============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 15 0.900 33.499 -6.054 23.404 -99.200 -91.000 TYR 23 0.840 48.964 -2.007 27.408 -99.200 -91.000 HIS 27 0.900 53.081 -1.719 25.231 -99.200 -91.000 TYR 29 0.840 52.043 -4.952 15.250 -99.200 -91.000 HIS 30 0.900 56.087 2.336 21.330 -99.200 -91.000 TRP 31 1.040 58.711 -2.153 22.989 -99.200 -91.000 TRP6 31 1.020 57.731 -3.954 24.162 -99.200 -91.000 HIS 32 0.900 59.907 -6.258 18.700 -99.200 -91.000 TYR 34 0.840 62.384 -2.940 9.076 -99.200 -91.000 PHE 38 1.000 61.426 3.536 15.714 -99.200 -91.000 HIS 42 0.900 58.812 4.049 19.649 -99.200 -91.000 TYR 48 0.840 46.743 3.931 16.638 -99.200 -91.000 TYR 49 0.840 51.844 1.718 24.338 -99.200 -91.000 PHE 56 1.000 42.640 -4.388 30.311 -99.200 -91.000 TYR 77 0.840 43.002 -10.261 30.106 -99.200 -91.000 PHE 104 1.000 43.261 0.364 16.347 -99.200 -91.000 TYR 106 0.840 38.029 -9.532 16.511 -99.200 -91.000 PHE 111 1.000 35.082 -2.548 21.549 -99.200 -91.000 TRP 142 1.040 39.506 8.898 7.260 -99.200 -91.000 TRP6 142 1.020 40.230 10.877 8.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fjcG1 ASP 28 HA -0.00 -0.03 0.28 -0.75 4.63 4.13 2fjcG1 ASP 28 HB2 -0.00 0.14 0.14 -0.04 2.71 2.95 2fjcG1 ASP 28 HB3 -0.00 -0.04 0.23 -0.04 2.70 2.85 2fjcG1 ALA 29 H -0.00 0.20 0.14 -0.55 8.40 8.19 2fjcG1 ALA 29 HA -0.00 0.13 0.46 -0.75 4.34 4.18 2fjcG1 ALA 29 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2fjcG1 ARG 30 H -0.00 0.03 -0.43 -0.55 8.46 7.52 2fjcG1 ARG 30 HA -0.00 0.19 0.71 -0.75 4.34 4.49 2fjcG1 ARG 30 HB2 -0.00 0.02 0.03 -0.04 1.90 1.91 2fjcG1 ARG 30 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 2fjcG1 ARG 30 HG2 -0.00 -0.00 -0.16 -0.04 1.67 1.46 2fjcG1 ARG 30 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 2fjcG1 ARG 30 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.16 2fjcG1 ARG 30 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2fjcG1 ALA 31 H -0.00 0.17 -0.06 -0.55 8.40 7.97 2fjcG1 ALA 31 HA 0.00 0.07 0.49 -0.75 4.34 4.15 2fjcG1 ALA 31 HB3 0.00 0.07 0.12 -0.04 1.41 1.56 2fjcG1 ILE 32 H -0.00 0.46 -0.07 -0.55 8.25 8.09 2fjcG1 ILE 32 HA 0.00 0.03 0.39 -0.75 4.18 3.84 2fjcG1 ILE 32 HB -0.00 0.03 0.07 -0.04 1.89 1.95 2fjcG1 ILE 32 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 2fjcG1 ILE 32 HG13 -0.00 0.19 0.10 -0.04 1.21 1.46 2fjcG1 ILE 32 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2fjcG1 ILE 32 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2fjcG1 ALA 33 H -0.00 0.21 -0.46 -0.55 8.40 7.61 2fjcG1 ALA 33 HA -0.00 0.06 0.42 -0.75 4.34 4.06 2fjcG1 ALA 33 HB3 -0.00 0.06 0.12 -0.04 1.41 1.55 2fjcG1 ALA 34 H -0.00 0.42 -0.23 -0.55 8.40 8.05 2fjcG1 ALA 34 HA -0.01 0.03 0.46 -0.75 4.34 4.07 2fjcG1 ALA 34 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2fjcG1 ILE 35 H -0.00 0.64 -0.12 -0.55 8.25 8.21 2fjcG1 ILE 35 HA 0.00 -0.00 0.45 -0.75 4.18 3.88 2fjcG1 ILE 35 HB 0.01 0.13 0.17 -0.04 1.89 2.15 2fjcG1 ILE 35 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 2fjcG1 ILE 35 HG13 0.01 0.21 0.05 -0.04 1.21 1.43 2fjcG1 ILE 35 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 2fjcG1 ILE 35 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 2fjcG1 CYS 36 H -0.01 0.67 -0.11 -0.55 8.50 8.51 2fjcG1 CYS 36 HA -0.01 -0.03 0.39 -0.75 4.58 4.18 2fjcG1 CYS 36 HB2 -0.01 0.11 0.16 -0.04 2.97 3.19 2fjcG1 CYS 36 HB3 -0.01 -0.05 -0.00 -0.04 2.97 2.87 2fjcG1 GLU 37 H -0.02 0.49 -0.29 -0.55 8.60 8.24 2fjcG1 GLU 37 HA -0.03 0.01 0.43 -0.75 4.29 3.95 2fjcG1 GLU 37 HB2 -0.02 0.16 0.18 -0.04 2.09 2.37 2fjcG1 GLU 37 HB3 -0.03 0.08 0.09 -0.04 1.99 2.09 2fjcG1 GLU 37 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2fjcG1 GLU 37 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 2fjcG1 GLN 38 H -0.06 0.44 -0.22 -0.55 8.47 8.08 2fjcG1 GLN 38 HA -0.23 0.03 0.48 -0.75 4.36 3.89 2fjcG1 GLN 38 HB2 -0.06 0.17 0.25 -0.04 2.15 2.47 2fjcG1 GLN 38 HB3 -0.19 -0.08 0.02 -0.04 2.02 1.73 2fjcG1 GLN 38 HG2 -0.05 0.12 0.06 -0.04 2.40 2.48 2fjcG1 GLN 38 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.27 2fjcG1 GLN 38 HE21 -0.02 0.00 0.05 -0.04 6.97 6.96 2fjcG1 GLN 38 HE22 0.05 -0.04 0.03 -0.04 7.69 7.69 2fjcG1 LEU 39 H -0.07 0.69 0.00 -0.55 8.37 8.44 2fjcG1 LEU 39 HA 0.06 -0.04 0.39 -0.75 4.35 4.01 2fjcG1 LEU 39 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 2fjcG1 LEU 39 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 2fjcG1 LEU 39 HG 0.10 -0.03 0.02 -0.04 1.64 1.69 2fjcG1 LEU 39 HD13 0.18 0.02 -0.00 -0.04 0.93 1.08 2fjcG1 LEU 39 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2fjcG1 ARG 40 H -0.05 0.71 -0.16 -0.55 8.46 8.40 2fjcG1 ARG 40 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 2fjcG1 ARG 40 HB2 -0.02 0.18 0.15 -0.04 1.90 2.16 2fjcG1 ARG 40 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 2fjcG1 ARG 40 HG2 0.01 -0.03 0.08 -0.04 1.67 1.68 2fjcG1 ARG 40 HG3 -0.01 0.35 0.09 -0.04 1.67 2.07 2fjcG1 ARG 40 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2fjcG1 ARG 40 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2fjcG1 GLN 41 H -0.12 0.44 -0.33 -0.55 8.47 7.91 2fjcG1 GLN 41 HA 0.01 0.03 0.42 -0.75 4.36 4.08 2fjcG1 GLN 41 HB2 -0.08 0.09 0.16 -0.04 2.15 2.28 2fjcG1 GLN 41 HB3 -0.24 0.13 0.18 -0.04 2.02 2.05 2fjcG1 GLN 41 HG2 0.03 -0.17 -0.09 -0.04 2.40 2.13 2fjcG1 GLN 41 HG3 0.03 0.19 0.07 -0.04 2.39 2.64 2fjcG1 GLN 41 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 2fjcG1 GLN 41 HE22 0.03 0.12 0.03 -0.04 7.69 7.83 2fjcG1 HIS 42 H -0.24 0.57 -0.05 -0.55 8.41 8.15 2fjcG1 HIS 42 HA -0.09 -0.03 0.40 -0.75 4.63 4.15 2fjcG1 HIS 42 HB2 0.10 0.15 0.17 -0.04 3.26 3.64 2fjcG1 HIS 42 HB3 0.25 -0.07 0.00 -0.04 3.20 3.33 2fjcG1 HIS 42 HD2 0.19 -0.05 -0.09 -0.04 6.97 6.98 2fjcG1 HIS 42 HE1 -0.24 0.01 -0.32 -0.04 7.75 7.15 2fjcG1 VAL 43 H 0.09 0.65 -0.13 -0.55 8.24 8.30 2fjcG1 VAL 43 HA 0.07 -0.01 0.41 -0.75 4.13 3.85 2fjcG1 VAL 43 HB 0.05 0.15 0.18 -0.04 2.12 2.45 2fjcG1 VAL 43 HG13 -0.22 -0.01 -0.05 -0.04 0.97 0.65 2fjcG1 VAL 43 HG23 -0.07 0.06 0.01 -0.04 0.95 0.91 2fjcG1 ALA 44 H 0.06 0.51 -0.20 -0.55 8.40 8.23 2fjcG1 ALA 44 HA -0.35 -0.06 0.42 -0.75 4.34 3.60 2fjcG1 ALA 44 HB3 0.16 0.07 0.12 -0.04 1.41 1.72 2fjcG1 ASP 45 H 0.06 0.74 -0.04 -0.55 8.40 8.61 2fjcG1 ASP 45 HA 0.05 -0.03 0.48 -0.75 4.63 4.37 2fjcG1 ASP 45 HB2 0.09 0.12 0.17 -0.04 2.71 3.05 2fjcG1 ASP 45 HB3 0.14 -0.05 0.01 -0.04 2.70 2.76 2fjcG1 LEU 46 H 0.11 0.84 -0.04 -0.55 8.37 8.74 2fjcG1 LEU 46 HA 0.13 -0.03 0.42 -0.75 4.35 4.12 2fjcG1 LEU 46 HB2 0.26 0.22 0.20 -0.04 1.64 2.29 2fjcG1 LEU 46 HB3 0.28 -0.04 -0.02 -0.04 1.64 1.82 2fjcG1 LEU 46 HG 0.21 0.05 0.02 -0.04 1.64 1.89 2fjcG1 LEU 46 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.09 2fjcG1 LEU 46 HD23 0.29 0.02 -0.20 -0.04 0.89 0.97 2fjcG1 GLY 47 H -0.05 0.73 -0.14 -0.55 8.43 8.42 2fjcG1 GLY 47 HA2 -0.55 -0.02 0.37 -0.51 4.01 3.31 2fjcG1 GLY 47 HA3 -0.49 0.07 0.31 -0.51 4.01 3.39 2fjcG1 VAL 48 H -0.07 0.57 -0.16 -0.55 8.24 8.04 2fjcG1 VAL 48 HA 0.01 -0.02 0.42 -0.75 4.13 3.79 2fjcG1 VAL 48 HB 0.01 0.09 0.16 -0.04 2.12 2.33 2fjcG1 VAL 48 HG13 -0.00 0.03 -0.21 -0.04 0.97 0.75 2fjcG1 VAL 48 HG23 0.05 0.04 -0.01 -0.04 0.95 0.99 2fjcG1 LEU 49 H 0.03 0.67 -0.12 -0.55 8.37 8.40 2fjcG1 LEU 49 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 2fjcG1 LEU 49 HB2 0.10 0.24 0.16 -0.04 1.64 2.10 2fjcG1 LEU 49 HB3 0.14 0.02 -0.00 -0.04 1.64 1.76 2fjcG1 LEU 49 HG 0.11 0.00 -0.02 -0.04 1.64 1.70 2fjcG1 LEU 49 HD13 0.33 -0.01 -0.08 -0.04 0.93 1.13 2fjcG1 LEU 49 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2fjcG1 TYR 50 H 0.09 0.68 -0.20 -0.55 8.29 8.31 2fjcG1 TYR 50 HA 0.01 -0.03 0.39 -0.75 4.56 4.17 2fjcG1 TYR 50 HB2 -0.18 0.06 0.10 -0.04 3.06 2.99 2fjcG1 TYR 50 HB3 -0.21 0.20 0.18 -0.04 2.98 3.11 2fjcG1 TYR 50 HD2 -0.10 0.02 0.02 -0.04 7.15 7.06 2fjcG1 TYR 50 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.72 2fjcG1 ILE 51 H -0.00 0.41 -0.18 -0.55 8.25 7.93 2fjcG1 ILE 51 HA -0.35 0.05 0.54 -0.75 4.18 3.66 2fjcG1 ILE 51 HB -0.04 0.12 0.15 -0.04 1.89 2.08 2fjcG1 ILE 51 HG12 -0.13 -0.02 0.02 -0.04 1.49 1.32 2fjcG1 ILE 51 HG13 0.05 0.03 0.02 -0.04 1.21 1.27 2fjcG1 ILE 51 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2fjcG1 ILE 51 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2fjcG1 LYS 52 H -0.09 0.52 -0.12 -0.55 8.42 8.17 2fjcG1 LYS 52 HA -0.24 -0.02 0.47 -0.75 4.32 3.78 2fjcG1 LYS 52 HB2 -0.08 0.18 0.15 -0.04 1.87 2.07 2fjcG1 LYS 52 HB3 -0.09 0.08 0.15 -0.04 1.79 1.89 2fjcG1 LYS 52 HG2 -0.33 -0.05 -0.06 -0.04 1.46 0.98 2fjcG1 LYS 52 HG3 -0.22 -0.17 0.13 -0.04 1.46 1.16 2fjcG1 LYS 52 HD2 -0.04 0.12 -0.03 -0.04 1.69 1.71 2fjcG1 LYS 52 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2fjcG1 LYS 52 HE2 0.17 -0.09 -0.07 -0.04 2.99 2.96 2fjcG1 LYS 52 HE3 0.02 -0.08 -0.12 -0.04 2.99 2.78 2fjcG1 LEU 53 H -0.12 0.77 -0.13 -0.55 8.37 8.34 2fjcG1 LEU 53 HA -0.02 -0.03 0.43 -0.75 4.35 3.98 2fjcG1 LEU 53 HB2 -0.05 0.19 0.14 -0.04 1.64 1.88 2fjcG1 LEU 53 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 2fjcG1 LEU 53 HG 0.05 0.13 0.04 -0.04 1.64 1.82 2fjcG1 LEU 53 HD13 0.22 -0.03 -0.19 -0.04 0.93 0.89 2fjcG1 LEU 53 HD23 0.12 -0.02 0.01 -0.04 0.89 0.95 2fjcG1 HIS 54 H -0.33 0.35 -0.34 -0.55 8.41 7.53 2fjcG1 HIS 54 HA -0.77 0.02 0.43 -0.75 4.63 3.56 2fjcG1 HIS 54 HB2 -0.87 0.18 0.21 -0.04 3.26 2.74 2fjcG1 HIS 54 HB3 -2.38 -0.04 -0.01 -0.04 3.20 0.73 2fjcG1 HIS 54 HD2 -0.48 -0.02 0.00 -0.04 6.97 6.43 2fjcG1 HIS 54 HE1 -2.26 -0.02 -0.03 -0.04 7.75 5.39 2fjcG1 ASN 55 H -0.37 0.45 -0.19 -0.55 8.53 7.88 2fjcG1 ASN 55 HA 0.12 0.00 0.37 -0.75 4.76 4.50 2fjcG1 ASN 55 HB2 -0.15 0.03 0.20 -0.04 2.88 2.92 2fjcG1 ASN 55 HB3 -0.48 0.11 0.21 -0.04 2.79 2.59 2fjcG1 ASN 55 HD21 0.08 0.09 -0.15 -0.04 7.03 7.02 2fjcG1 ASN 55 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 2fjcG1 TYR 56 H -0.40 0.45 -0.10 -0.55 8.29 7.69 2fjcG1 TYR 56 HA 0.10 -0.02 0.35 -0.75 4.56 4.23 2fjcG1 TYR 56 HB2 -0.02 0.11 0.10 -0.04 3.06 3.20 2fjcG1 TYR 56 HB3 0.01 -0.09 -0.03 -0.04 2.98 2.84 2fjcG1 TYR 56 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.03 2fjcG1 TYR 56 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 2fjcG1 HIS 57 H -0.02 0.63 -0.17 -0.55 8.41 8.30 2fjcG1 HIS 57 HA -0.07 -0.06 0.37 -0.75 4.63 4.12 2fjcG1 HIS 57 HB2 -0.26 0.04 0.10 -0.04 3.26 3.10 2fjcG1 HIS 57 HB3 -0.65 0.12 0.23 -0.04 3.20 2.86 2fjcG1 HIS 57 HD2 -0.23 -0.01 -0.05 -0.04 6.97 6.63 2fjcG1 HIS 57 HE1 -0.93 -0.06 -0.07 -0.04 7.75 6.66 2fjcG1 TRP 58 H -0.13 0.61 -0.25 -0.55 7.97 7.66 2fjcG1 TRP 58 HA 0.01 0.07 0.67 -0.75 4.62 4.61 2fjcG1 TRP 58 HB2 -0.68 0.07 0.13 -0.04 3.23 2.71 2fjcG1 TRP 58 HB3 -0.36 -0.09 0.04 -0.04 3.23 2.78 2fjcG1 TRP 58 HD1 0.08 0.01 -0.08 -0.04 7.22 7.19 2fjcG1 TRP 58 HE1 0.23 -0.04 -0.02 -0.04 10.20 10.32 2fjcG1 TRP 58 HE3 -0.07 0.01 -0.08 -0.04 7.59 7.42 2fjcG1 TRP 58 HZ2 0.06 -0.03 -0.02 -0.04 7.44 7.42 2fjcG1 TRP 58 HZ3 0.00 -0.01 -0.06 -0.04 7.13 7.02 2fjcG1 TRP 58 HH2 -0.12 -0.03 -0.02 -0.04 7.19 6.98 2fjcG1 HIS 59 H 0.15 0.56 0.09 -0.55 8.41 8.67 2fjcG1 HIS 59 HA 0.24 0.27 1.09 -0.75 4.63 5.48 2fjcG1 HIS 59 HB2 0.23 0.13 0.07 -0.04 3.26 3.65 2fjcG1 HIS 59 HB3 0.19 -0.63 0.28 -0.04 3.20 3.00 2fjcG1 HIS 59 HD2 0.14 0.04 -0.06 -0.04 6.97 7.06 2fjcG1 HIS 59 HE1 0.34 -0.00 -0.01 -0.04 7.75 8.04 2fjcG1 ILE 60 H 0.31 0.49 -0.04 -0.55 8.25 8.46 2fjcG1 ILE 60 HA 0.19 0.28 0.56 -0.75 4.18 4.46 2fjcG1 ILE 60 HB 0.10 -0.17 0.00 -0.04 1.89 1.78 2fjcG1 ILE 60 HG12 0.24 0.37 0.00 -0.04 1.49 2.06 2fjcG1 ILE 60 HG13 0.53 -0.06 -0.25 -0.04 1.21 1.39 2fjcG1 ILE 60 HG23 0.10 0.04 -0.04 -0.04 0.93 0.99 2fjcG1 ILE 60 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.57 2fjcG1 TYR 61 H -0.10 0.29 0.31 -0.55 8.29 8.25 2fjcG1 TYR 61 HA 0.06 0.14 0.58 -0.75 4.56 4.58 2fjcG1 TYR 61 HB2 -0.03 -0.06 0.11 -0.04 3.06 3.03 2fjcG1 TYR 61 HB3 0.01 0.20 -0.13 -0.04 2.98 3.02 2fjcG1 TYR 61 HD2 0.04 0.06 -0.17 -0.04 7.15 7.03 2fjcG1 TYR 61 HE2 0.02 0.00 -0.23 -0.04 6.85 6.60 2fjcG1 GLY 62 H 0.17 0.25 0.17 -0.55 8.43 8.47 2fjcG1 GLY 62 HA2 0.10 0.09 0.40 -0.51 4.01 4.08 2fjcG1 GLY 62 HA3 -0.01 0.12 0.87 -0.51 4.01 4.47 2fjcG1 ILE 63 H 0.04 0.20 0.19 -0.55 8.25 8.13 2fjcG1 ILE 63 HA 0.05 0.12 0.44 -0.75 4.18 4.04 2fjcG1 ILE 63 HB 0.02 -0.00 0.20 -0.04 1.89 2.07 2fjcG1 ILE 63 HG12 0.03 0.00 0.10 -0.04 1.49 1.58 2fjcG1 ILE 63 HG13 0.02 0.05 0.07 -0.04 1.21 1.30 2fjcG1 ILE 63 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2fjcG1 ILE 63 HD13 0.02 0.01 0.11 -0.04 0.88 0.98 2fjcG1 GLU 64 H 0.03 0.05 -0.28 -0.55 8.60 7.86 2fjcG1 GLU 64 HA 0.02 0.19 0.58 -0.75 4.29 4.32 2fjcG1 GLU 64 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.01 2fjcG1 GLU 64 HB3 -0.03 0.00 0.13 -0.04 1.99 2.06 2fjcG1 GLU 64 HG2 -0.03 0.09 0.01 -0.04 2.34 2.38 2fjcG1 GLU 64 HG3 -0.01 0.06 -0.03 -0.04 2.34 2.31 2fjcG1 PHE 65 H 0.18 0.53 -0.53 -0.55 8.34 7.97 2fjcG1 PHE 65 HA 0.00 -0.01 0.17 -0.75 4.62 4.02 2fjcG1 PHE 65 HB2 0.01 0.07 0.10 -0.04 3.15 3.30 2fjcG1 PHE 65 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 2fjcG1 PHE 65 HD2 -0.02 -0.09 -0.18 -0.04 7.28 6.94 2fjcG1 PHE 65 HE2 -0.16 0.09 -0.05 -0.04 7.38 7.22 2fjcG1 PHE 65 HZ -0.44 0.08 0.03 -0.04 7.32 6.95 2fjcG1 LYS 66 H 0.14 0.18 -0.07 -0.55 8.42 8.11 2fjcG1 LYS 66 HA -0.24 0.09 0.39 -0.75 4.32 3.80 2fjcG1 LYS 66 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2fjcG1 LYS 66 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2fjcG1 LYS 66 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.25 2fjcG1 LYS 66 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 2fjcG1 LYS 66 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2fjcG1 LYS 66 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2fjcG1 LYS 66 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2fjcG1 LYS 66 HE3 0.02 0.01 -0.00 -0.04 2.99 2.99 2fjcG1 GLN 67 H -0.05 0.17 -0.18 -0.55 8.47 7.87 2fjcG1 GLN 67 HA -0.07 0.07 0.43 -0.75 4.36 4.03 2fjcG1 GLN 67 HB2 -0.05 0.08 0.14 -0.04 2.15 2.28 2fjcG1 GLN 67 HB3 -0.07 0.01 0.01 -0.04 2.02 1.92 2fjcG1 GLN 67 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 2fjcG1 GLN 67 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 2fjcG1 GLN 67 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 2fjcG1 GLN 67 HE22 -0.01 0.01 0.07 -0.04 7.69 7.72 2fjcG1 VAL 68 H -0.11 0.52 -0.05 -0.55 8.24 8.05 2fjcG1 VAL 68 HA -0.13 0.02 0.46 -0.75 4.13 3.73 2fjcG1 VAL 68 HB -0.10 0.08 -0.01 -0.04 2.12 2.04 2fjcG1 VAL 68 HG13 -0.08 -0.00 -0.09 -0.04 0.97 0.76 2fjcG1 VAL 68 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 2fjcG1 HIS 69 H -0.28 0.85 -0.04 -0.55 8.41 8.39 2fjcG1 HIS 69 HA -0.26 0.07 0.40 -0.75 4.63 4.09 2fjcG1 HIS 69 HB2 -1.39 0.04 0.05 -0.04 3.26 1.92 2fjcG1 HIS 69 HB3 -0.50 0.07 0.17 -0.04 3.20 2.90 2fjcG1 HIS 69 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.72 2fjcG1 HIS 69 HE1 -0.39 -0.01 -0.05 -0.04 7.75 7.26 2fjcG1 GLU 70 H -0.11 0.49 -0.25 -0.55 8.60 8.19 2fjcG1 GLU 70 HA -0.16 0.03 0.48 -0.75 4.29 3.89 2fjcG1 GLU 70 HB2 -0.09 0.15 0.21 -0.04 2.09 2.32 2fjcG1 GLU 70 HB3 -0.11 -0.06 0.02 -0.04 1.99 1.80 2fjcG1 GLU 70 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2fjcG1 GLU 70 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2fjcG1 LEU 71 H -0.20 0.53 -0.05 -0.55 8.37 8.10 2fjcG1 LEU 71 HA -0.35 -0.00 0.44 -0.75 4.35 3.69 2fjcG1 LEU 71 HB2 -0.23 0.04 0.13 -0.04 1.64 1.54 2fjcG1 LEU 71 HB3 -0.26 0.07 0.23 -0.04 1.64 1.64 2fjcG1 LEU 71 HG -0.96 -0.02 -0.22 -0.04 1.64 0.39 2fjcG1 LEU 71 HD13 -0.44 -0.01 0.03 -0.04 0.93 0.47 2fjcG1 LEU 71 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 2fjcG1 LEU 72 H -0.23 0.81 -0.11 -0.55 8.37 8.30 2fjcG1 LEU 72 HA -0.13 -0.05 0.37 -0.75 4.35 3.79 2fjcG1 LEU 72 HB2 -0.05 0.24 0.16 -0.04 1.64 1.95 2fjcG1 LEU 72 HB3 -0.09 0.02 -0.01 -0.04 1.64 1.51 2fjcG1 LEU 72 HG 0.11 -0.00 -0.00 -0.04 1.64 1.70 2fjcG1 LEU 72 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2fjcG1 LEU 72 HD23 0.01 0.04 -0.25 -0.04 0.89 0.66 2fjcG1 GLU 73 H -0.47 0.38 -0.35 -0.55 8.60 7.61 2fjcG1 GLU 73 HA -2.23 0.01 0.46 -0.75 4.29 1.78 2fjcG1 GLU 73 HB2 -0.86 0.05 0.12 -0.04 2.09 1.37 2fjcG1 GLU 73 HB3 -0.46 0.17 0.19 -0.04 1.99 1.86 2fjcG1 GLU 73 HG2 -0.45 -0.02 -0.23 -0.04 2.34 1.60 2fjcG1 GLU 73 HG3 -0.89 -0.05 0.02 -0.04 2.34 1.38 2fjcG1 GLU 74 H -0.39 0.57 -0.03 -0.55 8.60 8.20 2fjcG1 GLU 74 HA -0.19 -0.01 0.41 -0.75 4.29 3.75 2fjcG1 GLU 74 HB2 -0.32 0.22 0.26 -0.04 2.09 2.20 2fjcG1 GLU 74 HB3 -0.11 -0.06 0.02 -0.04 1.99 1.79 2fjcG1 GLU 74 HG2 -0.12 -0.05 0.06 -0.04 2.34 2.19 2fjcG1 GLU 74 HG3 -0.19 0.10 0.08 -0.04 2.34 2.29 2fjcG1 TYR 75 H -0.24 0.59 -0.22 -0.55 8.29 7.87 2fjcG1 TYR 75 HA 0.04 -0.01 0.40 -0.75 4.56 4.24 2fjcG1 TYR 75 HB2 -0.02 0.20 0.19 -0.04 3.06 3.39 2fjcG1 TYR 75 HB3 0.23 -0.06 -0.02 -0.04 2.98 3.08 2fjcG1 TYR 75 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.05 2fjcG1 TYR 75 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.77 2fjcG1 TYR 76 H -0.16 0.63 0.02 -0.55 8.29 8.22 2fjcG1 TYR 76 HA 0.12 -0.01 0.51 -0.75 4.56 4.43 2fjcG1 TYR 76 HB2 -0.24 -0.03 0.17 -0.04 3.06 2.91 2fjcG1 TYR 76 HB3 -0.26 -0.00 0.13 -0.04 2.98 2.81 2fjcG1 TYR 76 HD2 -0.36 -0.02 -0.31 -0.04 7.15 6.41 2fjcG1 TYR 76 HE2 -0.86 -0.01 -0.06 -0.04 6.85 5.88 2fjcG1 VAL 77 H -0.12 0.58 -0.30 -0.55 8.24 7.85 2fjcG1 VAL 77 HA 0.24 0.03 0.49 -0.75 4.13 4.13 2fjcG1 VAL 77 HB -0.06 0.16 0.20 -0.04 2.12 2.37 2fjcG1 VAL 77 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 2fjcG1 VAL 77 HG23 -0.07 0.02 0.01 -0.04 0.95 0.88 2fjcG1 SER 78 H 0.06 0.61 -0.04 -0.55 8.46 8.55 2fjcG1 SER 78 HA 0.04 0.00 0.45 -0.75 4.49 4.23 2fjcG1 SER 78 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 2fjcG1 SER 78 HB3 0.10 0.15 0.24 -0.04 3.93 4.37 2fjcG1 VAL 79 H 0.16 0.72 -0.04 -0.55 8.24 8.52 2fjcG1 VAL 79 HA 0.10 0.00 0.44 -0.75 4.13 3.91 2fjcG1 VAL 79 HB 0.27 0.05 0.16 -0.04 2.12 2.56 2fjcG1 VAL 79 HG13 0.16 -0.03 -0.15 -0.04 0.97 0.91 2fjcG1 VAL 79 HG23 0.20 0.03 -0.03 -0.04 0.95 1.11 2fjcG1 THR 80 H 0.19 0.62 -0.20 -0.55 8.28 8.34 2fjcG1 THR 80 HA -0.07 -0.00 0.40 -0.75 4.39 3.97 2fjcG1 THR 80 HB -0.03 0.22 0.20 -0.04 4.32 4.67 2fjcG1 THR 80 HG23 0.06 0.06 -0.08 -0.04 1.22 1.23 2fjcG1 GLU 81 H 0.08 0.36 -0.51 -0.55 