============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 6 0.840 4.290 -18.352 24.353 -99.200 -91.000 PHE 9 1.000 -0.287 -16.267 30.922 -99.200 -91.000 PHE 17 1.000 13.124 -24.979 36.438 -99.200 -91.000 PHE 29 1.000 2.818 -18.799 35.592 -99.200 -91.000 PHE 37 1.000 -9.378 -18.357 35.688 -99.200 -91.000 HIS 74 0.900 -4.832 -18.935 39.532 -99.200 -91.000 TYR 78 0.840 -8.365 -13.757 38.026 -99.200 -91.000 HIS 88 0.900 -0.708 -21.359 44.740 -99.200 -91.000 HIS 90 0.900 3.937 -23.832 45.741 -99.200 -91.000 PHE 99 1.000 5.252 -25.078 57.478 -99.200 -91.000 HIS 100 0.900 8.018 -21.113 62.454 -99.200 -91.000 HIS 113 0.900 6.122 1.613 47.092 -99.200 -91.000 TYR 114 0.840 5.817 -2.172 44.869 -99.200 -91.000 HIS 139 0.900 -4.088 -7.901 53.906 -99.200 -91.000 HIS 147 0.900 -2.000 -25.840 50.421 -99.200 -91.000 PHE 150 1.000 -2.886 -18.651 46.009 -99.200 -91.000 TYR 166 0.840 8.848 -12.631 37.894 -99.200 -91.000 TYR 181 0.840 19.951 -14.939 54.308 -99.200 -91.000 HIS 182 0.900 16.232 -8.649 61.578 -99.200 -91.000 TRP 185 1.040 24.296 -9.615 62.918 -99.200 -91.000 TRP6 185 1.020 26.475 -9.526 62.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2flfG1 MET 1 HA 0.02 -0.00 0.22 -0.75 4.52 4.00 2flfG1 MET 1 HB2 0.02 0.08 0.09 -0.04 2.15 2.29 2flfG1 MET 1 HB3 0.02 0.03 0.00 -0.04 2.03 2.04 2flfG1 MET 1 HG2 0.04 -0.22 0.13 -0.04 2.63 2.54 2flfG1 MET 1 HG3 0.03 0.05 0.10 -0.04 2.56 2.69 2flfG1 MET 1 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 2flfG1 ARG 2 H 0.00 0.35 0.10 -0.55 8.46 8.36 2flfG1 ARG 2 HA 0.02 -0.05 0.32 -0.75 4.34 3.88 2flfG1 ARG 2 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 2flfG1 ARG 2 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 2flfG1 ARG 2 HG2 -0.02 0.05 0.10 -0.04 1.67 1.76 2flfG1 ARG 2 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 2flfG1 ARG 2 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.11 2flfG1 ARG 2 HD3 -0.06 0.06 0.01 -0.04 3.22 3.19 2flfG1 ALA 3 H 0.03 0.04 -0.94 -0.55 8.40 6.98 2flfG1 ALA 3 HA 0.06 0.09 0.41 -0.75 4.34 4.14 2flfG1 ALA 3 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 2flfG1 ARG 4 H 0.04 0.22 0.12 -0.55 8.46 8.29 2flfG1 ARG 4 HA 0.05 0.15 0.57 -0.75 4.34 4.34 2flfG1 ARG 4 HB2 0.04 0.03 0.15 -0.04 1.90 2.07 2flfG1 ARG 4 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.75 2flfG1 ARG 4 HG2 0.02 0.01 0.02 -0.04 1.67 1.69 2flfG1 ARG 4 HG3 0.03 0.04 0.02 -0.04 1.67 1.71 2flfG1 ARG 4 HD2 0.02 0.00 0.03 -0.04 3.22 3.24 2flfG1 ARG 4 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 2flfG1 LEU 5 H 0.07 0.33 -0.18 -0.55 8.37 8.05 2flfG1 LEU 5 HA 0.16 0.04 0.40 -0.75 4.35 4.20 2flfG1 LEU 5 HB2 0.08 0.02 -0.03 -0.04 1.64 1.67 2flfG1 LEU 5 HB3 0.06 -0.03 0.00 -0.04 1.64 1.63 2flfG1 LEU 5 HG 0.07 0.02 -0.24 -0.04 1.64 1.44 2flfG1 LEU 5 HD13 0.28 0.00 -0.10 -0.04 0.93 1.07 2flfG1 LEU 5 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2flfG1 TYR 6 H 0.16 0.35 -0.07 -0.55 8.29 8.18 2flfG1 TYR 6 HA 0.00 0.02 0.34 -0.75 4.56 4.17 2flfG1 TYR 6 HB2 -0.05 -0.02 0.14 -0.04 3.06 3.08 2flfG1 TYR 6 HB3 -0.00 0.25 0.12 -0.04 2.98 3.31 2flfG1 TYR 6 HD2 -0.01 0.04 -0.09 -0.04 7.15 7.05 2flfG1 TYR 6 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.57 2flfG1 ALA 7 H 0.06 0.20 -0.66 -0.55 8.40 7.45 2flfG1 ALA 7 HA -0.22 0.04 0.43 -0.75 4.34 3.83 2flfG1 ALA 7 HB3 0.00 0.08 0.09 -0.04 1.41 1.54 2flfG1 ALA 8 H 0.06 0.41 -0.16 -0.55 8.40 8.16 2flfG1 ALA 8 HA -0.04 0.02 0.51 -0.75 4.34 4.08 2flfG1 ALA 8 HB3 0.08 0.02 0.16 -0.04 1.41 1.63 2flfG1 PHE 9 H 0.38 0.46 -0.06 -0.55 8.34 8.57 2flfG1 PHE 9 HA 0.21 0.03 0.33 -0.75 4.62 4.43 2flfG1 PHE 9 HB2 0.03 0.00 0.07 -0.04 3.15 3.21 2flfG1 PHE 9 HB3 0.10 0.02 -0.13 -0.04 3.06 3.01 2flfG1 PHE 9 HD2 0.03 0.05 -0.10 -0.04 7.28 7.21 2flfG1 PHE 9 HE2 0.06 0.07 -0.09 -0.04 7.38 7.38 2flfG1 PHE 9 HZ 0.13 0.01 0.03 -0.04 7.32 7.45 2flfG1 ARG 10 H -0.17 0.60 -0.14 -0.55 8.46 8.19 2flfG1 ARG 10 HA -0.02 0.00 0.29 -0.75 4.34 3.87 2flfG1 ARG 10 HB2 -0.82 0.08 0.08 -0.04 1.90 1.19 2flfG1 ARG 10 HB3 -0.31 0.01 0.10 -0.04 1.80 1.56 2flfG1 ARG 10 HG2 -0.06 -0.05 -0.06 -0.04 1.67 1.46 2flfG1 ARG 10 HG3 -0.07 0.12 -0.02 -0.04 1.67 1.66 2flfG1 ARG 10 HD2 -0.08 -0.02 -0.11 -0.04 3.22 2.96 2flfG1 ARG 10 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 2flfG1 GLN 11 H -0.12 0.49 -0.26 -0.55 8.47 8.04 2flfG1 GLN 11 HA -0.10 -0.03 0.37 -0.75 4.36 3.85 2flfG1 GLN 11 HB2 -0.11 0.32 0.24 -0.04 2.15 2.56 2flfG1 GLN 11 HB3 -0.16 0.04 0.20 -0.04 2.02 2.07 2flfG1 GLN 11 HG2 -0.20 -0.06 -0.12 -0.04 2.40 1.98 2flfG1 GLN 11 HG3 -0.10 -0.03 0.03 -0.04 2.39 2.25 2flfG1 GLN 11 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 2flfG1 GLN 11 HE22 -0.18 -0.02 -0.06 -0.04 7.69 7.39 2flfG1 VAL 12 H -0.19 0.74 -0.06 -0.55 8.24 8.18 2flfG1 VAL 12 HA -0.69 -0.07 0.33 -0.75 4.13 2.95 2flfG1 VAL 12 HB -0.32 0.15 0.13 -0.04 2.12 2.04 2flfG1 VAL 12 HG13 -0.86 -0.03 -0.15 -0.04 0.97 -0.10 2flfG1 VAL 12 HG23 -0.32 0.02 -0.02 -0.04 0.95 0.59 2flfG1 GLY 13 H -0.02 0.53 -0.33 -0.55 8.43 8.07 2flfG1 GLY 13 HA2 0.02 -0.08 0.39 -0.51 4.01 3.82 2flfG1 GLY 13 HA3 0.16 0.31 0.37 -0.51 4.01 4.35 2flfG1 GLU 14 H -0.03 0.55 0.05 -0.55 8.60 8.62 2flfG1 GLU 14 HA 0.06 0.01 0.50 -0.75 4.29 4.11 2flfG1 GLU 14 HB2 -0.04 0.10 0.23 -0.04 2.09 2.34 2flfG1 GLU 14 HB3 0.02 -0.08 0.06 -0.04 1.99 1.94 2flfG1 GLU 14 HG2 0.01 0.06 0.09 -0.04 2.34 2.45 2flfG1 GLU 14 HG3 -0.02 0.19 0.03 -0.04 2.34 2.51 2flfG1 ASP 15 H -0.10 0.59 -0.11 -0.55 8.40 8.24 2flfG1 ASP 15 HA 0.03 0.01 0.42 -0.75 4.63 4.33 2flfG1 ASP 15 HB2 -0.36 0.10 0.10 -0.04 2.71 2.51 2flfG1 ASP 15 HB3 0.11 -0.05 -0.03 -0.04 2.70 2.69 2flfG1 LEU 16 H -0.02 0.75 0.05 -0.55 8.37 8.60 2flfG1 LEU 16 HA 0.11 -0.06 0.29 -0.75 4.35 3.93 2flfG1 LEU 16 HB2 0.03 0.14 0.06 -0.04 1.64 1.83 2flfG1 LEU 16 HB3 0.05 -0.11 -0.10 -0.04 1.64 1.44 2flfG1 LEU 16 HG -0.09 0.28 0.08 -0.04 1.64 1.87 2flfG1 LEU 16 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.49 2flfG1 LEU 16 HD23 0.09 -0.04 -0.04 -0.04 0.89 0.86 2flfG1 PHE 17 H 0.20 0.49 -0.48 -0.55 8.34 7.99 2flfG1 PHE 17 HA 0.02 0.13 0.52 -0.75 4.62 4.53 2flfG1 PHE 17 HB2 0.03 0.02 0.06 -0.04 3.15 3.21 2flfG1 PHE 17 HB3 0.01 0.14 0.20 -0.04 3.06 3.38 2flfG1 PHE 17 HD2 0.01 0.21 0.00 -0.04 7.28 7.46 2flfG1 PHE 17 HE2 0.01 -0.07 -0.09 -0.04 7.38 7.18 2flfG1 PHE 17 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 2flfG1 ALA 18 H 0.14 0.66 0.16 -0.55 8.40 8.82 2flfG1 ALA 18 HA -0.16 -0.01 0.42 -0.75 4.34 3.83 2flfG1 ALA 18 HB3 0.04 -0.01 0.14 -0.04 1.41 1.53 2flfG1 GLN 19 H 0.01 0.59 -0.35 -0.55 8.47 8.17 2flfG1 GLN 19 HA -0.02 0.08 0.58 -0.75 4.36 4.25 2flfG1 GLN 19 HB2 0.03 0.08 -0.01 -0.04 2.15 2.22 2flfG1 GLN 19 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.91 2flfG1 GLN 19 HG2 0.02 -0.00 -0.07 -0.04 2.40 2.31 2flfG1 GLN 19 HG3 0.07 -0.03 -0.08 -0.04 2.39 2.31 2flfG1 GLN 19 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2flfG1 GLN 19 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2flfG1 GLY 20 H -0.10 0.53 -0.25 -0.55 8.43 8.06 2flfG1 GLY 20 HA2 -0.11 0.10 0.37 -0.51 4.01 3.86 2flfG1 GLY 20 HA3 -0.06 0.01 0.53 -0.51 4.01 3.98 2flfG1 LEU 21 H 0.00 0.59 0.07 -0.55 8.37 8.49 2flfG1 LEU 21 HA 0.01 0.03 0.54 -0.75 4.35 4.18 2flfG1 LEU 21 HB2 0.03 0.06 0.05 -0.04 1.64 1.73 2flfG1 LEU 21 HB3 -0.00 -0.14 -0.00 -0.04 1.64 1.46 