============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 18 1.000 -31.398 14.830 8.731 -99.200 -91.000 TYR 25 0.840 -16.972 6.272 7.576 -99.200 -91.000 PHE 33 1.000 -20.139 20.678 9.650 -99.200 -91.000 HIS 34 0.900 -16.377 20.818 19.621 -99.200 -91.000 TYR 40 0.840 -22.314 19.680 15.495 -99.200 -91.000 TYR 50 0.840 -43.055 6.088 13.440 -99.200 -91.000 PHE 54 1.000 -37.410 11.330 10.463 -99.200 -91.000 TYR 59 0.840 -32.293 5.475 -2.499 -99.200 -91.000 PHE 71 1.000 -29.701 17.332 3.916 -99.200 -91.000 PHE 76 1.000 -26.174 14.771 0.400 -99.200 -91.000 HIS 84 0.900 -10.877 15.335 5.909 -99.200 -91.000 HIS 87 0.900 -12.539 22.238 7.325 -99.200 -91.000 HIS 97 0.900 -18.338 32.625 6.853 -99.200 -91.000 TYR 100 0.840 -24.013 31.615 10.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2flsA1 MET 15 HA -0.12 0.03 0.22 -0.75 4.52 3.90 2flsA1 PRO 16 HA -0.64 0.07 0.40 -0.51 4.44 3.75 2flsA1 PRO 16 HB2 -0.45 0.07 -0.06 -0.04 2.28 1.80 2flsA1 PRO 16 HB3 -1.42 -0.01 -0.05 -0.04 2.02 0.50 2flsA1 PRO 16 HG2 -0.24 0.03 -0.05 -0.04 2.03 1.72 2flsA1 PRO 16 HG3 -0.35 0.04 0.02 -0.04 2.03 1.70 2flsA1 PRO 16 HD2 -0.19 0.10 0.15 -0.04 3.68 3.70 2flsA1 PRO 16 HD3 -0.19 0.19 0.15 -0.04 3.65 3.77 2flsA1 VAL 17 H -0.20 0.16 -0.19 -0.55 8.24 7.46 2flsA1 VAL 17 HA -0.16 0.08 0.39 -0.75 4.13 3.69 2flsA1 VAL 17 HB -0.12 -0.00 0.08 -0.04 2.12 2.03 2flsA1 VAL 17 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 2flsA1 VAL 17 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 2flsA1 ASN 18 H -0.10 0.21 -0.30 -0.55 8.53 7.80 2flsA1 ASN 18 HA -0.04 0.09 0.49 -0.75 4.76 4.54 2flsA1 ASN 18 HB2 -0.04 0.22 0.12 -0.04 2.88 3.13 2flsA1 ASN 18 HB3 -0.02 -0.00 0.00 -0.04 2.79 2.73 2flsA1 ASN 18 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 2flsA1 ASN 18 HD22 -0.04 0.10 0.04 -0.04 7.74 7.80 2flsA1 GLN 19 H -0.06 0.40 -0.06 -0.55 8.47 8.20 2flsA1 GLN 19 HA 0.05 0.05 0.39 -0.75 4.36 4.10 2flsA1 GLN 19 HB2 0.11 0.04 0.06 -0.04 2.15 2.31 2flsA1 GLN 19 HB3 0.23 -0.03 -0.01 -0.04 2.02 2.16 2flsA1 GLN 19 HG2 0.08 -0.00 -0.02 -0.04 2.40 2.42 2flsA1 GLN 19 HG3 0.02 0.17 0.00 -0.04 2.39 2.54 2flsA1 GLN 19 HE21 0.13 -0.08 -0.11 -0.04 6.97 6.87 2flsA1 GLN 19 HE22 0.01 0.21 -0.24 -0.04 7.69 7.63 2flsA1 ILE 20 H -0.04 0.57 -0.18 -0.55 8.25 8.04 2flsA1 ILE 20 HA 0.21 -0.00 0.51 -0.75 4.18 4.14 2flsA1 ILE 20 HB -0.13 0.09 0.12 -0.04 1.89 1.93 2flsA1 ILE 20 HG12 -0.17 -0.06 -0.01 -0.04 1.49 1.21 2flsA1 ILE 20 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 2flsA1 ILE 20 HG23 -0.29 0.00 -0.16 -0.04 0.93 0.44 2flsA1 ILE 20 HD13 -0.22 -0.04 -0.13 -0.04 0.88 0.46 2flsA1 GLN 21 H -0.05 0.45 -0.20 -0.55 8.47 8.13 2flsA1 GLN 21 HA -0.06 0.03 0.27 -0.75 4.36 3.84 2flsA1 GLN 21 HB2 -0.04 0.06 0.14 -0.04 2.15 2.26 2flsA1 GLN 21 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 2flsA1 GLN 21 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.31 2flsA1 GLN 21 HG3 -0.01 0.00 -0.16 -0.04 2.39 2.18 2flsA1 GLN 21 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2flsA1 GLN 21 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 2flsA1 GLU 22 H 0.00 0.65 -0.06 -0.55 8.60 8.65 2flsA1 GLU 22 HA 0.01 0.04 0.44 -0.75 4.29 4.02 2flsA1 THR 23 H 0.06 0.51 -0.28 -0.55 8.28 8.01 2flsA1 THR 23 HA 0.02 0.01 0.27 -0.75 4.39 3.93 2flsA1 THR 23 HB 0.14 0.07 0.12 -0.04 4.32 4.61 2flsA1 THR 23 HG23 -0.06 -0.03 -0.14 -0.04 1.22 0.94 2flsA1 ILE 24 H -0.01 0.55 -0.12 -0.55 8.25 8.11 2flsA1 ILE 24 HA -0.02 0.05 0.39 -0.75 4.18 3.85 2flsA1 ILE 24 HB -0.06 -0.10 -0.02 -0.04 1.89 1.67 2flsA1 ILE 24 HG12 -0.11 0.12 0.06 -0.04 1.49 1.52 2flsA1 ILE 24 HG13 -0.04 0.08 -0.19 -0.04 1.21 1.03 2flsA1 ILE 24 HG23 -0.46 0.02 -0.06 -0.04 0.93 0.38 2flsA1 ILE 24 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.48 2flsA1 SER 25 H -0.00 0.44 -0.25 -0.55 8.46 8.10 2flsA1 SER 25 HA 0.02 0.08 0.62 -0.75 4.49 4.46 2flsA1 