============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 8 0.840 4.197 31.343 10.997 -99.200 -91.000 PHE 10 1.000 13.156 34.480 17.873 -99.200 -91.000 TRP 11 1.040 7.674 31.591 18.555 -99.200 -91.000 TRP6 11 1.020 8.909 30.752 20.387 -99.200 -91.000 PHE 13 1.000 17.006 32.817 13.559 -99.200 -91.000 TYR 19 0.840 17.680 19.783 11.854 -99.200 -91.000 TYR 20 0.840 24.223 26.222 12.947 -99.200 -91.000 TYR 30 0.840 25.397 12.098 19.106 -99.200 -91.000 PHE 46 1.000 17.841 17.214 17.230 -99.200 -91.000 PHE 54 1.000 37.614 22.080 13.423 -99.200 -91.000 HIS 58 0.900 51.552 24.912 16.181 -99.200 -91.000 PHE 86 1.000 21.113 -2.187 36.424 -99.200 -91.000 HIS 88 0.900 29.347 -2.159 30.776 -99.200 -91.000 TRP 104 1.040 44.861 6.426 29.938 -99.200 -91.000 TRP6 104 1.020 45.448 5.880 27.716 -99.200 -91.000 HIS 116 0.900 55.201 33.679 18.688 -99.200 -91.000 HIS 118 0.900 59.707 29.101 20.393 -99.200 -91.000 PHE 130 1.000 57.532 32.531 31.731 -99.200 -91.000 HIS 131 0.900 59.837 36.794 37.613 -99.200 -91.000 TRP 158 1.040 57.475 20.746 34.649 -99.200 -91.000 TRP6 158 1.020 57.706 19.605 32.607 -99.200 -91.000 PHE 168 1.000 50.993 19.342 34.115 -99.200 -91.000 HIS 194 0.900 46.631 17.312 52.082 -99.200 -91.000 PHE 203 1.000 51.987 11.854 45.717 -99.200 -91.000 TYR 226 0.840 47.925 7.123 39.101 -99.200 -91.000 TYR 233 0.840 38.627 3.927 40.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aijT1 ASP 11 HA 0.00 0.06 0.18 -0.75 4.63 4.12 1aijT1 ASP 11 HB2 0.01 -0.07 0.14 -0.04 2.71 2.74 1aijT1 ASP 11 HB3 0.01 0.10 0.08 -0.04 2.70 2.84 1aijT1 LEU 12 H 0.01 0.16 0.12 -0.55 8.37 8.11 1aijT1 LEU 12 HA 0.02 0.09 0.31 -0.75 4.35 4.02 1aijT1 LEU 12 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 1aijT1 LEU 12 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 1aijT1 LEU 12 HG 0.01 0.02 0.05 -0.04 1.64 1.68 1aijT1 LEU 12 HD13 0.00 0.02 0.02 -0.04 0.93 0.92 1aijT1 LEU 12 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1aijT1 ALA 13 H 0.02 0.12 -0.04 -0.55 8.40 7.95 1aijT1 ALA 13 HA 0.02 0.08 0.43 -0.75 4.34 4.11 1aijT1 ALA 13 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 1aijT1 SER 14 H 0.03 0.17 -0.35 -0.55 8.46 7.77 1aijT1 SER 14 HA 0.08 0.01 0.37 -0.75 4.49 4.20 1aijT1 SER 14 HB2 0.03 0.14 0.05 -0.04 3.95 4.13 1aijT1 SER 14 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 1aijT1 LEU 15 H 0.05 0.58 -0.02 -0.55 8.37 8.43 1aijT1 LEU 15 HA 0.12 0.02 0.42 -0.75 4.35 4.15 1aijT1 LEU 15 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1aijT1 LEU 15 HB3 0.05 0.07 0.15 -0.04 1.64 1.87 1aijT1 LEU 15 HG 0.09 -0.02 -0.17 -0.04 1.64 1.50 1aijT1 LEU 15 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1aijT1 LEU 15 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 1aijT1 