============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 27 1.000 2.891 52.008 8.504 -99.200 -91.000 HIS 32 0.900 6.347 47.684 6.285 -99.200 -91.000 TRP 36 1.040 10.839 36.449 4.718 -99.200 -91.000 TRP6 36 1.020 9.255 34.756 4.668 -99.200 -91.000 TRP 47 1.040 17.778 39.785 9.540 -99.200 -91.000 TRP6 47 1.020 19.521 40.554 8.175 -99.200 -91.000 TYR 54 0.840 6.807 51.250 -4.598 -99.200 -91.000 TYR 55 0.840 11.541 51.699 -5.722 -99.200 -91.000 PHE 60 1.000 19.564 37.739 0.346 -99.200 -91.000 PHE 64 1.000 20.684 31.400 6.691 -99.200 -91.000 TYR 80 0.840 5.637 34.312 -3.260 -99.200 -91.000 HIS 82 0.900 13.124 28.360 -4.582 -99.200 -91.000 TYR 94 0.840 11.943 28.587 7.601 -99.200 -91.000 TYR 95 0.840 8.570 33.778 13.932 -99.200 -91.000 TYR 104 0.840 17.775 48.597 12.411 -99.200 -91.000 PHE 106 1.000 12.699 42.897 12.825 -99.200 -91.000 TYR 108 0.840 2.102 46.464 13.806 -99.200 -91.000 TRP 109 1.040 8.485 39.886 15.599 -99.200 -91.000 TRP6 109 1.020 10.363 38.487 15.684 -99.200 -91.000 TYR 128 0.840 -8.141 5.983 18.761 -99.200 -91.000 TYR 151 0.840 0.230 13.316 15.753 -99.200 -91.000 PHE 152 1.000 6.439 11.964 9.527 -99.200 -91.000 TRP 160 1.040 -10.186 19.309 24.854 -99.200 -91.000 TRP6 160 1.020 -11.410 17.375 25.340 -99.200 -91.000 HIS 170 0.900 -3.481 21.949 32.500 -99.200 -91.000 PHE 172 1.000 -0.989 16.428 29.443 -99.200 -91.000 TYR 181 0.840 6.943 14.298 16.011 -99.200 -91.000 TRP 194 1.040 -18.977 15.220 31.737 -99.200 -91.000 TRP6 194 1.020 -19.485 13.792 29.978 -99.200 -91.000 HIS 205 0.900 -1.129 15.937 10.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1figH1 ASP 1 HA 0.00 -0.08 0.16 -0.75 4.63 3.96 1figH1 ASP 1 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 1figH1 ASP 1 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.62 1figH1 VAL 2 H -0.03 0.09 0.15 -0.55 8.24 7.91 1figH1 VAL 2 HA -0.07 0.42 0.74 -0.75 4.13 4.48 1figH1 VAL 2 HB -0.30 -0.08 0.09 -0.04 2.12 1.79 1figH1 VAL 2 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.79 1figH1 VAL 2 HG23 -0.25 -0.03 -0.05 -0.04 0.95 0.59 1figH1 GLN 3 H -0.11 0.40 0.24 -0.55 8.47 8.45 1figH1 GLN 3 HA -0.04 0.03 0.43 -0.75 4.36 4.03 1figH1 GLN 3 HB2 -0.02 0.23 -0.02 -0.04 2.15 2.30 1figH1 GLN 3 HB3 -0.03 0.00 -0.26 -0.04 2.02 1.69 1figH1 GLN 3 HG2 -0.02 -0.07 -0.35 -0.04 2.40 1.91 1figH1 GLN 3 HG3 -0.01 0.02 -0.15 -0.04 2.39 2.22 1figH1 GLN 3 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 1figH1 GLN 3 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.52 1figH1 LEU 4 H -0.02 0.32 0.06 -0.55 8.37 8.18 1figH1 LEU 4 HA -0.06 0.21 0.69 -0.75 4.35 4.43 1figH1 LEU 4 HB2 -0.01 0.01 0.00 -0.04 1.64 1.59 1figH1 LEU 4 HB3 -0.10 -0.04 -0.08 -0.04 1.64 1.38 1figH1 LEU 4 HG -0.03 0.05 -0.42 -0.04 1.64 1.19 1figH1 LEU 4 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1figH1 LEU 4 HD23 -0.01 0.02 -0.39 -0.04 0.89 0.47 1figH1 GLN 5 H -0.04 0.67 0.14 -0.55 8.47 8.69 1figH1 GLN 5 HA -0.02 0.11 0.83 -0.75 4.36 4.53 1figH1 GLN 5 HB2 -0.02 0.04 0.00 -0.04 2.15 2.13 1figH1 GLN 5 HB3 -0.03 -0.02 0.18 -0.04 2.02 2.12 1figH1 GLN 5 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.28 1figH1 GLN 5 HG3 -0.02 -0.01 -0.28 -0.04 2.39 2.05 1figH1 GLN 5 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1figH1 GLN 5 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.56 1figH1 GLN 6 H -0.02 0.24 0.20 -0.55 8.47 8.35 1figH1 GLN 6 HA -0.01 0.28 0.93 -0.75 4.36 4.80 1figH1 GLN 6 HB2 -0.02 -0.12 -0.05 -0.04 2.15 1.92 1figH1 GLN 6 HB3 0.01 0.07 -0.10 -0.04 2.02 1.96 1figH1 GLN 6 HG2 -0.17 0.18 -0.06 -0.04 2.40 2.30 1figH1 GLN 6 HG3 -0.11 -0.11 -0.50 -0.04 2.39 1.63 1figH1 GLN 6 HE21 -0.05 0.02 0.03 -0.04 6.97 6.92 1figH1 GLN 6 HE22 -0.13 0.10 -0.24 -0.04 7.69 7.37 1figH1 SER 7 H 0.01 0.30 0.12 -0.55 8.46 8.35 1figH1 SER 7 HA 0.00 0.16 1.02 -0.75 4.49 4.92 1figH1 SER 7 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1figH1 SER 7 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1figH1 GLY 8 H 0.01 0.36 0.27 -0.55 8.43 8.52 1figH1 GLY 8 HA2 0.02 0.13 0.53 -0.51 4.01 4.18 1figH1 GLY 8 HA3 0.03 -0.08 0.48 -0.51 4.01 3.94 1figH1 PRO 9 HA 0.02 0.20 0.57 -0.51 4.44 4.72 1figH1 PRO 9 HB2 0.00 0.05 -0.20 -0.04 2.28 2.09 1figH1 PRO 9 HB3 -0.00 -0.10 0.04 -0.04 2.02 1.92 1figH1 PRO 9 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 1figH1 PRO 9 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 1figH1 PRO 9 HD2 -0.01 0.07 0.51 -0.04 3.68 4.22 1figH1 PRO 9 HD3 -0.01 0.09 -0.22 -0.04 3.65 3.48 1figH1 GLU 10 H 0.03 0.38 0.30 -0.55 8.60 8.77 1figH1 GLU 10 HA 0.01 0.19 0.97 -0.75 4.29 4.71 1figH1 GLU 10 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1figH1 GLU 10 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 1figH1 GLU 10 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.25 1figH1 GLU 10 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1figH1 LEU 11 H 0.03 0.23 0.13 -0.55 8.37 8.21 1figH1 LEU 11 HA 0.05 0.23 0.84 -0.75 4.35 4.72 1figH1 LEU 11 HB2 0.06 -0.00 0.02 -0.04 1.64 1.67 1figH1 LEU 11 HB3 0.08 0.00 0.15 -0.04 1.64 1.83 1figH1 LEU 11 HG 0.27 -0.02 -0.05 -0.04 1.64 1.80 1figH1 LEU 11 HD13 0.17 0.03 -0.16 -0.04 0.93 0.92 1figH1 LEU 11 HD23 0.15 0.03 -0.07 -0.04 0.89 0.95 1figH1 GLU 12 H 0.05 0.45 0.26 -0.55 8.60 8.81 1figH1 GLU 12 HA 0.03 0.17 0.83 -0.75 4.29 4.57 1figH1 GLU 12 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1figH1 GLU 12 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1figH1 GLU 12 HG2 0.02 -0.01 -0.54 -0.04 2.34 1.76 1figH1 GLU 12 HG3 -0.00 -0.04 -0.23 -0.04 2.34 2.03 1figH1 LYS 13 H 0.02 0.09 0.04 -0.55 8.42 8.02 1figH1 LYS 13 HA 0.04 0.03 0.33 -0.75 4.32 3.97 1figH1 LYS 13 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 1figH1 LYS 13 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1figH1 LYS 13 HG2 0.01 0.10 -0.01 -0.04 1.46 1.52 1figH1 LYS 13 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1figH1 LYS 13 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1figH1 LYS 13 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1figH1 LYS 13 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1figH1 LYS 13 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1figH1 PRO 14 HA 0.02 0.20 0.57 -0.51 4.44 4.72 1figH1 PRO 14 HB2 0.01 0.01 0.16 -0.04 2.28 2.42 1figH1 PRO 14 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1figH1 PRO 14 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 1figH1 PRO 14 HG3 0.03 0.14 -0.04 -0.04 2.03 2.13 1figH1 PRO 14 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1figH1 PRO 14 HD3 0.03 -0.00 0.10 -0.04 3.65 3.74 1figH1 GLY 15 H 0.00 0.35 0.17 -0.55 8.43 8.41 1figH1 GLY 15 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1figH1 GLY 15 HA3 -0.00 0.16 0.76 -0.51 4.01 4.42 1figH1 ALA 16 H -0.00 0.22 -0.09 -0.55 8.40 7.98 1figH1 ALA 16 HA -0.02 0.10 0.39 -0.75 4.34 4.06 1figH1 ALA 16 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1figH1 SER 17 H -0.06 0.15 0.12 -0.55 8.46 8.13 1figH1 SER 17 HA -0.19 0.33 0.97 -0.75 4.49 4.85 1figH1 SER 17 HB2 -0.19 -0.04 0.11 -0.04 3.95 3.79 1figH1 SER 17 HB3 -0.66 0.13 -0.05 -0.04 3.93 3.32 1figH1 VAL 18 H -0.14 0.21 0.10 -0.55 8.24 7.85 1figH1 VAL 18 HA -0.05 0.05 0.40 -0.75 4.13 3.78 1figH1 VAL 18 HB -0.10 -0.02 0.16 -0.04 2.12 2.11 1figH1 VAL 18 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1figH1 VAL 18 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.79 1figH1 LYS 19 H -0.01 0.18 0.26 -0.55 8.42 8.29 1figH1 LYS 19 HA 0.04 0.14 0.90 -0.75 4.32 4.64 1figH1 LYS 19 HB2 0.10 0.00 0.16 -0.04 1.87 2.09 1figH1 LYS 19 HB3 0.07 -0.03 0.23 -0.04 1.79 2.01 1figH1 LYS 19 HG2 0.22 0.08 -0.14 -0.04 1.46 1.57 1figH1 LYS 19 HG3 0.19 -0.00 0.04 -0.04 1.46 1.65 1figH1 LYS 19 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.68 1figH1 LYS 19 HD3 0.09 -0.03 0.01 -0.04 1.68 1.70 1figH1 LYS 19 HE2 0.10 -0.01 0.01 -0.04 2.99 3.06 1figH1 LYS 19 HE3 0.28 0.02 -0.08 -0.04 2.99 3.17 1figH1 ILE 20 H -0.10 0.55 0.29 -0.55 8.25 8.44 1figH1 ILE 20 HA -0.04 0.17 0.86 -0.75 4.18 4.41 1figH1 ILE 20 HB -0.28 0.01 0.05 -0.04 1.89 1.64 1figH1 ILE 20 HG12 -0.05 0.04 -0.15 -0.04 1.49 1.29 1figH1 ILE 20 HG13 -0.12 -0.02 -0.42 -0.04 1.21 0.61 1figH1 ILE 20 HG23 0.12 0.03 -0.00 -0.04 0.93 1.03 1figH1 ILE 20 HD13 -0.29 -0.02 -0.09 -0.04 