8.60 7.98 2fjcG1 GLU 81 HA 0.05 0.03 0.47 -0.75 4.29 4.09 2fjcG1 GLU 81 HB2 0.04 0.13 0.15 -0.04 2.09 2.36 2fjcG1 GLU 81 HB3 0.03 0.19 0.21 -0.04 1.99 2.38 2fjcG1 GLU 81 HG2 0.01 -0.06 -0.12 -0.04 2.34 2.12 2fjcG1 GLU 81 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2fjcG1 ALA 82 H 0.05 0.54 -0.02 -0.55 8.40 8.42 2fjcG1 ALA 82 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 2fjcG1 ALA 82 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2fjcG1 PHE 83 H 0.21 0.61 -0.21 -0.55 8.34 8.40 2fjcG1 PHE 83 HA 0.02 -0.02 0.36 -0.75 4.62 4.21 2fjcG1 PHE 83 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 2fjcG1 PHE 83 HB3 -0.06 0.19 0.19 -0.04 3.06 3.34 2fjcG1 PHE 83 HD2 -0.10 0.04 0.00 -0.04 7.28 7.18 2fjcG1 PHE 83 HE2 -0.25 0.02 -0.02 -0.04 7.38 7.08 2fjcG1 PHE 83 HZ 0.14 -0.03 -0.04 -0.04 7.32 7.35 2fjcG1 ASP 84 H 0.15 0.51 -0.27 -0.55 8.40 8.23 2fjcG1 ASP 84 HA -0.17 0.03 0.47 -0.75 4.63 4.20 2fjcG1 ASP 84 HB2 0.11 0.14 0.16 -0.04 2.71 3.08 2fjcG1 ASP 84 HB3 0.03 0.05 0.10 -0.04 2.70 2.83 2fjcG1 THR 85 H -0.00 0.60 0.00 -0.55 8.28 8.33 2fjcG1 THR 85 HA -0.03 0.04 0.43 -0.75 4.39 4.08 2fjcG1 THR 85 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 2fjcG1 THR 85 HG23 -0.01 0.13 0.06 -0.04 1.22 1.35 2fjcG1 ILE 86 H -0.03 0.69 -0.13 -0.55 8.25 8.24 2fjcG1 ILE 86 HA 0.00 0.00 0.47 -0.75 4.18 3.90 2fjcG1 ILE 86 HB 0.03 0.19 0.10 -0.04 1.89 2.17 2fjcG1 ILE 86 HG12 0.04 -0.07 -0.01 -0.04 1.49 1.41 2fjcG1 ILE 86 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 2fjcG1 ILE 86 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.87 2fjcG1 ILE 86 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 2fjcG1 ALA 87 H -0.14 0.52 -0.15 -0.55 8.40 8.08 2fjcG1 ALA 87 HA -0.09 0.01 0.39 -0.75 4.34 3.89 2fjcG1 ALA 87 HB3 -0.27 0.04 0.12 -0.04 1.41 1.26 2fjcG1 GLU 88 H -0.07 0.53 -0.26 -0.55 8.60 8.26 2fjcG1 GLU 88 HA -0.03 0.02 0.44 -0.75 4.29 3.97 2fjcG1 GLU 88 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2fjcG1 GLU 88 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 2fjcG1 GLU 88 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 2fjcG1 GLU 88 HG3 -0.05 0.48 0.15 -0.04 2.34 2.88 2fjcG1 ARG 89 H -0.02 0.42 -0.29 -0.55 8.46 8.02 2fjcG1 ARG 89 HA -0.01 0.01 0.46 -0.75 4.34 4.05 2fjcG1 ARG 89 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 2fjcG1 ARG 89 HB3 0.00 0.14 0.16 -0.04 1.80 2.06 2fjcG1 ARG 89 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.55 2fjcG1 ARG 89 HG3 0.01 0.00 -0.17 -0.04 1.67 1.47 2fjcG1 ARG 89 HD2 -0.00 0.01 0.11 -0.04 3.22 3.29 2fjcG1 ARG 89 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2fjcG1 LEU 90 H -0.01 0.51 -0.25 -0.55 8.37 8.07 2fjcG1 LEU 90 HA -0.00 -0.03 0.33 -0.75 4.35 3.90 2fjcG1 LEU 90 HB2 -0.01 0.05 0.07 -0.04 1.64 1.72 2fjcG1 LEU 90 HB3 -0.02 0.24 0.05 -0.04 1.64 1.87 2fjcG1 LEU 90 HG -0.01 -0.01 -0.40 -0.04 1.64 1.18 2fjcG1 LEU 90 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 2fjcG1 LEU 90 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 2fjcG1 LEU 91 H -0.02 0.37 -0.26 -0.55 8.37 7.91 2fjcG1 LEU 91 HA -0.01 0.37 0.39 -0.75 4.35 4.35 2fjcG1 LEU 91 HB2 -0.02 0.12 0.16 -0.04 1.64 1.87 2fjcG1 LEU 91 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2fjcG1 LEU 91 HG -0.03 0.23 0.06 -0.04 1.64 1.86 2fjcG1 LEU 91 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2fjcG1 LEU 91 HD23 -0.01 0.02 0.07 -0.04 0.89 0.92 2fjcG1 GLN 92 H -0.01 0.46 -0.22 -0.55 8.47 8.16 2fjcG1 GLN 92 HA -0.01 0.02 0.44 -0.75 4.36 4.06 2fjcG1 GLN 92 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 2fjcG1 GLN 92 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 2fjcG1 GLN 92 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2fjcG1 GLN 92 HG3 -0.01 0.33 0.15 -0.04 2.39 2.81 2fjcG1 GLN 92 HE21 -0.01 -0.06 -0.08 -0.04 6.97 6.78 2fjcG1 GLN 92 HE22 -0.01 0.02 -0.11 -0.04 7.69 7.55 2fjcG1 LEU 93 H -0.00 0.45 -0.32 -0.55 8.37 7.95 2fjcG1 LEU 93 HA -0.00 0.03 0.50 -0.75 4.35 4.12 2fjcG1 LEU 93 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 2fjcG1 LEU 93 HB3 -0.00 -0.07 0.15 -0.04 1.64 1.68 2fjcG1 LEU 93 HG -0.00 0.16 0.01 -0.04 1.64 1.77 2fjcG1 LEU 93 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2fjcG1 LEU 93 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2fjcG1 GLY 94 H -0.00 0.42 -0.75 -0.55 8.43 7.55 2fjcG1 GLY 94 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 2fjcG1 GLY 94 HA3 -0.00 0.04 0.58 -0.51 4.01 4.11 2fjcG1 ALA 95 H -0.00 0.34 -0.19 -0.55 8.40 8.00 2fjcG1 ALA 95 HA -0.00 0.13 0.76 -0.75 4.34 4.48 2fjcG1 ALA 95 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.34 2fjcG1 GLN 96 H -0.00 0.15 0.12 -0.55 8.47 8.19 2fjcG1 GLN 96 HA -0.01 0.16 0.81 -0.75 4.36 4.57 2fjcG1 GLN 96 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.08 2fjcG1 GLN 96 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2fjcG1 GLN 96 HG2 -0.00 0.11 -0.24 -0.04 2.40 2.22 2fjcG1 GLN 96 HG3 -0.00 -0.01 -0.05 -0.04 2.39 2.28 2fjcG1 GLN 96 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2fjcG1 GLN 96 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2fjcG1 ALA 97 H -0.01 0.12 0.06 -0.55 8.40 8.03 2fjcG1 ALA 97 HA 0.00 0.18 0.67 -0.75 4.34 4.44 2fjcG1 ALA 97 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2fjcG1 PRO 98 HA -0.00 0.00 0.46 -0.51 4.44 4.39 2fjcG1 PRO 98 HB2 0.16 -0.06 -0.02 -0.04 2.28 2.32 2fjcG1 PRO 98 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 2fjcG1 PRO 98 HG2 0.33 -0.03 0.13 -0.04 2.03 2.42 2fjcG1 PRO 98 HG3 0.16 0.22 0.17 -0.04 2.03 2.54 2fjcG1 PRO 98 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 2fjcG1 PRO 98 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 2fjcG1 ALA 99 H -0.09 0.10 0.09 -0.55 8.40 7.96 2fjcG1 ALA 99 HA 0.02 0.20 0.81 -0.75 4.34 4.62 2fjcG1 ALA 99 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2fjcG1 SER 100 H -0.84 0.32 0.00 -0.55 8.46 7.40 2fjcG1 SER 100 HA -0.15 0.17 0.53 -0.75 4.49 4.28 2fjcG1 SER 100 HB2 -0.10 -0.01 0.15 -0.04 3.95 3.95 2fjcG1 SER 100 HB3 -0.11 0.25 -0.14 -0.04 3.93 3.89 