============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 28 1.040 -23.734 49.219 -0.669 -99.200 -91.000 TRP6 28 1.020 -24.878 47.877 0.909 -99.200 -91.000 HIS 60 0.900 -10.872 46.335 40.915 -99.200 -91.000 TYR 61 0.840 -3.836 46.921 36.631 -99.200 -91.000 HIS 63 0.900 1.772 46.255 37.618 -99.200 -91.000 HIS 64 0.900 3.073 42.388 37.872 -99.200 -91.000 PHE 80 1.000 -32.288 46.760 33.309 -99.200 -91.000 PHE 87 1.000 -20.315 51.286 32.614 -99.200 -91.000 HIS 97 0.900 -4.783 55.117 29.013 -99.200 -91.000 TYR 105 0.840 -5.460 68.847 34.877 -99.200 -91.000 TYR 123 0.840 3.515 74.929 25.572 -99.200 -91.000 TYR 148 0.840 0.532 70.392 29.811 -99.200 -91.000 PHE 159 1.000 -7.090 51.171 25.233 -99.200 -91.000 PHE 187 1.000 -7.714 60.517 36.520 -99.200 -91.000 PHE 190 1.000 -3.704 56.526 46.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aipH1 GLN 3 HA -0.06 -0.05 0.20 -0.75 4.36 3.69 1aipH1 GLN 3 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 1aipH1 GLN 3 HB3 -0.12 0.07 0.02 -0.04 2.02 1.95 1aipH1 GLN 3 HG2 0.06 -0.30 -0.28 -0.04 2.40 1.84 1aipH1 GLN 3 HG3 0.09 0.07 -0.14 -0.04 2.39 2.37 1aipH1 GLN 3 HE21 1.13 0.07 -0.08 -0.04 6.97 8.05 1aipH1 GLN 3 HE22 0.16 0.06 -0.05 -0.04 7.69 7.81 1aipH1 MET 4 H 0.01 -0.01 0.15 -0.55 8.47 8.07 1aipH1 MET 4 HA 0.06 0.29 0.98 -0.75 4.52 5.10 1aipH1 MET 4 HB2 0.00 0.07 -0.06 -0.04 2.15 2.12 1aipH1 MET 4 HB3 0.02 -0.00 0.02 -0.04 2.03 2.03 1aipH1 MET 4 HG2 0.05 -0.08 0.11 -0.04 2.63 2.66 1aipH1 MET 4 HG3 0.02 0.08 0.02 -0.04 2.56 2.63 1aipH1 MET 4 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.94 1aipH1 GLU 5 H 0.05 0.10 0.13 -0.55 8.60 8.33 1aipH1 GLU 5 HA 0.05 0.08 0.65 -0.75 4.29 4.32 1aipH1 GLU 5 HB2 0.03 0.01 0.16 -0.04 2.09 2.26 1aipH1 GLU 5 HB3 0.04 0.07 0.15 -0.04 1.99 2.22 1aipH1 GLU 5 HG2 0.02 0.07 0.07 -0.04 2.34 2.46 1aipH1 GLU 5 HG3 0.03 -0.05 0.10 -0.04 2.34 2.39 1aipH1 LEU 6 H 0.17 0.23 -0.84 -0.55 8.37 7.39 1aipH1 LEU 6 HA 0.10 0.21 0.87 -0.75 4.35 4.77 1aipH1 ILE 7 H 0.10 -0.19 -0.01 -0.55 8.25 7.60 1aipH1 ILE 7 HA -0.00 0.21 0.56 -0.75 4.18 4.19 1aipH1 ILE 7 HB 0.12 0.07 0.01 -0.04 1.89 2.05 1aipH1 ILE 7 HG12 -0.05 0.10 -0.19 -0.04 1.49 1.30 1aipH1 ILE 7 HG13 0.33 -0.01 -0.41 -0.04 1.21 1.08 1aipH1 ILE 7 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 1aipH1 ILE 7 HD13 0.22 0.01 -0.04 -0.04 0.88 1.03 1aipH1 LYS 8 H 0.06 0.01 0.18 -0.55 8.42 8.12 1aipH1 LYS 8 HA 0.02 0.19 0.55 -0.75 4.32 4.33 1aipH1 LYS 8 HB2 0.03 0.08 0.10 -0.04 1.87 2.03 1aipH1 LYS 8 HB3 0.04 0.10 0.20 -0.04 1.79 2.09 1aipH1 LYS 8 HG2 0.02 0.01 -0.04 -0.04 1.46 1.42 1aipH1 LYS 8 HG3 0.03 0.00 -0.36 -0.04 1.46 1.09 1aipH1 LYS 8 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.50 1aipH1 LYS 8 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1aipH1 LYS 8 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 1aipH1 LYS 8 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1aipH1 LYS 9 H 0.03 -0.00 -0.18 -0.55 8.42 7.72 1aipH1 LYS 9 HA 0.01 0.24 0.76 -0.75 4.32 4.58 1aipH1 LYS 9 HB2 0.03 0.07 0.05 -0.04 1.87 1.97 1aipH1 LYS 9 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 1aipH1 LYS 9 HG2 0.03 -0.18 -0.10 -0.04 1.46 1.17 1aipH1 LYS 9 HG3 0.03 0.42 0.19 -0.04 1.46 2.06 1aipH1 LYS 9 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1aipH1 LYS 9 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 1aipH1 LYS 9 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 1aipH1 LYS 9 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1aipH1 LEU 10 H 0.01 -0.04 -0.36 -0.55 8.37 7.43 1aipH1 LEU 10 HA -0.01 0.17 0.56 -0.75 4.35 4.31 1aipH1 LEU 10 HB2 -0.03 -0.02 -0.21 -0.04 1.64 1.34 1aipH1 LEU 10 HB3 -0.05 0.07 -0.17 -0.04 1.64 1.45 1aipH1 LEU 10 HG -0.04 0.04 -0.06 -0.04 1.64 1.54 1aipH1 LEU 10 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 1aipH1 LEU 10 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1aipH1 ARG 11 H -0.00 0.17 -0.43 -0.55 8.46 7.64 1aipH1 ARG 11 HA -0.02 0.02 0.55 -0.75 4.34 4.15 1aipH1 ARG 11 HB2 -0.01 -0.07 -0.02 -0.04 1.90 1.77 1aipH1 ARG 11 HB3 0.00 0.39 0.22 -0.04 1.80 2.37 1aipH1 ARG 11 HG2 0.00 0.01 -0.21 -0.04 1.67 1.43 1aipH1 ARG 11 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.59 1aipH1 ARG 11 HD2 -0.00 -0.06 -0.18 -0.04 3.22 2.93 1aipH1 ARG 11 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1aipH1 GLU 12 H 0.00 -0.06 -0.62 -0.55 8.60 7.38 1aipH1 GLU 12 HA 0.00 0.08 0.40 -0.75 4.29 4.02 1aipH1 GLU 12 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 1aipH1 GLU 12 HB3 0.01 -0.12 0.22 -0.04 1.99 2.06 1aipH1 GLU 12 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1aipH1 GLU 12 HG3 0.00 0.04 -0.26 -0.04 2.34 2.09 1aipH1 ALA 13 H -0.00 0.11 -0.45 -0.55 8.40 7.51 1aipH1 ALA 13 HA -0.00 0.15 0.53 -0.75 4.34 4.27 1aipH1 ALA 13 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1aipH1 THR 14 H -0.01 0.25 -0.04 -0.55 8.28 7.94 1aipH1 THR 14 HA -0.01 0.08 0.32 -0.75 4.39 4.03 1aipH1 THR 14 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 1aipH1 THR 14 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.16 1aipH1 GLY 15 H -0.01 0.08 -0.95 -0.55 8.43 7.01 1aipH1 GLY 15 HA2 -0.01 0.20 0.27 -0.51 4.01 3.96 1aipH1 GLY 15 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1aipH1 ALA 16 H -0.01 -0.02 -0.17 -0.55 8.40 7.64 1aipH1 ALA 16 HA -0.01 0.34 0.80 -0.75 4.34 4.71 1aipH1 ALA 16 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.22 1aipH1 GLY 17 H -0.02 0.15 0.06 -0.55 8.43 8.09 1aipH1 GLY 17 HA2 -0.01 0.13 0.42 -0.51 4.01 4.03 1aipH1 GLY 17 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1aipH1 MET 18 H -0.00 0.25 0.20 -0.55 8.47 8.37 1aipH1 MET 18 HA 0.00 0.12 0.35 -0.75 4.52 4.24 1aipH1 MET 18 HB2 0.00 0.09 0.17 -0.04 2.15 2.38 1aipH1 MET 18 HB3 0.01 -0.09 0.13 -0.04 2.03 2.03 1aipH1 MET 18 HG2 0.01 0.04 0.00 -0.04 2.63 2.64 1aipH1 MET 18 HG3 0.02 -0.01 -0.15 -0.04 2.56 2.38 1aipH1 MET 18 HE3 0.01 0.02 0.01 -0.04 2.10 2.09 1aipH1 MET 19 H 0.00 0.12 -0.15 -0.55 8.47 7.89 1aipH1 MET 19 HA 0.02 0.09 0.48 -0.75 4.52 4.36 1aipH1 MET 19 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1aipH1 MET 19 HB3 0.01 0.05 -0.01 -0.04 2.03 2.03 1aipH1 MET 19 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1aipH1 MET 19 HG3 0.01 0.06 0.01 -0.04 2.56 2.61 1aipH1 MET 19 HE3 0.03 0.01 0.02 -0.04 2.10 2.11 1aipH1 ASP 20 H -0.01 0.03 -0.36 -0.55 8.40 7.51 1aipH1 ASP 20 HA -0.02 0.04 0.39 -0.75 4.63 4.28 1aipH1 ASP 20 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 1aipH1 ASP 20 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.63 1aipH1 VAL 21 H -0.03 0.62 -0.31 -0.55 8.24 7.97 1aipH1 VAL 21 HA -0.09 0.03 0.34 -0.75 4.13 3.65 1aipH1 VAL 21 HB -0.02 0.15 0.09 -0.04 2.12 2.29 1aipH1 VAL 21 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.79 1aipH1 VAL 21 HG23 -0.03 0.09 -0.24 -0.04 0.95 0.73 1aipH1 LYS 22 H -0.02 0.29 -0.16 -0.55 8.42 7.98 1aipH1 LYS 22 HA -0.09 0.04 0.36 -0.75 4.32 3.88 1aipH1 LYS 22 HB2 0.07 0.04 0.16 -0.04 1.87 2.10 1aipH1 LYS 22 HB3 0.07 0.02 0.10 -0.04 1.79 1.94 1aipH1 LYS 22 HG2 0.38 -0.01 -0.05 -0.04 1.46 1.75 1aipH1 LYS 22 HG3 0.36 -0.01 0.01 -0.04 1.46 1.77 1aipH1 LYS 22 HD2 0.11 -0.02 0.00 -0.04 1.69 1.74 1aipH1 LYS 22 HD3 0.14 0.00 -0.03 -0.04 1.68 1.75 1aipH1 LYS 22 HE2 0.21 0.03 -0.01 -0.04 2.99 3.18 1aipH1 LYS 22 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 1aipH1 ARG 23 H -0.02 0.54 -0.02 -0.55 8.46 8.42 1aipH1 ARG 23 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 1aipH1 ARG 23 HB2 -0.02 0.14 0.15 -0.04 1.90 2.12 1aipH1 ARG 23 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.73 1aipH1 ARG 23 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.62 1aipH1 ARG 23 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1aipH1 ARG 23 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1aipH1 ARG 23 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1aipH1 ALA 24 H -0.11 0.44 -0.24 -0.55 8.40 7.95 1aipH1 ALA 24 HA -0.10 0.01 0.33 -0.75 4.34 3.83 1aipH1 ALA 24 HB3 -0.12 0.03 0.03 -0.04 1.41 1.30 1aipH1 LEU 25 H -0.41 0.48 -0.16 -0.55 8.37 7.73 1aipH1 LEU 25 HA -0.60 0.04 0.20 -0.75 4.35 3.23 1aipH1 LEU 25 HB2 -1.46 0.14 0.13 -0.04 1.64 0.42 1aipH1 LEU 25 HB3 -3.17 -0.11 -0.10 -0.04 1.64 -1.78 1aipH1 LEU 25 HG -0.50 -0.09 0.00 -0.04 1.64 1.01 1aipH1 LEU 25 HD13 -0.48 0.13 -0.04 -0.04 0.93 0.50 1aipH1 LEU 25 HD23 -0.44 -0.05 -0.05 -0.04 0.89 0.31 1aipH1 GLU 26 H -0.30 0.56 -0.34 -0.55 8.60 7.97 1aipH1 GLU 26 HA 0.40 -0.04 0.41 -0.75 4.29 4.29 1aipH1 GLU 26 HB2 0.05 0.16 0.21 -0.04 2.09 2.47 1aipH1 GLU 26 HB3 0.16 -0.07 -0.01 -0.04 1.99 2.02 1aipH1 GLU 26 HG2 0.56 -0.06 -0.04 -0.04 2.34 2.76 1aipH1 GLU 26 HG3 0.33 0.20 -0.09 -0.04 2.34 2.74 1aipH1 ASP 27 H -0.05 1.13 0.21 -0.55 8.40 9.14 1aipH1 ASP 27 HA 0.00 -0.07 0.31 -0.75 4.63 4.13 1aipH1 ASP 27 HB2 -0.06 0.03 0.07 -0.04 2.71 2.71 1aipH1 ASP 27 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 1aipH1 ALA 28 H -0.09 0.25 -1.12 -0.55 8.40 6.89 1aipH1 ALA 28 HA -0.01 -0.00 0.56 -0.75 4.34 4.13 1aipH1 ALA 28 HB3 -0.05 -0.00 0.02 -0.04 1.41 1.34 1aipH1 GLY 29 H 0.05 0.23 0.07 -0.55 8.43 8.24 1aipH1 GLY 29 HA2 0.17 -0.06 0.46 -0.51 4.01 4.07 1aipH1 GLY 29 HA3 0.06 -0.04 0.34 -0.51 4.01 3.86 1aipH1 TRP 30 H 0.45 0.07 0.10 -0.55 7.97 8.05 1aipH1 TRP 30 HA -0.00 0.18 0.42 -0.75 4.62 4.47 1aipH1 TRP 30 HB2 -0.00 -0.04 0.17 -0.04 3.23 3.32 1aipH1 TRP 30 HB3 -0.00 -0.06 0.16 -0.04 3.23 3.29 1aipH1 TRP 30 HD1 -0.00 -0.06 0.02 -0.04 7.22 7.14 1aipH1 TRP 30 HE1 -0.00 -0.04 -0.16 -0.04 10.20 9.96 1aipH1 TRP 30 HE3 -0.00 -0.08 -0.06 -0.04 7.59 7.40 1aipH1 TRP 30 HZ2 -0.00 -0.02 -0.07 -0.04 7.44 7.31 1aipH1 TRP 30 HZ3 -0.00 -0.16 -0.23 -0.04 7.13 6.70 1aipH1 TRP 30 HH2 -0.00 -0.06 -0.07 -0.04 7.19 7.02 1aipH1 ASP 31 H 0.01 0.94 -0.02 -0.55 8.40 8.78 1aipH1 ASP 31 HA 0.07 0.11 0.82 -0.75 4.63 4.87 1aipH1 ASP 31 HB2 0.04 0.06 0.00 -0.04 2.71 2.77 1aipH1 ASP 31 HB3 0.01 0.13 0.17 -0.04 2.70 2.97 1aipH1 GLU 32 H 0.04 0.21 0.14 -0.55 8.60 8.45 1aipH1 GLU 32 HA 0.00 0.07 0.31 -0.75 4.29 3.92 1aipH1 GLU 32 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 1aipH1 GLU 32 HB3 0.02 -0.02 0.12 -0.04 1.99 2.08 1aipH1 GLU 32 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 1aipH1 GLU 32 HG3 0.00 0.01 -0.27 -0.04 2.34 2.05 1aipH1 GLU 33 H -0.00 -0.02 -0.59 -0.55 8.60 7.44 1aipH1 GLU 33 HA -0.02 0.20 1.01 -0.75 4.29 4.73 1aipH1 GLU 33 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1aipH1 GLU 33 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 1aipH1 GLU 33 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 1aipH1 GLU 33 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1aipH1 LYS 34 H -0.02 0.10 0.11 -0.55 8.42 8.07 1aipH1 LYS 34 HA -0.02 0.01 0.38 -0.75 4.32 3.93 1aipH1 ALA 35 H -0.05 -0.06 -1.25 -0.55 8.40 6.49 1aipH1 ALA 35 HA -0.13 0.19 0.43 -0.75 4.34 4.08 1aipH1 ALA 35 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.18 1aipH1 VAL 36 H -0.05 0.26 0.05 -0.55 8.24 7.95 1aipH1 VAL 36 HA -0.05 0.03 0.39 -0.75 4.13 3.74 1aipH1 VAL 36 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 1aipH1 VAL 36 HG13 -0.03 0.03 0.13 -0.04 0.97 1.06 1aipH1 VAL 36 HG23 -0.02 0.07 0.10 -0.04 0.95 1.06 1aipH1 GLN 37 H -0.03 0.35 -0.20 -0.55 8.47 8.04 1aipH1 GLN 37 HA -0.02 0.00 0.31 -0.75 4.36 3.90 1aipH1 GLN 37 HB2 -0.02 0.05 0.03 -0.04 2.15 2.17 1aipH1 GLN 37 HB3 -0.02 0.08 -0.13 -0.04 2.02 1.91 1aipH1 GLN 37 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 1aipH1 GLN 37 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 1aipH1 GLN 37 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1aipH1 GLN 37 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1aipH1 LEU 38 H -0.05 0.38 -0.50 -0.55 8.37 7.65 1aipH1 LEU 38 HA -0.03 0.05 0.52 -0.75 4.35 4.13 1aipH1 LEU 38 HB2 -0.06 0.22 0.14 -0.04 1.64 1.89 1aipH1 LEU 38 HB3 -0.07 0.01 0.08 -0.04 1.64 1.62 1aipH1 LEU 38 HG -0.05 -0.09 -0.06 -0.04 1.64 1.40 1aipH1 LEU 38 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1aipH1 LEU 38 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1aipH1 LEU 39 H -0.06 0.40 -0.06 -0.55 8.37 8.11 1aipH1 LEU 39 HA -0.04 -0.02 0.30 -0.75 4.35 3.83 1aipH1 LEU 39 HB2 -0.04 0.21 0.27 -0.04 1.64 2.03 1aipH1 LEU 39 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1aipH1 LEU 39 HG -0.08 0.13 -0.06 -0.04 1.64 1.59 1aipH1 LEU 39 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.72 1aipH1 LEU 39 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.65 1aipH1 ARG 40 H -0.03 0.70 0.02 -0.55 8.46 8.59 1aipH1 ARG 40 HA -0.02 0.03 0.41 -0.75 4.34 3.99 1aipH1 ARG 40 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 1aipH1 ARG 40 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1aipH1 ARG 40 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 1aipH1 ARG 40 HG3 -0.02 0.10 -0.00 -0.04 1.67 1.70 1aipH1 ARG 40 HD2 -0.02 -0.00 -0.06 -0.04 3.22 3.11 1aipH1 ARG 40 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.98 1aipH1 GLU 41 H -0.02 0.45 -0.35 -0.55 8.60 8.13 1aipH1 GLU 41 HA -0.02 -0.04 0.35 -0.75 4.29 3.83 1aipH1 GLU 41 HB2 -0.02 0.45 0.31 -0.04 2.09 2.78 1aipH1 GLU 41 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1aipH1 GLU 41 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 1aipH1 GLU 41 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.29 1aipH1 ARG 42 H -0.03 0.54 -0.24 -0.55 8.46 8.18 1aipH1 ARG 42 HA -0.02 0.05 0.64 -0.75 4.34 4.26 1aipH1 GLY 43 H -0.02 0.64 -0.02 -0.55 8.43 8.48 1aipH1 GLY 43 HA2 -0.02 -0.05 0.40 -0.51 4.01 3.84 1aipH1 GLY 43 HA3 -0.02 0.11 0.33 -0.51 4.01 3.92 1aipH1 ALA 44 H -0.02 0.38 -0.44 -0.55 8.40 7.77 1aipH1 ALA 44 HA -0.02 -0.03 0.30 -0.75 4.34 3.83 1aipH1 ALA 44 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1aipH1 MET 45 H -0.01 0.47 -0.42 -0.55 8.47 7.96 1aipH1 MET 45 HA -0.01 0.03 0.47 -0.75 4.52 4.25 1aipH1 MET 45 HB2 -0.01 0.31 0.23 -0.04 2.15 2.64 1aipH1 MET 45 HB3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 1aipH1 MET 45 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 1aipH1 MET 45 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1aipH1 MET 45 HE3 -0.01 -0.01 0.08 -0.04 2.10 2.11 1aipH1 LYS 46 H -0.01 0.37 0.02 -0.55 8.42 8.24 1aipH1 LYS 46 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1aipH1 LYS 46 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.86 1aipH1 LYS 46 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1aipH1 LYS 46 HG2 -0.01 0.09 0.18 -0.04 1.46 1.68 1aipH1 LYS 46 HG3 -0.01 0.01 0.15 -0.04 1.46 1.57 1aipH1 LYS 46 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1aipH1 LYS 46 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1aipH1 LYS 46 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1aipH1 LYS 46 HE3 -0.01 0.10 0.04 -0.04 2.99 3.07 1aipH1 ALA 47 H -0.01 0.46 -0.36 -0.55 8.40 7.95 1aipH1 ALA 47 HA -0.00 -0.03 0.35 -0.75 4.34 3.91 1aipH1 ALA 47 HB3 -0.01 0.07 0.08 -0.04 1.41 1.51 1aipH1 ALA 48 H -0.01 0.44 -0.06 -0.55 8.40 8.22 1aipH1 ALA 48 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 1aipH1 ALA 48 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1aipH1 LYS 49 H -0.00 0.40 -0.72 -0.55 8.42 7.54 1aipH1 LYS 49 HA -0.00 0.11 0.70 -0.75 4.32 4.37 1aipH1 LYS 49 HB2 -0.00 0.24 0.18 -0.04 1.87 2.24 1aipH1 LYS 49 HB3 -0.00 -0.07 -0.04 -0.04 1.79 1.64 1aipH1 LYS 49 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1aipH1 LYS 49 HG3 -0.00 0.06 -0.14 -0.04 1.46 1.34 1aipH1 LYS 49 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1aipH1 LYS 49 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1aipH1 LYS 49 HE2 -0.01 -0.01 -0.15 -0.04 2.99 2.78 1aipH1 LYS 49 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1aipH1 LYS 50 H -0.00 0.50 0.16 -0.55 8.42 8.52 1aipH1 LYS 50 HA 0.00 0.07 0.65 -0.75 4.32 4.29 1aipH1 LYS 50 HB2 0.00 0.05 -0.02 -0.04 1.87 1.86 1aipH1 LYS 50 HB3 0.00 -0.13 0.09 -0.04 1.79 1.71 1aipH1 LYS 50 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1aipH1 LYS 50 HG3 -0.00 0.06 -0.12 -0.04 1.46 1.36 1aipH1 LYS 50 HD2 -0.00 -0.05 -0.38 -0.04 1.69 1.21 1aipH1 LYS 50 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 