0.88 0.44 1figH1 SER 21 H 0.01 0.24 0.27 -0.55 8.46 8.45 1figH1 SER 21 HA -0.28 0.28 0.98 -0.75 4.49 4.72 1figH1 SER 21 HB2 -0.29 0.01 -0.03 -0.04 3.95 3.60 1figH1 SER 21 HB3 -0.85 0.04 -0.15 -0.04 3.93 2.94 1figH1 CYS 22 H 0.02 0.68 0.39 -0.55 8.50 9.04 1figH1 CYS 22 HA -0.03 0.30 0.62 -0.75 4.58 4.72 1figH1 CYS 22 HB2 -0.32 0.03 -0.09 -0.04 2.97 2.54 1figH1 CYS 22 HB3 0.08 0.01 0.01 -0.04 2.97 3.03 1figH1 LYS 23 H -0.04 0.48 0.23 -0.55 8.42 8.53 1figH1 LYS 23 HA -0.01 0.17 1.02 -0.75 4.32 4.75 1figH1 LYS 23 HB2 -0.02 -0.12 0.08 -0.04 1.87 1.77 1figH1 LYS 23 HB3 -0.01 0.11 -0.07 -0.04 1.79 1.77 1figH1 LYS 23 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.34 1figH1 LYS 23 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.33 1figH1 LYS 23 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1figH1 LYS 23 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.59 1figH1 LYS 23 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.87 1figH1 LYS 23 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1figH1 ALA 24 H -0.03 0.26 0.09 -0.55 8.40 8.17 1figH1 ALA 24 HA -0.07 0.05 0.76 -0.75 4.34 4.33 1figH1 ALA 24 HB3 -0.11 0.02 0.12 -0.04 1.41 1.39 1figH1 SER 25 H -0.07 0.65 0.21 -0.55 8.46 8.71 1figH1 SER 25 HA -0.05 0.07 0.71 -0.75 4.49 4.47 1figH1 SER 25 HB2 -0.04 -0.01 0.00 -0.04 3.95 3.86 1figH1 SER 25 HB3 -0.03 0.03 -0.00 -0.04 3.93 3.88 1figH1 GLY 26 H -0.05 0.16 0.01 -0.55 8.43 8.01 1figH1 GLY 26 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 1figH1 GLY 26 HA3 -0.03 0.23 0.95 -0.51 4.01 4.65 1figH1 PHE 27 H 0.06 0.07 -0.02 -0.55 8.34 7.89 1figH1 PHE 27 HA -0.03 0.16 0.70 -0.75 4.62 4.69 1figH1 PHE 27 HB2 -0.03 -0.05 -0.02 -0.04 3.15 3.01 1figH1 PHE 27 HB3 0.05 0.08 0.06 -0.04 3.06 3.21 1figH1 PHE 27 HD2 0.16 0.11 0.07 -0.04 7.28 7.58 1figH1 PHE 27 HE2 0.07 0.01 0.05 -0.04 7.38 7.47 1figH1 PHE 27 HZ 0.05 -0.01 0.06 -0.04 7.32 7.38 1figH1 SER 28 H -1.17 0.10 0.11 -0.55 8.46 6.95 1figH1 SER 28 HA -0.22 0.00 0.66 -0.75 4.49 4.17 1figH1 SER 28 HB2 -0.43 0.06 0.06 -0.04 3.95 3.59 1figH1 SER 28 HB3 -0.22 0.02 0.01 -0.04 3.93 3.69 1figH1 LEU 29 H -0.17 0.11 0.16 -0.55 8.37 7.92 1figH1 LEU 29 HA -0.18 0.08 0.69 -0.75 4.35 4.18 1figH1 LEU 29 HB2 -0.18 -0.07 0.24 -0.04 1.64 1.59 1figH1 LEU 29 HB3 -0.14 0.24 0.14 -0.04 1.64 1.84 1figH1 LEU 29 HG -0.09 -0.04 0.15 -0.04 1.64 1.62 1figH1 LEU 29 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.80 1figH1 LEU 29 HD23 -0.04 0.04 0.13 -0.04 0.89 0.99 1figH1 PRO 30 HA 0.02 -0.03 0.29 -0.51 4.44 4.21 1figH1 PRO 30 HB2 -0.07 0.02 0.16 -0.04 2.28 2.34 1figH1 PRO 30 HB3 -0.45 -0.00 0.08 -0.04 2.02 1.60 1figH1 PRO 30 HG2 -0.19 0.02 0.06 -0.04 2.03 1.88 1figH1 PRO 30 HG3 -0.39 0.04 0.08 -0.04 2.03 1.72 1figH1 PRO 30 HD2 -0.28 -0.10 0.24 -0.04 3.68 3.50 1figH1 PRO 30 HD3 -0.66 0.17 0.15 -0.04 3.65 3.26 1figH1 GLY 31 H 0.14 0.22 0.15 -0.55 8.43 8.40 1figH1 GLY 31 HA2 0.12 -0.11 0.37 -0.51 4.01 3.88 1figH1 GLY 31 HA3 0.11 0.12 0.61 -0.51 4.01 4.34 1figH1 HIS 32 H 0.14 0.16 0.12 -0.55 8.41 8.29 1figH1 HIS 32 HA 0.09 0.01 0.69 -0.75 4.63 4.67 1figH1 HIS 32 HB2 0.08 0.30 -0.56 -0.04 3.26 3.03 1figH1 HIS 32 HB3 0.06 -0.08 -0.15 -0.04 3.20 2.98 1figH1 HIS 32 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.79 1figH1 HIS 32 HE1 0.21 -0.04 0.05 -0.04 7.75 7.93 1figH1 ASN 33 H -0.01 0.31 0.19 -0.55 8.53 8.48 1figH1 ASN 33 HA 0.10 0.21 0.56 -0.75 4.76 4.88 1figH1 ASN 33 HB2 0.05 -0.05 -0.07 -0.04 2.88 2.77 1figH1 ASN 33 HB3 0.06 -0.01 -0.17 -0.04 2.79 2.63 1figH1 ASN 33 HD21 0.09 -0.01 -0.13 -0.04 7.03 6.94 1figH1 ASN 33 HD22 0.08 -0.04 -0.21 -0.04 7.74 7.53 1figH1 ILE 34 H 0.06 0.40 0.10 -0.55 8.25 8.26 1figH1 ILE 34 HA -0.17 0.14 0.89 -0.75 4.18 4.29 1figH1 ILE 34 HB 0.08 0.09 0.24 -0.04 1.89 2.27 1figH1 ILE 34 HG12 0.07 0.00 -0.05 -0.04 1.49 1.47 1figH1 ILE 34 HG13 -0.01 0.02 0.03 -0.04 1.21 1.21 1figH1 ILE 34 HG23 -0.26 -0.03 -0.02 -0.04 0.93 0.57 1figH1 ILE 34 HD13 -0.04 0.06 0.03 -0.04 0.88 0.88 1figH1 ASN 35 H -0.39 0.23 0.09 -0.55 8.53 7.91 1figH1 ASN 35 HA -0.05 0.23 0.88 -0.75 4.76 5.07 1figH1 ASN 35 HB2 -0.63 -0.04 -0.02 -0.04 2.88 2.14 1figH1 ASN 35 HB3 0.18 0.03 -0.10 -0.04 2.79 2.86 1figH1 ASN 35 HD21 0.11 -0.02 -0.17 -0.04 7.03 6.92 1figH1 ASN 35 HD22 -0.40 0.09 -0.13 -0.04 7.74 7.26 1figH1 TRP 36 H 0.03 0.37 0.18 -0.55 7.97 8.00 1figH1 TRP 36 HA -0.08 0.48 0.90 -0.75 4.62 5.16 1figH1 TRP 36 HB2 -0.19 -0.07 0.22 -0.04 3.23 3.15 1figH1 TRP 36 HB3 -0.10 0.02 0.11 -0.04 3.23 3.22 1figH1 TRP 36 HD1 -0.13 0.05 -0.14 -0.04 7.22 6.95 1figH1 TRP 36 HE1 -0.07 -0.03 -0.17 -0.04 10.20 9.89 1figH1 TRP 36 HE3 -0.05 -0.05 -0.03 -0.04 7.59 7.42 1figH1 TRP 36 HZ2 -0.09 0.09 -0.36 -0.04 7.44 7.03 1figH1 TRP 36 HZ3 -0.09 -0.04 -0.20 -0.04 7.13 6.75 1figH1 TRP 36 HH2 -0.12 0.03 -0.57 -0.04 7.19 6.50 1figH1 ILE 37 H 0.03 0.21 -0.02 -0.55 8.25 7.92 1figH1 ILE 37 HA 0.19 0.12 0.84 -0.75 4.18 4.58 1figH1 ILE 37 HB 0.22 -0.01 -0.03 -0.04 1.89 2.03 1figH1 ILE 37 HG12 0.22 0.01 -0.13 -0.04 1.49 1.55 1figH1 ILE 37 HG13 0.03 -0.12 -0.40 -0.04 1.21 0.68 1figH1 ILE 37 HG23 0.35 0.02 -0.06 -0.04 0.93 1.21 1figH1 ILE 37 HD13 -1.08 0.01 -0.16 -0.04 0.88 -0.39 1figH1 VAL 38 H 0.20 0.73 0.35 -0.55 8.24 8.97 1figH1 VAL 38 HA 0.08 0.21 0.90 -0.75 4.13 4.57 1figH1 VAL 38 HB 0.14 0.01 -0.11 -0.04 2.12 2.13 1figH1 VAL 38 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.81 1figH1 VAL 38 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 1figH1 GLN 39 H -0.01 0.42 0.16 -0.55 8.47 8.49 1figH1 GLN 39 HA 0.13 0.08 0.66 -0.75 4.36 4.48 1figH1 GLN 39 HB2 0.27 -0.04 -0.08 -0.04 2.15 2.27 1figH1 GLN 39 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1figH1 GLN 39 HG2 0.05 0.11 -0.32 -0.04 2.40 2.20 1figH1 GLN 39 HG3 0.09 -0.01 -0.16 -0.04 2.39 2.27 1figH1 GLN 39 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.92 1figH1 GLN 39 HE22 0.03 0.02 -0.10 -0.04 7.69 7.61 1figH1 ARG 40 H 0.07 0.61 0.11 -0.55 8.46 8.70 1figH1 ARG 40 HA 0.02 0.13 0.46 -0.75 4.34 4.19 1figH1 ARG 40 HB2 0.06 -0.16 0.21 -0.04 1.90 1.97 1figH1 ARG 40 HB3 0.04 0.12 -0.02 -0.04 1.80 1.90 1figH1 ARG 40 HG2 0.09 0.05 -0.03 -0.04 1.67 1.74 1figH1 ARG 40 HG3 0.07 -0.08 0.04 -0.04 1.67 1.65 1figH1 ARG 40 HD2 0.05 0.02 0.04 -0.04 3.22 3.30 1figH1 ARG 40 HD3 0.07 0.07 0.00 -0.04 3.22 3.32 1figH1 ASN 41 H 0.02 0.20 0.17 -0.55 8.53 8.37 1figH1 ASN 41 HA 0.01 0.03 0.49 -0.75 4.76 4.53 1figH1 ASN 41 HB2 0.01 0.26 0.26 -0.04 2.88 3.37 1figH1 ASN 41 HB3 0.02 -0.04 0.22 -0.04 2.79 2.95 1figH1 ASN 41 HD21 0.04 -0.07 0.04 -0.04 7.03 7.01 1figH1 ASN 41 HD22 0.02 0.24 0.12 -0.04 7.74 8.08 1figH1 GLY 42 H 0.02 0.12 0.19 -0.55 8.43 8.22 1figH1 GLY 42 HA2 0.02 0.01 0.34 -0.51 4.01 3.86 1figH1 GLY 42 HA3 0.03 0.01 0.34 -0.51 4.01 3.87 1figH1 LYS 43 H 0.03 0.31 -0.85 -0.55 8.42 7.36 1figH1 LYS 43 HA 0.03 0.18 0.91 -0.75 4.32 4.70 1figH1 LYS 43 HB2 0.05 -0.10 0.03 -0.04 1.87 1.80 1figH1 LYS 43 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 1figH1 LYS 43 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.31 1figH1 LYS 43 HG3 0.03 0.28 -0.34 -0.04 1.46 1.39 1figH1 LYS 43 HD2 0.04 -0.09 -0.00 -0.04 1.69 1.60 1figH1 LYS 43 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1figH1 LYS 43 HE2 0.03 0.19 0.06 -0.04 2.99 3.23 1figH1 LYS 43 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 1figH1 SER 44 H 0.06 0.16 0.17 -0.55 8.46 8.31 1figH1 SER 44 HA 0.06 0.21 0.98 -0.75 4.49 4.99 1figH1 SER 44 HB2 0.05 0.01 -0.06 -0.04 3.95 3.92 1figH1 SER 44 HB3 0.07 -0.01 0.04 -0.04 3.93 3.99 1figH1 LEU 45 H 0.10 0.11 0.21 -0.55 8.37 8.24 1figH1 LEU 45 HA 0.16 0.27 0.85 -0.75 4.35 4.87 1figH1 LEU 45 HB2 0.16 -0.01 0.09 -0.04 1.64 1.84 1figH1 LEU 45 HB3 0.24 0.01 0.10 -0.04 1.64 1.95 1figH1 LEU 45 HG 0.10 -0.06 0.04 -0.04 1.64 1.69 1figH1 LEU 45 HD13 0.13 0.01 -0.01 -0.04 0.93 1.01 1figH1 LEU 45 HD23 0.17 -0.00 -0.11 -0.04 0.89 0.91 1figH1 GLU 46 H 0.21 0.56 0.41 -0.55 8.60 9.23 1figH1 GLU 46 HA 0.22 0.03 0.29 -0.75 4.29 4.08 1figH1 GLU 46 HB2 0.27 -0.06 0.15 -0.04 2.09 2.40 1figH1 GLU 46 HB3 0.19 0.13 0.22 -0.04 1.99 2.49 1figH1 GLU 46 HG2 0.17 0.04 -0.27 -0.04 2.34 2.25 1figH1 GLU 46 HG3 0.21 -0.03 -0.19 -0.04 2.34 2.29 1figH1 TRP 47 H 0.40 0.25 0.19 -0.55 7.97 8.27 1figH1 TRP 47 HA 0.06 0.13 0.92 -0.75 4.62 4.97 1figH1 TRP 47 HB2 0.10 -0.01 -0.19 -0.04 3.23 3.10 