2fjcG1 MET 101 H -0.07 0.25 0.15 -0.55 8.47 8.25 2fjcG1 MET 101 HA 0.09 0.12 0.46 -0.75 4.52 4.43 2fjcG1 MET 101 HB2 0.01 0.00 0.11 -0.04 2.15 2.24 2fjcG1 MET 101 HB3 0.06 0.07 0.05 -0.04 2.03 2.17 2fjcG1 MET 101 HG2 0.14 0.05 0.02 -0.04 2.63 2.79 2fjcG1 MET 101 HG3 0.05 -0.04 0.07 -0.04 2.56 2.60 2fjcG1 MET 101 HE3 0.05 0.01 -0.00 -0.04 2.10 2.12 2fjcG1 ALA 102 H -0.06 0.07 -0.15 -0.55 8.40 7.71 2fjcG1 ALA 102 HA -0.00 0.13 0.36 -0.75 4.34 4.07 2fjcG1 ALA 102 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2fjcG1 GLU 103 H -0.14 0.04 -0.26 -0.55 8.60 7.69 2fjcG1 GLU 103 HA -0.01 0.12 0.39 -0.75 4.29 4.04 2fjcG1 GLU 103 HB2 -0.23 0.01 0.05 -0.04 2.09 1.88 2fjcG1 GLU 103 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2fjcG1 GLU 103 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.32 2fjcG1 GLU 103 HG3 -0.10 -0.10 0.01 -0.04 2.34 2.10 2fjcG1 TYR 104 H -0.18 0.41 -0.14 -0.55 8.29 7.83 2fjcG1 TYR 104 HA 0.06 0.01 0.45 -0.75 4.56 4.33 2fjcG1 TYR 104 HB2 0.05 0.03 0.17 -0.04 3.06 3.27 2fjcG1 TYR 104 HB3 0.07 0.07 0.08 -0.04 2.98 3.15 2fjcG1 TYR 104 HD2 0.07 -0.04 -0.10 -0.04 7.15 7.05 2fjcG1 TYR 104 HE2 0.13 0.06 -0.15 -0.04 6.85 6.86 2fjcG1 LEU 105 H 0.11 0.67 -0.07 -0.55 8.37 8.53 2fjcG1 LEU 105 HA 0.07 0.04 0.43 -0.75 4.35 4.14 2fjcG1 LEU 105 HB2 0.04 0.08 0.13 -0.04 1.64 1.86 2fjcG1 LEU 105 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 2fjcG1 LEU 105 HG 0.08 0.04 0.07 -0.04 1.64 1.79 2fjcG1 LEU 105 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 2fjcG1 LEU 105 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 2fjcG1 ALA 106 H 0.06 0.23 -0.46 -0.55 8.40 7.68 2fjcG1 ALA 106 HA 0.03 0.07 0.53 -0.75 4.34 4.22 2fjcG1 ALA 106 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2fjcG1 LEU 107 H 0.09 0.31 -0.08 -0.55 8.37 8.14 2fjcG1 LEU 107 HA 0.05 0.15 0.82 -0.75 4.35 4.62 2fjcG1 LEU 107 HB2 0.13 -0.02 0.11 -0.04 1.64 1.81 2fjcG1 LEU 107 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 2fjcG1 LEU 107 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 2fjcG1 LEU 107 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 2fjcG1 LEU 107 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 2fjcG1 SER 108 H 0.09 0.66 0.07 -0.55 8.46 8.74 2fjcG1 SER 108 HA 0.07 -0.03 0.44 -0.75 4.49 4.21 2fjcG1 SER 108 HB2 0.07 0.02 -0.07 -0.04 3.95 3.92 2fjcG1 SER 108 HB3 0.05 0.10 0.07 -0.04 3.93 4.11 2fjcG1 GLY 109 H 0.07 0.08 0.16 -0.55 8.43 8.20 2fjcG1 GLY 109 HA2 -0.02 0.23 0.70 -0.51 4.01 4.41 2fjcG1 GLY 109 HA3 0.04 -0.01 0.33 -0.51 4.01 3.87 2fjcG1 ILE 110 H -0.06 0.06 -0.23 -0.55 8.25 7.47 2fjcG1 ILE 110 HA -0.28 0.15 0.90 -0.75 4.18 4.20 2fjcG1 ILE 110 HB -0.04 -0.03 0.07 -0.04 1.89 1.84 2fjcG1 ILE 110 HG12 -0.33 0.06 -0.05 -0.04 1.49 1.13 2fjcG1 ILE 110 HG13 -0.11 -0.12 -0.12 -0.04 1.21 0.81 2fjcG1 ILE 110 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.66 2fjcG1 ILE 110 HD13 0.11 0.02 -0.02 -0.04 0.88 0.95 2fjcG1 ALA 111 H -0.10 0.12 0.09 -0.55 8.40 7.97 2fjcG1 ALA 111 HA -0.03 0.10 0.50 -0.75 4.34 4.15 2fjcG1 ALA 111 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2fjcG1 GLU 112 H -0.01 0.11 0.13 -0.55 8.60 8.29 2fjcG1 GLU 112 HA -0.03 0.09 0.50 -0.75 4.29 4.10 2fjcG1 GLU 112 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2fjcG1 GLU 112 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2fjcG1 GLU 112 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 2fjcG1 GLU 112 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2fjcG1 GLU 113 H -0.06 0.13 0.13 -0.55 8.60 8.25 2fjcG1 GLU 113 HA 0.02 0.05 0.62 -0.75 4.29 4.23 2fjcG1 GLU 113 HB2 -0.14 0.01 0.10 -0.04 2.09 2.02 2fjcG1 GLU 113 HB3 -0.14 0.01 0.19 -0.04 1.99 2.00 2fjcG1 GLU 113 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.29 2fjcG1 GLU 113 HG3 0.05 0.21 -0.16 -0.04 2.34 2.40 2fjcG1 THR 114 H 0.02 0.13 0.17 -0.55 8.28 8.06 2fjcG1 THR 114 HA 0.01 0.17 0.63 -0.75 4.39 4.45 2fjcG1 THR 114 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 2fjcG1 THR 114 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2fjcG1 GLU 115 H 0.04 -0.03 -0.03 -0.55 8.60 8.04 2fjcG1 GLU 115 HA 0.00 0.20 0.89 -0.75 4.29 4.63 2fjcG1 GLU 115 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 2fjcG1 GLU 115 HB3 0.03 -0.05 0.02 -0.04 1.99 1.96 2fjcG1 GLU 115 HG2 0.08 -0.13 0.03 -0.04 2.34 2.28 2fjcG1 GLU 115 HG3 0.10 0.05 -0.24 -0.04 2.34 2.21 2fjcG1 LYS 116 H -0.04 0.16 0.18 -0.55 8.42 8.17 2fjcG1 LYS 116 HA -0.20 0.15 0.67 -0.75 4.32 4.18 2fjcG1 LYS 116 HB2 -0.17 -0.02 0.05 -0.04 1.87 1.69 2fjcG1 LYS 116 HB3 -0.40 -0.03 0.06 -0.04 1.79 1.39 2fjcG1 LYS 116 HG2 -0.43 -0.01 -0.02 -0.04 1.46 0.96 2fjcG1 LYS 116 HG3 -1.13 0.04 -0.02 -0.04 1.46 0.31 2fjcG1 LYS 116 HD2 -0.09 0.01 -0.51 -0.04 1.69 1.05 2fjcG1 LYS 116 HD3 -0.10 -0.01 -0.06 -0.04 1.68 1.46 2fjcG1 LYS 116 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2fjcG1 LYS 116 HE3 0.06 0.00 -0.09 -0.04 2.99 2.93 2fjcG1 GLU 117 H 0.11 0.13 0.12 -0.55 8.60 8.41 2fjcG1 GLU 117 HA 0.24 0.22 0.46 -0.75 4.29 4.45 2fjcG1 GLU 117 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 2fjcG1 GLU 117 HB3 0.04 0.17 0.10 -0.04 1.99 2.26 2fjcG1 GLU 117 HG2 0.12 -0.05 -0.09 -0.04 2.34 2.28 2fjcG1 GLU 117 HG3 -0.08 0.02 -0.02 -0.04 2.34 2.22 2fjcG1 ILE 118 H 0.33 0.60 0.08 -0.55 8.25 8.71 2fjcG1 ILE 118 HA 0.16 0.15 0.81 -0.75 4.18 4.55 2fjcG1 ILE 118 HB 0.17 0.10 -0.39 -0.04 1.89 1.73 2fjcG1 ILE 118 HG12 -0.03 0.17 -0.15 -0.04 1.49 1.44 2fjcG1 ILE 118 HG13 0.03 -0.07 0.04 -0.04 1.21 1.17 2fjcG1 ILE 118 HG23 0.26 -0.01 -0.26 -0.04 0.93 0.88 2fjcG1 ILE 118 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 2fjcG1 THR 119 H -0.03 0.14 0.13 -0.55 8.28 7.98 2fjcG1 THR 119 HA -0.63 0.17 0.57 -0.75 4.39 3.75 2fjcG1 THR 119 HB -0.08 0.09 0.19 -0.04 4.32 4.48 2fjcG1 THR 119 HG23 -0.11 -0.12 -0.05 -0.04 1.22 0.90 2fjcG1 ILE 120 H -0.24 0.24 0.29 -0.55 8.25 7.99 2fjcG1 ILE 120 HA -0.10 0.15 0.51 -0.75 4.18 3.99 2fjcG1 ILE 120 HB -0.10 -0.04 0.19 -0.04 1.89 1.90 2fjcG1 ILE 120 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 