============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 28 0.840 9.749 70.872 -57.582 -99.200 -91.000 TYR 36 0.840 7.952 56.780 -33.578 -99.200 -91.000 PHE 50 1.000 5.661 69.422 -41.563 -99.200 -91.000 PHE 54 1.000 5.572 73.552 -45.218 -99.200 -91.000 PHE 62 1.000 4.437 58.141 -35.474 -99.200 -91.000 PHE 79 1.000 -4.882 56.851 -37.389 -99.200 -91.000 HIS 89 0.900 8.277 47.051 -38.777 -99.200 -91.000 PHE 91 1.000 8.829 42.928 -36.711 -99.200 -91.000 PHE 112 1.000 -0.268 54.060 -46.870 -99.200 -91.000 HIS 119 0.900 16.810 47.095 -42.866 -99.200 -91.000 PHE 125 1.000 16.171 37.376 -37.982 -99.200 -91.000 TYR 145 0.840 -0.940 45.556 -48.825 -99.200 -91.000 PHE 167 1.000 -1.418 54.934 -52.769 -99.200 -91.000 PHE 186 1.000 7.396 46.065 -61.069 -99.200 -91.000 TYR 197 0.840 16.551 64.167 -45.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1fB1 ASP 10 HA 0.08 -0.06 0.18 -0.75 4.63 4.08 3g1fB1 ASP 10 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 3g1fB1 ASP 10 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 3g1fB1 VAL 11 H 0.14 0.19 0.04 -0.55 8.24 8.06 3g1fB1 VAL 11 HA 0.06 0.17 0.94 -0.75 4.13 4.55 3g1fB1 VAL 11 HB 0.16 -0.00 0.03 -0.04 2.12 2.27 3g1fB1 VAL 11 HG13 0.07 -0.00 -0.24 -0.04 0.97 0.75 3g1fB1 VAL 11 HG23 0.21 -0.00 -0.22 -0.04 0.95 0.90 3g1fB1 MET 12 H 0.05 0.16 0.09 -0.55 8.47 8.21 3g1fB1 MET 12 HA 0.04 0.00 0.36 -0.75 4.52 4.17 3g1fB1 MET 12 HB2 0.04 0.05 0.08 -0.04 2.15 2.27 3g1fB1 MET 12 HB3 0.05 -0.13 0.07 -0.04 2.03 1.97 3g1fB1 MET 12 HG2 0.06 0.11 -0.31 -0.04 2.63 2.45 3g1fB1 MET 12 HG3 0.05 -0.06 0.00 -0.04 2.56 2.51 3g1fB1 MET 12 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.04 3g1fB1 ASN 13 H 0.04 0.11 0.21 -0.55 8.53 8.35 3g1fB1 ASN 13 HA 0.04 0.05 0.39 -0.75 4.76 4.48 3g1fB1 ASN 13 HB2 0.06 0.25 -0.15 -0.04 2.88 3.00 3g1fB1 ASN 13 HB3 0.04 -0.05 0.24 -0.04 2.79 2.97 3g1fB1 ASN 13 HD21 0.07 0.01 0.04 -0.04 7.03 7.10 3g1fB1 ASN 13 HD22 0.05 -0.16 0.11 -0.04 7.74 7.71 3g1fB1 ARG 14 H 0.05 0.59 -0.45 -0.55 8.46 8.10 3g1fB1 ARG 14 HA 0.06 0.06 0.37 -0.75 4.34 4.09 3g1fB1 ARG 14 HB2 0.01 0.17 0.03 -0.04 1.90 2.07 3g1fB1 ARG 14 HB3 0.01 -0.13 0.29 -0.04 1.80 1.93 3g1fB1 ARG 14 HG2 0.04 0.14 0.14 -0.04 1.67 1.94 3g1fB1 ARG 14 HG3 0.03 -0.11 -0.14 -0.04 1.67 1.41 3g1fB1 ARG 14 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 3g1fB1 ARG 14 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3g1fB1 LEU 15 H 0.04 0.45 -0.42 -0.55 8.37 7.89 3g1fB1 LEU 15 HA 0.01 0.13 1.01 -0.75 4.35 4.75 3g1fB1 LEU 15 HB2 0.01 0.08 -0.06 -0.04 1.64 1.63 3g1fB1 LEU 15 HB3 0.04 0.14 0.04 -0.04 1.64 1.81 3g1fB1 LEU 15 HG 0.02 -0.04 -0.23 -0.04 1.64 1.35 3g1fB1 LEU 15 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 3g1fB1 LEU 15 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3g1fB1 ILE 16 H 0.01 0.31 0.29 -0.55 8.25 8.31 3g1fB1 ILE 16 HA 0.01 0.27 0.96 -0.75 4.18 4.67 3g1fB1 ILE 16 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 3g1fB1 ILE 16 HG12 0.02 0.03 -0.16 -0.04 1.49 1.34 3g1fB1 ILE 16 HG13 0.04 0.06 -0.57 -0.04 1.21 0.70 3g1fB1 ILE 16 HG23 -0.05 -0.02 -0.33 -0.04 0.93 0.49 3g1fB1 ILE 16 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.58 3g1fB1 LEU 17 H -0.02 0.51 0.32 -0.55 8.37 8.64 3g1fB1 LEU 17 HA 0.02 0.14 0.80 -0.75 4.35 4.55 3g1fB1 LEU 17 HB2 0.01 0.10 0.05 -0.04 1.64 1.75 3g1fB1 LEU 17 HB3 -0.04 0.04 0.19 -0.04 1.64 1.78 3g1fB1 LEU 17 HG -0.02 -0.16 -0.30 -0.04 1.64 1.12 3g1fB1 LEU 17 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 3g1fB1 LEU 17 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.74 3g1fB1 ALA 18 H 0.05 0.39 0.15 -0.55 8.40 8.44 3g1fB1 ALA 18 HA -0.04 0.27 0.78 -0.75 4.34 4.59 3g1fB1 ALA 18 HB3 0.05 -0.04 -0.04 -0.04 1.41 1.34 3g1fB1 MET 19 H -0.10 0.43 -0.14 -0.55 8.47 8.11 3g1fB1 MET 19 HA -0.12 -0.03 0.41 -0.75 4.52 4.03 3g1fB1 MET 19 HB2 -0.16 0.08 0.07 -0.04 2.15 2.09 3g1fB1 MET 19 HB3 -0.19 0.01 0.17 -0.04 2.03 1.98 3g1fB1 MET 19 HG2 -0.04 0.05 -0.03 -0.04 2.63 2.57 3g1fB1 MET 19 HG3 0.02 0.05 -0.06 -0.04 2.56 2.53 3g1fB1 MET 19 HE3 -0.14 0.01 0.01 -0.04 2.10 1.94 3g1fB1 ASP 20 H -0.52 0.20 0.31 -0.55 8.40 7.84 3g1fB1 ASP 20 HA -0.13 0.16 0.85 -0.75 4.63 4.75 3g1fB1 ASP 20 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 3g1fB1 ASP 20 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 3g1fB1 LEU 21 H -0.41 0.06 -0.16 -0.55 8.37 7.31 3g1fB1 LEU 21 HA -0.22 0.08 0.48 -0.75 4.35 3.93 3g1fB1 LEU 21 HB2 -0.14 0.04 -0.05 -0.04 1.64 1.44 3g1fB1 LEU 21 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.39 3g1fB1 LEU 21 HG -0.70 -0.13 0.01 -0.04 1.64 0.78 3g1fB1 LEU 21 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 3g1fB1 LEU 21 HD23 -0.06 0.04 -0.02 -0.04 0.89 0.81 3g1fB1 MET 22 H -0.04 0.13 0.09 -0.55 8.47 8.09 3g1fB1 MET 22 HA -0.01 0.23 0.56 -0.75 4.52 4.54 3g1fB1 MET 22 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.11 3g1fB1 MET 22 HB3 -0.00 0.07 0.11 -0.04 2.03 2.16 3g1fB1 MET 22 HG2 -0.00 0.13 -0.17 -0.04 2.63 2.55 3g1fB1 MET 22 HG3 -0.02 0.01 -0.27 -0.04 2.56 2.24 3g1fB1 MET 22 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 3g1fB1 ASN 23 H -0.01 0.03 -0.24 -0.55 8.53 7.77 3g1fB1 ASN 23 HA 0.01 0.26 0.84 -0.75 4.76 5.12 3g1fB1 ASN 23 HB2 0.01 0.10 0.02 -0.04 2.88 2.98 3g1fB1 ASN 23 HB3 0.01 -0.06 0.10 -0.04 2.79 2.79 3g1fB1 ASN 23 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3g1fB1 ASN 23 HD22 0.01 0.08 0.02 -0.04 7.74 7.82 3g1fB1 ARG 24 H 0.03 0.28 0.10 -0.55 8.46 8.31 3g1fB1 ARG 24 HA 0.07 0.13 0.27 -0.75 4.34 4.05 3g1fB1 ARG 24 HB2 0.04 0.13 0.11 -0.04 1.90 2.14 3g1fB1 ARG 24 HB3 0.02 -0.07 0.15 -0.04 1.80 1.86 3g1fB1 ARG 24 HG2 0.02 -0.02 -0.28 -0.04 1.67 1.34 3g1fB1 ARG 24 HG3 0.05 0.01 -0.02 -0.04 1.67 1.66 3g1fB1 ARG 24 HD2 0.03 0.08 0.01 -0.04 3.22 3.30 3g1fB1 ARG 24 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 3g1fB1 ASP 25 H 0.02 0.11 -0.10 -0.55 8.40 7.88 3g1fB1 ASP 25 HA 0.02 0.15 0.42 -0.75 4.63 4.47 3g1fB1 ASP 25 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 3g1fB1 ASP 25 HB3 0.02 0.07 -0.04 -0.04 2.70 2.71 3g1fB1 ASP 26 H 0.02 0.05 -0.16 -0.55 8.40 7.76 3g1fB1 ASP 26 HA 0.03 0.06 0.31 -0.75 4.63 4.28 3g1fB1 ASP 26 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 3g1fB1 ASP 26 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 3g1fB1 ALA 27 H 0.04 0.44 -0.79 -0.55 8.40 7.54 3g1fB1 ALA 27 HA 0.03 -0.08 0.41 -0.75 4.34 3.95 3g1fB1 ALA 27 HB3 0.13 0.09 0.01 -0.04 1.41 1.60 3g1fB1 LEU 28 H 0.08 0.61 0.17 -0.55 8.37 8.69 3g1fB1 LEU 28 HA 0.14 0.03 0.35 -0.75 4.35 4.12 3g1fB1 LEU 28 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 3g1fB1 LEU 28 HB3 0.12 0.02 0.13 -0.04 1.64 1.86 3g1fB1 LEU 28 HG -0.08 -0.03 0.08 -0.04 1.64 1.58 3g1fB1 LEU 28 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 3g1fB1 LEU 28 HD23 -0.28 0.00 -0.02 -0.04 0.89 0.56 3g1fB1 ARG 29 H 0.08 0.20 -1.21 -0.55 8.46 6.98 3g1fB1 ARG 29 HA 0.10 0.13 0.65 -0.75 4.34 4.48 3g1fB1 ARG 29 HB2 0.05 0.16 0.04 -0.04 1.90 2.11 3g1fB1 ARG 29 HB3 0.05 -0.05 0.10 -0.04 1.80 1.87 3g1fB1 ARG 29 HG2 0.05 0.03 -0.07 -0.04 1.67 1.63 3g1fB1 ARG 29 HG3 0.04 -0.07 -0.14 -0.04 1.67 1.46 3g1fB1 ARG 29 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.17 3g1fB1 ARG 29 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 3g1fB1 VAL 30 H 0.06 0.51 0.22 -0.55 8.24 8.47 3g1fB1 VAL 30 HA 0.07 0.00 0.33 -0.75 4.13 3.78 3g1fB1 VAL 30 HB 0.05 0.04 0.13 -0.04 2.12 2.31 3g1fB1 VAL 30 HG13 0.12 -0.04 -0.08 -0.04 0.97 0.93 3g1fB1 VAL 30 HG23 0.08 0.05 0.14 -0.04 0.95 1.18 3g1fB1 THR 31 H 0.03 0.42 -0.64 -0.55 8.28 7.53 3g1fB1 THR 31 HA -0.08 -0.01 0.33 -0.75 4.39 3.88 3g1fB1 THR 31 HB -0.31 0.03 -0.05 -0.04 4.32 3.95 3g1fB1 THR 31 HG23 -0.70 -0.00 -0.12 -0.04 1.22 0.35 3g1fB1 GLY 32 H 0.14 0.51 -0.23 -0.55 8.43 8.30 3g1fB1 GLY 32 HA2 0.44 0.09 0.69 -0.51 4.01 4.72 3g1fB1 GLY 32 HA3 0.31 0.10 0.40 -0.51 4.01 4.31 3g1fB1 GLU 33 H 0.08 0.49 -0.22 -0.55 8.60 8.40 3g1fB1 GLU 33 HA 0.05 0.11 0.54 -0.75 4.29 4.24 3g1fB1 GLU 33 HB2 0.07 0.02 0.03 -0.04 2.09 2.17 3g1fB1 GLU 33 HB3 0.07 -0.16 0.15 -0.04 1.99 2.01 3g1fB1 GLU 33 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 3g1fB1 GLU 33 HG3 0.05 -0.00 0.04 -0.04 2.34 2.38 3g1fB1 VAL 34 H 0.04 0.10 -0.83 -0.55 8.24 7.01 3g1fB1 VAL 34 HA 0.06 0.06 0.45 -0.75 4.13 3.94 3g1fB1 