============================================================================= 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 53.643 32.018 69.647 -99.200 -91.000 TYR 23 0.840 60.201 20.952 59.360 -99.200 -91.000 HIS 27 0.900 60.052 16.292 58.769 -99.200 -91.000 TYR 29 0.840 54.000 11.979 66.291 -99.200 -91.000 HIS 30 0.900 56.139 11.986 56.230 -99.200 -91.000 TRP 31 1.040 60.685 10.274 58.336 -99.200 -91.000 TRP6 31 1.020 62.220 11.533 59.626 -99.200 -91.000 HIS 32 0.900 60.266 6.783 63.283 -99.200 -91.000 TYR 34 0.840 52.204 0.113 64.017 -99.200 -91.000 PHE 38 1.000 53.185 4.687 55.988 -99.200 -91.000 HIS 42 0.900 54.849 8.941 54.606 -99.200 -91.000 TYR 48 0.840 48.062 17.912 60.045 -99.200 -91.000 TYR 49 0.840 56.953 17.157 56.702 -99.200 -91.000 PHE 56 1.000 61.274 27.565 62.095 -99.200 -91.000 TYR 77 0.840 64.520 26.810 66.934 -99.200 -91.000 PHE 104 1.000 48.535 20.456 64.279 -99.200 -91.000 TYR 106 0.840 52.132 24.407 74.116 -99.200 -91.000 PHE 111 1.000 50.895 29.946 67.014 -99.200 -91.000 TRP 142 1.040 35.631 19.895 62.487 -99.200 -91.000 TRP6 142 1.020 35.647 19.883 60.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fjcC1 ASP 28 HA -0.00 -0.05 0.26 -0.75 4.63 4.09 2fjcC1 ASP 28 HB2 -0.00 0.11 0.12 -0.04 2.71 2.90 2fjcC1 ASP 28 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 2fjcC1 ALA 29 H -0.00 0.20 0.14 -0.55 8.40 8.19 2fjcC1 ALA 29 HA -0.00 0.10 0.41 -0.75 4.34 4.09 2fjcC1 ALA 29 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2fjcC1 ARG 30 H -0.00 0.07 -0.39 -0.55 8.46 7.59 2fjcC1 ARG 30 HA -0.00 0.10 0.45 -0.75 4.34 4.13 2fjcC1 ARG 30 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 2fjcC1 ARG 30 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2fjcC1 ARG 30 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.62 2fjcC1 ARG 30 HG3 -0.00 0.03 -0.33 -0.04 1.67 1.33 2fjcC1 ARG 30 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2fjcC1 ARG 30 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2fjcC1 ALA 31 H -0.00 0.25 -0.09 -0.55 8.40 8.01 2fjcC1 ALA 31 HA 0.00 0.03 0.44 -0.75 4.34 4.05 2fjcC1 ALA 31 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 2fjcC1 ILE 32 H -0.00 0.37 -0.17 -0.55 8.25 7.90 2fjcC1 ILE 32 HA 0.00 0.01 0.42 -0.75 4.18 3.85 2fjcC1 ILE 32 HB -0.00 0.11 0.13 -0.04 1.89 2.09 2fjcC1 ILE 32 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 2fjcC1 ILE 32 HG13 0.00 0.18 0.02 -0.04 1.21 1.36 2fjcC1 ILE 32 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 2fjcC1 ILE 32 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 2fjcC1 ALA 33 H -0.00 0.43 -0.27 -0.55 8.40 8.02 2fjcC1 ALA 33 HA -0.00 0.05 0.46 -0.75 4.34 4.09 2fjcC1 ALA 33 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 2fjcC1 ALA 34 H -0.00 0.39 -0.12 -0.55 8.40 8.11 2fjcC1 ALA 34 HA -0.01 0.03 0.45 -0.75 4.34 4.06 2fjcC1 ALA 34 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 2fjcC1 ILE 35 H -0.00 0.63 -0.13 -0.55 8.25 8.21 2fjcC1 ILE 35 HA 0.00 -0.01 0.44 -0.75 4.18 3.86 2fjcC1 ILE 35 HB 0.01 0.13 0.17 -0.04 1.89 2.16 2fjcC1 ILE 35 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 2fjcC1 ILE 35 HG13 0.01 0.09 0.01 -0.04 1.21 1.28 2fjcC1 ILE 35 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2fjcC1 ILE 35 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2fjcC1 CYS 36 H -0.01 0.66 -0.10 -0.55 8.50 8.51 2fjcC1 CYS 36 HA -0.01 -0.03 0.42 -0.75 4.58 4.21 2fjcC1 CYS 36 HB2 -0.01 0.11 0.19 -0.04 2.97 3.22 2fjcC1 CYS 36 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.88 2fjcC1 GLU 37 H -0.02 0.52 -0.27 -0.55 8.60 8.29 2fjcC1 GLU 37 HA -0.03 0.00 0.42 -0.75 4.29 3.93 2fjcC1 GLU 37 HB2 -0.02 0.15 0.18 -0.04 2.09 2.36 2fjcC1 GLU 37 HB3 -0.03 0.08 0.11 -0.04 1.99 2.11 2fjcC1 GLU 37 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.29 2fjcC1 GLU 37 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2fjcC1 GLN 38 H -0.07 0.46 -0.18 -0.55 8.47 8.13 2fjcC1 GLN 38 HA -0.24 0.02 0.47 -0.75 4.36 3.85 2fjcC1 GLN 38 HB2 -0.06 0.17 0.25 -0.04 2.15 2.46 2fjcC1 GLN 38 HB3 -0.19 -0.08 0.02 -0.04 2.02 1.74 2fjcC1 GLN 38 HG2 -0.06 0.11 0.06 -0.04 2.40 2.47 2fjcC1 GLN 38 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.27 2fjcC1 GLN 38 HE21 -0.02 0.00 0.05 -0.04 6.97 6.96 2fjcC1 GLN 38 HE22 0.05 -0.03 0.03 -0.04 7.69 7.69 2fjcC1 LEU 39 H -0.08 0.70 -0.01 -0.55 8.37 8.43 2fjcC1 LEU 39 HA 0.07 -0.05 0.40 -0.75 4.35 4.01 2fjcC1 LEU 39 HB2 -0.00 0.13 0.21 -0.04 1.64 1.94 2fjcC1 LEU 39 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 2fjcC1 LEU 39 HG 0.09 -0.02 0.03 -0.04 1.64 1.70 2fjcC1 LEU 39 HD13 0.19 0.01 -0.00 -0.04 0.93 1.09 2fjcC1 LEU 39 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 2fjcC1 ARG 40 H -0.05 0.73 -0.15 -0.55 8.46 8.43 2fjcC1 ARG 40 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 2fjcC1 ARG 40 HB2 -0.02 0.23 0.22 -0.04 1.90 2.29 2fjcC1 ARG 40 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2fjcC1 ARG 40 HG2 0.03 -0.09 0.06 -0.04 1.67 1.64 2fjcC1 ARG 40 HG3 0.01 0.02 0.10 -0.04 1.67 1.76 2fjcC1 ARG 40 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2fjcC1 ARG 40 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 2fjcC1 GLN 41 H -0.12 0.46 -0.27 -0.55 8.47 8.00 2fjcC1 GLN 41 HA 0.02 0.01 0.45 -0.75 4.36 4.09 2fjcC1 GLN 41 HB2 -0.06 0.05 0.14 -0.04 2.15 2.24 2fjcC1 GLN 41 HB3 -0.23 0.19 0.23 -0.04 2.02 2.18 2fjcC1 GLN 41 HG2 -0.05 -0.03 -0.03 -0.04 2.40 2.25 2fjcC1 GLN 41 HG3 0.04 -0.17 -0.08 -0.04 2.39 2.14 2fjcC1 GLN 41 HE21 0.08 0.09 0.02 -0.04 6.97 7.12 2fjcC1 GLN 41 HE22 0.13 -0.31 0.07 -0.04 7.69 7.54 2fjcC1 HIS 42 H -0.23 0.57 -0.07 -0.55 8.41 8.14 2fjcC1 HIS 42 HA -0.10 -0.04 0.38 -0.75 4.63 4.12 2fjcC1 HIS 42 HB2 0.10 0.15 0.17 -0.04 3.26 3.63 2fjcC1 HIS 42 HB3 0.22 -0.08 0.01 -0.04 3.20 3.31 2fjcC1 HIS 42 HD2 0.17 -0.05 -0.09 -0.04 6.97 6.95 2fjcC1 HIS 42 HE1 -0.26 0.01 -0.28 -0.04 7.75 7.18 2fjcC1 VAL 43 H 0.10 0.65 -0.12 -0.55 8.24 8.32 2fjcC1 VAL 43 HA 0.09 -0.01 0.42 -0.75 4.13 3.88 2fjcC1 VAL 43 HB 0.06 0.17 0.18 -0.04 2.12 2.49 2fjcC1 VAL 43 HG13 -0.18 -0.01 -0.06 -0.04 0.97 0.68 2fjcC1 VAL 43 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 2fjcC1 ALA 44 H 0.07 0.49 -0.20 -0.55 8.40 8.22 2fjcC1 ALA 44 HA -0.30 -0.05 0.42 -0.75 4.34 3.66 2fjcC1 ALA 44 HB3 0.16 0.07 0.13 -0.04 1.41 1.73 2fjcC1 ASP 45 H 0.07 0.75 -0.01 -0.55 8.40 8.67 2fjcC1 ASP 45 HA 0.05 -0.04 0.48 -0.75 4.63 4.36 2fjcC1 ASP 45 HB2 0.10 0.12 0.16 -0.04 2.71 3.05 2fjcC1 ASP 45 HB3 0.14 -0.04 0.01 -0.04 2.70 2.76 2fjcC1 LEU 46 H 0.12 0.81 -0.07 -0.55 8.37 8.68 2fjcC1 LEU 46 HA 0.13 -0.03 0.42 -0.75 4.35 4.11 2fjcC1 LEU 46 HB2 0.26 0.24 0.21 -0.04 1.64 2.31 2fjcC1 LEU 46 HB3 0.28 -0.04 -0.02 -0.04 1.64 1.82 2fjcC1 LEU 46 HG 0.21 0.05 0.02 -0.04 1.64 1.88 2fjcC1 LEU 46 HD13 0.24 -0.02 -0.01 -0.04 0.93 1.10 2fjcC1 LEU 46 HD23 0.29 0.02 -0.19 -0.04 0.89 0.98 2fjcC1 GLY 47 H -0.06 0.73 -0.10 -0.55 8.43 8.45 2fjcC1 GLY 47 HA2 -0.61 -0.02 0.37 -0.51 4.01 3.24 2fjcC1 GLY 47 HA3 -0.52 0.06 0.32 -0.51 4.01 3.36 2fjcC1 VAL 48 H -0.07 0.59 -0.16 -0.55 8.24 8.05 2fjcC1 VAL 48 HA -0.00 -0.02 0.44 -0.75 4.13 3.79 2fjcC1 VAL 48 HB 0.01 0.09 0.16 -0.04 2.12 2.33 2fjcC1 VAL 48 HG13 -0.01 0.04 -0.21 -0.04 0.97 0.74 2fjcC1 VAL 48 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 2fjcC1 LEU 49 H 0.02 0.71 -0.07 -0.55 8.37 8.49 2fjcC1 LEU 49 HA 0.01 -0.02 0.37 -0.75 4.35 3.95 2fjcC1 LEU 49 HB2 0.10 0.22 0.17 -0.04 1.64 2.09 2fjcC1 LEU 49 HB3 0.13 0.02 -0.01 -0.04 1.64 1.74 2fjcC1 LEU 49 HG 0.10 0.00 -0.01 -0.04 1.64 1.69 2fjcC1 LEU 49 HD13 0.31 -0.01 -0.08 -0.04 0.93 1.11 2fjcC1 LEU 49 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 2fjcC1 TYR 50 H 0.08 0.72 -0.20 -0.55 8.29 8.35 2fjcC1 TYR 50 HA -0.00 -0.04 0.38 -0.75 4.56 4.15 2fjcC1 TYR 50 HB2 -0.20 0.05 0.08 -0.04 3.06 2.95 2fjcC1 TYR 50 HB3 -0.23 0.22 0.17 -0.04 2.98 3.10 2fjcC1 TYR 50 HD2 -0.11 0.02 0.02 -0.04 7.15 7.05 2fjcC1 TYR 50 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.72 2fjcC1 ILE 51 H -0.02 0.42 -0.19 -0.55 8.25 7.91 2fjcC1 ILE 51 HA -0.37 0.05 0.55 -0.75 4.18 3.65 2fjcC1 ILE 51 HB -0.05 0.13 0.16 -0.04 1.89 2.09 2fjcC1 ILE 51 HG12 -0.17 -0.03 0.02 -0.04 1.49 1.28 2fjcC1 ILE 51 HG13 0.03 0.04 0.03 -0.04 1.21 1.27 2fjcC1 ILE 51 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.73 2fjcC1 ILE 51 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2fjcC1 LYS 52 H -0.10 0.54 -0.08 -0.55 8.42 8.22 2fjcC1 LYS 52 HA -0.25 -0.01 0.48 -0.75 4.32 3.78 2fjcC1 LYS 52 HB2 -0.09 0.16 0.13 -0.04 1.87 2.03 2fjcC1 LYS 52 HB3 -0.10 0.08 0.15 -0.04 1.79 1.88 2fjcC1 LYS 52 HG2 -0.33 -0.05 -0.04 -0.04 1.46 1.00 2fjcC1 LYS 52 HG3 -0.21 -0.17 0.12 -0.04 1.46 1.16 2fjcC1 LYS 52 HD2 -0.04 0.11 -0.05 -0.04 1.69 1.67 2fjcC1 LYS 52 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2fjcC1 LYS 52 HE2 0.16 -0.09 -0.07 -0.04 2.99 2.95 2fjcC1 LYS 52 HE3 0.02 -0.08 -0.13 -0.04 2.99 2.76 2fjcC1 LEU 53 H -0.13 0.78 -0.14 -0.55 8.37 8.34 2fjcC1 LEU 53 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 2fjcC1 LEU 53 HB2 -0.06 0.19 0.13 -0.04 1.64 1.86 2fjcC1 LEU 53 HB3 0.05 -0.01 0.05 -0.04 1.64 1.68 2fjcC1 LEU 53 HG 0.04 0.12 0.03 -0.04 1.64 1.79 2fjcC1 LEU 53 HD13 0.21 -0.03 -0.19 -0.04 0.93 0.88 2fjcC1 LEU 53 HD23 0.11 -0.02 0.01 -0.04 0.89 0.94 2fjcC1 HIS 54 H -0.35 0.34 -0.33 -0.55 8.41 7.52 2fjcC1 HIS 54 HA -0.81 0.02 0.46 -0.75 4.63 3.54 2fjcC1 HIS 54 HB2 -0.90 0.19 0.22 -0.04 3.26 2.72 2fjcC1 HIS 54 HB3 -2.39 -0.05 0.00 -0.04 3.20 0.72 2fjcC1 HIS 54 HD2 -0.46 -0.02 0.01 -0.04 6.97 6.45 2fjcC1 HIS 54 HE1 -2.22 -0.02 -0.03 -0.04 7.75 5.43 2fjcC1 ASN 55 H -0.40 0.46 -0.19 -0.55 8.53 7.85 2fjcC1 ASN 55 HA 0.03 0.00 0.37 -0.75 4.76 4.41 2fjcC1 ASN 55 HB2 -0.17 0.03 0.21 -0.04 2.88 2.90 2fjcC1 ASN 55 HB3 -0.51 0.11 0.22 -0.04 2.79 2.57 2fjcC1 ASN 55 HD21 0.08 0.11 -0.14 -0.04 7.03 7.04 2fjcC1 ASN 55 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 2fjcC1 TYR 56 H -0.41 0.45 -0.10 -0.55 8.29 7.67 2fjcC1 TYR 56 HA 0.08 -0.03 0.35 -0.75 4.56 4.22 2fjcC1 TYR 56 HB2 -0.03 0.11 0.08 -0.04 3.06 3.18 2fjcC1 TYR 56 HB3 0.00 -0.09 -0.03 -0.04 2.98 2.83 2fjcC1 TYR 56 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 2fjcC1 TYR 56 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 2fjcC1 HIS 57 H -0.03 0.59 -0.21 -0.55 8.41 8.21 2fjcC1 HIS 57 HA -0.09 -0.06 0.39 -0.75 4.63 4.12 2fjcC1 HIS 57 HB2 -0.27 0.05 0.11 -0.04 3.26 3.12 2fjcC1 HIS 57 HB3 -0.66 0.14 0.25 -0.04 3.20 2.89 2fjcC1 HIS 57 HD2 -0.22 -0.00 -0.07 -0.04 6.97 6.64 2fjcC1 HIS 57 HE1 -0.84 -0.05 -0.05 -0.04 7.75 6.76 2fjcC1 TRP 58 H -0.11 0.58 -0.25 -0.55 7.97 7.65 2fjcC1 TRP 58 HA 0.02 0.07 0.67 -0.75 4.62 4.62 2fjcC1 TRP 58 HB2 -0.68 0.07 0.13 -0.04 3.23 2.71 2fjcC1 TRP 58 HB3 -0.30 -0.09 0.03 -0.04 3.23 2.83 2fjcC1 TRP 58 HD1 0.12 0.01 -0.09 -0.04 7.22 7.22 2fjcC1 TRP 58 HE1 0.25 -0.04 -0.02 -0.04 10.20 10.35 2fjcC1 TRP 58 HE3 -0.11 0.01 -0.07 -0.04 7.59 7.38 2fjcC1 TRP 58 HZ2 0.05 -0.02 -0.01 -0.04 7.44 7.41 2fjcC1 TRP 58 HZ3 -0.01 -0.01 -0.06 -0.04 7.13 7.01 2fjcC1 TRP 58 HH2 -0.12 -0.03 -0.02 -0.04 7.19 6.98 2fjcC1 HIS 59 H 0.12 0.57 0.09 -0.55 8.41 8.66 2fjcC1 HIS 59 HA 0.25 0.27 1.05 -0.75 4.63 5.44 2fjcC1 HIS 59 HB2 0.23 0.13 0.07 -0.04 3.26 3.65 2fjcC1 HIS 59 HB3 0.20 -0.66 0.29 -0.04 3.20 2.98 2fjcC1 HIS 59 HD2 0.15 0.06 -0.08 -0.04 6.97 7.06 2fjcC1 HIS 59 HE1 0.32 0.01 -0.01 -0.04 7.75 8.03 2fjcC1 ILE 60 H 0.31 0.47 -0.06 -0.55 8.25 8.42 2fjcC1 ILE 60 HA 0.19 0.28 0.56 -0.75 4.18 4.46 2fjcC1 ILE 60 HB 0.10 -0.17 0.00 -0.04 1.89 1.77 2fjcC1 ILE 60 HG12 0.21 0.39 0.02 -0.04 1.49 2.07 2fjcC1 ILE 60 HG13 0.50 -0.06 -0.22 -0.04 1.21 1.39 2fjcC1 ILE 60 HG23 0.09 0.04 -0.03 -0.04 0.93 0.98 2fjcC1 ILE 60 HD13 -0.10 -0.05 -0.15 -0.04 0.88 0.54 2fjcC1 TYR 61 H -0.12 0.29 0.31 -0.55 8.29 8.23 2fjcC1 TYR 61 HA 0.09 0.14 0.60 -0.75 4.56 4.64 2fjcC1 TYR 61 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 2fjcC1 TYR 61 HB3 0.02 0.19 -0.13 -0.04 2.98 3.02 2fjcC1 TYR 61 HD2 0.04 0.06 -0.17 -0.04 7.15 7.04 2fjcC1 TYR 61 HE2 0.03 0.00 -0.23 -0.04 6.85 6.61 2fjcC1 GLY 62 H 0.17 0.25 0.17 -0.55 8.43 8.47 2fjcC1 GLY 62 HA2 0.10 0.09 0.40 -0.51 