2flfG1 LEU 21 HG -0.00 0.05 -0.16 -0.04 1.64 1.49 2flfG1 LEU 21 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2flfG1 LEU 21 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2flfG1 ILE 22 H 0.05 0.43 -0.03 -0.55 8.25 8.15 2flfG1 ILE 22 HA 0.07 0.02 0.58 -0.75 4.18 4.09 2flfG1 ILE 22 HB 0.10 0.09 -0.22 -0.04 1.89 1.82 2flfG1 ILE 22 HG12 0.14 -0.01 -0.22 -0.04 1.49 1.36 2flfG1 ILE 22 HG13 0.12 -0.09 -0.45 -0.04 1.21 0.75 2flfG1 ILE 22 HG23 0.12 -0.05 -0.21 -0.04 0.93 0.75 2flfG1 ILE 22 HD13 0.27 0.03 -0.25 -0.04 0.88 0.89 2flfG1 SER 23 H -0.02 0.00 -0.05 -0.55 8.46 7.85 2flfG1 SER 23 HA 0.06 0.18 0.49 -0.75 4.49 4.48 2flfG1 SER 23 HB2 0.02 0.04 0.19 -0.04 3.95 4.17 2flfG1 SER 23 HB3 -0.04 0.09 0.12 -0.04 3.93 4.06 2flfG1 ALA 24 H 0.07 -0.00 0.15 -0.55 8.40 8.07 2flfG1 ALA 24 HA 0.10 0.27 0.82 -0.75 4.34 4.78 2flfG1 ALA 24 HB3 0.06 -0.00 0.05 -0.04 1.41 1.48 2flfG1 THR 25 H 0.01 -0.07 0.14 -0.55 8.28 7.81 2flfG1 THR 25 HA -0.01 0.32 0.68 -0.75 4.39 4.63 2flfG1 THR 25 HB -0.01 -0.02 -0.05 -0.04 4.32 4.20 2flfG1 THR 25 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2flfG1 ALA 26 H -0.03 -0.19 -0.01 -0.55 8.40 7.62 2flfG1 ALA 26 HA -0.07 0.07 0.34 -0.75 4.34 3.93 2flfG1 ALA 26 HB3 -0.22 -0.06 0.07 -0.04 1.41 1.16 2flfG1 GLY 27 H -0.06 0.01 0.14 -0.55 8.43 7.96 2flfG1 GLY 27 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 2flfG1 GLY 27 HA3 0.12 0.11 0.64 -0.51 4.01 4.37 2flfG1 ASN 28 H 0.24 0.52 0.33 -0.55 8.53 9.08 2flfG1 ASN 28 HA -0.05 0.08 0.37 -0.75 4.76 4.40 2flfG1 ASN 28 HB2 -0.06 -0.05 0.11 -0.04 2.88 2.84 2flfG1 ASN 28 HB3 -0.01 0.22 0.36 -0.04 2.79 3.32 2flfG1 ASN 28 HD21 0.13 -0.07 -0.13 -0.04 7.03 6.91 2flfG1 ASN 28 HD22 0.04 0.11 -0.09 -0.04 7.74 7.77 2flfG1 PHE 29 H -0.38 0.26 0.28 -0.55 8.34 7.94 2flfG1 PHE 29 HA 0.31 0.15 0.71 -0.75 4.62 5.04 2flfG1 PHE 29 HB2 -0.06 0.06 0.19 -0.04 3.15 3.31 2flfG1 PHE 29 HB3 0.04 -0.08 0.24 -0.04 3.06 3.22 2flfG1 PHE 29 HD2 -0.19 -0.03 -0.34 -0.04 7.28 6.69 2flfG1 PHE 29 HE2 -0.03 0.08 -0.05 -0.04 7.38 7.33 2flfG1 PHE 29 HZ 0.01 0.09 -0.02 -0.04 7.32 7.36 2flfG1 SER 30 H 0.30 0.67 0.45 -0.55 8.46 9.33 2flfG1 SER 30 HA 0.32 0.25 0.66 -0.75 4.49 4.97 2flfG1 SER 30 HB2 0.50 -0.02 -0.09 -0.04 3.95 4.31 2flfG1 SER 30 HB3 0.31 0.01 -0.22 -0.04 3.93 3.99 2flfG1 VAL 31 H 0.42 0.40 0.27 -0.55 8.24 8.78 2flfG1 VAL 31 HA 0.21 0.20 0.80 -0.75 4.13 4.58 2flfG1 VAL 31 HB 0.17 0.05 0.26 -0.04 2.12 2.56 2flfG1 VAL 31 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.87 2flfG1 VAL 31 HG23 0.35 0.02 -0.10 -0.04 0.95 1.17 2flfG1 ARG 32 H 0.02 0.49 0.22 -0.55 8.46 8.64 2flfG1 ARG 32 HA -0.21 0.20 0.80 -0.75 4.34 4.38 2flfG1 ARG 32 HB2 -0.20 0.01 0.13 -0.04 1.90 1.80 2flfG1 ARG 32 HB3 -0.07 -0.07 0.01 -0.04 1.80 1.63 2flfG1 ARG 32 HG2 -0.15 0.05 0.13 -0.04 1.67 1.66 2flfG1 ARG 32 HG3 -0.61 0.02 0.09 -0.04 1.67 1.12 2flfG1 ARG 32 HD2 -0.05 0.06 0.02 -0.04 3.22 3.20 2flfG1 ARG 32 HD3 -0.04 -0.12 -0.05 -0.04 3.22 2.96 2flfG1 THR 33 H -0.05 0.75 -0.01 -0.55 8.28 8.42 2flfG1 THR 33 HA -0.00 0.13 0.69 -0.75 4.39 4.46 2flfG1 THR 33 HB -0.02 -0.06 -0.03 -0.04 4.32 4.17 2flfG1 THR 33 HG23 0.02 0.02 -0.29 -0.04 1.22 0.93 2flfG1 LYS 34 H -0.01 0.13 0.09 -0.55 8.42 8.07 2flfG1 LYS 34 HA -0.01 0.10 0.32 -0.75 4.32 3.97 2flfG1 LYS 34 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 2flfG1 LYS 34 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 2flfG1 LYS 34 HG2 -0.00 0.06 0.09 -0.04 1.46 1.56 2flfG1 LYS 34 HG3 -0.01 -0.08 0.16 -0.04 1.46 1.50 2flfG1 LYS 34 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2flfG1 LYS 34 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 2flfG1 LYS 34 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 2flfG1 LYS 34 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 2flfG1 GLY 35 H -0.03 -0.10 -0.41 -0.55 8.43 7.35 2flfG1 GLY 35 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 2flfG1 GLY 35 HA3 -0.04 -0.09 0.27 -0.51 4.01 3.63 2flfG1 GLY 36 H -0.06 -0.16 -0.07 -0.55 8.43 7.60 2flfG1 GLY 36 HA2 0.02 0.18 0.69 -0.51 4.01 4.39 2flfG1 GLY 36 HA3 -0.07 0.09 0.49 -0.51 4.01 4.01 2flfG1 PHE 37 H -0.35 0.37 0.29 -0.55 8.34 8.10 2flfG1 PHE 37 HA -0.07 0.03 0.60 -0.75 4.62 4.42 2flfG1 PHE 37 HB2 0.06 0.05 -0.08 -0.04 3.15 3.14 2flfG1 PHE 37 HB3 -0.43 0.19 -0.19 -0.04 3.06 2.60 2flfG1 PHE 37 HD2 0.16 0.01 -0.45 -0.04 7.28 6.96 2flfG1 PHE 37 HE2 0.11 -0.02 -0.19 -0.04 7.38 7.24 2flfG1 PHE 37 HZ 0.12 0.11 -0.12 -0.04 7.32 7.38 2flfG1 LEU 38 H 0.23 0.45 0.19 -0.55 8.37 8.70 2flfG1 LEU 38 HA 0.00 0.33 0.89 -0.75 4.35 4.82 2flfG1 LEU 38 HB2 -0.01 -0.09 0.00 -0.04 1.64 1.50 2flfG1 LEU 38 HB3 0.10 -0.05 0.20 -0.04 1.64 1.85 2flfG1 LEU 38 HG -0.22 0.10 -0.12 -0.04 1.64 1.36 2flfG1 LEU 38 HD13 -0.10 0.11 -0.36 -0.04 0.93 0.54 2flfG1 LEU 38 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.39 2flfG1 ILE 39 H 0.13 0.39 0.23 -0.55 8.25 8.45 2flfG1 ILE 39 HA 0.25 0.21 0.68 -0.75 4.18 4.56 2flfG1 ILE 39 HB 0.58 0.02 -0.01 -0.04 1.89 2.44 2flfG1 ILE 39 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.40 2flfG1 ILE 39 HG13 -0.10 -0.39 0.27 -0.04 1.21 0.95 2flfG1 ILE 39 HG23 0.06 0.05 -0.18 -0.04 0.93 0.82 2flfG1 ILE 39 HD13 -0.63 0.00 -0.16 -0.04 0.88 0.05 2flfG1 THR 40 H -0.07 0.09 0.29 -0.55 8.28 8.04 2flfG1 THR 40 HA -0.03 0.16 0.98 -0.75 4.39 4.75 2flfG1 THR 40 HB -0.16 0.15 0.12 -0.04 4.32 4.39 2flfG1 THR 40 HG23 -0.53 0.02 0.01 -0.04 1.22 0.68 2flfG1 LYS 41 H -0.04 0.60 0.31 -0.55 8.42 8.74 2flfG1 LYS 41 HA -0.02 -0.01 0.50 -0.75 4.32 4.04 2flfG1 LYS 41 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 2flfG1 LYS 41 HB3 -0.02 0.06 0.18 -0.04 1.79 1.97 2flfG1 LYS 41 HG2 -0.02 -0.08 -0.28 -0.04 1.46 1.04 2flfG1 LYS 41 HG3 -0.03 0.06 -0.27 -0.04 1.46 1.18 2flfG1 LYS 41 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 2flfG1 LYS 41 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 2flfG1 LYS 41 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.90 2flfG1 LYS 41 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.78 2flfG1 SER 42 H -0.01 0.56 0.24 -0.55 8.46 8.71 2flfG1 SER 42 HA -0.01 0.19 0.86 -0.75 4.49 4.77 2flfG1 SER 42 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 2flfG1 SER 42 HB3 0.01 -0.18 -0.05 -0.04 3.93 3.67 2flfG1 GLY 43 H -0.01 0.13 0.13 -0.55 8.43 8.13 2flfG1 GLY 43 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 2flfG1 GLY 43 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2flfG1 VAL 44 H -0.02 0.08 -0.84 -0.55 8.24 6.92 2flfG1 VAL 44 HA -0.02 0.12 0.74 -0.75 4.13 4.22 2flfG1 VAL 44 HB -0.02 0.08 -0.08 -0.04 2.12 2.07 2flfG1 VAL 44 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.63 2flfG1 VAL 44 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 2flfG1 GLN 45 H -0.03 0.14 0.05 -0.55 8.47 8.09 2flfG1 GLN 45 HA -0.06 0.16 0.47 -0.75 4.36 4.18 2flfG1 GLN 45 HB2 -0.06 0.05 0.12 -0.04 2.15 2.21 2flfG1 GLN 45 HB3 -0.13 -0.04 -0.02 -0.04 2.02 1.79 2flfG1 GLN 45 HG2 -0.04 0.00 0.03 -0.04 2.40 2.36 2flfG1 GLN 45 HG3 -0.05 0.02 0.01 -0.04 2.39 2.33 2flfG1 GLN 45 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.78 2flfG1 GLN 45 HE22 -0.03 0.06 -0.07 -0.04 7.69 7.61 2flfG1 LYS 46 H -0.04 0.58 0.27 -0.55 8.42 8.67 2flfG1 LYS 46 HA 0.04 0.04 0.32 -0.75 4.32 3.97 2flfG1 LYS 46 HB2 0.07 0.18 0.05 -0.04 1.87 2.13 2flfG1 LYS 46 HB3 0.21 -0.07 0.02 -0.04 1.79 1.90 