1figH1 TRP 47 HB3 0.11 0.01 0.02 -0.04 3.23 3.33 1figH1 TRP 47 HD1 0.02 -0.02 -0.17 -0.04 7.22 7.01 1figH1 TRP 47 HE1 0.01 -0.04 -0.17 -0.04 10.20 9.95 1figH1 TRP 47 HE3 0.13 0.00 -0.27 -0.04 7.59 7.42 1figH1 TRP 47 HZ2 0.02 -0.03 -0.20 -0.04 7.44 7.19 1figH1 TRP 47 HZ3 0.12 0.04 -0.32 -0.04 7.13 6.93 1figH1 TRP 47 HH2 0.06 -0.03 -0.25 -0.04 7.19 6.93 1figH1 ILE 48 H -0.45 0.43 0.32 -0.55 8.25 8.01 1figH1 ILE 48 HA -0.34 0.05 0.72 -0.75 4.18 3.86 1figH1 ILE 48 HB -0.28 0.12 0.35 -0.04 1.89 2.03 1figH1 ILE 48 HG12 -1.00 -0.02 -0.07 -0.04 1.49 0.35 1figH1 ILE 48 HG13 -0.36 -0.15 -0.14 -0.04 1.21 0.52 1figH1 ILE 48 HG23 -0.21 -0.01 -0.05 -0.04 0.93 0.62 1figH1 ILE 48 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 1figH1 GLY 49 H -0.87 0.37 0.37 -0.55 8.43 7.75 1figH1 GLY 49 HA2 -1.48 0.00 0.33 -0.51 4.01 2.35 1figH1 GLY 49 HA3 -0.43 0.16 0.65 -0.51 4.01 3.87 1figH1 ASN 50 H -0.29 0.34 0.35 -0.55 8.53 8.38 1figH1 ASN 50 HA -0.06 0.29 0.98 -0.75 4.76 5.21 1figH1 ASN 50 HB2 0.05 -0.04 -0.11 -0.04 2.88 2.74 1figH1 ASN 50 HB3 0.12 -0.03 -0.18 -0.04 2.79 2.66 1figH1 ASN 50 HD21 0.23 0.01 -0.11 -0.04 7.03 7.11 1figH1 ASN 50 HD22 0.27 0.00 -0.17 -0.04 7.74 7.81 1figH1 ILE 51 H 0.06 0.36 0.22 -0.55 8.25 8.34 1figH1 ILE 51 HA -0.03 0.57 0.96 -0.75 4.18 4.93 1figH1 ILE 51 HB -0.02 0.08 -0.10 -0.04 1.89 1.81 1figH1 ILE 51 HG12 0.07 -0.15 -0.35 -0.04 1.49 1.01 1figH1 ILE 51 HG13 0.07 0.01 -0.63 -0.04 1.21 0.62 1figH1 ILE 51 HG23 0.16 -0.02 0.01 -0.04 0.93 1.04 1figH1 ILE 51 HD13 0.02 0.03 -0.05 -0.04 0.88 0.84 1figH1 ASP 52 H 0.04 0.23 0.15 -0.55 8.40 8.29 1figH1 ASP 52 HA 0.11 0.22 0.47 -0.75 4.63 4.68 1figH1 ASP 52 HB2 0.11 -0.07 0.15 -0.04 2.71 2.85 1figH1 ASP 52 HB3 0.12 0.18 0.14 -0.04 2.70 3.10 1figH1 PRO 52 HA 0.07 0.13 0.50 -0.51 4.44 4.63 1figH1 PRO 52 HB2 -0.01 0.01 0.15 -0.04 2.28 2.39 1figH1 PRO 52 HB3 -0.01 0.10 0.17 -0.04 2.02 2.24 1figH1 PRO 52 HG2 0.00 -0.02 0.01 -0.04 2.03 1.99 1figH1 PRO 52 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1figH1 PRO 52 HD2 0.13 0.16 0.14 -0.04 3.68 4.07 1figH1 PRO 52 HD3 0.11 0.26 0.35 -0.04 3.65 4.32 1figH1 TYR 53 H 0.11 0.60 -0.27 -0.55 8.29 8.18 1figH1 TYR 53 HA -0.11 0.06 0.47 -0.75 4.56 4.23 1figH1 TYR 53 HB2 -0.09 0.13 -0.62 -0.04 3.06 2.45 1figH1 TYR 53 HB3 -0.16 -0.21 -0.09 -0.04 2.98 2.48 1figH1 TYR 53 HD2 -0.23 0.01 0.01 -0.04 7.15 6.89 1figH1 TYR 53 HE2 -0.17 -0.01 -0.01 -0.04 6.85 6.63 1figH1 TYR 54 H 0.13 0.03 0.03 -0.55 8.29 7.93 1figH1 TYR 54 HA -0.11 0.20 0.74 -0.75 4.56 4.63 1figH1 TYR 54 HB2 -0.00 -0.05 0.03 -0.04 3.06 3.00 1figH1 TYR 54 HB3 -0.05 -0.05 0.15 -0.04 2.98 3.00 1figH1 TYR 54 HD2 -0.05 -0.00 -0.01 -0.04 7.15 7.05 1figH1 TYR 54 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1figH1 GLY 55 H 0.10 0.11 0.10 -0.55 8.43 8.19 1figH1 GLY 55 HA2 0.05 0.30 0.48 -0.51 4.01 4.33 1figH1 GLY 55 HA3 0.03 0.01 0.32 -0.51 4.01 3.87 1figH1 GLY 56 H 0.07 0.10 -0.11 -0.55 8.43 7.94 1figH1 GLY 56 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 1figH1 GLY 56 HA3 0.03 -0.03 0.33 -0.51 4.01 3.82 1figH1 THR 57 H -0.06 0.17 0.14 -0.55 8.28 7.98 1figH1 THR 57 HA -0.32 0.51 0.77 -0.75 4.39 4.59 1figH1 THR 57 HB -0.86 -0.04 0.05 -0.04 4.32 3.42 1figH1 THR 57 HG23 -0.26 0.04 0.08 -0.04 1.22 1.03 1figH1 ASN 58 H -0.19 0.22 0.19 -0.55 8.53 8.21 1figH1 ASN 58 HA 0.04 0.12 0.69 -0.75 4.76 4.85 1figH1 ASN 58 HB2 0.20 -0.08 0.11 -0.04 2.88 3.08 1figH1 ASN 58 HB3 0.19 0.06 0.08 -0.04 2.79 3.08 1figH1 ASN 58 HD21 0.06 -0.00 -0.08 -0.04 7.03 6.96 1figH1 ASN 58 HD22 0.03 0.04 -0.18 -0.04 7.74 7.58 1figH1 PHE 59 H 0.18 0.19 0.12 -0.55 8.34 8.28 1figH1 PHE 59 HA -0.12 0.15 1.26 -0.75 4.62 5.16 1figH1 PHE 59 HB2 0.03 -0.09 -0.03 -0.04 3.15 3.03 1figH1 PHE 59 HB3 0.04 0.21 -0.09 -0.04 3.06 3.17 1figH1 PHE 59 HD2 -0.07 0.04 0.00 -0.04 7.28 7.21 1figH1 PHE 59 HE2 -0.09 -0.05 -0.08 -0.04 7.38 7.12 1figH1 PHE 59 HZ -0.08 -0.16 -0.14 -0.04 7.32 6.89 1figH1 ASN 60 H 0.22 0.80 0.45 -0.55 8.53 9.45 1figH1 ASN 60 HA 0.40 0.07 0.47 -0.75 4.76 4.94 1figH1 ASN 60 HB2 0.41 0.11 0.16 -0.04 2.88 3.53 1figH1 ASN 60 HB3 0.41 -0.14 0.36 -0.04 2.79 3.37 1figH1 ASN 60 HD21 0.21 -0.00 -0.08 -0.04 7.03 7.11 1figH1 ASN 60 HD22 0.26 0.09 0.06 -0.04 7.74 8.10 1figH1 PRO 61 HA 0.08 0.10 0.47 -0.51 4.44 4.58 1figH1 PRO 61 HB2 0.07 0.01 0.23 -0.04 2.28 2.55 1figH1 PRO 61 HB3 0.09 0.02 0.13 -0.04 2.02 2.23 1figH1 PRO 61 HG2 0.12 0.01 0.10 -0.04 2.03 2.22 1figH1 PRO 61 HG3 0.11 0.02 0.11 -0.04 2.03 2.23 1figH1 PRO 61 HD2 0.25 0.05 0.29 -0.04 3.68 4.23 1figH1 PRO 61 HD3 0.18 0.22 0.21 -0.04 3.65 4.23 1figH1 LYS 62 H 0.05 0.75 -0.19 -0.55 8.42 8.48 1figH1 LYS 62 HA -0.08 0.07 0.46 -0.75 4.32 4.01 1figH1 LYS 62 HB2 -0.06 0.05 -0.07 -0.04 1.87 1.75 1figH1 LYS 62 HB3 -0.24 -0.03 -0.03 -0.04 1.79 1.45 1figH1 LYS 62 HG2 -0.34 -0.01 -0.02 -0.04 1.46 1.05 1figH1 LYS 62 HG3 -0.16 0.00 0.06 -0.04 1.46 1.32 1figH1 LYS 62 HD2 -0.21 -0.01 -0.03 -0.04 1.69 1.40 1figH1 LYS 62 HD3 -0.82 0.00 -0.09 -0.04 1.68 0.72 1figH1 LYS 62 HE2 -0.47 -0.01 -0.07 -0.04 2.99 2.41 1figH1 LYS 62 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 1figH1 PHE 63 H 0.17 0.17 0.06 -0.55 8.34 8.19 1figH1 PHE 63 HA -0.08 0.07 0.62 -0.75 4.62 4.48 1figH1 PHE 63 HB2 -0.00 0.07 0.37 -0.04 3.15 3.55 1figH1 PHE 63 HB3 -0.09 -0.03 0.10 -0.04 3.06 3.00 1figH1 PHE 63 HD2 0.02 0.03 0.01 -0.04 7.28 7.30 1figH1 PHE 63 HE2 0.07 0.00 -0.07 -0.04 7.38 7.34 1figH1 PHE 63 HZ 0.08 0.01 -0.10 -0.04 7.32 7.27 1figH1 LYS 64 H -0.10 0.68 0.41 -0.55 8.42 8.86 1figH1 LYS 64 HA -0.40 0.09 0.51 -0.75 4.32 3.77 1figH1 LYS 64 HB2 -0.08 0.05 -0.04 -0.04 1.87 1.76 1figH1 LYS 64 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.65 1figH1 LYS 64 HG2 -0.16 0.01 0.01 -0.04 1.46 1.28 1figH1 LYS 64 HG3 -0.06 0.18 -0.55 -0.04 1.46 0.99 1figH1 LYS 64 HD2 0.02 -0.05 -0.16 -0.04 1.69 1.46 1figH1 LYS 64 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.52 1figH1 LYS 64 HE2 0.13 0.04 -0.17 -0.04 2.99 2.95 1figH1 LYS 64 HE3 0.07 -0.03 -0.07 -0.04 2.99 2.92 1figH1 GLY 65 H -0.18 0.23 0.07 -0.55 8.43 8.01 1figH1 GLY 65 HA2 -0.06 0.03 0.37 -0.51 4.01 3.84 1figH1 GLY 65 HA3 -0.06 0.19 0.57 -0.51 4.01 4.21 1figH1 LYS 66 H -0.04 0.26 -0.38 -0.55 8.42 7.71 1figH1 LYS 66 HA -0.02 0.06 0.80 -0.75 4.32 4.41 1figH1 LYS 66 HB2 0.14 -0.01 0.08 -0.04 1.87 2.04 1figH1 LYS 66 HB3 0.03 -0.06 0.21 -0.04 1.79 1.93 1figH1 LYS 66 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1figH1 LYS 66 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 1figH1 LYS 66 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1figH1 LYS 66 HD3 0.12 -0.05 0.00 -0.04 1.68 1.71 1figH1 LYS 66 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1figH1 LYS 66 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1figH1 ALA 67 H -0.09 0.13 -0.70 -0.55 8.40 7.19 1figH1 ALA 67 HA -0.11 0.06 0.64 -0.75 4.34 4.18 1figH1 ALA 67 HB3 -0.20 0.01 -0.31 -0.04 1.41 0.87 1figH1 THR 68 H -0.06 0.26 -0.03 -0.55 8.28 7.90 1figH1 THR 68 HA 0.04 0.14 0.62 -0.75 4.39 4.44 1figH1 THR 68 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1figH1 THR 68 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 1figH1 LEU 69 H 0.14 0.21 -0.05 -0.55 8.37 8.13 1figH1 LEU 69 HA -0.21 0.43 0.94 -0.75 4.35 4.75 1figH1 LEU 69 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 1figH1 LEU 69 HB3 -0.06 0.01 -0.07 -0.04 1.64 1.48 1figH1 LEU 69 HG -0.49 0.15 0.05 -0.04 1.64 1.31 1figH1 LEU 69 HD13 -0.19 -0.02 -0.16 -0.04 0.93 0.51 1figH1 LEU 69 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.53 1figH1 THR 70 H 0.03 0.27 0.11 -0.55 8.28 8.14 1figH1 THR 70 HA 0.02 0.15 0.72 -0.75 4.39 4.53 1figH1 THR 70 HB -0.06 -0.00 -0.15 -0.04 4.32 4.07 1figH1 THR 70 HG23 -0.02 0.05 0.04 -0.04 1.22 1.25 1figH1 VAL 71 H 0.04 0.17 0.12 -0.55 8.24 8.02 1figH1 VAL 71 HA 0.13 0.60 0.96 -0.75 4.13 5.07 1figH1 VAL 71 HB 0.08 -0.05 -0.10 -0.04 2.12 2.01 1figH1 VAL 71 HG13 0.05 -0.06 -0.20 -0.04 0.97 0.71 1figH1 VAL 71 HG23 0.07 0.05 -0.17 -0.04 0.95 0.86 1figH1 ASP 72 H 0.07 0.35 0.22 -0.55 8.40 8.50 1figH1 ASP 72 HA -0.02 0.10 0.67 -0.75 4.63 4.63 1figH1 ASP 72 HB2 -0.03 -0.10 0.00 -0.04 2.71 2.54 1figH1 ASP 72 HB3 -0.08 0.04 -0.01 -0.04 2.70 2.61 1figH1 LYS 73 H -0.01 0.07 -0.01 -0.55 8.42 7.92 1figH1 LYS 73 HA 0.02 0.18 0.30 -0.75 4.32 4.08 1figH1 LYS 73 