4.01 4.08 2fjcC1 GLY 62 HA3 -0.02 0.12 0.88 -0.51 4.01 4.48 2fjcC1 ILE 63 H 0.04 0.21 0.19 -0.55 8.25 8.14 2fjcC1 ILE 63 HA 0.05 0.12 0.42 -0.75 4.18 4.02 2fjcC1 ILE 63 HB 0.02 -0.00 0.20 -0.04 1.89 2.07 2fjcC1 ILE 63 HG12 0.03 0.00 0.10 -0.04 1.49 1.58 2fjcC1 ILE 63 HG13 0.02 0.05 0.07 -0.04 1.21 1.30 2fjcC1 ILE 63 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2fjcC1 ILE 63 HD13 0.02 0.01 0.10 -0.04 0.88 0.98 2fjcC1 GLU 64 H 0.03 0.05 -0.32 -0.55 8.60 7.81 2fjcC1 GLU 64 HA 0.02 0.20 0.60 -0.75 4.29 4.35 2fjcC1 GLU 64 HB2 -0.02 -0.01 -0.03 -0.04 2.09 2.00 2fjcC1 GLU 64 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 2fjcC1 GLU 64 HG2 -0.03 0.09 0.01 -0.04 2.34 2.37 2fjcC1 GLU 64 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.30 2fjcC1 PHE 65 H 0.18 0.56 -0.47 -0.55 8.34 8.07 2fjcC1 PHE 65 HA 0.00 -0.01 0.17 -0.75 4.62 4.03 2fjcC1 PHE 65 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 2fjcC1 PHE 65 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 2fjcC1 PHE 65 HD2 -0.02 -0.09 -0.19 -0.04 7.28 6.94 2fjcC1 PHE 65 HE2 -0.16 0.10 -0.05 -0.04 7.38 7.23 2fjcC1 PHE 65 HZ -0.40 0.08 0.03 -0.04 7.32 6.99 2fjcC1 LYS 66 H 0.14 0.17 -0.09 -0.55 8.42 8.10 2fjcC1 LYS 66 HA -0.21 0.09 0.37 -0.75 4.32 3.81 2fjcC1 LYS 66 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2fjcC1 LYS 66 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2fjcC1 LYS 66 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 2fjcC1 LYS 66 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2fjcC1 LYS 66 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 2fjcC1 LYS 66 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2fjcC1 LYS 66 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2fjcC1 LYS 66 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2fjcC1 GLN 67 H -0.05 0.17 -0.17 -0.55 8.47 7.87 2fjcC1 GLN 67 HA -0.07 0.06 0.44 -0.75 4.36 4.03 2fjcC1 GLN 67 HB2 -0.06 0.08 0.15 -0.04 2.15 2.29 2fjcC1 GLN 67 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 2fjcC1 GLN 67 HG2 -0.03 0.03 0.04 -0.04 2.40 2.39 2fjcC1 GLN 67 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 2fjcC1 GLN 67 HE21 0.01 0.03 0.04 -0.04 6.97 7.00 2fjcC1 GLN 67 HE22 -0.01 0.01 0.08 -0.04 7.69 7.72 2fjcC1 VAL 68 H -0.12 0.51 -0.05 -0.55 8.24 8.04 2fjcC1 VAL 68 HA -0.14 0.02 0.47 -0.75 4.13 3.73 2fjcC1 VAL 68 HB -0.12 0.07 -0.02 -0.04 2.12 2.02 2fjcC1 VAL 68 HG13 -0.09 -0.00 -0.10 -0.04 0.97 0.74 2fjcC1 VAL 68 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 2fjcC1 HIS 69 H -0.30 0.84 -0.05 -0.55 8.41 8.36 2fjcC1 HIS 69 HA -0.29 0.07 0.41 -0.75 4.63 4.07 2fjcC1 HIS 69 HB2 -1.40 0.03 0.07 -0.04 3.26 1.92 2fjcC1 HIS 69 HB3 -0.51 0.06 0.18 -0.04 3.20 2.88 2fjcC1 HIS 69 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.73 2fjcC1 HIS 69 HE1 -0.36 -0.01 -0.04 -0.04 7.75 7.29 2fjcC1 GLU 70 H -0.11 0.50 -0.21 -0.55 8.60 8.24 2fjcC1 GLU 70 HA -0.15 0.02 0.48 -0.75 4.29 3.89 2fjcC1 GLU 70 HB2 -0.09 0.14 0.21 -0.04 2.09 2.31 2fjcC1 GLU 70 HB3 -0.10 -0.06 0.02 -0.04 1.99 1.81 2fjcC1 GLU 70 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2fjcC1 GLU 70 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2fjcC1 LEU 71 H -0.19 0.52 -0.07 -0.55 8.37 8.08 2fjcC1 LEU 71 HA -0.33 0.00 0.46 -0.75 4.35 3.73 2fjcC1 LEU 71 HB2 -0.23 0.03 0.12 -0.04 1.64 1.52 2fjcC1 LEU 71 HB3 -0.25 0.06 0.22 -0.04 1.64 1.63 2fjcC1 LEU 71 HG -0.92 -0.02 -0.25 -0.04 1.64 0.41 2fjcC1 LEU 71 HD13 -0.48 -0.01 0.03 -0.04 0.93 0.42 2fjcC1 LEU 71 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 2fjcC1 LEU 72 H -0.23 0.79 -0.11 -0.55 8.37 8.28 2fjcC1 LEU 72 HA -0.12 -0.04 0.39 -0.75 4.35 3.82 2fjcC1 LEU 72 HB2 -0.06 0.25 0.17 -0.04 1.64 1.96 2fjcC1 LEU 72 HB3 -0.07 0.02 -0.01 -0.04 1.64 1.54 2fjcC1 LEU 72 HG 0.10 -0.00 -0.00 -0.04 1.64 1.70 2fjcC1 LEU 72 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.87 2fjcC1 LEU 72 HD23 0.01 0.04 -0.25 -0.04 0.89 0.64 2fjcC1 GLU 73 H -0.41 0.38 -0.34 -0.55 8.60 7.68 2fjcC1 GLU 73 HA -2.12 0.01 0.44 -0.75 4.29 1.88 2fjcC1 GLU 73 HB2 -0.72 0.05 0.11 -0.04 2.09 1.49 2fjcC1 GLU 73 HB3 -0.41 0.16 0.19 -0.04 1.99 1.89 2fjcC1 GLU 73 HG2 -0.43 -0.02 -0.24 -0.04 2.34 1.62 2fjcC1 GLU 73 HG3 -0.86 -0.05 0.02 -0.04 2.34 1.41 2fjcC1 GLU 74 H -0.37 0.55 -0.06 -0.55 8.60 8.18 2fjcC1 GLU 74 HA -0.18 -0.01 0.41 -0.75 4.29 3.76 2fjcC1 GLU 74 HB2 -0.31 0.22 0.25 -0.04 2.09 2.21 2fjcC1 GLU 74 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.80 2fjcC1 GLU 74 HG2 -0.11 -0.05 0.06 -0.04 2.34 2.20 2fjcC1 GLU 74 HG3 -0.18 0.11 0.09 -0.04 2.34 2.31 2fjcC1 TYR 75 H -0.20 0.54 -0.25 -0.55 8.29 7.83 2fjcC1 TYR 75 HA 0.03 -0.00 0.40 -0.75 4.56 4.24 2fjcC1 TYR 75 HB2 -0.02 0.20 0.20 -0.04 3.06 3.40 2fjcC1 TYR 75 HB3 0.23 -0.06 -0.02 -0.04 2.98 3.09 2fjcC1 TYR 75 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.05 2fjcC1 TYR 75 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.77 2fjcC1 TYR 76 H -0.15 0.64 0.02 -0.55 8.29 8.25 2fjcC1 TYR 76 HA 0.12 -0.01 0.50 -0.75 4.56 4.41 2fjcC1 TYR 76 HB2 -0.27 -0.03 0.17 -0.04 3.06 2.89 2fjcC1 TYR 76 HB3 -0.27 -0.00 0.12 -0.04 2.98 2.79 2fjcC1 TYR 76 HD2 -0.37 -0.02 -0.32 -0.04 7.15 6.40 2fjcC1 TYR 76 HE2 -0.89 -0.02 -0.06 -0.04 6.85 5.85 2fjcC1 VAL 77 H -0.12 0.56 -0.33 -0.55 8.24 7.81 2fjcC1 VAL 77 HA 0.24 0.02 0.48 -0.75 4.13 4.12 2fjcC1 VAL 77 HB -0.06 0.16 0.20 -0.04 2.12 2.37 2fjcC1 VAL 77 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2fjcC1 VAL 77 HG23 -0.06 0.02 0.02 -0.04 0.95 0.88 2fjcC1 SER 78 H 0.07 0.60 -0.04 -0.55 8.46 8.54 2fjcC1 SER 78 HA 0.04 0.00 0.45 -0.75 4.49 4.23 2fjcC1 SER 78 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 2fjcC1 SER 78 HB3 0.10 0.15 0.24 -0.04 3.93 4.37 2fjcC1 VAL 79 H 0.16 0.73 -0.05 -0.55 8.24 8.54 2fjcC1 VAL 79 HA 0.09 0.00 0.46 -0.75 4.13 3.94 2fjcC1 VAL 79 HB 0.26 0.06 0.16 -0.04 2.12 2.56 2fjcC1 VAL 79 HG13 0.16 -0.03 -0.15 -0.04 0.97 0.91 2fjcC1 VAL 79 HG23 0.20 0.01 -0.02 -0.04 0.95 1.09 2fjcC1 THR 80 H 0.19 0.65 -0.17 -0.55 8.28 8.40 2fjcC1 THR 80 HA -0.07 -0.00 0.40 -0.75 4.39 3.97 2fjcC1 THR 