2flfG1 LYS 46 HG2 0.06 -0.13 -0.05 -0.04 1.46 1.30 2flfG1 LYS 46 HG3 0.02 0.09 -0.07 -0.04 1.46 1.46 2flfG1 LYS 46 HD2 0.09 0.30 -0.23 -0.04 1.69 1.81 2flfG1 LYS 46 HD3 0.28 -0.19 -0.18 -0.04 1.68 1.55 2flfG1 LYS 46 HE2 0.03 0.37 -0.60 -0.04 2.99 2.76 2flfG1 LYS 46 HE3 -0.07 -0.24 -0.11 -0.04 2.99 2.53 2flfG1 ALA 47 H -0.23 0.09 -0.30 -0.55 8.40 7.41 2flfG1 ALA 47 HA -0.04 0.18 0.43 -0.75 4.34 4.16 2flfG1 ALA 47 HB3 -0.51 0.00 0.06 -0.04 1.41 0.92 2flfG1 ARG 48 H -0.06 0.36 -0.56 -0.55 8.46 7.65 2flfG1 ARG 48 HA -0.01 0.17 0.71 -0.75 4.34 4.46 2flfG1 ARG 48 HB2 -0.06 -0.05 0.03 -0.04 1.90 1.79 2flfG1 ARG 48 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 2flfG1 ARG 48 HG2 -0.04 0.06 -0.03 -0.04 1.67 1.62 2flfG1 ARG 48 HG3 -0.11 -0.06 -0.55 -0.04 1.67 0.91 2flfG1 ARG 48 HD2 -0.08 -0.05 -0.06 -0.04 3.22 2.99 2flfG1 ARG 48 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2flfG1 LEU 49 H 0.05 0.14 -0.17 -0.55 8.37 7.84 2flfG1 LEU 49 HA 0.06 0.10 0.50 -0.75 4.35 4.26 2flfG1 LEU 49 HB2 0.12 -0.03 -0.07 -0.04 1.64 1.62 2flfG1 LEU 49 HB3 0.15 -0.04 -0.07 -0.04 1.64 1.65 2flfG1 LEU 49 HG 0.11 0.15 0.00 -0.04 1.64 1.86 2flfG1 LEU 49 HD13 0.15 -0.00 -0.16 -0.04 0.93 0.88 2flfG1 LEU 49 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 2flfG1 THR 50 H 0.10 0.24 0.18 -0.55 8.28 8.25 2flfG1 THR 50 HA 0.20 0.20 0.66 -0.75 4.39 4.69 2flfG1 THR 50 HB -0.07 -0.04 0.06 -0.04 4.32 4.22 2flfG1 THR 50 HG23 0.04 0.04 -0.19 -0.04 1.22 1.08 2flfG1 PRO 51 HA -0.15 0.05 0.44 -0.51 4.44 4.27 2flfG1 PRO 51 HB2 -0.22 -0.02 0.14 -0.04 2.28 2.15 2flfG1 PRO 51 HB3 -0.24 0.05 0.10 -0.04 2.02 1.89 2flfG1 PRO 51 HG2 -0.49 0.07 0.10 -0.04 2.03 1.66 2flfG1 PRO 51 HG3 -1.09 0.04 0.12 -0.04 2.03 1.05 2flfG1 PRO 51 HD2 -0.34 0.12 0.18 -0.04 3.68 3.60 2flfG1 PRO 51 HD3 -1.11 0.18 0.20 -0.04 3.65 2.88 2flfG1 GLU 52 H -0.11 0.10 -0.16 -0.55 8.60 7.88 2flfG1 GLU 52 HA -0.07 0.12 0.38 -0.75 4.29 3.97 2flfG1 GLU 52 HB2 -0.05 -0.02 0.02 -0.04 2.09 1.99 2flfG1 GLU 52 HB3 -0.04 0.05 0.14 -0.04 1.99 2.09 2flfG1 GLU 52 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 2flfG1 GLU 52 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 2flfG1 ASP 53 H -0.02 0.71 -0.66 -0.55 8.40 7.87 2flfG1 ASP 53 HA -0.02 0.13 0.78 -0.75 4.63 4.76 2flfG1 ASP 53 HB2 0.05 0.06 0.18 -0.04 2.71 2.96 2flfG1 ASP 53 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 2flfG1 LEU 54 H -0.05 0.59 0.18 -0.55 8.37 8.54 2flfG1 LEU 54 HA -0.04 0.16 0.88 -0.75 4.35 4.60 2flfG1 LEU 54 HB2 -0.18 -0.03 0.07 -0.04 1.64 1.46 2flfG1 LEU 54 HB3 -0.27 0.08 0.04 -0.04 1.64 1.45 2flfG1 LEU 54 HG -0.01 0.02 0.00 -0.04 1.64 1.62 2flfG1 LEU 54 HD13 -0.58 -0.03 -0.06 -0.04 0.93 0.22 2flfG1 LEU 54 HD23 0.13 0.00 -0.22 -0.04 0.89 0.76 2flfG1 LEU 55 H -0.03 0.63 0.14 -0.55 8.37 8.56 2flfG1 LEU 55 HA -0.07 0.13 0.77 -0.75 4.35 4.43 2flfG1 LEU 55 HB2 -0.04 0.09 -0.37 -0.04 1.64 1.28 2flfG1 LEU 55 HB3 -0.03 -0.05 -0.24 -0.04 1.64 1.28 2flfG1 LEU 55 HG -0.06 0.18 -0.21 -0.04 1.64 1.51 2flfG1 LEU 55 HD13 -0.06 -0.29 0.12 -0.04 0.93 0.67 2flfG1 LEU 55 HD23 -0.03 -0.03 -0.24 -0.04 0.89 0.55 2flfG1 GLU 56 H -0.08 0.13 0.14 -0.55 8.60 8.25 2flfG1 GLU 56 HA -0.15 0.20 0.84 -0.75 4.29 4.43 2flfG1 GLU 56 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.06 2flfG1 GLU 56 HB3 -0.11 0.02 -0.08 -0.04 1.99 1.79 2flfG1 GLU 56 HG2 -0.08 -0.01 -0.12 -0.04 2.34 2.09 2flfG1 GLU 56 HG3 -0.07 -0.01 -0.04 -0.04 2.34 2.18 2flfG1 VAL 57 H -0.37 0.26 0.27 -0.55 8.24 7.86 2flfG1 VAL 57 HA -0.18 0.17 0.73 -0.75 4.13 4.09 2flfG1 VAL 57 HB -1.13 -0.02 -0.03 -0.04 2.12 0.90 2flfG1 VAL 57 HG13 -0.07 0.06 -0.06 -0.04 0.97 0.86 2flfG1 VAL 57 HG23 -0.14 -0.01 -0.32 -0.04 0.95 0.44 2flfG1 PRO 58 HA -0.08 0.14 0.70 -0.51 4.44 4.69 2flfG1 PRO 58 HB2 -0.02 -0.12 0.05 -0.04 2.28 2.16 2flfG1 PRO 58 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2flfG1 PRO 58 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 2flfG1 PRO 58 HG3 -0.03 0.01 0.09 -0.04 2.03 2.05 2flfG1 PRO 58 HD2 -0.08 0.28 0.29 -0.04 3.68 4.13 2flfG1 PRO 58 HD3 -0.09 0.05 0.10 -0.04 3.65 3.67 2flfG1 LEU 59 H 0.04 0.00 0.17 -0.55 8.37 8.03 2flfG1 LEU 59 HA 0.18 0.10 0.37 -0.75 4.35 4.24 2flfG1 LEU 59 HB2 0.08 0.00 0.00 -0.04 1.64 1.68 2flfG1 LEU 59 HB3 0.14 0.07 0.08 -0.04 1.64 1.89 2flfG1 LEU 59 HG 0.19 -0.08 0.06 -0.04 1.64 1.77 2flfG1 LEU 59 HD13 0.03 0.13 0.33 -0.04 0.93 1.38 2flfG1 LEU 59 HD23 0.10 0.03 -0.02 -0.04 0.89 0.96 2flfG1 GLU 60 H 0.03 -0.12 -0.41 -0.55 8.60 7.55 2flfG1 GLU 60 HA 0.03 0.09 0.35 -0.75 4.29 4.01 2flfG1 GLU 60 HB2 0.01 -0.19 0.16 -0.04 2.09 2.03 2flfG1 GLU 60 HB3 0.01 0.02 0.08 -0.04 1.99 2.07 2flfG1 GLU 60 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2flfG1 GLU 60 HG3 0.01 -0.14 0.09 -0.04 2.34 2.26 2flfG1 GLY 61 H 0.01 0.03 0.04 -0.55 8.43 7.96 2flfG1 GLY 61 HA2 0.03 0.26 0.91 -0.51 4.01 4.69 2flfG1 GLY 61 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 2flfG1 PRO 62 HA 0.01 0.06 0.59 -0.51 4.44 4.58 2flfG1 PRO 62 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 2flfG1 PRO 62 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2flfG1 PRO 62 HG2 -0.01 0.04 0.15 -0.04 2.03 2.16 2flfG1 PRO 62 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2flfG1 PRO 62 HD2 0.00 -0.22 0.24 -0.04 3.68 3.66 2flfG1 PRO 62 HD3 0.00 0.14 0.15 -0.04 3.65 3.91 2flfG1 ILE 63 H 0.01 0.14 0.14 -0.55 8.25 7.99 2flfG1 ILE 63 HA -0.00 0.23 0.87 -0.75 4.18 4.52 2flfG1 ILE 63 HB 0.03 -0.06 0.12 -0.04 1.89 1.93 2flfG1 ILE 63 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.38 2flfG1 ILE 63 HG13 0.05 0.11 -0.25 -0.04 1.21 1.07 2flfG1 ILE 63 HG23 0.05 0.04 -0.12 -0.04 0.93 0.86 2flfG1 ILE 63 HD13 0.03 -0.05 0.10 -0.04 0.88 0.92 2flfG1 PRO 64 HA -0.02 -0.02 0.36 -0.51 4.44 4.26 2flfG1 PRO 64 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2flfG1 PRO 64 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 2flfG1 PRO 64 HG2 -0.04 -0.11 -0.01 -0.04 2.03 1.83 2flfG1 PRO 64 HG3 -0.07 0.62 0.23 -0.04 2.03 2.77 2flfG1 PRO 64 HD2 -0.04 0.06 0.28 -0.04 3.68 3.94 2flfG1 PRO 64 HD3 -0.05 0.15 0.23 -0.04 3.65 3.93 2flfG1 GLU 65 H -0.01 0.09 0.18 -0.55 8.60 8.31 2flfG1 GLU 65 HA 0.00 0.14 0.71 -0.75 4.29 4.39 2flfG1 GLU 65 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 2flfG1 GLU 65 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 2flfG1 GLU 65 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.16 2flfG1 GLU 65 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2flfG1 GLY 66 H 0.00 0.23 0.12 -0.55 8.43 8.24 2flfG1 GLY 66 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.80 2flfG1 GLY 66 HA3 -0.01 0.22 0.84 -0.51 4.01 4.56 2flfG1 ALA 67 H 0.00 0.23 -0.26 -0.55 8.40 7.82 2flfG1 ALA 67 HA -0.00 0.09 0.38 -0.75 4.34 4.05 2flfG1 ALA 67 HB3 0.02 0.02 -0.09 -0.04 1.41 1.33 2flfG1 SER 68 H 0.00 0.50 0.15 -0.55 8.46 8.56 2flfG1 SER 68 HA 0.01 -0.02 0.26 -0.75 4.49 3.98 2flfG1 SER 68 HB2 -0.03 0.28 0.10 -0.04 3.95 4.26 2flfG1 SER 68 HB3 -0.02 -0.07 -0.09 -0.04 3.93 3.71 2flfG1 VAL 69 H 0.04 0.13 0.16 -0.55 8.24 8.03 2flfG1 VAL 69 HA 0.05 0.15 0.43 -0.75 4.13 4.01 2flfG1 VAL 69 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 2flfG1 VAL 69 HG13 0.06 0.01 -0.02 -0.04 0.97 0.99 2flfG1 VAL 69 HG23 0.03 0.00 0.09 -0.04 0.95 1.03 2flfG1 GLU 70 H 0.10 0.07 -0.33 -0.55 8.60 7.89 2flfG1 GLU 70 HA 0.16 0.17 