1aipH1 LYS 50 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1aipH1 LYS 50 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1aipH1 ALA 51 H 0.00 0.28 -0.28 -0.55 8.40 7.86 1aipH1 ALA 51 HA 0.01 -0.02 0.24 -0.75 4.34 3.82 1aipH1 ALA 51 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 1aipH1 ASP 52 H 0.00 0.05 -0.87 -0.55 8.40 7.03 1aipH1 ASP 52 HA 0.01 0.23 1.00 -0.75 4.63 5.11 1aipH1 ASP 52 HB2 0.00 0.03 -0.05 -0.04 2.71 2.65 1aipH1 ASP 52 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1aipH1 ARG 53 H 0.00 0.47 0.09 -0.55 8.46 8.46 1aipH1 ARG 53 HA 0.00 -0.03 0.42 -0.75 4.34 3.99 1aipH1 ARG 53 HB2 0.00 0.09 0.18 -0.04 1.90 2.13 1aipH1 ARG 53 HB3 0.00 0.01 0.05 -0.04 1.80 1.81 1aipH1 ARG 53 HG2 0.00 -0.01 0.10 -0.04 1.67 1.72 1aipH1 ARG 53 HG3 0.00 -0.02 0.18 -0.04 1.67 1.79 1aipH1 ARG 53 HD2 0.00 -0.01 0.09 -0.04 3.22 3.26 1aipH1 ARG 53 HD3 0.00 0.00 0.06 -0.04 3.22 3.24 1aipH1 GLU 54 H 0.00 0.05 0.18 -0.55 8.60 8.28 1aipH1 GLU 54 HA 0.01 0.12 0.48 -0.75 4.29 4.15 1aipH1 GLU 54 HB2 0.00 -0.05 0.17 -0.04 2.09 2.18 1aipH1 GLU 54 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.86 1aipH1 GLU 54 HG2 0.01 0.10 0.01 -0.04 2.34 2.41 1aipH1 GLU 54 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1aipH1 ALA 55 H 0.01 0.23 0.03 -0.55 8.40 8.13 1aipH1 ALA 55 HA 0.00 0.09 0.78 -0.75 4.34 4.46 1aipH1 ALA 55 HB3 0.02 0.01 -0.31 -0.04 1.41 1.09 1aipH1 ARG 56 H -0.00 0.15 0.13 -0.55 8.46 8.19 1aipH1 ARG 56 HA 0.02 0.22 0.93 -0.75 4.34 4.76 1aipH1 ARG 56 HB2 0.00 -0.04 0.00 -0.04 1.90 1.82 1aipH1 ARG 56 HB3 -0.00 -0.00 0.06 -0.04 1.80 1.81 1aipH1 ARG 56 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1aipH1 ARG 56 HG3 0.01 0.04 0.08 -0.04 1.67 1.76 1aipH1 ARG 56 HD2 0.01 0.08 -0.11 -0.04 3.22 3.17 1aipH1 ARG 56 HD3 0.01 -0.11 -0.28 -0.04 3.22 2.79 1aipH1 GLU 57 H -0.01 0.32 0.11 -0.55 8.60 8.48 1aipH1 GLU 57 HA -0.02 0.17 0.63 -0.75 4.29 4.32 1aipH1 GLU 57 HB2 -0.06 0.15 -0.49 -0.04 2.09 1.65 1aipH1 GLU 57 HB3 -0.09 -0.15 -0.25 -0.04 1.99 1.46 1aipH1 GLU 57 HG2 -0.03 0.10 -0.07 -0.04 2.34 2.30 1aipH1 GLU 57 HG3 -0.06 -0.29 -0.19 -0.04 2.34 1.76 1aipH1 GLY 58 H -0.05 0.07 0.10 -0.55 8.43 8.00 1aipH1 GLY 58 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.70 1aipH1 GLY 58 HA3 0.20 0.46 1.18 -0.51 4.01 5.34 1aipH1 ILE 59 H 0.32 0.57 0.33 -0.55 8.25 8.93 1aipH1 ILE 59 HA 0.09 0.17 0.74 -0.75 4.18 4.42 1aipH1 ILE 59 HB 0.09 -0.06 0.11 -0.04 1.89 1.98 1aipH1 ILE 59 HG12 0.22 -0.03 -0.09 -0.04 1.49 1.54 1aipH1 ILE 59 HG13 0.06 -0.02 -0.54 -0.04 1.21 0.66 1aipH1 ILE 59 HG23 0.17 -0.01 -0.28 -0.04 0.93 0.77 1aipH1 ILE 59 HD13 0.08 0.03 -0.13 -0.04 0.88 0.82 1aipH1 ILE 60 H 0.05 0.20 0.12 -0.55 8.25 8.07 1aipH1 ILE 60 HA 0.04 0.23 0.97 -0.75 4.18 4.66 1aipH1 ILE 60 HB 0.01 -0.02 0.16 -0.04 1.89 1.99 1aipH1 ILE 60 HG12 0.03 -0.08 -0.19 -0.04 1.49 1.21 1aipH1 ILE 60 HG13 0.01 0.01 -0.04 -0.04 1.21 1.14 1aipH1 ILE 60 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1aipH1 ILE 60 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1aipH1 GLY 61 H 0.03 0.79 0.36 -0.55 8.43 9.06 1aipH1 GLY 61 HA2 0.11 0.10 0.66 -0.51 4.01 4.38 1aipH1 GLY 61 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 1aipH1 HIS 62 H 0.16 0.22 0.20 -0.55 8.41 8.45 1aipH1 HIS 62 HA 0.04 0.36 0.79 -0.75 4.63 5.06 1aipH1 HIS 62 HB2 -0.00 0.04 0.10 -0.04 3.26 3.37 1aipH1 HIS 62 HB3 0.01 0.01 -0.25 -0.04 3.20 2.93 1aipH1 HIS 62 HD2 -0.02 -0.01 -0.15 -0.04 6.97 6.74 1aipH1 HIS 62 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 1aipH1 TYR 63 H 0.09 0.48 0.28 -0.55 8.29 8.59 1aipH1 TYR 63 HA -0.23 0.14 0.76 -0.75 4.56 4.48 1aipH1 TYR 63 HB2 -0.08 0.05 -0.24 -0.04 3.06 2.74 1aipH1 TYR 63 HB3 -0.05 0.03 -0.14 -0.04 2.98 2.78 1aipH1 TYR 63 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1aipH1 TYR 63 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.69 1aipH1 ILE 64 H -0.54 0.24 0.09 -0.55 8.25 7.49 1aipH1 ILE 64 HA -0.22 0.23 1.08 -0.75 4.18 4.51 1aipH1 ILE 64 HB -0.14 -0.02 0.15 -0.04 1.89 1.85 1aipH1 ILE 64 HG12 0.08 -0.08 -0.19 -0.04 1.49 1.26 1aipH1 ILE 64 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 1aipH1 ILE 64 HG23 -0.07 0.06 -0.04 -0.04 0.93 0.83 1aipH1 ILE 64 HD13 -0.01 0.06 -0.00 -0.04 0.88 0.89 1aipH1 HIS 65 H -0.18 0.65 0.25 -0.55 8.41 8.59 1aipH1 HIS 65 HA -0.32 0.07 0.39 -0.75 4.63 4.01 1aipH1 HIS 65 HB2 -0.06 0.20 0.19 -0.04 3.26 3.55 1aipH1 HIS 65 HB3 -0.18 -0.27 0.06 -0.04 3.20 2.77 1aipH1 HIS 65 HD2 -0.16 0.01 -0.01 -0.04 6.97 6.77 1aipH1 HIS 65 HE1 0.23 0.05 0.03 -0.04 7.75 8.02 1aipH1 HIS 66 H -0.33 0.14 0.20 -0.55 8.41 7.88 1aipH1 HIS 66 HA -0.12 0.16 0.44 -0.75 4.63 4.36 1aipH1 HIS 66 HB2 -0.11 0.04 0.10 -0.04 3.26 3.25 1aipH1 HIS 66 HB3 -0.10 0.03 0.17 -0.04 3.20 3.26 1aipH1 HIS 66 HD2 -0.15 0.04 -0.23 -0.04 6.97 6.60 1aipH1 HIS 66 HE1 -0.11 0.05 0.02 -0.04 7.75 7.67 1aipH1 ASN 67 H -1.03 0.01 -0.23 -0.55 8.53 6.73 1aipH1 ASN 67 HA -0.08 0.23 0.67 -0.75 4.76 4.82 1aipH1 ASN 67 HB2 -0.09 0.07 0.14 -0.04 2.88 2.96 1aipH1 ASN 67 HB3 -0.30 0.01 0.05 -0.04 2.79 2.51 1aipH1 ASN 67 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1aipH1 ASN 67 HD22 -0.09 0.05 0.00 -0.04 7.74 7.66 1aipH1 GLN 68 H -0.13 0.52 -0.52 -0.55 8.47 7.79 1aipH1 GLN 68 HA -0.05 0.07 0.23 -0.75 4.36 3.87 1aipH1 GLN 68 HB2 -0.02 0.14 -0.05 -0.04 2.15 2.18 1aipH1 GLN 68 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.04 1aipH1 GLN 68 HG2 -0.04 0.05 -0.07 -0.04 2.40 2.30 1aipH1 GLN 68 HG3 -0.04 0.01 -0.40 -0.04 2.39 1.92 1aipH1 GLN 68 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1aipH1 GLN 68 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1aipH1 ARG 69 H -0.02 -0.04 -0.50 -0.55 8.46 7.35 1aipH1 ARG 69 HA 0.02 0.19 0.74 -0.75 4.34 4.53 1aipH1 ARG 69 HB2 0.03 -0.06 0.01 -0.04 1.90 1.84 1aipH1 ARG 69 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 1aipH1 ARG 69 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 1aipH1 ARG 69 HG3 -0.02 0.19 -0.06 -0.04 1.67 1.74 1aipH1 ARG 69 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1aipH1 ARG 69 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 1aipH1 VAL 70 H 0.05 0.02 -0.07 -0.55 8.24 7.69 1aipH1 VAL 70 HA 0.06 0.46 1.08 -0.75 4.13 4.98 1aipH1 VAL 70 HB -0.00 -0.17 0.08 -0.04 2.12 1.98 1aipH1 VAL 70 HG13 0.03 0.06 -0.09 -0.04 0.97 0.93 1aipH1 VAL 70 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1aipH1 GLY 71 H 0.08 0.69 0.40 -0.55 8.43 9.06 1aipH1 GLY 71 HA2 -0.01 0.29 1.16 -0.51 4.01 4.94 1aipH1 GLY 71 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 1aipH1 VAL 72 H 0.04 0.46 0.38 -0.55 8.24 8.57 1aipH1 VAL 72 HA -0.00 0.44 1.24 -0.75 4.13 5.05 1aipH1 VAL 72 HB 0.12 -0.05 0.06 -0.04 2.12 2.20 1aipH1 VAL 72 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 1aipH1 VAL 72 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.75 1aipH1 LEU 73 H 0.00 0.71 0.47 -0.55 8.37 9.00 1aipH1 LEU 73 HA 0.05 0.29 1.02 -0.75 4.35 4.95 1aipH1 LEU 73 HB2 -0.06 -0.05 0.11 -0.04 1.64 1.61 1aipH1 LEU 73 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.53 1aipH1 LEU 73 HG -0.09 -0.02 -0.14 -0.04 1.64 1.34 1aipH1 LEU 73 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.74 1aipH1 LEU 73 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.87 1aipH1 VAL 74 H 0.06 0.54 0.23 -0.55 8.24 8.52 1aipH1 VAL 74 HA 0.10 0.21 0.85 -0.75 4.13 4.54 1aipH1 VAL 74 HB 0.07 0.05 -0.28 -0.04 2.12 1.92 1aipH1 VAL 74 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1aipH1 VAL 74 HG23 0.07 0.00 -0.20 -0.04 0.95 0.79 1aipH1 GLU 75 H 0.06 0.72 0.31 -0.55 8.60 9.14 1aipH1 GLU 75 HA 0.04 0.22 0.98 -0.75 4.29 4.78 1aipH1 GLU 75 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 1aipH1 GLU 75 HB3 0.04 -0.17 0.23 -0.04 1.99 2.05 1aipH1 GLU 75 HG2 0.05 -0.01 -0.29 -0.04 2.34 2.05 1aipH1 GLU 75 HG3 0.04 0.07 -0.10 -0.04 2.34 2.32 1aipH1 LEU 76 H 0.05 0.65 0.38 -0.55 8.37 8.90 1aipH1 LEU 76 HA 0.05 0.22 1.06 -0.75 4.35 4.92 1aipH1 LEU 76 HB2 -0.12 -0.03 -0.05 -0.04 1.64 1.40 1aipH1 LEU 76 HB3 -0.21 -0.08 0.14 -0.04 