VAL 34 HB 0.22 -0.06 0.11 -0.04 2.12 2.35 3g1fB1 VAL 34 HG13 0.14 -0.03 -0.35 -0.04 0.97 0.69 3g1fB1 VAL 34 HG23 0.05 0.08 -0.16 -0.04 0.95 0.88 3g1fB1 ARG 35 H 0.02 0.18 -0.09 -0.55 8.46 8.02 3g1fB1 ARG 35 HA 0.01 0.11 0.45 -0.75 4.34 4.16 3g1fB1 ARG 35 HB2 0.22 0.07 0.28 -0.04 1.90 2.42 3g1fB1 ARG 35 HB3 0.07 -0.03 0.20 -0.04 1.80 2.00 3g1fB1 ARG 35 HG2 0.18 -0.01 0.07 -0.04 1.67 1.87 3g1fB1 ARG 35 HG3 0.05 -0.02 -0.18 -0.04 1.67 1.48 3g1fB1 ARG 35 HD2 0.06 0.05 0.31 -0.04 3.22 3.60 3g1fB1 ARG 35 HD3 0.22 -0.05 0.13 -0.04 3.22 3.48 3g1fB1 GLU 36 H -0.19 -0.00 -0.32 -0.55 8.60 7.54 3g1fB1 GLU 36 HA -0.13 0.08 0.37 -0.75 4.29 3.85 3g1fB1 GLU 36 HB2 -0.53 0.03 -0.05 -0.04 2.09 1.51 3g1fB1 GLU 36 HB3 -0.27 -0.00 0.06 -0.04 1.99 1.73 3g1fB1 GLU 36 HG2 -0.44 -0.12 -0.12 -0.04 2.34 1.63 3g1fB1 GLU 36 HG3 -1.97 -0.02 -0.03 -0.04 2.34 0.28 3g1fB1 TYR 37 H -0.39 0.12 -0.20 -0.55 8.29 7.26 3g1fB1 TYR 37 HA 0.02 0.14 0.63 -0.75 4.56 4.59 3g1fB1 TYR 37 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 3g1fB1 TYR 37 HB3 0.01 0.01 0.18 -0.04 2.98 3.14 3g1fB1 TYR 37 HD2 0.01 0.01 0.00 -0.04 7.15 7.13 3g1fB1 TYR 37 HE2 0.01 0.03 0.04 -0.04 6.85 6.89 3g1fB1 ILE 38 H 0.03 0.43 -0.28 -0.55 8.25 7.88 3g1fB1 ILE 38 HA 0.06 0.23 0.94 -0.75 4.18 4.66 3g1fB1 ILE 38 HB 0.02 -0.11 0.08 -0.04 1.89 1.84 3g1fB1 ILE 38 HG12 0.03 0.30 -0.01 -0.04 1.49 1.77 3g1fB1 ILE 38 HG13 0.00 0.05 -0.14 -0.04 1.21 1.08 3g1fB1 ILE 38 HG23 0.08 -0.02 -0.30 -0.04 0.93 0.65 3g1fB1 ILE 38 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 3g1fB1 ASP 39 H 0.03 0.10 0.28 -0.55 8.40 8.26 3g1fB1 ASP 39 HA 0.04 0.23 0.81 -0.75 4.63 4.96 3g1fB1 ASP 39 HB2 0.03 0.05 0.19 -0.04 2.71 2.95 3g1fB1 ASP 39 HB3 0.03 0.05 -0.11 -0.04 2.70 2.64 3g1fB1 THR 40 H 0.01 0.11 0.23 -0.55 8.28 8.09 3g1fB1 THR 40 HA -0.01 0.19 0.99 -0.75 4.39 4.80 3g1fB1 THR 40 HB 0.02 0.04 0.16 -0.04 4.32 4.50 3g1fB1 THR 40 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 3g1fB1 VAL 41 H -0.06 1.08 0.35 -0.55 8.24 9.06 3g1fB1 VAL 41 HA -0.09 0.13 1.23 -0.75 4.13 4.65 3g1fB1 VAL 41 HB -0.23 0.01 -0.03 -0.04 2.12 1.83 3g1fB1 VAL 41 HG13 -0.25 -0.00 -0.06 -0.04 0.97 0.61 3g1fB1 VAL 41 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 3g1fB1 LYS 42 H -0.12 0.86 0.39 -0.55 8.42 8.99 3g1fB1 LYS 42 HA -0.18 0.20 0.94 -0.75 4.32 4.53 3g1fB1 LYS 42 HB2 -0.12 0.01 -0.09 -0.04 1.87 1.63 3g1fB1 LYS 42 HB3 -0.09 -0.08 0.08 -0.04 1.79 1.65 3g1fB1 LYS 42 HG2 -0.13 -0.07 -0.24 -0.04 1.46 0.98 3g1fB1 LYS 42 HG3 -0.19 0.07 -0.10 -0.04 1.46 1.21 3g1fB1 LYS 42 HD2 -0.12 -0.04 -0.17 -0.04 1.69 1.32 3g1fB1 LYS 42 HD3 -0.12 0.05 -0.19 -0.04 1.68 1.39 3g1fB1 LYS 42 HE2 -0.04 -0.05 -0.15 -0.04 2.99 2.71 3g1fB1 LYS 42 HE3 -0.05 -0.01 -0.16 -0.04 2.99 2.73 3g1fB1 ILE 43 H -0.21 0.70 0.32 -0.55 8.25 8.52 3g1fB1 ILE 43 HA -0.16 0.18 0.92 -0.75 4.18 4.36 3g1fB1 ILE 43 HB -0.23 0.03 -0.03 -0.04 1.89 1.63 3g1fB1 ILE 43 HG12 -0.35 0.03 -0.03 -0.04 1.49 1.10 3g1fB1 ILE 43 HG13 -0.41 -0.03 -0.49 -0.04 1.21 0.24 3g1fB1 ILE 43 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 3g1fB1 ILE 43 HD13 -0.85 0.01 -0.15 -0.04 0.88 -0.15 3g1fB1 GLY 44 H -0.06 0.21 0.10 -0.55 8.43 8.13 3g1fB1 GLY 44 HA2 -0.00 0.25 0.81 -0.51 4.01 4.56 3g1fB1 GLY 44 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 3g1fB1 TYR 45 H 0.03 0.23 0.14 -0.55 8.29 8.13 3g1fB1 TYR 45 HA -0.10 0.07 0.44 -0.75 4.56 4.21 3g1fB1 TYR 45 HB2 -0.05 0.03 0.11 -0.04 3.06 3.11 3g1fB1 TYR 45 HB3 -0.09 0.01 -0.03 -0.04 2.98 2.83 3g1fB1 TYR 45 HD2 -0.25 -0.03 -0.01 -0.04 7.15 6.81 3g1fB1 TYR 45 HE2 -0.66 0.10 -0.03 -0.04 6.85 6.22 3g1fB1 PRO 46 HA 0.03 0.09 0.37 -0.51 4.44 4.42 3g1fB1 PRO 46 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.22 3g1fB1 PRO 46 HB3 0.01 0.07 -0.01 -0.04 2.02 2.06 3g1fB1 PRO 46 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 3g1fB1 PRO 46 HG3 0.04 0.06 0.02 -0.04 2.03 2.12 3g1fB1 PRO 46 HD2 0.04 0.00 -0.04 -0.04 3.68 3.64 3g1fB1 PRO 46 HD3 0.11 0.06 0.13 -0.04 3.65 3.90 3g1fB1 LEU 47 H 0.02 0.10 -0.36 -0.55 8.37 7.58 3g1fB1 LEU 47 HA 0.01 0.12 0.38 -0.75 4.35 4.12 3g1fB1 LEU 47 HB2 -0.03 0.16 -0.04 -0.04 1.64 1.69 3g1fB1 LEU 47 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 3g1fB1 LEU 47 HG 0.06 -0.00 -0.49 -0.04 1.64 1.17 3g1fB1 LEU 47 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 3g1fB1 LEU 47 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 3g1fB1 VAL 48 H 0.07 0.40 -0.12 -0.55 8.24 8.05 3g1fB1 VAL 48 HA 0.08 0.13 0.25 -0.75 4.13 3.83 3g1fB1 VAL 48 HB 0.15 0.10 0.02 -0.04 2.12 2.35 3g1fB1 VAL 48 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.69 3g1fB1 VAL 48 HG23 0.17 0.01 -0.15 -0.04 0.95 0.94 3g1fB1 LEU 49 H 0.06 0.67 -0.11 -0.55 8.37 8.44 3g1fB1 LEU 49 HA -0.02 0.02 0.43 -0.75 4.35 4.02 3g1fB1 LEU 49 HB2 -0.02 0.10 0.07 -0.04 1.64 1.76 3g1fB1 LEU 49 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 3g1fB1 LEU 49 HG -0.00 0.01 0.11 -0.04 1.64 1.72 3g1fB1 LEU 49 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.54 3g1fB1 LEU 49 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.59 3g1fB1 SER 50 H 0.02 0.32 -0.33 -0.55 8.46 7.92 3g1fB1 SER 50 HA 0.00 0.10 0.55 -0.75 4.49 4.38 3g1fB1 SER 50 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 3g1fB1 SER 50 HB3 0.00 -0.05 0.13 -0.04 3.93 3.97 3g1fB1 GLU 51 H 0.03 0.13 -0.39 -0.55 8.60 7.82 3g1fB1 GLU 51 HA 0.02 0.13 0.86 -0.75 4.29 4.55 3g1fB1 GLU 51 HB2 0.06 0.18 -0.02 -0.04 2.09 2.26 3g1fB1 GLU 51 HB3 0.05 -0.09 0.07 -0.04 1.99 1.99 3g1fB1 GLU 51 HG2 0.03 0.11 -0.34 -0.04 2.34 2.10 3g1fB1 GLU 51 HG3 0.05 -0.14 -0.10 -0.04 2.34 2.11 3g1fB1 GLY 52 H 0.03 0.54 0.06 -0.55 8.43 8.52 3g1fB1 GLY 52 HA2 0.03 0.02 0.43 -0.51 4.01 3.97 3g1fB1 GLY 52 HA3 0.03 0.13 0.73 -0.51 4.01 4.39 3g1fB1 MET 53 H 0.04 0.18 0.15 -0.55 8.47 8.30 3g1fB1 MET 53 HA 0.10 0.07 0.41 -0.75 4.52 4.35 3g1fB1 MET 53 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 3g1fB1 MET 53 HB3 0.08 0.09 0.07 -0.04 2.03 2.23 3g1fB1 MET 53 HG2 0.05 -0.03 0.04 -0.04 2.63 2.64 3g1fB1 MET 53 HG3 0.07 0.06 0.00 -0.04 2.56 2.65 3g1fB1 MET 53 HE3 0.24 0.03 -0.06 -0.04 2.10 2.28 3g1fB1 ASP 54 H 0.05 0.10 -0.30 -0.55 8.40 7.70 3g1fB1 ASP 54 HA 0.06 0.11 0.43 -0.75 4.63 4.48 3g1fB1 ASP 54 HB2 0.04 0.06 -0.00 -0.04 2.71 2.76 3g1fB1 ASP 54 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 3g1fB1 ILE 55 H 0.09 0.60 -0.55 -0.55 8.25 7.84 3g1fB1 ILE 55 HA 0.13 0.04 0.38 -0.75 4.18 3.97 3g1fB1 ILE 55 HB 0.11 0.10 -0.08 -0.04 1.89 1.98 3g1fB1 ILE 55 HG12 0.22 -0.03 -0.10 -0.04 1.49 1.53 3g1fB1 ILE 55 HG13 0.45 -0.03 0.07 -0.04 1.21 1.65 3g1fB1 ILE 55 HG23 0.12 0.02 -0.29 -0.04 0.93 0.73 3g1fB1 ILE 55 HD13 0.11 -0.00 0.00 -0.04 0.88 0.95 3g1fB1 ILE 56 H 0.11 0.43 -0.51 -0.55 8.25 7.73 3g1fB1 ILE 56 HA 0.15 0.07 0.62 -0.75 4.18 4.27 3g1fB1 ILE 56 HB 0.08 0.23 0.18 -0.04 1.89 2.34 3g1fB1 ILE 56 HG12 -0.03 -0.05 -0.11 -0.04 1.49 1.26 3g1fB1 ILE 56 HG13 0.06 -0.10 -0.13 -0.04 1.21 1.00 3g1fB1 ILE 56 HG23 0.04 0.01 -0.35 -0.04 0.93 0.59 3g1fB1 ILE 56 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 3g1fB1 ALA 57 H 0.08 0.22 0.10 -0.55 8.40 8.26 3g1fB1 ALA 57 HA 0.07 0.14 0.32 -0.75 4.34 4.12 3g1fB1 ALA 57 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3g1fB1 GLU 58 H 0.12 0.12 -0.93 -0.55 8.60 7.37 3g1fB1 GLU 58 HA 0.03 0.09 0.49 -0.75 4.29 4.14 3g1fB1 GLU 58 HB2 0.04 0.11 0.04 -0.04 2.09 2.24 3g1fB1 GLU 58 HB3 0.07 -0.00 0.02 -0.04 1.99 2.03 3g1fB1 GLU 58 HG2 -0.09 -0.05 -0.17 -0.04 2.34 1.99 3g1fB1 GLU 58 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 3g1fB1 PHE 59 H 0.30 0.31 -0.13 -0.55 8.34 8.26 3g1fB1 PHE 59 HA 0.23 -0.08 0.26 -0.75 4.62 4.28 3g1fB1 PHE 59 HB2 0.05 0.18 0.16 -0.04 3.15 3.51 3g1fB1 PHE 59 HB3 0.06 0.00 -0.18 -0.04 3.06 2.90 3g1fB1 PHE 59 HD2 0.00 0.41 0.07 -0.04 7.28 7.72 3g1fB1 PHE 59 HE2 -0.19 -0.03 -0.08 -0.04 7.38 7.03 3g1fB1 PHE 59 HZ -0.06 -0.09 -0.20 -0.04 7.32 6.93 3g1fB1 ARG 60 H 0.18 0.42 -0.60 -0.55 8.46 7.90 3g1fB1 ARG 60 HA 0.13 0.17 0.27 -0.75 4.34 4.15 3g1fB1 ARG 60 HB2 0.07 0.11 0.01 -0.04 1.90 2.05 3g1fB1 ARG 60 HB3 0.06 0.00 0.17 -0.04 1.80 2.00 3g1fB1 ARG 60 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.66 3g1fB1 ARG 60 HG3 0.11 0.12 -0.12 -0.04 1.67 1.74 3g1fB1 ARG 60 HD2 0.06 0.03 -0.04 -0.04 3.22 3.23 3g1fB1 ARG 60 HD3 0.05 -0.05 0.06 -0.04 