ALA 16 H 0.07 0.59 -0.14 -0.55 8.40 8.37 1aijT1 ALA 16 HA 0.07 0.00 0.37 -0.75 4.34 4.03 1aijT1 ALA 16 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1aijT1 ILE 17 H 0.11 0.55 -0.04 -0.55 8.25 8.32 1aijT1 ILE 17 HA 0.08 0.00 0.48 -0.75 4.18 3.99 1aijT1 ILE 17 HB 0.10 0.03 0.15 -0.04 1.89 2.12 1aijT1 ILE 17 HG12 0.27 0.00 0.02 -0.04 1.49 1.74 1aijT1 ILE 17 HG13 0.49 -0.02 -0.02 -0.04 1.21 1.62 1aijT1 ILE 17 HG23 0.20 0.04 0.10 -0.04 0.93 1.22 1aijT1 ILE 17 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 1aijT1 TYR 18 H 0.30 0.56 -0.11 -0.55 8.29 8.50 1aijT1 TYR 18 HA 0.29 -0.01 0.38 -0.75 4.56 4.47 1aijT1 TYR 18 HB2 0.11 0.01 0.13 -0.04 3.06 3.28 1aijT1 TYR 18 HB3 0.10 0.12 0.22 -0.04 2.98 3.38 1aijT1 TYR 18 HD2 0.08 0.02 -0.01 -0.04 7.15 7.19 1aijT1 TYR 18 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.83 1aijT1 SER 19 H 0.22 0.67 -0.07 -0.55 8.46 8.72 1aijT1 SER 19 HA -0.06 -0.01 0.46 -0.75 4.49 4.12 1aijT1 SER 19 HB2 0.08 0.10 0.14 -0.04 3.95 4.24 1aijT1 SER 19 HB3 0.04 -0.07 0.07 -0.04 3.93 3.94 1aijT1 PHE 20 H 0.15 0.55 -0.12 -0.55 8.34 8.37 1aijT1 PHE 20 HA -0.05 -0.00 0.42 -0.75 4.62 4.23 1aijT1 PHE 20 HB2 -0.17 0.04 0.14 -0.04 3.15 3.12 1aijT1 PHE 20 HB3 -0.38 0.10 0.20 -0.04 3.06 2.94 1aijT1 PHE 20 HD2 -0.67 0.02 -0.05 -0.04 7.28 6.54 1aijT1 PHE 20 HE2 -0.26 0.01 -0.02 -0.04 7.38 7.06 1aijT1 PHE 20 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 1aijT1 TRP 21 H 0.08 0.54 -0.06 -0.55 7.97 7.99 1aijT1 TRP 21 HA -0.06 -0.04 0.41 -0.75 4.62 4.18 1aijT1 TRP 21 HB2 -0.05 0.20 0.19 -0.04 3.23 3.53 1aijT1 TRP 21 HB3 -0.03 -0.04 0.06 -0.04 3.23 3.17 1aijT1 TRP 21 HD1 0.11 0.09 -0.07 -0.04 7.22 7.32 1aijT1 TRP 21 HE1 0.11 -0.04 -0.00 -0.04 10.20 10.22 1aijT1 TRP 21 HE3 0.03 -0.04 0.06 -0.04 7.59 7.60 1aijT1 TRP 21 HZ2 0.09 -0.01 -0.00 -0.04 7.44 7.48 1aijT1 TRP 21 HZ3 0.09 0.00 -0.01 -0.04 7.13 7.17 1aijT1 TRP 21 HH2 0.10 0.00 -0.01 -0.04 7.19 7.24 1aijT1 ILE 22 H -0.04 0.40 -0.20 -0.55 8.25 7.86 1aijT1 ILE 22 HA -0.05 0.01 0.41 -0.75 4.18 3.80 1aijT1 ILE 22 HB -0.07 0.11 0.17 -0.04 1.89 2.05 1aijT1 ILE 22 HG12 -0.44 0.31 0.13 -0.04 1.49 1.45 1aijT1 ILE 22 HG13 -0.32 -0.06 0.02 -0.04 1.21 0.81 1aijT1 ILE 22 HG23 -0.06 -0.02 0.00 -0.04 0.93 0.81 1aijT1 ILE 22 HD13 -0.36 -0.03 -0.01 -0.04 0.88 0.44 1aijT1 PHE 23 H -0.00 0.60 -0.03 -0.55 8.34 8.36 1aijT1 PHE 23 HA -0.14 -0.01 0.42 -0.75 4.62 4.13 1aijT1 PHE 23 HB2 -0.16 -0.02 0.14 -0.04 3.15 3.07 1aijT1 PHE 23 HB3 -0.42 0.17 0.28 -0.04 3.06 3.05 1aijT1 PHE 23 HD2 -0.43 0.02 -0.01 -0.04 7.28 6.81 1aijT1 PHE 23 HE2 -0.08 -0.00 -0.02 -0.04 7.38 7.24 1aijT1 PHE 23 HZ -0.05 0.00 -0.01 -0.04 7.32 7.21 1aijT1 LEU 24 H -0.39 0.65 -0.04 -0.55 8.37 8.05 1aijT1 LEU 24 HA -0.51 -0.00 0.40 -0.75 4.35 3.48 1aijT1 LEU 