1.64 1.46 1aipH1 LEU 76 HG -0.08 0.05 -0.22 -0.04 1.64 1.35 1aipH1 LEU 76 HD13 -0.06 0.05 -0.15 -0.04 0.93 0.73 1aipH1 LEU 76 HD23 -0.86 -0.02 -0.14 -0.04 0.89 -0.17 1aipH1 ASN 77 H 0.13 0.54 0.31 -0.55 8.53 8.95 1aipH1 ASN 77 HA 0.17 0.40 1.01 -0.75 4.76 5.57 1aipH1 ASN 77 HB2 0.07 -0.14 0.07 -0.04 2.88 2.84 1aipH1 ASN 77 HB3 0.05 0.05 -0.21 -0.04 2.79 2.64 1aipH1 ASN 77 HD21 0.05 -0.10 -0.22 -0.04 7.03 6.73 1aipH1 ASN 77 HD22 0.08 0.31 -0.23 -0.04 7.74 7.86 1aipH1 CYS 78 H -0.01 0.23 -0.35 -0.55 8.50 7.83 1aipH1 CYS 78 HA 0.01 0.42 0.67 -0.75 4.58 4.92 1aipH1 CYS 78 HB2 -0.23 -0.12 0.07 -0.04 2.97 2.65 1aipH1 CYS 78 HB3 -0.44 0.10 -0.17 -0.04 2.97 2.43 1aipH1 GLU 79 H -0.06 0.11 0.11 -0.55 8.60 8.22 1aipH1 GLU 79 HA -0.02 0.16 0.88 -0.75 4.29 4.56 1aipH1 GLU 79 HB2 -0.02 -0.07 0.17 -0.04 2.09 2.13 1aipH1 GLU 79 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1aipH1 GLU 79 HG2 -0.00 0.19 -0.09 -0.04 2.34 2.39 1aipH1 GLU 79 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.33 1aipH1 THR 80 H -0.05 0.08 0.14 -0.55 8.28 7.91 1aipH1 THR 80 HA -0.01 0.31 0.98 -0.75 4.39 4.91 1aipH1 THR 80 HB 0.15 0.06 0.15 -0.04 4.32 4.64 1aipH1 THR 80 HG23 0.04 0.06 -0.03 -0.04 1.22 1.24 1aipH1 ASP 81 H -0.10 0.29 0.17 -0.55 8.40 8.21 1aipH1 ASP 81 HA -0.13 0.05 0.49 -0.75 4.63 4.28 1aipH1 ASP 81 HB2 -0.13 0.09 0.14 -0.04 2.71 2.77 1aipH1 ASP 81 HB3 -0.12 0.06 0.14 -0.04 2.70 2.74 1aipH1 PHE 82 H 0.01 0.02 -0.36 -0.55 8.34 7.46 1aipH1 PHE 82 HA -0.04 0.14 0.38 -0.75 4.62 4.35 1aipH1 PHE 82 HB2 -0.05 -0.09 0.06 -0.04 3.15 3.03 1aipH1 PHE 82 HB3 -0.04 0.09 -0.08 -0.04 3.06 3.00 1aipH1 PHE 82 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.23 1aipH1 PHE 82 HE2 -0.01 0.03 0.01 -0.04 7.38 7.36 1aipH1 PHE 82 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 1aipH1 VAL 83 H 0.04 0.07 -0.20 -0.55 8.24 7.59 1aipH1 VAL 83 HA -0.02 0.10 0.41 -0.75 4.13 3.86 1aipH1 VAL 83 HB -0.14 0.04 0.16 -0.04 2.12 2.14 1aipH1 VAL 83 HG13 -0.37 0.02 -0.24 -0.04 0.97 0.34 1aipH1 VAL 83 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1aipH1 ALA 84 H -0.27 0.26 -0.16 -0.55 8.40 7.68 1aipH1 ALA 84 HA -0.93 0.02 0.26 -0.75 4.34 2.93 1aipH1 ALA 84 HB3 -0.14 0.04 0.05 -0.04 1.41 1.32 1aipH1 ARG 85 H -0.03 0.35 -0.49 -0.55 8.46 7.72 1aipH1 ARG 85 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1aipH1 ARG 85 HB2 0.04 0.13 0.07 -0.04 1.90 2.09 1aipH1 ARG 85 HB3 0.03 -0.07 0.09 -0.04 1.80 1.81 1aipH1 ARG 85 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1aipH1 ARG 85 HG3 -0.05 0.26 0.10 -0.04 1.67 1.94 1aipH1 ARG 85 HD2 -0.12 -0.06 -0.04 -0.04 3.22 2.96 1aipH1 ARG 85 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1aipH1 ASN 86 H 0.04 0.55 -0.31 -0.55 8.53 8.26 1aipH1 ASN 86 HA 0.06 0.04 0.55 -0.75 4.76 4.66 1aipH1 ASN 86 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 1aipH1 ASN 86 HB3 0.07 0.09 0.21 -0.04 2.79 3.12 1aipH1 ASN 86 HD21 0.04 0.05 0.05 -0.04 7.03 7.13 1aipH1 ASN 86 HD22 0.04 0.05 0.13 -0.04 7.74 7.92 1aipH1 GLU 87 H 0.06 0.20 0.22 -0.55 8.60 8.53 1aipH1 GLU 87 HA 0.06 0.08 0.36 -0.75 4.29 4.04 1aipH1 GLU 87 HB2 0.04 0.04 0.20 -0.04 2.09 2.33 1aipH1 GLU 87 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 1aipH1 GLU 87 HG2 0.04 -0.04 0.12 -0.04 2.34 2.41 1aipH1 GLU 87 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 1aipH1 LEU 88 H 0.07 0.06 -0.44 -0.55 8.37 7.51 1aipH1 LEU 88 HA 0.04 0.09 0.48 -0.75 4.35 4.21 1aipH1 LEU 88 HB2 0.07 -0.03 0.03 -0.04 1.64 1.66 1aipH1 LEU 88 HB3 0.06 0.05 -0.12 -0.04 1.64 1.59 1aipH1 LEU 88 HG 0.02 0.02 0.00 -0.04 1.64 1.64 1aipH1 LEU 88 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1aipH1 LEU 88 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1aipH1 PHE 89 H 0.21 0.28 -0.07 -0.55 8.34 8.21 1aipH1 PHE 89 HA -0.00 0.02 0.38 -0.75 4.62 4.27 1aipH1 PHE 89 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 1aipH1 PHE 89 HB3 0.02 0.24 0.05 -0.04 3.06 3.33 1aipH1 PHE 89 HD2 0.01 0.14 -0.09 -0.04 7.28 7.29 1aipH1 PHE 89 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.20 1aipH1 PHE 89 HZ 0.01 0.11 -0.65 -0.04 7.32 6.76 1aipH1 GLN 90 H 0.17 0.58 -0.18 -0.55 8.47 8.49 1aipH1 GLN 90 HA 0.04 0.02 0.28 -0.75 4.36 3.94 1aipH1 GLN 90 HB2 0.06 0.08 0.08 -0.04 2.15 2.34 1aipH1 GLN 90 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 1aipH1 GLN 90 HG2 0.13 0.18 -0.29 -0.04 2.40 2.39 1aipH1 GLN 90 HG3 0.08 -0.02 -0.14 -0.04 2.39 2.26 1aipH1 GLN 90 HE21 0.11 -0.08 -0.06 -0.04 6.97 6.90 1aipH1 GLN 90 HE22 0.13 0.16 0.00 -0.04 7.69 7.94 1aipH1 ASN 91 H 0.02 0.60 -0.15 -0.55 8.53 8.46 1aipH1 ASN 91 HA -0.00 -0.02 0.40 -0.75 4.76 4.38 1aipH1 ASN 91 HB2 0.00 0.08 0.17 -0.04 2.88 3.09 1aipH1 ASN 91 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 1aipH1 ASN 91 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.95 1aipH1 ASN 91 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1aipH1 LEU 92 H -0.05 0.69 -0.13 -0.55 8.37 8.33 1aipH1 LEU 92 HA -0.10 -0.04 0.32 -0.75 4.35 3.78 1aipH1 LEU 92 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 1aipH1 LEU 92 HB3 -0.18 0.13 0.18 -0.04 1.64 1.72 1aipH1 LEU 92 HG -0.22 -0.00 -0.38 -0.04 1.64 1.00 1aipH1 LEU 92 HD13 -0.16 -0.03 -0.04 -0.04 0.93 0.66 1aipH1 LEU 92 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1aipH1 ALA 93 H -0.21 0.70 -0.32 -0.55 8.40 8.03 1aipH1 ALA 93 HA -0.17 -0.03 0.41 -0.75 4.34 3.80 1aipH1 ALA 93 HB3 -0.21 0.03 0.06 -0.04 1.41 1.24 1aipH1 LYS 94 H -0.04 0.66 0.08 -0.55 8.42 8.57 1aipH1 LYS 94 HA -0.02 0.02 0.42 -0.75 4.32 3.99 1aipH1 LYS 94 HB2 -0.00 0.09 0.22 -0.04 1.87 2.13 1aipH1 LYS 94 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1aipH1 LYS 94 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1aipH1 LYS 94 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1aipH1 LYS 94 HD2 -0.04 -0.00 0.09 -0.04 1.69 1.70 1aipH1 LYS 94 HD3 -0.04 0.03 0.16 -0.04 1.68 1.79 1aipH1 LYS 94 HE2 0.03 0.09 0.05 -0.04 2.99 3.12 1aipH1 LYS 94 HE3 0.09 -0.01 0.03 -0.04 2.99 3.06 1aipH1 ASP 95 H -0.02 0.78 -0.13 -0.55 8.40 8.48 1aipH1 ASP 95 HA 0.02 -0.03 0.36 -0.75 4.63 4.23 1aipH1 ASP 95 HB2 0.00 0.15 0.07 -0.04 2.71 2.89 1aipH1 ASP 95 HB3 0.23 -0.09 -0.04 -0.04 2.70 2.76 1aipH1 LEU 96 H -0.04 0.62 -0.16 -0.55 8.37 8.25 1aipH1 LEU 96 HA 0.00 -0.02 0.43 -0.75 4.35 4.01 1aipH1 LEU 96 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 1aipH1 LEU 96 HB3 -0.06 -0.07 -0.08 -0.04 1.64 1.39 1aipH1 LEU 96 HG -0.13 0.16 0.04 -0.04 1.64 1.67 1aipH1 LEU 96 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.57 1aipH1 LEU 96 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 1aipH1 ALA 97 H -0.02 0.63 -0.21 -0.55 8.40 8.26 1aipH1 ALA 97 HA 0.01 -0.00 0.20 -0.75 4.34 3.80 1aipH1 ALA 97 HB3 0.04 0.03 -0.21 -0.04 1.41 1.23 1aipH1 MET 98 H -0.10 0.59 -0.17 -0.55 8.47 8.25 1aipH1 MET 98 HA -0.75 -0.03 0.33 -0.75 4.52 3.33 1aipH1 MET 98 HB2 -0.32 0.10 0.08 -0.04 2.15 1.97 1aipH1 MET 98 HB3 -0.18 0.08 0.09 -0.04 2.03 1.98 1aipH1 MET 98 HG2 -0.38 -0.00 -0.14 -0.04 2.63 2.07 1aipH1 MET 98 HG3 -1.12 -0.05 -0.00 -0.04 2.56 1.34 1aipH1 MET 98 HE3 -0.09 -0.00 -0.07 -0.04 2.10 1.90 1aipH1 HIS 99 H 0.03 0.60 -0.21 -0.55 8.41 8.29 1aipH1 HIS 99 HA -0.14 -0.05 0.37 -0.75 4.63 4.05 1aipH1 HIS 99 HB2 0.10 -0.02 0.14 -0.04 3.26 3.43 1aipH1 HIS 99 HB3 -0.02 0.21 0.19 -0.04 3.20 3.54 1aipH1 HIS 99 HD2 -0.11 0.04 -0.28 -0.04 6.97 6.57 1aipH1 HIS 99 HE1 0.02 0.22 -0.37 -0.04 7.75 7.58 1aipH1 ILE 100 H 0.02 0.58 -0.15 -0.55 8.25 8.15 1aipH1 ILE 100 HA -0.13 0.01 0.31 -0.75 4.18 3.61 1aipH1 ILE 100 HB -0.07 0.09 0.00 -0.04 1.89 1.87 1aipH1 ILE 100 HG12 -0.19 -0.08 -0.02 -0.04 1.49 1.16 1aipH1 ILE 100 HG13 -0.05 0.55 0.09 -0.04 1.21 1.76 1aipH1 ILE 100 HG23 -0.29 -0.01 -0.14 -0.04 0.93 0.44 1aipH1 ILE 100 HD13 -0.23 -0.04 -0.14 -0.04 0.88 0.43 1aipH1 ALA 101 H -0.08 0.49 -0.29 -0.55 8.40 7.97 1aipH1 ALA 101 HA -0.01 -0.03 0.26 -0.75 4.34 3.80 1aipH1 ALA 101 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1aipH1 MET 102 H -0.20 0.35 -0.28 -0.55 8.47 7.80 1aipH1 MET 102 HA -0.14 0.05 0.58 -0.75 4.52 4.25 1aipH1 MET 102 HB2 -0.20 -0.08 0.06 -0.04 2.15 1.89 1aipH1 MET 102 HB3 -0.27 0.03 0.18 -0.04 2.03 1.94 1aipH1 MET 102 HG2 -0.16 -0.06 -0.02 -0.04 2.63 2.36 1aipH1 MET 102 HG3 -0.17 0.06 -0.25 -0.04 2.56 2.16 1aipH1 MET 102 HE3 -0.08 0.01 -0.02 -0.04 2.10 1.97 1aipH1 MET 103 H -0.37 0.64 0.18 -0.55 8.47 8.37 1aipH1 MET 103 HA -0.17 0.04 0.40 -0.75 4.52 4.03 1aipH1 MET 103 HB2 -0.80 0.04 0.06 -0.04 2.15 1.40 1aipH1 MET 103 HB3 -0.21 0.01 -0.11 -0.04 2.03 1.67 1aipH1 MET 103 HG2 -0.28 -0.03 -0.02 -0.04 2.63 2.26 1aipH1 MET 103 HG3 -0.12 0.06 0.05 -0.04 2.56 2.52 1aipH1 MET 103 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.93 1aipH1 ASN 104 H -0.13 0.46 -0.41 -0.55 8.53 7.90 1aipH1 ASN 104 HA -0.06 0.05 0.29 -0.75 4.76 4.29 1aipH1 ASN 104 HB2 -0.04 0.05 -0.07 -0.04 2.88 2.78 1aipH1 ASN 104 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.70 1aipH1 ASN 104 HD21 0.02 -0.09 0.01 -0.04 7.03 6.93 1aipH1 ASN 104 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1aipH1 PRO 105 HA 0.00 0.20 0.42 -0.51 4.44 4.55 1aipH1 PRO 105 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 1aipH1 PRO 105 HB3 -0.04 0.02 -0.11 -0.04 2.02 1.85 1aipH1 PRO 105 HG2 -0.93 -0.03 -0.08 -0.04 2.03 0.95 1aipH1 PRO 105 HG3 -0.38 -0.06 -0.03 -0.04 2.03 1.52 1aipH1 PRO 105 HD2 -0.21 0.08 0.10 -0.04 3.68 3.62 1aipH1 PRO 105 HD3 -0.14 0.06 -0.19 -0.04 3.65 3.33 1aipH1 ARG 106 H 0.10 0.57 0.43 -0.55 8.46 9.01 1aipH1 ARG 106 HA 0.01 0.16 0.84 -0.75 4.34 4.60 1aipH1 ARG 106 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 1aipH1 ARG 106 HB3 -0.19 -0.07 0.06 -0.04 1.80 1.56 1aipH1 ARG 106 HG2 -0.24 -0.00 0.12 -0.04 1.67 1.51 1aipH1 ARG 106 HG3 -0.07 0.03 0.04 -0.04 1.67 1.62 1aipH1 ARG 106 HD2 -0.16 -0.03 -0.04 -0.04 3.22 2.95 1aipH1 ARG 106 HD3 -0.53 -0.03 -0.02 -0.04 3.22 2.59 1aipH1 TYR 107 H 0.27 0.46 0.33 -0.55 8.29 8.81 1aipH1 TYR 107 HA 0.08 0.23 0.92 -0.75 4.56 5.03 1aipH1 TYR 107 HB2 0.07 -0.05 -0.13 -0.04 3.06 2.91 1aipH1 TYR 107 HB3 0.06 -0.05 0.08 -0.04 2.98 3.03 1aipH1 TYR 107 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 1aipH1 TYR 107 HE2 0.05 0.02 -0.05 -0.04 6.85 6.82 1aipH1 VAL 108 H 0.24 0.14 0.17 -0.55 8.24 8.25 1aipH1 VAL 108 HA 0.42 0.14 0.71 -0.75 4.13 4.65 1aipH1 VAL 108 HB 0.13 -0.12 0.23 -0.04 2.12 2.31 1aipH1 VAL 108 HG13 0.15 0.08 -0.02 -0.04 0.97 1.14 1aipH1 VAL 108 HG23 0.13 0.06 -0.02 -0.04 0.95 1.08 1aipH1 SER 109 H 0.12 0.12 0.18 -0.55 8.46 8.34 1aipH1 SER 109 HA 0.05 0.18 0.85 -0.75 4.49 4.82 1aipH1 SER 109 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 1aipH1 SER 109 HB3 0.05 0.11 0.01 -0.04 3.93 4.06 1aipH1 ALA 110 H 0.01 0.17 0.15 -0.55 8.40 8.18 1aipH1 ALA 110 HA -0.07 0.16 0.46 -0.75 4.34 4.13 1aipH1 ALA 110 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1aipH1 GLU 111 H -0.02 0.10 0.03 -0.55 8.60 8.17 1aipH1 GLU 111 HA -0.03 0.12 0.34 -0.75 4.29 3.97 1aipH1 GLU 111 HB2 -0.01 0.07 -0.00 -0.04 2.09 2.11 1aipH1 GLU 111 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1aipH1 GLU 111 HG2 0.00 -0.08 -0.07 -0.04 2.34 2.15 1aipH1 GLU 111 HG3 0.00 0.09 -0.02 -0.04 2.34 2.38 1aipH1 GLU 112 H -0.02 -0.01 -1.00 -0.55 8.60 7.02 1aipH1 GLU 112 HA 0.03 0.04 0.34 -0.75 4.29 3.94 1aipH1 GLU 112 HB2 0.07 -0.24 0.09 -0.04 2.09 1.98 1aipH1 GLU 112 HB3 0.07 0.25 0.06 -0.04 1.99 2.32 1aipH1 GLU 112 HG2 0.39 0.07 0.08 -0.04 2.34 2.85 1aipH1 GLU 112 HG3 0.11 0.04 0.16 -0.04 2.34 2.61 1aipH1 ILE 113 H -0.16 0.57 -0.45 -0.55 8.25 7.67 1aipH1 ILE 113 HA -0.20 0.20 0.88 -0.75 4.18 4.30 1aipH1 ILE 113 HB -0.19 -0.04 0.07 -0.04 1.89 1.70 1aipH1 ILE 113 HG12 -1.71 -0.00 -0.12 -0.04 1.49 -0.38 1aipH1 ILE 113 HG13 -0.48 0.15 0.10 -0.04 1.21 0.94 1aipH1 ILE 113 HG23 -0.15 0.03 -0.10 -0.04 0.93 0.66 1aipH1 ILE 113 HD13 -0.26 -0.04 -0.04 -0.04 0.88 0.50 1aipH1 PRO 114 HA -0.01 0.09 0.48 -0.51 4.44 4.48 1aipH1 PRO 114 HB2 0.01 -0.13 0.00 -0.04 2.28 2.12 1aipH1 PRO 114 HB3 0.01 0.10 0.12 -0.04 2.02 2.22 1aipH1 PRO 114 HG2 0.04 -0.08 0.08 -0.04 2.03 2.03 1aipH1 PRO 114 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1aipH1 PRO 114 HD2 0.02 0.08 0.26 -0.04 3.68 4.01 1aipH1 PRO 114 HD3 0.05 0.32 0.26 -0.04 3.65 4.24 1aipH1 ALA 115 H -0.02 0.19 0.21 -0.55 8.40 8.24 1aipH1 ALA 115 HA -0.04 0.15 0.47 -0.75 4.34 4.17 1aipH1 ALA 115 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1aipH1 GLU 116 H -0.01 0.18 -0.04 -0.55 8.60 8.18 1aipH1 GLU 116 HA -0.02 0.05 0.36 -0.75 4.29 3.93 1aipH1 GLU 116 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 1aipH1 GLU 116 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1aipH1 GLU 116 HG2 0.01 0.07 -0.42 -0.04 2.34 1.96 1aipH1 GLU 116 HG3 0.00 0.06 -0.05 -0.04 2.34 2.32 1aipH1 GLU 117 H -0.01 0.24 -1.03 -0.55 8.60 7.26 1aipH1 GLU 117 HA 0.01 0.13 0.65 -0.75 4.29 4.32 1aipH1 GLU 117 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1aipH1 GLU 117 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 1aipH1 GLU 117 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 1aipH1 GLU 117 HG3 0.11 0.04 0.02 -0.04 2.34 2.47 1aipH1 LEU 118 H -0.04 0.32 0.07 -0.55 8.37 8.18 1aipH1 LEU 118 HA -0.12 0.05 0.47 -0.75 4.35 4.00 1aipH1 LEU 118 HB2 -0.07 0.16 0.28 -0.04 1.64 1.97 1aipH1 LEU 118 HB3 -0.11 -0.07 0.05 -0.04 1.64 1.47 1aipH1 LEU 118 HG -0.05 -0.01 -0.01 -0.04 1.64 1.53 1aipH1 LEU 118 HD13 -0.06 0.08 -0.11 -0.04 0.93 0.81 1aipH1 LEU 118 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.77 1aipH1 GLU 119 H -0.05 0.50 -0.05 -0.55 8.60 8.45 1aipH1 GLU 119 HA -0.07 0.02 0.34 -0.75 4.29 3.82 1aipH1 GLU 119 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1aipH1 GLU 119 HB3 -0.03 0.04 -0.09 -0.04 1.99 1.87 1aipH1 GLU 119 HG2 -0.03 -0.05 -0.13 -0.04 2.34 2.09 1aipH1 GLU 119 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 1aipH1 LYS 120 H -0.03 0.31 -0.35 -0.55 8.42 7.79 1aipH1 LYS 120 HA -0.02 0.00 0.30 -0.75 4.32 3.86 1aipH1 GLU 121 H -0.10 0.21 -0.78 -0.55 8.60 7.39 1aipH1 GLU 121 HA -0.04 0.11 0.64 -0.75 4.29 4.25 1aipH1 GLU 121 HB2 -0.26 0.09 0.21 -0.04 2.09 2.10 1aipH1 GLU 121 HB3 -0.36 -0.06 -0.00 -0.04 1.99 1.53 1aipH1 GLU 121 HG2 -0.08 0.01 -0.07 -0.04 2.34 2.16 1aipH1 GLU 121 HG3 -0.31 -0.00 -0.01 -0.04 2.34 1.97 1aipH1 ARG 122 H -0.29 0.80 0.24 -0.55 8.46 8.66 1aipH1 ARG 122 HA -0.73 -0.02 0.36 -0.75 4.34 3.20 1aipH1 ARG 122 HB2 -0.30 -0.01 0.10 -0.04 1.90 1.66 1aipH1 ARG 122 HB3 -0.16 0.07 0.09 -0.04 1.80 1.76 1aipH1 ARG 122 HG2 -0.08 0.00 -0.26 -0.04 1.67 1.30 1aipH1 ARG 122 HG3 -0.12 -0.07 -0.01 -0.04 1.67 1.43 1aipH1 ARG 122 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.06 1aipH1 ARG 122 HD3 -0.09 0.00 -0.04 -0.04 3.22 3.05 1aipH1 GLN 123 H -0.05 0.52 -0.58 -0.55 8.47 7.81 1aipH1 GLN 123 HA 0.01 0.01 0.57 -0.75 4.36 4.19 1aipH1 GLN 123 HB2 -0.01 0.25 0.00 -0.04 2.15 2.35 1aipH1 GLN 123 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1aipH1 GLN 123 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.34 1aipH1 GLN 123 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 1aipH1 GLN 123 HE21 -0.03 -0.00 -0.14 -0.04 6.97 6.76 1aipH1 GLN 123 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.55 1aipH1 ILE 124 H 0.07 1.15 0.02 -0.55 8.25 8.94 1aipH1 ILE 124 HA 0.04 0.04 0.69 -0.75 4.18 4.20 1aipH1 ILE 124 HB 0.12 0.08 0.10 -0.04 1.89 2.15 1aipH1 ILE 124 HG12 0.02 -0.09 0.06 -0.04 1.49 1.44 1aipH1 ILE 124 HG13 0.03 0.18 0.20 -0.04 1.21 1.58 1aipH1 ILE 124 HG23 0.02 -0.02 0.10 -0.04 0.93 0.99 1aipH1 ILE 124 HD13 0.02 -0.04 0.07 -0.04 0.88 0.89 1aipH1 TYR 125 H 0.24 0.28 -0.54 -0.55 8.29 7.72 1aipH1 TYR 125 HA -0.02 0.11 0.52 -0.75 4.56 4.41 1aipH1 TYR 125 HB2 -0.03 0.63 0.27 -0.04 3.06 3.88 1aipH1 TYR 125 HB3 -0.02 -0.12 0.03 -0.04 2.98 2.83 1aipH1 TYR 125 HD2 -0.05 0.05 -0.08 -0.04 7.15 7.03 1aipH1 TYR 125 HE2 -0.10 -0.07 -0.22 -0.04 6.85 6.42 1aipH1 ILE 126 H 0.09 0.17 -0.25 -0.55 8.25 7.71 1aipH1 ILE 126 HA 0.04 0.14 0.71 -0.75 4.18 4.32 1aipH1 ILE 126 HB 0.03 0.09 -0.02 -0.04 1.89 1.95 1aipH1 ILE 126 HG12 0.07 0.13 0.14 -0.04 1.49 1.79 1aipH1 ILE 126 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 