============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 9.001 -21.633 -5.220 -99.200 -91.000 PHE 3 1.000 13.149 -17.982 -0.809 -99.200 -91.000 TRP 15 1.040 22.384 -14.339 8.006 -99.200 -91.000 TRP6 15 1.020 21.241 -12.366 8.365 -99.200 -91.000 TYR 35 0.840 9.975 4.117 6.919 -99.200 -91.000 TRP 37 1.040 4.780 5.273 11.467 -99.200 -91.000 TRP6 37 1.020 5.691 6.532 9.762 -99.200 -91.000 PHE 41 1.000 4.366 -1.070 17.975 -99.200 -91.000 PHE 42 1.000 10.569 -0.694 20.060 -99.200 -91.000 PHE 45 1.000 13.571 -0.495 23.837 -99.200 -91.000 HIS 63 0.900 13.093 -5.492 19.928 -99.200 -91.000 HIS 77 0.900 14.695 -24.045 10.372 -99.200 -91.000 PHE 85 1.000 10.197 -15.977 11.694 -99.200 -91.000 HIS 92 0.900 6.350 -10.154 17.281 -99.200 -91.000 HIS 97 0.900 -2.036 -5.979 22.193 -99.200 -91.000 PHE 103 1.000 5.627 -8.059 12.101 -99.200 -91.000 HIS 117 0.900 28.548 -5.258 5.783 -99.200 -91.000 PHE 118 1.000 27.270 -7.787 2.910 -99.200 -91.000 PHE 122 1.000 21.490 -5.954 -1.140 -99.200 -91.000 TRP 130 1.040 19.560 -10.984 0.830 -99.200 -91.000 TRP6 130 1.020 19.485 -11.604 3.052 -99.200 -91.000 TYR 145 0.840 -0.424 -9.701 13.776 -99.200 -91.000 HIS 146 0.900 -6.694 -14.169 16.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fdhG1 GLY 1 HA2 -0.16 -0.13 0.15 -0.51 4.01 3.37 1fdhG1 GLY 1 HA3 -0.25 -0.13 0.14 -0.51 4.01 3.26 1fdhG1 HIS 2 HA -0.76 -0.06 0.27 -0.75 4.63 3.32 1fdhG1 HIS 2 HB2 -0.02 -0.27 0.27 -0.04 3.26 3.21 1fdhG1 HIS 2 HB3 -0.09 0.63 0.88 -0.04 3.20 4.57 1fdhG1 HIS 2 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 1fdhG1 HIS 2 HE1 -0.03 -0.06 -0.14 -0.04 7.75 7.48 1fdhG1 PHE 3 H 0.23 0.13 0.12 -0.55 8.34 8.27 1fdhG1 PHE 3 HA 0.00 0.31 1.08 -0.75 4.62 5.25 1fdhG1 PHE 3 HB2 -0.10 -0.07 -0.10 -0.04 3.15 2.84 1fdhG1 PHE 3 HB3 -0.07 -0.06 0.07 -0.04 3.06 2.95 1fdhG1 PHE 3 HD2 -0.08 -0.02 0.02 -0.04 7.28 7.16 1fdhG1 PHE 3 HE2 -0.08 0.11 -0.06 -0.04 7.38 7.31 1fdhG1 PHE 3 HZ -0.07 0.01 -0.05 -0.04 7.32 7.16 1fdhG1 THR 4 H 0.07 0.20 0.21 -0.55 8.28 8.20 1fdhG1 THR 4 HA -0.03 0.11 0.49 -0.75 4.39 4.20 1fdhG1 THR 4 HB -0.00 -0.01 0.14 -0.04 4.32 4.41 1fdhG1 THR 4 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 1fdhG1 GLU 5 H -0.03 0.21 0.22 -0.55 8.60 8.46 1fdhG1 GLU 5 HA -0.06 0.14 0.37 -0.75 4.29 3.99 1fdhG1 GLU 5 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 1fdhG1 GLU 5 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 1fdhG1 GLU 5 HG2 -0.04 0.01 0.09 -0.04 2.34 2.37 1fdhG1 GLU 5 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 1fdhG1 GLU 6 H -0.02 0.07 -0.26 -0.55 8.60 7.84 1fdhG1 GLU 6 HA -0.02 0.12 0.40 -0.75 4.29 4.03 1fdhG1 GLU 6 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1fdhG1 GLU 6 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.92 1fdhG1 GLU 6 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1fdhG1 GLU 6 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1fdhG1 ASP 7 H -0.01 0.18 -0.60 -0.55 8.40 7.42 1fdhG1 ASP 7 HA -0.02 0.07 0.47 -0.75 4.63 4.40 1fdhG1 ASP 7 HB2 0.07 0.33 0.24 -0.04 2.71 3.31 1fdhG1 ASP 7 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 1fdhG1 LYS 8 H -0.10 0.45 0.00 -0.55 8.42 8.22 1fdhG1 LYS 8 HA -0.35 -0.03 0.24 -0.75 4.32 3.43 1fdhG1 LYS 8 HB2 -0.39 0.03 0.06 -0.04 1.87 1.52 1fdhG1 LYS 8 HB3 -0.17 0.02 0.02 -0.04 1.79 1.62 1fdhG1 LYS 8 HG2 -0.18 0.01 -0.36 -0.04 1.46 0.89 1fdhG1 LYS 8 HG3 -0.32 0.01 0.07 -0.04 1.46 1.18 1fdhG1 LYS 8 HD2 -0.22 -0.00 -0.02 -0.04 1.69 1.40 1fdhG1 LYS 8 HD3 -0.14 -0.02 -0.05 -0.04 1.68 1.43 1fdhG1 LYS 8 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.77 1fdhG1 LYS 8 HE3 -0.19 0.06 0.01 -0.04 2.99 2.83 1fdhG1 ALA 9 H -0.09 0.34 -0.60 -0.55 8.40 7.51 1fdhG1 ALA 9 HA -0.07 0.06 0.45 -0.75 4.34 4.03 1fdhG1 ALA 9 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 1fdhG1 THR 10 H -0.07 0.41 -0.13 -0.55 8.28 7.95 1fdhG1 THR 10 HA 0.01 0.00 0.51 -0.75 4.39 4.16 1fdhG1 THR 10 HB -0.06 0.52 0.47 -0.04 4.32 5.20 1fdhG1 THR 10 HG23 0.04 -0.05 -0.12 -0.04 1.22 1.05 1fdhG1 ILE 11 H -0.25 0.27 -0.12 -0.55 8.25 7.61 1fdhG1 ILE 11 HA 0.02 0.08 0.50 -0.75 4.18 4.03 1fdhG1 ILE 11 HB -2.18 0.00 0.01 -0.04 1.89 -0.31 1fdhG1 ILE 11 HG12 -0.60 -0.04 -0.05 -0.04 1.49 0.76 1fdhG1 ILE 11 HG13 -0.48 0.13 -0.43 -0.04 1.21 0.39 1fdhG1 ILE 11 HG23 -0.71 0.04 -0.15 -0.04 0.93 0.06 1fdhG1 ILE 11 HD13 -0.80 0.01 -0.06 -0.04 0.88 -0.01 1fdhG1 THR 12 H -0.13 0.22 -0.54 -0.55 8.28 7.29 1fdhG1 THR 12 HA 0.00 0.08 0.51 -0.75 4.39 4.24 1fdhG1 THR 12 HB -0.08 0.23 0.24 -0.04 4.32 4.67 1fdhG1 THR 12 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.01 1fdhG1 SER 13 H 0.07 0.36 -0.14 -0.55 8.46 8.20 1fdhG1 SER 13 HA 0.10 0.15 0.74 -0.75 4.49 4.72 1fdhG1 SER 13 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 1fdhG1 SER 13 HB3 0.04 0.08 0.09 -0.04 3.93 4.10 1fdhG1 LEU 14 H 0.20 0.29 -0.13 -0.55 8.37 8.19 1fdhG1 LEU 14 HA -0.14 0.07 0.42 -0.75 4.35 3.94 1fdhG1 LEU 14 HB2 0.21 0.17 0.17 -0.04 1.64 2.16 1fdhG1 LEU 14 HB3 0.52 0.02 0.07 -0.04 1.64 2.21 1fdhG1 LEU 14 HG -0.08 0.00 -0.02 -0.04 1.64 1.49 1fdhG1 LEU 14 HD13 -0.32 -0.00 -0.10 -0.04 0.93 0.47 1fdhG1 LEU 14 HD23 -1.65 -0.01 0.02 -0.04 0.89 -0.78 1fdhG1 TRP 15 H 0.52 0.28 -0.39 -0.55 7.97 7.83 1fdhG1 TRP 15 HA 0.19 0.04 0.47 -0.75 4.62 4.57 1fdhG1 TRP 15 HB2 0.42 0.17 0.14 -0.04 3.23 3.92 1fdhG1 TRP 15 HB3 0.14 0.14 0.01 -0.04 3.23 3.47 1fdhG1 TRP 15 HD1 0.07 0.04 -0.11 -0.04 7.22 7.18 1fdhG1 TRP 15 HE1 0.07 -0.06 0.05 -0.04 10.20 10.21 1fdhG1 TRP 15 HE3 0.36 0.01 -0.03 -0.04 7.59 7.89 1fdhG1 TRP 15 HZ2 0.08 0.03 0.05 -0.04 7.44 7.56 1fdhG1 TRP 15 HZ3 0.02 -0.01 -0.06 -0.04 7.13 7.04 1fdhG1 TRP 15 HH2 0.07 -0.02 -0.04 -0.04 7.19 7.16 1fdhG1 GLY 16 H 0.21 0.22 -0.44 -0.55 8.43 7.87 1fdhG1 GLY 16 HA2 0.07 0.06 0.46 -0.51 4.01 4.10 1fdhG1 GLY 16 HA3 0.09 0.02 0.30 -0.51 4.01 3.92 1fdhG1 LYS 17 H 0.11 0.22 -0.61 -0.55 8.42 7.58 1fdhG1 LYS 17 HA 0.06 0.12 0.69 -0.75 4.32 4.44 1fdhG1 LYS 17 HB2 0.39 0.25 0.09 -0.04 1.87 2.55 1fdhG1 LYS 17 HB3 0.33 -0.09 0.06 -0.04 1.79 2.06 1fdhG1 LYS 17 HG2 0.12 -0.04 -0.05 -0.04 1.46 1.45 1fdhG1 LYS 17 HG3 0.13 0.20 0.02 -0.04 1.46 1.77 1fdhG1 LYS 17 HD2 0.41 -0.00 0.01 -0.04 1.69 2.07 1fdhG1 LYS 17 HD3 0.18 -0.05 0.01 -0.04 1.68 1.78 1fdhG1 LYS 17 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 1fdhG1 LYS 17 HE3 0.08 0.04 -0.04 -0.04 2.99 3.03 1fdhG1 VAL 18 H -0.15 0.19 -0.33 -0.55 8.24 7.40 1fdhG1 VAL 18 HA -0.34 0.06 0.54 -0.75 4.13 3.64 1fdhG1 VAL 18 HB -1.01 0.17 0.10 -0.04 2.12 1.34 1fdhG1 VAL 18 HG13 -0.71 -0.06 -0.38 -0.04 0.97 -0.21 1fdhG1 VAL 18 HG23 -0.12 0.04 -0.03 -0.04 0.95 0.80 1fdhG1 ASN 19 H -0.33 0.21 0.10 -0.55 8.53 7.96 1fdhG1 ASN 19 HA -0.16 0.12 0.59 -0.75 4.76 4.55 1fdhG1 ASN 19 HB2 -0.11 0.14 0.06 -0.04 2.88 2.93 1fdhG1 ASN 19 HB3 -0.15 0.01 0.19 -0.04 2.79 2.79 1fdhG1 ASN 19 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 1fdhG1 ASN 19 HD22 -0.06 0.09 0.03 -0.04 7.74 7.75 1fdhG1 VAL 20 H -0.22 0.35 0.05 -0.55 8.24 7.86 1fdhG1 VAL 20 HA -0.26 0.08 0.29 -0.75 4.13 3.48 1fdhG1 VAL 20 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 1fdhG1 VAL 20 HG13 0.05 -0.00 -0.27 -0.04 0.97 0.71 1fdhG1 VAL 20 HG23 -0.23 0.06 0.00 -0.04 0.95 0.75 1fdhG1 GLU 21 H -0.07 0.15 -0.07 -0.55 8.60 8.05 1fdhG1 GLU 21 HA -0.03 0.08 0.38 -0.75 4.29 3.97 1fdhG1 GLU 21 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1fdhG1 GLU 21 HB3 -0.03 0.07 -0.06 -0.04 1.99 1.92 1fdhG1 GLU 21 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1fdhG1 GLU 21 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1fdhG1 ASP 22 H -0.09 0.12 -0.27 -0.55 8.40 7.61 1fdhG1 ASP 22 HA -0.05 0.18 0.73 -0.75 4.63 4.73 1fdhG1 ASP 22 HB2 -0.06 0.04 0.07 -0.04 2.71 2.72 1fdhG1 ASP 22 HB3 -0.08 -0.04 0.07 -0.04 2.70 2.61 1fdhG1 ALA 23 H -0.13 0.39 -0.12 -0.55 8.40 7.99 1fdhG1 ALA 23 HA -0.12 0.14 0.59 -0.75 4.34 4.20 1fdhG1 ALA 23 HB3 -0.21 0.02 0.02 -0.04 1.41 1.20 1fdhG1 GLY 24 H -0.06 0.40 -0.19 -0.55 8.43 8.04 1fdhG1 GLY 24 HA2 0.00 0.06 0.54 -0.51 4.01 4.10 1fdhG1 GLY 24 HA3 -0.00 0.17 0.11 -0.51 4.01 3.78 1fdhG1 GLY 25 H -0.03 0.29 -0.18 -0.55 8.43 7.96 1fdhG1 GLY 25 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 1fdhG1 GLY 25 HA3 -0.02 0.12 0.32 -0.51 4.01 3.91 1fdhG1 GLU 26 H -0.04 0.09 -0.74 -0.55 8.60 7.37 1fdhG1 GLU 26 HA -0.03 0.16 0.52 -0.75 4.29 4.19 1fdhG1 GLU 26 HB2 -0.06 0.08 0.11 -0.04 2.09 2.18 1fdhG1 GLU 26 HB3 -0.05 -0.01 -0.14 -0.04 1.99 1.75 1fdhG1 GLU 26 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.28 1fdhG1 GLU 26 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 1fdhG1 THR 27 H -0.02 0.38 -0.10 -0.55 8.28 8.00 1fdhG1 THR 27 HA -0.01 0.08 0.48 -0.75 4.39 4.18 1fdhG1 THR 27 HB 0.02 -0.01 -0.04 -0.04 4.32 4.25 1fdhG1 THR 27 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 1fdhG1 LEU 28 H -0.00 0.47 -0.11 -0.55 8.37 8.19 1fdhG1 LEU 28 HA 0.03 0.03 0.39 -0.75 4.35 4.05 1fdhG1 LEU 28 HB2 0.00 0.04 0.13 -0.04 1.64 1.76 1fdhG1 LEU 28 HB3 -0.00 0.12 0.05 -0.04 1.64 1.77 1fdhG1 LEU 28 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 1fdhG1 LEU 28 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1fdhG1 LEU 28 HD23 0.10 0.05 -0.16 -0.04 0.89 0.83 1fdhG1 GLY 29 H -0.01 0.23 -0.58 -0.55 8.43 7.52 1fdhG1 GLY 29 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 1fdhG1 GLY 29 HA3 -0.02 0.19 0.22 -0.51 4.01 3.89 1fdhG1 ARG 30 H -0.02 0.45 -0.29 -0.55 8.46 8.05 1fdhG1 ARG 30 HA -0.04 0.05 0.50 -0.75 4.34 4.10 1fdhG1 ARG 30 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 1fdhG1 ARG 30 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.69 1fdhG1 ARG 30 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.55 1fdhG1 ARG 30 HG3 -0.03 0.05 0.03 -0.04 1.67 1.67 1fdhG1 ARG 30 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 1fdhG1 ARG 30 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1fdhG1 LEU 31 H 0.00 0.38 -0.45 -0.55 8.37 7.76 1fdhG1 LEU 31 HA 0.08 0.02 0.44 -0.75 4.35 4.15 1fdhG1 LEU 31 HB2 0.06 -0.01 0.05 -0.04 1.64 1.71 1fdhG1 LEU 31 HB3 0.04 0.11 0.18 -0.04 1.64 1.92 1fdhG1 LEU 31 HG 0.04 -0.02 -0.31 -0.04 1.64 1.31 1fdhG1 LEU 31 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1fdhG1 LEU 31 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1fdhG1 LEU 32 H -0.01 0.51 -0.21 -0.55 8.37 8.12 1fdhG1 LEU 32 HA -0.02 -0.05 0.19 -0.75 4.35 3.72 1fdhG1 LEU 32 HB2 -0.03 0.18 0.09 -0.04 1.64 1.85 1fdhG1 LEU 32 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 1fdhG1 LEU 32 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 1fdhG1 LEU 32 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 1fdhG1 LEU 32 HD23 -0.19 0.04 -0.06 -0.04 0.89 0.64 1fdhG1 VAL 33 H -0.06 0.16 -0.61 -0.55 8.24 7.19 1fdhG1 VAL 33 HA -0.05 0.16 0.71 -0.75 4.13 4.19 1fdhG1 VAL 33 HB -0.06 0.04 0.09 -0.04 2.12 2.14 1fdhG1 VAL 33 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 1fdhG1 VAL 33 HG23 -0.03 0.06 -0.01 -0.04 0.95 0.93 1fdhG1 VAL 34 H -0.17 0.50 -0.08 -0.55 8.24 7.94 1fdhG1 VAL 34 HA -0.25 0.08 0.65 -0.75 4.13 3.85 1fdhG1 VAL 34 HB -0.48 0.10 0.18 -0.04 2.12 1.87 1fdhG1 VAL 34 HG13 -1.04 -0.03 -0.06 -0.04 0.97 -0.20 1fdhG1 VAL 34 HG23 -0.17 -0.01 0.05 -0.04 0.95 0.79 1fdhG1 TYR 35 H -0.27 0.49 -0.17 -0.55 8.29 7.79 1fdhG1 TYR 35 HA -0.99 0.14 0.75 -0.75 4.56 3.71 1fdhG1 TYR 35 HB2 -0.57 0.08 0.16 -0.04 3.06 2.69 1fdhG1 TYR 35 HB3 -1.54 -0.08 0.13 -0.04 2.98 1.45 1fdhG1 TYR 35 HD2 -0.16 0.01 0.01 -0.04 7.15 6.97 1fdhG1 TYR 35 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1fdhG1 PRO 36 HA -0.08 0.35 0.35 -0.51 4.44 4.56 1fdhG1 PRO 36 HB2 0.10 -0.04 0.00 -0.04 2.28 2.31 1fdhG1 PRO 36 HB3 0.02 0.12 0.12 -0.04 2.02 2.24 1fdhG1 PRO 36 HG2 0.31 -0.03 -0.08 -0.04 2.03 2.18 