0.64 -0.75 4.29 4.51 2flfG1 GLU 70 HB2 0.23 0.03 0.00 -0.04 2.09 2.30 2flfG1 GLU 70 HB3 0.38 -0.03 0.12 -0.04 1.99 2.42 2flfG1 GLU 70 HG2 0.27 0.02 -0.00 -0.04 2.34 2.59 2flfG1 GLU 70 HG3 0.19 -0.00 -0.10 -0.04 2.34 2.38 2flfG1 SER 71 H 0.10 0.54 -0.75 -0.55 8.46 7.81 2flfG1 SER 71 HA 0.09 0.02 0.32 -0.75 4.49 4.16 2flfG1 SER 71 HB2 0.11 0.43 -0.05 -0.04 3.95 4.39 2flfG1 SER 71 HB3 0.20 0.02 -0.18 -0.04 3.93 3.92 2flfG1 VAL 72 H 0.12 0.19 -0.28 -0.55 8.24 7.72 2flfG1 VAL 72 HA 0.12 0.15 0.31 -0.75 4.13 3.95 2flfG1 VAL 72 HB 0.07 -0.04 0.00 -0.04 2.12 2.11 2flfG1 VAL 72 HG13 0.05 0.00 -0.11 -0.04 0.97 0.86 2flfG1 VAL 72 HG23 0.08 0.04 0.05 -0.04 0.95 1.08 2flfG1 VAL 73 H 0.09 0.13 -0.23 -0.55 8.24 7.68 2flfG1 VAL 73 HA -0.08 0.03 0.32 -0.75 4.13 3.64 2flfG1 VAL 73 HB 0.10 0.09 0.00 -0.04 2.12 2.27 2flfG1 VAL 73 HG13 -0.49 0.02 -0.18 -0.04 0.97 0.29 2flfG1 VAL 73 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2flfG1 HIS 74 H 0.20 0.29 -0.36 -0.55 8.41 8.00 2flfG1 HIS 74 HA -0.39 -0.01 0.15 -0.75 4.63 3.63 2flfG1 HIS 74 HB2 -0.28 0.11 -0.04 -0.04 3.26 3.01 2flfG1 HIS 74 HB3 -0.84 0.00 -0.21 -0.04 3.20 2.10 2flfG1 HIS 74 HD2 0.12 0.25 -0.04 -0.04 6.97 7.25 2flfG1 HIS 74 HE1 0.13 -0.02 -0.29 -0.04 7.75 7.53 2flfG1 ARG 75 H 0.03 0.38 -0.50 -0.55 8.46 7.82 2flfG1 ARG 75 HA 0.30 -0.00 0.27 -0.75 4.34 4.15 2flfG1 ARG 75 HB2 0.41 0.01 -0.01 -0.04 1.90 2.27 2flfG1 ARG 75 HB3 0.15 0.19 0.17 -0.04 1.80 2.27 2flfG1 ARG 75 HG2 0.13 -0.02 -0.36 -0.04 1.67 1.38 2flfG1 ARG 75 HG3 0.25 -0.09 -0.04 -0.04 1.67 1.75 2flfG1 ARG 75 HD2 0.11 -0.10 -0.05 -0.04 3.22 3.14 2flfG1 ARG 75 HD3 0.10 0.14 -0.06 -0.04 3.22 3.35 2flfG1 GLU 76 H -0.01 0.52 -0.04 -0.55 8.60 8.53 2flfG1 GLU 76 HA 0.00 0.02 0.33 -0.75 4.29 3.88 2flfG1 GLU 76 HB2 -0.05 0.02 0.06 -0.04 2.09 2.08 2flfG1 GLU 76 HB3 -0.11 0.06 -0.01 -0.04 1.99 1.89 2flfG1 GLU 76 HG2 -0.05 -0.13 -0.33 -0.04 2.34 1.79 2flfG1 GLU 76 HG3 -0.05 0.02 -0.16 -0.04 2.34 2.11 2flfG1 VAL 77 H -0.22 0.54 -0.12 -0.55 8.24 7.89 2flfG1 VAL 77 HA -0.17 -0.00 0.24 -0.75 4.13 3.44 2flfG1 VAL 77 HB -0.55 0.11 -0.05 -0.04 2.12 1.58 2flfG1 VAL 77 HG13 -0.33 0.00 -0.24 -0.04 0.97 0.36 2flfG1 VAL 77 HG23 -0.38 -0.00 -0.16 -0.04 0.95 0.36 2flfG1 TYR 78 H -0.19 0.44 -0.46 -0.55 8.29 7.53 2flfG1 TYR 78 HA -0.01 0.07 0.45 -0.75 4.56 4.31 2flfG1 TYR 78 HB2 0.03 0.12 0.11 -0.04 3.06 3.28 2flfG1 TYR 78 HB3 0.08 -0.06 -0.01 -0.04 2.98 2.96 2flfG1 TYR 78 HD2 -0.24 0.09 -0.19 -0.04 7.15 6.77 2flfG1 TYR 78 HE2 -0.19 -0.14 -0.45 -0.04 6.85 6.03 2flfG1 ARG 79 H 0.08 0.50 -0.05 -0.55 8.46 8.45 2flfG1 ARG 79 HA 0.09 -0.03 0.52 -0.75 4.34 4.16 2flfG1 ARG 79 HB2 0.08 0.00 0.05 -0.04 1.90 1.99 2flfG1 ARG 79 HB3 0.03 0.06 0.19 -0.04 1.80 2.04 2flfG1 ARG 79 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.52 2flfG1 ARG 79 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 2flfG1 ARG 79 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 2flfG1 ARG 79 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.11 2flfG1 ARG 80 H 0.01 0.55 -0.17 -0.55 8.46 8.29 2flfG1 ARG 80 HA 0.01 0.14 0.88 -0.75 4.34 4.62 2flfG1 ARG 80 HB2 -0.03 0.02 0.00 -0.04 1.90 1.84 2flfG1 ARG 80 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.80 2flfG1 ARG 80 HG2 0.00 0.02 -0.23 -0.04 1.67 1.42 2flfG1 ARG 80 HG3 -0.01 0.07 -0.12 -0.04 1.67 1.57 2flfG1 ARG 80 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.05 2flfG1 ARG 80 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2flfG1 THR 81 H 0.04 0.39 -0.17 -0.55 8.28 7.99 2flfG1 THR 81 HA 0.00 0.08 0.69 -0.75 4.39 4.40 2flfG1 THR 81 HB -0.02 0.27 0.04 -0.04 4.32 4.56 2flfG1 THR 81 HG23 -0.02 -0.15 0.01 -0.04 1.22 1.02 2flfG1 GLY 82 H 0.01 0.19 0.12 -0.55 8.43 8.21 2flfG1 GLY 82 HA2 0.04 0.16 0.57 -0.51 4.01 4.27 2flfG1 GLY 82 HA3 0.02 -0.04 0.35 -0.51 4.01 3.84 2flfG1 ALA 83 H 0.05 0.04 -0.74 -0.55 8.40 7.21 2flfG1 ALA 83 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 2flfG1 ALA 83 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2flfG1 ARG 84 H 0.09 0.47 0.40 -0.55 8.46 8.87 2flfG1 ARG 84 HA 0.10 0.17 0.81 -0.75 4.34 4.66 2flfG1 ARG 84 HB2 0.06 -0.02 -0.08 -0.04 1.90 1.81 2flfG1 ARG 84 HB3 0.06 -0.13 0.09 -0.04 1.80 1.78 2flfG1 ARG 84 HG2 0.05 0.20 -0.14 -0.04 1.67 1.74 2flfG1 ARG 84 HG3 0.04 0.05 -0.15 -0.04 1.67 1.56 2flfG1 ARG 84 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 2flfG1 ARG 84 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2flfG1 ALA 85 H 0.21 0.27 -0.01 -0.55 8.40 8.32 2flfG1 ALA 85 HA 0.31 0.02 0.32 -0.75 4.34 4.23 2flfG1 ALA 85 HB3 0.09 0.04 -0.09 -0.04 1.41 1.40 2flfG1 LEU 86 H 0.20 0.40 0.14 -0.55 8.37 8.56 2flfG1 LEU 86 HA -0.02 0.38 0.98 -0.75 4.35 4.93 2flfG1 LEU 86 HB2 -0.35 0.06 -0.34 -0.04 1.64 0.97 2flfG1 LEU 86 HB3 -0.21 -0.10 -0.06 -0.04 1.64 1.23 2flfG1 LEU 86 HG -0.20 -0.05 -0.25 -0.04 1.64 1.09 2flfG1 LEU 86 HD13 -0.12 0.08 -0.07 -0.04 0.93 0.78 2flfG1 LEU 86 HD23 -0.89 -0.01 -0.21 -0.04 0.89 -0.25 2flfG1 VAL 87 H 0.02 0.52 0.29 -0.55 8.24 8.52 2flfG1 VAL 87 HA 0.23 0.15 1.11 -0.75 4.13 4.87 2flfG1 VAL 87 HB -0.02 -0.05 0.03 -0.04 2.12 2.05 2flfG1 VAL 87 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 2flfG1 VAL 87 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 2flfG1 HIS 88 H 0.25 0.80 0.36 -0.55 8.41 9.27 2flfG1 HIS 88 HA -0.56 0.31 0.99 -0.75 4.63 4.61 2flfG1 HIS 88 HB2 -0.19 -0.05 -0.02 -0.04 3.26 2.97 2flfG1 HIS 88 HB3 0.02 0.01 0.23 -0.04 3.20 3.42 2flfG1 HIS 88 HD2 -0.70 0.29 0.05 -0.04 6.97 6.56 2flfG1 HIS 88 HE1 0.11 -0.02 -0.05 -0.04 7.75 7.75 2flfG1 ALA 89 H -0.08 0.50 0.27 -0.55 8.40 8.55 2flfG1 ALA 89 HA 0.08 0.14 0.92 -0.75 4.34 4.73 2flfG1 ALA 89 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 2flfG1 HIS 90 H 0.12 0.85 0.25 -0.55 8.41 9.09 2flfG1 HIS 90 HA -0.03 0.12 0.84 -0.75 4.63 4.81 2flfG1 HIS 90 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.26 2flfG1 HIS 90 HB3 -0.02 0.04 0.05 -0.04 3.20 3.22 2flfG1 HIS 90 HD2 -0.01 0.21 -0.17 -0.04 6.97 6.95 2flfG1 HIS 90 HE1 -0.44 -0.07 -0.07 -0.04 7.75 7.12 2flfG1 PRO 91 HA -0.01 0.08 0.49 -0.51 4.44 4.49 2flfG1 PRO 91 HB2 -0.05 -0.15 0.05 -0.04 2.28 2.09 2flfG1 PRO 91 HB3 -0.05 0.09 0.07 -0.04 2.02 2.09 2flfG1 PRO 91 HG2 -0.06 -0.02 -0.03 -0.04 2.03 1.87 2flfG1 PRO 91 HG3 -0.07 0.08 -0.04 -0.04 2.03 1.96 2flfG1 PRO 91 HD2 -0.10 0.14 -0.05 -0.04 3.68 3.62 2flfG1 PRO 91 HD3 -0.07 0.06 -0.14 -0.04 3.65 3.46 2flfG1 ARG 92 H 0.01 0.33 0.34 -0.55 8.46 8.59 2flfG1 ARG 92 HA 0.03 0.10 0.34 -0.75 4.34 4.06 2flfG1 ARG 92 HB2 0.00 -0.05 0.21 -0.04 1.90 2.03 2flfG1 ARG 92 HB3 0.02 -0.02 0.06 -0.04 1.80 1.81 2flfG1 ARG 92 HG2 0.02 -0.06 0.08 -0.04 1.67 1.67 2flfG1 ARG 92 HG3 0.02 0.15 0.18 -0.04 1.67 1.98 2flfG1 ARG 92 HD2 -0.00 0.31 0.22 -0.04 3.22 3.70 2flfG1 ARG 92 HD3 0.00 -0.10 0.09 -0.04 3.22 3.17 2flfG1 VAL 93 H -0.02 0.13 -0.07 -0.55 8.24 7.73 2flfG1 VAL 93 HA 0.00 0.10 0.49 -0.75 4.13 3.97 2flfG1 VAL 93 HB -0.06 0.01 0.03 -0.04 2.12 2.07 2flfG1 VAL 93 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.67 2flfG1 VAL 93 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 2flfG1 ALA 94 H -0.04 0.11 -0.18 -0.55 8.40 7.74 2flfG1 ALA 94 HA -0.06 0.01 0.31 -0.75 4.34 3.85 2flfG1 ALA 94 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.28 2flfG1 VAL 95 H -0.04 0.43 -0.59 -0.55 8.24 7.50 2flfG1 VAL 95 HA -0.15 0.06 0.39 -0.75 