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 1figH1 LYS 73 HB3 -0.02 0.08 0.07 -0.04 1.79 1.88 1figH1 LYS 73 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 1figH1 LYS 73 HG3 -0.01 -0.12 0.13 -0.04 1.46 1.42 1figH1 LYS 73 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1figH1 LYS 73 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1figH1 LYS 73 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1figH1 LYS 73 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1figH1 SER 74 H 0.00 0.06 0.00 -0.55 8.46 7.97 1figH1 SER 74 HA 0.00 0.03 0.33 -0.75 4.49 4.10 1figH1 SER 74 HB2 0.01 0.08 0.07 -0.04 3.95 4.07 1figH1 SER 74 HB3 0.00 0.02 0.09 -0.04 3.93 3.99 1figH1 SER 75 H 0.02 0.12 -0.23 -0.55 8.46 7.82 1figH1 SER 75 HA 0.01 0.16 0.80 -0.75 4.49 4.70 1figH1 SER 75 HB2 0.03 -0.03 0.22 -0.04 3.95 4.13 1figH1 SER 75 HB3 0.01 0.04 0.13 -0.04 3.93 4.08 1figH1 SER 76 H 0.01 0.40 -0.01 -0.55 8.46 8.33 1figH1 SER 76 HA 0.02 0.12 0.39 -0.75 4.49 4.27 1figH1 SER 76 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.89 1figH1 SER 76 HB3 -0.03 0.03 0.18 -0.04 3.93 4.06 1figH1 THR 77 H 0.08 0.38 0.55 -0.55 8.28 8.74 1figH1 THR 77 HA 0.05 0.05 0.40 -0.75 4.39 4.15 1figH1 THR 77 HB 0.26 -0.06 0.15 -0.04 4.32 4.63 1figH1 THR 77 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1figH1 LEU 78 H 0.08 0.64 0.46 -0.55 8.37 9.00 1figH1 LEU 78 HA 0.20 0.19 0.79 -0.75 4.35 4.77 1figH1 LEU 78 HB2 0.27 -0.08 0.13 -0.04 1.64 1.92 1figH1 LEU 78 HB3 0.37 0.02 -0.04 -0.04 1.64 1.96 1figH1 LEU 78 HG 0.13 -0.10 0.03 -0.04 1.64 1.66 1figH1 LEU 78 HD13 0.11 0.02 -0.16 -0.04 0.93 0.86 1figH1 LEU 78 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1figH1 TYR 79 H 0.22 0.31 0.28 -0.55 8.29 8.54 1figH1 TYR 79 HA -0.04 0.25 1.06 -0.75 4.56 5.08 1figH1 TYR 79 HB2 -0.05 0.09 0.18 -0.04 3.06 3.24 1figH1 TYR 79 HB3 -0.09 -0.00 0.04 -0.04 2.98 2.88 1figH1 TYR 79 HD2 -0.01 0.11 -0.16 -0.04 7.15 7.05 1figH1 TYR 79 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.67 1figH1 MET 80 H -0.24 0.69 0.32 -0.55 8.47 8.69 1figH1 MET 80 HA -0.41 0.31 0.80 -0.75 4.52 4.47 1figH1 MET 80 HB2 -1.99 0.03 -0.19 -0.04 2.15 -0.05 1figH1 MET 80 HB3 -1.03 -0.05 -0.02 -0.04 2.03 0.90 1figH1 MET 80 HG2 -0.49 -0.01 -0.16 -0.04 2.63 1.92 1figH1 MET 80 HG3 -0.57 -0.03 -0.02 -0.04 2.56 1.91 1figH1 MET 80 HE3 -0.69 -0.00 -0.10 -0.04 2.10 1.26 1figH1 HIS 81 H -0.11 0.20 0.11 -0.55 8.41 8.07 1figH1 HIS 81 HA -0.14 0.24 0.88 -0.75 4.63 4.86 1figH1 HIS 81 HB2 -0.06 0.05 -0.12 -0.04 3.26 3.09 1figH1 HIS 81 HB3 -0.09 -0.04 0.05 -0.04 3.20 3.09 1figH1 HIS 81 HD2 -0.03 0.00 -0.08 -0.04 6.97 6.81 1figH1 HIS 81 HE1 -0.04 -0.03 -0.14 -0.04 7.75 7.50 1figH1 LEU 82 H -0.02 0.29 -0.25 -0.55 8.37 7.85 1figH1 LEU 82 HA 0.02 -0.00 0.32 -0.75 4.35 3.93 1figH1 LEU 82 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.67 1figH1 LEU 82 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.52 1figH1 LEU 82 HG -0.04 0.06 -0.08 -0.04 1.64 1.54 1figH1 LEU 82 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1figH1 LEU 82 HD23 -0.05 -0.03 -0.34 -0.04 0.89 0.43 1figH1 THR 82 H -0.07 0.28 0.23 -0.55 8.28 8.17 1figH1 THR 82 HA -0.13 0.17 0.78 -0.75 4.39 4.46 1figH1 THR 82 HB -0.02 0.06 -0.06 -0.04 4.32 4.26 1figH1 THR 82 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1figH1 SER 82 H -0.03 0.33 0.07 -0.55 8.46 8.27 1figH1 SER 82 HA -0.01 0.07 0.29 -0.75 4.49 4.08 1figH1 SER 82 HB2 -0.01 0.18 0.04 -0.04 3.95 4.12 1figH1 SER 82 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 1figH1 LEU 82 H -0.02 0.29 -0.25 -0.55 8.37 7.85 1figH1 LEU 82 HA 0.02 -0.00 0.32 -0.75 4.35 3.93 1figH1 LEU 82 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.67 1figH1 LEU 82 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.52 1figH1 LEU 82 HG -0.04 0.06 -0.08 -0.04 1.64 1.54 1figH1 LEU 82 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1figH1 LEU 82 HD23 -0.05 -0.03 -0.34 -0.04 0.89 0.43 1figH1 GLN 83 H 0.04 0.25 0.28 -0.55 8.47 8.49 1figH1 GLN 83 HA 0.02 0.07 0.70 -0.75 4.36 4.39 1figH1 GLN 83 HB2 0.01 0.20 -0.05 -0.04 2.15 2.27 1figH1 GLN 83 HB3 0.02 0.01 0.18 -0.04 2.02 2.19 1figH1 GLN 83 HG2 0.02 -0.09 -0.08 -0.04 2.40 2.21 1figH1 GLN 83 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1figH1 GLN 83 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1figH1 GLN 83 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1figH1 SER 84 H 0.03 0.21 0.14 -0.55 8.46 8.29 1figH1 SER 84 HA 0.05 0.11 0.34 -0.75 4.49 4.23 1figH1 SER 84 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 1figH1 SER 84 HB3 0.04 0.05 0.15 -0.04 3.93 4.14 1figH1 GLU 85 H 0.04 0.21 -0.11 -0.55 8.60 8.19 1figH1 GLU 85 HA 0.04 0.29 1.10 -0.75 4.29 4.97 1figH1 GLU 85 HB2 0.05 0.02 -0.01 -0.04 2.09 2.12 1figH1 GLU 85 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1figH1 GLU 85 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1figH1 GLU 85 HG3 0.03 -0.05 -0.28 -0.04 2.34 2.01 1figH1 ASP 86 H 0.07 0.58 0.23 -0.55 8.40 8.73 1figH1 ASP 86 HA 0.13 0.12 0.56 -0.75 4.63 4.68 1figH1 ASP 86 HB2 0.09 0.00 0.08 -0.04 2.71 2.84 1figH1 ASP 86 HB3 0.17 0.00 -0.01 -0.04 2.70 2.82 1figH1 SER 87 H 0.05 0.01 -0.60 -0.55 8.46 7.37 1figH1 SER 87 HA 0.04 0.10 0.23 -0.75 4.49 4.10 1figH1 SER 87 HB2 0.03 0.07 0.20 -0.04 3.95 4.21 1figH1 SER 87 HB3 0.03 -0.05 0.14 -0.04 3.93 4.01 1figH1 ALA 88 H -0.07 0.43 0.37 -0.55 8.40 8.59 1figH1 ALA 88 HA -0.08 0.01 0.56 -0.75 4.34 4.08 1figH1 ALA 88 HB3 -0.13 0.10 -0.02 -0.04 1.41 1.32 1figH1 VAL 89 H -0.22 0.25 0.22 -0.55 8.24 7.93 1figH1 VAL 89 HA -0.24 0.24 1.12 -0.75 4.13 4.49 1figH1 VAL 89 HB -0.23 -0.00 0.07 -0.04 2.12 1.91 1figH1 VAL 89 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 1figH1 VAL 89 HG23 -0.19 -0.00 -0.10 -0.04 0.95 0.62 1figH1 TYR 90 H -0.15 0.42 0.36 -0.55 8.29 8.37 1figH1 TYR 90 HA -0.03 0.20 0.99 -0.75 4.56 4.96 1figH1 TYR 90 HB2 0.08 -0.04 0.03 -0.04 3.06 3.08 1figH1 TYR 90 HB3 0.30 0.02 0.02 -0.04 2.98 3.28 1figH1 TYR 90 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 1figH1 TYR 90 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.67 1figH1 TYR 91 H 0.19 0.39 0.31 -0.55 8.29 8.64 1figH1 TYR 91 HA -0.07 0.23 1.04 -0.75 4.56 5.01 1figH1 TYR 91 HB2 0.07 -0.11 0.02 -0.04 3.06 3.00 1figH1 TYR 91 HB3 0.03 0.02 0.09 -0.04 2.98 3.07 1figH1 TYR 91 HD2 0.22 -0.05 -0.13 -0.04 7.15 7.15 1figH1 TYR 91 HE2 0.08 0.04 -0.08 -0.04 6.85 6.86 1figH1 CYS 92 H -0.10 0.24 0.30 -0.55 8.50 8.39 1figH1 CYS 92 HA -0.89 0.19 0.57 -0.75 4.58 3.69 1figH1 CYS 92 HB2 -0.80 0.06 -0.18 -0.04 2.97 2.01 1figH1 CYS 92 HB3 -0.30 -0.08 0.03 -0.04 2.97 2.58 1figH1 ALA 93 H -0.44 0.15 0.31 -0.55 8.40 7.87 1figH1 ALA 93 HA -0.28 0.28 0.96 -0.75 4.34 4.54 1figH1 ALA 93 HB3 -1.26 -0.03 -0.08 -0.04 1.41 -0.00 1figH1 ARG 94 H -0.01 0.09 0.06 -0.55 8.46 8.05 1figH1 ARG 94 HA -0.05 0.15 1.00 -0.75 4.34 4.68 1figH1 ARG 94 HB2 0.14 0.07 -0.22 -0.04 1.90 1.85 1figH1 ARG 94 HB3 0.19 0.06 0.04 -0.04 1.80 2.05 1figH1 ARG 94 HG2 0.17 -0.07 -0.46 -0.04 1.67 1.27 1figH1 ARG 94 HG3 0.22 0.08 -0.01 -0.04 1.67 1.91 1figH1 ARG 94 HD2 -0.49 -0.05 -0.11 -0.04 3.22 2.52 1figH1 ARG 94 HD3 -0.18 0.04 -0.08 -0.04 3.22 2.95 1figH1 ARG 95 H -0.27 0.25 0.19 -0.55 8.46 8.07 1figH1 ARG 95 HA -0.05 -0.07 0.80 -0.75 4.34 4.26 1figH1 ARG 95 HB2 -0.06 0.15 -0.14 -0.04 1.90 1.81 1figH1 ARG 95 HB3 -0.10 -0.07 0.04 -0.04 1.80 1.63 1figH1 ARG 95 HG2 -0.33 -0.17 0.12 -0.04 1.67 1.25 1figH1 ARG 95 HG3 -0.54 0.05 0.19 -0.04 1.67 1.33 1figH1 ARG 95 HD2 0.06 0.33 -0.17 -0.04 3.22 3.40 1figH1 ARG 95 HD3 0.09 0.04 -0.18 -0.04 3.22 3.13 1figH1 ARG 96 H -0.08 -0.03 0.26 -0.55 8.46 8.05 1figH1 ARG 96 HA -0.39 0.22 0.66 -0.75 4.34 4.08 1figH1 ARG 96 HB2 -0.11 0.03 0.14 -0.04 1.90 1.92 1figH1 ARG 96 HB3 -0.10 -0.09 0.20 -0.04 1.80 1.77 1figH1 ARG 96 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.55 1figH1 ARG 96 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 1figH1 ARG 96 HD2 -0.07 0.04 0.05 -0.04 3.22 3.20 1figH1 ARG 96 HD3 -0.03 -0.00 0.03 -0.04 3.22 3.18 1figH1 ASP 97 H -0.05 -0.11 0.21 -0.55 8.40 7.90 1figH1 ASP 97 HA 0.02 0.40 0.69 -0.75 4.63 4.98 1figH1 ASP 97 HB2 -0.03 0.00 0.15 -0.04 2.71 2.79 1figH1 ASP 97 HB3 -0.01 -0.15 0.18 -0.04 2.70 2.68 1figH1 GLY 98 H 0.01 0.24 0.06 -0.55 8.43 8.19 1figH1 GLY 98 HA2 0.06 