1aipH1 ILE 126 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1aipH1 ILE 126 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 1aipH1 GLN 127 H 0.04 0.21 -0.24 -0.55 8.47 7.93 1aipH1 GLN 127 HA 0.01 0.09 0.43 -0.75 4.36 4.13 1aipH1 GLN 127 HB2 0.02 0.12 0.26 -0.04 2.15 2.50 1aipH1 GLN 127 HB3 0.01 0.03 0.00 -0.04 2.02 2.02 1aipH1 GLN 127 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 1aipH1 GLN 127 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1aipH1 GLN 127 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1aipH1 GLN 127 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1aipH1 ALA 128 H -0.00 0.27 -0.25 -0.55 8.40 7.87 1aipH1 ALA 128 HA -0.01 0.12 0.66 -0.75 4.34 4.37 1aipH1 ALA 128 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1aipH1 ALA 129 H 0.00 0.10 -0.84 -0.55 8.40 7.12 1aipH1 ALA 129 HA -0.01 0.17 0.71 -0.75 4.34 4.46 1aipH1 ALA 129 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1aipH1 LEU 130 H 0.01 0.49 0.11 -0.55 8.37 8.43 1aipH1 LEU 130 HA 0.00 0.79 0.57 -0.75 4.35 4.96 1aipH1 LEU 130 HB2 0.01 -0.10 0.13 -0.04 1.64 1.63 1aipH1 LEU 130 HB3 0.01 0.18 0.17 -0.04 1.64 1.96 1aipH1 LEU 130 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 1aipH1 LEU 130 HD13 0.00 -0.05 0.02 -0.04 0.93 0.87 1aipH1 LEU 130 HD23 0.01 -0.06 -0.04 -0.04 0.89 0.76 1aipH1 ASN 131 H 0.00 -0.18 -1.00 -0.55 8.53 6.81 1aipH1 ASN 131 HA 0.00 0.04 0.47 -0.75 4.76 4.52 1aipH1 ASN 131 HB2 -0.00 0.03 0.23 -0.04 2.88 3.09 1aipH1 ASN 131 HB3 -0.00 -0.21 0.11 -0.04 2.79 2.65 1aipH1 ASN 131 HD21 0.00 -0.15 0.02 -0.04 7.03 6.86 1aipH1 ASN 131 HD22 0.00 0.20 0.13 -0.04 7.74 8.03 1aipH1 GLU 132 H -0.00 0.11 -0.12 -0.55 8.60 8.04 1aipH1 GLU 132 HA -0.00 0.03 0.47 -0.75 4.29 4.04 1aipH1 GLU 132 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 1aipH1 GLU 132 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 1aipH1 GLU 132 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 1aipH1 GLU 132 HG3 -0.01 -0.08 0.09 -0.04 2.34 2.30 1aipH1 GLY 133 H -0.00 0.44 0.22 -0.55 8.43 8.54 1aipH1 GLY 133 HA2 -0.00 -0.07 0.27 -0.51 4.01 3.69 1aipH1 GLY 133 HA3 -0.00 0.03 0.79 -0.51 4.01 4.32 1aipH1 LYS 134 H 0.00 0.04 0.08 -0.55 8.42 7.98 1aipH1 LYS 134 HA 0.00 -0.08 0.33 -0.75 4.32 3.82 1aipH1 LYS 134 HB2 0.00 0.12 -0.26 -0.04 1.87 1.69 1aipH1 LYS 134 HB3 0.00 -0.18 -0.13 -0.04 1.79 1.44 1aipH1 LYS 134 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.33 1aipH1 LYS 134 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1aipH1 LYS 134 HD2 -0.00 -0.12 -0.16 -0.04 1.69 1.37 1aipH1 LYS 134 HD3 -0.00 0.09 -0.05 -0.04 1.68 1.67 1aipH1 LYS 134 HE2 -0.01 0.11 0.09 -0.04 2.99 3.14 1aipH1 LYS 134 HE3 -0.00 -0.09 0.04 -0.04 2.99 2.89 1aipH1 PRO 135 HA 0.00 0.34 0.59 -0.51 4.44 4.86 1aipH1 PRO 135 HB2 0.00 -0.35 0.32 -0.04 2.28 2.21 1aipH1 PRO 135 HB3 0.00 0.16 0.16 -0.04 2.02 2.30 1aipH1 PRO 135 HG2 0.00 -0.29 0.06 -0.04 2.03 1.77 1aipH1 PRO 135 HG3 0.00 0.13 0.09 -0.04 2.03 2.21 1aipH1 PRO 135 HD2 0.00 0.02 0.11 -0.04 3.68 3.76 1aipH1 PRO 135 HD3 0.00 0.19 0.10 -0.04 3.65 3.90 1aipH1 GLN 136 H 0.00 0.08 0.22 -0.55 8.47 8.23 1aipH1 GLN 136 HA 0.01 0.23 0.88 -0.75 4.36 4.72 1aipH1 GLN 136 HB2 0.01 0.12 0.06 -0.04 2.15 2.30 1aipH1 GLN 136 HB3 0.00 -0.03 0.16 -0.04 2.02 2.12 1aipH1 GLN 136 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1aipH1 GLN 136 HG3 0.00 0.06 -0.01 -0.04 2.39 2.40 1aipH1 GLN 136 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 1aipH1 GLN 136 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1aipH1 GLN 137 H 0.00 0.09 0.16 -0.55 8.47 8.18 1aipH1 GLN 137 HA 0.00 0.13 0.37 -0.75 4.36 4.10 1aipH1 ILE 138 H 0.01 -0.01 -0.41 -0.55 8.25 7.28 1aipH1 ILE 138 HA 0.01 0.22 0.62 -0.75 4.18 4.28 1aipH1 ILE 138 HB 0.01 0.03 -0.11 -0.04 1.89 1.78 1aipH1 ILE 138 HG12 0.00 0.05 -0.11 -0.04 1.49 1.39 1aipH1 ILE 138 HG13 0.00 -0.12 -0.02 -0.04 1.21 1.03 1aipH1 ILE 138 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1aipH1 ILE 138 HD13 0.00 0.02 -0.01 -0.04 0.88 0.86 1aipH1 ALA 139 H 0.01 0.13 -0.49 -0.55 8.40 7.50 1aipH1 ALA 139 HA 0.02 0.10 0.42 -0.75 4.34 4.12 1aipH1 ALA 139 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1aipH1 GLU 140 H 0.02 0.82 -0.08 -0.55 8.60 8.80 1aipH1 GLU 140 HA 0.03 0.06 0.47 -0.75 4.29 4.09 1aipH1 LYS 141 H 0.02 0.13 -1.04 -0.55 8.42 6.98 1aipH1 LYS 141 HA 0.02 0.13 0.76 -0.75 4.32 4.47 1aipH1 LYS 141 HB2 0.01 0.27 0.15 -0.04 1.87 2.26 1aipH1 LYS 141 HB3 0.01 0.04 0.00 -0.04 1.79 1.81 1aipH1 LYS 141 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1aipH1 LYS 141 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1aipH1 LYS 141 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 1aipH1 LYS 141 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1aipH1 LYS 141 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1aipH1 LYS 141 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1aipH1 ILE 142 H 0.03 0.19 -0.02 -0.55 8.25 7.90 1aipH1 ILE 142 HA 0.02 0.12 0.64 -0.75 4.18 4.21 1aipH1 ILE 142 HB 0.02 0.02 0.20 -0.04 1.89 2.09 1aipH1 ILE 142 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1aipH1 ILE 142 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 1aipH1 ILE 142 HG23 0.00 0.01 -0.10 -0.04 0.93 0.81 1aipH1 ILE 142 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1aipH1 ALA 143 H 0.06 0.33 -0.06 -0.55 8.40 8.18 1aipH1 ALA 143 HA 0.20 0.11 0.61 -0.75 4.34 4.49 1aipH1 ALA 143 HB3 0.17 0.04 -0.01 -0.04 1.41 1.56 1aipH1 GLU 144 H 0.05 0.14 -0.52 -0.55 8.60 7.72 1aipH1 GLU 144 HA 0.02 0.02 0.35 -0.75 4.29 3.92 1aipH1 GLY 145 H 0.07 0.11 -1.05 -0.55 8.43 7.01 1aipH1 GLY 145 HA2 0.05 0.15 0.79 -0.51 4.01 4.50 1aipH1 GLY 145 HA3 0.04 0.10 0.19 -0.51 4.01 3.83 1aipH1 ARG 146 H 0.16 0.30 -0.13 -0.55 8.46 8.24 1aipH1 ARG 146 HA 0.07 0.13 0.66 -0.75 4.34 4.45 1aipH1 ARG 146 HB2 0.01 0.22 0.21 -0.04 1.90 2.30 1aipH1 ARG 146 HB3 0.10 0.00 0.14 -0.04 1.80 2.01 1aipH1 ARG 146 HG2 -0.05 -0.06 0.11 -0.04 1.67 1.63 1aipH1 ARG 146 HG3 -0.14 0.05 0.05 -0.04 1.67 1.58 1aipH1 ARG 146 HD2 -1.49 -0.01 -0.08 -0.04 3.22 1.60 1aipH1 ARG 146 HD3 -0.33 -0.05 -0.09 -0.04 3.22 2.71 1aipH1 LEU 147 H 0.30 0.39 -0.04 -0.55 8.37 8.47 1aipH1 LEU 147 HA 0.32 0.03 0.37 -0.75 4.35 4.31 1aipH1 LEU 147 HB2 0.04 0.12 0.02 -0.04 1.64 1.78 1aipH1 LEU 147 HB3 0.02 0.00 -0.14 -0.04 1.64 1.49 1aipH1 LEU 147 HG -0.53 0.07 0.04 -0.04 1.64 1.18 1aipH1 LEU 147 HD13 -0.17 -0.00 -0.00 -0.04 0.93 0.72 1aipH1 LEU 147 HD23 -0.45 -0.02 0.03 -0.04 0.89 0.41 1aipH1 LYS 148 H 0.11 0.18 -0.54 -0.55 8.42 7.61 1aipH1 LYS 148 HA 0.07 0.00 0.33 -0.75 4.32 3.97 1aipH1 LYS 148 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 1aipH1 LYS 148 HB3 0.06 0.19 0.01 -0.04 1.79 2.02 1aipH1 LYS 148 HG2 0.04 0.04 -0.21 -0.04 1.46 1.29 1aipH1 LYS 148 HG3 0.04 -0.05 -0.03 -0.04 1.46 1.38 1aipH1 LYS 148 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 1aipH1 LYS 148 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1aipH1 LYS 148 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1aipH1 LYS 148 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1aipH1 LYS 149 H 0.11 0.29 -0.33 -0.55 8.42 7.94 1aipH1 LYS 149 HA 0.06 0.04 0.35 -0.75 4.32 4.01 1aipH1 LYS 149 HB2 0.06 -0.01 0.16 -0.04 1.87 2.05 1aipH1 LYS 149 HB3 0.10 0.09 0.12 -0.04 1.79 2.06 1aipH1 LYS 149 HG2 0.05 -0.00 -0.09 -0.04 1.46 1.38 1aipH1 LYS 149 HG3 0.04 -0.01 0.04 -0.04 1.46 1.48 1aipH1 LYS 149 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1aipH1 LYS 149 HD3 0.02 0.01 0.02 -0.04 1.68 1.70 1aipH1 LYS 149 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1aipH1 LYS 149 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1aipH1 TYR 150 H 0.28 0.27 -0.16 -0.55 8.29 8.14 1aipH1 TYR 150 HA 0.08 0.04 0.38 -0.75 4.56 4.31 1aipH1 TYR 150 HB2 0.24 -0.01 0.09 -0.04 3.06 3.34 1aipH1 TYR 150 HB3 0.12 0.15 0.20 -0.04 2.98 3.41 1aipH1 TYR 150 HD2 0.07 0.02 -0.05 -0.04 7.15 7.15 1aipH1 TYR 150 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1aipH1 LEU 151 H 0.17 0.60 -0.06 -0.55 