80 HB -0.07 0.19 0.19 -0.04 4.32 4.59 2fjcC1 THR 80 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 2fjcC1 GLU 81 H 0.08 0.35 -0.53 -0.55 8.60 7.96 2fjcC1 GLU 81 HA 0.05 0.03 0.50 -0.75 4.29 4.12 2fjcC1 GLU 81 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 2fjcC1 GLU 81 HB3 0.03 0.19 0.21 -0.04 1.99 2.38 2fjcC1 GLU 81 HG2 0.00 -0.06 -0.13 -0.04 2.34 2.11 2fjcC1 GLU 81 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2fjcC1 ALA 82 H 0.05 0.54 -0.01 -0.55 8.40 8.44 2fjcC1 ALA 82 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 2fjcC1 ALA 82 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2fjcC1 PHE 83 H 0.20 0.59 -0.23 -0.55 8.34 8.35 2fjcC1 PHE 83 HA 0.01 -0.02 0.35 -0.75 4.62 4.22 2fjcC1 PHE 83 HB2 -0.04 0.05 0.04 -0.04 3.15 3.16 2fjcC1 PHE 83 HB3 -0.07 0.19 0.18 -0.04 3.06 3.32 2fjcC1 PHE 83 HD2 -0.11 0.04 0.02 -0.04 7.28 7.19 2fjcC1 PHE 83 HE2 -0.27 0.03 -0.01 -0.04 7.38 7.08 2fjcC1 PHE 83 HZ 0.11 -0.03 -0.04 -0.04 7.32 7.32 2fjcC1 ASP 84 H 0.14 0.49 -0.27 -0.55 8.40 8.22 2fjcC1 ASP 84 HA -0.17 0.02 0.47 -0.75 4.63 4.19 2fjcC1 ASP 84 HB2 0.10 0.12 0.17 -0.04 2.71 3.05 2fjcC1 ASP 84 HB3 0.03 0.08 0.15 -0.04 2.70 2.91 2fjcC1 THR 85 H -0.00 0.59 -0.02 -0.55 8.28 8.29 2fjcC1 THR 85 HA -0.02 0.04 0.43 -0.75 4.39 4.08 2fjcC1 THR 85 HB -0.02 -0.05 0.06 -0.04 4.32 4.26 2fjcC1 THR 85 HG23 -0.01 0.11 0.05 -0.04 1.22 1.33 2fjcC1 ILE 86 H -0.02 0.70 -0.11 -0.55 8.25 8.27 2fjcC1 ILE 86 HA 0.01 0.00 0.49 -0.75 4.18 3.92 2fjcC1 ILE 86 HB 0.04 0.20 0.11 -0.04 1.89 2.20 2fjcC1 ILE 86 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.43 2fjcC1 ILE 86 HG13 -0.01 0.04 0.03 -0.04 1.21 1.22 2fjcC1 ILE 86 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.87 2fjcC1 ILE 86 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.95 2fjcC1 ALA 87 H -0.14 0.54 -0.13 -0.55 8.40 8.12 2fjcC1 ALA 87 HA -0.08 0.01 0.40 -0.75 4.34 3.91 2fjcC1 ALA 87 HB3 -0.27 0.04 0.12 -0.04 1.41 1.26 2fjcC1 GLU 88 H -0.06 0.51 -0.25 -0.55 8.60 8.25 2fjcC1 GLU 88 HA -0.03 0.03 0.48 -0.75 4.29 4.02 2fjcC1 GLU 88 HB2 -0.03 0.08 0.10 -0.04 2.09 2.20 2fjcC1 GLU 88 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.95 2fjcC1 GLU 88 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 2fjcC1 GLU 88 HG3 -0.05 0.61 0.18 -0.04 2.34 3.04 2fjcC1 ARG 89 H -0.02 0.41 -0.30 -0.55 8.46 8.00 2fjcC1 ARG 89 HA -0.01 0.01 0.45 -0.75 4.34 4.04 2fjcC1 ARG 89 HB2 -0.01 0.06 0.12 -0.04 1.90 2.04 2fjcC1 ARG 89 HB3 0.01 0.15 0.17 -0.04 1.80 2.08 2fjcC1 ARG 89 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 2fjcC1 ARG 89 HG3 0.01 0.00 -0.18 -0.04 1.67 1.46 2fjcC1 ARG 89 HD2 -0.00 0.00 0.11 -0.04 3.22 3.29 2fjcC1 ARG 89 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2fjcC1 LEU 90 H -0.01 0.52 -0.21 -0.55 8.37 8.12 2fjcC1 LEU 90 HA -0.00 -0.02 0.33 -0.75 4.35 3.91 2fjcC1 LEU 90 HB2 -0.00 0.06 0.08 -0.04 1.64 1.73 2fjcC1 LEU 90 HB3 -0.02 0.24 0.04 -0.04 1.64 1.86 2fjcC1 LEU 90 HG -0.01 -0.01 -0.37 -0.04 1.64 1.21 2fjcC1 LEU 90 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 2fjcC1 LEU 90 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 2fjcC1 LEU 91 H -0.02 0.35 -0.30 -0.55 8.37 7.85 2fjcC1 LEU 91 HA -0.01 0.36 0.39 -0.75 4.35 4.34 2fjcC1 LEU 91 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 2fjcC1 LEU 91 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2fjcC1 LEU 91 HG -0.03 0.23 0.05 -0.04 1.64 1.85 2fjcC1 LEU 91 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2fjcC1 LEU 91 HD23 -0.01 0.02 0.06 -0.04 0.89 0.92 2fjcC1 GLN 92 H -0.01 0.45 -0.23 -0.55 8.47 8.13 2fjcC1 GLN 92 HA -0.01 0.02 0.45 -0.75 4.36 4.07 2fjcC1 GLN 92 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 2fjcC1 GLN 92 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.95 2fjcC1 GLN 92 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.34 2fjcC1 GLN 92 HG3 -0.01 0.32 0.16 -0.04 2.39 2.82 2fjcC1 GLN 92 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 2fjcC1 GLN 92 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.57 2fjcC1 LEU 93 H -0.00 0.45 -0.31 -0.55 8.37 7.96 2fjcC1 LEU 93 HA -0.00 0.02 0.49 -0.75 4.35 4.11 2fjcC1 LEU 93 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 2fjcC1 LEU 93 HB3 -0.00 -0.07 0.16 -0.04 1.64 1.69 2fjcC1 LEU 93 HG 0.00 0.17 0.01 -0.04 1.64 1.78 2fjcC1 LEU 93 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2fjcC1 LEU 93 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 2fjcC1 GLY 94 H -0.00 0.42 -0.78 -0.55 8.43 7.52 2fjcC1 GLY 94 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2fjcC1 GLY 94 HA3 -0.00 0.03 0.59 -0.51 4.01 4.12 2fjcC1 ALA 95 H -0.00 0.35 -0.18 -0.55 8.40 8.02 2fjcC1 ALA 95 HA -0.00 0.13 0.78 -0.75 4.34 4.50 2fjcC1 ALA 95 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2fjcC1 GLN 96 H -0.00 0.15 0.12 -0.55 8.47 8.20 2fjcC1 GLN 96 HA -0.01 0.16 0.80 -0.75 4.36 4.56 2fjcC1 GLN 96 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.07 2fjcC1 GLN 96 HB3 -0.01 0.01 0.03 -0.04 2.02 2.02 2fjcC1 GLN 96 HG2 -0.01 0.11 -0.28 -0.04 2.40 2.18 2fjcC1 GLN 96 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 2fjcC1 GLN 96 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2fjcC1 GLN 96 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2fjcC1 ALA 97 H -0.01 0.12 0.06 -0.55 8.40 8.03 2fjcC1 ALA 97 HA 0.00 0.18 0.69 -0.75 4.34 4.47 2fjcC1 ALA 97 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2fjcC1 PRO 98 HA -0.01 -0.00 0.45 -0.51 4.44 4.38 2fjcC1 PRO 98 HB2 0.15 -0.06 -0.02 -0.04 2.28 2.30 2fjcC1 PRO 98 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 2fjcC1 PRO 98 HG2 0.33 -0.03 0.13 -0.04 2.03 2.42 2fjcC1 PRO 98 HG3 0.16 0.21 0.16 -0.04 2.03 2.53 2fjcC1 PRO 98 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 2fjcC1 PRO 98 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 2fjcC1 ALA 99 H -0.09 0.10 0.09 -0.55 8.40 7.95 2fjcC1 ALA 99 HA 0.03 0.20 0.84 -0.75 4.34 4.66 2fjcC1 ALA 99 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2fjcC1 SER 100 H -0.83 0.33 0.01 -0.55 8.46 7.41 2fjcC1 SER 100 HA -0.14 0.17 0.51 -0.75 4.49 4.27 2fjcC1 SER 100 HB2 -0.10 -0.01 0.15 -0.04 3.95 3.96 2fjcC1 SER 100 HB3 -0.11 0.25 -0.10 -0.04 3.93 3.93 2fjcC1 MET 101 H -0.07 0.25 0.15 -0.55 8.47 8.25 2fjcC1 MET 101 HA 0.10 0.12 0.46 -0.75 4.52 4.45 2fjcC1 MET 101 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 2fjcC1 MET 101 HB3 0.06 0.07 0.04 -0.04 2.03 2.16 2fjcC1 MET 101 HG2 0.14 0.05 0.02 -0.04 2.63 2.79 2fjcC1 MET 101 HG3 0.05 -0.03 0.08 -0.04 2.56 2.61 2fjcC1 MET 101 HE3 0.05 0.01 -0.00 -0.04 2.10 2.12 2fjcC1 ALA 102 H -0.06 0.07 -0.13 -0.55 8.40 7.74 2fjcC1 ALA 102 HA -0.01 0.13 0.37 -0.75 4.34 4.08 2fjcC1 ALA 102 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2fjcC1 GLU 103 H -0.14 0.03 -0.28 -0.55 8.60 7.66 2fjcC1 GLU 103 HA -0.02 0.12 0.39 -0.75 4.29 4.02 2fjcC1 GLU 103 HB2 -0.26 0.01 0.06 -0.04 2.09 1.85 2fjcC1 GLU 103 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 2fjcC1 GLU 103 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.32 2fjcC1 GLU 103 HG3 -0.11 -0.09 0.00 -0.04 2.34 2.10 2fjcC1 TYR 104 H -0.22 0.42 -0.12 -0.55 8.29 7.83 2fjcC1 TYR 104 HA 0.05 0.01 0.44 -0.75 4.56 4.31 2fjcC1 TYR 104 HB2 0.05 0.03 0.17 -0.04 3.06 3.27 2fjcC1 TYR 104 HB3 0.06 0.07 0.08 -0.04 2.98 3.14 2fjcC1 TYR 104 HD2 0.07 -0.04 -0.09 -0.04 7.15 7.05 2fjcC1 TYR 104 HE2 0.14 0.07 -0.15 -0.04 6.85 6.87 2fjcC1 LEU 105 H 0.11 0.67 -0.08 -0.55 8.37 8.53 2fjcC1 LEU 105 HA 0.07 0.03 0.43 -0.75 4.35 4.13 2fjcC1 LEU 105 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 2fjcC1 LEU 105 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2fjcC1 LEU 105 HG 0.08 0.05 0.06 -0.04 1.64 1.78 2fjcC1 LEU 105 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 2fjcC1 LEU 105 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2fjcC1 ALA 106 H 0.05 0.24 -0.46 -0.55 8.40 7.69 2fjcC1 ALA 106 HA 0.03 0.07 0.56 -0.75 4.34 4.24 2fjcC1 ALA 106 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2fjcC1 LEU 107 H 0.09 0.32 -0.05 -0.55 8.37 8.18 2fjcC1 LEU 107 HA 0.04 0.16 0.84 -0.75 4.35 4.63 2fjcC1 LEU 107 HB2 0.13 -0.03 0.10 -0.04 1.64 1.80 2fjcC1 LEU 107 HB3 0.06 -0.07 0.02 -0.04 1.64 1.62 2fjcC1 LEU 107 HG 0.06 0.07 -0.03 -0.04 1.64 1.69 2fjcC1 LEU 107 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.85 2fjcC1 LEU 107 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 2fjcC1 SER 108 H 0.09 0.68 0.09 -0.55 8.46 8.77 2fjcC1 SER 108 HA 0.07 -0.03 0.40 -0.75 4.49 4.17 2fjcC1 SER 108 HB2 0.07 0.00 -0.09 -0.04 3.95 3.89 2fjcC1 SER 108 HB3 0.05 0.11 0.07 -0.04 3.93 4.11 2fjcC1 GLY 109 H 0.07 0.08 0.17 -0.55 8.43 8.20 2fjcC1 GLY 109 HA2 -0.02 0.23 0.72 -0.51 4.01 4.43 2fjcC1 GLY 109 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 2fjcC1 ILE 110 H -0.07 0.05 -0.21 -0.55 8.25 7.48 2fjcC1 ILE 110 HA -0.28 0.16 0.91 -0.75 4.18 4.21 2fjcC1 ILE 110 HB -0.04 -0.04 0.07 -0.04 1.89 1.84 2fjcC1 ILE 110 HG12 -0.34 0.06 -0.04 -0.04 1.49 1.12 2fjcC1 ILE 110 HG13 -0.16 -0.13 -0.13 -0.04 1.21 0.75 2fjcC1 ILE 110 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.65 2fjcC1 ILE 110 HD13 0.10 0.02 -0.01 -0.04 0.88 0.95 2fjcC1 ALA 111 H -0.10 0.12 0.09 -0.55 8.40 7.97 2fjcC1 ALA 111 HA -0.03 0.10 0.50 -0.75 4.34 4.15 2fjcC1 ALA 111 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2fjcC1 GLU 112 H -0.01 0.11 0.13 -0.55 8.60 8.29 2fjcC1 GLU 112 HA -0.03 0.08 0.47 -0.75 4.29 4.06 2fjcC1 GLU 112 HB2 0.00 -0.02 0.02 -0.04 2.09 2.04 2fjcC1 GLU 112 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2fjcC1 GLU 112 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 2fjcC1 GLU 112 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2fjcC1 GLU 113 H -0.07 0.13 0.13 -0.55 8.60 8.25 2fjcC1 GLU 113 HA 0.02 0.05 0.63 -0.75 4.29 4.24 2fjcC1 GLU 113 HB2 -0.15 0.00 0.10 -0.04 2.09 2.00 2fjcC1 GLU 113 HB3 -0.16 0.00 0.19 -0.04 1.99 1.98 2fjcC1 GLU 113 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2fjcC1 GLU 113 HG3 0.05 0.25 -0.17 -0.04 2.34 2.43 2fjcC1 THR 114 H 0.03 0.12 0.17 -0.55 8.28 8.04 2fjcC1 THR 114 HA 0.02 0.17 0.65 -0.75 4.39 4.47 2fjcC1 THR 114 HB 0.01 -0.01 0.03 -0.04 4.32 4.32 2fjcC1 THR 114 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 2fjcC1 GLU 115 H 0.05 -0.03 -0.00 -0.55 8.60 8.07 2fjcC1 GLU 115 HA 0.01 0.17 0.80 -0.75 4.29 4.52 2fjcC1 GLU 115 HB2 0.04 0.17 0.10 -0.04 2.09 2.36 2fjcC1 GLU 115 HB3 0.04 -0.05 0.05 -0.04 1.99 1.98 2fjcC1 GLU 115 HG2 0.08 -0.13 0.03 -0.04 2.34 2.28 2fjcC1 GLU 115 HG3 0.11 0.05 -0.27 -0.04 2.34 2.19 2fjcC1 LYS 116 H -0.03 0.17 0.18 -0.55 8.42 8.18 2fjcC1 LYS 116 HA -0.13 0.15 0.67 -0.75 4.32 4.25 2fjcC1 LYS 116 HB2 -0.19 -0.01 0.04 -0.04 1.87 1.67 2fjcC1 LYS 116 HB3 -0.57 -0.04 0.08 -0.04 1.79 1.22 2fjcC1 LYS 116 HG2 -0.46 -0.01 -0.02 -0.04 1.46 0.93 2fjcC1 LYS 116 HG3 -0.56 0.05 -0.06 -0.04 1.46 0.85 2fjcC1 LYS 116 HD2 -0.06 0.04 -0.47 -0.04 1.69 1.17 2fjcC1 LYS 116 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 2fjcC1 LYS 116 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 2fjcC1 LYS 116 HE3 0.05 0.01 -0.09 -0.04 2.99 2.92 2fjcC1 GLU 117 H 0.11 0.12 0.11 -0.55 8.60 8.40 2fjcC1 GLU 117 HA 0.24 0.23 0.46 -0.75 4.29 4.46 2fjcC1 GLU 117 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 2fjcC1 GLU 117 HB3 0.04 0.18 0.12 -0.04 1.99 2.28 2fjcC1 GLU 117 HG2 0.12 -0.05 -0.12 -0.04 2.34 2.26 2fjcC1 GLU 117 HG3 -0.06 0.02 -0.03 -0.04 2.34 2.23 2fjcC1 ILE 118 H 0.33 0.59 0.09 -0.55 8.25 8.71 2fjcC1 ILE 118 HA 0.17 0.15 0.80 -0.75 4.18 4.55 2fjcC1 ILE 118 HB 0.18 0.09 -0.41 -0.04 1.89 1.72 2fjcC1 ILE 118 HG12 -0.02 0.18 -0.16 -0.04 1.49 1.44 2fjcC1 ILE 118 HG13 0.04 -0.07 0.03 -0.04 1.21 1.18 2fjcC1 ILE 118 HG23 0.26 -0.01 -0.25 -0.04 0.93 0.88 2fjcC1 ILE 118 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.64 2fjcC1 THR 119 H -0.02 0.14 0.13 -0.55 8.28 7.99 2fjcC1 THR 119 HA -0.62 0.17 0.56 -0.75 4.39 3.75 2fjcC1 THR 119 HB -0.08 0.05 0.18 -0.04 4.32 4.43 2fjcC1 THR 119 HG23 -0.12 -0.19 -0.04 -0.04 1.22 0.83 2fjcC1 ILE 120 H -0.25 0.24 0.29 -0.55 8.25 7.99 2fjcC1 ILE 120 HA -0.10 0.15 0.49 -0.75 4.18 3.97 2fjcC1 ILE 120 HB -0.10 -0.05 0.19 -0.04 1.89 1.89 2fjcC1 ILE 120 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.42 2fjcC1 ILE 120 HG13 -0.09 0.24 0.04 -0.04 1.21 1.36 2fjcC1 ILE 120 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.66 2fjcC1 ILE 120 HD13 0.01 -0.02 -0.26 -0.04 0.88 0.57 2fjcC1 VAL 121 H -0.10 0.11 0.02 -0.55 8.24 7.71 2fjcC1 VAL 121 HA -0.09 0.14 0.39 -0.75 4.13 3.82 2fjcC1 VAL 121 HB -0.06 0.11 0.04 -0.04 2.12 2.18 2fjcC1 VAL 121 HG13 -0.06 0.02 0.06 -0.04 0.97 0.95 2fjcC1 VAL 121 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.82 2fjcC1 SER 122 H -0.10 -0.01 -0.41 -0.55 8.46 7.39 2fjcC1 SER 122 HA -0.08 0.11 0.40 -0.75 4.49 4.16 2fjcC1 SER 122 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.89 2fjcC1 SER 122 HB3 -0.07 0.06 0.05 -0.04 3.93 3.93 2fjcC1 ALA 123 H -0.18 0.47 -0.22 -0.55 8.40 7.93 2fjcC1 ALA 123 HA -0.71 0.05 0.39 -0.75 4.34 3.32 2fjcC1 ALA 123 HB3 -0.35 0.02 0.04 -0.04 1.41 1.08 2fjcC1 LEU 124 H -0.18 0.60 -0.08 -0.55 8.37 8.16 2fjcC1 LEU 124 HA -0.15 0.01 0.41 -0.75 4.35 3.86 2fjcC1 LEU 124 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 2fjcC1 LEU 124 HB3 -0.07 -0.00 -0.00 -0.04 1.64 1.52 2fjcC1 LEU 124 HG -0.10 0.15 0.06 -0.04 1.64 1.70 2fjcC1 LEU 124 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.73 2fjcC1 LEU 124 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 2fjcC1 ALA 125 H -0.13 0.56 -0.21 -0.55 8.40 8.07 2fjcC1 ALA 125 HA -0.07 0.02 0.38 -0.75 4.34 3.91 2fjcC1 ALA 125 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 2fjcC1 ARG 126 H -0.20 0.42 -0.34 -0.55 8.46 7.80 2fjcC1 ARG 126 HA -0.07 0.03 0.49 -0.75 4.34 4.04 2fjcC1 ARG 126 HB2 -0.32 0.13 0.16 -0.04 1.90 1.83 2fjcC1 ARG 126 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 2fjcC1 ARG 126 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.56 2fjcC1 ARG 126 HG3 -0.11 0.26 0.11 -0.04 1.67 1.89 2fjcC1 ARG 126 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 2fjcC1 ARG 126 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.21 2fjcC1 VAL 127 H -0.26 0.54 -0.03 -0.55 8.24 7.95 2fjcC1 VAL 127 HA -0.24 0.02 0.42 -0.75 4.13 3.57 2fjcC1 VAL 127 HB -0.62 -0.04 0.05 -0.04 2.12 1.47 2fjcC1 VAL 127 HG13 -0.09 0.11 0.03 -0.04 0.97 0.97 2fjcC1 VAL 127 HG23 -0.32 0.04 -0.08 -0.04 0.95 0.55 2fjcC1 LYS 128 H -0.18 0.66 -0.21 -0.55 8.42 8.14 2fjcC1 LYS 128 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 2fjcC1 LYS 128 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 2fjcC1 LYS 128 HB3 -0.05 0.16 0.14 -0.04 1.79 2.00 2fjcC1 LYS 128 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 2fjcC1 LYS 128 HG3 0.05 -0.04 0.06 -0.04 1.46 1.48 2fjcC1 LYS 128 HD2 -0.01 -0.03 -0.21 -0.04 1.69 1.40 2fjcC1 LYS 128 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2fjcC1 LYS 128 HE2 0.04 0.07 0.01 -0.04 2.99 3.08 2fjcC1 LYS 128 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2fjcC1 ARG 129 H -0.06 0.50 -0.21 -0.55 8.46 8.14 2fjcC1 ARG 129 HA 0.04 0.00 0.43 -0.75 4.34 4.05 2fjcC1 ARG 129 HB2 -0.02 0.21 0.22 -0.04 1.90 2.27 2fjcC1 ARG 129 HB3 -0.01 0.05 0.10 -0.04 1.80 1.90 2fjcC1 ARG 129 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 2fjcC1 ARG 129 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 2fjcC1 ARG 129 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 2fjcC1 ARG 129 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2fjcC1 ASP 130 H -0.05 0.57 -0.10 -0.55 8.40 8.27 2fjcC1 ASP 130 HA 0.09 0.02 0.48 -0.75 4.63 4.46 2fjcC1 ASP 130 HB2 -0.08 0.09 0.15 -0.04 2.71 2.83 2fjcC1 ASP 130 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 2fjcC1 PHE 131 H 0.05 0.68 -0.18 -0.55 8.34 8.33 2fjcC1 PHE 131 HA 0.04 -0.01 0.46 -0.75 4.62 4.36 2fjcC1 PHE 131 HB2 -0.03 0.15 0.20 -0.04 3.15 3.43 2fjcC1 PHE 131 HB3 -0.02 -0.05 0.00 -0.04 3.06 2.95 2fjcC1 PHE 131 HD2 -0.10 -0.03 -0.12 -0.04 7.28 6.98 2fjcC1 PHE 131 HE2 -0.72 -0.02 -0.07 -0.04 7.38 6.53 2fjcC1 PHE 131 HZ -0.74 -0.03 -0.04 -0.04 7.32 6.47 2fjcC1 GLU 132 H 0.17 0.60 -0.15 -0.55 8.60 8.67 2fjcC1 GLU 132 HA 0.10 -0.00 0.44 -0.75 4.29 4.07 2fjcC1 GLU 132 HB2 0.10 0.15 0.19 -0.04 2.09 2.48 2fjcC1 GLU 132 HB3 0.08 -0.06 0.04 -0.04 1.99 2.00 2fjcC1 GLU 132 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 2fjcC1 GLU 132 HG3 0.11 0.22 0.10 -0.04 2.34 2.73 2fjcC1 TYR 133 H 0.22 0.56 -0.12 -0.55 8.29 8.40 2fjcC1 TYR 133 HA 0.02 0.01 0.42 -0.75 4.56 4.25 2fjcC1 TYR 133 HB2 0.02 0.01 0.12 -0.04 3.06 3.17 2fjcC1 TYR 133 HB3 0.03 0.09 0.21 -0.04 2.98 3.27 2fjcC1 TYR 133 HD2 0.00 0.03 -0.06 -0.04 7.15 7.09 2fjcC1 TYR 133 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2fjcC1 LEU 134 H 0.22 0.64 -0.17 -0.55 8.37 8.51 2fjcC1 LEU 134 HA -0.29 -0.02 0.39 -0.75 4.35 3.67 2fjcC1 LEU 134 HB2 0.20 0.16 0.19 -0.04 1.64 2.15 2fjcC1 LEU 134 HB3 0.19 -0.07 -0.04 -0.04 1.64 1.68 2fjcC1 LEU 134 HG 0.25 0.11 0.04 -0.04 1.64 2.00 2fjcC1 LEU 134 HD13 0.28 -0.02 -0.05 -0.04 0.93 1.10 2fjcC1 LEU 134 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 2fjcC1 SER 135 H 0.08 0.57 -0.26 -0.55 8.46 8.30 2fjcC1 SER 135 HA 0.15 -0.04 0.41 -0.75 4.49 4.26 2fjcC1 SER 135 HB2 0.06 0.09 0.11 -0.04 3.95 4.17 2fjcC1 SER 135 HB3 0.05 0.14 0.19 -0.04 3.93 4.26 2fjcC1 THR 136 H -0.05 0.60 -0.05 -0.55 8.28 8.23 2fjcC1 THR 136 HA -0.02 0.01 0.44 -0.75 4.39 4.07 2fjcC1 THR 136 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 2fjcC1 THR 136 HG23 -0.00 0.07 0.06 -0.04 1.22 1.31 2fjcC1 ARG 137 H -0.28 0.54 -0.17 -0.55 8.46 7.99 2fjcC1 ARG 137 HA -0.14 0.01 0.44 -0.75 4.34 3.89 2fjcC1 ARG 137 HB2 -0.50 0.09 0.18 -0.04 1.90 1.63 2fjcC1 ARG 137 HB3 -0.17 -0.06 0.02 -0.04 1.80 1.54 2fjcC1 ARG 137 HG2 -0.85 0.27 0.11 -0.04 1.67 1.16 2fjcC1 ARG 137 HG3 -1.07 -0.07 -0.05 -0.04 1.67 0.45 2fjcC1 ARG 137 HD2 -0.23 -0.04 0.00 -0.04 3.22 2.91 2fjcC1 ARG 137 HD3 -0.38 0.00 0.00 -0.04 3.22 2.80 2fjcC1 PHE 138 H -0.17 0.83 -0.02 -0.55 8.34 8.43 2fjcC1 PHE 138 HA -0.19 -0.02 0.44 -0.75 4.62 4.09 2fjcC1 PHE 138 HB2 -0.13 0.14 0.15 -0.04 3.15 3.27 2fjcC1 PHE 138 HB3 -0.14 -0.07 -0.02 -0.04 3.06 2.79 2fjcC1 PHE 138 HD2 -0.39 -0.02 -0.12 -0.04 7.28 6.70 2fjcC1 PHE 138 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.99 2fjcC1 PHE 138 HZ -0.10 -0.00 -0.04 -0.04 7.32 7.14 2fjcC1 SER 139 H 0.06 0.63 -0.20 -0.55 8.46 8.41 2fjcC1 SER 139 HA 0.04 -0.03 0.41 -0.75 4.49 4.16 2fjcC1 SER 139 HB2 0.01 0.17 0.18 -0.04 3.95 4.27 2fjcC1 SER 139 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 2fjcC1 GLN 140 H 0.02 0.49 -0.27 -0.55 8.47 8.17 2fjcC1 GLN 140 HA 0.02 0.01 0.43 -0.75 4.36 4.06 2fjcC1 GLN 140 HB2 0.02 0.16 0.16 -0.04 2.15 2.45 2fjcC1 GLN 140 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 2fjcC1 GLN 140 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.33 2fjcC1 GLN 140 HG3 -0.02 0.44 0.20 -0.04 2.39 2.96 2fjcC1 GLN 140 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 2fjcC1 GLN 140 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2fjcC1 THR 141 H 0.12 0.40 -0.18 -0.55 8.28 8.06 2fjcC1 THR 141 HA 0.07 0.01 0.43 -0.75 4.39 4.15 2fjcC1 THR 141 HB 0.26 0.14 0.14 -0.04 4.32 4.82 2fjcC1 THR 141 HG23 0.15 -0.03 -0.04 -0.04 1.22 1.27 2fjcC1 GLN 142 H 0.07 0.60 -0.10 -0.55 8.47 8.49 2fjcC1 GLN 142 HA 0.03 -0.03 0.41 -0.75 4.36 4.01 2fjcC1 GLN 142 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 2fjcC1 GLN 142 HB3 0.03 0.13 0.10 -0.04 2.02 2.23 2fjcC1 GLN 142 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 2fjcC1 GLN 142 HG3 0.01 0.15 0.05 -0.04 2.39 2.56 2fjcC1 GLN 142 HE21 0.00 -0.04 -0.15 -0.04 6.97 6.74 2fjcC1 GLN 142 HE22 0.01 0.06 -0.15 -0.04 7.69 7.56 2fjcC1 VAL 143 H 0.03 0.60 -0.20 -0.55 8.24 8.11 2fjcC1 VAL 143 HA 0.01 -0.00 0.41 -0.75 4.13 3.79 2fjcC1 VAL 143 HB 0.01 0.17 0.19 -0.04 2.12 2.46 2fjcC1 VAL 143 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 2fjcC1 VAL 143 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 2fjcC1 LEU 144 H 0.02 0.55 -0.11 -0.55 8.37 8.29 2fjcC1 LEU 144 HA 0.01 0.00 0.39 -0.75 4.35 4.00 2fjcC1 LEU 144 HB2 0.03 0.13 0.23 -0.04 1.64 1.99 2fjcC1 LEU 144 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.50 2fjcC1 LEU 144 HG 0.01 0.11 0.03 -0.04 1.64 1.75 2fjcC1 LEU 144 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 2fjcC1 LEU 144 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2fjcC1 ALA 145 H 0.02 0.74 -0.06 -0.55 8.40 8.56 2fjcC1 ALA 145 HA 0.01 -0.04 0.40 -0.75 4.34 3.95 2fjcC1 ALA 145 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 2fjcC1 ALA 146 H 0.01 0.68 -0.20 -0.55 8.40 8.34 2fjcC1 ALA 146 HA 0.00 -0.04 0.36 -0.75 4.34 3.90 2fjcC1 ALA 146 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2fjcC1 GLU 147 H 0.00 0.67 -0.04 -0.55 8.60 8.69 2fjcC1 GLU 147 HA 0.00 0.04 0.47 -0.75 4.29 4.04 2fjcC1 GLU 147 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 2fjcC1 GLU 147 HB3 0.00 -0.06 0.10 -0.04 1.99 1.98 2fjcC1 GLU 147 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 2fjcC1 GLU 147 HG3 0.00 0.33 0.15 -0.04 2.34 2.78 2fjcC1 SER 148 H 0.00 0.37 -0.34 -0.55 8.46 7.95 2fjcC1 SER 148 HA 0.00 0.16 0.79 -0.75 4.49 4.68 2fjcC1 SER 148 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2fjcC1 SER 148 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2fjcC1 GLY 149 H 0.00 0.37 -0.36 -0.55 8.43 7.89 2fjcC1 GLY 149 HA2 -0.00 0.03 0.30 -0.51 4.01 3.84 2fjcC1 GLY 149 HA3 -0.00 0.08 0.50 -0.51 4.01 4.08 2fjcC1 ASP 150 H 0.00 0.42 -0.17 -0.55 8.40 8.10 2fjcC1 ASP 150 HA 0.00 0.11 0.56 -0.75 4.63 4.55 2fjcC1 ASP 150 HB2 0.00 0.11 0.05 -0.04 2.71 2.83 2fjcC1 ASP 150 HB3 0.01 -0.05 0.22 -0.04 2.70 2.83 2fjcC1 ALA 151 H -0.00 0.58 0.04 -0.55 8.40 8.46 2fjcC1 ALA 151 HA -0.01 0.07 0.28 -0.75 4.34 3.93 2fjcC1 ALA 151 HB3 -0.01 0.03 0.07 -0.04 1.41 1.47 2fjcC1 VAL 152 H -0.00 0.16 -0.10 -0.55 8.24 7.74 2fjcC1 VAL 152 HA -0.01 0.08 0.39 -0.75 4.13 3.84 2fjcC1 VAL 152 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 2fjcC1 VAL 152 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 2fjcC1 VAL 152 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2fjcC1 THR 153 H 0.00 0.14 -0.20 -0.55 8.28 7.67 2fjcC1 THR 153 HA 0.00 0.05 0.38 -0.75 4.39 4.06 2fjcC1 THR 153 HB 0.01 0.09 0.06 -0.04 4.32 4.45 2fjcC1 THR 153 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 2fjcC1 ASP 154 H -0.00 0.50 -0.30 -0.55 8.40 8.05 2fjcC1 ASP 154 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 2fjcC1 ASP 154 HB2 -0.00 0.10 -0.08 -0.04 2.71 2.68 2fjcC1 ASP 154 HB3 -0.01 0.17 0.14 -0.04 2.70 2.96 2fjcC1 GLY 155 H -0.02 0.65 -0.06 -0.55 8.43 8.46 2fjcC1 GLY 155 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 2fjcC1 GLY 155 HA3 -0.03 0.06 0.30 -0.51 4.01 3.84 2fjcC1 ILE 156 H -0.03 0.56 -0.15 -0.55 8.25 8.08 2fjcC1 ILE 156 HA -0.06 0.01 0.41 -0.75 4.18 3.79 2fjcC1 ILE 156 HB -0.03 0.07 0.17 -0.04 1.89 2.07 2fjcC1 ILE 156 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.38 2fjcC1 ILE 156 HG13 -0.02 0.15 0.06 -0.04 1.21 1.35 2fjcC1 ILE 156 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2fjcC1 ILE 156 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2fjcC1 ILE 157 H -0.05 0.70 -0.03 -0.55 8.25 8.33 2fjcC1 ILE 157 HA -0.25 -0.00 0.41 -0.75 4.18 3.59 2fjcC1 ILE 157 HB -0.02 0.14 0.13 -0.04 1.89 2.11 2fjcC1 ILE 157 HG12 0.14 -0.02 -0.02 -0.04 1.49 1.55 2fjcC1 ILE 157 HG13 -0.03 -0.05 0.04 -0.04 1.21 1.13 2fjcC1 ILE 157 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2fjcC1 ILE 157 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.88 2fjcC1 THR 158 H -0.06 0.73 -0.08 -0.55 8.28 8.32 2fjcC1 THR 158 HA -0.07 -0.02 0.39 -0.75 4.39 3.93 2fjcC1 THR 158 HB -0.05 0.08 0.11 -0.04 4.32 4.43 2fjcC1 THR 158 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 2fjcC1 ASP 159 H -0.09 0.63 -0.20 -0.55 8.40 8.19 2fjcC1 ASP 159 HA -0.07 -0.01 0.44 -0.75 4.63 4.24 2fjcC1 ASP 159 HB2 -0.09 0.19 0.20 -0.04 2.71 2.97 2fjcC1 ASP 159 HB3 -0.07 -0.07 0.01 -0.04 2.70 2.52 2fjcC1 ILE 160 H -0.19 0.47 -0.15 -0.55 8.25 7.82 2fjcC1 ILE 160 HA -0.20 -0.00 0.46 -0.75 4.18 3.68 2fjcC1 ILE 160 HB -0.56 0.16 0.20 -0.04 1.89 1.65 2fjcC1 ILE 160 HG12 -0.21 -0.07 0.05 -0.04 1.49 1.23 2fjcC1 ILE 160 HG13 -0.20 0.13 0.11 -0.04 