2fjcG1 ILE 120 HG13 -0.08 0.23 0.05 -0.04 1.21 1.37 2fjcG1 ILE 120 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.67 2fjcG1 ILE 120 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 2fjcG1 VAL 121 H -0.10 0.11 0.02 -0.55 8.24 7.71 2fjcG1 VAL 121 HA -0.09 0.14 0.39 -0.75 4.13 3.83 2fjcG1 VAL 121 HB -0.06 0.11 0.05 -0.04 2.12 2.18 2fjcG1 VAL 121 HG13 -0.06 0.02 0.06 -0.04 0.97 0.95 2fjcG1 VAL 121 HG23 -0.06 -0.00 -0.03 -0.04 0.95 0.81 2fjcG1 SER 122 H -0.10 -0.02 -0.41 -0.55 8.46 7.38 2fjcG1 SER 122 HA -0.08 0.11 0.39 -0.75 4.49 4.15 2fjcG1 SER 122 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.91 2fjcG1 SER 122 HB3 -0.08 0.03 0.07 -0.04 3.93 3.91 2fjcG1 ALA 123 H -0.18 0.48 -0.22 -0.55 8.40 7.93 2fjcG1 ALA 123 HA -0.72 0.05 0.40 -0.75 4.34 3.31 2fjcG1 ALA 123 HB3 -0.36 0.02 0.04 -0.04 1.41 1.08 2fjcG1 LEU 124 H -0.18 0.61 -0.06 -0.55 8.37 8.19 2fjcG1 LEU 124 HA -0.15 0.01 0.40 -0.75 4.35 3.86 2fjcG1 LEU 124 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 2fjcG1 LEU 124 HB3 -0.08 -0.00 0.00 -0.04 1.64 1.52 2fjcG1 LEU 124 HG -0.10 0.15 0.06 -0.04 1.64 1.71 2fjcG1 LEU 124 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2fjcG1 LEU 124 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2fjcG1 ALA 125 H -0.13 0.55 -0.24 -0.55 8.40 8.04 2fjcG1 ALA 125 HA -0.08 0.03 0.38 -0.75 4.34 3.91 2fjcG1 ALA 125 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2fjcG1 ARG 126 H -0.19 0.44 -0.28 -0.55 8.46 7.88 2fjcG1 ARG 126 HA -0.06 0.02 0.49 -0.75 4.34 4.03 2fjcG1 ARG 126 HB2 -0.31 0.13 0.17 -0.04 1.90 1.85 2fjcG1 ARG 126 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 2fjcG1 ARG 126 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.56 2fjcG1 ARG 126 HG3 -0.11 0.25 0.11 -0.04 1.67 1.89 2fjcG1 ARG 126 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2fjcG1 ARG 126 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 2fjcG1 VAL 127 H -0.24 0.54 -0.06 -0.55 8.24 7.93 2fjcG1 VAL 127 HA -0.22 0.02 0.45 -0.75 4.13 3.63 2fjcG1 VAL 127 HB -0.58 -0.05 0.05 -0.04 2.12 1.51 2fjcG1 VAL 127 HG13 -0.06 0.11 0.02 -0.04 0.97 1.00 2fjcG1 VAL 127 HG23 -0.34 0.04 -0.06 -0.04 0.95 0.55 2fjcG1 LYS 128 H -0.19 0.66 -0.18 -0.55 8.42 8.16 2fjcG1 LYS 128 HA -0.09 -0.01 0.38 -0.75 4.32 3.84 2fjcG1 LYS 128 HB2 -0.06 0.02 0.08 -0.04 1.87 1.86 2fjcG1 LYS 128 HB3 -0.06 0.15 0.15 -0.04 1.79 2.00 2fjcG1 LYS 128 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 2fjcG1 LYS 128 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 2fjcG1 LYS 128 HD2 -0.01 -0.05 -0.23 -0.04 1.69 1.36 2fjcG1 LYS 128 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2fjcG1 LYS 128 HE2 0.05 0.07 0.01 -0.04 2.99 3.07 2fjcG1 LYS 128 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 2fjcG1 ARG 129 H -0.06 0.53 -0.20 -0.55 8.46 8.18 2fjcG1 ARG 129 HA 0.04 0.01 0.45 -0.75 4.34 4.07 2fjcG1 ARG 129 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 2fjcG1 ARG 129 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2fjcG1 ARG 129 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2fjcG1 ARG 129 HG3 -0.02 0.26 0.10 -0.04 1.67 1.96 2fjcG1 ARG 129 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 2fjcG1 ARG 129 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 2fjcG1 ASP 130 H -0.04 0.57 -0.09 -0.55 8.40 8.30 2fjcG1 ASP 130 HA 0.09 0.01 0.47 -0.75 4.63 4.45 2fjcG1 ASP 130 HB2 -0.05 0.08 0.16 -0.04 2.71 2.86 2fjcG1 ASP 130 HB3 0.09 -0.06 0.01 -0.04 2.70 2.70 2fjcG1 PHE 131 H 0.04 0.71 -0.17 -0.55 8.34 8.36 2fjcG1 PHE 131 HA 0.04 -0.01 0.45 -0.75 4.62 4.34 2fjcG1 PHE 131 HB2 -0.03 0.16 0.19 -0.04 3.15 3.42 2fjcG1 PHE 131 HB3 -0.02 -0.05 -0.00 -0.04 3.06 2.94 2fjcG1 PHE 131 HD2 -0.10 -0.04 -0.13 -0.04 7.28 6.98 2fjcG1 PHE 131 HE2 -0.68 -0.02 -0.06 -0.04 7.38 6.57 2fjcG1 PHE 131 HZ -0.71 -0.03 -0.04 -0.04 7.32 6.50 2fjcG1 GLU 132 H 0.16 0.60 -0.15 -0.55 8.60 8.67 2fjcG1 GLU 132 HA 0.10 -0.01 0.45 -0.75 4.29 4.08 2fjcG1 GLU 132 HB2 0.09 0.14 0.19 -0.04 2.09 2.47 2fjcG1 GLU 132 HB3 0.07 -0.07 0.04 -0.04 1.99 2.00 2fjcG1 GLU 132 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 2fjcG1 GLU 132 HG3 0.11 0.21 0.10 -0.04 2.34 2.72 2fjcG1 TYR 133 H 0.22 0.57 -0.12 -0.55 8.29 8.41 2fjcG1 TYR 133 HA 0.02 0.01 0.44 -0.75 4.56 4.27 2fjcG1 TYR 133 HB2 0.02 0.01 0.12 -0.04 3.06 3.16 2fjcG1 TYR 133 HB3 0.03 0.09 0.22 -0.04 2.98 3.27 2fjcG1 TYR 133 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 2fjcG1 TYR 133 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 2fjcG1 LEU 134 H 0.20 0.64 -0.15 -0.55 8.37 8.52 2fjcG1 LEU 134 HA -0.34 -0.02 0.40 -0.75 4.35 3.63 2fjcG1 LEU 134 HB2 0.16 0.16 0.19 -0.04 1.64 2.11 2fjcG1 LEU 134 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 2fjcG1 LEU 134 HG 0.24 0.11 0.04 -0.04 1.64 1.98 2fjcG1 LEU 134 HD13 0.25 -0.02 -0.06 -0.04 0.93 1.06 2fjcG1 LEU 134 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.65 2fjcG1 SER 135 H 0.06 0.59 -0.22 -0.55 8.46 8.34 2fjcG1 SER 135 HA 0.15 -0.03 0.41 -0.75 4.49 4.26 2fjcG1 SER 135 HB2 0.06 0.08 0.11 -0.04 3.95 4.16 2fjcG1 SER 135 HB3 0.04 0.13 0.17 -0.04 3.93 4.23 2fjcG1 THR 136 H -0.05 0.59 -0.08 -0.55 8.28 8.19 2fjcG1 THR 136 HA -0.02 0.01 0.44 -0.75 4.39 4.06 2fjcG1 THR 136 HB -0.04 -0.05 0.06 -0.04 4.32 4.25 2fjcG1 THR 136 HG23 -0.00 0.07 0.06 -0.04 1.22 1.31 2fjcG1 ARG 137 H -0.29 0.54 -0.15 -0.55 8.46 8.00 2fjcG1 ARG 137 HA -0.13 0.01 0.43 -0.75 4.34 3.89 2fjcG1 ARG 137 HB2 -0.50 0.09 0.19 -0.04 1.90 1.64 2fjcG1 ARG 137 HB3 -0.17 -0.06 0.02 -0.04 1.80 1.55 2fjcG1 ARG 137 HG2 -0.72 0.04 0.08 -0.04 1.67 1.04 2fjcG1 ARG 137 HG3 -1.29 -0.04 -0.06 -0.04 1.67 0.24 2fjcG1 ARG 137 HD2 -0.27 -0.00 -0.00 -0.04 3.22 2.91 2fjcG1 ARG 137 HD3 -0.16 -0.02 0.01 -0.04 3.22 3.00 2fjcG1 PHE 138 H -0.17 0.85 -0.02 -0.55 8.34 8.44 2fjcG1 PHE 138 HA -0.19 -0.02 0.43 -0.75 4.62 4.09 2fjcG1 PHE 138 HB2 -0.13 0.14 0.15 -0.04 3.15 3.26 2fjcG1 PHE 138 HB3 -0.14 -0.07 -0.02 -0.04 3.06 2.79 2fjcG1 PHE 138 HD2 -0.46 -0.02 -0.11 -0.04 7.28 6.65 2fjcG1 PHE 138 HE2 -0.33 -0.02 -0.05 -0.04 7.38 6.94 2fjcG1 PHE 138 HZ -0.11 -0.00 -0.04 -0.04 7.32 7.12 2fjcG1 SER 139 H 0.06 0.63 -0.19 -0.55 8.46 8.41 2fjcG1 SER 139 HA 0.04 -0.04 0.42 -0.75 4.49 4.16 2fjcG1 SER 139 HB2 0.01 0.17 0.18 -0.04 3.95 4.28 2fjcG1 SER 139 HB3 0.01 -0.07 0.02 -0.04 3.93 3.86 2fjcG1 GLN 140 H 0.03 0.49 -0.26 -0.55 8.47 8.18 2fjcG1 GLN 140 HA 0.02 0.01 0.43 -0.75 4.36 4.06 2fjcG1 GLN 140 HB2 0.02 0.15 0.15 -0.04 2.15 2.43 2fjcG1 GLN 140 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 2fjcG1 GLN 140 HG2 -0.00 -0.08 0.05 -0.04 2.40 2.33 2fjcG1 GLN 140 HG3 -0.01 0.40 0.18 -0.04 2.39 2.91 2fjcG1 GLN 140 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2fjcG1 GLN 140 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2fjcG1 THR 141 H 0.12 0.40 -0.19 -0.55 8.28 8.06 2fjcG1 THR 141 HA 0.07 0.01 0.44 -0.75 4.39 4.15 2fjcG1 THR 141 HB 0.27 0.15 0.16 -0.04 4.32 4.86 2fjcG1 THR 141 HG23 0.16 -0.03 -0.05 -0.04 1.22 1.26 2fjcG1 GLN 142 H 0.07 0.61 -0.08 -0.55 8.47 8.52 2fjcG1 GLN 142 HA 0.02 -0.03 0.41 -0.75 4.36 4.01 2fjcG1 GLN 142 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 2fjcG1 GLN 142 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 2fjcG1 GLN 142 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 2fjcG1 GLN 142 HG3 0.01 0.16 0.04 -0.04 2.39 2.55 2fjcG1 GLN 142 HE21 -0.00 -0.04 -0.15 -0.04 6.97 6.73 2fjcG1 GLN 142 HE22 0.00 0.06 -0.17 -0.04 7.69 7.55 2fjcG1 VAL 143 H 0.03 0.59 -0.24 -0.55 8.24 8.06 2fjcG1 VAL 143 HA 0.01 -0.00 0.40 -0.75 4.13 3.78 2fjcG1 VAL 143 HB 0.01 0.17 0.20 -0.04 2.12 2.46 2fjcG1 VAL 143 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 2fjcG1 VAL 143 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 2fjcG1 LEU 144 H 0.02 0.56 -0.09 -0.55 8.37 8.32 2fjcG1 LEU 144 HA 0.01 0.01 0.39 -0.75 4.35 4.00 2fjcG1 LEU 144 HB2 0.02 0.10 0.18 -0.04 1.64 1.90 2fjcG1 LEU 144 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 2fjcG1 LEU 144 HG 0.02 0.28 0.05 -0.04 1.64 1.95 2fjcG1 LEU 144 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.76 2fjcG1 LEU 144 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2fjcG1 ALA 145 H 0.02 0.74 -0.09 -0.55 8.40 8.53 2fjcG1 ALA 145 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 2fjcG1 ALA 145 HB3 0.02 0.05 0.04 -0.04 1.41 1.47 2fjcG1 ALA 146 H 0.01 0.67 -0.20 -0.55 8.40 8.33 2fjcG1 ALA 146 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 2fjcG1 ALA 146 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2fjcG1 GLU 147 H 0.00 0.64 -0.06 -0.55 8.60 8.63 2fjcG1 GLU 147 HA 0.00 0.04 0.46 -0.75 4.29 4.03 2fjcG1 GLU 147 HB2 0.00 0.06 0.11 -0.04 2.09 2.23 2fjcG1 GLU 147 HB3 0.00 -0.06 0.10 -0.04 1.99 1.98 2fjcG1 GLU 147 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 2fjcG1 GLU 147 HG3 0.00 0.28 0.15 -0.04 2.34 2.73 2fjcG1 SER 148 H 0.00 0.38 -0.34 -0.55 8.46 7.96 2fjcG1 SER 148 HA 0.00 0.16 0.80 -0.75 4.49 4.70 2fjcG1 SER 148 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 2fjcG1 SER 148 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 2fjcG1 GLY 149 H 0.00 0.38 -0.37 -0.55 8.43 7.89 2fjcG1 GLY 149 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2fjcG1 GLY 149 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 2fjcG1 ASP 150 H 0.00 0.39 -0.20 -0.55 8.40 8.04 2fjcG1 ASP 150 HA -0.00 0.10 0.57 -0.75 4.63 4.55 2fjcG1 ASP 150 HB2 0.00 0.11 0.05 -0.04 2.71 2.83 2fjcG1 ASP 150 HB3 0.01 -0.05 0.21 -0.04 2.70 2.83 2fjcG1 ALA 151 H -0.00 0.61 0.04 -0.55 8.40 8.50 2fjcG1 ALA 151 HA -0.01 0.07 0.27 -0.75 4.34 3.92 2fjcG1 ALA 151 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2fjcG1 VAL 152 H -0.01 0.16 -0.11 -0.55 8.24 7.73 2fjcG1 VAL 152 HA -0.01 0.08 0.40 -0.75 4.13 3.84 2fjcG1 VAL 152 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2fjcG1 VAL 152 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 2fjcG1 VAL 152 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2fjcG1 THR 153 H -0.00 0.14 -0.19 -0.55 8.28 7.69 2fjcG1 THR 153 HA -0.00 0.04 0.37 -0.75 4.39 4.05 2fjcG1 THR 153 HB 0.01 0.10 0.07 -0.04 4.32 4.46 2fjcG1 THR 153 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2fjcG1 ASP 154 H -0.00 0.47 -0.35 -0.55 8.40 7.97 2fjcG1 ASP 154 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 2fjcG1 ASP 154 HB2 -0.00 0.08 -0.10 -0.04 2.71 2.65 2fjcG1 ASP 154 HB3 -0.01 0.19 0.15 -0.04 2.70 2.99 2fjcG1 GLY 155 H -0.02 0.66 -0.03 -0.55 8.43 8.49 2fjcG1 GLY 155 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.84 2fjcG1 GLY 155 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 2fjcG1 ILE 156 H -0.03 0.57 -0.15 -0.55 8.25 8.09 2fjcG1 ILE 156 HA -0.06 0.01 0.41 -0.75 4.18 3.78 2fjcG1 ILE 156 HB -0.03 0.07 0.16 -0.04 1.89 2.05 2fjcG1 ILE 156 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.38 2fjcG1 ILE 156 HG13 -0.03 0.12 0.05 -0.04 1.21 1.31 2fjcG1 ILE 156 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2fjcG1 ILE 156 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2fjcG1 ILE 157 H -0.06 0.69 -0.05 -0.55 8.25 8.28 2fjcG1 ILE 157 HA -0.28 -0.00 0.43 -0.75 4.18 3.58 2fjcG1 ILE 157 HB -0.03 0.15 0.14 -0.04 1.89 2.12 2fjcG1 ILE 157 HG12 0.11 -0.02 -0.02 -0.04 1.49 1.52 2fjcG1 ILE 157 HG13 -0.08 -0.05 0.04 -0.04 1.21 1.08 2fjcG1 ILE 157 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 2fjcG1 ILE 157 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87 2fjcG1 THR 158 H -0.07 0.71 -0.08 -0.55 8.28 8.29 2fjcG1 THR 158 HA -0.08 -0.01 0.39 -0.75 4.39 3.94 2fjcG1 THR 158 HB -0.05 0.08 0.12 -0.04 4.32 4.43 2fjcG1 THR 158 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.03 2fjcG1 ASP 159 H -0.09 0.64 -0.19 -0.55 8.40 8.21 2fjcG1 ASP 159 HA -0.07 -0.00 0.41 -0.75 4.63 4.21 2fjcG1 ASP 159 HB2 -0.09 0.18 0.19 -0.04 2.71 2.95 2fjcG1 ASP 159 HB3 -0.07 -0.07 0.00 -0.04 2.70 2.52 2fjcG1 ILE 160 H -0.20 0.46 -0.17 -0.55 8.25 7.79 2fjcG1 ILE 160 HA -0.20 -0.00 0.47 -0.75 4.18 3.70 2fjcG1 ILE 160 HB -0.58 0.17 0.19 -0.04 1.89 1.63 2fjcG1 ILE 160 HG12 -0.21 -0.07 0.05 -0.04 1.49 1.23 2fjcG1 ILE 160 HG13 -0.21 0.16 0.11 -0.04 1.21 1.23 2fjcG1 ILE 160 HG23 -0.65 -0.02 -0.08 -0.04 0.93 0.13 2fjcG1 ILE 160 HD13 -0.30 -0.02 -0.02 -0.04 0.88 0.50 2fjcG1 LEU 161 H -0.22 0.67 -0.10 -0.55 8.37 8.17 2fjcG1 LEU 161 HA -0.12 -0.03 0.40 -0.75 4.35 3.85 2fjcG1 LEU 161 HB2 -0.11 0.15 0.21 -0.04 1.64 1.84 2fjcG1 LEU 161 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.53 2fjcG1 LEU 161 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 2fjcG1 LEU 161 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 2fjcG1 LEU 161 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 2fjcG1 ARG 162 H -0.10 0.55 -0.27 -0.55 8.46 8.10 2fjcG1 ARG 162 HA -0.05 0.01 0.45 -0.75 4.34 3.99 2fjcG1 ARG 162 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 2fjcG1 ARG 162 HB3 -0.06 0.17 0.18 -0.04 1.80 2.05 2fjcG1 ARG 162 HG2 -0.03 -0.05 -0.16 -0.04 1.67 1.39 2fjcG1 ARG 162 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.60 2fjcG1 ARG 162 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 2fjcG1 ARG 162 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.11 2fjcG1 THR 163 H -0.09 0.46 -0.06 -0.55 8.28 8.03 2fjcG1 THR 163 HA -0.03 0.02 0.45 -0.75 4.39 4.07 2fjcG1 THR 163 HB -0.06 -0.06 0.09 -0.04 4.32 4.26 2fjcG1 THR 163 HG23 -0.06 0.08 0.09 -0.04 1.22 1.28 2fjcG1 LEU 164 H -0.14 0.57 -0.21 -0.55 8.37 8.04 2fjcG1 LEU 164 HA -0.34 -0.00 0.46 -0.75 4.35 3.71 2fjcG1 LEU 164 HB2 -0.10 0.12 0.18 -0.04 1.64 1.81 2fjcG1 LEU 164 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.46 2fjcG1 LEU 164 HG -0.21 0.07 -0.00 -0.04 1.64 1.46 2fjcG1 LEU 164 HD13 0.15 -0.00 -0.11 -0.04 0.93 0.92 2fjcG1 LEU 164 HD23 -0.53 -0.02 0.03 -0.04 0.89 0.33 2fjcG1 GLY 165 H -0.04 0.64 -0.11 -0.55 8.43 8.38 2fjcG1 GLY 165 HA2 0.05 -0.01 0.38 -0.51 4.01 3.91 2fjcG1 GLY 165 HA3 0.01 0.10 0.33 -0.51 4.01 3.95 2fjcG1 LYS 166 H 0.03 0.47 -0.22 -0.55 8.42 8.14 2fjcG1 LYS 166 HA 0.27 0.02 0.43 -0.75 4.32 4.29 2fjcG1 LYS 166 HB2 0.08 0.06 0.12 -0.04 1.87 2.09 2fjcG1 LYS 166 HB3 0.08 0.11 0.15 -0.04 1.79 2.09 2fjcG1 LYS 166 HG2 0.22 -0.03 -0.14 -0.04 1.46 1.46 2fjcG1 LYS 166 HG3 0.30 -0.03 0.04 -0.04 1.46 1.73 2fjcG1 LYS 166 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 2fjcG1 LYS 166 HD3 0.08 0.02 0.00 -0.04 1.68 1.73 2fjcG1 LYS 166 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.01 2fjcG1 LYS 166 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.03 2fjcG1 ALA 167 H 0.04 0.54 -0.11 -0.55 8.40 8.32 2fjcG1 ALA 167 HA 0.16 -0.01 0.42 -0.75 4.34 4.15 2fjcG1 ALA 167 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2fjcG1 ILE 168 H 0.10 0.78 -0.08 -0.55 8.25 8.49 2fjcG1 ILE 168 HA 0.16 -0.02 0.43 -0.75 4.18 3.99 2fjcG1 ILE 168 HB 0.12 0.10 0.13 -0.04 1.89 2.20 2fjcG1 ILE 168 HG12 0.20 -0.03 -0.01 -0.04 1.49 1.61 2fjcG1 ILE 168 HG13 0.12 0.13 0.04 -0.04 1.21 1.46 2fjcG1 ILE 168 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.87 2fjcG1 ILE 168 HD13 0.09 -0.00 -0.26 -0.04 0.88 0.66 2fjcG1 TRP 169 H 0.30 0.57 -0.18 -0.55 7.97 8.11 2fjcG1 TRP 169 HA 0.02 0.00 0.41 -0.75 4.62 4.30 2fjcG1 TRP 169 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 2fjcG1 TRP 169 HB3 0.02 0.15 0.22 -0.04 3.23 3.57 2fjcG1 TRP 169 HD1 0.01 -0.02 0.03 -0.04 7.22 7.20 2fjcG1 TRP 169 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 2fjcG1 TRP 169 HE3 0.01 0.11 0.07 -0.04 7.59 7.74 2fjcG1 TRP 169 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 2fjcG1 TRP 169 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 2fjcG1 TRP 169 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2fjcG1 MET 170 H 0.01 0.61 -0.06 -0.55 8.47 8.47 2fjcG1 MET 170 HA -1.02 0.01 0.43 -0.75 4.52 3.19 2fjcG1 MET 170 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 2fjcG1 MET 170 HB3 -0.21 -0.06 0.01 -0.04 2.03 1.72 2fjcG1 MET 170 HG2 -0.88 -0.04 0.03 -0.04 2.63 1.70 2fjcG1 MET 170 HG3 0.01 0.18 0.07 -0.04 2.56 2.78 2fjcG1 MET 170 HE3 0.14 -0.01 -0.07 -0.04 2.10 2.12 2fjcG1 LEU 171 H -0.02 0.75 -0.08 -0.55 8.37 8.47 2fjcG1 LEU 171 HA -0.05 -0.04 0.40 -0.75 4.35 3.90 2fjcG1 LEU 171 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 2fjcG1 LEU 171 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 2fjcG1 LEU 171 HG 0.15 0.09 0.06 -0.04 1.64 1.91 2fjcG1 LEU 171 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2fjcG1 LEU 171 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 2fjcG1 GLY 172 H -0.06 0.59 -0.22 -0.55 8.43 8.19 2fjcG1 GLY 172 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 2fjcG1 GLY 172 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 2fjcG1 ALA 173 H -0.32 0.51 -0.16 -0.55 8.40 7.89 2fjcG1 ALA 173 HA -0.11 0.02 0.47 -0.75 4.34 3.97 2fjcG1 ALA 173 HB3 -0.41 0.01 0.12 -0.04 1.41 1.08 2fjcG1 THR 174 H -0.17 0.49 -0.11 -0.55 8.28 7.94 2fjcG1 THR 174 HA -0.09 0.09 0.55 -0.75 4.39 4.19 2fjcG1 THR 174 HB -0.09 -0.08 0.09 -0.04 4.32 4.20 2fjcG1 THR 174 HG23 -0.14 0.04 0.06 -0.04 1.22 1.14 2fjcG1 LEU 175 H -0.08 0.41 -0.27 -0.55 8.37 7.89 2fjcG1 LEU 175 HA -0.05 0.04 0.68 -0.75 4.35 4.26 2fjcG1 LEU 175 HB2 -0.05 0.12 0.07 -0.04 1.64 1.75 2fjcG1 LEU 175 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.50 2fjcG1 LEU 175 HG -0.06 0.05 -0.06 -0.04 1.64 1.53 2fjcG1 LEU 175 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.57 2fjcG1 LEU 175 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 2fjcG1 LYS 176 H -0.05 0.28 -0.25 -0.55 8.42 7.84 2fjcG1 LYS 176 HA -0.02 -0.08 0.42 -0.75 4.32 3.89 2fjcG1 LYS 176 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 2fjcG1 LYS 176 HB3 -0.03 0.09 0.13 -0.04 1.79 1.94 2fjcG1 LYS 176 HG2 -0.00 0.06 -0.21 -0.04 1.46 1.27 2fjcG1 LYS 176 HG3 0.00 -0.07 0.03 -0.04 1.46 1.39 2fjcG1 LYS 176 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2fjcG1 LYS 176 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2fjcG1 LYS 176 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2fjcG1 LYS 176 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2fjcG1 ALA 177 H -0.01 0.08 0.11 -0.55 8.40 8.03 2fjcG1 ALA 177 HA -0.01 0.26 0.68 -0.75 4.34 4.51 2fjcG1 ALA 177 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44