8.37 8.53 1aipH1 LEU 151 HA -0.08 -0.06 0.43 -0.75 4.35 3.89 1aipH1 LEU 151 HB2 0.05 0.19 0.09 -0.04 1.64 1.93 1aipH1 LEU 151 HB3 0.02 -0.12 0.02 -0.04 1.64 1.52 1aipH1 LEU 151 HG 0.15 0.21 0.02 -0.04 1.64 1.97 1aipH1 LEU 151 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 1aipH1 LEU 151 HD23 0.09 -0.03 -0.03 -0.04 0.89 0.87 1aipH1 GLU 152 H 0.03 0.47 -0.30 -0.55 8.60 8.26 1aipH1 GLU 152 HA 0.02 0.06 0.19 -0.75 4.29 3.79 1aipH1 GLU 152 HB2 0.02 0.10 0.05 -0.04 2.09 2.23 1aipH1 GLU 152 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1aipH1 GLU 152 HG2 0.03 -0.10 0.05 -0.04 2.34 2.28 1aipH1 GLU 152 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.30 1aipH1 GLU 153 H -0.06 0.27 -0.60 -0.55 8.60 7.66 1aipH1 GLU 153 HA -0.02 0.16 0.73 -0.75 4.29 4.40 1aipH1 GLU 153 HB2 -0.13 0.06 0.21 -0.04 2.09 2.19 1aipH1 GLU 153 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.89 1aipH1 GLU 153 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.22 1aipH1 GLU 153 HG3 0.01 0.29 -0.01 -0.04 2.34 2.58 1aipH1 VAL 154 H -0.24 0.41 0.16 -0.55 8.24 8.03 1aipH1 VAL 154 HA -0.03 0.23 0.67 -0.75 4.13 4.26 1aipH1 VAL 154 HB 0.06 -0.08 0.11 -0.04 2.12 2.17 1aipH1 VAL 154 HG13 -0.42 0.05 0.03 -0.04 0.97 0.59 1aipH1 VAL 154 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.62 1aipH1 VAL 155 H -0.02 0.60 -0.08 -0.55 8.24 8.19 1aipH1 VAL 155 HA 0.16 0.09 0.85 -0.75 4.13 4.48 1aipH1 VAL 155 HB 0.02 0.23 0.10 -0.04 2.12 2.43 1aipH1 VAL 155 HG13 0.05 -0.12 -0.35 -0.04 0.97 0.52 1aipH1 VAL 155 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.71 1aipH1 LEU 156 H 0.13 0.63 0.22 -0.55 8.37 8.80 1aipH1 LEU 156 HA 0.02 0.09 0.29 -0.75 4.35 3.99 1aipH1 LEU 156 HB2 -0.17 0.07 0.16 -0.04 1.64 1.65 1aipH1 LEU 156 HB3 0.10 0.04 0.41 -0.04 1.64 2.15 1aipH1 LEU 156 HG -0.05 -0.06 -0.30 -0.04 1.64 1.19 1aipH1 LEU 156 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.71 1aipH1 LEU 156 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 1aipH1 LEU 157 H 0.04 0.51 0.00 -0.55 8.37 8.37 1aipH1 LEU 157 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 1aipH1 LEU 157 HB2 0.02 -0.01 0.16 -0.04 1.64 1.77 1aipH1 LEU 157 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 1aipH1 LEU 157 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1aipH1 LEU 157 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1aipH1 LEU 157 HD23 0.05 0.08 -0.11 -0.04 0.89 0.87 1aipH1 GLU 158 H 0.02 0.19 -0.29 -0.55 8.60 7.98 1aipH1 GLU 158 HA 0.01 -0.02 0.52 -0.75 4.29 4.04 1aipH1 GLU 158 HB2 0.02 0.35 -0.18 -0.04 2.09 2.23 1aipH1 GLU 158 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.91 1aipH1 GLU 158 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.17 1aipH1 GLU 158 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.21 1aipH1 GLN 159 H 0.02 0.25 -0.42 -0.55 8.47 7.77 1aipH1 GLN 159 HA 0.05 0.34 0.62 -0.75 4.36 4.61 1aipH1 GLN 159 HB2 0.13 0.04 0.08 -0.04 2.15 2.36 1aipH1 GLN 159 HB3 0.22 -0.02 -0.07 -0.04 2.02 2.11 1aipH1 GLN 159 HG2 0.04 0.29 0.03 -0.04 2.40 2.72 1aipH1 GLN 159 HG3 0.04 0.05 -0.39 -0.04 2.39 2.05 1aipH1 GLN 159 HE21 -0.03 -0.04 -0.32 -0.04 6.97 6.54 1aipH1 GLN 159 HE22 -0.01 0.83 -0.08 -0.04 7.69 8.39 1aipH1 PRO 160 HA 0.08 0.02 0.47 -0.51 4.44 4.50 1aipH1 PRO 160 HB2 0.04 -0.02 0.01 -0.04 2.28 2.28 1aipH1 PRO 160 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 1aipH1 PRO 160 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 1aipH1 PRO 160 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1aipH1 PRO 160 HD2 0.06 0.16 0.25 -0.04 3.68 4.11 1aipH1 PRO 160 HD3 0.04 0.20 0.27 -0.04 3.65 4.12 1aipH1 PHE 161 H 0.19 0.59 0.32 -0.55 8.34 8.88 1aipH1 PHE 161 HA 0.02 -0.02 0.27 -0.75 4.62 4.14 1aipH1 PHE 161 HB2 -0.07 0.03 -0.03 -0.04 3.15 3.05 1aipH1 PHE 161 HB3 -0.02 0.15 0.08 -0.04 3.06 3.23 1aipH1 PHE 161 HD2 -0.07 0.07 -0.08 -0.04 7.28 7.15 1aipH1 PHE 161 HE2 -0.03 0.10 -0.12 -0.04 7.38 7.29 1aipH1 PHE 161 HZ -0.04 0.04 -0.08 -0.04 7.32 7.20 1aipH1 VAL 162 H 0.30 0.14 0.13 -0.55 8.24 8.26 1aipH1 VAL 162 HA -0.19 0.15 0.32 -0.75 4.13 3.66 1aipH1 VAL 162 HB -0.12 0.00 0.17 -0.04 2.12 2.13 1aipH1 VAL 162 HG13 -0.36 -0.02 -0.21 -0.04 0.97 0.34 1aipH1 VAL 162 HG23 -0.24 0.02 0.07 -0.04 0.95 0.76 1aipH1 LYS 163 H -2.11 0.05 -0.45 -0.55 8.42 5.36 1aipH1 LYS 163 HA -0.30 0.24 0.90 -0.75 4.32 4.40 1aipH1 LYS 163 HB2 -0.56 -0.02 -0.04 -0.04 1.87 1.21 1aipH1 LYS 163 HB3 -0.09 0.01 0.12 -0.04 1.79 1.78 1aipH1 LYS 163 HG2 -0.29 0.08 -0.18 -0.04 1.46 1.03 1aipH1 LYS 163 HG3 -0.33 -0.02 -0.10 -0.04 1.46 0.96 1aipH1 LYS 163 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1aipH1 LYS 163 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1aipH1 LYS 163 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1aipH1 LYS 163 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1aipH1 ASP 164 H -0.24 0.53 -0.39 -0.55 8.40 7.75 1aipH1 ASP 164 HA 0.00 0.05 0.38 -0.75 4.63 4.31 1aipH1 ASP 164 HB2 0.14 0.22 -0.03 -0.04 2.71 3.00 1aipH1 ASP 164 HB3 0.31 -0.03 0.04 -0.04 2.70 2.98 1aipH1 ASP 165 H -0.02 0.16 0.02 -0.55 8.40 8.01 1aipH1 ASP 165 HA 0.03 0.18 0.18 -0.75 4.63 4.26 1aipH1 ASP 165 HB2 0.00 0.02 0.05 -0.04 2.71 2.75 1aipH1 ASP 165 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 1aipH1 LYS 166 H 0.04 -0.09 -0.92 -0.55 8.42 6.89 1aipH1 LYS 166 HA 0.02 0.10 0.47 -0.75 4.32 4.16 1aipH1 VAL 167 H 0.08 0.58 -0.00 -0.55 8.24 8.35 1aipH1 VAL 167 HA 0.02 0.19 1.04 -0.75 4.13 4.62 1aipH1 VAL 167 HB -0.00 -0.03 0.03 -0.04 2.12 2.07 1aipH1 VAL 167 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1aipH1 VAL 167 HG23 0.02 0.05 -0.20 -0.04 0.95 0.78 1aipH1 LYS 168 H 0.01 0.09 0.14 -0.55 8.42 8.10 1aipH1 LYS 168 HA 0.03 0.24 0.58 -0.75 4.32 4.41 1aipH1 LYS 168 HB2 -0.01 -0.16 0.12 -0.04 1.87 1.78 1aipH1 LYS 168 HB3 -0.01 0.15 0.06 -0.04 1.79 1.95 1aipH1 LYS 168 HG2 0.02 0.21 -0.17 -0.04 1.46 1.48 1aipH1 LYS 168 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.37 1aipH1 LYS 168 HD2 0.00 -0.09 0.02 -0.04 1.69 1.58 1aipH1 LYS 168 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1aipH1 LYS 168 HE2 0.02 0.28 0.04 -0.04 2.99 3.28 1aipH1 LYS 168 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1aipH1 VAL 169 H -0.03 0.91 0.27 -0.55 8.24 8.84 1aipH1 VAL 169 HA -0.20 -0.05 0.36 -0.75 4.13 3.49 1aipH1 VAL 169 HB -0.11 0.15 0.33 -0.04 2.12 2.45 1aipH1 VAL 169 HG13 -0.19 -0.05 -0.18 -0.04 0.97 0.52 1aipH1 VAL 169 HG23 -0.37 0.07 0.02 -0.04 0.95 0.63 1aipH1 LYS 170 H -0.05 0.70 0.10 -0.55 8.42 8.61 1aipH1 LYS 170 HA -0.06 -0.01 0.35 -0.75 4.32 3.85 1aipH1 LYS 170 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 1aipH1 LYS 170 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 1aipH1 LYS 170 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.39 1aipH1 LYS 170 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1aipH1 LYS 170 HD2 -0.01 -0.01 -0.22 -0.04 1.69 1.41 1aipH1 LYS 170 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1aipH1 LYS 170 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1aipH1 LYS 170 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1aipH1 GLU 171 H -0.05 0.21 -0.38 -0.55 8.60 7.83 1aipH1 GLU 171 HA -0.04 -0.03 0.35 -0.75 4.29 3.81 1aipH1 GLU 171 HB2 -0.05 0.30 0.14 -0.04 2.09 2.44 1aipH1 GLU 171 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.83 1aipH1 GLU 171 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1aipH1 GLU 171 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1aipH1 LEU 172 H -0.15 0.50 -0.07 -0.55 8.37 8.10 1aipH1 LEU 172 HA -0.18 -0.02 0.34 -0.75 4.35 3.73 1aipH1 LEU 172 HB2 -0.48 -0.04 0.05 -0.04 1.64 1.13 1aipH1 LEU 172 HB3 -0.35 0.19 0.15 -0.04 1.64 1.59 1aipH1 LEU 172 HG -0.34 -0.00 -0.21 -0.04 1.64 1.04 1aipH1 LEU 172 HD13 -0.25 -0.02 0.03 -0.04 0.93 0.65 1aipH1 LEU 172 HD23 -1.24 -0.01 -0.07 -0.04 0.89 -0.47 1aipH1 ILE 173 H -0.13 0.47 -0.30 -0.55 8.25 7.75 1aipH1 ILE 173 HA -0.09 -0.00 0.38 -0.75 4.18 3.71 1aipH1 ILE 173 HB -0.06 0.18 0.21 -0.04 1.89 2.17 1aipH1 ILE 173 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.27 