SER 25 HB2 0.01 0.07 0.11 -0.04 3.95 4.09 2flsA1 SER 25 HB3 0.01 -0.07 0.03 -0.04 3.93 3.86 2flsA1 ASP 26 H 0.01 0.26 -0.37 -0.55 8.40 7.75 2flsA1 ASP 26 HA 0.02 0.11 0.51 -0.75 4.63 4.51 2flsA1 ASP 26 HB2 0.01 0.05 0.05 -0.04 2.71 2.77 2flsA1 ASP 26 HB3 0.01 -0.10 0.07 -0.04 2.70 2.64 2flsA1 ASN 27 H 0.01 0.31 -0.31 -0.55 8.53 7.99 2flsA1 ASN 27 HA 0.02 0.08 0.78 -0.75 4.76 4.88 2flsA1 ASN 27 HB2 -0.02 0.07 -0.08 -0.04 2.88 2.82 2flsA1 ASN 27 HB3 -0.01 -0.05 -0.09 -0.04 2.79 2.60 2flsA1 ASN 27 HD21 -0.02 -0.09 -0.11 -0.04 7.03 6.78 2flsA1 ASN 27 HD22 -0.02 0.41 0.01 -0.04 7.74 8.09 2flsA1 CYS 28 H 0.05 0.13 0.06 -0.55 8.50 8.19 2flsA1 CYS 28 HA 0.01 0.10 0.60 -0.75 4.58 4.53 2flsA1 CYS 28 HB2 0.13 0.06 0.12 -0.04 2.97 3.24 2flsA1 CYS 28 HB3 0.08 -0.01 0.18 -0.04 2.97 3.18 2flsA1 VAL 29 H -0.01 0.17 0.08 -0.55 8.24 7.93 2flsA1 VAL 29 HA -0.08 0.39 1.09 -0.75 4.13 4.77 2flsA1 VAL 29 HB -0.19 0.01 0.18 -0.04 2.12 2.08 2flsA1 VAL 29 HG13 -0.97 -0.01 -0.14 -0.04 0.97 -0.19 2flsA1 VAL 29 HG23 -0.16 -0.00 -0.08 -0.04 0.95 0.67 2flsA1 VAL 30 H 0.04 0.61 0.25 -0.55 8.24 8.59 2flsA1 VAL 30 HA -0.09 0.25 0.92 -0.75 4.13 4.45 2flsA1 VAL 30 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 2flsA1 VAL 30 HG13 -0.61 -0.03 -0.25 -0.04 0.97 0.03 2flsA1 VAL 30 HG23 -0.04 0.03 -0.37 -0.04 0.95 0.52 2flsA1 ILE 31 H -0.08 0.81 0.27 -0.55 8.25 8.70 2flsA1 ILE 31 HA 0.10 0.21 0.94 -0.75 4.18 4.67 2flsA1 ILE 31 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2flsA1 ILE 31 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 2flsA1 ILE 31 HG13 -0.15 0.01 -0.30 -0.04 1.21 0.73 2flsA1 ILE 31 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.71 2flsA1 ILE 31 HD13 -0.27 -0.00 -0.22 -0.04 0.88 0.34 2flsA1 PHE 32 H 0.38 0.74 0.25 -0.55 8.34 9.16 2flsA1 PHE 32 HA 0.08 0.13 0.95 -0.75 4.62 5.03 2flsA1 PHE 32 HB2 0.20 -0.00 0.27 -0.04 3.15 3.58 2flsA1 PHE 32 HB3 0.13 -0.03 0.07 -0.04 3.06 3.18 2flsA1 PHE 32 HD2 0.25 0.10 0.01 -0.04 7.28 7.60 2flsA1 PHE 32 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.16 2flsA1 PHE 32 HZ -0.06 0.07 -0.02 -0.04 7.32 7.27 2flsA1 SER 33 H 0.14 0.69 0.48 -0.55 8.46 9.22 2flsA1 SER 33 HA 0.12 0.06 0.70 -0.75 4.49 4.61 2flsA1 SER 33 HB2 0.07 0.06 -0.36 -0.04 3.95 3.68 2flsA1 SER 33 HB3 0.05 0.07 -0.11 -0.04 3.93 3.90 2flsA1 LYS 34 H 0.08 0.22 0.19 -0.55 8.42 8.35 2flsA1 LYS 34 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 2flsA1 LYS 34 HB2 0.06 0.02 0.07 -0.04 1.87 1.97 2flsA1 LYS 34 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2flsA1 LYS 34 HG2 0.05 -0.18 0.20 -0.04 1.46 1.49 2flsA1 LYS 34 HG3 0.07 0.06 -0.15 -0.04 1.46 1.40 2flsA1 LYS 34 HD2 0.05 0.01 -0.02 -0.04 1.69 1.70 2flsA1 LYS 34 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 2flsA1 LYS 34 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.90 2flsA1 LYS 34 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 2flsA1 THR 35 H 0.02 0.15 0.07 -0.55 8.28 7.98 2flsA1 THR 35 HA 0.02 0.11 0.06 -0.75 4.39 3.84 2flsA1 THR 35 HB 0.01 0.10 0.02 -0.04 4.32 4.41 2flsA1 THR 35 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 2flsA1 SER 36 H 0.02 0.01 -0.25 -0.55 8.46 7.70 2flsA1 SER 36 HA 0.01 0.27 0.83 -0.75 4.49 4.85 2flsA1 SER 36 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2flsA1 SER 36 HB3 0.01 0.04 -0.00 -0.04 3.93 3.93 2flsA1 CYS 37 H 0.04 0.45 -0.20 -0.55 8.50 8.24 2flsA1 CYS 37 HA 0.05 0.21 0.96 -0.75 4.58 5.05 2flsA1 CYS 37 HB2 0.08 0.03 0.04 -0.04 2.97 3.07 2flsA1 CYS 37 HB3 0.08 0.05 0.20 -0.04 2.97 3.26 2flsA1 SER 38 H -0.01 0.26 0.13 -0.55 8.46 8.30 2flsA1 SER 38 HA -0.06 0.13 0.43 -0.75 4.49 4.24 2flsA1 SER 38 HB2 -0.17 0.06 0.05 -0.04 3.95 3.85 2flsA1 SER 38 HB3 -0.09 0.09 0.09 -0.04 3.93 3.98 2flsA1 TYR 39 H 0.01 0.12 -0.06 -0.55 8.29 7.81 2flsA1 TYR 39 HA -0.01 0.12 0.54 -0.75 4.56 4.46 2flsA1 TYR 39 HB2 0.02 0.08 0.15 -0.04 3.06 