3.22 3.24 3g1fB1 LYS 61 H 0.08 0.16 -0.88 -0.55 8.42 7.22 3g1fB1 LYS 61 HA 0.01 0.13 0.77 -0.75 4.32 4.48 3g1fB1 LYS 61 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 3g1fB1 LYS 61 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3g1fB1 LYS 61 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 3g1fB1 LYS 61 HG3 0.03 0.03 -0.70 -0.04 1.46 0.79 3g1fB1 LYS 61 HD2 0.00 -0.10 0.00 -0.04 1.69 1.55 3g1fB1 LYS 61 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3g1fB1 LYS 61 HE2 0.02 0.44 0.13 -0.04 2.99 3.54 3g1fB1 LYS 61 HE3 -0.00 -0.11 0.03 -0.04 2.99 2.86 3g1fB1 ARG 62 H -0.06 0.44 0.08 -0.55 8.46 8.37 3g1fB1 ARG 62 HA -0.25 0.06 0.40 -0.75 4.34 3.80 3g1fB1 ARG 62 HB2 -0.20 -0.02 0.06 -0.04 1.90 1.70 3g1fB1 ARG 62 HB3 -0.24 -0.02 -0.06 -0.04 1.80 1.44 3g1fB1 ARG 62 HG2 -0.52 -0.04 0.00 -0.04 1.67 1.07 3g1fB1 ARG 62 HG3 -0.88 0.06 0.20 -0.04 1.67 1.01 3g1fB1 ARG 62 HD2 -0.25 0.02 0.05 -0.04 3.22 3.00 3g1fB1 ARG 62 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.97 3g1fB1 PHE 63 H 0.07 -0.16 -0.78 -0.55 8.34 6.92 3g1fB1 PHE 63 HA -0.01 0.13 0.56 -0.75 4.62 4.55 3g1fB1 PHE 63 HB2 0.10 0.07 -0.05 -0.04 3.15 3.23 3g1fB1 PHE 63 HB3 0.07 -0.03 0.10 -0.04 3.06 3.16 3g1fB1 PHE 63 HD2 -0.21 -0.05 -0.07 -0.04 7.28 6.92 3g1fB1 PHE 63 HE2 -0.23 -0.12 -0.02 -0.04 7.38 6.97 3g1fB1 PHE 63 HZ -0.07 0.54 0.16 -0.04 7.32 7.92 3g1fB1 GLY 64 H 0.10 -0.09 -0.16 -0.55 8.43 7.73 3g1fB1 GLY 64 HA2 0.06 0.13 0.20 -0.51 4.01 3.89 3g1fB1 GLY 64 HA3 0.06 0.02 0.30 -0.51 4.01 3.89 3g1fB1 CYS 65 H 0.18 0.01 -0.94 -0.55 8.50 7.21 3g1fB1 CYS 65 HA 0.06 0.14 0.39 -0.75 4.58 4.41 3g1fB1 CYS 65 HB2 0.04 -0.10 -0.23 -0.04 2.97 2.64 3g1fB1 CYS 65 HB3 0.09 0.10 -0.05 -0.04 2.97 3.08 3g1fB1 ARG 66 H 0.02 0.44 0.27 -0.55 8.46 8.64 3g1fB1 ARG 66 HA 0.01 0.18 0.78 -0.75 4.34 4.56 3g1fB1 ARG 66 HB2 -0.00 -0.05 0.23 -0.04 1.90 2.04 3g1fB1 ARG 66 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.74 3g1fB1 ARG 66 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 3g1fB1 ARG 66 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 3g1fB1 ARG 66 HD2 0.02 0.27 0.32 -0.04 3.22 3.79 3g1fB1 ARG 66 HD3 0.01 -0.00 0.10 -0.04 3.22 3.28 3g1fB1 ILE 67 H -0.02 0.21 0.21 -0.55 8.25 8.10 3g1fB1 ILE 67 HA -0.11 0.43 1.18 -0.75 4.18 4.92 3g1fB1 ILE 67 HB -0.03 0.06 0.12 -0.04 1.89 2.00 3g1fB1 ILE 67 HG12 -0.10 -0.03 -0.12 -0.04 1.49 1.20 3g1fB1 ILE 67 HG13 -0.20 0.01 -0.16 -0.04 1.21 0.82 3g1fB1 ILE 67 HG23 -0.14 -0.04 -0.28 -0.04 0.93 0.42 3g1fB1 ILE 67 HD13 0.06 -0.03 -0.53 -0.04 0.88 0.35 3g1fB1 ILE 68 H -0.16 0.71 0.36 -0.55 8.25 8.61 3g1fB1 ILE 68 HA -0.17 0.15 0.83 -0.75 4.18 4.23 3g1fB1 ILE 68 HB -0.24 -0.08 0.06 -0.04 1.89 1.59 3g1fB1 ILE 68 HG12 -0.26 0.05 -0.21 -0.04 1.49 1.03 3g1fB1 ILE 68 HG13 -0.15 0.02 -0.28 -0.04 1.21 0.76 3g1fB1 ILE 68 HG23 -0.41 -0.03 -0.39 -0.04 0.93 0.06 3g1fB1 ILE 68 HD13 -0.34 0.00 -0.24 -0.04 0.88 0.26 3g1fB1 ALA 69 H -0.30 0.94 0.34 -0.55 8.40 8.83 3g1fB1 ALA 69 HA -0.52 0.21 0.74 -0.75 4.34 4.02 3g1fB1 ALA 69 HB3 -1.19 0.01 0.11 -0.04 1.41 0.30 3g1fB1 ASP 70 H -0.28 0.66 0.18 -0.55 8.40 8.41 3g1fB1 ASP 70 HA -0.20 0.01 0.58 -0.75 4.63 4.28 3g1fB1 ASP 70 HB2 -0.15 0.05 -0.08 -0.04 2.71 2.49 3g1fB1 ASP 70 HB3 -0.09 -0.07 0.06 -0.04 2.70 2.56 3g1fB1 PHE 71 H -0.19 0.39 0.07 -0.55 8.34 8.06 3g1fB1 PHE 71 HA -0.72 0.14 0.78 -0.75 4.62 4.07 3g1fB1 PHE 71 HB2 -0.20 0.05 -0.01 -0.04 3.15 2.96 3g1fB1 PHE 71 HB3 -0.14 -0.02 0.02 -0.04 3.06 2.88 3g1fB1 PHE 71 HD2 -0.44 0.03 -0.46 -0.04 7.28 6.37 3g1fB1 PHE 71 HE2 -0.18 0.04 -0.20 -0.04 7.38 7.00 3g1fB1 PHE 71 HZ -0.07 0.03 -0.12 -0.04 7.32 7.12 3g1fB1 LYS 72 H -0.06 0.09 -0.06 -0.55 8.42 7.84 3g1fB1 LYS 72 HA -0.14 0.01 0.11 -0.75 4.32 3.55 3g1fB1 LYS 72 HB2 0.08 0.10 -0.29 -0.04 1.87 1.73 3g1fB1 LYS 72 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.70 3g1fB1 LYS 72 HG2 -0.29 -0.00 -0.15 -0.04 1.46 0.98 3g1fB1 LYS 72 HG3 -0.08 -0.02 -0.28 -0.04 1.46 1.05 3g1fB1 LYS 72 HD2 0.06 0.02 -0.13 -0.04 1.69 1.60 3g1fB1 LYS 72 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.55 3g1fB1 LYS 72 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 3g1fB1 LYS 72 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.76 3g1fB1 VAL 73 H 0.03 0.26 -0.04 -0.55 8.24 7.94 3g1fB1 VAL 73 HA 0.08 0.03 0.32 -0.75 4.13 3.81 3g1fB1 VAL 73 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3g1fB1 VAL 73 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3g1fB1 VAL 73 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 3g1fB1 ALA 74 H 0.03 0.10 0.11 -0.55 8.40 8.09 3g1fB1 ALA 74 HA -0.14 0.18 0.71 -0.75 4.34 4.33 3g1fB1 ALA 74 HB3 -0.14 0.01 0.04 -0.04 1.41 1.27 3g1fB1 ASP 75 H -0.02 0.13 -0.03 -0.55 8.40 7.93 3g1fB1 ASP 75 HA -0.01 0.25 0.90 -0.75 4.63 5.02 3g1fB1 ASP 75 HB2 0.00 -0.03 -0.07 -0.04 2.71 2.57 3g1fB1 ASP 75 HB3 0.00 0.02 -0.00 -0.04 2.70 2.68 3g1fB1 ILE 76 H -0.00 0.08 0.14 -0.55 8.25 7.92 3g1fB1 ILE 76 HA -0.00 0.22 0.51 -0.75 4.18 4.15 3g1fB1 ILE 76 HB 0.00 0.06 0.14 -0.04 1.89 2.04 3g1fB1 ILE 76 HG12 0.00 -0.00 0.11 -0.04 1.49 1.56 3g1fB1 ILE 76 HG13 0.00 -0.33 -0.21 -0.04 1.21 0.62 3g1fB1 ILE 76 HG23 0.00 0.03 0.06 -0.04 0.93 0.99 3g1fB1 ILE 76 HD13 0.00 0.05 0.02 -0.04 0.88 0.91 3g1fB1 PRO 77 HA 0.00 0.13 0.41 -0.51 4.44 4.47 3g1fB1 PRO 77 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 3g1fB1 PRO 77 HB3 0.01 0.15 0.01 -0.04 2.02 2.14 3g1fB1 PRO 77 HG2 0.00 0.07 -0.03 -0.04 2.03 2.03 3g1fB1 PRO 77 HG3 0.00 0.02 -0.51 -0.04 2.03 1.49 3g1fB1 PRO 77 HD2 0.00 0.10 0.17 -0.04 3.68 3.92 3g1fB1 PRO 77 HD3 -0.00 0.18 0.17 -0.04 3.65 3.96 3g1fB1 GLU 78 H 0.01 0.13 -0.12 -0.55 8.60 8.07 3g1fB1 GLU 78 HA 0.01 0.12 0.34 -0.75 4.29 4.01 3g1fB1 GLU 78 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 3g1fB1 GLU 78 HB3 0.01 0.07 -0.02 -0.04 1.99 2.00 3g1fB1 GLU 78 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 3g1fB1 GLU 78 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 3g1fB1 THR 79 H 0.00 0.08 -0.24 -0.55 8.28 7.57 3g1fB1 THR 79 HA 0.01 0.10 0.48 -0.75 4.39 4.22 3g1fB1 THR 79 HB 0.00 -0.02 0.07 -0.04 4.32 4.34 3g1fB1 THR 79 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 3g1fB1 ASN 80 H 0.01 0.62 -0.16 -0.55 8.53 8.44 3g1fB1 ASN 80 HA 0.01 -0.05 0.34 -0.75 4.76 4.30 3g1fB1 ASN 80 HB2 0.01 0.12 0.06 -0.04 2.88 3.02 3g1fB1 ASN 80 HB3 0.01 0.00 -0.10 -0.04 2.79 2.67 3g1fB1 ASN 80 HD21 -0.03 -0.01 -0.19 -0.04 7.03 6.76 3g1fB1 ASN 80 HD22 -0.01 0.38 -0.08 -0.04 7.74 7.99 3g1fB1 GLU 81 H 0.02 0.50 -0.34 -0.55 8.60 8.23 3g1fB1 GLU 81 HA 0.03 0.07 0.32 -0.75 4.29 3.96 3g1fB1 GLU 81 HB2 0.02 0.19 0.13 -0.04 2.09 2.39 3g1fB1 GLU 81 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 3g1fB1 GLU 81 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 3g1fB1 GLU 81 HG3 0.02 0.09 -0.03 -0.04 2.34 2.37 3g1fB1 LYS 82 H 0.02 0.31 -0.14 -0.55 8.42 8.05 3g1fB1 LYS 82 HA 0.02 0.07 0.49 -0.75 4.32 4.15 3g1fB1 LYS 82 HB2 0.01 0.05 0.15 -0.04 1.87 2.05 3g1fB1 LYS 82 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3g1fB1 LYS 82 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 3g1fB1 LYS 82 HG3 0.01 0.15 0.09 -0.04 1.46 1.68 3g1fB1 LYS 82 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 3g1fB1 LYS 82 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3g1fB1 LYS 82 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3g1fB1 LYS 82 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 3g1fB1 ILE 83 H 0.02 0.56 -0.12 -0.55 8.25 8.16 3g1fB1 ILE 83 HA 0.03 0.02 0.42 -0.75 4.18 3.89 3g1fB1 ILE 83 HB 0.03 0.08 0.11 -0.04 1.89 2.07 3g1fB1 ILE 83 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 3g1fB1 ILE 83 HG13 0.01 0.07 0.03 -0.04 1.21 1.28 3g1fB1 ILE 83 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 3g1fB1 ILE 83 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.73 3g1fB1 CYS 84 H -0.01 0.56 -0.19 -0.55 8.50 8.32 3g1fB1 CYS 84 HA -0.30 -0.01 0.36 -0.75 4.58 3.88 3g1fB1 CYS 84 HB2 0.04 0.09 0.08 -0.04 2.97 3.15 3g1fB1 CYS 84 HB3 -0.01 0.02 -0.04 -0.04 2.97 2.89 3g1fB1 ARG 85 H 0.03 0.48 -0.21 -0.55 8.46 8.21 3g1fB1 ARG 85 HA 0.16 0.08 0.40 -0.75 4.34 4.22 3g1fB1 ARG 85 HB2 0.05 0.17 0.23 -0.04 1.90 2.31 3g1fB1 ARG 85 HB3 0.05 -0.02 0.05 -0.04 1.80 1.84 3g1fB1 ARG 85 HG2 0.07 -0.01 0.03 -0.04 1.67 1.72 3g1fB1 ARG 85 HG3 0.09 0.01 0.04 -0.04 1.67 1.77 3g1fB1 