1fdhG1 PRO 36 HG3 0.10 0.06 -0.02 -0.04 2.03 2.13 1fdhG1 PRO 36 HD2 -0.07 0.11 -0.06 -0.04 3.68 3.62 1fdhG1 PRO 36 HD3 -0.11 0.29 -0.62 -0.04 3.65 3.17 1fdhG1 TRP 37 H -0.31 0.24 -0.56 -0.55 7.97 6.79 1fdhG1 TRP 37 HA 0.00 0.13 0.67 -0.75 4.62 4.66 1fdhG1 TRP 37 HB2 -0.01 0.01 0.14 -0.04 3.23 3.33 1fdhG1 TRP 37 HB3 0.02 0.01 0.01 -0.04 3.23 3.24 1fdhG1 TRP 37 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.05 1fdhG1 TRP 37 HE1 -0.01 -0.03 -0.05 -0.04 10.20 10.07 1fdhG1 TRP 37 HE3 0.06 -0.02 -0.11 -0.04 7.59 7.48 1fdhG1 TRP 37 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 1fdhG1 TRP 37 HZ3 0.11 0.07 0.01 -0.04 7.13 7.28 1fdhG1 TRP 37 HH2 0.27 0.02 0.02 -0.04 7.19 7.46 1fdhG1 THR 38 H -0.18 0.45 -0.08 -0.55 8.28 7.92 1fdhG1 THR 38 HA 0.15 0.07 0.51 -0.75 4.39 4.35 1fdhG1 THR 38 HB 0.14 -0.04 -0.06 -0.04 4.32 4.32 1fdhG1 THR 38 HG23 -0.19 -0.02 -0.02 -0.04 1.22 0.94 1fdhG1 GLN 39 H 0.04 0.17 -0.42 -0.55 8.47 7.71 1fdhG1 GLN 39 HA 0.17 0.02 0.30 -0.75 4.36 4.09 1fdhG1 GLN 39 HB2 0.06 0.55 0.24 -0.04 2.15 2.95 1fdhG1 GLN 39 HB3 0.06 -0.05 -0.00 -0.04 2.02 1.99 1fdhG1 GLN 39 HG2 0.06 -0.08 -0.01 -0.04 2.40 2.33 1fdhG1 GLN 39 HG3 0.07 -0.07 0.06 -0.04 2.39 2.42 1fdhG1 GLN 39 HE21 0.02 -0.04 0.11 -0.04 6.97 7.01 1fdhG1 GLN 39 HE22 0.02 -0.01 0.17 -0.04 7.69 7.83 1fdhG1 ARG 40 H 0.00 0.09 -0.81 -0.55 8.46 7.20 1fdhG1 ARG 40 HA -0.12 -0.05 0.18 -0.75 4.34 3.61 1fdhG1 ARG 40 HB2 -0.20 0.23 0.10 -0.04 1.90 1.99 1fdhG1 ARG 40 HB3 -0.82 -0.02 -0.03 -0.04 1.80 0.90 1fdhG1 ARG 40 HG2 -0.70 0.03 -0.27 -0.04 1.67 0.68 1fdhG1 ARG 40 HG3 -0.27 -0.06 0.06 -0.04 1.67 1.35 1fdhG1 ARG 40 HD2 -0.25 0.03 0.06 -0.04 3.22 3.01 1fdhG1 ARG 40 HD3 -0.84 -0.00 0.00 -0.04 3.22 2.34 1fdhG1 PHE 41 H -0.16 0.43 -0.25 -0.55 8.34 7.81 1fdhG1 PHE 41 HA -0.27 0.18 0.84 -0.75 4.62 4.61 1fdhG1 PHE 41 HB2 -1.16 0.01 0.04 -0.04 3.15 1.99 1fdhG1 PHE 41 HB3 -0.58 -0.00 0.18 -0.04 3.06 2.61 1fdhG1 PHE 41 HD2 -0.12 0.11 0.02 -0.04 7.28 7.25 1fdhG1 PHE 41 HE2 0.02 0.16 0.05 -0.04 7.38 7.57 1fdhG1 PHE 41 HZ 0.02 -0.23 0.15 -0.04 7.32 7.21 1fdhG1 PHE 42 H -0.07 0.76 -0.03 -0.55 8.34 8.45 1fdhG1 PHE 42 HA -0.24 0.20 0.88 -0.75 4.62 4.71 1fdhG1 PHE 42 HB2 -0.31 0.07 0.15 -0.04 3.15 3.02 1fdhG1 PHE 42 HB3 -1.32 -0.15 0.25 -0.04 3.06 1.80 1fdhG1 PHE 42 HD2 -0.73 0.05 -0.03 -0.04 7.28 6.53 1fdhG1 PHE 42 HE2 -0.17 -0.00 -0.08 -0.04 7.38 7.08 1fdhG1 PHE 42 HZ 0.13 -0.02 -0.08 -0.04 7.32 7.31 1fdhG1 ASP 43 H 0.00 0.31 -0.06 -0.55 8.40 8.10 1fdhG1 ASP 43 HA 0.10 0.16 0.65 -0.75 4.63 4.79 1fdhG1 ASP 43 HB2 0.05 0.00 0.18 -0.04 2.71 2.90 1fdhG1 ASP 43 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 1fdhG1 SER 44 H 0.16 0.06 -0.61 -0.55 8.46 7.52 1fdhG1 SER 44 HA 0.13 0.12 0.56 -0.75 4.49 4.54 1fdhG1 SER 44 HB2 0.10 0.03 -0.03 -0.04 3.95 4.02 1fdhG1 SER 44 HB3 0.26 0.03 -0.00 -0.04 3.93 4.18 1fdhG1 PHE 45 H 0.37 -0.05 -0.26 -0.55 8.34 7.83 1fdhG1 PHE 45 HA 0.05 0.27 0.96 -0.75 4.62 5.15 1fdhG1 PHE 45 HB2 0.09 0.45 0.15 -0.04 3.15 3.80 1fdhG1 PHE 45 HB3 0.03 -0.11 0.02 -0.04 3.06 2.96 1fdhG1 PHE 45 HD2 0.01 -0.11 -0.22 -0.04 7.28 6.92 1fdhG1 PHE 45 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 1fdhG1 PHE 45 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1fdhG1 GLY 46 H 0.16 0.12 -0.30 -0.55 8.43 7.86 1fdhG1 GLY 46 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 1fdhG1 GLY 46 HA3 0.07 0.12 0.74 -0.51 4.01 4.43 1fdhG1 ASN 47 H 0.04 0.15 0.14 -0.55 8.53 8.32 1fdhG1 ASN 47 HA 0.04 0.01 0.48 -0.75 4.76 4.53 1fdhG1 ASN 47 HB2 0.02 0.03 0.18 -0.04 2.88 3.08 1fdhG1 ASN 47 HB3 0.02 0.06 0.18 -0.04 2.79 3.01 1fdhG1 ASN 47 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1fdhG1 ASN 47 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1fdhG1 LEU 48 H 0.05 0.19 0.23 -0.55 8.37 8.29 1fdhG1 LEU 48 HA 0.04 0.18 0.72 -0.75 4.35 4.53 1fdhG1 LEU 48 HB2 0.06 0.04 0.03 -0.04 1.64 1.74 1fdhG1 LEU 48 HB3 0.05 0.00 0.13 -0.04 1.64 1.78 1fdhG1 LEU 48 HG 0.13 0.05 -0.29 -0.04 1.64 1.49 1fdhG1 LEU 48 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1fdhG1 LEU 48 HD23 0.08 0.04 -0.06 -0.04 0.89 0.91 1fdhG1 SER 49 H 0.03 -0.01 -0.09 -0.55 8.46 7.83 1fdhG1 SER 49 HA 0.02 0.43 1.36 -0.75 4.49 5.55 1fdhG1 SER 49 HB2 0.02 0.03 -0.04 -0.04 3.95 3.92 1fdhG1 SER 49 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1fdhG1 SER 50 H 0.01 0.28 0.06 -0.55 8.46 8.27 1fdhG1 SER 50 HA 0.00 0.22 0.68 -0.75 4.49 4.64 1fdhG1 SER 50 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 1fdhG1 SER 50 HB3 0.01 0.17 -0.06 -0.04 3.93 4.01 1fdhG1 ALA 51 H -0.01 0.24 0.15 -0.55 8.40 8.24 1fdhG1 ALA 51 HA -0.01 0.17 0.36 -0.75 4.34 4.10 1fdhG1 ALA 51 HB3 -0.02 0.04 0.07 -0.04 1.41 1.47 1fdhG1 SER 52 H -0.00 0.02 -0.32 -0.55 8.46 7.61 1fdhG1 SER 52 HA -0.01 0.19 0.53 -0.75 4.49 4.45 1fdhG1 SER 52 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 1fdhG1 SER 52 HB3 -0.00 0.07 -0.13 -0.04 3.93 3.82 1fdhG1 ALA 53 H 0.00 0.09 -0.20 -0.55 8.40 7.74 1fdhG1 ALA 53 HA 0.00 0.12 0.41 -0.75 4.34 4.12 1fdhG1 ALA 53 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 1fdhG1 ILE 54 H 0.00 0.23 -0.33 -0.55 8.25 7.60 1fdhG1 ILE 54 HA 0.02 0.19 0.65 -0.75 4.18 4.29 1fdhG1 ILE 54 HB -0.00 0.02 -0.02 -0.04 1.89 1.85 1fdhG1 ILE 54 HG12 -0.01 -0.05 0.14 -0.04 1.49 1.53 1fdhG1 ILE 54 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.13 1fdhG1 ILE 54 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 1fdhG1 ILE 54 HD13 -0.02 0.05 -0.04 -0.04 0.88 0.83 1fdhG1 MET 55 H -0.01 0.36 -0.08 -0.55 8.47 8.19 1fdhG1 MET 55 HA -0.02 0.08 0.43 -0.75 4.52 4.26 1fdhG1 MET 55 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 1fdhG1 MET 55 HB3 -0.02 -0.02 0.07 -0.04 2.03 2.01 1fdhG1 MET 55 HG2 -0.02 0.31 0.16 -0.04 2.63 3.04 1fdhG1 MET 55 HG3 -0.02 -0.07 0.00 -0.04 2.56 2.43 1fdhG1 MET 55 HE3 -0.02 0.02 0.05 -0.04 2.10 2.10 1fdhG1 GLY 56 