3.27 2flsA1 TYR 39 HB3 0.02 -0.06 0.13 -0.04 2.98 3.03 2flsA1 TYR 39 HD2 0.00 -0.04 0.08 -0.04 7.15 7.16 2flsA1 TYR 39 HE2 -0.00 0.04 0.03 -0.04 6.85 6.88 2flsA1 CYS 40 H 0.11 0.12 -0.36 -0.55 8.50 7.82 2flsA1 CYS 40 HA 0.09 0.07 0.42 -0.75 4.58 4.41 2flsA1 CYS 40 HB2 0.06 0.21 0.15 -0.04 2.97 3.36 2flsA1 CYS 40 HB3 0.06 0.03 -0.02 -0.04 2.97 3.00 2flsA1 THR 41 H 0.02 0.44 -0.05 -0.55 8.28 8.13 2flsA1 THR 41 HA 0.01 0.05 0.45 -0.75 4.39 4.14 2flsA1 THR 41 HB -0.03 0.09 0.14 -0.04 4.32 4.49 2flsA1 THR 41 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 2flsA1 MET 42 H -0.02 0.46 -0.23 -0.55 8.47 8.13 2flsA1 MET 42 HA -0.03 0.05 0.42 -0.75 4.52 4.20 2flsA1 MET 42 HB2 -0.06 0.00 0.07 -0.04 2.15 2.12 2flsA1 MET 42 HB3 -0.07 0.12 0.15 -0.04 2.03 2.18 2flsA1 MET 42 HG2 -0.01 -0.09 0.01 -0.04 2.63 2.50 2flsA1 MET 42 HG3 0.03 0.12 -0.03 -0.04 2.56 2.64 2flsA1 MET 42 HE3 0.04 -0.01 -0.13 -0.04 2.10 1.97 2flsA1 ALA 43 H 0.03 0.35 -0.23 -0.55 8.40 8.00 2flsA1 ALA 43 HA -0.04 0.06 0.44 -0.75 4.34 4.04 2flsA1 ALA 43 HB3 0.08 -0.00 0.06 -0.04 1.41 1.50 2flsA1 LYS 44 H -0.02 0.59 -0.07 -0.55 8.42 8.37 2flsA1 LYS 44 HA -0.42 0.02 0.45 -0.75 4.32 3.61 2flsA1 LYS 44 HB2 0.01 0.13 0.18 -0.04 1.87 2.15 2flsA1 LYS 44 HB3 0.08 -0.01 -0.02 -0.04 1.79 1.79 2flsA1 LYS 44 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 2flsA1 LYS 44 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 2flsA1 LYS 44 HD2 0.05 0.00 -0.07 -0.04 1.69 1.63 2flsA1 LYS 44 HD3 0.12 0.00 -0.06 -0.04 1.68 1.71 2flsA1 LYS 44 HE2 0.08 -0.02 -0.12 -0.04 2.99 2.89 2flsA1 LYS 44 HE3 0.05 -0.06 -0.20 -0.04 2.99 2.74 2flsA1 LYS 45 H -0.01 0.55 -0.18 -0.55 8.42 8.22 2flsA1 LYS 45 HA 0.06 0.00 0.36 -0.75 4.32 3.99 2flsA1 LEU 46 H -0.07 0.43 -0.26 -0.55 8.37 7.93 2flsA1 LEU 46 HA -0.12 0.03 0.39 -0.75 4.35 3.89 2flsA1 LEU 46 HB2 -0.13 0.04 0.10 -0.04 1.64 1.62 2flsA1 LEU 46 HB3 -0.34 0.11 0.14 -0.04 1.64 1.52 2flsA1 LEU 46 HG -0.43 -0.01 -0.03 -0.04 1.64 1.13 2flsA1 LEU 46 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.66 2flsA1 LEU 46 HD23 -0.92 -0.00 -0.30 -0.04 0.89 -0.37 2flsA1 PHE 47 H -0.13 0.45 -0.10 -0.55 8.34 8.02 2flsA1 PHE 47 HA -0.07 0.02 0.47 -0.75 4.62 4.29 2flsA1 PHE 47 HB2 -0.45 0.04 0.11 -0.04 3.15 2.81 2flsA1 PHE 47 HB3 0.07 0.13 -0.06 -0.04 3.06 3.16 2flsA1 PHE 47 HD2 -0.15 0.06 -0.08 -0.04 7.28 7.07 2flsA1 PHE 47 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.13 2flsA1 PHE 47 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 2flsA1 HIS 48 H 0.26 0.64 -0.06 -0.55 8.41 8.71 2flsA1 HIS 48 HA 0.23 0.02 0.47 -0.75 4.63 4.59 2flsA1 HIS 48 HB2 0.27 -0.03 0.09 -0.04 3.26 3.55 2flsA1 HIS 48 HB3 0.10 0.08 0.15 -0.04 3.20 3.49 2flsA1 HIS 48 HD2 0.05 0.03 -0.14 -0.04 6.97 6.86 2flsA1 HIS 48 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 2flsA1 ASP 49 H 0.10 0.60 -0.19 -0.55 8.40 8.36 2flsA1 ASP 49 HA -0.02 0.02 0.43 -0.75 4.63 4.30 2flsA1 ASP 49 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 2flsA1 ASP 49 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 2flsA1 MET 50 H -0.02 0.33 -0.38 -0.55 8.47 7.85 2flsA1 MET 50 HA 0.01 0.09 0.74 -0.75 4.52 4.60 2flsA1 MET 50 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 2flsA1 MET 50 HB3 0.03 -0.07 0.08 -0.04 2.03 2.02 2flsA1 MET 50 HG2 -0.08 -0.05 0.02 -0.04 2.63 2.48 2flsA1 MET 50 HG3 -0.34 0.15 0.00 -0.04 2.56 2.33 2flsA1 MET 50 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.02 2flsA1 ASN 51 H -0.01 0.41 -0.33 -0.55 8.53 8.05 2flsA1 ASN 51 HA -0.02 0.04 0.28 -0.75 4.76 4.30 2flsA1 ASN 51 HB2 0.03 0.18 -0.17 -0.04 2.88 2.87 2flsA1 ASN 51 HB3 0.02 -0.08 0.24 -0.04 2.79 2.93 2flsA1 ASN 51 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 2flsA1 ASN 51 HD22 0.00 0.03 -0.16 -0.04 7.74 7.57 2flsA1 VAL 52 H 0.16 0.50 -0.13 -0.55 8.24 8.21 2flsA1 VAL 52 HA 0.17 0.10 0.75 -0.75 4.13 4.39 2flsA1 VAL 52 HB 0.37 -0.04 0.04 -0.04 2.12 2.45 2flsA1 VAL 52 HG13 0.18 -0.00 -0.16 -0.04 0.97 0.95 2flsA1 VAL 52 HG23 0.18 0.03 -0.17 -0.04 0.95 0.94 2flsA1 ASN 53 H 0.10 0.16 0.08 -0.55 8.53 8.33 2flsA1 ASN 53 HA -0.01 0.05 0.66 -0.75 4.76 4.70 2flsA1 ASN 53 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 2flsA1 ASN 53 HB3 -0.05 0.03 0.01 -0.04 2.79 2.75 2flsA1 ASN 53 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2flsA1 ASN 53 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 2flsA1 TYR 54 H -0.38 0.19 0.18 -0.55 8.29 7.73 2flsA1 TYR 54 HA -0.12 0.21 0.85 -0.75 4.56 4.74 2flsA1 TYR 54 HB2 -0.19 0.02 -0.15 -0.04 3.06 2.70 2flsA1 TYR 54 HB3 -0.35 0.03 -0.15 -0.04 2.98 2.46 2flsA1 TYR 54 HD2 0.01 0.13 -0.26 -0.04 7.15 6.98 2flsA1 TYR 54 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 2flsA1 LYS 55 H -0.00 0.82 0.31 -0.55 8.42 8.99 2flsA1 LYS 55 HA -0.07 0.09 0.80 -0.75 4.32 4.38 2flsA1 LYS 55 HB2 -0.05 0.04 0.07 -0.04 1.87 1.88 2flsA1 LYS 55 HB3 -0.07 0.09 0.18 -0.04 1.79 1.95 2flsA1 LYS 55 HG2 -0.09 0.02 -0.11 -0.04 1.46 1.24 2flsA1 LYS 55 HG3 -0.12 -0.05 -0.39 -0.04 1.46 0.85 2flsA1 LYS 55 HD2 -0.06 -0.03 0.08 -0.04 1.69 1.64 2flsA1 LYS 55 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 2flsA1 LYS 55 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 2flsA1 LYS 55 HE3 -0.07 0.15 -0.03 -0.04 2.99 3.00 2flsA1 VAL 56 H -0.03 0.22 0.12 -0.55 8.24 8.00 2flsA1 VAL 56 HA -0.02 0.26 0.95 -0.75 4.13 4.57 2flsA1 VAL 56 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2flsA1 VAL 56 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 2flsA1 VAL 56 HG23 0.22 0.02 -0.11 -0.04 0.95 1.04 2flsA1 VAL 57 H -0.19 0.62 0.20 -0.55 8.24 8.32 2flsA1 VAL 57 HA -0.09 0.18 0.74 -0.75 4.13 4.21 2flsA1 VAL 57 HB -0.25 -0.06 0.15 -0.04 2.12 1.92 2flsA1 VAL 57 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.74 2flsA1 VAL 57 HG23 -0.29 0.04 -0.18 -0.04 0.95 0.48 2flsA1 GLU 58 H -0.04 0.25 -0.04 -0.55 8.60 8.23 2flsA1 GLU 58 HA 0.02 0.12 0.63 -0.75 4.29 4.32 2flsA1 GLU 58 HB2 -0.02 0.06 0.14 -0.04 2.09 2.23 2flsA1 GLU 58 HB3 0.00 -0.13 -0.02 -0.04 1.99 1.80 2flsA1 GLU 58 HG2 -0.00 0.04 -0.17 -0.04 2.34 2.17 2flsA1 GLU 58 HG3 0.00 0.08 -0.06 -0.04 2.34 2.32 2flsA1 LEU 59 H 0.06 0.86 0.41 -0.55 8.37 9.15 2flsA1 LEU 59 HA -0.05 0.02 0.26 -0.75 4.35 3.83 2flsA1 LEU 59 HB2 0.08 0.02 0.15 -0.04 1.64 1.84 2flsA1 LEU 59 HB3 0.07 0.02 0.08 -0.04 1.64 1.77 2flsA1 LEU 59 HG 0.19 0.05 0.09 -0.04 1.64 1.93 2flsA1 LEU 59 HD13 0.14 0.02 -0.08 -0.04 0.93 0.97 2flsA1 LEU 59 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 2flsA1 ASP 60 H 0.02 0.03 -0.04 -0.55 8.40 7.86 2flsA1 ASP 60 HA 0.01 0.14 0.42 -0.75 4.63 4.45 2flsA1 ASP 60 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 2flsA1 ASP 60 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 2flsA1 LEU 61 H -0.02 0.29 -0.39 -0.55 8.37 7.70 2flsA1 LEU 61 HA -0.03 0.19 0.76 -0.75 4.35 4.52 2flsA1 LEU 61 HB2 -0.03 0.06 0.05 -0.04 1.64 1.68 2flsA1 LEU 61 HB3 -0.03 0.03 0.09 -0.04 1.64 1.69 2flsA1 LEU 61 HG -0.01 -0.17 -0.07 -0.04 1.64 1.35 2flsA1 LEU 61 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2flsA1 LEU 61 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.67 2flsA1 LEU 62 H -0.06 0.19 -0.08 -0.55 8.37 7.88 2flsA1 LEU 62 HA -0.08 0.10 0.62 -0.75 4.35 4.23 2flsA1 LEU 62 HB2 -0.15 0.01 0.09 -0.04 1.64 1.55 2flsA1 LEU 62 HB3 -0.16 -0.10 -0.02 -0.04 1.64 1.31 2flsA1 LEU 62 HG -0.16 0.16 -0.07 -0.04 1.64 1.52 2flsA1 LEU 62 HD13 -0.74 -0.01 -0.11 -0.04 0.93 0.04 2flsA1 LEU 62 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 2flsA1 GLU 63 H -0.12 0.17 0.17 -0.55 8.60 8.27 2flsA1 GLU 63 HA -0.19 0.14 0.41 -0.75 4.29 3.90 2flsA1 GLU 63 HB2 -0.23 0.06 0.16 -0.04 2.09 2.05 2flsA1 GLU 63 HB3 -0.51 -0.06 0.13 -0.04 1.99 1.51 2flsA1 GLU 63 HG2 -1.14 -0.02 -0.13 -0.04 2.34 1.01 2flsA1 GLU 63 HG3 -0.32 0.03 