4.13 3.68 2flfG1 VAL 95 HB -0.01 0.17 0.02 -0.04 2.12 2.27 2flfG1 VAL 95 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 2flfG1 VAL 95 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 2flfG1 ALA 96 H 0.00 0.32 0.00 -0.55 8.40 8.18 2flfG1 ALA 96 HA 0.22 0.03 0.41 -0.75 4.34 4.25 2flfG1 ALA 96 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 2flfG1 LEU 97 H -0.05 0.52 -0.15 -0.55 8.37 8.15 2flfG1 LEU 97 HA -0.15 -0.01 0.38 -0.75 4.35 3.81 2flfG1 LEU 97 HB2 -0.06 0.12 -0.02 -0.04 1.64 1.64 2flfG1 LEU 97 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 2flfG1 LEU 97 HG -0.02 0.16 0.01 -0.04 1.64 1.75 2flfG1 LEU 97 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2flfG1 LEU 97 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.85 2flfG1 SER 98 H -0.17 0.28 -0.61 -0.55 8.46 7.41 2flfG1 SER 98 HA -0.14 0.00 0.20 -0.75 4.49 3.80 2flfG1 SER 98 HB2 -0.42 0.11 0.01 -0.04 3.95 3.62 2flfG1 SER 98 HB3 -0.22 -0.13 -0.08 -0.04 3.93 3.47 2flfG1 PHE 99 H -0.23 0.37 -0.51 -0.55 8.34 7.41 2flfG1 PHE 99 HA -0.05 0.02 0.43 -0.75 4.62 4.27 2flfG1 PHE 99 HB2 -0.34 0.17 0.16 -0.04 3.15 3.10 2flfG1 PHE 99 HB3 0.00 -0.07 -0.01 -0.04 3.06 2.94 2flfG1 PHE 99 HD2 -0.03 0.07 0.08 -0.04 7.28 7.36 2flfG1 PHE 99 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 2flfG1 PHE 99 HZ 0.02 -0.02 0.04 -0.04 7.32 7.32 2flfG1 HIS 100 H -0.47 0.15 -0.14 -0.55 8.41 7.40 2flfG1 HIS 100 HA 0.08 0.10 0.68 -0.75 4.63 4.74 2flfG1 HIS 100 HB2 0.05 -0.17 0.21 -0.04 3.26 3.32 2flfG1 HIS 100 HB3 0.05 -0.03 0.06 -0.04 3.20 3.24 2flfG1 HIS 100 HD2 0.06 -0.04 0.05 -0.04 6.97 7.00 2flfG1 HIS 100 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2flfG1 LEU 101 H 0.12 0.06 0.12 -0.55 8.37 8.12 2flfG1 LEU 101 HA 0.06 -0.08 0.34 -0.75 4.35 3.91 2flfG1 LEU 101 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.47 2flfG1 LEU 101 HB3 0.01 0.15 0.16 -0.04 1.64 1.92 2flfG1 LEU 101 HG 0.04 0.17 0.17 -0.04 1.64 1.97 2flfG1 LEU 101 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 2flfG1 LEU 101 HD23 0.11 -0.03 0.09 -0.04 0.89 1.02 2flfG1 SER 102 H 0.01 0.07 0.21 -0.55 8.46 8.20 2flfG1 SER 102 HA -0.01 0.26 0.74 -0.75 4.49 4.73 2flfG1 SER 102 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 2flfG1 SER 102 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 2flfG1 ARG 103 H -0.01 0.17 -0.05 -0.55 8.46 8.01 2flfG1 ARG 103 HA -0.06 0.20 0.57 -0.75 4.34 4.30 2flfG1 ARG 103 HB2 -0.02 -0.10 -0.18 -0.04 1.90 1.56 2flfG1 ARG 103 HB3 -0.03 0.01 -0.17 -0.04 1.80 1.56 2flfG1 ARG 103 HG2 -0.09 -0.05 0.00 -0.04 1.67 1.49 2flfG1 ARG 103 HG3 -0.05 0.42 -0.13 -0.04 1.67 1.87 2flfG1 ARG 103 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.02 2flfG1 ARG 103 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.09 2flfG1 LEU 104 H -0.05 0.68 0.18 -0.55 8.37 8.64 2flfG1 LEU 104 HA -0.02 0.10 0.82 -0.75 4.35 4.50 2flfG1 LEU 104 HB2 -0.05 0.05 -0.10 -0.04 1.64 1.50 2flfG1 LEU 104 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.64 2flfG1 LEU 104 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 2flfG1 LEU 104 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2flfG1 LEU 104 HD23 -0.04 -0.01 -0.34 -0.04 0.89 0.46 2flfG1 ARG 105 H -0.02 0.20 0.05 -0.55 8.46 8.13 2flfG1 ARG 105 HA -0.01 0.27 0.89 -0.75 4.34 4.74 2flfG1 ARG 105 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 2flfG1 ARG 105 HB3 -0.01 0.14 0.05 -0.04 1.80 1.94 2flfG1 ARG 105 HG2 -0.00 0.13 -0.03 -0.04 1.67 1.72 2flfG1 ARG 105 HG3 -0.01 -0.16 -0.42 -0.04 1.67 1.03 2flfG1 ARG 105 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2flfG1 ARG 105 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 2flfG1 PRO 106 HA -0.05 0.00 0.31 -0.51 4.44 4.19 2flfG1 PRO 106 HB2 -0.03 0.09 -0.21 -0.04 2.28 2.09 2flfG1 PRO 106 HB3 -0.04 -0.20 0.09 -0.04 2.02 1.82 2flfG1 PRO 106 HG2 -0.01 0.22 -0.10 -0.04 2.03 2.10 2flfG1 PRO 106 HG3 -0.03 -0.07 -0.05 -0.04 2.03 1.85 2flfG1 PRO 106 HD2 -0.01 0.28 0.05 -0.04 3.68 3.96 2flfG1 PRO 106 HD3 -0.02 0.20 0.12 -0.04 3.65 3.92 2flfG1 LEU 107 H -0.08 -0.16 0.22 -0.55 8.37 7.80 2flfG1 LEU 107 HA -0.07 0.28 0.82 -0.75 4.35 4.63 2flfG1 LEU 107 HB2 -0.15 -0.06 -0.06 -0.04 1.64 1.32 2flfG1 LEU 107 HB3 -0.13 0.01 0.09 -0.04 1.64 1.57 2flfG1 LEU 107 HG -0.24 -0.04 -0.10 -0.04 1.64 1.22 2flfG1 LEU 107 HD13 -0.72 -0.00 -0.03 -0.04 0.93 0.14 2flfG1 LEU 107 HD23 -0.12 0.07 -0.12 -0.04 0.89 0.69 2flfG1 ASP 108 H -0.06 -0.19 0.18 -0.55 8.40 7.78 2flfG1 ASP 108 HA -0.04 0.20 0.66 -0.75 4.63 4.70 2flfG1 ASP 108 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2flfG1 ASP 108 HB3 -0.04 0.11 0.10 -0.04 2.70 2.82 2flfG1 LEU 109 H -0.03 0.17 0.15 -0.55 8.37 8.12 2flfG1 LEU 109 HA -0.03 0.19 0.37 -0.75 4.35 4.12 2flfG1 LEU 109 HB2 -0.03 0.05 0.14 -0.04 1.64 1.76 2flfG1 LEU 109 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 2flfG1 LEU 109 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 2flfG1 LEU 109 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2flfG1 LEU 109 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2flfG1 GLU 110 H -0.02 0.10 -0.02 -0.55 8.60 8.11 2flfG1 GLU 110 HA -0.07 0.11 0.38 -0.75 4.29 3.97 2flfG1 GLU 110 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2flfG1 GLU 110 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 2flfG1 GLU 110 HG2 0.04 0.01 -0.26 -0.04 2.34 2.09 2flfG1 GLU 110 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2flfG1 GLY 111 H -0.02 0.03 -0.42 -0.55 8.43 7.47 2flfG1 GLY 111 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2flfG1 GLY 111 HA3 -0.01 0.01 0.21 -0.51 4.01 3.71 2flfG1 GLN 112 H -0.02 0.24 -0.34 -0.55 8.47 7.80 2flfG1 GLN 112 HA -0.00 0.21 0.30 -0.75 4.36 4.11 2flfG1 GLN 112 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.08 2flfG1 GLN 112 HB3 -0.02 -0.00 -0.06 -0.04 2.02 1.90 2flfG1 GLN 112 HG2 -0.02 0.05 -0.26 -0.04 2.40 2.12 2flfG1 GLN 112 HG3 -0.03 0.43 -0.24 -0.04 2.39 2.51 2flfG1 GLN 112 HE21 -0.03 -0.06 -0.07 -0.04 6.97 6.77 2flfG1 GLN 112 HE22 -0.03 0.33 -0.19 -0.04 7.69 7.75 2flfG1 HIS 113 H 0.00 0.37 -0.25 -0.55 8.41 7.98 2flfG1 HIS 113 HA -0.15 0.05 0.39 -0.75 4.63 4.17 2flfG1 HIS 113 HB2 -0.23 -0.01 0.06 -0.04 3.26 3.05 2flfG1 HIS 113 HB3 -0.47 0.07 0.15 -0.04 3.20 2.90 2flfG1 HIS 113 HD2 -0.25 -0.05 -0.03 -0.04 6.97 6.59 2flfG1 HIS 113 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.59 2flfG1 TYR 114 H -0.08 0.26 -0.13 -0.55 8.29 7.79 2flfG1 TYR 114 HA 0.01 0.20 0.80 -0.75 4.56 4.82 2flfG1 TYR 114 HB2 -0.07 -0.01 0.09 -0.04 3.06 3.03 2flfG1 TYR 114 HB3 -0.06 -0.02 -0.02 -0.04 2.98 2.84 2flfG1 TYR 114 HD2 -0.12 0.04 -0.02 -0.04 7.15 7.01 2flfG1 TYR 114 HE2 -0.20 -0.02 -0.03 -0.04 6.85 6.55 2flfG1 LEU 115 H 0.09 0.31 -0.06 -0.55 8.37 8.15 2flfG1 LEU 115 HA 0.06 0.10 0.85 -0.75 4.35 4.62 2flfG1 LEU 115 HB2 0.02 0.06 0.19 -0.04 1.64 1.87 2flfG1 LEU 115 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 2flfG1 LEU 115 HG 0.05 -0.08 -0.06 -0.04 1.64 1.51 2flfG1 LEU 115 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2flfG1 LEU 115 HD23 0.02 0.03 -0.29 -0.04 0.89 0.61 2flfG1 LYS 116 H 0.06 0.24 -0.22 -0.55 8.42 7.93 2flfG1 LYS 116 HA 0.02 0.09 0.36 -0.75 4.32 4.03 2flfG1 LYS 116 HB2 0.04 -0.02 0.09 -0.04 1.87 1.95 2flfG1 LYS 116 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 2flfG1 LYS 116 HG2 0.02 0.16 0.04 -0.04 1.46 