H -0.01 0.05 -0.76 -0.55 8.43 7.16 1fdhG1 GLY 56 HA2 -0.02 0.15 0.72 -0.51 4.01 4.36 1fdhG1 GLY 56 HA3 -0.01 0.01 0.21 -0.51 4.01 3.72 1fdhG1 ASN 57 H -0.00 0.17 -0.22 -0.55 8.53 7.93 1fdhG1 ASN 57 HA -0.01 0.07 0.56 -0.75 4.76 4.62 1fdhG1 ASN 57 HB2 0.02 0.34 0.29 -0.04 2.88 3.49 1fdhG1 ASN 57 HB3 0.02 -0.00 0.25 -0.04 2.79 3.02 1fdhG1 ASN 57 HD21 0.06 0.50 0.15 -0.04 7.03 7.70 1fdhG1 ASN 57 HD22 0.05 0.22 -0.02 -0.04 7.74 7.95 1fdhG1 PRO 58 HA -0.05 0.12 0.54 -0.51 4.44 4.55 1fdhG1 PRO 58 HB2 -0.06 0.01 0.01 -0.04 2.28 2.20 1fdhG1 PRO 58 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1fdhG1 PRO 58 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 1fdhG1 PRO 58 HG3 -0.04 0.06 0.12 -0.04 2.03 2.13 1fdhG1 PRO 58 HD2 -0.03 0.08 0.33 -0.04 3.68 4.01 1fdhG1 PRO 58 HD3 -0.03 0.34 0.35 -0.04 3.65 4.27 1fdhG1 LYS 59 H -0.16 0.22 -0.08 -0.55 8.42 7.84 1fdhG1 LYS 59 HA -0.30 0.10 0.49 -0.75 4.32 3.86 1fdhG1 LYS 59 HB2 -0.41 0.09 0.16 -0.04 1.87 1.67 1fdhG1 LYS 59 HB3 -1.62 0.04 -0.03 -0.04 1.79 0.14 1fdhG1 LYS 59 HG2 -0.85 0.01 -0.01 -0.04 1.46 0.57 1fdhG1 LYS 59 HG3 -0.37 -0.03 0.05 -0.04 1.46 1.08 1fdhG1 LYS 59 HD2 -0.18 -0.05 0.02 -0.04 1.69 1.44 1fdhG1 LYS 59 HD3 -0.20 0.09 0.02 -0.04 1.68 1.55 1fdhG1 LYS 59 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 1fdhG1 LYS 59 HE3 -0.11 -0.03 -0.01 -0.04 2.99 2.79 1fdhG1 VAL 60 H -0.09 0.12 -0.27 -0.55 8.24 7.44 1fdhG1 VAL 60 HA 0.17 0.05 0.38 -0.75 4.13 3.98 1fdhG1 VAL 60 HB 0.01 0.24 0.16 -0.04 2.12 2.49 1fdhG1 VAL 60 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1fdhG1 VAL 60 HG23 0.13 -0.01 0.01 -0.04 0.95 1.05 1fdhG1 LYS 61 H -0.03 0.49 -0.10 -0.55 8.42 8.22 1fdhG1 LYS 61 HA -0.01 -0.01 0.39 -0.75 4.32 3.93 1fdhG1 LYS 61 HB2 -0.03 0.00 0.13 -0.04 1.87 1.93 1fdhG1 LYS 61 HB3 -0.02 -0.03 -0.06 -0.04 1.79 1.64 1fdhG1 LYS 61 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.33 1fdhG1 LYS 61 HG3 -0.02 0.14 -0.04 -0.04 1.46 1.51 1fdhG1 LYS 61 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.52 1fdhG1 LYS 61 HD3 -0.03 -0.08 -0.03 -0.04 1.68 1.51 1fdhG1 LYS 61 HE2 -0.03 -0.09 -0.00 -0.04 2.99 2.83 1fdhG1 LYS 61 HE3 -0.02 0.28 0.02 -0.04 2.99 3.23 1fdhG1 ALA 62 H -0.04 0.39 -0.53 -0.55 8.40 7.68 1fdhG1 ALA 62 HA 0.00 0.04 0.54 -0.75 4.34 4.16 1fdhG1 ALA 62 HB3 -0.03 0.06 0.12 -0.04 1.41 1.52 1fdhG1 HIS 63 H 0.13 0.62 0.02 -0.55 8.41 8.64 1fdhG1 HIS 63 HA 0.09 0.02 0.52 -0.75 4.63 4.51 1fdhG1 HIS 63 HB2 0.22 0.01 0.10 -0.04 3.26 3.55 1fdhG1 HIS 63 HB3 0.21 0.14 0.13 -0.04 3.20 3.64 1fdhG1 HIS 63 HD2 0.18 -0.01 0.04 -0.04 6.97 7.13 1fdhG1 HIS 63 HE1 0.36 0.01 -0.05 -0.04 7.75 8.03 1fdhG1 GLY 64 H 0.05 0.45 -0.43 -0.55 8.43 7.95 1fdhG1 GLY 64 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 1fdhG1 GLY 64 HA3 -0.01 0.16 0.05 -0.51 4.01 3.70 1fdhG1 LYS 65 H -0.00 0.42 -0.29 -0.55 8.42 7.99 1fdhG1 LYS 65 HA 0.01 0.02 0.45 -0.75 4.32 4.05 1fdhG1 LYS 65 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1fdhG1 LYS 65 HB3 0.00 0.19 0.18 -0.04 1.79 2.12 1fdhG1 LYS 65 HG2 0.02 0.02 -0.70 -0.04 1.46 0.77 1fdhG1 LYS 65 HG3 0.01 -0.12 -0.08 -0.04 1.46 1.23 1fdhG1 LYS 65 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1fdhG1 LYS 65 HD3 0.01 0.13 0.01 -0.04 1.68 1.79 1fdhG1 LYS 65 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1fdhG1 LYS 65 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.86 1fdhG1 LYS 66 H 0.00 0.33 -0.30 -0.55 8.42 7.89 1fdhG1 LYS 66 HA 0.05 0.02 0.39 -0.75 4.32 4.02 1fdhG1 LYS 66 HB2 0.08 0.10 0.15 -0.04 1.87 2.16 1fdhG1 LYS 66 HB3 0.03 0.07 0.19 -0.04 1.79 2.04 1fdhG1 LYS 66 HG2 0.12 0.01 -0.09 -0.04 1.46 1.46 1fdhG1 LYS 66 HG3 0.08 -0.04 0.04 -0.04 1.46 1.50 1fdhG1 LYS 66 HD2 0.10 0.00 -0.00 -0.04 1.69 1.75 1fdhG1 LYS 66 HD3 0.20 0.01 -0.00 -0.04 1.68 1.85 1fdhG1 LYS 66 HE2 0.11 0.01 -0.02 -0.04 2.99 3.05 1fdhG1 LYS 66 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1fdhG1 VAL 67 H -0.15 0.69 -0.17 -0.55 8.24 8.06 1fdhG1 VAL 67 HA 0.02 0.03 0.39 -0.75 4.13 3.81 1fdhG1 VAL 67 HB -0.14 0.21 0.20 -0.04 2.12 2.35 1fdhG1 VAL 67 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.75 1fdhG1 VAL 67 HG23 -0.25 0.00 0.03 -0.04 0.95 0.68 1fdhG1 LEU 68 H 0.03 0.51 -0.13 -0.55 8.37 8.24 1fdhG1 LEU 68 HA 0.16 0.05 0.41 -0.75 4.35 4.21 1fdhG1 LEU 68 HB2 0.07 0.18 0.18 -0.04 1.64 2.03 1fdhG1 LEU 68 HB3 0.14 -0.01 -0.09 -0.04 1.64 1.64 1fdhG1 LEU 68 HG 0.10 -0.03 -0.05 -0.04 1.64 1.61 1fdhG1 LEU 68 HD13 0.42 -0.02 -0.03 -0.04 0.93 1.27 1fdhG1 LEU 68 HD23 0.20 -0.00 -0.01 -0.04 0.89 1.05 1fdhG1 THR 69 H 0.10 0.55 -0.36 -0.55 8.28 8.02 1fdhG1 THR 69 HA 0.19 -0.00 0.57 -0.75 4.39 4.40 1fdhG1 THR 69 HB 0.08 0.07 0.06 -0.04 4.32 4.49 1fdhG1 THR 69 HG23 0.08 -0.03 0.03 -0.04 1.22 1.26 1fdhG1 SER 70 H 0.10 0.43 -0.16 -0.55 8.46 8.28 1fdhG1 SER 70 HA 0.09 0.00 0.39 -0.75 4.49 4.21 1fdhG1 SER 70 HB2 0.12 -0.04 0.11 -0.04 3.95 4.10 1fdhG1 SER 70 HB3 0.12 0.24 0.28 -0.04 3.93 4.53 1fdhG1 LEU 71 H 0.15 0.27 -0.42 -0.55 8.37 7.82 1fdhG1 LEU 71 HA 0.24 0.09 0.47 -0.75 4.35 4.39 1fdhG1 LEU 71 HB2 0.10 0.02 0.01 -0.04 1.64 1.72 1fdhG1 LEU 71 HB3 0.16 0.12 0.08 -0.04 1.64 1.96 1fdhG1 LEU 71 HG -0.08 -0.06 -0.13 -0.04 1.64 1.32 1fdhG1 LEU 71 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1fdhG1 LEU 71 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 1fdhG1 GLY 72 H 0.23 0.39 -0.11 -0.55 8.43 8.39 1fdhG1 GLY 72 HA2 -0.27 0.03 0.42 -0.51 4.01 3.68 1fdhG1 GLY 72 HA3 0.46 0.04 0.35 -0.51 4.01 4.35 1fdhG1 ASP 73 H 0.09 0.54 -0.24 -0.55 8.40 8.24 1fdhG1 ASP 73 HA 0.02 0.01 0.34 -0.75 4.63 4.25 1fdhG1 ASP 73 HB2 0.01 0.26 0.07 -0.04 2.71 3.01 1fdhG1 ASP 73 HB3 0.00 -0.05 0.00 -0.04 2.70 2.61 1fdhG1 ALA 74 H -0.03 0.39 -0.59 -0.55 8.40 7.63 1fdhG1 ALA 74 HA -0.02 0.08 0.54 -0.75 4.34 4.19 1fdhG1 ALA 74 HB3 0.04 0.04 0.00 -0.04 1.41 1.46 1fdhG1 ILE 75 H -0.17 0.52 -0.17 -0.55 8.25 