1.21 1.21 2fjcC1 ILE 160 HG23 -0.69 -0.02 -0.10 -0.04 0.93 0.07 2fjcC1 ILE 160 HD13 -0.29 -0.02 -0.02 -0.04 0.88 0.51 2fjcC1 LEU 161 H -0.22 0.70 -0.08 -0.55 8.37 8.22 2fjcC1 LEU 161 HA -0.13 -0.03 0.40 -0.75 4.35 3.84 2fjcC1 LEU 161 HB2 -0.11 0.15 0.19 -0.04 1.64 1.83 2fjcC1 LEU 161 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 2fjcC1 LEU 161 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 2fjcC1 LEU 161 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 2fjcC1 LEU 161 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2fjcC1 ARG 162 H -0.10 0.57 -0.25 -0.55 8.46 8.13 2fjcC1 ARG 162 HA -0.05 -0.00 0.42 -0.75 4.34 3.96 2fjcC1 ARG 162 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 2fjcC1 ARG 162 HB3 -0.06 0.16 0.18 -0.04 1.80 2.04 2fjcC1 ARG 162 HG2 -0.04 -0.05 -0.15 -0.04 1.67 1.40 2fjcC1 ARG 162 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.59 2fjcC1 ARG 162 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2fjcC1 ARG 162 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2fjcC1 THR 163 H -0.10 0.47 -0.05 -0.55 8.28 8.06 2fjcC1 THR 163 HA -0.04 0.01 0.44 -0.75 4.39 4.05 2fjcC1 THR 163 HB -0.06 -0.06 0.09 -0.04 4.32 4.25 2fjcC1 THR 163 HG23 -0.06 0.07 0.08 -0.04 1.22 1.28 2fjcC1 LEU 164 H -0.15 0.56 -0.23 -0.55 8.37 8.01 2fjcC1 LEU 164 HA -0.35 -0.01 0.45 -0.75 4.35 3.68 2fjcC1 LEU 164 HB2 -0.11 0.14 0.18 -0.04 1.64 1.81 2fjcC1 LEU 164 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 2fjcC1 LEU 164 HG -0.23 0.07 -0.00 -0.04 1.64 1.44 2fjcC1 LEU 164 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.89 2fjcC1 LEU 164 HD23 -0.50 -0.02 0.03 -0.04 0.89 0.36 2fjcC1 GLY 165 H -0.05 0.67 -0.08 -0.55 8.43 8.43 2fjcC1 GLY 165 HA2 0.04 -0.02 0.38 -0.51 4.01 3.91 2fjcC1 GLY 165 HA3 0.01 0.10 0.33 -0.51 4.01 3.93 2fjcC1 LYS 166 H 0.03 0.49 -0.20 -0.55 8.42 8.19 2fjcC1 LYS 166 HA 0.26 0.02 0.45 -0.75 4.32 4.29 2fjcC1 LYS 166 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2fjcC1 LYS 166 HB3 0.07 0.12 0.16 -0.04 1.79 2.10 2fjcC1 LYS 166 HG2 0.21 -0.03 -0.13 -0.04 1.46 1.48 2fjcC1 LYS 166 HG3 0.25 -0.03 0.04 -0.04 1.46 1.67 2fjcC1 LYS 166 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 2fjcC1 LYS 166 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 2fjcC1 LYS 166 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 2fjcC1 LYS 166 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.01 2fjcC1 ALA 167 H 0.02 0.55 -0.12 -0.55 8.40 8.31 2fjcC1 ALA 167 HA 0.16 -0.02 0.42 -0.75 4.34 4.15 2fjcC1 ALA 167 HB3 -0.08 0.02 0.11 -0.04 1.41 1.41 2fjcC1 ILE 168 H 0.08 0.79 -0.06 -0.55 8.25 8.51 2fjcC1 ILE 168 HA 0.16 -0.02 0.43 -0.75 4.18 3.98 2fjcC1 ILE 168 HB 0.11 0.11 0.13 -0.04 1.89 2.20 2fjcC1 ILE 168 HG12 0.19 -0.03 -0.00 -0.04 1.49 1.61 2fjcC1 ILE 168 HG13 0.10 0.11 0.03 -0.04 1.21 1.42 2fjcC1 ILE 168 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.86 2fjcC1 ILE 168 HD13 0.09 -0.00 -0.27 -0.04 0.88 0.65 2fjcC1 TRP 169 H 0.29 0.58 -0.19 -0.55 7.97 8.11 2fjcC1 TRP 169 HA 0.02 0.00 0.43 -0.75 4.62 4.32 2fjcC1 TRP 169 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 2fjcC1 TRP 169 HB3 0.01 0.16 0.22 -0.04 3.23 3.58 2fjcC1 TRP 169 HD1 0.01 -0.02 0.03 -0.04 7.22 7.20 2fjcC1 TRP 169 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 2fjcC1 TRP 169 HE3 0.01 0.12 0.07 -0.04 7.59 7.76 2fjcC1 TRP 169 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.37 2fjcC1 TRP 169 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 2fjcC1 TRP 169 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2fjcC1 MET 170 H 0.03 0.61 -0.07 -0.55 8.47 8.49 2fjcC1 MET 170 HA -1.00 0.01 0.44 -0.75 4.52 3.23 2fjcC1 MET 170 HB2 -0.03 0.09 0.18 -0.04 2.15 2.34 2fjcC1 MET 170 HB3 -0.19 -0.06 0.01 -0.04 2.03 1.74 2fjcC1 MET 170 HG2 -0.81 -0.05 0.03 -0.04 2.63 1.77 2fjcC1 MET 170 HG3 0.07 0.18 0.07 -0.04 2.56 2.83 2fjcC1 MET 170 HE3 0.15 -0.01 -0.07 -0.04 2.10 2.14 2fjcC1 LEU 171 H -0.01 0.73 -0.09 -0.55 8.37 8.45 2fjcC1 LEU 171 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 2fjcC1 LEU 171 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 2fjcC1 LEU 171 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 2fjcC1 LEU 171 HG 0.18 0.12 0.06 -0.04 1.64 1.95 2fjcC1 LEU 171 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 2fjcC1 LEU 171 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.91 2fjcC1 GLY 172 H -0.06 0.60 -0.22 -0.55 8.43 8.20 2fjcC1 GLY 172 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 2fjcC1 GLY 172 HA3 -0.02 0.08 0.32 -0.51 4.01 3.87 2fjcC1 ALA 173 H -0.33 0.51 -0.19 -0.55 8.40 7.85 2fjcC1 ALA 173 HA -0.12 0.01 0.45 -0.75 4.34 3.93 2fjcC1 ALA 173 HB3 -0.44 0.01 0.11 -0.04 1.41 1.06 2fjcC1 THR 174 H -0.17 0.49 -0.11 -0.55 8.28 7.94 2fjcC1 THR 174 HA -0.10 0.09 0.55 -0.75 4.39 4.18 2fjcC1 THR 174 HB -0.09 -0.08 0.09 -0.04 4.32 4.19 2fjcC1 THR 174 HG23 -0.14 0.04 0.07 -0.04 1.22 1.15 2fjcC1 LEU 175 H -0.08 0.44 -0.24 -0.55 8.37 7.95 2fjcC1 LEU 175 HA -0.05 0.03 0.65 -0.75 4.35 4.23 2fjcC1 LEU 175 HB2 -0.05 0.11 0.07 -0.04 1.64 1.73 2fjcC1 LEU 175 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.50 2fjcC1 LEU 175 HG -0.06 0.05 -0.05 -0.04 1.64 1.54 2fjcC1 LEU 175 HD13 -0.06 -0.04 -0.22 -0.04 0.93 0.57 2fjcC1 LEU 175 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 2fjcC1 LYS 176 H -0.05 0.28 -0.27 -0.55 8.42 7.83 2fjcC1 LYS 176 HA -0.02 -0.08 0.39 -0.75 4.32 3.86 2fjcC1 LYS 176 HB2 -0.02 0.11 0.15 -0.04 1.87 2.07 2fjcC1 LYS 176 HB3 -0.03 0.10 0.12 -0.04 1.79 1.94 2fjcC1 LYS 176 HG2 -0.01 0.04 -0.22 -0.04 1.46 1.24 2fjcC1 LYS 176 HG3 0.00 -0.07 0.03 -0.04 1.46 1.39 2fjcC1 LYS 176 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2fjcC1 LYS 176 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2fjcC1 LYS 176 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2fjcC1 LYS 176 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2fjcC1 ALA 177 H -0.01 0.08 0.11 -0.55 8.40 8.03 2fjcC1 ALA 177 HA -0.01 0.27 0.72 -0.75 4.34 4.56 2fjcC1 ALA 177 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43