24 HB2 -0.85 0.04 0.08 -0.04 1.64 0.87 1aijT1 LEU 24 HB3 -0.10 0.06 0.14 -0.04 1.64 1.70 1aijT1 LEU 24 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 1aijT1 LEU 24 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1aijT1 LEU 24 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.94 1aijT1 ALA 25 H -0.02 0.63 0.01 -0.55 8.40 8.47 1aijT1 ALA 25 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 1aijT1 ALA 25 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1aijT1 GLY 26 H -0.11 0.49 -0.22 -0.55 8.43 8.04 1aijT1 GLY 26 HA2 -0.02 0.01 0.46 -0.51 4.01 3.94 1aijT1 GLY 26 HA3 -0.11 0.08 0.32 -0.51 4.01 3.80 1aijT1 LEU 27 H -0.35 0.55 -0.04 -0.55 8.37 7.98 1aijT1 LEU 27 HA -0.12 -0.00 0.46 -0.75 4.35 3.93 1aijT1 LEU 27 HB2 -0.81 0.06 0.15 -0.04 1.64 0.99 1aijT1 LEU 27 HB3 -0.32 0.09 0.21 -0.04 1.64 1.58 1aijT1 LEU 27 HG -0.03 -0.03 -0.12 -0.04 1.64 1.41 1aijT1 LEU 27 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 1aijT1 LEU 27 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 1aijT1 ILE 28 H -0.06 0.66 -0.01 -0.55 8.25 8.30 1aijT1 ILE 28 HA -0.03 -0.02 0.42 -0.75 4.18 3.79 1aijT1 ILE 28 HB 0.06 0.13 0.15 -0.04 1.89 2.19 1aijT1 ILE 28 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1aijT1 ILE 28 HG13 -0.02 0.10 0.10 -0.04 1.21 1.34 1aijT1 ILE 28 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 1aijT1 ILE 28 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.84 1aijT1 TYR 29 H 0.18 0.47 -0.23 -0.55 8.29 8.15 1aijT1 TYR 29 HA 0.12 0.00 0.46 -0.75 4.56 4.38 1aijT1 TYR 29 HB2 0.10 0.05 0.16 -0.04 3.06 3.34 1aijT1 TYR 29 HB3 0.05 0.16 0.25 -0.04 2.98 3.40 1aijT1 TYR 29 HD2 0.14 0.00 -0.06 -0.04 7.15 7.19 1aijT1 TYR 29 HE2 0.05 0.02 -0.00 -0.04 6.85 6.87 1aijT1 TYR 30 H 0.27 0.61 -0.00 -0.55 8.29 8.61 1aijT1 TYR 30 HA 0.00 -0.00 0.40 -0.75 4.56 4.20 1aijT1 TYR 30 HB2 0.03 -0.03 0.13 -0.04 3.06 3.15 1aijT1 TYR 30 HB3 -0.04 0.14 0.28 -0.04 2.98 3.31 1aijT1 TYR 30 HD2 -0.04 0.03 0.02 -0.04 7.15 7.12 1aijT1 TYR 30 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1aijT1 LEU 31 H -0.02 0.70 -0.04 -0.55 8.37 8.47 1aijT1 LEU 31 HA -0.46 -0.01 0.41 -0.75 4.35 3.54 1aijT1 LEU 31 HB2 -0.11 0.07 0.17 -0.04 1.64 1.73 1aijT1 LEU 31 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.44 1aijT1 LEU 31 HG 0.12 0.13 0.04 -0.04 1.64 1.90 1aijT1 LEU 31 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1aijT1 LEU 31 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 1aijT1 GLN 32 H -0.31 0.62 -0.12 -0.55 8.47 8.11 1aijT1 GLN 32 HA -0.37 -0.02 0.36 -0.75 4.36 3.58 1aijT1 GLN 32 HB2 -0.79 0.24 0.24 -0.04 2.15 1.80 1aijT1 GLN 32 HB3 -1.32 -0.01 -0.01 -0.04 2.02 0.63 1aijT1 GLN 32 HG2 -0.39 -0.04 0.04 -0.04 2.40 1.97 1aijT1 GLN 32 HG3 -0.94 -0.06 0.01 -0.04 