1.63 2flfG1 LYS 116 HG3 0.04 0.02 -0.03 -0.04 1.46 1.46 2flfG1 LYS 116 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 2flfG1 LYS 116 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2flfG1 LYS 116 HE2 0.02 0.08 0.05 -0.04 2.99 3.10 2flfG1 LYS 116 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 2flfG1 GLU 117 H 0.08 0.13 -0.24 -0.55 8.60 8.03 2flfG1 GLU 117 HA 0.01 0.16 0.60 -0.75 4.29 4.31 2flfG1 GLU 117 HB2 0.05 0.05 -0.31 -0.04 2.09 1.84 2flfG1 GLU 117 HB3 0.12 -0.01 -0.01 -0.04 1.99 2.05 2flfG1 GLU 117 HG2 -0.02 -0.02 -0.32 -0.04 2.34 1.94 2flfG1 GLU 117 HG3 0.00 0.00 -0.10 -0.04 2.34 2.20 2flfG1 VAL 118 H -0.03 0.70 0.18 -0.55 8.24 8.55 2flfG1 VAL 118 HA -0.06 0.23 0.87 -0.75 4.13 4.41 2flfG1 VAL 118 HB -0.05 -0.04 0.18 -0.04 2.12 2.17 2flfG1 VAL 118 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.60 2flfG1 VAL 118 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 2flfG1 PRO 119 HA -0.14 0.09 0.62 -0.51 4.44 4.50 2flfG1 PRO 119 HB2 -0.20 0.06 -0.02 -0.04 2.28 2.08 2flfG1 PRO 119 HB3 -0.36 0.01 0.09 -0.04 2.02 1.72 2flfG1 PRO 119 HG2 -0.23 -0.06 0.17 -0.04 2.03 1.87 2flfG1 PRO 119 HG3 -0.60 0.09 0.11 -0.04 2.03 1.59 2flfG1 PRO 119 HD2 -0.21 0.13 0.28 -0.04 3.68 3.84 2flfG1 PRO 119 HD3 -0.69 0.24 0.15 -0.04 3.65 3.31 2flfG1 VAL 120 H -0.08 0.52 0.19 -0.55 8.24 8.32 2flfG1 VAL 120 HA -0.09 0.01 0.82 -0.75 4.13 4.12 2flfG1 VAL 120 HB -0.05 0.03 -0.14 -0.04 2.12 1.91 2flfG1 VAL 120 HG13 -0.08 0.06 -0.15 -0.04 0.97 0.75 2flfG1 VAL 120 HG23 -0.07 -0.02 -0.32 -0.04 0.95 0.50 2flfG1 LEU 121 H -0.08 0.69 0.30 -0.55 8.37 8.74 2flfG1 LEU 121 HA -0.06 0.17 0.99 -0.75 4.35 4.70 2flfG1 LEU 121 HB2 -0.09 0.01 0.22 -0.04 1.64 1.74 2flfG1 LEU 121 HB3 -0.08 -0.11 -0.04 -0.04 1.64 1.38 2flfG1 LEU 121 HG -0.10 0.09 -0.19 -0.04 1.64 1.40 2flfG1 LEU 121 HD13 -0.13 -0.03 -0.21 -0.04 0.93 0.53 2flfG1 LEU 121 HD23 -0.08 0.03 -0.14 -0.04 0.89 0.65 2flfG1 ALA 122 H -0.04 0.19 0.02 -0.55 8.40 8.02 2flfG1 ALA 122 HA -0.01 0.15 0.76 -0.75 4.34 4.49 2flfG1 ALA 122 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2flfG1 PRO 123 HA -0.02 0.14 0.31 -0.51 4.44 4.35 2flfG1 PRO 123 HB2 -0.02 0.01 0.15 -0.04 2.28 2.37 2flfG1 PRO 123 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.94 2flfG1 PRO 123 HG2 -0.11 0.03 -0.06 -0.04 2.03 1.85 2flfG1 PRO 123 HG3 -0.08 0.03 -0.10 -0.04 2.03 1.84 2flfG1 PRO 123 HD2 -0.02 0.16 0.05 -0.04 3.68 3.83 2flfG1 PRO 123 HD3 -0.05 0.27 -0.45 -0.04 3.65 3.39 2flfG1 ALA 128 HA 0.11 -0.05 0.16 -0.75 4.34 3.81 2flfG1 ALA 128 HB3 0.14 -0.02 0.05 -0.04 1.41 1.54 2flfG1 THR 129 H 0.06 0.09 0.16 -0.55 8.28 8.04 2flfG1 THR 129 HA 0.04 0.18 0.51 -0.75 4.39 4.37 2flfG1 THR 129 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 2flfG1 THR 129 HG23 0.05 0.05 0.01 -0.04 1.22 1.29 2flfG1 GLU 130 H 0.02 0.20 0.16 -0.55 8.60 8.43 2flfG1 GLU 130 HA 0.01 0.11 0.32 -0.75 4.29 3.96 2flfG1 GLU 130 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 2flfG1 GLU 130 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 2flfG1 GLU 130 HG2 0.02 -0.06 0.14 -0.04 2.34 2.40 2flfG1 GLU 130 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 2flfG1 GLU 131 H 0.00 -0.00 -0.39 -0.55 8.60 7.66 2flfG1 GLU 131 HA -0.02 0.16 0.47 -0.75 4.29 4.15 2flfG1 ALA 132 H -0.03 0.06 -0.01 -0.55 8.40 7.88 2flfG1 ALA 132 HA -0.08 0.04 0.32 -0.75 4.34 3.87 2flfG1 ALA 132 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2flfG1 ALA 133 H -0.05 0.40 -0.44 -0.55 8.40 7.76 2flfG1 ALA 133 HA -0.16 -0.02 0.33 -0.75 4.34 3.74 2flfG1 ALA 133 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 2flfG1 LEU 134 H -0.06 0.44 -0.13 -0.55 8.37 8.07 2flfG1 LEU 134 HA -0.07 0.07 0.43 -0.75 4.35 4.03 2flfG1 LEU 134 HB2 -0.04 0.12 0.14 -0.04 1.64 1.82 2flfG1 LEU 134 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 2flfG1 LEU 134 HG -0.03 0.02 0.05 -0.04 1.64 1.64 2flfG1 LEU 134 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2flfG1 LEU 134 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2flfG1 SER 135 H -0.09 0.25 -0.39 -0.55 8.46 7.68 2flfG1 SER 135 HA -0.07 0.06 0.39 -0.75 4.49 4.10 2flfG1 SER 135 HB2 -0.07 -0.03 -0.02 -0.04 3.95 3.79 2flfG1 SER 135 HB3 -0.11 0.13 0.19 -0.04 3.93 4.09 2flfG1 VAL 136 H -0.21 0.65 0.03 -0.55 8.24 8.16 2flfG1 VAL 136 HA -0.24 0.05 0.29 -0.75 4.13 3.49 2flfG1 VAL 136 HB -0.51 0.04 -0.02 -0.04 2.12 1.60 2flfG1 VAL 136 HG13 -0.88 -0.01 -0.17 -0.04 0.97 -0.13 2flfG1 VAL 136 HG23 -0.46 0.07 -0.06 -0.04 0.95 0.46 2flfG1 ALA 137 H -0.20 0.38 -0.37 -0.55 8.40 7.67 2flfG1 ALA 137 HA -0.18 0.02 0.28 -0.75 4.34 3.71 2flfG1 ALA 137 HB3 -0.13 0.02 -0.09 -0.04 1.41 1.17 2flfG1 GLU 138 H -0.09 0.41 -0.29 -0.55 8.60 8.09 2flfG1 GLU 138 HA -0.04 0.10 0.53 -0.75 4.29 4.12 2flfG1 GLU 138 HB2 -0.05 0.06 0.14 -0.04 2.09 2.20 2flfG1 GLU 138 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2flfG1 GLU 138 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 2flfG1 GLU 138 HG3 -0.05 0.33 0.10 -0.04 2.34 2.68 2flfG1 ALA 139 H -0.08 0.41 -0.27 -0.55 8.40 7.90 2flfG1 ALA 139 HA 0.05 0.04 0.51 -0.75 4.34 4.19 2flfG1 ALA 139 HB3 -0.08 0.02 0.08 -0.04 1.41 1.38 2flfG1 LEU 140 H -0.08 0.43 -0.17 -0.55 8.37 8.00 2flfG1 LEU 140 HA 0.00 0.23 0.56 -0.75 4.35 4.39 2flfG1 LEU 140 HB2 -0.12 0.04 0.00 -0.04 1.64 1.52 2flfG1 LEU 140 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 2flfG1 LEU 140 HG -0.15 0.14 -0.09 -0.04 1.64 1.50 2flfG1 LEU 140 HD13 -0.26 -0.06 -0.25 -0.04 0.93 0.32 2flfG1 LEU 140 HD23 -0.04 0.01 -0.33 -0.04 0.89 0.49 2flfG1 ARG 141 H -0.01 0.24 -0.74 -0.55 8.46 7.40 2flfG1 ARG 141 HA -0.03 0.05 0.70 -0.75 4.34 4.31 2flfG1 ARG 141 HB2 -0.02 0.21 0.11 -0.04 1.90 2.15 2flfG1 ARG 141 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.72 2flfG1 ARG 141 HG2 -0.03 -0.04 0.16 -0.04 1.67 1.73 2flfG1 ARG 141 HG3 -0.04 0.30 0.13 -0.04 1.67 2.02 2flfG1 ARG 141 HD2 -0.02 -0.05 0.09 -0.04 3.22 3.19 2flfG1 ARG 141 HD3 -0.02 -0.12 0.07 -0.04 3.22 3.11 2flfG1 GLU 142 H -0.00 0.28 -0.12 -0.55 8.60 8.22 2flfG1 GLU 142 HA -0.15 0.15 0.91 -0.75 4.29 4.44 2flfG1 GLU 142 HB2 -0.14 0.07 0.07 -0.04 2.09 2.05 2flfG1 GLU 142 HB3 -0.31 -0.07 0.16 -0.04 1.99 1.73 2flfG1 GLU 142 HG2 -0.07 0.06 -0.15 -0.04 2.34 2.14 2flfG1 GLU 142 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.12 2flfG1 HIS 143 H 0.01 0.21 0.12 -0.55 8.41 8.21 2flfG1 HIS 143 HA -0.01 0.09 0.82 -0.75 4.63 4.77 2flfG1 HIS 143 HB2 -0.04 0.16 0.14 -0.04 3.26 3.47 2flfG1 HIS 143 HB3 -0.02 -0.07 0.26 -0.04 3.20 3.32 2flfG1 HIS 143 HD2 -0.02 0.08 0.17 -0.04 6.97 7.17 2flfG1 HIS 143 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.61 2flfG1 ARG 144 H 0.07 0.14 0.22 -0.55 8.46 8.34 2flfG1 ARG 144 HA 0.00 0.22 0.78 -0.75 4.34 4.58 2flfG1 ARG 144 HB2 0.03 0.06 0.15 -0.04 1.90 2.09 2flfG1 ARG 144 HB3 -0.02 -0.06 0.20 -0.04 1.80 1.89 2flfG1 ARG 144 HG2 0.00 0.06 -0.11 -0.04 1.67 1.58 2flfG1 ARG 144 HG3 0.03 0.05 0.04 -0.04 1.67 1.74 2flfG1 ARG 144 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 2flfG1 ARG 144 HD3 0.02 0.00 0.07 -0.04 3.22 3.27 2flfG1 ALA 145 H 0.05 0.18 0.00 -0.55 8.40 8.08 2flfG1 ALA 145 HA -0.01 0.41 0.84 -0.75 4.34 4.83 2flfG1 ALA 145 HB3 -0.02 -0.05 -0.01 -0.04 1.41 1.29 2flfG1 CYS 146 H -0.02 0.26 0.26 -0.55 8.50 8.46 2flfG1 CYS 146 HA -0.07 0.11 0.33 -0.75 4.58 4.19 2flfG1 CYS 146 HB2 -0.09 0.08 0.13 -0.04 2.97 