0.17 0.68 -0.51 4.01 4.41 1figH1 GLY 98 HA3 0.03 0.10 0.41 -0.51 4.01 4.04 1figH1 ASN 99 H -0.01 -0.04 -0.25 -0.55 8.53 7.68 1figH1 ASN 99 HA -0.01 0.25 0.83 -0.75 4.76 5.07 1figH1 ASN 99 HB2 -0.04 0.13 0.19 -0.04 2.88 3.11 1figH1 ASN 99 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.79 1figH1 ASN 99 HD21 -0.06 -0.20 0.09 -0.04 7.03 6.82 1figH1 ASN 99 HD22 -0.05 0.48 0.14 -0.04 7.74 8.26 1figH1 TYR 100 H 0.10 -0.00 -0.60 -0.55 8.29 7.24 1figH1 TYR 100 HA -0.14 -0.06 0.12 -0.75 4.56 3.73 1figH1 TYR 100 HB2 -0.08 0.01 -0.07 -0.04 3.06 2.88 1figH1 TYR 100 HB3 -0.13 0.07 -0.05 -0.04 2.98 2.83 1figH1 TYR 100 HD2 -0.10 0.01 0.03 -0.04 7.15 7.05 1figH1 TYR 100 HE2 -0.08 -0.00 -0.03 -0.04 6.85 6.69 1figH1 GLY 100 H -0.34 0.04 -0.51 -0.55 8.43 7.07 1figH1 GLY 100 HA2 -1.31 -0.11 0.49 -0.51 4.01 2.58 1figH1 GLY 100 HA3 -0.35 0.10 0.20 -0.51 4.01 3.46 1figH1 PHE 100 H -0.95 0.13 0.06 -0.55 8.34 7.03 1figH1 PHE 100 HA -0.08 0.03 0.08 -0.75 4.62 3.90 1figH1 PHE 100 HB2 -0.74 0.09 -0.10 -0.04 3.15 2.36 1figH1 PHE 100 HB3 -0.32 -0.11 -0.09 -0.04 3.06 2.50 1figH1 PHE 100 HD2 -0.62 0.02 -0.15 -0.04 7.28 6.50 1figH1 PHE 100 HE2 -0.26 0.02 -0.13 -0.04 7.38 6.97 1figH1 PHE 100 HZ -0.18 0.02 -0.13 -0.04 7.32 7.00 1figH1 THR 101 H 0.08 0.25 0.24 -0.55 8.28 8.30 1figH1 THR 101 HA 0.08 0.18 0.74 -0.75 4.39 4.64 1figH1 THR 101 HB -0.39 -0.03 0.17 -0.04 4.32 4.03 1figH1 THR 101 HG23 -0.31 0.01 -0.03 -0.04 1.22 0.85 1figH1 TYR 102 H 0.19 0.14 0.14 -0.55 8.29 8.21 1figH1 TYR 102 HA 0.12 0.23 0.63 -0.75 4.56 4.78 1figH1 TYR 102 HB2 0.02 -0.12 0.18 -0.04 3.06 3.09 1figH1 TYR 102 HB3 0.03 0.08 0.03 -0.04 2.98 3.08 1figH1 TYR 102 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 1figH1 TYR 102 HE2 -0.12 0.03 -0.06 -0.04 6.85 6.66 1figH1 TRP 103 H 0.47 0.33 0.16 -0.55 7.97 8.38 1figH1 TRP 103 HA -0.05 0.11 1.02 -0.75 4.62 4.94 1figH1 TRP 103 HB2 -0.11 0.08 0.12 -0.04 3.23 3.28 1figH1 TRP 103 HB3 -0.18 0.00 0.23 -0.04 3.23 3.25 1figH1 TRP 103 HD1 0.02 -0.04 -0.61 -0.04 7.22 6.54 1figH1 TRP 103 HE1 0.07 0.47 -0.05 -0.04 10.20 10.65 1figH1 TRP 103 HE3 -0.92 0.05 -0.02 -0.04 7.59 6.65 1figH1 TRP 103 HZ2 0.10 0.00 -0.02 -0.04 7.44 7.48 1figH1 TRP 103 HZ3 -0.20 -0.02 -0.10 -0.04 7.13 6.77 1figH1 TRP 103 HH2 0.06 -0.02 -0.05 -0.04 7.19 7.13 1figH1 GLY 104 H 0.22 0.24 0.31 -0.55 8.43 8.66 1figH1 GLY 104 HA2 0.08 0.20 0.94 -0.51 4.01 4.72 1figH1 GLY 104 HA3 0.05 -0.11 0.44 -0.51 4.01 3.87 1figH1 GLN 105 H 0.05 0.06 0.17 -0.55 8.47 8.21 1figH1 GLN 105 HA 0.08 0.10 0.34 -0.75 4.36 4.13 1figH1 GLN 105 HB2 0.03 0.05 0.19 -0.04 2.15 2.37 1figH1 GLN 105 HB3 0.02 -0.07 0.28 -0.04 2.02 2.21 1figH1 GLN 105 HG2 0.00 0.14 0.21 -0.04 2.40 2.71 1figH1 GLN 105 HG3 0.00 -0.03 -0.12 -0.04 2.39 2.20 1figH1 GLN 105 HE21 -0.00 -0.02 0.10 -0.04 6.97 7.00 1figH1 GLN 105 HE22 -0.00 0.14 0.16 -0.04 7.69 7.96 1figH1 GLY 106 H 0.02 0.16 0.11 -0.55 8.43 8.17 1figH1 GLY 106 HA2 -0.11 0.21 0.88 -0.51 4.01 4.47 1figH1 GLY 106 HA3 -0.02 0.00 0.35 -0.51 4.01 3.82 1figH1 THR 107 H -0.15 0.46 0.05 -0.55 8.28 8.09 1figH1 THR 107 HA 0.03 0.07 0.61 -0.75 4.39 4.34 1figH1 THR 107 HB 0.19 -0.09 0.13 -0.04 4.32 4.50 1figH1 THR 107 HG23 0.13 -0.00 -0.19 -0.04 1.22 1.12 1figH1 LEU 108 H 0.02 0.11 0.12 -0.55 8.37 8.07 1figH1 LEU 108 HA -0.03 0.24 1.09 -0.75 4.35 4.90 1figH1 LEU 108 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1figH1 LEU 108 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.56 1figH1 LEU 108 HG -0.06 -0.04 -0.12 -0.04 1.64 1.38 1figH1 LEU 108 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.76 1figH1 LEU 108 HD23 -0.05 0.04 -0.12 -0.04 0.89 0.73 1figH1 VAL 109 H 0.01 0.75 0.36 -0.55 8.24 8.80 1figH1 VAL 109 HA 0.07 0.21 0.80 -0.75 4.13 4.45 1figH1 VAL 109 HB 0.30 0.09 0.09 -0.04 2.12 2.56 1figH1 VAL 109 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.86 1figH1 VAL 109 HG23 0.20 -0.04 -0.20 -0.04 0.95 0.88 1figH1 THR 110 H 0.04 0.55 0.33 -0.55 8.28 8.65 1figH1 THR 110 HA 0.02 0.10 0.64 -0.75 4.39 4.40 1figH1 THR 110 HB 0.01 -0.05 0.09 -0.04 4.32 4.32 1figH1 THR 110 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.17 1figH1 VAL 111 H 0.06 0.20 -0.03 -0.55 8.24 7.92 1figH1 VAL 111 HA 0.06 0.20 0.88 -0.75 4.13 4.52 1figH1 VAL 111 HB 0.05 -0.05 -0.06 -0.04 2.12 2.02 1figH1 VAL 111 HG13 0.04 -0.02 -0.45 -0.04 0.97 0.49 1figH1 VAL 111 HG23 0.06 -0.01 -0.47 -0.04 0.95 0.49 1figH1 SER 112 H 0.11 0.32 0.07 -0.55 8.46 8.42 1figH1 SER 112 HA 0.07 0.05 0.51 -0.75 4.49 4.37 1figH1 SER 112 HB2 0.13 0.04 -0.22 -0.04 3.95 3.86 1figH1 SER 112 HB3 0.25 -0.02 -0.12 -0.04 3.93 3.99 1figH1 ALA 113 H 0.05 0.16 0.11 -0.55 8.40 8.18 1figH1 ALA 113 HA 0.02 0.13 0.19 -0.75 4.34 3.92 1figH1 ALA 113 HB3 0.01 0.01 0.19 -0.04 1.41 1.57 1figH1 ALA 114 H -0.04 0.57 0.13 -0.55 8.40 8.51 1figH1 ALA 114 HA -0.17 0.10 0.77 -0.75 4.34 4.29 1figH1 ALA 114 HB3 -0.45 -0.00 -0.05 -0.04 1.41 0.87 1figH1 LYS 115 H -0.23 0.07 0.11 -0.55 8.42 7.81 1figH1 LYS 115 HA -0.10 0.05 0.39 -0.75 4.32 3.91 1figH1 LYS 115 HB2 -0.10 -0.07 0.14 -0.04 1.87 1.79 1figH1 LYS 115 HB3 -0.08 0.12 -0.04 -0.04 1.79 1.76 1figH1 LYS 115 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.40 1figH1 LYS 115 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 1figH1 LYS 115 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 1figH1 LYS 115 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 1figH1 LYS 115 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1figH1 LYS 115 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1figH1 THR 116 H -0.00 0.05 0.15 -0.55 8.28 7.93 1figH1 THR 116 HA 0.20 0.09 0.41 -0.75 4.39 4.34 1figH1 THR 116 HB 0.05 0.08 -0.02 -0.04 4.32 4.38 1figH1 THR 116 HG23 0.11 0.07 0.08 -0.04 1.22 1.44 1figH1 THR 117 H 0.25 0.46 0.19 -0.55 8.28 8.63 1figH1 THR 117 HA 0.10 0.18 0.89 -0.75 4.39 4.81 1figH1 THR 117 HB 0.26 -0.26 -0.06 -0.04 4.32 4.21 1figH1 THR 117 HG23 0.10 0.10 -0.05 -0.04 1.22 1.34 1figH1 PRO 118 HA 0.23 0.10 0.75 -0.51 4.44 5.00 1figH1 PRO 118 HB2 0.05 0.02 0.12 -0.04 2.28 2.43 1figH1 PRO 118 HB3 0.05 0.04 0.17 -0.04 2.02 2.24 1figH1 PRO 118 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 1figH1 PRO 118 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 1figH1 PRO 118 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 1figH1 PRO 118 HD3 0.06 0.13 -0.07 -0.04 3.65 3.73 1figH1 PRO 119 HA 0.16 0.23 0.34 -0.51 4.44 4.66 1figH1 PRO 119 HB2 -0.08 -0.08 -0.24 -0.04 2.28 1.84 1figH1 PRO 119 HB3 -0.15 0.06 -0.06 -0.04 2.02 1.83 1figH1 PRO 119 HG2 -0.04 -0.01 -0.14 -0.04 2.03 1.80 1figH1 PRO 119 HG3 -0.14 0.01 -0.15 -0.04 2.03 1.71 1figH1 PRO 119 HD2 0.20 0.07 0.22 -0.04 3.68 4.13 1figH1 PRO 119 HD3 0.08 0.16 0.06 -0.04 3.65 3.90 1figH1 SER 120 H -0.01 0.26 -0.20 -0.55 8.46 7.96 1figH1 SER 120 HA -0.23 0.15 0.67 -0.75 4.49 4.33 1figH1 SER 120 HB2 -0.10 -0.11 0.12 -0.04 3.95 3.81 1figH1 SER 120 HB3 -0.27 0.02 0.05 -0.04 3.93 3.69 1figH1 VAL 121 H -0.23 0.19 -0.10 -0.55 8.24 7.55 1figH1 VAL 121 HA -0.15 0.16 0.70 -0.75 4.13 4.09 1figH1 VAL 121 HB -0.15 -0.00 -0.02 -0.04 2.12 1.90 1figH1 VAL 121 HG13 -0.14 0.01 -0.18 -0.04 0.97 0.61 1figH1 VAL 121 HG23 -0.13 0.00 -0.13 -0.04 0.95 0.64 1figH1 TYR 122 H 0.02 0.57 0.30 -0.55 8.29 8.63 1figH1 TYR 122 HA -0.01 0.23 0.97 -0.75 4.56 5.01 1figH1 TYR 122 HB2 0.02 -0.09 -0.08 -0.04 3.06 2.87 1figH1 TYR 122 HB3 0.02 0.09 -0.09 -0.04 2.98 2.95 1figH1 TYR 122 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 1figH1 TYR 122 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 1figH1 PRO 123 HA 0.08 0.15 0.83 -0.51 4.44 4.99 1figH1 PRO 123 HB2 0.06 0.06 -0.04 -0.04 2.28 2.32 1figH1 PRO 123 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.88 1figH1 PRO 123 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 1figH1 PRO 123 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 1figH1 PRO 123 HD2 0.16 0.10 0.21 -0.04 3.68 4.11 1figH1 PRO 123 HD3 0.14 0.16 0.20 -0.04 3.65 4.11 1figH1 LEU 124 H 0.10 0.57 0.32 -0.55 8.37 8.82 1figH1 LEU 124 HA 0.04 0.16 1.01 -0.75 4.35 4.81 1figH1 LEU 124 HB2 0.07 -0.06 0.11 -0.04 1.64 1.72 1figH1 LEU 124 HB3 0.04 0.10 0.03 -0.04 1.64 1.77 1figH1 LEU 124 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 1figH1 LEU 124 HD13 0.03 0.02 -0.20 -0.04 0.93 0.74 1figH1 LEU 124 HD23 0.11 -0.04 -0.35 -0.04 0.89 