0.08 -0.04 2.34 2.08 2flsA1 TYR 64 H 0.00 0.09 -0.16 -0.55 8.29 7.67 2flsA1 TYR 64 HA 0.09 0.25 0.93 -0.75 4.56 5.08 2flsA1 TYR 64 HB2 0.26 0.02 0.10 -0.04 3.06 3.40 2flsA1 TYR 64 HB3 0.12 -0.06 0.20 -0.04 2.98 3.20 2flsA1 TYR 64 HD2 0.09 0.00 -0.00 -0.04 7.15 7.20 2flsA1 TYR 64 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 2flsA1 GLY 65 H 0.06 0.59 -0.38 -0.55 8.43 8.16 2flsA1 GLY 65 HA2 0.12 -0.03 0.35 -0.51 4.01 3.94 2flsA1 GLY 65 HA3 0.05 0.44 0.35 -0.51 4.01 4.34 2flsA1 ASN 66 H 0.12 0.19 -0.26 -0.55 8.53 8.03 2flsA1 ASN 66 HA 0.08 0.09 0.56 -0.75 4.76 4.74 2flsA1 ASN 66 HB2 0.06 0.04 0.01 -0.04 2.88 2.95 2flsA1 ASN 66 HB3 0.06 0.05 0.07 -0.04 2.79 2.93 2flsA1 ASN 66 HD21 0.09 0.05 0.02 -0.04 7.03 7.15 2flsA1 ASN 66 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 2flsA1 GLN 67 H 0.17 0.16 -0.13 -0.55 8.47 8.12 2flsA1 GLN 67 HA 0.03 0.06 0.51 -0.75 4.36 4.21 2flsA1 GLN 67 HB2 0.15 0.17 0.18 -0.04 2.15 2.61 2flsA1 GLN 67 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.93 2flsA1 GLN 67 HG2 -0.00 0.02 0.07 -0.04 2.40 2.44 2flsA1 GLN 67 HG3 0.08 -0.04 0.07 -0.04 2.39 2.46 2flsA1 GLN 67 HE21 -0.22 0.04 0.03 -0.04 6.97 6.77 2flsA1 GLN 67 HE22 0.03 -0.00 0.03 -0.04 7.69 7.71 2flsA1 PHE 68 H 0.39 0.40 -0.18 -0.55 8.34 8.40 2flsA1 PHE 68 HA -0.02 0.01 0.48 -0.75 4.62 4.33 2flsA1 PHE 68 HB2 0.06 0.08 0.15 -0.04 3.15 3.40 2flsA1 PHE 68 HB3 0.00 0.00 -0.08 -0.04 3.06 2.95 2flsA1 PHE 68 HD2 0.06 0.16 -0.10 -0.04 7.28 7.36 2flsA1 PHE 68 HE2 0.12 0.01 -0.10 -0.04 7.38 7.37 2flsA1 PHE 68 HZ 0.08 0.04 -0.06 -0.04 7.32 7.34 2flsA1 GLN 69 H 0.17 0.55 -0.12 -0.55 8.47 8.52 2flsA1 GLN 69 HA 0.07 0.04 0.47 -0.75 4.36 4.18 2flsA1 GLN 69 HB2 0.09 0.12 0.22 -0.04 2.15 2.54 2flsA1 GLN 69 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 2flsA1 GLN 69 HG2 0.06 0.08 0.10 -0.04 2.40 2.59 2flsA1 GLN 69 HG3 0.08 -0.06 0.02 -0.04 2.39 2.39 2flsA1 GLN 69 HE21 0.04 -0.13 -0.02 -0.04 6.97 6.82 2flsA1 GLN 69 HE22 0.05 0.67 0.09 -0.04 7.69 8.45 2flsA1 ASP 70 H 0.05 0.49 -0.17 -0.55 8.40 8.22 2flsA1 ASP 70 HA 0.06 0.02 0.40 -0.75 4.63 4.36 2flsA1 ASP 70 HB2 0.01 0.11 0.18 -0.04 2.71 2.97 2flsA1 ASP 70 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 2flsA1 ALA 71 H -0.03 0.51 -0.15 -0.55 8.40 8.18 2flsA1 ALA 71 HA -0.05 0.03 0.46 -0.75 4.34 4.02 2flsA1 ALA 71 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 2flsA1 LEU 72 H -0.04 0.56 -0.15 -0.55 8.37 8.19 2flsA1 LEU 72 HA -0.09 0.03 0.58 -0.75 4.35 4.11 2flsA1 LEU 72 HB2 -0.02 0.08 0.16 -0.04 1.64 1.81 2flsA1 LEU 72 HB3 -0.05 0.00 0.03 -0.04 1.64 1.59 2flsA1 LEU 72 HG -0.25 0.00 0.01 -0.04 1.64 1.37 2flsA1 LEU 72 HD13 -0.23 -0.03 -0.09 -0.04 0.93 0.54 2flsA1 LEU 72 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 2flsA1 TYR 73 H 0.09 0.52 -0.20 -0.55 8.29 8.16 2flsA1 TYR 73 HA -0.08 0.11 0.20 -0.75 4.56 4.04 2flsA1 TYR 73 HB2 -0.04 -0.11 -0.12 -0.04 3.06 2.76 2flsA1 TYR 73 HB3 -0.04 0.18 0.12 -0.04 2.98 3.20 2flsA1 TYR 73 HD2 -0.04 -0.06 -0.26 -0.04 7.15 6.76 2flsA1 TYR 73 HE2 -0.03 0.06 -0.09 -0.04 6.85 6.76 2flsA1 LYS 74 H -0.04 0.37 -0.24 -0.55 8.42 7.96 2flsA1 LYS 74 HA -0.42 0.02 0.22 -0.75 4.32 3.38 2flsA1 MET 75 H -0.13 0.42 -0.19 -0.55 8.47 8.03 2flsA1 MET 75 HA -0.10 0.05 0.48 -0.75 4.52 4.20 2flsA1 MET 75 HB2 -0.07 0.03 0.15 -0.04 2.15 2.22 2flsA1 MET 75 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.91 2flsA1 MET 75 HG2 -0.05 -0.02 0.02 -0.04 2.63 2.54 2flsA1 MET 75 HG3 -0.08 0.10 0.06 -0.04 2.56 2.60 2flsA1 MET 75 HE3 0.04 0.00 -0.07 -0.04 2.10 2.03 2flsA1 THR 76 H -0.26 0.44 -0.09 -0.55 8.28 7.83 2flsA1 THR 76 HA -0.38 0.23 0.90 -0.75 4.39 4.38 2flsA1 THR 76 HB -1.91 -0.09 0.08 -0.04 4.32 2.36 2flsA1 THR 76 HG23 -0.53 -0.02 -0.06 -0.04 1.22 0.57 2flsA1 GLY 77 H -0.34 0.67 0.08 -0.55 8.43 8.29 2flsA1 GLY 77 HA2 -0.30 0.03 0.33 -0.51 4.01 3.56 2flsA1 GLY 77 HA3 -0.12 0.13 0.75 -0.51 4.01 4.25 2flsA1 GLU 78 H -0.10 0.28 -0.11 -0.55 8.60 8.12 2flsA1 GLU 78 HA 0.22 0.11 0.64 -0.75 4.29 4.50 2flsA1 GLU 78 HB2 0.03 0.03 -0.06 -0.04 2.09 2.04 2flsA1 GLU 78 HB3 0.05 -0.18 0.09 -0.04 1.99 1.90 2flsA1 ARG 79 H 0.07 0.12 0.13 -0.55 8.46 8.22 2flsA1 ARG 79 HA 0.07 0.25 0.75 -0.75 4.34 4.66 2flsA1 ARG 79 HB2 0.02 -0.03 0.07 -0.04 1.90 1.93 2flsA1 ARG 79 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 2flsA1 ARG 79 HG2 -0.08 0.02 0.03 -0.04 1.67 1.59 2flsA1 ARG 79 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.50 2flsA1 ARG 79 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.07 2flsA1 ARG 79 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2flsA1 THR 80 H 0.04 0.00 -0.10 -0.55 8.28 7.67 2flsA1 THR 80 HA 0.03 0.05 0.35 -0.75 4.39 4.07 2flsA1 THR 80 HB -0.02 0.06 0.04 -0.04 4.32 4.36 2flsA1 THR 80 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 2flsA1 VAL 81 H 0.06 0.07 0.16 -0.55 8.24 7.97 2flsA1 VAL 81 HA 0.12 0.24 0.71 -0.75 4.13 4.44 2flsA1 VAL 81 HB 0.12 -0.05 0.05 -0.04 2.12 2.19 2flsA1 VAL 81 HG13 0.13 0.04 -0.22 -0.04 0.97 0.87 2flsA1 VAL 81 HG23 0.08 -0.04 -0.01 -0.04 0.95 0.95 2flsA1 PRO 82 HA 0.16 0.38 0.51 -0.51 4.44 4.98 2flsA1 PRO 82 HB2 0.14 0.12 -0.10 -0.04 2.28 2.40 2flsA1 PRO 82 HB3 0.12 -0.05 0.03 -0.04 2.02 2.08 2flsA1 PRO 82 HG2 0.10 -0.08 -0.00 -0.04 2.03 2.01 2flsA1 PRO 82 HG3 0.11 0.10 -0.08 -0.04 2.03 2.13 2flsA1 PRO 82 HD2 0.09 -0.02 0.34 -0.04 3.68 4.05 2flsA1 PRO 82 HD3 0.15 -0.07 -0.04 -0.04 3.65 3.65 2flsA1 ARG 83 H 0.29 0.40 0.30 -0.55 8.46 8.89 2flsA1 ARG 83 HA 0.32 0.16 0.65 -0.75 4.34 4.72 2flsA1 ARG 83 HB2 0.41 -0.11 0.20 -0.04 1.90 2.35 2flsA1 ARG 83 HB3 0.26 0.05 0.02 -0.04 1.80 2.08 2flsA1 ARG 83 HG2 0.15 0.07 -0.13 -0.04 1.67 1.72 2flsA1 ARG 83 HG3 0.08 -0.06 -0.04 -0.04 1.67 1.60 2flsA1 ARG 83 HD2 -0.02 0.17 -0.15 -0.04 3.22 3.18 2flsA1 ARG 83 HD3 -0.14 -0.03 -0.03 -0.04 3.22 2.98 2flsA1 ILE 84 H 0.11 0.45 0.21 -0.55 8.25 8.47 2flsA1 ILE 84 HA 0.25 0.30 1.06 -0.75 4.18 5.03 2flsA1 ILE 84 HB -0.00 0.04 0.02 -0.04 1.89 1.91 2flsA1 ILE 84 HG12 0.14 -0.01 -0.16 -0.04 1.49 1.42 2flsA1 ILE 84 HG13 0.13 -0.14 -0.38 -0.04 1.21 0.78 2flsA1 ILE 84 HG23 0.15 0.02 -0.16 -0.04 0.93 0.90 2flsA1 ILE 84 HD13 0.15 0.01 -0.23 -0.04 0.88 0.76 2flsA1 PHE 85 H 0.35 0.68 0.41 -0.55 8.34 9.22 2flsA1 PHE 85 HA 0.09 0.31 1.05 -0.75 4.62 5.32 2flsA1 PHE 85 HB2 0.14 -0.05 0.07 -0.04 3.15 3.26 2flsA1 PHE 85 HB3 0.11 0.02 -0.20 -0.04 3.06 2.95 2flsA1 PHE 85 HD2 0.30 0.07 -0.39 -0.04 7.28 7.22 2flsA1 PHE 85 HE2 0.17 0.01 -0.15 -0.04 7.38 7.36 2flsA1 PHE 85 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.13 2flsA1 VAL 86 H 0.11 0.75 0.29 -0.55 8.24 8.84 2flsA1 VAL 86 HA 0.03 0.36 0.84 -0.75 4.13 4.61 2flsA1 VAL 86 HB 0.03 -0.01 0.07 -0.04 2.12 2.16 2flsA1 VAL 86 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.73 2flsA1 VAL 86 HG23 0.06 -0.03 -0.18 -0.04 0.95 0.75 2flsA1 ASN 87 H 0.01 0.54 0.28 -0.55 8.53 8.82 2flsA1 ASN 87 HA 0.01 0.10 0.37 -0.75 4.76 4.49 2flsA1 ASN 87 HB2 -0.02 0.06 -0.11 -0.04 2.88 2.76 2flsA1 ASN 87 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 2flsA1 ASN 87 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 2flsA1 ASN 87 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2flsA1 GLY 88 H 0.10 0.14 -0.23 -0.55 8.43 7.90 2flsA1 GLY 88 HA2 0.12 -0.00 0.14 -0.51 4.01 3.75 2flsA1 GLY 88 HA3 0.08 0.10 0.44 -0.51 4.01 4.13 2flsA1 THR 89 H 0.16 0.40 -0.36 -0.55 8.28 7.93 2flsA1 THR 89 HA 0.17 0.10 0.64 -0.75 4.39 4.54 2flsA1 THR 89 HB 0.05 0.18 0.13 -0.04 4.32 4.64 2flsA1 THR 89 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 2flsA1 PHE 90 H 0.24 0.18 0.14 -0.55 8.34 8.35 2flsA1 PHE 90 HA -0.76 0.13 0.74 -0.75 4.62 3.98 2flsA1 PHE 90 HB2 -0.47 0.01 0.06 -0.04 3.15 2.71 2flsA1 PHE 90 HB3 -0.14 0.04 0.16 -0.04 3.06 3.09 2flsA1 PHE 90 HD2 -0.59 0.05 -0.05 -0.04 