3.05 2flfG1 CYS 146 HB3 -0.09 0.26 0.29 -0.04 2.97 3.39 2flfG1 LEU 147 H -0.08 0.65 0.32 -0.55 8.37 8.71 2flfG1 LEU 147 HA -0.05 0.25 1.12 -0.75 4.35 4.91 2flfG1 LEU 147 HB2 -0.09 0.01 0.02 -0.04 1.64 1.54 2flfG1 LEU 147 HB3 -0.11 0.06 -0.12 -0.04 1.64 1.43 2flfG1 LEU 147 HG -0.07 -0.08 -0.44 -0.04 1.64 1.02 2flfG1 LEU 147 HD13 -0.08 0.01 -0.17 -0.04 0.93 0.65 2flfG1 LEU 147 HD23 -0.10 0.02 -0.31 -0.04 0.89 0.46 2flfG1 LEU 148 H -0.05 0.89 0.11 -0.55 8.37 8.77 2flfG1 LEU 148 HA -0.08 0.12 0.83 -0.75 4.35 4.47 2flfG1 LEU 148 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.59 2flfG1 LEU 148 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.37 2flfG1 LEU 148 HG -0.08 0.02 -0.15 -0.04 1.64 1.39 2flfG1 LEU 148 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 2flfG1 LEU 148 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.62 2flfG1 ARG 149 H -0.09 0.57 0.11 -0.55 8.46 8.50 2flfG1 ARG 149 HA -0.31 -0.01 0.25 -0.75 4.34 3.52 2flfG1 ARG 149 HB2 -0.13 0.20 0.02 -0.04 1.90 1.95 2flfG1 ARG 149 HB3 -0.04 -0.04 0.16 -0.04 1.80 1.84 2flfG1 ARG 149 HG2 -0.02 -0.09 -0.29 -0.04 1.67 1.24 2flfG1 ARG 149 HG3 -0.62 -0.03 -0.14 -0.04 1.67 0.83 2flfG1 ARG 149 HD2 0.10 -0.09 0.00 -0.04 3.22 3.19 2flfG1 ARG 149 HD3 0.37 -0.09 0.01 -0.04 3.22 3.46 2flfG1 GLY 150 H -0.46 0.17 0.08 -0.55 8.43 7.68 2flfG1 GLY 150 HA2 0.12 -0.05 0.40 -0.51 4.01 3.97 2flfG1 GLY 150 HA3 0.17 0.07 0.78 -0.51 4.01 4.52 2flfG1 HIS 151 H 0.56 0.22 -0.26 -0.55 8.41 8.38 2flfG1 HIS 151 HA 0.17 -0.02 0.37 -0.75 4.63 4.39 2flfG1 HIS 151 HB2 0.10 0.05 0.09 -0.04 3.26 3.47 2flfG1 HIS 151 HB3 0.20 -0.10 0.14 -0.04 3.20 3.39 2flfG1 HIS 151 HD2 0.19 -0.04 -0.00 -0.04 6.97 7.07 2flfG1 HIS 151 HE1 0.06 -0.01 0.02 -0.04 7.75 7.78 2flfG1 GLY 152 H 0.14 -0.02 0.04 -0.55 8.43 8.04 2flfG1 GLY 152 HA2 -0.17 0.26 0.96 -0.51 4.01 4.55 2flfG1 GLY 152 HA3 -0.57 0.22 0.52 -0.51 4.01 3.67 2flfG1 ALA 153 H -0.24 0.50 0.31 -0.55 8.40 8.43 2flfG1 ALA 153 HA -0.08 0.28 1.08 -0.75 4.34 4.86 2flfG1 ALA 153 HB3 -0.09 -0.02 -0.00 -0.04 1.41 1.25 2flfG1 PHE 154 H 0.13 0.41 0.22 -0.55 8.34 8.54 2flfG1 PHE 154 HA -0.14 0.34 1.20 -0.75 4.62 5.26 2flfG1 PHE 154 HB2 -0.21 0.02 -0.00 -0.04 3.15 2.91 2flfG1 PHE 154 HB3 -0.23 0.05 -0.08 -0.04 3.06 2.75 2flfG1 PHE 154 HD2 -0.35 0.03 -0.20 -0.04 7.28 6.72 2flfG1 PHE 154 HE2 -0.34 -0.01 -0.17 -0.04 7.38 6.81 2flfG1 PHE 154 HZ -0.41 -0.04 -0.12 -0.04 7.32 6.71 2flfG1 ALA 155 H -0.01 0.45 0.39 -0.55 8.40 8.69 2flfG1 ALA 155 HA -0.02 0.30 1.10 -0.75 4.34 4.97 2flfG1 ALA 155 HB3 -0.06 -0.05 0.05 -0.04 1.41 1.32 2flfG1 VAL 156 H -0.03 0.52 0.35 -0.55 8.24 8.52 2flfG1 VAL 156 HA -0.02 0.28 1.26 -0.75 4.13 4.89 2flfG1 VAL 156 HB -0.02 -0.02 0.14 -0.04 2.12 2.17 2flfG1 VAL 156 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 2flfG1 VAL 156 HG23 -0.05 0.07 -0.20 -0.04 0.95 0.72 2flfG1 GLY 157 H 0.02 0.47 0.20 -0.55 8.43 8.58 2flfG1 GLY 157 HA2 -0.03 0.07 0.85 -0.51 4.01 4.40 2flfG1 GLY 157 HA3 0.01 0.25 0.39 -0.51 4.01 4.15 2flfG1 LEU 158 H -0.01 0.10 0.16 -0.55 8.37 8.08 2flfG1 LEU 158 HA 0.03 0.18 1.06 -0.75 4.35 4.87 2flfG1 LEU 158 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 2flfG1 LEU 158 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2flfG1 LEU 158 HG -0.00 -0.06 -0.37 -0.04 1.64 1.16 2flfG1 LEU 158 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2flfG1 LEU 158 HD23 0.01 0.04 -0.18 -0.04 0.89 0.72 2flfG1 LYS 159 H 0.00 -0.07 0.01 -0.55 8.42 7.81 2flfG1 LYS 159 HA 0.01 0.07 0.36 -0.75 4.32 4.01 2flfG1 LYS 159 HB2 0.01 -0.02 -0.15 -0.04 1.87 1.66 2flfG1 LYS 159 HB3 0.01 -0.10 -0.19 -0.04 1.79 1.47 2flfG1 LYS 159 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2flfG1 LYS 159 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2flfG1 LYS 159 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 2flfG1 LYS 159 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2flfG1 LYS 159 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2flfG1 LYS 159 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2flfG1 GLU 160 H 0.02 0.08 0.14 -0.55 8.60 8.29 2flfG1 GLU 160 HA 0.02 0.22 0.40 -0.75 4.29 4.19 2flfG1 GLU 160 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 2flfG1 GLU 160 HB3 0.02 -0.09 0.09 -0.04 1.99 1.96 2flfG1 GLU 160 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2flfG1 GLU 160 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2flfG1 ALA 161 H 0.02 0.02 -0.08 -0.55 8.40 7.81 2flfG1 ALA 161 HA 0.03 0.18 0.48 -0.75 4.34 4.27 2flfG1 ALA 161 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2flfG1 PRO 162 HA 0.08 0.17 0.36 -0.51 4.44 4.54 2flfG1 PRO 162 HB2 0.15 -0.02 0.03 -0.04 2.28 2.40 2flfG1 PRO 162 HB3 0.09 0.25 0.22 -0.04 2.02 2.54 2flfG1 PRO 162 HG2 0.08 -0.15 0.08 -0.04 2.03 2.00 2flfG1 PRO 162 HG3 0.06 0.09 0.12 -0.04 2.03 2.26 2flfG1 PRO 162 HD2 0.04 -0.04 0.28 -0.04 3.68 3.92 2flfG1 PRO 162 HD3 0.04 0.35 0.35 -0.04 3.65 4.35 2flfG1 GLU 163 H 0.07 0.07 -0.38 -0.55 8.60 7.81 2flfG1 GLU 163 HA 0.10 0.10 0.39 -0.75 4.29 4.13 2flfG1 GLU 163 HB2 0.04 0.02 -0.07 -0.04 2.09 2.04 2flfG1 GLU 163 HB3 0.06 0.11 -0.02 -0.04 1.99 2.09 2flfG1 GLU 163 HG2 0.06 -0.03 -0.21 -0.04 2.34 2.12 2flfG1 GLU 163 HG3 0.09 -0.02 -0.08 -0.04 2.34 2.29 2flfG1 GLU 164 H 0.04 0.17 -0.14 -0.55 8.60 8.11 2flfG1 GLU 164 HA 0.01 0.08 0.44 -0.75 4.29 4.07 2flfG1 GLU 164 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 2flfG1 GLU 164 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 2flfG1 GLU 164 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2flfG1 GLU 164 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2flfG1 ALA 165 H 0.03 0.57 -0.30 -0.55 8.40 8.16 2flfG1 ALA 165 HA 0.01 -0.08 0.48 -0.75 4.34 3.99 2flfG1 ALA 165 HB3 0.05 0.13 -0.24 -0.04 1.41 1.31 2flfG1 LEU 166 H 0.03 0.50 -0.18 -0.55 8.37 8.17 2flfG1 LEU 166 HA -0.00 0.07 0.44 -0.75 4.35 4.10 2flfG1 LEU 166 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 2flfG1 LEU 166 HB3 -0.03 0.11 0.13 -0.04 1.64 1.81 2flfG1 LEU 166 HG -0.18 -0.05 -0.19 -0.04 1.64 1.18 2flfG1 LEU 166 HD13 -0.16 0.00 -0.05 -0.04 0.93 0.68 2flfG1 LEU 166 HD23 -0.43 -0.02 -0.22 -0.04 0.89 0.18 2flfG1 LEU 167 H -0.00 0.39 -0.23 -0.55 8.37 7.99 2flfG1 LEU 167 HA 0.04 0.07 0.45 -0.75 4.35 4.15 2flfG1 LEU 167 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 2flfG1 LEU 167 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2flfG1 LEU 167 HG -0.03 0.08 0.04 -0.04 1.64 1.69 2flfG1 LEU 167 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2flfG1 LEU 167 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.71 2flfG1 GLU 168 H -0.01 0.17 -0.67 -0.55 8.60 7.55 2flfG1 GLU 168 HA -0.08 0.05 0.47 -0.75 4.29 3.98 2flfG1 GLU 168 HB2 -0.04 0.18 0.22 -0.04 2.09 2.41 2flfG1 GLU 168 HB3 -0.04 0.04 0.23 -0.04 1.99 2.17 2flfG1 GLU 168 HG2 -0.16 0.07 -0.03 -0.04 2.34 2.19 2flfG1 GLU 168 HG3 -0.15 -0.00 0.08 -0.04 2.34 2.22 2flfG1 ALA 169 H -0.02 0.53 -0.16 -0.55 8.40 8.20 2flfG1 ALA 169 HA -0.06 0.08 0.12 -0.75 4.34 3.72 2flfG1 ALA 169 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.27 2flfG1 TYR 170 H 0.05 0.59 -0.16 -0.55 8.29 8.22 2flfG1 TYR 170 HA -0.14 -0.01 0.31 -0.75 4.56 3.97 2flfG1 TYR 170 HB2 -0.22 0.00 0.08 -0.04 3.06 2.88 2flfG1 TYR 170 HB3 -0.13 0.09 0.13 -0.04 2.98 3.02 2flfG1 TYR 170 HD2 -0.14 0.05 -0.03 -0.04 7.15 6.99 2flfG1 TYR 170 