ARG 85 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 3g1fB1 ARG 85 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 3g1fB1 ALA 86 H 0.02 0.56 -0.10 -0.55 8.40 8.33 3g1fB1 ALA 86 HA 0.04 0.02 0.35 -0.75 4.34 4.00 3g1fB1 ALA 86 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 3g1fB1 THR 87 H -0.06 0.40 -0.38 -0.55 8.28 7.70 3g1fB1 THR 87 HA 0.05 0.01 0.49 -0.75 4.39 4.18 3g1fB1 THR 87 HB -0.49 0.11 0.06 -0.04 4.32 3.96 3g1fB1 THR 87 HG23 -0.41 -0.03 -0.07 -0.04 1.22 0.67 3g1fB1 PHE 88 H -0.10 0.58 -0.12 -0.55 8.34 8.14 3g1fB1 PHE 88 HA -0.01 0.12 0.61 -0.75 4.62 4.58 3g1fB1 PHE 88 HB2 0.01 0.06 0.16 -0.04 3.15 3.34 3g1fB1 PHE 88 HB3 -0.00 0.05 0.01 -0.04 3.06 3.08 3g1fB1 PHE 88 HD2 -0.01 0.12 -0.17 -0.04 7.28 7.18 3g1fB1 PHE 88 HE2 -0.02 -0.06 -0.34 -0.04 7.38 6.91 3g1fB1 PHE 88 HZ -0.01 0.01 -0.23 -0.04 7.32 7.04 3g1fB1 LYS 89 H 0.13 0.80 0.07 -0.55 8.42 8.86 3g1fB1 LYS 89 HA 0.08 0.07 0.36 -0.75 4.32 4.08 3g1fB1 LYS 89 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 3g1fB1 LYS 89 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 3g1fB1 LYS 89 HG2 0.05 -0.01 -0.29 -0.04 1.46 1.17 3g1fB1 LYS 89 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 3g1fB1 LYS 89 HD2 0.04 0.00 -0.02 -0.04 1.69 1.66 3g1fB1 LYS 89 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 3g1fB1 LYS 89 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 3g1fB1 LYS 89 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 3g1fB1 ALA 90 H 0.07 0.42 -0.46 -0.55 8.40 7.88 3g1fB1 ALA 90 HA 0.06 -0.05 0.36 -0.75 4.34 3.96 3g1fB1 ALA 90 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 3g1fB1 GLY 91 H 0.09 0.55 -1.16 -0.55 8.43 7.37 3g1fB1 GLY 91 HA2 0.08 0.12 0.27 -0.51 4.01 3.97 3g1fB1 GLY 91 HA3 0.06 -0.02 0.50 -0.51 4.01 4.04 3g1fB1 ALA 92 H 0.10 0.43 0.13 -0.55 8.40 8.51 3g1fB1 ALA 92 HA 0.01 0.02 0.57 -0.75 4.34 4.19 3g1fB1 ALA 92 HB3 -0.09 -0.04 -0.06 -0.04 1.41 1.18 3g1fB1 ASP 93 H 0.01 0.28 0.36 -0.55 8.40 8.50 3g1fB1 ASP 93 HA 0.04 0.17 0.61 -0.75 4.63 4.70 3g1fB1 ASP 93 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 3g1fB1 ASP 93 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3g1fB1 ALA 94 H 0.02 0.31 0.27 -0.55 8.40 8.45 3g1fB1 ALA 94 HA 0.27 0.34 0.87 -0.75 4.34 5.07 3g1fB1 ALA 94 HB3 0.19 -0.02 -0.16 -0.04 1.41 1.37 3g1fB1 ILE 95 H 0.18 0.70 0.38 -0.55 8.25 8.96 3g1fB1 ILE 95 HA -0.26 0.21 1.11 -0.75 4.18 4.48 3g1fB1 ILE 95 HB -0.44 0.05 -0.14 -0.04 1.89 1.32 3g1fB1 ILE 95 HG12 -0.14 -0.04 -0.20 -0.04 1.49 1.06 3g1fB1 ILE 95 HG13 -0.41 0.07 0.17 -0.04 1.21 1.00 3g1fB1 ILE 95 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 3g1fB1 ILE 95 HD13 -0.22 -0.01 -0.09 -0.04 0.88 0.51 3g1fB1 ILE 96 H -0.20 0.53 0.31 -0.55 8.25 8.34 3g1fB1 ILE 96 HA 0.03 0.26 0.81 -0.75 4.18 4.53 3g1fB1 ILE 96 HB -0.14 -0.18 0.17 -0.04 1.89 1.70 3g1fB1 ILE 96 HG12 -0.07 0.06 -0.21 -0.04 1.49 1.23 3g1fB1 ILE 96 HG13 -0.22 0.00 -0.32 -0.04 1.21 0.63 3g1fB1 ILE 96 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.52 3g1fB1 ILE 96 HD13 -0.19 -0.01 -0.21 -0.04 0.88 0.42 3g1fB1 VAL 97 H 0.01 0.88 0.39 -0.55 8.24 8.96 3g1fB1 VAL 97 HA -0.03 -0.08 0.80 -0.75 4.13 4.08 3g1fB1 VAL 97 HB 0.00 0.09 0.06 -0.04 2.12 2.24 3g1fB1 VAL 97 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 3g1fB1 VAL 97 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 3g1fB1 HIS 98 H 0.02 0.60 0.02 -0.55 8.41 8.51 3g1fB1 HIS 98 HA -0.01 0.04 0.60 -0.75 4.63 4.50 3g1fB1 HIS 98 HB2 -0.26 0.26 -0.04 -0.04 3.26 3.18 3g1fB1 HIS 98 HB3 -0.58 -0.12 -0.07 -0.04 3.20 2.38 3g1fB1 HIS 98 HD2 0.18 0.01 0.04 -0.04 6.97 7.15 3g1fB1 HIS 98 HE1 0.20 -0.02 -0.06 -0.04 7.75 7.82 3g1fB1 GLY 99 H 0.19 0.19 0.23 -0.55 8.43 8.50 3g1fB1 GLY 99 HA2 0.02 0.19 0.71 -0.51 4.01 4.42 3g1fB1 GLY 99 HA3 0.09 0.09 0.27 -0.51 4.01 3.96 3g1fB1 PHE 100 H 0.10 0.01 0.05 -0.55 8.34 7.96 3g1fB1 PHE 100 HA 0.03 0.10 0.33 -0.75 4.62 4.32 3g1fB1 PHE 100 HB2 -0.01 0.03 0.06 -0.04 3.15 3.18 3g1fB1 PHE 100 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 3g1fB1 PHE 100 HD2 -0.14 -0.01 -0.18 -0.04 7.28 6.90 3g1fB1 PHE 100 HE2 -0.58 0.00 -0.05 -0.04 7.38 6.71 3g1fB1 PHE 100 HZ -0.18 0.02 -0.02 -0.04 7.32 7.09 3g1fB1 PRO 101 HA 0.05 0.09 0.44 -0.51 4.44 4.51 3g1fB1 PRO 101 HB2 -0.11 0.05 -0.12 -0.04 2.28 2.05 3g1fB1 PRO 101 HB3 -0.08 0.01 -0.06 -0.04 2.02 1.85 3g1fB1 PRO 101 HG2 -0.40 -0.02 -0.04 -0.04 2.03 1.52 3g1fB1 PRO 101 HG3 -0.59 0.04 -0.10 -0.04 2.03 1.34 3g1fB1 PRO 101 HD2 -0.33 0.29 -0.52 -0.04 3.68 3.08 3g1fB1 PRO 101 HD3 -1.48 -0.08 -0.14 -0.04 3.65 1.91 3g1fB1 GLY 102 H 0.01 0.54 -0.40 -0.55 8.43 8.04 3g1fB1 GLY 102 HA2 0.03 0.07 0.30 -0.51 4.01 3.91 3g1fB1 GLY 102 HA3 0.02 0.15 0.90 -0.51 4.01 4.57 3g1fB1 ALA 103 H 0.02 0.19 0.16 -0.55 8.40 8.22 3g1fB1 ALA 103 HA 0.02 0.14 0.45 -0.75 4.34 4.19 3g1fB1 ALA 103 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3g1fB1 ASP 104 H 0.01 0.13 -0.07 -0.55 8.40 7.92 3g1fB1 ASP 104 HA 0.01 0.16 0.54 -0.75 4.63 4.58 3g1fB1 ASP 104 HB2 0.01 0.01 0.06 -0.04 2.71 2.74 3g1fB1 ASP 104 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 3g1fB1 SER 105 H -0.00 0.17 -0.32 -0.55 8.46 7.77 3g1fB1 SER 105 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 3g1fB1 SER 105 HB2 -0.02 0.13 -0.15 -0.04 3.95 3.87 3g1fB1 SER 105 HB3 -0.03 0.03 -0.12 -0.04 3.93 3.76 3g1fB1 VAL 106 H -0.00 0.35 -0.25 -0.55 8.24 7.78 3g1fB1 VAL 106 HA -0.00 0.06 0.43 -0.75 4.13 3.87 3g1fB1 VAL 106 HB 0.01 0.04 0.03 -0.04 2.12 2.16 3g1fB1 VAL 106 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 3g1fB1 VAL 106 HG23 0.00 0.06 -0.03 -0.04 0.95 0.95 3g1fB1 ARG 107 H 0.01 0.37 -0.31 -0.55 8.46 7.97 3g1fB1 ARG 107 HA 0.01 0.09 0.42 -0.75 4.34 4.10 3g1fB1 ARG 107 HB2 0.01 0.08 0.14 -0.04 1.90 2.08 3g1fB1 ARG 107 HB3 0.01 0.04 0.23 -0.04 1.80 2.04 3g1fB1 ARG 107 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 3g1fB1 ARG 107 HG3 0.01 -0.04 -0.17 -0.04 1.67 1.43 3g1fB1 ARG 107 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3g1fB1 ARG 107 HD3 0.01 -0.08 0.12 -0.04 3.22 3.23 3g1fB1 ALA 108 H 0.01 0.33 -0.41 -0.55 8.40 7.79 3g1fB1 ALA 108 HA 0.02 0.03 0.39 -0.75 4.34 4.02 3g1fB1 ALA 108 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3g1fB1 CYS 109 H 0.02 0.32 -0.30 -0.55 8.50 7.99 3g1fB1 CYS 109 HA 0.06 0.02 0.29 -0.75 4.58 4.19 3g1fB1 CYS 109 HB2 0.02 0.16 0.03 -0.04 2.97 3.14 3g1fB1 CYS 109 HB3 0.05 -0.04 -0.03 -0.04 2.97 2.91 3g1fB1 LEU 110 H 0.02 0.39 -0.35 -0.55 8.37 7.88 3g1fB1 LEU 110 HA 0.03 0.01 0.39 -0.75 4.35 4.03 3g1fB1 LEU 110 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 3g1fB1 LEU 110 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 3g1fB1 LEU 110 HG -0.01 0.08 -0.03 -0.04 1.64 1.65 3g1fB1 LEU 110 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 3g1fB1 LEU 110 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 3g1fB1 ASN 111 H 0.02 0.51 -0.12 -0.55 8.53 8.40 3g1fB1 ASN 111 HA 0.01 0.06 0.44 -0.75 4.76 4.51 3g1fB1 ASN 111 HB2 0.02 0.05 0.14 -0.04 2.88 3.06 3g1fB1 ASN 111 HB3 0.01 -0.04 0.02 -0.04 2.79 2.75 3g1fB1 ASN 111 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 3g1fB1 ASN 111 HD22 0.01 -0.07 0.01 -0.04 7.74 7.66 3g1fB1 VAL 112 H 0.06 0.39 -0.20 -0.55 8.24 7.94 3g1fB1 VAL 112 HA 0.05 0.02 0.37 -0.75 4.13 3.82 3g1fB1 VAL 112 HB 0.17 0.11 0.05 -0.04 2.12 2.40 3g1fB1 VAL 112 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 3g1fB1 VAL 112 HG23 0.06 0.04 0.08 -0.04 0.95 1.09 3g1fB1 ALA 113 H 0.09 0.41 -0.29 -0.55 8.40 8.07 3g1fB1 ALA 113 HA -0.34 0.01 0.30 -0.75 4.34 3.55 3g1fB1 ALA 113 HB3 0.03 0.11 -0.06 -0.04 1.41 1.45 3g1fB1 GLU 114 H -0.02 0.48 -0.17 -0.55 8.60 8.34 3g1fB1 GLU 114 HA -0.06 0.07 0.54 -0.75 4.29 4.08 3g1fB1 GLU 114 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 3g1fB1 GLU 114 HB3 -0.02 0.12 0.24 -0.04 1.99 2.30 3g1fB1 GLU 114 HG2 -0.02 0.00 -0.28 -0.04 2.34 2.00 3g1fB1 GLU 114 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 3g1fB1 GLU 115 H -0.02 0.58 -0.03 -0.55 8.60 8.58 3g1fB1 GLU 115 HA -0.02 0.02 0.48 -0.75 4.29 4.02 3g1fB1 GLU 115 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 3g1fB1 GLU 115 HB3 0.01 0.03 0.12 -0.04 1.99 2.12 3g1fB1 GLU 115 HG2 0.00 0.03 -0.11 -0.04 2.34 2.21 3g1fB1 GLU 115 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 3g1fB1 MET 116 H -0.10 0.39 -0.34 -0.55 8.47 7.87 3g1fB1 MET 116 HA -0.06 0.14 0.82 -0.75 4.52 4.67 3g1fB1 MET 116 HB2 -0.26 0.06 0.03 -0.04 2.15 1.94 3g1fB1 MET 116 HB3 -0.12 -0.02 0.08 -0.04 2.03 1.93 3g1fB1 MET 116 HG2 0.00 0.00 -0.12 -0.04 2.63 2.47 3g1fB1 MET 116 HG3 0.02 0.01 -0.08 -0.04 2.56 2.46 3g1fB1 MET 116 HE3 0.08 0.00 -0.10 -0.04 2.10 2.05 3g1fB1 GLY 117 H -0.12 0.14 -0.39 -0.55 8.43 7.52 3g1fB1 GLY 117 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.75 3g1fB1 GLY 117 HA3 -0.10 -0.04 0.41 -0.51 4.01 3.77 3g1fB1 ARG 118 H -0.30 0.78 0.18 -0.55 8.46 8.56 3g1fB1 ARG 118 HA -0.21 0.19 0.87 -0.75 4.34 4.44 3g1fB1 ARG 118 HB2 -1.46 -0.14 -0.05 -0.04 1.90 0.22 3g1fB1 ARG 118 HB3 -0.71 0.04 0.11 -0.04 1.80 1.20 3g1fB1 ARG 118 HG2 -0.33 0.20 -0.48 -0.04 1.67 1.02 3g1fB1 ARG 118 HG3 -0.50 -0.08 -0.07 -0.04 1.67 0.98 3g1fB1 ARG 118 HD2 -0.09 0.05 0.23 -0.04 3.22 3.38 3g1fB1 ARG 118 HD3 -0.14 0.06 0.18 -0.04 3.22 3.28 3g1fB1 GLU 119 H -0.03 0.63 0.36 -0.55 8.60 9.01 3g1fB1 GLU 119 HA -0.02 0.24 1.19 -0.75 4.29 4.95 3g1fB1 GLU 119 HB2 0.20 -0.09 0.01 -0.04 2.09 2.17 3g1fB1 GLU 119 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.88 3g1fB1 GLU 119 HG2 -0.03 0.05 -0.12 -0.04 2.34 2.20 3g1fB1 GLU 119 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 3g1fB1 VAL 120 H -0.00 0.24 0.19 -0.55 8.24 8.12 3g1fB1 VAL 120 HA 0.16 0.20 1.01 -0.75 4.13 4.75 3g1fB1 VAL 120 HB -0.01 0.01 0.10 -0.04 2.12 2.17 3g1fB1 VAL 120 HG13 -0.00 -0.02 -0.29 -0.04 0.97 0.63 3g1fB1 VAL 120 HG23 0.10 -0.02 -0.26 -0.04 0.95 0.74 3g1fB1 PHE 121 H 0.24 0.63 0.30 -0.55 8.34 8.95 3g1fB1 PHE 121 HA -0.08 0.27 0.74 -0.75 4.62 4.80 3g1fB1 PHE 121 HB2 -0.03 -0.08 -0.14 -0.04 3.15 2.85 3g1fB1 PHE 121 HB3 -0.02 -0.03 -0.34 -0.04 3.06 2.63 3g1fB1 PHE 121 HD2 0.03 0.00 -0.44 -0.04 7.28 6.84 3g1fB1 PHE 121 HE2 0.17 0.03 -0.25 -0.04 7.38 7.30 3g1fB1 PHE 121 HZ 0.17 0.07 -0.20 -0.04 7.32 7.31 3g1fB1 LEU 122 H -0.20 0.73 0.24 -0.55 8.37 8.60 3g1fB1 LEU 122 HA -0.00 0.21 0.90 -0.75 4.35 4.70 3g1fB1 LEU 122 HB2 -0.18 0.02 0.00 -0.04 1.64 1.44 3g1fB1 LEU 122 HB3 -0.32 0.06 0.18 -0.04 1.64 1.52 3g1fB1 LEU 122 HG 0.10 -0.06 -0.45 -0.04 1.64 1.19 3g1fB1 LEU 122 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 3g1fB1 LEU 122 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 3g1fB1 LEU 123 H 0.03 0.67 0.24 -0.55 8.37 8.76 3g1fB1 LEU 123 HA 0.09 0.11 0.68 -0.75 4.35 4.48 3g1fB1 LEU 123 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 3g1fB1 LEU 123 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.63 3g1fB1 LEU 123 HG 0.13 -0.06 -0.33 -0.04 1.64 1.34 3g1fB1 LEU 123 HD13 0.07 0.01 -0.12 -0.04 0.93 0.85 3g1fB1 LEU 123 HD23 -0.26 -0.03 -0.15 -0.04 0.89 0.41 3g1fB1 THR 124 H 0.14 0.56 0.35 -0.55 8.28 8.78 3g1fB1 THR 124 HA 0.15 0.08 0.62 -0.75 4.39 4.49 3g1fB1 THR 124 HB 0.10 -0.00 -0.01 -0.04 4.32 4.37 3g1fB1 THR 124 HG23 0.21 0.03 -0.07 -0.04 1.22 1.35 3g1fB1 GLU 125 H 0.11 0.32 0.20 -0.55 8.60 8.69 3g1fB1 GLU 125 HA 0.12 0.11 0.70 -0.75 4.29 4.47 3g1fB1 GLU 125 HB2 0.06 0.00 -0.16 -0.04 2.09 1.95 3g1fB1 GLU 125 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 3g1fB1 GLU 125 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 3g1fB1 GLU 125 HG3 0.05 0.05 -0.01 -0.04 2.34 2.40 3g1fB1 MET 126 H 0.12 0.15 0.09 -0.55 8.47 8.28 3g1fB1 MET 126 HA 0.15 0.19 0.81 -0.75 4.52 4.92 3g1fB1 MET 126 HB2 0.29 0.01 0.03 -0.04 2.15 2.43 3g1fB1 MET 126 HB3 0.42 -0.11 0.02 -0.04 2.03 2.32 3g1fB1 MET 126 HG2 0.24 0.06 -0.15 -0.04 2.63 2.73 3g1fB1 MET 126 HG3 0.32 0.01 -0.18 -0.04 2.56 2.66 3g1fB1 MET 126 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.08 3g1fB1 SER 127 H 0.18 0.09 0.10 -0.55 8.46 8.28 3g1fB1 SER 127 HA 0.05 0.19 0.52 -0.75 4.49 4.49 3g1fB1 SER 127 HB2 0.06 0.02 0.01 -0.04 3.95 3.99 3g1fB1 SER 127 HB3 0.06 0.04 0.01 -0.04 3.93 4.01 3g1fB1 HIS 128 H 0.50 -0.04 -0.03 -0.55 8.41 8.29 3g1fB1 HIS 128 HA 0.02 0.19 0.43 -0.75 4.63 4.51 3g1fB1 HIS 128 HB2 0.02 0.06 0.12 -0.04 3.26 3.43 3g1fB1 HIS 128 HB3 0.03 -0.00 0.09 -0.04 3.20 3.28 3g1fB1 HIS 128 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 3g1fB1 HIS 128 HE1 0.09 0.02 -0.09 -0.04 7.75 7.73 3g1fB1 PRO 129 HA -0.10 0.18 0.48 -0.51 4.44 4.48 3g1fB1 PRO 129 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 3g1fB1 PRO 129 HB3 -0.02 0.12 0.14 -0.04 2.02 2.21 3g1fB1 PRO 129 HG2 0.05 -0.08 0.15 -0.04 2.03 2.11 3g1fB1 PRO 129 HG3 0.03 0.12 0.12 -0.04 2.03 2.25 3g1fB1 PRO 129 HD2 0.14 0.04 0.24 -0.04 3.68 4.06 3g1fB1 PRO 129 HD3 0.04 0.24 0.22 -0.04 3.65 4.10 3g1fB1 GLY 130 H -0.02 0.17 -0.02 -0.55 8.43 8.01 3g1fB1 GLY 130 HA2 -0.09 0.09 0.39 -0.51 4.01 3.89 3g1fB1 GLY 130 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 3g1fB1 ALA 131 H -0.65 0.24 -0.99 -0.55 8.40 6.46 3g1fB1 ALA 131 HA -0.13 -0.07 0.31 -0.75 4.34 3.69 3g1fB1 ALA 131 HB3 -0.32 0.01 -0.04 -0.04 1.41 1.01 3g1fB1 GLU 132 H -0.17 0.57 -0.39 -0.55 8.60 8.07 3g1fB1 GLU 132 HA -0.10 0.01 0.43 -0.75 4.29 3.88 3g1fB1 GLU 132 HB2 -0.13 -0.03 0.07 -0.04 2.09 1.97 3g1fB1 GLU 132 HB3 -0.09 0.00 0.03 -0.04 1.99 1.89 3g1fB1 GLU 132 HG2 -0.10 -0.07 0.02 -0.04 2.34 2.15 3g1fB1 GLU 132 HG3 -0.10 0.36 0.18 -0.04 2.34 2.73 3g1fB1 MET 133 H -0.25 0.22 -0.06 -0.55 8.47 7.83 3g1fB1 MET 133 HA -0.39 0.06 0.33 -0.75 4.52 3.77 3g1fB1 MET 133 HB2 -0.79 -0.01 0.16 -0.04 2.15 1.47 3g1fB1 MET 133 HB3 -1.57 0.02 0.03 -0.04 2.03 0.46 3g1fB1 MET 133 HG2 -0.31 0.02 0.07 -0.04 2.63 2.36 3g1fB1 MET 133 HG3 -0.26 -0.03 0.15 -0.04 2.56 2.38 3g1fB1 MET 133 HE3 -0.13 0.01 0.01 -0.04 2.10 1.95 3g1fB1 PHE 134 H -0.25 -0.02 -0.10 -0.55 8.34 7.43 3g1fB1 PHE 134 HA -0.04 0.32 1.14 -0.75 4.62 5.29 3g1fB1 PHE 134 HB2 -0.13 -0.04 -0.01 -0.04 3.15 2.93 3g1fB1 PHE 134 HB3 -0.08 0.05 0.01 -0.04 3.06 3.00 3g1fB1 PHE 134 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.14 3g1fB1 PHE 134 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 3g1fB1 PHE 134 HZ -0.04 0.01 -0.03 -0.04 7.32 7.23 3g1fB1 ILE 135 H 0.07 0.03 0.10 -0.55 8.25 7.90 3g1fB1 ILE 135 HA 0.08 0.07 0.42 -0.75 4.18 4.00 3g1fB1 ILE 135 HB 0.04 0.10 0.26 -0.04 1.89 2.25 3g1fB1 ILE 135 HG12 0.10 0.04 0.04 -0.04 1.49 1.63 3g1fB1 ILE 135 HG13 0.01 -0.03 0.07 -0.04 1.21 1.21 3g1fB1 ILE 135 HG23 0.11 -0.00 -0.00 -0.04 0.93 1.00 3g1fB1 ILE 135 HD13 0.18 -0.01 -0.02 -0.04 0.88 0.98 3g1fB1 GLN 136 H -0.01 0.56 0.02 -0.55 8.47 8.49 3g1fB1 GLN 136 HA 0.02 -0.02 0.40 -0.75 4.36 4.00 3g1fB1 GLN 136 HB2 -0.03 0.00 0.06 -0.04 2.15 2.15 3g1fB1 GLN 136 HB3 -0.04 0.16 0.12 -0.04 2.02 2.23 3g1fB1 GLN 136 HG2 -0.02 0.05 -0.14 -0.04 2.40 2.25 3g1fB1 GLN 136 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 3g1fB1 GLN 136 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 3g1fB1 GLN 136 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 3g1fB1 GLY 137 H 0.01 0.25 -0.28 -0.55 8.43 7.86 3g1fB1 GLY 137 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 3g1fB1 GLY 137 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 3g1fB1 ALA 138 H 0.05 0.47 -0.30 -0.55 8.40 8.08 3g1fB1 ALA 138 HA 0.05 0.15 0.92 -0.75 4.34 4.70 3g1fB1 ALA 138 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 3g1fB1 ALA 139 H 0.05 0.36 0.02 -0.55 8.40 8.27 3g1fB1 ALA 139 HA 0.08 0.18 0.40 -0.75 4.34 4.25 3g1fB1 ALA 139 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 3g1fB1 ASP 140 H 0.02 0.21 -0.16 -0.55 8.40 7.93 3g1fB1 ASP 140 HA 0.00 0.07 0.42 -0.75 4.63 4.37 3g1fB1 ASP 140 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 3g1fB1 ASP 140 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.65 3g1fB1 GLU 141 H 0.03 0.21 -0.17 -0.55 8.60 8.13 3g1fB1 GLU 141 HA 0.02 0.06 0.47 -0.75 4.29 4.09 3g1fB1 GLU 141 HB2 0.03 0.04 0.18 -0.04 2.09 2.29 3g1fB1 GLU 141 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 3g1fB1 GLU 141 HG2 0.03 -0.02 0.07 -0.04 2.34 2.37 3g1fB1 GLU 141 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 3g1fB1 ILE 142 H 0.06 0.61 -0.18 -0.55 8.25 8.19 3g1fB1 ILE 142 HA 0.08 0.00 0.45 -0.75 4.18 3.96 3g1fB1 ILE 142 HB 0.10 0.21 0.15 -0.04 1.89 2.31 3g1fB1 ILE 142 HG12 0.11 -0.02 -0.13 -0.04 1.49 1.41 3g1fB1 ILE 142 HG13 0.09 0.11 -0.06 -0.04 1.21 1.31 3g1fB1 ILE 142 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.90 3g1fB1 ILE 142 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.88 3g1fB1 ALA 143 H 0.06 0.59 0.00 -0.55 8.40 