0.57 1figH1 ALA 125 H 0.04 0.21 0.20 -0.55 8.40 8.30 1figH1 ALA 125 HA 0.06 0.13 0.75 -0.75 4.34 4.53 1figH1 ALA 125 HB3 0.08 0.00 -0.00 -0.04 1.41 1.45 1figH1 PRO 126 HA 0.03 0.20 0.86 -0.51 4.44 5.01 1figH1 PRO 126 HB2 0.04 0.03 0.09 -0.04 2.28 2.40 1figH1 PRO 126 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1figH1 PRO 126 HG2 0.09 0.06 0.10 -0.04 2.03 2.25 1figH1 PRO 126 HG3 0.04 0.11 0.03 -0.04 2.03 2.17 1figH1 PRO 126 HD2 0.11 0.00 0.15 -0.04 3.68 3.90 1figH1 PRO 126 HD3 0.11 0.11 0.23 -0.04 3.65 4.06 1figH1 GLY 127 H 0.07 0.27 0.17 -0.55 8.43 8.39 1figH1 GLY 127 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1figH1 GLY 127 HA3 0.03 0.09 0.38 -0.51 4.01 4.01 1figH1 SER 128 H 0.04 0.16 0.08 -0.55 8.46 8.20 1figH1 SER 128 HA 0.05 0.07 0.47 -0.75 4.49 4.32 1figH1 SER 128 HB2 0.02 0.01 0.22 -0.04 3.95 4.15 1figH1 SER 128 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 1figH1 ALA 129 H 0.05 0.30 0.22 -0.55 8.40 8.42 1figH1 ALA 129 HA 0.02 0.25 0.90 -0.75 4.34 4.75 1figH1 ALA 129 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.27 1figH1 ALA 130 H 0.02 0.29 0.15 -0.55 8.40 8.30 1figH1 ALA 130 HA 0.02 0.13 0.55 -0.75 4.34 4.29 1figH1 ALA 130 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1figH1 GLN 133 H 0.02 0.30 0.03 -0.55 8.47 8.27 1figH1 GLN 133 HA 0.01 0.16 0.88 -0.75 4.36 4.66 1figH1 GLN 133 HB2 0.01 0.02 -0.01 -0.04 2.15 2.12 1figH1 GLN 133 HB3 0.02 0.03 -0.26 -0.04 2.02 1.77 1figH1 GLN 133 HG2 0.02 0.04 -0.24 -0.04 2.40 2.18 1figH1 GLN 133 HG3 0.02 -0.01 -0.10 -0.04 2.39 2.27 1figH1 GLN 133 HE21 0.03 0.04 -0.09 -0.04 6.97 6.91 1figH1 GLN 133 HE22 0.02 0.18 -0.08 -0.04 7.69 7.78 1figH1 THR 134 H 0.01 0.15 0.09 -0.55 8.28 7.98 1figH1 THR 134 HA 0.00 0.03 0.42 -0.75 4.39 4.09 1figH1 THR 134 HB 0.00 0.05 -0.03 -0.04 4.32 4.31 1figH1 THR 134 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1figH1 ASN 135 H 0.01 0.45 0.28 -0.55 8.53 8.73 1figH1 ASN 135 HA 0.01 0.07 0.68 -0.75 4.76 4.77 1figH1 ASN 135 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 1figH1 ASN 135 HB3 0.00 0.07 -0.17 -0.04 2.79 2.66 1figH1 ASN 135 HD21 0.00 0.07 0.01 -0.04 7.03 7.08 1figH1 ASN 135 HD22 0.00 -0.09 0.03 -0.04 7.74 7.64 1figH1 SER 136 H 0.01 0.12 0.13 -0.55 8.46 8.18 1figH1 SER 136 HA 0.02 0.11 0.25 -0.75 4.49 4.12 1figH1 SER 136 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 1figH1 SER 136 HB3 0.01 0.02 0.24 -0.04 3.93 4.16 1figH1 MET 137 H 0.02 0.46 -0.05 -0.55 8.47 8.35 1figH1 MET 137 HA 0.04 -0.03 0.97 -0.75 4.52 4.74 1figH1 MET 137 HB2 0.01 -0.05 -0.13 -0.04 2.15 1.95 1figH1 MET 137 HB3 0.01 0.02 0.07 -0.04 2.03 2.08 1figH1 MET 137 HG2 0.01 0.06 -0.41 -0.04 2.63 2.24 1figH1 MET 137 HG3 0.02 -0.10 -0.12 -0.04 2.56 2.32 1figH1 MET 137 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 1figH1 VAL 138 H 0.07 0.10 0.24 -0.55 8.24 8.10 1figH1 VAL 138 HA 0.03 0.05 0.40 -0.75 4.13 3.86 1figH1 VAL 138 HB 0.14 0.03 0.12 -0.04 2.12 2.36 1figH1 VAL 138 HG13 0.27 0.01 0.05 -0.04 0.97 1.26 1figH1 VAL 138 HG23 0.18 0.00 -0.13 -0.04 0.95 0.97 1figH1 THR 139 H 0.00 0.18 0.15 -0.55 8.28 8.07 1figH1 THR 139 HA -0.11 0.07 0.97 -0.75 4.39 4.57 1figH1 THR 139 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 1figH1 THR 139 HG23 -0.06 0.08 -0.05 -0.04 1.22 1.15 1figH1 LEU 140 H -0.22 0.15 0.06 -0.55 8.37 7.81 1figH1 LEU 140 HA -0.12 0.14 0.63 -0.75 4.35 4.25 1figH1 LEU 140 HB2 -0.42 -0.08 0.01 -0.04 1.64 1.10 1figH1 LEU 140 HB3 -0.30 0.05 -0.15 -0.04 1.64 1.20 1figH1 LEU 140 HG -0.34 0.13 0.07 -0.04 1.64 1.46 1figH1 LEU 140 HD13 -0.59 0.00 -0.20 -0.04 0.93 0.10 1figH1 LEU 140 HD23 -0.99 -0.01 -0.04 -0.04 0.89 -0.19 1figH1 GLY 141 H 0.03 0.32 0.17 -0.55 8.43 8.39 1figH1 GLY 141 HA2 0.13 0.27 1.04 -0.51 4.01 4.93 1figH1 GLY 141 HA3 0.10 0.01 0.24 -0.51 4.01 3.86 1figH1 CYS 142 H 0.44 0.59 0.37 -0.55 8.50 9.35 1figH1 CYS 142 HA 0.15 0.21 0.87 -0.75 4.58 5.05 1figH1 CYS 142 HB2 -0.06 -0.04 -0.04 -0.04 2.97 2.79 1figH1 CYS 142 HB3 0.09 -0.04 0.03 -0.04 2.97 3.01 1figH1 LEU 143 H 0.11 0.52 0.28 -0.55 8.37 8.73 1figH1 LEU 143 HA 0.13 0.10 0.65 -0.75 4.35 4.47 1figH1 LEU 143 HB2 0.12 0.22 0.23 -0.04 1.64 2.17 1figH1 LEU 143 HB3 0.12 -0.05 -0.14 -0.04 1.64 1.53 1figH1 LEU 143 HG 0.18 0.01 -0.15 -0.04 1.64 1.64 1figH1 LEU 143 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.86 1figH1 LEU 143 HD23 0.20 -0.02 -0.13 -0.04 0.89 0.90 1figH1 VAL 144 H 0.13 0.57 0.01 -0.55 8.24 8.41 1figH1 VAL 144 HA -0.01 0.12 0.74 -0.75 4.13 4.23 1figH1 VAL 144 HB 0.05 -0.09 0.02 -0.04 2.12 2.06 1figH1 VAL 144 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.72 1figH1 VAL 144 HG23 -0.09 -0.03 -0.29 -0.04 0.95 0.49 1figH1 LYS 145 H 0.07 0.64 0.16 -0.55 8.42 8.73 1figH1 LYS 145 HA 0.13 0.03 0.49 -0.75 4.32 4.21 1figH1 LYS 145 HB2 0.37 0.02 0.14 -0.04 1.87 2.36 1figH1 LYS 145 HB3 0.14 0.03 0.11 -0.04 1.79 2.03 1figH1 LYS 145 HG2 0.10 -0.05 0.11 -0.04 1.46 1.57 1figH1 LYS 145 HG3 0.13 -0.02 0.09 -0.04 1.46 1.61 1figH1 LYS 145 HD2 0.18 -0.02 0.01 -0.04 1.69 1.82 1figH1 LYS 145 HD3 0.29 0.03 0.01 -0.04 1.68 1.97 1figH1 LYS 145 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.03 1figH1 LYS 145 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 1figH1 GLY 146 H 0.04 0.03 0.09 -0.55 8.43 8.04 1figH1 GLY 146 HA2 -0.25 0.32 0.21 -0.51 4.01 3.78 1figH1 GLY 146 HA3 -0.04 -0.07 0.21 -0.51 4.01 3.60 1figH1 TYR 147 H -0.76 0.46 0.25 -0.55 8.29 7.69 1figH1 TYR 147 HA 0.11 0.21 0.47 -0.75 4.56 4.60 1figH1 TYR 147 HB2 -0.05 0.07 -0.01 -0.04 3.06 3.03 1figH1 TYR 147 HB3 -0.02 -0.05 -0.22 -0.04 2.98 2.65 1figH1 TYR 147 HD2 -0.13 0.20 -0.25 -0.04 7.15 6.93 1figH1 TYR 147 HE2 -0.09 -0.10 -0.18 -0.04 6.85 6.44 1figH1 PHE 148 H 0.55 0.57 0.12 -0.55 8.34 9.02 1figH1 PHE 148 HA 0.18 -0.09 0.50 -0.75 4.62 4.46 1figH1 PHE 148 HB2 0.09 -0.01 -0.26 -0.04 3.15 2.94 1figH1 PHE 148 HB3 0.12 -0.03 0.04 -0.04 3.06 3.15 1figH1 PHE 148 HD2 0.09 -0.05 -0.17 -0.04 7.28 7.10 1figH1 PHE 148 HE2 0.08 0.00 -0.09 -0.04 7.38 7.33 1figH1 PHE 148 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 1figH1 PRO 149 HA -0.92 0.01 0.25 -0.51 4.44 3.27 1figH1 PRO 149 HB2 -0.25 0.21 -0.02 -0.04 2.28 2.19 1figH1 PRO 149 HB3 -0.63 -0.02 0.05 -0.04 2.02 1.38 1figH1 PRO 149 HG2 -0.02 0.02 -0.06 -0.04 2.03 1.93 1figH1 PRO 149 HG3 0.06 0.04 -0.10 -0.04 2.03 1.99 1figH1 PRO 149 HD2 0.11 0.09 0.08 -0.04 3.68 3.92 1figH1 PRO 149 HD3 0.10 0.19 0.24 -0.04 3.65 4.15 1figH1 GLU 150 H -0.64 0.12 0.07 -0.55 8.60 7.61 1figH1 GLU 150 HA -0.18 0.10 0.64 -0.75 4.29 4.10 1figH1 GLU 150 HB2 -1.27 -0.04 0.02 -0.04 2.09 0.75 1figH1 GLU 150 HB3 -0.50 0.02 0.03 -0.04 1.99 1.49 1figH1 GLU 150 HG2 -0.17 -0.00 -0.03 -0.04 2.34 2.09 1figH1 GLU 150 HG3 -0.15 0.03 -0.05 -0.04 2.34 2.13 1figH1 PRO 151 HA -0.15 -0.01 0.42 -0.51 4.44 4.19 1figH1 PRO 151 HB2 -0.08 0.30 0.07 -0.04 2.28 2.54 1figH1 PRO 151 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.89 1figH1 PRO 151 HG2 -0.03 0.03 -0.06 -0.04 2.03 1.94 1figH1 PRO 151 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 1figH1 PRO 151 HD2 -0.03 0.04 0.15 -0.04 3.68 3.80 1figH1 PRO 151 HD3 -0.07 0.11 0.22 -0.04 3.65 3.88 1figH1 VAL 152 H -0.18 0.20 0.22 -0.55 8.24 7.93 1figH1 VAL 152 HA -0.18 0.30 0.74 -0.75 4.13 4.23 1figH1 VAL 152 HB -0.52 -0.07 -0.02 -0.04 2.12 1.47 1figH1 VAL 152 HG13 -0.37 0.00 -0.10 -0.04 0.97 0.46 1figH1 VAL 152 HG23 -1.14 0.02 -0.12 -0.04 0.95 -0.33 1figH1 THR 153 H -0.13 0.29 0.22 -0.55 8.28 8.11 1figH1 THR 153 HA -0.08 0.10 0.65 -0.75 4.39 4.31 1figH1 THR 153 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 1figH1 THR 153 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.13 1figH1 VAL 154 H -0.07 0.16 0.11 -0.55 8.24 7.89 1figH1 VAL 154 HA -0.15 0.31 1.04 -0.75 4.13 4.58 1figH1 VAL 154 HB -0.05 -0.00 -0.11 -0.04 2.12 1.92 1figH1 VAL 154 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 1figH1 VAL 154 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.88 1figH1 THR 156 H -0.24 0.44 0.40 -0.55 8.28 8.32 1figH1 THR 156 HA 0.03 0.17 0.78 -0.75 4.39 4.61 1figH1 THR 156 HB -0.02 -0.04 -0.03 -0.04 4.32 4.19 1figH1 THR 156 HG23 -0.03 0.01 -0.28 -0.04 1.22 0.88 1figH1 TRP 157 H 0.18 0.29 0.12 -0.55 7.97 8.01 1figH1 TRP 157 HA -0.03 0.26 1.05 -0.75 4.62 5.14 1figH1 TRP 157 HB2 -0.03 -0.02 0.13 -0.04 3.23 3.26 1figH1 