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.62 2flfG1 GLY 171 H -0.07 0.46 -0.44 -0.55 8.43 7.83 2flfG1 GLY 171 HA2 -0.46 -0.01 0.42 -0.51 4.01 3.46 2flfG1 GLY 171 HA3 -0.18 0.11 0.30 -0.51 4.01 3.72 2flfG1 LEU 172 H -0.19 0.62 -0.15 -0.55 8.37 8.11 2flfG1 LEU 172 HA -0.15 -0.04 0.38 -0.75 4.35 3.79 2flfG1 LEU 172 HB2 -0.12 0.19 0.23 -0.04 1.64 1.89 2flfG1 LEU 172 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 2flfG1 LEU 172 HG -0.25 0.12 0.04 -0.04 1.64 1.52 2flfG1 LEU 172 HD13 -0.10 0.01 0.04 -0.04 0.93 0.83 2flfG1 LEU 172 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.55 2flfG1 MET 173 H -0.17 0.64 -0.11 -0.55 8.47 8.27 2flfG1 MET 173 HA -0.11 0.01 0.36 -0.75 4.52 4.04 2flfG1 MET 173 HB2 -0.11 0.03 0.03 -0.04 2.15 2.06 2flfG1 MET 173 HB3 -0.21 0.19 0.10 -0.04 2.03 2.07 2flfG1 MET 173 HG2 -0.08 -0.02 -0.07 -0.04 2.63 2.42 2flfG1 MET 173 HG3 -0.10 -0.04 -0.19 -0.04 2.56 2.19 2flfG1 MET 173 HE3 -0.08 0.01 -0.15 -0.04 2.10 1.84 2flfG1 THR 174 H -0.33 0.50 -0.31 -0.55 8.28 7.58 2flfG1 THR 174 HA -0.17 -0.02 0.40 -0.75 4.39 3.85 2flfG1 THR 174 HB -0.41 0.23 0.26 -0.04 4.32 4.35 2flfG1 THR 174 HG23 -0.14 -0.03 -0.15 -0.04 1.22 0.86 2flfG1 THR 175 H -0.14 0.48 -0.16 -0.55 8.28 7.92 2flfG1 THR 175 HA -0.05 -0.03 0.45 -0.75 4.39 4.00 2flfG1 THR 175 HB -0.03 0.19 0.13 -0.04 4.32 4.56 2flfG1 THR 175 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.04 2flfG1 LEU 176 H -0.08 0.70 -0.12 -0.55 8.37 8.32 2flfG1 LEU 176 HA -0.04 -0.00 0.38 -0.75 4.35 3.93 2flfG1 LEU 176 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 2flfG1 LEU 176 HB3 -0.07 0.18 0.19 -0.04 1.64 1.90 2flfG1 LEU 176 HG -0.06 -0.05 -0.29 -0.04 1.64 1.19 2flfG1 LEU 176 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 2flfG1 LEU 176 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 2flfG1 GLU 177 H -0.08 0.50 -0.22 -0.55 8.60 8.26 2flfG1 GLU 177 HA -0.06 -0.06 0.40 -0.75 4.29 3.82 2flfG1 GLU 177 HB2 -0.06 0.02 0.09 -0.04 2.09 2.09 2flfG1 GLU 177 HB3 -0.07 0.16 0.08 -0.04 1.99 2.12 2flfG1 GLU 177 HG2 -0.04 0.10 -0.01 -0.04 2.34 2.34 2flfG1 GLU 177 HG3 -0.05 0.02 -0.10 -0.04 2.34 2.17 2flfG1 GLU 178 H -0.06 0.42 -0.27 -0.55 8.60 8.14 2flfG1 GLU 178 HA -0.06 0.05 0.46 -0.75 4.29 3.98 2flfG1 GLU 178 HB2 -0.05 0.12 0.15 -0.04 2.09 2.27 2flfG1 GLU 178 HB3 -0.04 0.07 0.22 -0.04 1.99 2.19 2flfG1 GLU 178 HG2 -0.04 -0.08 -0.16 -0.04 2.34 2.02 2flfG1 GLU 178 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 2flfG1 SER 179 H -0.05 0.70 0.03 -0.55 8.46 8.60 2flfG1 SER 179 HA -0.06 -0.10 0.39 -0.75 4.49 3.98 2flfG1 SER 179 HB2 -0.04 0.19 0.14 -0.04 3.95 4.20 2flfG1 SER 179 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.81 2flfG1 ALA 180 H -0.06 0.60 -0.20 -0.55 8.40 8.19 2flfG1 ALA 180 HA -0.06 0.03 0.32 -0.75 4.34 3.88 2flfG1 ALA 180 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 2flfG1 GLN 181 H -0.12 0.48 -0.39 -0.55 8.47 7.89 2flfG1 GLN 181 HA -0.30 -0.01 0.51 -0.75 4.36 3.80 2flfG1 GLN 181 HB2 -0.18 0.14 0.22 -0.04 2.15 2.29 2flfG1 GLN 181 HB3 -0.46 -0.08 0.05 -0.04 2.02 1.49 2flfG1 GLN 181 HG2 -0.14 -0.17 0.05 -0.04 2.40 2.10 2flfG1 GLN 181 HG3 -0.10 0.73 0.20 -0.04 2.39 3.17 2flfG1 GLN 181 HE21 -0.00 0.05 0.01 -0.04 6.97 6.98 2flfG1 GLN 181 HE22 -0.04 -0.12 0.03 -0.04 7.69 7.51 2flfG1 ILE 182 H -0.12 0.59 0.00 -0.55 8.25 8.17 2flfG1 ILE 182 HA -0.04 -0.00 0.40 -0.75 4.18 3.78 2flfG1 ILE 182 HB -0.07 0.07 0.16 -0.04 1.89 2.01 2flfG1 ILE 182 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.45 2flfG1 ILE 182 HG13 -0.06 0.25 0.07 -0.04 1.21 1.43 2flfG1 ILE 182 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2flfG1 ILE 182 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2flfG1 LEU 183 H -0.08 0.46 -0.36 -0.55 8.37 7.84 2flfG1 LEU 183 HA -0.03 0.01 0.36 -0.75 4.35 3.94 2flfG1 LEU 183 HB2 -0.03 0.21 0.19 -0.04 1.64 1.98 2flfG1 LEU 183 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2flfG1 LEU 183 HG -0.06 0.28 -0.05 -0.04 1.64 1.77 2flfG1 LEU 183 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2flfG1 LEU 183 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 2flfG1 LEU 184 H -0.05 0.48 -0.02 -0.55 8.37 8.23 2flfG1 LEU 184 HA 0.08 0.00 0.35 -0.75 4.35 4.03 2flfG1 LEU 184 HB2 -0.04 0.06 0.18 -0.04 1.64 1.80 2flfG1 LEU 184 HB3 -0.22 0.04 0.25 -0.04 1.64 1.67 2flfG1 LEU 184 HG 0.19 -0.03 -0.16 -0.04 1.64 1.59 2flfG1 LEU 184 HD13 0.08 -0.00 0.02 -0.04 0.93 0.99 2flfG1 LEU 184 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2flfG1 TYR 185 H -0.16 0.53 0.02 -0.55 8.29 8.13 2flfG1 TYR 185 HA 0.09 -0.03 0.37 -0.75 4.56 4.25 2flfG1 TYR 185 HB2 0.06 0.05 0.11 -0.04 3.06 3.23 2flfG1 TYR 185 HB3 0.07 -0.03 0.02 -0.04 2.98 3.00 2flfG1 TYR 185 HD2 0.04 -0.05 -0.02 -0.04 7.15 7.08 2flfG1 TYR 185 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82 2flfG1 HIS 186 H 0.24 0.62 -0.22 -0.55 8.41 8.50 2flfG1 HIS 186 HA 0.08 -0.08 0.43 -0.75 4.63 4.31 2flfG1 HIS 186 HB2 0.02 -0.14 0.14 -0.04 3.26 3.23 2flfG1 HIS 186 HB3 0.04 0.44 0.33 -0.04 3.20 3.96 2flfG1 HIS 186 HD2 0.00 -0.04 0.02 -0.04 6.97 6.91 2flfG1 HIS 186 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 2flfG1 ARG 187 H 0.21 0.68 -0.12 -0.55 8.46 8.68 2flfG1 ARG 187 HA -0.08 -0.07 0.48 -0.75 4.34 3.92 2flfG1 ARG 187 HB2 0.16 -0.02 0.07 -0.04 1.90 2.07 2flfG1 ARG 187 HB3 0.12 0.12 0.23 -0.04 1.80 2.23 2flfG1 ARG 187 HG2 0.07 -0.00 -0.15 -0.04 1.67 1.54 2flfG1 ARG 187 HG3 0.04 -0.09 0.00 -0.04 1.67 1.58 2flfG1 ARG 187 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 2flfG1 ARG 187 HD3 0.10 -0.01 -0.03 -0.04 3.22 3.24 2flfG1 LEU 188 H 0.15 0.76 0.13 -0.55 8.37 8.87 2flfG1 LEU 188 HA 0.07 -0.03 0.29 -0.75 4.35 3.92 2flfG1 LEU 188 HB2 0.18 0.05 0.12 -0.04 1.64 1.95 2flfG1 LEU 188 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 2flfG1 LEU 188 HG 0.19 0.25 -0.16 -0.04 1.64 1.87 2flfG1 LEU 188 HD13 0.24 -0.03 -0.07 -0.04 0.93 1.03 2flfG1 LEU 188 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.90 2flfG1 TRP 189 H 0.28 0.63 -0.23 -0.55 7.97 8.10 2flfG1 TRP 189 HA -0.01 0.01 0.41 -0.75 4.62 4.27 2flfG1 TRP 189 HB2 0.00 -0.08 0.07 -0.04 3.23 3.18 2flfG1 TRP 189 HB3 -0.01 0.09 0.15 -0.04 3.23 3.41 2flfG1 TRP 189 HD1 -0.05 0.04 -0.33 -0.04 7.22 6.83 2flfG1 TRP 189 HE1 -0.01 -0.04 -0.05 -0.04 10.20 10.05 2flfG1 TRP 189 HE3 -0.01 -0.01 -0.00 -0.04 7.59 7.53 2flfG1 TRP 189 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.36 2flfG1 TRP 189 HZ3 -0.01 -0.03 -0.00 -0.04 7.13 7.04 2flfG1 TRP 189 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 2flfG1 GLN 190 H 0.24 0.54 0.06 -0.55 8.47 8.76 2flfG1 GLN 190 HA 0.22 -0.03 0.44 -0.75 4.36 4.25 2flfG1 GLN 190 HB2 -0.04 -0.02 0.20 -0.04 2.15 2.24 2flfG1 GLN 190 HB3 -0.12 0.02 0.32 -0.04 2.02 2.21 2flfG1 GLN 190 HG2 -0.01 -0.00 -0.08 -0.04 2.40 2.27 2flfG1 GLN 190 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.34 2flfG1 GLN 190 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 2flfG1 GLN 190 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 2flfG1 GLY 191 H -0.01 0.24 0.11 -0.55 8.43 8.22 2flfG1 GLY 191 HA2 -0.01 -0.08 0.28 -0.51 4.01 3.69 2flfG1 GLY 191 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 2flfG1 ALA 192 H -0.06 0.31 -1.08 -0.55 8.40 7.02 2flfG1 ALA 192 HA -0.07 -0.02 0.37 -0.75 4.34 3.87 2flfG1 ALA 192 HB3 -0.14 0.05 0.16 -0.04 1.41 1.44