8.51 3g1fB1 ALA 143 HA 0.16 0.02 0.36 -0.75 4.34 4.12 3g1fB1 ALA 143 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3g1fB1 ARG 144 H 0.03 0.43 -0.39 -0.55 8.46 7.98 3g1fB1 ARG 144 HA 0.01 0.12 0.42 -0.75 4.34 4.14 3g1fB1 ARG 144 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 3g1fB1 ARG 144 HB3 0.02 -0.05 0.02 -0.04 1.80 1.74 3g1fB1 ARG 144 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 3g1fB1 ARG 144 HG3 0.00 0.21 0.03 -0.04 1.67 1.88 3g1fB1 ARG 144 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 3g1fB1 ARG 144 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 3g1fB1 MET 145 H 0.06 0.54 -0.11 -0.55 8.47 8.41 3g1fB1 MET 145 HA 0.04 -0.03 0.47 -0.75 4.52 4.25 3g1fB1 MET 145 HB2 0.05 0.06 0.17 -0.04 2.15 2.39 3g1fB1 MET 145 HB3 0.07 0.17 0.20 -0.04 2.03 2.43 3g1fB1 MET 145 HG2 0.04 -0.00 -0.10 -0.04 2.63 2.53 3g1fB1 MET 145 HG3 0.03 -0.06 0.06 -0.04 2.56 2.56 3g1fB1 MET 145 HE3 0.05 0.04 -0.04 -0.04 2.10 2.11 3g1fB1 GLY 146 H 0.12 0.65 -0.32 -0.55 8.43 8.34 3g1fB1 GLY 146 HA2 0.09 -0.09 0.26 -0.51 4.01 3.75 3g1fB1 GLY 146 HA3 0.31 0.08 0.26 -0.51 4.01 4.15 3g1fB1 VAL 147 H 0.10 0.25 -0.51 -0.55 8.24 7.52 3g1fB1 VAL 147 HA 0.13 0.17 0.58 -0.75 4.13 4.26 3g1fB1 VAL 147 HB 0.03 0.01 0.15 -0.04 2.12 2.27 3g1fB1 VAL 147 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 3g1fB1 VAL 147 HG23 -0.01 0.11 -0.05 -0.04 0.95 0.96 3g1fB1 ASP 148 H 0.04 0.54 0.10 -0.55 8.40 8.53 3g1fB1 ASP 148 HA 0.02 0.03 0.42 -0.75 4.63 4.34 3g1fB1 ASP 148 HB2 0.03 -0.00 0.21 -0.04 2.71 2.91 3g1fB1 ASP 148 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 3g1fB1 LEU 149 H 0.04 0.70 -0.13 -0.55 8.37 8.43 3g1fB1 LEU 149 HA 0.02 -0.03 0.30 -0.75 4.35 3.89 3g1fB1 LEU 149 HB2 0.02 0.08 0.00 -0.04 1.64 1.70 3g1fB1 LEU 149 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 3g1fB1 LEU 149 HG 0.03 0.05 0.04 -0.04 1.64 1.71 3g1fB1 LEU 149 HD13 0.02 -0.06 -0.11 -0.04 0.93 0.74 3g1fB1 LEU 149 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 3g1fB1 GLY 150 H 0.04 0.30 -0.69 -0.55 8.43 7.53 3g1fB1 GLY 150 HA2 0.03 0.08 0.28 -0.51 4.01 3.89 3g1fB1 GLY 150 HA3 0.01 0.05 0.70 -0.51 4.01 4.25 3g1fB1 VAL 151 H 0.03 0.56 0.11 -0.55 8.24 8.39 3g1fB1 VAL 151 HA -0.10 -0.02 0.51 -0.75 4.13 3.77 3g1fB1 VAL 151 HB -0.11 0.12 0.14 -0.04 2.12 2.23 3g1fB1 VAL 151 HG13 -0.68 -0.05 -0.08 -0.04 0.97 0.12 3g1fB1 VAL 151 HG23 -0.09 -0.04 -0.04 -0.04 0.95 0.75 3g1fB1 LYS 152 H -0.14 0.08 0.27 -0.55 8.42 8.07 3g1fB1 LYS 152 HA 0.11 0.27 0.90 -0.75 4.32 4.84 3g1fB1 LYS 152 HB2 -0.08 -0.04 0.12 -0.04 1.87 1.84 3g1fB1 LYS 152 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 3g1fB1 LYS 152 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 3g1fB1 LYS 152 HG3 -0.02 0.14 -0.02 -0.04 1.46 1.52 3g1fB1 LYS 152 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 3g1fB1 LYS 152 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 3g1fB1 LYS 152 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 3g1fB1 LYS 152 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.95 3g1fB1 ASN 153 H -0.39 0.10 0.14 -0.55 8.53 7.83 3g1fB1 ASN 153 HA -0.12 0.34 1.04 -0.75 4.76 5.27 3g1fB1 ASN 153 HB2 -0.84 0.21 0.20 -0.04 2.88 2.40 3g1fB1 ASN 153 HB3 -1.91 -0.04 -0.04 -0.04 2.79 0.76 3g1fB1 ASN 153 HD21 -0.23 0.06 -0.08 -0.04 7.03 6.74 3g1fB1 ASN 153 HD22 -0.33 0.09 0.05 -0.04 7.74 7.50 3g1fB1 TYR 154 H 0.13 0.71 0.34 -0.55 8.29 8.92 3g1fB1 TYR 154 HA 0.06 0.11 1.02 -0.75 4.56 5.00 3g1fB1 TYR 154 HB2 0.01 0.03 -0.05 -0.04 3.06 3.01 3g1fB1 TYR 154 HB3 0.04 -0.06 0.06 -0.04 2.98 2.97 3g1fB1 TYR 154 HD2 0.00 0.03 -0.22 -0.04 7.15 6.92 3g1fB1 TYR 154 HE2 -0.00 0.05 -0.18 -0.04 6.85 6.68 3g1fB1 VAL 155 H 0.20 0.61 0.36 -0.55 8.24 8.86 3g1fB1 VAL 155 HA 0.14 0.26 0.99 -0.75 4.13 4.76 3g1fB1 VAL 155 HB 0.09 -0.12 -0.03 -0.04 2.12 2.03 3g1fB1 VAL 155 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 3g1fB1 VAL 155 HG23 0.15 -0.01 -0.32 -0.04 0.95 0.72 3g1fB1 GLY 156 H 0.07 0.69 0.36 -0.55 8.43 9.01 3g1fB1 GLY 156 HA2 0.08 0.09 0.91 -0.51 4.01 4.58 3g1fB1 GLY 156 HA3 0.06 0.06 0.24 -0.51 4.01 3.87 3g1fB1 PRO 157 HA 0.05 0.13 0.67 -0.51 4.44 4.78 3g1fB1 PRO 157 HB2 0.04 -0.06 -0.15 -0.04 2.28 2.07 3g1fB1 PRO 157 HB3 0.06 -0.01 -0.42 -0.04 2.02 1.61 3g1fB1 PRO 157 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 3g1fB1 PRO 157 HG3 0.04 0.07 -0.13 -0.04 2.03 1.97 3g1fB1 PRO 157 HD2 0.05 0.12 0.10 -0.04 3.68 3.91 3g1fB1 PRO 157 HD3 0.06 0.19 0.07 -0.04 3.65 3.93 3g1fB1 SER 158 H 0.03 0.62 0.22 -0.55 8.46 8.78 3g1fB1 SER 158 HA 0.04 0.18 0.41 -0.75 4.49 4.37 3g1fB1 SER 158 HB2 0.01 -0.01 -0.09 -0.04 3.95 3.82 3g1fB1 SER 158 HB3 0.02 0.08 -0.19 -0.04 3.93 3.80 3g1fB1 THR 159 H 0.03 0.05 -0.18 -0.55 8.28 7.63 3g1fB1 THR 159 HA 0.01 0.10 0.27 -0.75 4.39 4.01 3g1fB1 THR 159 HB 0.01 0.11 0.08 -0.04 4.32 4.48 3g1fB1 THR 159 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 3g1fB1 ARG 160 H 0.03 0.17 -1.02 -0.55 8.46 7.09 3g1fB1 ARG 160 HA 0.02 0.23 0.71 -0.75 4.34 4.54 3g1fB1 ARG 160 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 3g1fB1 ARG 160 HB3 0.01 -0.13 0.10 -0.04 1.80 1.74 3g1fB1 ARG 160 HG2 -0.00 0.15 -0.08 -0.04 1.67 1.69 3g1fB1 ARG 160 HG3 0.00 -0.06 -0.51 -0.04 1.67 1.06 3g1fB1 ARG 160 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 3g1fB1 ARG 160 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3g1fB1 PRO 161 HA 0.16 0.10 0.32 -0.51 4.44 4.51 3g1fB1 PRO 161 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 3g1fB1 PRO 161 HB3 0.14 0.09 0.01 -0.04 2.02 2.22 3g1fB1 PRO 161 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 3g1fB1 PRO 161 HG3 0.05 0.07 0.03 -0.04 2.03 2.15 3g1fB1 PRO 161 HD2 0.03 0.11 0.04 -0.04 3.68 3.82 3g1fB1 PRO 161 HD3 0.03 0.24 -0.34 -0.04 3.65 3.54 3g1fB1 GLU 162 H 0.03 0.11 -0.33 -0.55 8.60 7.86 3g1fB1 GLU 162 HA -0.04 0.13 0.44 -0.75 4.29 4.06 3g1fB1 GLU 162 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 3g1fB1 GLU 162 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 3g1fB1 GLU 162 HG2 -0.01 0.00 -0.08 -0.04 2.34 2.20 3g1fB1 GLU 162 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 3g1fB1 ARG 163 H -0.01 0.24 -0.11 -0.55 8.46 8.03 3g1fB1 ARG 163 HA -0.04 0.06 0.47 -0.75 4.34 4.08 3g1fB1 ARG 163 HB2 0.00 0.11 0.07 -0.04 1.90 2.04 3g1fB1 ARG 163 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 3g1fB1 ARG 163 HG2 -0.00 -0.05 0.09 -0.04 1.67 1.66 3g1fB1 ARG 163 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 3g1fB1 ARG 163 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 3g1fB1 ARG 163 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 3g1fB1 LEU 164 H 0.01 0.57 -0.11 -0.55 8.37 8.29 3g1fB1 LEU 164 HA 0.01 -0.03 0.25 -0.75 4.35 3.83 3g1fB1 LEU 164 HB2 0.09 0.14 -0.05 -0.04 1.64 1.78 3g1fB1 LEU 164 HB3 0.23 0.15 -0.01 -0.04 1.64 1.97 3g1fB1 LEU 164 HG 0.24 0.01 -0.14 -0.04 1.64 1.71 3g1fB1 LEU 164 HD13 0.06 -0.01 -0.27 -0.04 0.93 0.67 3g1fB1 LEU 164 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 3g1fB1 SER 165 H -0.25 0.28 -0.52 -0.55 8.46 7.41 3g1fB1 SER 165 HA -1.02 0.12 0.52 -0.75 4.49 3.35 3g1fB1 SER 165 HB2 -1.56 0.03 0.05 -0.04 3.95 2.42 3g1fB1 SER 165 HB3 -0.44 0.07 0.11 -0.04 3.93 3.63 3g1fB1 ARG 166 H -0.18 0.35 -0.09 -0.55 8.46 7.99 3g1fB1 ARG 166 HA -0.13 0.05 0.44 -0.75 4.34 3.95 3g1fB1 ARG 166 HB2 -0.09 0.02 0.14 -0.04 1.90 1.94 3g1fB1 ARG 166 HB3 -0.07 0.07 0.20 -0.04 1.80 1.96 3g1fB1 ARG 166 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.53 3g1fB1 ARG 166 HG3 -0.06 -0.02 -0.18 -0.04 1.67 1.37 3g1fB1 ARG 166 HD2 -0.07 0.01 0.11 -0.04 3.22 3.23 3g1fB1 ARG 166 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 3g1fB1 LEU 167 H -0.09 0.64 -0.14 -0.55 8.37 8.23 3g1fB1 LEU 167 HA -0.09 -0.04 0.30 -0.75 4.35 3.77 3g1fB1 LEU 167 HB2 -0.04 0.06 0.01 -0.04 1.64 1.63 3g1fB1 LEU 167 HB3 -0.05 0.15 -0.07 -0.04 1.64 1.62 3g1fB1 LEU 167 HG -0.00 -0.09 -0.06 -0.04 1.64 1.45 3g1fB1 LEU 167 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.72 3g1fB1 LEU 167 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.64 3g1fB1 ARG 168 H -0.11 0.34 -0.34 -0.55 8.46 7.80 3g1fB1 ARG 168 HA -0.08 0.06 0.30 -0.75 4.34 3.87 3g1fB1 ARG 168 HB2 0.01 0.03 0.08 -0.04 1.90 1.99 3g1fB1 ARG 168 HB3 -0.11 0.07 0.10 -0.04 1.80 1.82 3g1fB1 ARG 168 HG2 0.06 0.00 0.02 -0.04 1.67 1.71 3g1fB1 ARG 168 