1aipH1 ILE 173 HG13 -0.13 0.02 -0.08 -0.04 1.21 0.98 1aipH1 ILE 173 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1aipH1 ILE 173 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 1aipH1 GLN 174 H -0.05 0.72 0.13 -0.55 8.47 8.72 1aipH1 GLN 174 HA -0.02 -0.06 0.35 -0.75 4.36 3.88 1aipH1 GLN 174 HB2 -0.04 0.09 0.14 -0.04 2.15 2.31 1aipH1 GLN 174 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.83 1aipH1 GLN 174 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1aipH1 GLN 174 HG3 -0.03 0.08 0.06 -0.04 2.39 2.46 1aipH1 GLN 174 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 1aipH1 GLN 174 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 1aipH1 GLN 175 H -0.05 0.77 -0.24 -0.55 8.47 8.40 1aipH1 GLN 175 HA -0.03 -0.05 0.33 -0.75 4.36 3.86 1aipH1 GLN 175 HB2 -0.06 0.17 0.10 -0.04 2.15 2.32 1aipH1 GLN 175 HB3 -0.06 0.06 0.00 -0.04 2.02 1.99 1aipH1 GLN 175 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.25 1aipH1 GLN 175 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 1aipH1 GLN 175 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 1aipH1 GLN 175 HE22 -0.02 0.06 0.01 -0.04 7.69 7.69 1aipH1 ALA 176 H -0.05 0.47 -0.18 -0.55 8.40 8.11 1aipH1 ALA 176 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1aipH1 ALA 176 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1aipH1 ILE 177 H -0.00 0.57 0.02 -0.55 8.25 8.30 1aipH1 ILE 177 HA 0.02 -0.02 0.38 -0.75 4.18 3.81 1aipH1 ILE 177 HB -0.00 0.20 0.17 -0.04 1.89 2.21 1aipH1 ILE 177 HG12 0.03 0.05 0.13 -0.04 1.49 1.65 1aipH1 ILE 177 HG13 0.01 0.11 0.03 -0.04 1.21 1.32 1aipH1 ILE 177 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.62 1aipH1 ILE 177 HD13 0.01 0.02 0.02 -0.04 0.88 0.88 1aipH1 ALA 178 H -0.01 0.62 -0.28 -0.55 8.40 8.18 1aipH1 ALA 178 HA -0.01 -0.09 0.37 -0.75 4.34 3.85 1aipH1 ALA 178 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1aipH1 LYS 179 H -0.01 0.44 -0.00 -0.55 8.42 8.30 1aipH1 LYS 179 HA -0.01 0.18 0.55 -0.75 4.32 4.29 1aipH1 LYS 179 HB2 0.00 -0.15 0.02 -0.04 1.87 1.70 1aipH1 LYS 179 HB3 -0.00 0.11 0.20 -0.04 1.79 2.06 1aipH1 LYS 179 HG2 -0.01 0.11 0.21 -0.04 1.46 1.74 1aipH1 LYS 179 HG3 -0.00 0.08 0.29 -0.04 1.46 1.78 1aipH1 LYS 179 HD2 -0.01 -0.12 -0.06 -0.04 1.69 1.46 1aipH1 LYS 179 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 1aipH1 LYS 179 HE2 -0.01 0.23 0.01 -0.04 2.99 3.18 1aipH1 LYS 179 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1aipH1 ILE 180 H 0.01 0.35 -0.37 -0.55 8.25 7.68 1aipH1 ILE 180 HA 0.00 0.14 0.92 -0.75 4.18 4.50 1aipH1 ILE 180 HB 0.03 0.11 0.06 -0.04 1.89 2.05 1aipH1 ILE 180 HG12 0.03 -0.12 -0.05 -0.04 1.49 1.31 1aipH1 ILE 180 HG13 0.02 0.06 -0.07 -0.04 1.21 1.18 1aipH1 ILE 180 HG23 -0.00 -0.09 -0.18 -0.04 0.93 0.61 1aipH1 ILE 180 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 1aipH1 GLY 181 H 0.00 0.78 0.26 -0.55 8.43 8.93 1aipH1 GLY 181 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 1aipH1 GLY 181 HA3 -0.01 0.13 0.74 -0.51 4.01 4.36 1aipH1 GLU 182 H 0.00 0.17 0.04 -0.55 8.60 8.27 1aipH1 GLU 182 HA -0.00 0.18 0.91 -0.75 4.29 4.62 1aipH1 GLU 182 HB2 -0.02 -0.00 0.00 -0.04 2.09 2.03 1aipH1 GLU 182 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.88 1aipH1 GLU 182 HG2 -0.01 0.12 0.01 -0.04 2.34 2.42 1aipH1 GLU 182 HG3 -0.01 0.12 -0.29 -0.04 2.34 2.11 1aipH1 ASN 183 H 0.00 0.13 0.07 -0.55 8.53 8.19 1aipH1 ASN 183 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1aipH1 ASN 183 HB2 0.01 0.02 0.02 -0.04 2.88 2.89 1aipH1 ASN 183 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.66 1aipH1 ASN 183 HD21 0.02 -0.01 -0.26 -0.04 7.03 6.73 1aipH1 ASN 183 HD22 0.01 0.23 -0.23 -0.04 7.74 7.71 1aipH1 ILE 184 H 0.03 0.16 0.13 -0.55 8.25 8.03 1aipH1 ILE 184 HA 0.11 0.32 1.01 -0.75 4.18 4.87 1aipH1 ILE 184 HB 0.06 -0.06 0.09 -0.04 1.89 1.94 1aipH1 ILE 184 HG12 0.15 0.00 -0.19 -0.04 1.49 1.41 1aipH1 ILE 184 HG13 0.07 0.21 -0.18 -0.04 1.21 1.27 1aipH1 ILE 184 HG23 0.17 0.01 -0.19 -0.04 0.93 0.89 1aipH1 ILE 184 HD13 0.20 -0.03 -0.13 -0.04 0.88 0.88 1aipH1 VAL 185 H 0.09 0.52 0.19 -0.55 8.24 8.50 1aipH1 VAL 185 HA 0.04 0.18 1.02 -0.75 4.13 4.61 1aipH1 VAL 185 HB 0.05 0.03 -0.04 -0.04 2.12 2.12 1aipH1 VAL 185 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.68 1aipH1 VAL 185 HG23 0.03 -0.00 -0.28 -0.04 0.95 0.66 1aipH1 VAL 186 H 0.04 0.18 0.08 -0.55 8.24 7.99 1aipH1 VAL 186 HA 0.05 0.24 0.92 -0.75 4.13 4.58 1aipH1 VAL 186 HB 0.06 -0.05 0.14 -0.04 2.12 2.23 1aipH1 VAL 186 HG13 0.12 0.01 -0.17 -0.04 0.97 0.89 1aipH1 VAL 186 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 1aipH1 ARG 187 H 0.05 0.45 0.19 -0.55 8.46 8.60 1aipH1 ARG 187 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1aipH1 ARG 187 HB2 0.04 0.01 0.06 -0.04 1.90 1.98 1aipH1 ARG 187 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1aipH1 ARG 187 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1aipH1 ARG 187 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1aipH1 ARG 187 HD2 0.01 -0.02 0.00 -0.04 3.22 3.18 1aipH1 ARG 187 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1aipH1 ARG 188 H 0.06 0.27 0.14 -0.55 8.46 8.37 1aipH1 ARG 188 HA -0.06 0.09 0.48 -0.75 4.34 4.10 1aipH1 ARG 188 HB2 -0.09 0.07 0.00 -0.04 1.90 1.83 1aipH1 ARG 188 HB3 -0.06 0.15 0.05 -0.04 1.80 1.90 1aipH1 ARG 188 HG2 0.00 -0.09 -0.40 -0.04 1.67 1.14 1aipH1 ARG 188 HG3 0.01 -0.10 -0.09 -0.04 1.67 1.44 1aipH1 ARG 188 HD2 -0.03 0.03 -0.13 -0.04 3.22 3.05 1aipH1 ARG 188 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.10 1aipH1 PHE 189 H -0.45 0.27 0.17 -0.55 8.34 7.78 1aipH1 PHE 189 HA -0.01 0.21 0.99 -0.75 4.62 5.05 1aipH1 PHE 189 HB2 0.00 0.08 0.09 -0.04 3.15 3.28 1aipH1 PHE 189 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 1aipH1 PHE 189 HD2 0.01 -0.04 -0.29 -0.04 7.28 6.92 1aipH1 PHE 189 HE2 0.01 0.07 -0.39 -0.04 7.38 7.04 1aipH1 PHE 189 HZ -0.00 -0.03 -0.74 -0.04 7.32 6.50 1aipH1 CYS 190 H 0.16 0.76 0.38 -0.55 8.50 9.26 1aipH1 CYS 190 HA 0.04 0.16 0.88 -0.75 4.58 4.91 1aipH1 CYS 190 HB2 -0.05 -0.00 -0.20 -0.04 2.97 2.67 1aipH1 CYS 190 HB3 -0.10 -0.15 0.13 -0.04 2.97 2.81 1aipH1 ARG 191 H 0.12 0.24 0.14 -0.55 8.46 8.41 1aipH1 ARG 191 HA 0.03 0.33 1.20 -0.75 4.34 5.15 1aipH1 ARG 191 HB2 0.11 -0.02 -0.23 -0.04 1.90 1.72 1aipH1 ARG 191 HB3 0.16 0.02 0.06 -0.04 1.80 1.99 1aipH1 ARG 191 HG2 0.10 -0.08 -0.35 -0.04 1.67 1.30 1aipH1 ARG 191 HG3 0.06 -0.01 -0.10 -0.04 1.67 1.58 1aipH1 ARG 191 HD2 0.01 0.04 -0.17 -0.04 3.22 3.06 1aipH1 ARG 191 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1aipH1 PHE 192 H 0.12 0.72 0.37 -0.55 8.34 8.99 1aipH1 PHE 192 HA 0.02 0.20 1.05 -0.75 4.62 5.13 1aipH1 PHE 192 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 1aipH1 PHE 192 HB3 0.01 0.00 -0.06 -0.04 3.06 2.97 1aipH1 PHE 192 HD2 0.02 0.17 -0.32 -0.04 7.28 7.10 1aipH1 PHE 192 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1aipH1 PHE 192 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.23 1aipH1 GLU 193 H 0.09 0.24 0.15 -0.55 8.60 8.53 1aipH1 GLU 193 HA 0.06 0.26 1.06 -0.75 4.29 4.92 1aipH1 GLU 193 HB2 0.04 0.06 0.01 -0.04 2.09 2.15 1aipH1 GLU 193 HB3 0.03 -0.15 0.11 -0.04 1.99 1.94 1aipH1 GLU 193 HG2 0.01 0.12 -0.26 -0.04 2.34 2.17 1aipH1 GLU 193 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1aipH1 LEU 194 H 0.03 0.87 0.30 -0.55 8.37 9.03 1aipH1 LEU 194 HA -0.00 -0.08 0.39 -0.75 4.35 3.91 1aipH1 LEU 194 HB2 0.02 0.06 0.24 -0.04 1.64 1.92 1aipH1 LEU 194 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 1aipH1 LEU 194 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 1aipH1 LEU 194 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 1aipH1 LEU 194 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1aipH1 GLY 195 H -0.03 0.06 0.21 -0.55 8.43 8.13 1aipH1 GLY 195 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 1aipH1 GLY 195 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1aipH1 ALA 196 H -0.04 0.19 -0.03 -0.55 8.40 7.97 1aipH1 ALA 196 HA -0.02 0.03 0.22 -0.75 4.34 3.81 1aipH1 ALA 196 HB3 -0.00 0.08 -0.09 -0.04 1.41 1.36