7.28 6.64 2flsA1 PHE 90 HE2 -0.12 -0.03 -0.02 -0.04 7.38 7.17 2flsA1 PHE 90 HZ -0.07 -0.10 -0.09 -0.04 7.32 7.01 2flsA1 ILE 91 H -0.67 0.73 0.44 -0.55 8.25 8.20 2flsA1 ILE 91 HA -0.34 0.23 0.85 -0.75 4.18 4.17 2flsA1 ILE 91 HB -0.15 -0.07 0.01 -0.04 1.89 1.64 2flsA1 ILE 91 HG12 -0.11 0.06 -0.23 -0.04 1.49 1.17 2flsA1 ILE 91 HG13 -0.21 0.01 -0.19 -0.04 1.21 0.78 2flsA1 ILE 91 HG23 -0.07 0.04 -0.11 -0.04 0.93 0.74 2flsA1 ILE 91 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.74 2flsA1 GLY 92 H -1.55 0.19 0.21 -0.55 8.43 6.72 2flsA1 GLY 92 HA2 -0.47 0.06 0.29 -0.51 4.01 3.38 2flsA1 GLY 92 HA3 -0.28 0.12 0.85 -0.51 4.01 4.19 2flsA1 GLY 93 H -0.00 0.05 0.12 -0.55 8.43 8.05 2flsA1 GLY 93 HA2 0.07 0.40 0.70 -0.51 4.01 4.68 2flsA1 GLY 93 HA3 0.03 0.00 0.39 -0.51 4.01 3.92 2flsA1 ALA 94 H 0.03 0.20 0.12 -0.55 8.40 8.20 2flsA1 ALA 94 HA 0.06 0.14 0.36 -0.75 4.34 4.16 2flsA1 ALA 94 HB3 0.18 0.02 0.12 -0.04 1.41 1.68 2flsA1 THR 95 H 0.02 0.07 -0.04 -0.55 8.28 7.78 2flsA1 THR 95 HA 0.08 0.11 0.39 -0.75 4.39 4.22 2flsA1 THR 95 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 2flsA1 THR 95 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 2flsA1 ASP 96 H -0.00 -0.01 -0.27 -0.55 8.40 7.57 2flsA1 ASP 96 HA -0.01 0.08 0.42 -0.75 4.63 4.37 2flsA1 ASP 96 HB2 -0.08 -0.01 0.06 -0.04 2.71 2.64 2flsA1 ASP 96 HB3 -0.08 0.24 0.05 -0.04 2.70 2.87 2flsA1 THR 97 H -0.01 0.47 -0.26 -0.55 8.28 7.94 2flsA1 THR 97 HA -0.05 0.05 0.36 -0.75 4.39 4.00 2flsA1 THR 97 HB -0.01 0.06 0.08 -0.04 4.32 4.41 2flsA1 THR 97 HG23 -0.19 -0.01 -0.14 -0.04 1.22 0.84 2flsA1 HIS 98 H 0.11 0.50 -0.20 -0.55 8.41 8.27 2flsA1 HIS 98 HA -0.01 0.04 0.47 -0.75 4.63 4.38 2flsA1 HIS 98 HB2 -0.01 -0.00 0.07 -0.04 3.26 3.27 2flsA1 HIS 98 HB3 0.00 0.10 0.14 -0.04 3.20 3.40 2flsA1 HIS 98 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 2flsA1 HIS 98 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2flsA1 ARG 99 H 0.05 0.45 -0.13 -0.55 8.46 8.28 2flsA1 ARG 99 HA -0.10 0.03 0.52 -0.75 4.34 4.03 2flsA1 ARG 99 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2flsA1 ARG 99 HB3 -0.01 0.14 0.22 -0.04 1.80 2.11 2flsA1 ARG 99 HG2 -0.04 0.02 -0.26 -0.04 1.67 1.36 2flsA1 ARG 99 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 2flsA1 ARG 99 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2flsA1 ARG 99 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2flsA1 LEU 100 H -0.04 0.67 -0.04 -0.55 8.37 8.41 2flsA1 LEU 100 HA -0.05 0.03 0.39 -0.75 4.35 3.96 2flsA1 LEU 100 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 2flsA1 LEU 100 HB3 -0.04 -0.10 -0.07 -0.04 1.64 1.39 2flsA1 LEU 100 HG -0.05 0.14 0.03 -0.04 1.64 1.72 2flsA1 LEU 100 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.75 2flsA1 LEU 100 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.78 2flsA1 HIS 101 H -0.01 0.59 -0.23 -0.55 8.41 8.21 2flsA1 HIS 101 HA -0.12 -0.13 0.56 -0.75 4.63 4.19 2flsA1 HIS 101 HB2 -0.19 0.01 0.09 -0.04 3.26 3.13 2flsA1 HIS 101 HB3 -0.21 0.10 0.20 -0.04 3.20 3.24 2flsA1 HIS 101 HD2 -0.12 -0.01 -0.04 -0.04 6.97 6.75 2flsA1 HIS 101 HE1 -0.06 0.02 -0.01 -0.04 7.75 7.66 2flsA1 LYS 102 H -0.25 0.65 -0.02 -0.55 8.42 8.25 2flsA1 LYS 102 HA -0.30 0.00 0.40 -0.75 4.32 3.66 2flsA1 LYS 102 HB2 -0.39 0.01 0.16 -0.04 1.87 1.61 2flsA1 LYS 102 HB3 -0.20 0.10 0.20 -0.04 1.79 1.85 2flsA1 GLU 103 H -0.13 0.32 -0.42 -0.55 8.60 7.82 2flsA1 GLU 103 HA -0.08 0.10 0.64 -0.75 4.29 4.19 2flsA1 GLU 103 HB2 -0.06 0.02 0.12 -0.04 2.09 2.12 2flsA1 GLU 103 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.94 2flsA1 GLU 103 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 2flsA1 GLU 103 HG3 -0.07 0.04 -0.03 -0.04 2.34 2.25 2flsA1 GLY 104 H -0.13 0.44 -0.16 -0.55 8.43 8.02 2flsA1 GLY 104 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.78 2flsA1 GLY 104 HA3 -0.06 0.12 0.62 -0.51 4.01 4.18 2flsA1 LYS 105 H -0.05 