HG3 -0.02 -0.07 -0.30 -0.04 1.67 1.24 3g1fB1 ARG 168 HD2 0.01 -0.07 0.01 -0.04 3.22 3.12 3g1fB1 ARG 168 HD3 -0.03 0.02 0.13 -0.04 3.22 3.30 3g1fB1 GLU 169 H -0.12 0.30 -0.46 -0.55 8.60 7.78 3g1fB1 GLU 169 HA -0.06 0.00 0.36 -0.75 4.29 3.84 3g1fB1 GLU 169 HB2 -0.09 0.19 0.22 -0.04 2.09 2.36 3g1fB1 GLU 169 HB3 -0.06 -0.08 -0.03 -0.04 1.99 1.78 3g1fB1 GLU 169 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.21 3g1fB1 GLU 169 HG3 -0.11 0.12 0.02 -0.04 2.34 2.33 3g1fB1 ILE 170 H -0.09 0.38 -0.14 -0.55 8.25 7.85 3g1fB1 ILE 170 HA -0.06 0.01 0.44 -0.75 4.18 3.82 3g1fB1 ILE 170 HB -0.12 0.04 0.12 -0.04 1.89 1.88 3g1fB1 ILE 170 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 3g1fB1 ILE 170 HG13 -0.07 0.23 0.03 -0.04 1.21 1.36 3g1fB1 ILE 170 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.55 3g1fB1 ILE 170 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.75 3g1fB1 ILE 171 H -0.19 0.53 -0.01 -0.55 8.25 8.02 3g1fB1 ILE 171 HA -0.21 0.03 0.29 -0.75 4.18 3.54 3g1fB1 ILE 171 HB -0.48 -0.02 -0.08 -0.04 1.89 1.28 3g1fB1 ILE 171 HG12 -0.19 0.11 -0.03 -0.04 1.49 1.33 3g1fB1 ILE 171 HG13 -0.13 0.34 -0.25 -0.04 1.21 1.13 3g1fB1 ILE 171 HG23 -0.98 -0.02 -0.07 -0.04 0.93 -0.18 3g1fB1 ILE 171 HD13 -0.12 -0.05 -0.28 -0.04 0.88 0.38 3g1fB1 GLY 172 H -0.08 0.35 -0.41 -0.55 8.43 7.74 3g1fB1 GLY 172 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 3g1fB1 GLY 172 HA3 -0.02 0.12 0.75 -0.51 4.01 4.35 3g1fB1 GLN 173 H 0.00 0.06 0.16 -0.55 8.47 8.14 3g1fB1 GLN 173 HA 0.01 0.23 0.70 -0.75 4.36 4.54 3g1fB1 GLN 173 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 3g1fB1 GLN 173 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3g1fB1 GLN 173 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 3g1fB1 GLN 173 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 3g1fB1 GLN 173 HE21 -0.01 0.04 -0.19 -0.04 6.97 6.77 3g1fB1 GLN 173 HE22 -0.01 -0.05 -0.14 -0.04 7.69 7.45 3g1fB1 ASP 174 H 0.02 0.02 -0.02 -0.55 8.40 7.87 3g1fB1 ASP 174 HA 0.05 0.25 0.87 -0.75 4.63 5.05 3g1fB1 ASP 174 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 3g1fB1 ASP 174 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 3g1fB1 SER 175 H 0.05 0.34 -0.64 -0.55 8.46 7.67 3g1fB1 SER 175 HA 0.11 0.17 0.80 -0.75 4.49 4.82 3g1fB1 SER 175 HB2 0.02 0.03 -0.32 -0.04 3.95 3.63 3g1fB1 SER 175 HB3 0.17 -0.04 -0.19 -0.04 3.93 3.83 3g1fB1 PHE 176 H 0.21 0.79 0.35 -0.55 8.34 9.13 3g1fB1 PHE 176 HA 0.04 0.12 0.75 -0.75 4.62 4.78 3g1fB1 PHE 176 HB2 -0.03 0.05 0.05 -0.04 3.15 3.18 3g1fB1 PHE 176 HB3 -0.13 -0.10 0.13 -0.04 3.06 2.92 3g1fB1 PHE 176 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.22 3g1fB1 PHE 176 HE2 0.17 -0.02 -0.12 -0.04 7.38 7.37 3g1fB1 PHE 176 HZ 0.09 -0.02 -0.16 -0.04 7.32 7.19 3g1fB1 LEU 177 H -0.56 0.20 0.25 -0.55 8.37 7.71 3g1fB1 LEU 177 HA 0.03 0.26 0.93 -0.75 4.35 4.81 3g1fB1 LEU 177 HB2 0.00 0.11 -0.26 -0.04 1.64 1.45 3g1fB1 LEU 177 HB3 -0.08 0.03 0.08 -0.04 1.64 1.63 3g1fB1 LEU 177 HG -0.01 -0.10 -0.33 -0.04 1.64 1.16 3g1fB1 LEU 177 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.75 3g1fB1 LEU 177 HD23 0.02 0.05 -0.24 -0.04 0.89 0.68 3g1fB1 ILE 178 H 0.06 0.42 0.30 -0.55 8.25 8.49 3g1fB1 ILE 178 HA -0.08 0.35 0.92 -0.75 4.18 4.61 3g1fB1 ILE 178 HB 0.00 -0.02 -0.12 -0.04 1.89 1.71 3g1fB1 ILE 178 HG12 0.22 0.20 0.06 -0.04 1.49 1.94 3g1fB1 ILE 178 HG13 0.05 -0.12 -0.17 -0.04 1.21 0.92 3g1fB1 ILE 178 HG23 0.05 0.01 -0.34 -0.04 0.93 0.61 3g1fB1 ILE 178 HD13 -0.14 -0.02 -0.23 -0.04 0.88 0.45 3g1fB1 SER 179 H -0.01 0.49 0.29 -0.55 8.46 8.68 3g1fB1 SER 179 HA 0.03 0.34 1.21 -0.75 4.49 5.32 3g1fB1 SER 179 HB2 0.01 -0.04 0.01 -0.04 3.95 3.89 3g1fB1 SER 179 HB3 0.03 -0.09 -0.14 -0.04 3.93 3.68 3g1fB1 PRO 180 HA 0.01 0.25 0.79 -0.51 4.44 4.98 3g1fB1 PRO 180 HB2 0.02 -0.07 0.05 -0.04 2.28 2.25 3g1fB1 PRO 180 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 3g1fB1 PRO 180 HG2 0.04 -0.10 -0.00 -0.04 2.03 1.93 3g1fB1 PRO 180 HG3 0.03 0.05 -0.02 -0.04 2.03 2.04 3g1fB1 PRO 180 HD2 0.04 0.73 0.40 -0.04 3.68 4.81 3g1fB1 PRO 180 HD3 0.02 0.15 0.02 -0.04 3.65 3.80 3g1fB1 GLY 181 H 0.01 0.19 0.22 -0.55 8.43 8.31 3g1fB1 GLY 181 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 3g1fB1 GLY 181 HA3 0.03 0.15 0.81 -0.51 4.01 4.48 3g1fB1 VAL 182 H 0.00 0.22 -0.01 -0.55 8.24 7.90 3g1fB1 VAL 182 HA -0.01 0.09 0.52 -0.75 4.13 3.98 3g1fB1 VAL 182 HB -0.01 0.06 0.08 -0.04 2.12 2.21 3g1fB1 VAL 182 HG13 -0.02 0.04 -0.26 -0.04 0.97 0.68 3g1fB1 VAL 182 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3g1fB1 GLY 183 H -0.02 0.61 0.17 -0.55 8.43 8.65 3g1fB1 GLY 183 HA2 -0.03 0.16 0.34 -0.51 4.01 3.97 3g1fB1 GLY 183 HA3 -0.04 0.04 0.84 -0.51 4.01 4.34 3g1fB1 ALA 184 H -0.04 0.07 0.08 -0.55 8.40 7.96 3g1fB1 ALA 184 HA -0.03 0.18 0.42 -0.75 4.34 4.15 3g1fB1 ALA 184 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.38 3g1fB1 GLN 185 H -0.01 -0.04 -0.23 -0.55 8.47 7.66 3g1fB1 GLN 185 HA 0.01 0.12 0.43 -0.75 4.36 4.16 3g1fB1 GLN 185 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 3g1fB1 GLN 185 HB3 0.03 0.09 0.07 -0.04 2.02 2.16 3g1fB1 GLN 185 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 3g1fB1 GLN 185 HG3 0.02 -0.11 0.02 -0.04 2.39 2.27 3g1fB1 GLN 185 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 3g1fB1 GLN 185 HE22 0.03 -0.06 0.03 -0.04 7.69 7.65 3g1fB1 GLY 186 H -0.01 -0.05 -0.63 -0.55 8.43 7.19 3g1fB1 GLY 186 HA2 -0.01 0.09 0.23 -0.51 4.01 3.82 3g1fB1 GLY 186 HA3 -0.00 0.22 0.90 -0.51 4.01 4.62 3g1fB1 GLY 187 H -0.00 0.57 0.17 -0.55 8.43 8.62 3g1fB1 GLY 187 HA2 0.00 0.19 0.40 -0.51 4.01 4.09 3g1fB1 GLY 187 HA3 0.00 -0.06 -0.05 -0.51 4.01 3.39 3g1fB1 ASP 188 H -0.01 0.21 0.17 -0.55 8.40 8.22 3g1fB1 ASP 188 HA -0.02 0.23 0.81 -0.75 4.63 4.90 3g1fB1 ASP 188 HB2 -0.01 0.14 0.10 -0.04 2.71 2.90 3g1fB1 ASP 188 HB3 -0.02 -0.03 0.22 -0.04 2.70 2.83 3g1fB1 PRO 189 HA -0.03 0.04 0.34 -0.51 4.44 4.29 3g1fB1 PRO 189 HB2 -0.03 0.11 -0.05 -0.04 2.28 2.27 3g1fB1 PRO 189 HB3 -0.03 0.10 0.03 -0.04 2.02 2.07 3g1fB1 PRO 189 HG2 -0.03 0.06 0.03 -0.04 2.03 2.05 3g1fB1 PRO 189 HG3 -0.03 -0.03 -0.03 -0.04 2.03 1.90 3g1fB1 PRO 189 HD2 -0.03 0.14 0.21 -0.04 3.68 3.96 3g1fB1 PRO 189 HD3 -0.02 0.24 0.29 -0.04 3.65 4.12 3g1fB1 GLY 190 H -0.04 -0.03 -0.41 -0.55 8.43 7.41 3g1fB1 GLY 190 HA2 -0.05 0.26 0.64 -0.51 4.01 4.34 3g1fB1 GLY 190 HA3 -0.05 0.05 0.29 -0.51 4.01 3.79 3g1fB1 GLU 191 H -0.05 0.02 0.01 -0.55 8.60 8.03 3g1fB1 GLU 191 HA -0.12 0.10 0.33 -0.75 4.29 3.85 3g1fB1 GLU 191 HB2 -0.03 -0.05 0.16 -0.04 2.09 2.13 3g1fB1 GLU 191 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3g1fB1 GLU 191 HG2 -0.02 0.03 0.05 -0.04 2.34 2.35 3g1fB1 GLU 191 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3g1fB1 THR 192 H -0.06 0.36 -0.22 -0.55 8.28 7.82 3g1fB1 THR 192 HA -0.03 0.01 0.35 -0.75 4.39 3.97 3g1fB1 THR 192 HB -0.04 0.06 -0.05 -0.04 4.32 4.25 3g1fB1 THR 192 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.01 3g1fB1 LEU 193 H -0.09 0.28 -0.34 -0.55 8.37 7.67 3g1fB1 LEU 193 HA -0.08 0.10 0.32 -0.75 4.35 3.94 3g1fB1 LEU 193 HB2 -0.08 0.10 0.10 -0.04 1.64 1.72 3g1fB1 LEU 193 HB3 -0.06 0.03 0.14 -0.04 1.64 1.71 3g1fB1 LEU 193 HG -0.05 -0.07 0.06 -0.04 1.64 1.54 3g1fB1 LEU 193 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 3g1fB1 LEU 193 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 3g1fB1 ARG 194 H -0.36 0.23 -0.84 -0.55 8.46 6.94 3g1fB1 ARG 194 HA -0.24 0.11 0.55 -0.75 4.34 4.01 3g1fB1 ARG 194 HB2 -1.16 0.11 0.08 -0.04 1.90 0.89 3g1fB1 ARG 194 HB3 -0.65 -0.07 0.03 -0.04 1.80 1.07 3g1fB1 ARG 194 HG2 -0.21 -0.05 -0.03 -0.04 1.67 1.34 3g1fB1 ARG 194 HG3 -0.24 0.11 -0.10 -0.04 1.67 1.39 3g1fB1 ARG 194 HD2 -0.15 -0.11 -0.08 -0.04 3.22 2.84 3g1fB1 ARG 194 HD3 -0.28 0.18 0.19 -0.04 3.22 3.27 3g1fB1 PHE 195 H -0.30 0.18 -0.01 -0.55 8.34 7.65 3g1fB1 PHE 195 HA -0.02 0.22 0.88 -0.75 4.62 4.94 3g1fB1 PHE 195 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.96 3g1fB1 PHE 195 HB3 -0.03 0.01 0.03 -0.04 3.06 3.03 3g1fB1 PHE 195 HD2 -0.02 0.05 -0.18 -0.04 7.28 7.09 3g1fB1 PHE 195 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 3g1fB1 PHE 195 HZ -0.01 -0.06 -0.06 -0.04 7.32 7.15 3g1fB1 ALA 196 H -0.00 0.19 0.08 -0.55 8.40 8.12 3g1fB1 ALA 196 HA -0.02 0.15 0.70 -0.75 4.34 4.42 3g1fB1 ALA 196 HB3 -0.02 -0.01 -0.19 -0.04 1.41 1.15 3g1fB1 ASP 197 H -0.21 0.24 0.28 -0.55 8.40 8.17 3g1fB1 ASP 197 HA -0.06 0.12 0.45 -0.75 4.63 4.39 3g1fB1 ASP 197 HB2 -0.88 0.05 0.20 -0.04 2.71 2.04 3g1fB1 ASP 197 HB3 -0.08 -0.03 0.14 -0.04 2.70 2.70 3g1fB1 ALA 198 H -0.12 0.16 -0.09 -0.55 8.40 7.80 3g1fB1 ALA 198 HA -0.02 0.15 0.49 -0.75 4.34 4.20 3g1fB1 ALA 198 HB3 0.03 0.07 -0.07 -0.04 1.41 1.41 3g1fB1 ILE 199 H -0.01 0.61 0.33 -0.55 8.25 8.63 3g1fB1 ILE 199 HA -0.01 0.05 1.03 -0.75 4.18 4.50 3g1fB1 ILE 199 HB -0.01 -0.11 0.05 -0.04 1.89 1.78 3g1fB1 ILE 199 HG12 -0.01 0.22 0.12 -0.04 1.49 1.78 3g1fB1 ILE 199 HG13 -0.01 -0.10 -0.09 -0.04 1.21 0.97 3g1fB1 ILE 199 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3g1fB1 ILE 199 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 3g1fB1 ILE 200 H -0.01 0.50 0.24 -0.55 8.25 8.43 3g1fB1 ILE 200 HA -0.01 0.33 0.92 -0.75 4.18 4.67 3g1fB1 ILE 200 HB -0.01 -0.16 -0.06 -0.04 1.89 1.62 3g1fB1 ILE 200 HG12 -0.03 0.10 -0.29 -0.04 1.49 1.24 3g1fB1 ILE 200 HG13 -0.01 -0.04 -0.63 -0.04 1.21 0.48 3g1fB1 ILE 200 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 3g1fB1 ILE 200 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.49 3g1fB1 VAL 201 H 0.00 0.55 0.24 -0.55 8.24 8.48 3g1fB1 VAL 201 HA -0.01 0.12 1.09 -0.75 4.13 4.57 3g1fB1 VAL 201 HB -0.01 0.07 0.07 -0.04 2.12 2.21 3g1fB1 VAL 201 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 3g1fB1 VAL 201 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 3g1fB1 GLY 202 H -0.03 0.08 0.15 -0.55 8.43 8.08 3g1fB1 GLY 202 HA2 0.13 0.26 0.89 -0.51 4.01 4.78 3g1fB1 GLY 202 HA3 0.05 -0.00 0.46 -0.51 4.01 4.01 3g1fB1 ARG 203 H -0.25 0.15 0.16 -0.55 8.46 7.97 3g1fB1 ARG 203 HA -1.53 0.10 0.32 -0.75 4.34 2.46 3g1fB1 ARG 203 HB2 -0.19 -0.10 0.13 -0.04 1.90 1.70 3g1fB1 ARG 203 HB3 -0.24 0.12 -0.02 -0.04 1.80 1.61 3g1fB1 ARG 203 HG2 -0.17 0.09 0.02 -0.04 1.67 1.56 3g1fB1 ARG 203 HG3 -0.12 -0.06 0.10 -0.04 1.67 1.54 3g1fB1 ARG 203 HD2 -0.04 0.07 0.01 -0.04 3.22 3.21 3g1fB1 ARG 203 HD3 0.03 0.06 0.01 -0.04 3.22 3.28 3g1fB1 SER 204 H -0.17 -0.05 -0.29 -0.55 8.46 7.40 3g1fB1 SER 204 HA -0.11 0.09 0.24 -0.75 4.49 3.96 3g1fB1 SER 204 HB2 -0.07 -0.07 0.01 -0.04 3.95 3.78 3g1fB1 SER 204 HB3 -0.06 0.11 -0.01 -0.04 3.93 3.92 3g1fB1 ILE 205 H -0.19 0.47 -0.68 -0.55 8.25 7.30 3g1fB1 ILE 205 HA -0.03 0.22 1.07 -0.75 4.18 4.69 3g1fB1 ILE 205 HB 0.02 0.04 0.13 -0.04 1.89 2.04 3g1fB1 ILE 205 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 3g1fB1 ILE 205 HG13 -0.02 -0.09 -0.28 -0.04 1.21 0.77 3g1fB1 ILE 205 HG23 0.07 0.04 -0.10 -0.04 0.93 0.90 3g1fB1 ILE 205 HD13 0.03 0.03 -0.03 -0.04 0.88 0.87 3g1fB1 TYR 206 H 0.09 0.22 0.10 -0.55 8.29 8.15 3g1fB1 TYR 206 HA 0.02 0.09 0.28 -0.75 4.56 4.19 3g1fB1 TYR 206 HB2 0.01 -0.00 0.14 -0.04 3.06 3.17 3g1fB1 TYR 206 HB3 0.00 0.02 0.09 -0.04 2.98 3.05 3g1fB1 TYR 206 HD2 0.00 0.11 -0.25 -0.04 7.15 6.97 3g1fB1 TYR 206 HE2 0.00 0.06 -0.05 -0.04 6.85 6.82 3g1fB1 LEU 207 H -0.12 0.26 -0.70 -0.55 8.37 7.27 3g1fB1 LEU 207 HA 0.10 0.20 0.95 -0.75 4.35 4.84 3g1fB1 LEU 207 HB2 -0.16 0.13 -0.00 -0.04 1.64 1.56 3g1fB1 LEU 207 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 3g1fB1 LEU 207 HG -0.09 -0.12 -0.22 -0.04 1.64 1.17 3g1fB1 LEU 207 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3g1fB1 LEU 207 HD23 0.19 0.05 0.01 -0.04 0.89 1.09 3g1fB1 ALA 208 H -0.01 0.59 0.03 -0.55 8.40 8.47 3g1fB1 ALA 208 HA -0.01 0.05 0.54 -0.75 4.34 4.17 3g1fB1 ALA 208 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 3g1fB1 ASP 209 H 0.01 0.14 0.13 -0.55 8.40 8.13 3g1fB1 ASP 209 HA 0.02 0.05 0.30 -0.75 4.63 4.25 3g1fB1 ASP 209 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 3g1fB1 ASP 209 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 3g1fB1 ASN 210 H 0.02 0.02 -0.87 -0.55 8.53 7.15 3g1fB1 ASN 210 HA 0.03 0.19 0.70 -0.75 4.76 4.93 3g1fB1 ASN 210 HB2 0.02 0.09 -0.11 -0.04 2.88 2.84 3g1fB1 ASN 210 HB3 0.02 -0.00 0.07 -0.04 2.79 2.84 3g1fB1 ASN 210 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 3g1fB1 ASN 210 HD22 0.03 0.06 -0.00 -0.04 7.74 7.78 3g1fB1 PRO 211 HA 0.04 0.11 0.51 -0.51 4.44 4.58 3g1fB1 PRO 211 HB2 0.08 0.03 -0.13 -0.04 2.28 2.21 3g1fB1 PRO 211 HB3 0.08 0.10 -0.11 -0.04 2.02 2.04 3g1fB1 PRO 211 HG2 0.07 0.05 0.08 -0.04 2.03 2.18 3g1fB1 PRO 211 HG3 0.07 0.01 0.04 -0.04 2.03 2.10 3g1fB1 PRO 211 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 3g1fB1 PRO 211 HD3 0.05 0.33 0.00 -0.04 3.65 4.00 3g1fB1 ALA 212 H 0.07 0.13 -0.09 -0.55 8.40 7.97 3g1fB1 ALA 212 HA 0.22 0.18 0.56 -0.75 4.34 4.55 3g1fB1 ALA 212 HB3 0.11 0.02 0.12 -0.04 1.41 1.62 3g1fB1 ALA 213 H 0.05 0.15 -0.46 -0.55 8.40 7.59 3g1fB1 ALA 213 HA 0.01 0.13 0.69 -0.75 4.34 4.41 3g1fB1 ALA 213 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3g1fB1 ALA 214 H -0.02 0.20 -0.47 -0.55 8.40 7.56 3g1fB1 ALA 214 HA -0.04 0.13 0.78 -0.75 4.34 4.45 3g1fB1 ALA 214 HB3 -0.02 0.09 0.16 -0.04 1.41 1.61 3g1fB1 ALA 215 H -0.03 0.56 0.19 -0.55 8.40 8.58 3g1fB1 ALA 215 HA -0.09 0.05 0.47 -0.75 4.34 4.01 3g1fB1 ALA 215 HB3 0.10 0.05 0.14 -0.04 1.41 1.66 3g1fB1 ALA 216 H -0.23 -0.21 -0.89 -0.55 8.40 6.53 3g1fB1 ALA 216 HA -0.78 0.25 0.79 -0.75 4.34 3.84 3g1fB1 ALA 216 HB3 -0.21 0.05 0.05 -0.04 1.41 1.26 3g1fB1 GLY 217 H -0.13 0.02 -0.16 -0.55 8.43 7.62 3g1fB1 GLY 217 HA2 -0.07 0.11 0.44 -0.51 4.01 3.98 3g1fB1 GLY 217 HA3 -0.07 0.10 0.29 -0.51 4.01 3.82 3g1fB1 ILE 218 H -0.11 0.57 -0.02 -0.55 8.25 8.14 3g1fB1 ILE 218 HA -0.05 0.03 0.42 -0.75 4.18 3.82 3g1fB1 ILE 218 HB -0.07 0.02 0.02 -0.04 1.89 1.82 3g1fB1 ILE 218 HG12 -0.05 -0.06 -0.00 -0.04 1.49 1.34 3g1fB1 ILE 218 HG13 -0.06 0.25 0.09 -0.04 1.21 1.45 3g1fB1 ILE 218 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 3g1fB1 ILE 218 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 3g1fB1 ILE 219 H -0.14 0.10 -0.57 -0.55 8.25 7.08 3g1fB1 ILE 219 HA -0.05 0.14 0.29 -0.75 4.18 3.81 3g1fB1 ILE 219 HB -0.19 0.06 0.05 -0.04 1.89 1.77 3g1fB1 ILE 219 HG12 -0.03 0.04 0.10 -0.04 1.49 1.56 3g1fB1 ILE 219 HG13 -0.01 0.06 0.06 -0.04 1.21 1.28 3g1fB1 ILE 219 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3g1fB1 ILE 219 HD13 -0.08 0.04 -0.08 -0.04 0.88 0.72 3g1fB1 GLU 220 H -0.08 0.18 -0.52 -0.55 8.60 7.63 3g1fB1 GLU 220 HA -0.03 0.08 0.51 -0.75 4.29 4.09 3g1fB1 GLU 220 HB2 -0.05 0.10 0.20 -0.04 2.09 2.31 3g1fB1 GLU 220 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 3g1fB1 GLU 220 HG2 -0.07 0.35 0.07 -0.04 2.34 2.64 3g1fB1 GLU 220 HG3 -0.04 -0.10 -0.03 -0.04 2.34 2.12 3g1fB1 SER 221 H -0.04 0.55 -0.07 -0.55 8.46 8.35 3g1fB1 SER 221 HA -0.03 0.02 0.39 -0.75 4.49 4.12 3g1fB1 SER 221 HB2 -0.03 -0.01 0.13 -0.04 3.95 3.99 3g1fB1 SER 221 HB3 -0.04 0.10 0.10 -0.04 3.93 4.05 3g1fB1 ILE 222 H -0.03 0.16 -1.01 -0.55 8.25 6.82 3g1fB1 ILE 222 HA -0.03 0.02 0.60 -0.75 4.18 4.02 3g1fB1 ILE 222 HB -0.03 -0.06 -0.36 -0.04 1.89 1.40 3g1fB1 ILE 222 HG12 -0.03 0.05 0.05 -0.04 1.49 1.52 3g1fB1 ILE 222 HG13 -0.03 -0.05 0.20 -0.04 1.21 1.29 3g1fB1 ILE 222 HG23 -0.03 0.09 -0.12 -0.04 0.93 0.83 3g1fB1 ILE 222 HD13 -0.04 -0.01 0.09 -0.04 0.88 0.87 3g1fB1 LYS 223 H -0.02 0.24 0.01 -0.55 8.42 8.09 3g1fB1 LYS 223 HA -0.01 0.12 0.55 -0.75 4.32 4.23 3g1fB1 LYS 223 HB2 -0.02 0.33 0.20 -0.04 1.87 2.34 3g1fB1 LYS 223 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.79 3g1fB1 LYS 223 HG2 0.00 0.01 0.09 -0.04 1.46 1.52 3g1fB1 LYS 223 HG3 0.01 0.00 0.11 -0.04 1.46 1.53 3g1fB1 LYS 223 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 3g1fB1 LYS 223 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 3g1fB1 LYS 223 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3g1fB1 LYS 223 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 3g1fB1 ASP 224 H -0.02 -0.07 -0.47 -0.55 8.40 7.30 3g1fB1 ASP 224 HA -0.01 0.04 0.43 -0.75 4.63 4.34 3g1fB1 ASP 224 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.60 3g1fB1 ASP 224 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.59 3g1fB1 LEU 225 H -0.02 0.01 -0.21 -0.55 8.37 7.61 3g1fB1 LEU 225 HA -0.01 0.05 0.18 -0.75 4.35 3.82 3g1fB1 LEU 225 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 3g1fB1 LEU 225 HB3 -0.02 0.05 0.04 -0.04 1.64 1.67 3g1fB1 LEU 225 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 3g1fB1 LEU 225 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 3g1fB1 LEU 225 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80