2.39 1.37 1aijT1 GLN 32 HE21 -0.23 0.01 -0.03 -0.04 6.97 6.67 1aijT1 GLN 32 HE22 -0.75 0.01 -0.05 -0.04 7.69 6.86 1aijT1 THR 33 H -0.44 0.61 -0.03 -0.55 8.28 7.87 1aijT1 THR 33 HA -0.32 0.08 0.38 -0.75 4.39 3.77 1aijT1 THR 33 HB -0.18 -0.05 0.01 -0.04 4.32 4.05 1aijT1 THR 33 HG23 -0.40 0.08 0.01 -0.04 1.22 0.87 1aijT1 GLU 34 H -0.37 0.59 -0.19 -0.55 8.60 8.09 1aijT1 GLU 34 HA -0.19 -0.01 0.33 -0.75 4.29 3.66 1aijT1 GLU 34 HB2 -0.63 0.20 0.18 -0.04 2.09 1.80 1aijT1 GLU 34 HB3 -0.38 0.07 0.13 -0.04 1.99 1.78 1aijT1 GLU 34 HG2 -0.34 -0.07 0.01 -0.04 2.34 1.90 1aijT1 GLU 34 HG3 -0.16 -0.03 0.04 -0.04 2.34 2.14 1aijT1 ASN 35 H -0.26 0.46 -0.33 -0.55 8.53 7.85 1aijT1 ASN 35 HA -0.11 0.03 0.65 -0.75 4.76 4.58 1aijT1 ASN 35 HB2 -0.20 0.13 0.16 -0.04 2.88 2.93 1aijT1 ASN 35 HB3 -0.11 -0.08 0.16 -0.04 2.79 2.71 1aijT1 ASN 35 HD21 -0.11 -0.12 -0.03 -0.04 7.03 6.73 1aijT1 ASN 35 HD22 -0.18 0.31 -0.03 -0.04 7.74 7.80 1aijT1 MET 36 H -0.22 0.60 -0.44 -0.55 8.47 7.86 1aijT1 MET 36 HA -0.27 0.14 0.83 -0.75 4.52 4.47 1aijT1 MET 36 HB2 -0.33 0.22 0.18 -0.04 2.15 2.18 1aijT1 MET 36 HB3 -0.63 -0.12 0.16 -0.04 2.03 1.40 1aijT1 MET 36 HG2 -1.10 -0.08 -0.04 -0.04 2.63 1.37 1aijT1 MET 36 HG3 -0.45 0.28 -0.09 -0.04 2.56 2.26 1aijT1 MET 36 HE3 -0.21 -0.03 -0.01 -0.04 2.10 1.81 1aijT1 ARG 37 H -0.06 0.25 -0.27 -0.55 8.46 7.83 1aijT1 ARG 37 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1aijT1 ARG 37 HB2 0.02 -0.00 0.01 -0.04 1.90 1.89 1aijT1 ARG 37 HB3 0.04 -0.12 0.04 -0.04 1.80 1.72 1aijT1 ARG 37 HG2 -0.04 0.03 -0.10 -0.04 1.67 1.53 1aijT1 ARG 37 HG3 -0.07 0.24 0.08 -0.04 1.67 1.88 1aijT1 ARG 37 HD2 -0.03 0.01 0.06 -0.04 3.22 3.21 1aijT1 ARG 37 HD3 0.05 -0.10 -0.01 -0.04 3.22 3.12 1aijT1 GLU 38 H 0.08 0.33 -0.50 -0.55 8.60 7.97 1aijT1 GLU 38 HA 0.05 0.13 0.80 -0.75 4.29 4.52 1aijT1 GLU 38 HB2 0.04 0.02 -0.03 -0.04 2.09 2.08 1aijT1 GLU 38 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1aijT1 GLU 38 HG2 0.03 0.00 -0.45 -0.04 2.34 1.88 1aijT1 GLU 38 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 1aijT1 GLY 39 H 0.03 0.14 0.11 -0.55 8.43 8.17 1aijT1 GLY 39 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 1aijT1 GLY 39 HA3 -0.03 0.07 0.35 -0.51 4.01 3.90 1aijT1 TYR 40 H 0.18 0.14 -0.44 -0.55 8.29 7.62 1aijT1 TYR 40 HA -0.01 0.08 0.52 -0.75 4.56 4.40 1aijT1 TYR 40 HB2 -0.02 0.24 0.03 -0.04 3.06 3.27 1aijT1 TYR 40 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.92 1aijT1 TYR 40 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.14 1aijT1 TYR 40 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1aijT1 PRO 41 HA 0.17 0.02 0.42 -0.51 4.44 4.54 1aijT1 PRO 41 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1aijT1 PRO 41 HB3 0.06 0.05 0.13 -0.04 2.02 2.21 1aijT1 PRO 41 HG2 