7.88 1fdhG1 ILE 75 HA -0.31 -0.03 0.32 -0.75 4.18 3.41 1fdhG1 ILE 75 HB -0.36 0.34 0.20 -0.04 1.89 2.03 1fdhG1 ILE 75 HG12 -0.61 0.15 0.09 -0.04 1.49 1.08 1fdhG1 ILE 75 HG13 -1.39 -0.04 0.05 -0.04 1.21 -0.20 1fdhG1 ILE 75 HG23 -0.30 -0.03 -0.14 -0.04 0.93 0.42 1fdhG1 ILE 75 HD13 -0.62 -0.03 -0.04 -0.04 0.88 0.15 1fdhG1 LYS 76 H -0.17 0.19 -0.75 -0.55 8.42 7.14 1fdhG1 LYS 76 HA -0.25 0.11 0.51 -0.75 4.32 3.93 1fdhG1 LYS 76 HB2 -0.57 0.22 -0.01 -0.04 1.87 1.48 1fdhG1 LYS 76 HB3 -0.56 -0.07 0.06 -0.04 1.79 1.18 1fdhG1 LYS 76 HG2 -0.14 -0.03 -0.05 -0.04 1.46 1.20 1fdhG1 LYS 76 HG3 -0.10 0.06 -0.01 -0.04 1.46 1.36 1fdhG1 LYS 76 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 1fdhG1 LYS 76 HD3 -0.13 -0.04 0.01 -0.04 1.68 1.48 1fdhG1 LYS 76 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1fdhG1 LYS 76 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1fdhG1 HIS 77 H -0.10 0.53 -0.45 -0.55 8.41 7.85 1fdhG1 HIS 77 HA -0.06 0.08 0.69 -0.75 4.63 4.58 1fdhG1 HIS 77 HB2 -0.09 0.04 0.15 -0.04 3.26 3.32 1fdhG1 HIS 77 HB3 -0.06 -0.05 0.11 -0.04 3.20 3.17 1fdhG1 HIS 77 HD2 -0.05 -0.03 -0.03 -0.04 6.97 6.82 1fdhG1 HIS 77 HE1 -0.07 0.02 0.00 -0.04 7.75 7.66 1fdhG1 LEU 78 H -0.12 0.29 -0.24 -0.55 8.37 7.74 1fdhG1 LEU 78 HA -0.03 0.11 0.37 -0.75 4.35 4.04 1fdhG1 LEU 78 HB2 -0.27 0.11 0.09 -0.04 1.64 1.53 1fdhG1 LEU 78 HB3 -0.30 -0.05 -0.04 -0.04 1.64 1.22 1fdhG1 LEU 78 HG -0.92 -0.06 0.03 -0.04 1.64 0.64 1fdhG1 LEU 78 HD13 -0.20 0.02 -0.02 -0.04 0.93 0.70 1fdhG1 LEU 78 HD23 -0.58 0.05 0.05 -0.04 0.89 0.36 1fdhG1 ASP 79 H 0.01 0.01 -0.48 -0.55 8.40 7.39 1fdhG1 ASP 79 HA 0.09 0.17 0.53 -0.75 4.63 4.67 1fdhG1 ASP 79 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 1fdhG1 ASP 79 HB3 0.03 0.02 -0.04 -0.04 2.70 2.67 1fdhG1 ASP 80 H 0.06 0.42 -0.50 -0.55 8.40 7.84 1fdhG1 ASP 80 HA 0.05 0.09 0.57 -0.75 4.63 4.58 1fdhG1 ASP 80 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 1fdhG1 ASP 80 HB3 0.03 -0.01 -0.20 -0.04 2.70 2.48 1fdhG1 LEU 81 H 0.08 0.28 0.04 -0.55 8.37 8.22 1fdhG1 LEU 81 HA 0.08 0.18 0.58 -0.75 4.35 4.45 1fdhG1 LEU 81 HB2 0.11 0.03 0.04 -0.04 1.64 1.78 1fdhG1 LEU 81 HB3 0.24 -0.01 0.02 -0.04 1.64 1.85 1fdhG1 LEU 81 HG 0.12 0.06 -0.00 -0.04 1.64 1.77 1fdhG1 LEU 81 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.90 1fdhG1 LEU 81 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1fdhG1 LYS 82 H 0.06 0.10 -0.07 -0.55 8.42 7.95 1fdhG1 LYS 82 HA 0.08 0.14 0.43 -0.75 4.32 4.22 1fdhG1 LYS 82 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1fdhG1 LYS 82 HB3 0.03 0.05 -0.05 -0.04 1.79 1.78 1fdhG1 LYS 82 HG2 0.03 0.05 0.06 -0.04 1.46 1.56 1fdhG1 LYS 82 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1fdhG1 LYS 82 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1fdhG1 LYS 82 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1fdhG1 LYS 82 HE2 0.01 0.03 0.00 -0.04 2.99 3.00 1fdhG1 LYS 82 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1fdhG1 GLY 83 H 0.01 0.09 -0.30 -0.55 8.43 7.69 1fdhG1 GLY 83 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 1fdhG1 GLY 83 HA3 -0.03 0.07 0.25 -0.51 4.01 3.79 1fdhG1 THR 84 H -0.05 0.18 -0.35 -0.55 8.28 7.51 1fdhG1 THR 84 HA -0.23 0.07 0.51 -0.75 4.39 3.98 1fdhG1 THR 84 HB -0.24 0.07 0.15 -0.04 4.32 4.25 1fdhG1 THR 84 HG23 -0.45 -0.02 -0.02 -0.04 1.22 0.69 1fdhG1 PHE 85 H 0.09 0.40 -0.27 -0.55 8.34 8.01 1fdhG1 PHE 85 HA -0.03 0.21 1.12 -0.75 4.62 5.17 1fdhG1 PHE 85 HB2 -0.05 0.16 -0.05 -0.04 3.15 3.17 1fdhG1 PHE 85 HB3 -0.07 -0.08 0.03 -0.04 3.06 2.91 1fdhG1 PHE 85 HD2 -0.05 0.02 -0.00 -0.04 7.28 7.21 1fdhG1 PHE 85 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1fdhG1 PHE 85 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 1fdhG1 ALA 86 H 0.04 0.31 -0.21 -0.55 8.40 8.00 1fdhG1 ALA 86 HA 0.06 0.09 0.43 -0.75 4.34 4.17 1fdhG1 ALA 86 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1fdhG1 GLN 87 H 0.03 0.18 -0.26 -0.55 8.47 7.88 1fdhG1 GLN 87 HA 0.02 0.12 0.58 -0.75 4.36 4.32 1fdhG1 GLN 87 HB2 -0.00 0.03 0.05 -0.04 2.15 2.20 1fdhG1 GLN 87 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1fdhG1 GLN 87 HG2 0.01 0.02 -0.09 -0.04 2.40 2.31 1fdhG1 GLN 87 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.32 1fdhG1 GLN 87 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 1fdhG1 GLN 87 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.67 1fdhG1 LEU 88 H 0.11 0.15 -0.16 -0.55 8.37 7.92 1fdhG1 LEU 88 HA 0.15 0.06 0.46 -0.75 4.35 4.26 1fdhG1 LEU 88 HB2 0.29 0.05 0.14 -0.04 1.64 2.08 1fdhG1 LEU 88 HB3 0.22 0.03 -0.01 -0.04 1.64 1.84 1fdhG1 LEU 88 HG 0.13 -0.02 0.02 -0.04 1.64 1.72 1fdhG1 LEU 88 HD13 0.28 0.01 0.00 -0.04 0.93 1.18 1fdhG1 LEU 88 HD23 0.20 -0.00 0.01 -0.04 0.89 1.06 1fdhG1 SER 89 H 0.11 0.40 -0.27 -0.55 8.46 8.16 1fdhG1 SER 89 HA 0.15 0.17 0.55 -0.75 4.49 4.60 1fdhG1 SER 89 HB2 0.07 0.09 0.10 -0.04 3.95 4.17 1fdhG1 SER 89 HB3 0.08 0.01 0.14 -0.04 3.93 4.12 1fdhG1 GLU 90 H 0.04 0.48 -0.05 -0.55 8.60 8.52 1fdhG1 GLU 90 HA -0.08 0.14 0.43 -0.75 4.29 4.02 1fdhG1 GLU 90 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 1fdhG1 GLU 90 HB3 -0.01 0.06 0.23 -0.04 1.99 2.23 1fdhG1 GLU 90 HG2 -0.03 -0.02 -0.27 -0.04 2.34 1.98 1fdhG1 GLU 90 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1fdhG1 LEU 91 H 0.03 0.41 -0.44 -0.55 8.37 7.83 1fdhG1 LEU 91 HA -0.06 0.01 0.47 -0.75 4.35 4.02 1fdhG1 LEU 91 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 1fdhG1 LEU 91 HB3 0.02 0.11 0.11 -0.04 1.64 1.83 1fdhG1 LEU 91 HG -0.17 -0.07 -0.19 -0.04 1.64 1.18 1fdhG1 LEU 91 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1fdhG1 LEU 91 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.69 1fdhG1 HIS 92 H 0.17 0.52 -0.17 -0.55 8.41 8.38 1fdhG1 HIS 92 HA -0.01 -0.02 0.55 -0.75 4.63 4.39 1fdhG1 HIS 92 HB2 0.19 0.22 0.23 -0.04 3.26 3.87 1fdhG1 HIS 92 HB3 0.35 -0.06 0.05 -0.04 3.20 3.50 1fdhG1 HIS 92 HD2 0.14 -0.05 -0.00 -0.04 6.97 7.02 1fdhG1 HIS 92 HE1 0.05 -0.06 -0.01 -0.04 7.75 7.70 1fdhG1 CYS 93 H -0.18 0.40 -0.29 -0.55 8.50 7.89 1fdhG1 CYS 93 HA -0.58 0.07 0.65 -0.75 4.58 3.97 1fdhG1 CYS 93 HB2 -1.45 0.06 0.07 -0.04 2.97 1.61 1fdhG1 CYS 93 HB3 -0.36 0.05 0.27 -0.04 2.97 2.90 1fdhG1 ASP 94 H -0.12 0.55 0.21 -0.55 8.40 8.49 1fdhG1 ASP 94 HA 0.01 0.05 0.41 -0.75 4.63 4.35 1fdhG1 ASP 94 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 1fdhG1 ASP 94 HB3 0.00 -0.05 0.01 -0.04 2.70 2.63 1fdhG1 LYS 95 H -0.19 0.25 -0.18 -0.55 8.42 7.75 1fdhG1 LYS 95 HA -0.26 0.29 1.25 -0.75 4.32 4.84 1fdhG1 LYS 95 HB2 -0.15 0.14 0.11 -0.04 1.87 1.94 1fdhG1 LYS 95 HB3 -0.12 -0.04 -0.01 -0.04 1.79 1.58 1fdhG1 LYS 95 HG2 -0.07 -0.06 -0.10 -0.04 1.46 1.19 1fdhG1 LYS 95 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 1fdhG1 LYS 95 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1fdhG1 LYS 95 HD3 -0.05 0.18 -0.12 -0.04 1.68 1.65 1fdhG1 LYS 95 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.84 1fdhG1 LYS 95 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1fdhG1 LEU 96 H -0.27 0.25 0.06 -0.55 8.37 7.86 1fdhG1 LEU 96 HA -0.17 0.14 0.74 -0.75 4.35 4.31 1fdhG1 LEU 96 HB2 -0.15 0.03 0.21 -0.04 1.64 1.69 1fdhG1 LEU 96 HB3 -0.16 -0.04 0.04 -0.04 1.64 1.44 1fdhG1 LEU 96 HG -0.26 0.07 -0.04 -0.04 1.64 1.38 1fdhG1 LEU 96 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.28 1fdhG1 LEU 96 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.67 1fdhG1 HIS 97 H -0.27 0.18 -0.13 -0.55 8.41 7.64 1fdhG1 HIS 97 HA 0.06 0.11 0.38 -0.75 4.63 4.42 1fdhG1 HIS 97 HB2 0.11 0.13 0.13 -0.04 3.26 3.60 1fdhG1 HIS 97 HB3 0.09 -0.10 0.13 -0.04 3.20 3.28 1fdhG1 HIS 97 HD2 0.03 -0.00 -0.20 -0.04 6.97 6.75 1fdhG1 HIS 97 HE1 -0.00 0.04 -0.03 -0.04 7.75 7.71 1fdhG1 VAL 98 H 0.13 0.45 0.05 -0.55 8.24 8.32 1fdhG1 VAL 98 HA 0.03 0.12 0.77 -0.75 4.13 4.30 1fdhG1 VAL 98 HB 0.09 -0.01 0.01 -0.04 2.12 2.17 1fdhG1 VAL 98 HG13 -0.49 -0.00 -0.18 -0.04 0.97 0.25 1fdhG1 VAL 98 HG23 -0.34 0.01 -0.12 -0.04 0.95 0.46 1fdhG1 ASP 99 H 0.29 0.18 0.15 -0.55 8.40 8.46 1fdhG1 ASP 99 HA 0.05 0.15 0.45 -0.75 4.63 4.53 1fdhG1 ASP 99 HB2 0.13 0.12 0.14 -0.04 2.71 3.06 1fdhG1 ASP 99 HB3 0.12 -0.04 0.20 -0.04 2.70 2.94 1fdhG1 PRO 100 HA -1.36 0.06 0.32 -0.51 4.44 2.95 1fdhG1 PRO 100 HB2 -0.30 0.02 0.03 -0.04 2.28 1.98 1fdhG1 PRO 100 HB3 -0.68 0.13 0.09 -0.04 2.02 1.52 1fdhG1 PRO 100 HG2 -0.28 -0.01 0.01 -0.04 2.03 1.71 1fdhG1 PRO 100 HG3 -0.78 0.10 0.08 -0.04 2.03 1.40 1fdhG1 PRO 100 HD2 -0.11 0.01 0.24 -0.04 3.68 3.78 1fdhG1 PRO 100 HD3 -0.12 0.37 0.31 -0.04 3.65 4.17 1fdhG1 GLU 101 H -0.19 0.09 -0.78 -0.55 8.60 7.17 1fdhG1 GLU 101 HA -0.10 0.08 0.36 -0.75 4.29 3.88 1fdhG1 GLU 101 HB2 -0.05 0.04 0.03 -0.04 2.09 2.07 1fdhG1 GLU 101 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 1fdhG1 GLU 101 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1fdhG1 GLU 101 HG3 0.01 -0.03 -0.14 -0.04 2.34 2.14 1fdhG1 ASN 102 H -0.28 0.70 -0.24 -0.55 8.53 8.17 1fdhG1 ASN 102 HA -0.07 0.02 0.42 -0.75 4.76 4.37 1fdhG1 ASN 102 HB2 -0.37 0.13 0.00 -0.04 2.88 2.60 1fdhG1 ASN 102 HB3 -0.05 -0.03 -0.04 -0.04 2.79 2.63 1fdhG1 ASN 102 HD21 0.41 -0.01 0.06 -0.04 7.03 7.45 1fdhG1 ASN 102 HD22 0.03 0.04 0.06 -0.04 7.74 7.82 1fdhG1 PHE 103 H -0.55 0.41 -0.30 -0.55 8.34 7.35 1fdhG1 PHE 103 HA -0.07 0.05 0.37 -0.75 4.62 4.21 1fdhG1 PHE 103 HB2 -0.11 0.13 0.11 -0.04 3.15 3.24 1fdhG1 PHE 103 HB3 -0.12 -0.03 0.03 -0.04 3.06 2.90 1fdhG1 PHE 103 HD2 -0.15 0.04 -0.05 -0.04 7.28 7.08 1fdhG1 PHE 103 HE2 -0.18 0.05 -0.12 -0.04 7.38 7.09 1fdhG1 PHE 103 HZ -0.12 0.04 -0.07 -0.04 7.32 7.13 1fdhG1 LYS 104 H -0.00 0.31 -0.29 -0.55 8.42 7.88 1fdhG1 LYS 104 HA 0.04 0.07 0.41 -0.75 4.32 4.08 1fdhG1 LYS 104 HB2 -0.03 0.21 0.14 -0.04 1.87 2.15 1fdhG1 LYS 104 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 1fdhG1 LYS 104 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.43 1fdhG1 LYS 104 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1fdhG1 LYS 104 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1fdhG1 LYS 104 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1fdhG1 LYS 104 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1fdhG1 LYS 104 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1fdhG1 LEU 105 H -0.06 0.36 -0.14 -0.55 8.37 7.99 1fdhG1 LEU 105 HA -0.16 0.03 0.38 -0.75 4.35 3.85 1fdhG1 LEU 105 HB2 -0.12 0.05 0.18 -0.04 1.64 1.72 1fdhG1 LEU 105 HB3 -0.25 -0.01 -0.04 -0.04 1.64 1.31 1fdhG1 LEU 105 HG -0.15 0.05 -0.01 -0.04 1.64 1.50 1fdhG1 LEU 105 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 1fdhG1 LEU 105 HD23 -0.84 -0.01 0.00 -0.04 0.89 -0.00 1fdhG1 LEU 106 H 0.03 0.62 -0.24 -0.55 8.37 8.22 1fdhG1 LEU 106 HA 0.06 0.02 0.49 -0.75 4.35 4.17 1fdhG1 LEU 106 HB2 0.08 0.01 0.04 -0.04 1.64 1.73 1fdhG1 LEU 106 HB3 0.10 0.13 0.09 -0.04 1.64 1.91 1fdhG1 LEU 106 HG 0.06 -0.06 -0.15 -0.04 1.64 1.45 1fdhG1 LEU 106 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.85 1fdhG1 LEU 106 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 1fdhG1 GLY 107 H 0.06 0.46 -0.27 -0.55 8.43 8.13 1fdhG1 GLY 107 HA2 0.08 0.00 0.41 -0.51 4.01 3.99 1fdhG1 GLY 107 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 1fdhG1 ASN 108 H 0.05 0.51 -0.28 -0.55 8.53 8.27 1fdhG1 ASN 108 HA 0.09 0.05 0.53 -0.75 4.76 4.67 1fdhG1 ASN 108 HB2 0.06 0.17 0.09 -0.04 2.88 3.16 1fdhG1 ASN 108 HB3 0.10 -0.04 -0.02 -0.04 2.79 2.78 1fdhG1 ASN 108 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.95 1fdhG1 ASN 108 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.70 1fdhG1 VAL 109 H 0.08 0.34 -0.23 -0.55 8.24 7.87 1fdhG1 VAL 109 HA 0.07 0.06 0.49 -0.75 4.13 4.00 1fdhG1 VAL 109 HB 0.07 0.07 0.18 -0.04 2.12 2.39 1fdhG1 VAL 109 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 1fdhG1 VAL 109 HG23 0.19 0.08 