0.10 -0.55 8.40 8.17 1fgbG1 ALA 102 HA 0.00 0.17 0.80 -0.75 4.34 4.56 1fgbG1 ALA 102 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1fgbG1 ASN 103 H 0.00 0.09 0.05 -0.55 8.53 8.12 1fgbG1 ASN 103 HA 0.00 0.10 0.18 -0.75 4.76 4.30 1fgbG1 ASN 103 HB2 0.00 0.02 -0.03 -0.04 2.88 2.83 1fgbG1 ASN 103 HB3 0.00 -0.00 0.07 -0.04 2.79 2.81 1fgbG1 ASN 103 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 1fgbG1 ASN 103 HD22 0.00 -0.08 0.06 -0.04 7.74 7.69