0.46 0.01 -0.55 8.42 8.28 2flsA1 LYS 105 HA -0.03 0.16 0.68 -0.75 4.32 4.38 2flsA1 LYS 105 HB2 -0.04 0.02 0.10 -0.04 1.87 1.92 2flsA1 LYS 105 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 2flsA1 LYS 105 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 2flsA1 LYS 105 HG3 -0.04 0.06 -0.19 -0.04 1.46 1.25 2flsA1 LYS 105 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2flsA1 LYS 105 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2flsA1 LYS 105 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 2flsA1 LYS 105 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2flsA1 LEU 106 H -0.01 0.14 -0.11 -0.55 8.37 7.85 2flsA1 LEU 106 HA -0.00 0.14 0.34 -0.75 4.35 4.08 2flsA1 LEU 106 HB2 0.00 -0.03 -0.20 -0.04 1.64 1.37 2flsA1 LEU 106 HB3 0.05 0.01 0.02 -0.04 1.64 1.69 2flsA1 LEU 106 HG 0.08 0.00 -0.17 -0.04 1.64 1.51 2flsA1 LEU 106 HD13 0.08 0.00 -0.06 -0.04 0.93 0.91 2flsA1 LEU 106 HD23 -0.34 0.02 -0.08 -0.04 0.89 0.45 2flsA1 LEU 107 H -0.02 0.12 -0.05 -0.55 8.37 7.87 2flsA1 LEU 107 HA -0.11 0.05 0.35 -0.75 4.35 3.89 2flsA1 LEU 107 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 2flsA1 LEU 107 HB3 -0.14 0.09 0.01 -0.04 1.64 1.56 2flsA1 LEU 107 HG -0.59 -0.02 -0.05 -0.04 1.64 0.94 2flsA1 LEU 107 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2flsA1 LEU 107 HD23 0.03 0.02 0.00 -0.04 0.89 0.89 2flsA1 PRO 108 HA -0.07 0.05 0.58 -0.51 4.44 4.49 2flsA1 PRO 108 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.23 2flsA1 PRO 108 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2flsA1 PRO 108 HG2 -0.03 0.20 0.08 -0.04 2.03 2.24 2flsA1 PRO 108 HG3 -0.02 0.01 0.03 -0.04 2.03 2.00 2flsA1 PRO 108 HD2 -0.05 -0.00 -0.69 -0.04 3.68 2.89 2flsA1 PRO 108 HD3 -0.07 0.05 -0.06 -0.04 3.65 3.53 2flsA1 LEU 109 H -0.04 0.33 -0.31 -0.55 8.37 7.79 2flsA1 LEU 109 HA -0.02 0.06 0.56 -0.75 4.35 4.20 2flsA1 LEU 109 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 2flsA1 LEU 109 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 2flsA1 LEU 109 HG -0.02 0.17 0.10 -0.04 1.64 1.84 2flsA1 LEU 109 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 2flsA1 LEU 109 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2flsA1 VAL 110 H -0.07 0.40 -0.10 -0.55 8.24 7.92 2flsA1 VAL 110 HA -0.14 0.01 0.41 -0.75 4.13 3.65 2flsA1 VAL 110 HB -0.09 0.11 0.15 -0.04 2.12 2.24 2flsA1 VAL 110 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 2flsA1 VAL 110 HG23 0.08 0.04 -0.02 -0.04 0.95 1.00 2flsA1 HIS 111 H -0.11 0.53 -0.13 -0.55 8.41 8.15 2flsA1 HIS 111 HA -0.14 0.02 0.54 -0.75 4.63 4.29 2flsA1 HIS 111 HB2 -0.00 0.09 0.15 -0.04 3.26 3.46 2flsA1 HIS 111 HB3 0.03 -0.06 -0.00 -0.04 3.20 3.13 2flsA1 HIS 111 HD2 0.16 -0.03 -0.10 -0.04 6.97 6.95 2flsA1 HIS 111 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 2flsA1 GLN 112 H 0.00 0.51 -0.15 -0.55 8.47 8.30 2flsA1 GLN 112 HA 0.02 -0.06 0.52 -0.75 4.36 4.09 2flsA1 GLN 112 HB2 -0.02 0.17 0.13 -0.04 2.15 2.38 2flsA1 GLN 112 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 2flsA1 GLN 112 HG2 0.02 -0.08 0.06 -0.04 2.40 2.36 2flsA1 GLN 112 HG3 0.01 0.17 0.10 -0.04 2.39 2.64 2flsA1 GLN 112 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2flsA1 GLN 112 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.56 2flsA1 CYS 113 H -0.17 0.28 -0.42 -0.55 8.50 7.65 2flsA1 CYS 113 HA -0.05 0.01 0.35 -0.75 4.58 4.15 2flsA1 CYS 113 HB2 -0.56 0.51 0.23 -0.04 2.97 3.10 2flsA1 CYS 113 HB3 -0.30 -0.05 -0.21 -0.04 2.97 2.37 2flsA1 TYR 114 H -0.26 0.17 -0.18 -0.55 8.29 7.47 2flsA1 TYR 114 HA 0.02 0.03 0.59 -0.75 4.56 4.44 2flsA1 TYR 114 HB2 0.01 0.02 0.13 -0.04 3.06 3.19 2flsA1 TYR 114 HB3 0.01 -0.07 0.06 -0.04 2.98 2.94 2flsA1 TYR 114 HD2 0.04 0.01 -0.03 -0.04 7.15 7.12 2flsA1 TYR 114 HE2 0.10 -0.06 -0.02 -0.04 6.85 6.83 2flsA1 LEU 115 H 0.10 0.41 -0.07 -0.55 8.37 8.26 2flsA1 LEU 115 HA 0.06 0.03 0.23 -0.75 4.35 3.91