TRP 157 HB3 -0.04 0.04 0.07 -0.04 3.23 3.25 1figH1 TRP 157 HD1 -0.04 -0.03 -0.24 -0.04 7.22 6.87 1figH1 TRP 157 HE1 -0.02 -0.04 -0.29 -0.04 10.20 9.80 1figH1 TRP 157 HE3 -0.06 0.12 -0.11 -0.04 7.59 7.50 1figH1 TRP 157 HZ2 -0.01 0.04 -0.11 -0.04 7.44 7.32 1figH1 TRP 157 HZ3 -0.13 -0.08 -0.29 -0.04 7.13 6.59 1figH1 TRP 157 HH2 -0.07 0.03 -0.51 -0.04 7.19 6.60 1figH1 ASN 162 H 0.09 0.21 -0.06 -0.55 8.53 8.22 1figH1 ASN 162 HA 0.07 0.01 0.30 -0.75 4.76 4.38 1figH1 ASN 162 HB2 0.16 0.14 -0.36 -0.04 2.88 2.78 1figH1 ASN 162 HB3 0.08 -0.15 0.01 -0.04 2.79 2.69 1figH1 ASN 162 HD21 0.09 0.36 0.08 -0.04 7.03 7.52 1figH1 ASN 162 HD22 0.07 -0.03 0.05 -0.04 7.74 7.80 1figH1 SER 163 H 0.05 0.01 -0.85 -0.55 8.46 7.12 1figH1 SER 163 HA 0.03 0.03 0.21 -0.75 4.49 4.01 1figH1 SER 163 HB2 0.02 0.04 -0.20 -0.04 3.95 3.76 1figH1 SER 163 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 1figH1 GLY 164 H 0.04 0.45 -0.37 -0.55 8.43 8.00 1figH1 GLY 164 HA2 0.02 0.10 0.58 -0.51 4.01 4.20 1figH1 GLY 164 HA3 0.02 -0.02 0.29 -0.51 4.01 3.78 1figH1 SER 165 H 0.02 0.13 0.11 -0.55 8.46 8.18 1figH1 SER 165 HA 0.02 0.01 0.34 -0.75 4.49 4.10 1figH1 SER 165 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1figH1 SER 165 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 1figH1 LEU 166 H 0.04 0.22 -0.33 -0.55 8.37 7.75 1figH1 LEU 166 HA 0.01 0.11 0.57 -0.75 4.35 4.29 1figH1 LEU 166 HB2 0.06 -0.05 0.04 -0.04 1.64 1.65 1figH1 LEU 166 HB3 0.01 -0.09 0.05 -0.04 1.64 1.56 1figH1 LEU 166 HG 0.03 0.21 0.14 -0.04 1.64 1.98 1figH1 LEU 166 HD13 0.06 -0.03 -0.23 -0.04 0.93 0.68 1figH1 LEU 166 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1figH1 SER 167 H 0.00 0.29 -0.15 -0.55 8.46 8.06 1figH1 SER 167 HA 0.01 0.09 0.63 -0.75 4.49 4.47 1figH1 SER 167 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.09 1figH1 SER 167 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 1figH1 SER 168 H -0.08 0.14 -0.34 -0.55 8.46 7.64 1figH1 SER 168 HA -0.05 0.17 0.73 -0.75 4.49 4.59 1figH1 SER 168 HB2 -0.18 -0.10 0.06 -0.04 3.95 3.68 1figH1 SER 168 HB3 -0.09 0.29 0.29 -0.04 3.93 4.39 1figH1 GLY 169 H -0.09 0.16 0.07 -0.55 8.43 8.02 1figH1 GLY 169 HA2 -0.09 0.08 0.23 -0.51 4.01 3.72 1figH1 GLY 169 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.73 1figH1 VAL 171 H -0.16 0.47 0.28 -0.55 8.24 8.28 1figH1 VAL 171 HA -0.15 0.20 0.34 -0.75 4.13 3.77 1figH1 VAL 171 HB -0.09 -0.05 0.05 -0.04 2.12 2.00 1figH1 VAL 171 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.90 1figH1 VAL 171 HG23 -0.12 0.02 0.10 -0.04 0.95 0.91 1figH1 HIS 172 H -0.10 0.30 0.16 -0.55 8.41 8.22 1figH1 HIS 172 HA -0.20 0.07 0.26 -0.75 4.63 4.01 1figH1 HIS 172 HB2 -0.39 -0.08 0.12 -0.04 3.26 2.87 1figH1 HIS 172 HB3 -0.40 0.01 0.03 -0.04 3.20 2.80 1figH1 HIS 172 HD2 -0.07 -0.04 0.03 -0.04 6.97 6.84 1figH1 HIS 172 HE1 -0.05 -0.10 -0.15 -0.04 7.75 7.41 1figH1 THR 173 H -0.16 0.23 0.14 -0.55 8.28 7.94 1figH1 THR 173 HA -0.14 0.11 1.05 -0.75 4.39 4.66 1figH1 THR 173 HB -0.05 0.00 0.12 -0.04 4.32 4.35 1figH1 THR 173 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 1figH1 PHE 174 H 0.01 0.50 0.29 -0.55 8.34 8.59 1figH1 PHE 174 HA 0.05 0.10 0.71 -0.75 4.62 4.73 1figH1 PHE 174 HB2 0.06 0.03 0.16 -0.04 3.15 3.35 1figH1 PHE 174 HB3 0.04 0.02 0.05 -0.04 3.06 3.14 1figH1 PHE 174 HD2 0.05 -0.00 -0.19 -0.04 7.28 7.09 1figH1 PHE 174 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.20 1figH1 PHE 174 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.14 1figH1 PRO 175 HA 0.11 0.06 0.63 -0.51 4.44 4.72 1figH1 PRO 175 HB2 0.10 0.00 0.03 -0.04 2.28 2.37 1figH1 PRO 175 HB3 0.09 -0.01 0.16 -0.04 2.02 2.23 1figH1 PRO 175 HG2 0.07 0.03 0.09 -0.04 2.03 2.17 1figH1 PRO 175 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1figH1 PRO 175 HD2 0.12 0.08 0.24 -0.04 3.68 4.08 1figH1 PRO 175 HD3 0.05 0.22 -0.11 -0.04 3.65 3.77 1figH1 ALA 176 H 0.13 0.13 0.18 -0.55 8.40 8.29 1figH1 ALA 176 HA 0.12 0.30 1.02 -0.75 4.34 5.03 1figH1 ALA 176 HB3 0.28 -0.04 0.04 -0.04 1.41 1.66 1figH1 VAL 177 H 0.01 0.15 0.22 -0.55 8.24 8.08 1figH1 VAL 177 HA -0.04 0.18 0.81 -0.75 4.13 4.32 1figH1 VAL 177 HB -0.08 0.00 -0.24 -0.04 2.12 1.76 1figH1 VAL 177 HG13 -0.05 0.01 0.03 -0.04 0.97 0.91 1figH1 VAL 177 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 1figH1 LEU 178 H -0.28 0.17 0.04 -0.55 8.37 7.75 1figH1 LEU 178 HA -0.81 0.12 0.52 -0.75 4.35 3.42 1figH1 LEU 178 HB2 -0.73 -0.03 0.05 -0.04 1.64 0.89 1figH1 LEU 178 HB3 -0.26 -0.02 0.14 -0.04 1.64 1.46 1figH1 LEU 178 HG -0.18 0.22 -0.17 -0.04 1.64 1.46 1figH1 LEU 178 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1figH1 LEU 178 HD23 -0.06 0.00 -0.17 -0.04 0.89 0.61 1figH1 GLN 179 H -0.16 0.81 0.12 -0.55 8.47 8.69 1figH1 GLN 179 HA -0.08 0.13 0.28 -0.75 4.36 3.93 1figH1 GLN 179 HB2 -0.04 -0.05 0.11 -0.04 2.15 2.13 1figH1 GLN 179 HB3 -0.07 -0.06 0.02 -0.04 2.02 1.87 1figH1 GLN 179 HG2 -0.07 0.33 0.04 -0.04 2.40 2.66 1figH1 GLN 179 HG3 -0.04 -0.12 -0.14 -0.04 2.39 2.05 1figH1 GLN 179 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1figH1 GLN 179 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1figH1 SER 180 H -0.07 0.33 -0.37 -0.55 8.46 7.80 1figH1 SER 180 HA -0.03 0.07 0.47 -0.75 4.49 4.25 1figH1 SER 180 HB2 -0.01 -0.01 -0.09 -0.04 3.95 3.80 1figH1 SER 180 HB3 -0.02 0.15 -0.04 -0.04 3.93 3.98 1figH1 ASP 183 H -0.02 0.19 -0.17 -0.55 8.40 7.86 1figH1 ASP 183 HA 0.08 0.11 0.38 -0.75 4.63 4.46 1figH1 ASP 183 HB2 -0.00 0.05 -0.19 -0.04 2.71 2.52 1figH1 ASP 183 HB3 0.02 0.01 0.09 -0.04 2.70 2.79 1figH1 LEU 184 H 0.16 0.17 0.07 -0.55 8.37 8.23 1figH1 LEU 184 HA 0.16 0.28 0.61 -0.75 4.35 4.64 1figH1 LEU 184 HB2 -0.02 -0.11 -0.06 -0.04 1.64 1.41 1figH1 LEU 184 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 1figH1 LEU 184 HG 0.04 -0.13 -0.02 -0.04 1.64 1.48 1figH1 LEU 184 HD13 0.03 0.05 -0.17 -0.04 0.93 0.79 1figH1 LEU 184 HD23 0.14 0.00 -0.16 -0.04 0.89 0.83 1figH1 TYR 185 H -0.09 0.34 0.21 -0.55 8.29 8.20 1figH1 TYR 185 HA -0.17 0.44 0.83 -0.75 4.56 4.90 1figH1 TYR 185 HB2 -0.40 -0.03 -0.08 -0.04 3.06 2.51 1figH1 TYR 185 HB3 -0.16 0.02 -0.13 -0.04 2.98 2.68 1figH1 TYR 185 HD2 -0.11 -0.01 -0.14 -0.04 7.15 6.85 1figH1 TYR 185 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.64 1figH1 THR 186 H 0.04 0.21 0.27 -0.55 8.28 8.25 1figH1 THR 186 HA -0.04 0.25 0.66 -0.75 4.39 4.51 1figH1 THR 186 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 1figH1 THR 186 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 1figH1 LEU 187 H 0.29 0.58 0.29 -0.55 8.37 8.97 1figH1 LEU 187 HA 0.18 0.39 0.99 -0.75 4.35 5.16 1figH1 LEU 187 HB2 0.17 -0.06 -0.13 -0.04 1.64 1.58 1figH1 LEU 187 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.60 1figH1 LEU 187 HG 0.12 0.09 0.25 -0.04 1.64 2.06 1figH1 LEU 187 HD13 0.14 0.03 -0.08 -0.04 0.93 0.98 1figH1 LEU 187 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 1figH1 SER 188 H 0.19 0.53 0.33 -0.55 8.46 8.96 1figH1 SER 188 HA 0.18 0.09 0.62 -0.75 4.49 4.63 1figH1 SER 188 HB2 0.21 -0.01 0.02 -0.04 3.95 4.13 1figH1 SER 188 HB3 0.22 0.00 0.12 -0.04 3.93 4.22 1figH1 SER 189 H 0.30 0.68 0.45 -0.55 8.46 9.34 1figH1 SER 189 HA 0.12 0.13 1.00 -0.75 4.49 4.99 1figH1 SER 189 HB2 0.17 -0.00 -0.10 -0.04 3.95 3.98 1figH1 SER 189 HB3 0.37 -0.03 -0.02 -0.04 3.93 4.21 1figH1 SER 190 H 0.02 0.53 0.36 -0.55 8.46 8.81 1figH1 SER 190 HA -0.08 0.20 1.09 -0.75 4.49 4.95 1figH1 SER 190 HB2 -0.00 0.08 0.11 -0.04 3.95 4.10 1figH1 SER 190 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.03 1figH1 VAL 191 H -0.24 0.35 0.29 -0.55 8.24 8.10 1figH1 VAL 191 HA -0.31 0.01 0.38 -0.75 4.13 3.45 1figH1 VAL 191 HB -1.38 0.03 -0.43 -0.04 2.12 0.30 1figH1 VAL 191 HG13 -0.59 0.04 -0.07 -0.04 0.97 0.31 1figH1 VAL 191 HG23 -0.53 -0.01 -0.11 -0.04 0.95 0.26 1figH1 THR 192 H -0.19 0.25 -0.15 -0.55 8.28 7.64 1figH1 THR 192 HA -0.09 0.20 0.44 -0.75 4.39 4.18 1figH1 THR 192 HB -0.04 -0.07 0.07 -0.04 4.32 4.23 1figH1 THR 192 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1figH1 VAL 193 H -0.09 0.52 0.24 -0.55 8.24 8.37 1figH1 VAL 193 HA -0.03 0.20 0.99 -0.75 4.13 4.54 1figH1 VAL 193 HB -0.11 -0.03 0.01 -0.04 2.12 1.95 1figH1 VAL 193 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1figH1 VAL 193 HG23 0.12 0.03 -0.13 -0.04 0.95 0.92 1figH1 PRO 194 HA 0.05 