0.01 -0.04 0.95 1.18 1fdhG1 LEU 110 H 0.05 0.56 -0.21 -0.55 8.37 8.23 1fdhG1 LEU 110 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1fdhG1 LEU 110 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 1fdhG1 LEU 110 HB3 0.06 0.24 0.14 -0.04 1.64 2.04 1fdhG1 LEU 110 HG -0.04 -0.05 -0.20 -0.04 1.64 1.32 1fdhG1 LEU 110 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.95 1fdhG1 LEU 110 HD23 0.15 0.01 -0.05 -0.04 0.89 0.96 1fdhG1 VAL 111 H 0.05 0.31 -0.34 -0.55 8.24 7.71 1fdhG1 VAL 111 HA -0.05 0.04 0.43 -0.75 4.13 3.80 1fdhG1 VAL 111 HB 0.11 0.10 0.10 -0.04 2.12 2.39 1fdhG1 VAL 111 HG13 0.29 -0.02 -0.11 -0.04 0.97 1.10 1fdhG1 VAL 111 HG23 0.19 0.07 -0.04 -0.04 0.95 1.14 1fdhG1 THR 112 H 0.01 0.28 -0.45 -0.55 8.28 7.58 1fdhG1 THR 112 HA -0.01 0.03 0.47 -0.75 4.39 4.13 1fdhG1 THR 112 HB 0.02 0.23 0.29 -0.04 4.32 4.81 1fdhG1 THR 112 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 1fdhG1 VAL 113 H -0.07 0.48 -0.06 -0.55 8.24 8.04 1fdhG1 VAL 113 HA -0.07 0.04 0.45 -0.75 4.13 3.80 1fdhG1 VAL 113 HB -0.07 0.06 0.12 -0.04 2.12 2.19 1fdhG1 VAL 113 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.76 1fdhG1 VAL 113 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.78 1fdhG1 LEU 114 H -0.25 0.36 -0.50 -0.55 8.37 7.44 1fdhG1 LEU 114 HA -0.18 0.03 0.46 -0.75 4.35 3.90 1fdhG1 LEU 114 HB2 -0.74 0.16 0.14 -0.04 1.64 1.16 1fdhG1 LEU 114 HB3 -0.90 -0.06 -0.03 -0.04 1.64 0.61 1fdhG1 LEU 114 HG -0.30 0.19 0.06 -0.04 1.64 1.55 1fdhG1 LEU 114 HD13 -1.02 -0.03 -0.04 -0.04 0.93 -0.20 1fdhG1 LEU 114 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1fdhG1 ALA 115 H -0.36 0.34 -0.30 -0.55 8.40 7.53 1fdhG1 ALA 115 HA -0.20 0.06 0.41 -0.75 4.34 3.85 1fdhG1 ALA 115 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1fdhG1 ILE 116 H -0.09 0.44 -0.16 -0.55 8.25 7.88 1fdhG1 ILE 116 HA -0.03 0.01 0.37 -0.75 4.18 3.78 1fdhG1 ILE 116 HB -0.06 0.07 0.13 -0.04 1.89 1.99 1fdhG1 ILE 116 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 1fdhG1 ILE 116 HG13 -0.04 0.17 0.14 -0.04 1.21 1.45 1fdhG1 ILE 116 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.74 1fdhG1 ILE 116 HD13 -0.04 -0.08 -0.08 -0.04 0.88 0.63 1fdhG1 HIS 117 H -0.04 0.44 -0.23 -0.55 8.41 8.03 1fdhG1 HIS 117 HA -0.21 0.05 0.47 -0.75 4.63 4.18 1fdhG1 HIS 117 HB2 -0.29 0.00 0.12 -0.04 3.26 3.05 1fdhG1 HIS 117 HB3 -0.41 0.04 0.14 -0.04 3.20 2.94 1fdhG1 HIS 117 HD2 -0.28 -0.03 0.01 -0.04 6.97 6.62 1fdhG1 HIS 117 HE1 -0.61 0.05 -0.07 -0.04 7.75 7.07 1fdhG1 PHE 118 H 0.11 0.53 -0.09 -0.55 8.34 8.34 1fdhG1 PHE 118 HA -0.06 0.20 0.86 -0.75 4.62 4.87 1fdhG1 PHE 118 HB2 0.05 0.15 0.04 -0.04 3.15 3.35 1fdhG1 PHE 118 HB3 0.10 -0.16 0.07 -0.04 3.06 3.03 1fdhG1 PHE 118 HD2 -0.01 0.12 0.04 -0.04 7.28 7.39 1fdhG1 PHE 118 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.21 1fdhG1 PHE 118 HZ -0.10 0.04 -0.14 -0.04 7.32 7.07 1fdhG1 GLY 119 H 0.04 0.39 -0.34 -0.55 8.43 7.98 1fdhG1 GLY 119 HA2 0.06 0.16 0.34 -0.51 4.01 4.06 1fdhG1 GLY 119 HA3 0.05 -0.07 0.36 -0.51 4.01 3.84 1fdhG1 LYS 120 H 0.06 0.12 0.19 -0.55 8.42 8.23 1fdhG1 LYS 120 HA 0.08 0.10 0.35 -0.75 4.32 4.10 1fdhG1 LYS 120 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1fdhG1 LYS 120 HB3 0.04 -0.02 0.13 -0.04 1.79 1.90 1fdhG1 LYS 120 HG2 0.04 -0.01 0.08 -0.04 1.46 1.54 1fdhG1 LYS 120 HG3 0.06 0.07 -0.18 -0.04 1.46 1.37 1fdhG1 LYS 120 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1fdhG1 LYS 120 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1fdhG1 LYS 120 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1fdhG1 LYS 120 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1fdhG1 GLU 121 H 0.14 0.58 -0.26 -0.55 8.60 8.51 1fdhG1 GLU 121 HA 0.08 0.01 0.44 -0.75 4.29 4.06 1fdhG1 GLU 121 HB2 0.18 0.21 0.16 -0.04 2.09 2.60 1fdhG1 GLU 121 HB3 0.13 -0.02 -0.06 -0.04 1.99 1.99 1fdhG1 GLU 121 HG2 0.06 -0.05 0.08 -0.04 2.34 2.40 1fdhG1 GLU 121 HG3 0.09 -0.03 0.04 -0.04 2.34 2.40 1fdhG1 PHE 122 H 0.27 0.45 -0.47 -0.55 8.34 8.04 1fdhG1 PHE 122 HA 0.00 0.01 0.50 -0.75 4.62 4.39 1fdhG1 PHE 122 HB2 0.09 0.00 -0.06 -0.04 3.15 3.14 1fdhG1 PHE 122 HB3 0.06 0.14 0.13 -0.04 3.06 3.35 1fdhG1 PHE 122 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.12 1fdhG1 PHE 122 HE2 -0.21 -0.00 -0.09 -0.04 7.38 7.03 1fdhG1 PHE 122 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.18 1fdhG1 THR 123 H -0.05 0.32 0.04 -0.55 8.28 8.05 1fdhG1 THR 123 HA -0.02 0.26 0.60 -0.75 4.39 4.47 1fdhG1 THR 123 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 1fdhG1 THR 123 HG23 0.02 0.08 -0.00 -0.04 1.22 1.27 1fdhG1 PRO 124 HA -0.08 0.09 0.39 -0.51 4.44 4.34 1fdhG1 PRO 124 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 1fdhG1 PRO 124 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 1fdhG1 PRO 124 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 1fdhG1 PRO 124 HG3 -0.01 0.10 0.09 -0.04 2.03 2.18 1fdhG1 PRO 124 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 1fdhG1 PRO 124 HD3 -0.01 0.24 0.23 -0.04 3.65 4.08 1fdhG1 GLU 125 H -0.05 0.13 -0.36 -0.55 8.60 7.78 1fdhG1 GLU 125 HA -0.02 0.11 0.50 -0.75 4.29 4.12 1fdhG1 GLU 125 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.09 1fdhG1 GLU 125 HB3 -0.02 0.06 -0.10 -0.04 1.99 1.89 1fdhG1 GLU 125 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1fdhG1 GLU 125 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.35 1fdhG1 VAL 126 H -0.13 0.52 -0.14 -0.55 8.24 7.94 1fdhG1 VAL 126 HA 0.02 0.09 0.59 -0.75 4.13 4.08 1fdhG1 VAL 126 HB -0.25 0.11 0.15 -0.04 2.12 2.10 1fdhG1 VAL 126 HG13 0.14 0.02 -0.07 -0.04 0.97 1.01 1fdhG1 VAL 126 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1fdhG1 GLN 127 H -0.31 0.43 -0.19 -0.55 8.47 7.86 1fdhG1 GLN 127 HA -0.20 0.07 0.40 -0.75 4.36 3.87 1fdhG1 GLN 127 HB2 -0.65 0.07 -0.08 -0.04 2.15 1.45 1fdhG1 GLN 127 HB3 -0.20 0.07 0.06 -0.04 2.02 1.91 1fdhG1 GLN 127 