0.04 0.78 -0.51 4.44 4.80 1figH1 PRO 194 HB2 0.04 -0.08 0.24 -0.04 2.28 2.45 1figH1 PRO 194 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1figH1 PRO 194 HG2 0.02 0.08 0.12 -0.04 2.03 2.21 1figH1 PRO 194 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 1figH1 PRO 194 HD2 0.02 0.11 0.27 -0.04 3.68 4.04 1figH1 PRO 194 HD3 0.00 0.23 0.11 -0.04 3.65 3.95 1figH1 SER 195 H 0.08 0.18 0.32 -0.55 8.46 8.49 1figH1 SER 195 HA 0.17 0.11 0.40 -0.75 4.49 4.42 1figH1 SER 195 HB2 0.03 0.02 0.16 -0.04 3.95 4.13 1figH1 SER 195 HB3 0.04 0.04 0.26 -0.04 3.93 4.22 1figH1 SER 196 H 0.05 0.10 -0.46 -0.55 8.46 7.60 1figH1 SER 196 HA -0.03 0.14 0.66 -0.75 4.49 4.51 1figH1 SER 196 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 1figH1 SER 196 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 1figH1 THR 198 H 0.06 0.13 0.22 -0.55 8.28 8.15 1figH1 THR 198 HA 0.06 0.04 0.54 -0.75 4.39 4.27 1figH1 THR 198 HB 0.09 0.02 0.17 -0.04 4.32 4.57 1figH1 THR 198 HG23 0.08 0.01 -0.00 -0.04 1.22 1.26 1figH1 TRP 199 H 0.24 0.29 -0.07 -0.55 7.97 7.88 1figH1 TRP 199 HA 0.02 0.38 0.66 -0.75 4.62 4.93 1figH1 TRP 199 HB2 0.02 0.06 -0.02 -0.04 3.23 3.26 1figH1 TRP 199 HB3 0.00 -0.09 -0.08 -0.04 3.23 3.03 1figH1 TRP 199 HD1 -0.00 -0.05 -0.15 -0.04 7.22 6.97 1figH1 TRP 199 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 1figH1 TRP 199 HE3 0.04 0.15 0.10 -0.04 7.59 7.85 1figH1 TRP 199 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 1figH1 TRP 199 HZ3 0.05 0.14 0.05 -0.04 7.13 7.32 1figH1 TRP 199 HH2 0.04 0.01 0.01 -0.04 7.19 7.21 1figH1 PRO 200 HA -0.44 0.08 0.24 -0.51 4.44 3.80 1figH1 PRO 200 HB2 -0.40 0.04 -0.08 -0.04 2.28 1.80 1figH1 PRO 200 HB3 -1.07 -0.00 0.05 -0.04 2.02 0.95 1figH1 PRO 200 HG2 -0.44 0.02 0.03 -0.04 2.03 1.60 1figH1 PRO 200 HG3 -1.05 -0.01 -0.02 -0.04 2.03 0.90 1figH1 PRO 200 HD2 -0.32 0.04 0.22 -0.04 3.68 3.57 1figH1 PRO 200 HD3 -0.54 0.22 0.31 -0.04 3.65 3.60 1figH1 SER 202 H -0.11 0.27 -0.25 -0.55 8.46 7.82 1figH1 SER 202 HA -0.04 0.01 0.35 -0.75 4.49 4.06 1figH1 SER 202 HB2 -0.00 0.03 -0.12 -0.04 3.95 3.82 1figH1 SER 202 HB3 -0.03 -0.07 0.06 -0.04 3.93 3.86 1figH1 GLU 203 H 0.08 0.28 -0.50 -0.55 8.60 7.91 1figH1 GLU 203 HA 0.08 0.01 0.68 -0.75 4.29 4.30 1figH1 GLU 203 HB2 0.10 0.45 0.26 -0.04 2.09 2.86 1figH1 GLU 203 HB3 0.08 -0.05 0.10 -0.04 1.99 2.08 1figH1 GLU 203 HG2 0.05 -0.07 0.02 -0.04 2.34 2.30 1figH1 GLU 203 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1figH1 THR 204 H 0.12 0.09 -0.02 -0.55 8.28 7.93 1figH1 THR 204 HA 0.35 0.15 0.54 -0.75 4.39 4.67 1figH1 THR 204 HB 0.13 0.02 0.07 -0.04 4.32 4.50 1figH1 THR 204 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.22 1figH1 VAL 205 H 0.21 0.11 0.20 -0.55 8.24 8.20 1figH1 VAL 205 HA 0.14 0.16 0.80 -0.75 4.13 4.47 1figH1 VAL 205 HB -0.05 -0.15 0.11 -0.04 2.12 1.98 1figH1 VAL 205 HG13 0.17 0.01 -0.08 -0.04 0.97 1.03 1figH1 VAL 205 HG23 0.11 0.05 -0.12 -0.04 0.95 0.95 1figH1 THR 206 H 0.17 0.10 0.16 -0.55 8.28 8.17 1figH1 THR 206 HA 0.02 0.31 1.02 -0.75 4.39 4.98 1figH1 THR 206 HB -0.00 -0.09 -0.03 -0.04 4.32 4.15 1figH1 THR 206 HG23 0.00 0.02 -0.13 -0.04 1.22 1.08 1figH1 CYS 208 H -0.23 0.66 0.47 -0.55 8.50 8.85 1figH1 CYS 208 HA -1.12 0.23 0.93 -0.75 4.58 3.86 1figH1 CYS 208 HB2 -1.24 -0.01 -0.06 -0.04 2.97 1.62 1figH1 CYS 208 HB3 -0.49 -0.10 0.01 -0.04 2.97 2.36 1figH1 ASN 209 H -0.40 0.48 0.42 -0.55 8.53 8.49 1figH1 ASN 209 HA -0.16 0.24 1.07 -0.75 4.76 5.16 1figH1 ASN 209 HB2 -0.11 -0.01 -0.06 -0.04 2.88 2.65 1figH1 ASN 209 HB3 -0.09 0.05 0.07 -0.04 2.79 2.77 1figH1 ASN 209 HD21 -0.02 -0.14 -0.33 -0.04 7.03 6.50 1figH1 ASN 209 HD22 -0.05 0.05 -0.25 -0.04 7.74 7.45 1figH1 VAL 210 H -0.11 0.41 0.40 -0.55 8.24 8.38 1figH1 VAL 210 HA -0.13 0.51 1.06 -0.75 4.13 4.81 1figH1 VAL 210 HB -0.14 -0.05 -0.06 -0.04 2.12 1.82 1figH1 VAL 210 HG13 -0.14 -0.02 -0.29 -0.04 0.97 0.47 1figH1 VAL 210 HG23 -0.17 0.01 -0.05 -0.04 0.95 0.69 1figH1 ALA 211 H -0.10 0.24 0.33 -0.55 8.40 8.33 1figH1 ALA 211 HA -0.04 0.35 0.74 -0.75 4.34 4.65 1figH1 ALA 211 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1figH1 HIS 212 H 0.03 0.50 -0.06 -0.55 8.41 8.34 1figH1 HIS 212 HA -0.09 0.23 0.60 -0.75 4.63 4.61 1figH1 HIS 212 HB2 -0.12 -0.01 -0.11 -0.04 3.26 2.97 1figH1 HIS 212 HB3 -0.05 -0.10 0.11 -0.04 3.20 3.12 1figH1 HIS 212 HD2 0.03 -0.04 0.13 -0.04 6.97 7.05 1figH1 HIS 212 HE1 -0.00 0.11 -0.30 -0.04 7.75 7.52 1figH1 PRO 213 HA -0.04 0.04 0.56 -0.51 4.44 4.49 1figH1 PRO 213 HB2 -0.02 0.02 0.20 -0.04 2.28 2.43 1figH1 PRO 213 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 1figH1 PRO 213 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 1figH1 PRO 213 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1figH1 PRO 213 HD2 0.06 0.31 0.09 -0.04 3.68 4.10 1figH1 PRO 213 HD3 0.01 0.04 -0.13 -0.04 3.65 3.53 1figH1 ALA 214 H -0.16 0.23 -0.05 -0.55 8.40 7.87 1figH1 ALA 214 HA -0.09 0.06 0.41 -0.75 4.34 3.96 1figH1 ALA 214 HB3 -0.11 0.03 0.15 -0.04 1.41 1.45 1figH1 SER 215 H -0.19 0.43 -0.58 -0.55 8.46 7.57 1figH1 SER 215 HA -0.07 0.06 0.38 -0.75 4.49 4.12 1figH1 SER 215 HB2 0.01 -0.05 0.16 -0.04 3.95 4.02 1figH1 SER 215 HB3 -0.20 0.16 -0.25 -0.04 3.93 3.61 1figH1 SER 216 H -0.07 0.54 0.36 -0.55 8.46 8.75 1figH1 SER 216 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1figH1 SER 216 HB2 -0.02 0.12 -0.09 -0.04 3.95 3.92 1figH1 SER 216 HB3 -0.02 -0.05 0.15 -0.04 3.93 3.98 1figH1 THR 217 H -0.01 0.25 -0.46 -0.55 8.28 7.50 1figH1 THR 217 HA -0.01 0.04 0.40 -0.75 4.39 4.06 1figH1 THR 217 HB 0.05 -0.10 -0.01 -0.04 4.32 4.21 1figH1 THR 217 HG23 -0.02 -0.00 -0.30 -0.04 1.22 0.86 1figH1 LYS 218 H -0.02 0.37 0.18 -0.55 8.42 8.39 1figH1 LYS 218 HA -0.04 0.36 0.73 -0.75 4.32 4.62 1figH1 LYS 218 HB2 -0.02 0.03 0.07 -0.04 1.87 1.90 1figH1 LYS 218 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.72 1figH1 LYS 218 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.36 1figH1 LYS 218 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 1figH1 LYS 218 HD2 -0.03 0.09 0.20 -0.04 1.69 1.91 1figH1 LYS 218 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 1figH1 LYS 218 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1figH1 LYS 218 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1figH1 VAL 219 H -0.08 0.44 0.27 -0.55 8.24 8.32 1figH1 VAL 219 HA -0.06 0.19 0.53 -0.75 4.13 4.04 1figH1 VAL 219 HB -0.11 -0.09 0.00 -0.04 2.12 1.89 1figH1 VAL 219 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.81 1figH1 VAL 219 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.71 1figH1 ASP 220 H -0.06 0.33 0.12 -0.55 8.40 8.24 1figH1 ASP 220 HA -0.11 0.20 0.97 -0.75 4.63 4.93 1figH1 ASP 220 HB2 -0.04 -0.00 0.12 -0.04 2.71 2.75 1figH1 ASP 220 HB3 -0.05 0.02 0.09 -0.04 2.70 2.72 1figH1 LYS 221 H -0.16 0.64 0.25 -0.55 8.42 8.59 1figH1 LYS 221 HA -0.05 0.17 0.83 -0.75 4.32 4.52 1figH1 LYS 221 HB2 -0.16 -0.05 -0.13 -0.04 1.87 1.48 1figH1 LYS 221 HB3 -0.06 0.04 -0.12 -0.04 1.79 1.60 1figH1 LYS 221 HG2 -0.09 -0.08 -0.65 -0.04 1.46 0.60 1figH1 LYS 221 HG3 -0.08 0.02 -0.31 -0.04 1.46 1.05 1figH1 LYS 221 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1figH1 LYS 221 HD3 -0.03 0.03 0.18 -0.04 1.68 1.82 1figH1 LYS 221 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1figH1 LYS 221 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1figH1 LYS 222 H -0.00 0.25 0.15 -0.55 8.42 8.26 1figH1 LYS 222 HA 0.02 0.17 0.90 -0.75 4.32 4.66 1figH1 LYS 222 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 1figH1 LYS 222 HB3 0.07 0.09 -0.02 -0.04 1.79 1.89 1figH1 LYS 222 HG2 0.03 0.02 -0.14 -0.04 1.46 1.34 1figH1 LYS 222 HG3 0.00 -0.10 -0.30 -0.04 1.46 1.02 1figH1 LYS 222 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1figH1 LYS 222 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 1figH1 LYS 222 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1figH1 LYS 222 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1figH1 ILE 223 H 0.07 0.57 0.25 -0.55 8.25 8.58 1figH1 ILE 223 HA 0.11 0.13 0.30 -0.75 4.18 3.96 1figH1 ILE 223 HB -0.25 -0.01 0.04 -0.04 1.89 1.62 1figH1 ILE 223 HG12 0.06 -0.01 -0.30 -0.04 1.49 1.19 1figH1 ILE 223 HG13 0.19 -0.01 -0.14 -0.04 1.21 1.22 1figH1 ILE 223 HG23 0.04 0.05 -0.09 -0.04 0.93 0.88 1figH1 ILE 223 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.96