HG2 0.05 -0.02 -0.34 -0.04 2.40 2.05 1fdhG1 GLN 127 HG3 0.17 -0.02 -0.06 -0.04 2.39 2.44 1fdhG1 GLN 127 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 1fdhG1 GLN 127 HE22 0.09 -0.03 -0.08 -0.04 7.69 7.63 1fdhG1 ALA 128 H -0.03 0.47 -0.16 -0.55 8.40 8.14 1fdhG1 ALA 128 HA 0.05 0.03 0.33 -0.75 4.34 4.00 1fdhG1 ALA 128 HB3 0.01 0.07 0.08 -0.04 1.41 1.53 1fdhG1 SER 129 H 0.06 0.26 -0.56 -0.55 8.46 7.68 1fdhG1 SER 129 HA 0.07 0.06 0.46 -0.75 4.49 4.32 1fdhG1 SER 129 HB2 0.02 0.18 0.11 -0.04 3.95 4.22 1fdhG1 SER 129 HB3 -0.12 -0.06 -0.05 -0.04 3.93 3.66 1fdhG1 TRP 130 H 0.33 0.42 -0.22 -0.55 7.97 7.95 1fdhG1 TRP 130 HA 0.10 0.02 0.58 -0.75 4.62 4.56 1fdhG1 TRP 130 HB2 0.19 0.14 0.17 -0.04 3.23 3.70 1fdhG1 TRP 130 HB3 0.18 -0.04 0.05 -0.04 3.23 3.38 1fdhG1 TRP 130 HD1 0.12 0.36 0.03 -0.04 7.22 7.68 1fdhG1 TRP 130 HE1 0.11 0.02 0.02 -0.04 10.20 10.31 1fdhG1 TRP 130 HE3 0.07 -0.07 0.02 -0.04 7.59 7.58 1fdhG1 TRP 130 HZ2 0.25 0.05 0.08 -0.04 7.44 7.78 1fdhG1 TRP 130 HZ3 -0.18 0.00 -0.05 -0.04 7.13 6.86 1fdhG1 TRP 130 HH2 0.09 0.02 -0.01 -0.04 7.19 7.25 1fdhG1 GLN 131 H 0.20 0.39 -0.32 -0.55 8.47 8.18 1fdhG1 GLN 131 HA 0.16 0.04 0.45 -0.75 4.36 4.25 1fdhG1 GLN 131 HB2 0.10 0.10 0.10 -0.04 2.15 2.40 1fdhG1 GLN 131 HB3 0.08 -0.02 -0.01 -0.04 2.02 2.03 1fdhG1 GLN 131 HG2 0.18 0.08 -0.11 -0.04 2.40 2.50 1fdhG1 GLN 131 HG3 0.10 -0.04 -0.14 -0.04 2.39 2.26 1fdhG1 GLN 131 HE21 0.11 -0.00 -0.04 -0.04 6.97 6.99 1fdhG1 GLN 131 HE22 0.13 -0.01 -0.08 -0.04 7.69 7.70 1fdhG1 LYS 132 H 0.10 0.29 -0.32 -0.55 8.42 7.94 1fdhG1 LYS 132 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1fdhG1 LYS 132 HB2 0.08 0.18 0.22 -0.04 1.87 2.31 1fdhG1 LYS 132 HB3 -0.17 0.02 -0.02 -0.04 1.79 1.58 1fdhG1 LYS 132 HG2 -0.09 0.01 0.06 -0.04 1.46 1.40 1fdhG1 LYS 132 HG3 -0.00 0.03 0.08 -0.04 1.46 1.53 1fdhG1 LYS 132 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 1fdhG1 LYS 132 HD3 -0.13 0.08 0.05 -0.04 1.68 1.64 1fdhG1 LYS 132 HE2 -0.07 0.07 0.06 -0.04 2.99 3.01 1fdhG1 LYS 132 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1fdhG1 MET 133 H 0.15 0.30 -0.18 -0.55 8.47 8.19 1fdhG1 MET 133 HA 0.21 0.08 0.41 -0.75 4.52 4.47 1fdhG1 MET 133 HB2 -0.11 0.09 0.15 -0.04 2.15 2.24 1fdhG1 MET 133 HB3 0.06 0.04 0.03 -0.04 2.03 2.12 1fdhG1 MET 133 HG2 -0.03 0.01 0.01 -0.04 2.63 2.58 1fdhG1 MET 133 HG3 -0.49 -0.01 -0.03 -0.04 2.56 1.99 1fdhG1 MET 133 HE3 -0.15 0.00 -0.16 -0.04 2.10 1.76 1fdhG1 VAL 134 H 0.20 0.71 -0.08 -0.55 8.24 8.52 1fdhG1 VAL 134 HA 0.10 0.01 0.38 -0.75 4.13 3.86 1fdhG1 VAL 134 HB 0.18 0.24 0.21 -0.04 2.12 2.71 1fdhG1 VAL 134 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 1fdhG1 VAL 134 HG23 0.21 0.03 0.09 -0.04 0.95 1.24 1fdhG1 THR 135 H 0.07 0.43 -0.54 -0.55 8.28 7.69 1fdhG1 THR 135 HA 0.02 -0.00 0.50 -0.75 4.39 4.15 1fdhG1 THR 135 HB 0.01 0.18 0.14 -0.04 4.32 4.61 1fdhG1 THR 135 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 1fdhG1 GLY 136 H 0.03 0.48 -0.18 -0.55 8.43 8.21 1fdhG1 GLY 136 HA2 -0.01 0.04 0.48 -0.51 4.01 4.01 1fdhG1 GLY 136 HA3 0.02 0.13 0.31 -0.51 4.01 3.95 1fdhG1 VAL 137 H 0.00 0.46 -0.28 -0.55 8.24 7.87 1fdhG1 VAL 137 HA -0.11 0.05 0.46 -0.75 4.13 3.76 1fdhG1 VAL 137 HB -0.04 0.12 0.13 -0.04 2.12 2.28 1fdhG1 VAL 137 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.45 1fdhG1 VAL 137 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1fdhG1 ALA 138 H -0.04 0.48 -0.18 -0.55 8.40 8.10 1fdhG1 ALA 138 HA -0.10 0.01 0.33 -0.75 4.34 3.82 1fdhG1 ALA 138 HB3 0.05 0.05 -0.04 -0.04 1.41 1.43 1fdhG1 SER 139 H -0.03 0.36 -0.45 -0.55 8.46 7.80 1fdhG1 SER 139 HA -0.02 0.05 0.39 -0.75 4.49 4.16 1fdhG1 SER 139 HB2 -0.02 0.30 0.18 -0.04 3.95 4.38 1fdhG1 SER 139 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1fdhG1 ALA 140 H -0.07 0.43 -0.32 -0.55 8.40 7.89 1fdhG1 ALA 140 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1fdhG1 ALA 140 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 1fdhG1 LEU 141 H -0.25 0.46 -0.29 -0.55 8.37 7.74 1fdhG1 LEU 141 HA -0.24 0.05 0.41 -0.75 4.35 3.81 1fdhG1 LEU 141 HB2 -0.67 0.13 0.14 -0.04 1.64 1.20 1fdhG1 LEU 141 HB3 -1.22 -0.04 -0.03 -0.04 1.64 0.30 1fdhG1 LEU 141 HG -1.06 0.06 -0.03 -0.04 1.64 0.57 1fdhG1 LEU 141 HD13 -1.32 -0.02 -0.06 -0.04 0.93 -0.51 1fdhG1 LEU 141 HD23 -0.44 0.00 -0.08 -0.04 0.89 0.33 1fdhG1 SER 142 H -0.04 0.21 -0.61 -0.55 8.46 7.48 1fdhG1 SER 142 HA 0.02 0.19 0.86 -0.75 4.49 4.81 1fdhG1 SER 142 HB2 -0.24 -0.09 0.09 -0.04 3.95 3.67 1fdhG1 SER 142 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 1fdhG1 SER 143 H 0.03 0.20 -0.28 -0.55 8.46 7.87 1fdhG1 SER 143 HA 0.04 0.03 0.36 -0.75 4.49 4.16 1fdhG1 SER 143 HB2 0.04 0.03 0.04 -0.04 3.95 4.03 1fdhG1 SER 143 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 1fdhG1 ARG 144 H 0.15 0.09 -0.60 -0.55 8.46 7.54 1fdhG1 ARG 144 HA 0.04 0.34 1.25 -0.75 4.34 5.22 1fdhG1 ARG 144 HB2 0.04 -0.05 -0.02 -0.04 1.90 1.83 1fdhG1 ARG 144 HB3 -0.08 -0.03 0.19 -0.04 1.80 1.84 1fdhG1 ARG 144 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.62 1fdhG1 ARG 144 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.47 1fdhG1 ARG 144 HD2 -0.00 0.13 0.13 -0.04 3.22 3.43 1fdhG1 ARG 144 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1fdhG1 TYR 145 H 0.26 0.34 -0.11 -0.55 8.29 8.23 1fdhG1 TYR 145 HA 0.09 0.06 0.66 -0.75 4.56 4.62 1fdhG1 TYR 145 HB2 0.06 0.12 0.10 -0.04 3.06 3.30 1fdhG1 TYR 145 HB3 0.09 -0.03 0.02 -0.04 2.98 3.02 1fdhG1 TYR 145 HD2 0.08 -0.08 -0.11 -0.04 7.15 7.00 1fdhG1 TYR 145 HE2 0.13 0.20 0.05 -0.04 6.85 7.20 1fdhG1 HIS 146 H 0.34 0.24 0.04 -0.55 8.41 8.48 1fdhG1 HIS 146 HA 0.07 0.14 0.29 -0.75 4.63 4.38 1fdhG1 HIS 146 HB2 0.03 -0.02 0.03 -0.04 3.26 3.27 1fdhG1 HIS 146 HB3 0.05 0.18 -0.26 -0.04 3.20 3.13 1fdhG1 HIS 146 HD2 -0.03 -0.06 0.04 -0.04 6.97 6.88 1fdhG1 HIS 146 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68