0.04 0.00 0.08 -0.04 2.03 2.10 1aijT1 PRO 41 HG3 0.07 0.03 0.05 -0.04 2.03 2.15 1aijT1 PRO 41 HD2 0.03 0.01 0.28 -0.04 3.68 3.97 1aijT1 PRO 41 HD3 0.06 0.16 0.17 -0.04 3.65 4.00 1aijT1 LEU 42 H 0.02 0.11 0.18 -0.55 8.37 8.13 1aijT1 LEU 42 HA -0.19 0.14 0.69 -0.75 4.35 4.24 1aijT1 LEU 42 HB2 -0.03 -0.00 0.14 -0.04 1.64 1.70 1aijT1 LEU 42 HB3 -0.10 0.06 0.10 -0.04 1.64 1.66 1aijT1 LEU 42 HG -0.21 -0.01 0.07 -0.04 1.64 1.44 1aijT1 LEU 42 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1aijT1 LEU 42 HD23 -0.52 0.04 0.04 -0.04 0.89 0.41 1aijT1 GLU 43 H -0.09 0.11 0.20 -0.55 8.60 8.27 1aijT1 GLU 43 HA -0.03 0.19 0.78 -0.75 4.29 4.48 1aijT1 GLU 43 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 1aijT1 GLU 43 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 1aijT1 GLU 43 HG2 -0.03 0.08 -0.22 -0.04 2.34 2.13 1aijT1 GLU 43 HG3 -0.05 0.09 -0.08 -0.04 2.34 2.25 1aijT1 ASN 44 H -0.02 0.48 0.11 -0.55 8.53 8.55 1aijT1 ASN 44 HA -0.01 0.17 0.75 -0.75 4.76 4.91 1aijT1 ASN 44 HB2 0.00 -0.07 -0.06 -0.04 2.88 2.71 1aijT1 ASN 44 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 1aijT1 ASN 44 HD21 0.00 0.15 -0.11 -0.04 7.03 7.03 1aijT1 ASN 44 HD22 0.00 -0.08 -0.20 -0.04 7.74 7.42 1aijT1 GLU 45 H 0.01 0.14 0.09 -0.55 8.60 8.30 1aijT1 GLU 45 HA -0.05 0.12 0.20 -0.75 4.29 3.81 1aijT1 GLU 45 HB2 0.11 -0.00 0.09 -0.04 2.09 2.26 1aijT1 GLU 45 HB3 0.13 0.07 0.21 -0.04 1.99 2.36 1aijT1 GLU 45 HG2 -0.06 0.08 0.05 -0.04 2.34 2.37 1aijT1 GLU 45 HG3 0.02 -0.06 0.13 -0.04 2.34 2.39 1aijT1 ASP 46 H 0.02 0.13 -0.85 -0.55 8.40 7.15 1aijT1 ASP 46 HA 0.04 0.20 0.75 -0.75 4.63 4.86 1aijT1 ASP 46 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 1aijT1 ASP 46 HB3 0.04 0.08 -0.05 -0.04 2.70 2.73 1aijT1 GLY 47 H -0.01 0.29 0.05 -0.55 8.43 8.21 1aijT1 GLY 47 HA2 -0.02 0.04 0.36 -0.51 4.01 3.89 1aijT1 GLY 47 HA3 -0.01 0.04 0.14 -0.51 4.01 3.68 1aijT1 THR 48 H 0.00 0.11 -0.40 -0.55 8.28 7.44 1aijT1 THR 48 HA -0.00 0.12 0.57 -0.75 4.39 4.33 1aijT1 THR 48 HB 0.00 0.09 -0.05 -0.04 4.32 4.32 1aijT1 THR 48 HG23 0.00 -0.00 0.07 -0.04 1.22 1.24 1aijT1 PRO 49 HA -0.00 0.15 0.59 -0.51 4.44 4.67 1aijT1 PRO 49 HB2 0.01 -0.05 0.06 -0.04 2.28 2.25 1aijT1 PRO 49 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1aijT1 PRO 49 HG2 0.01 -0.01 0.09 -0.04 2.03 2.07 1aijT1 PRO 49 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1aijT1 PRO 49 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 1aijT1 PRO 49 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 1aijT1 ALA 50 H -0.00 0.57 0.19 -0.55 8.40 8.61 1aijT1 ALA 50 HA -0.00 0.00 0.50 -0.75 4.34 4.09 1aijT1 ALA 50 HB3 -0.01 0.03 -0.24 -0.04 1.41 1.15 1aijT1 ALA 51 H 0.00 0.05 0.08 -0.55 8.40 7.98 1aijT1 ALA 51 HA 0.01 0.13 0.44 -0.75 4.34 4.16 1aijT1 ALA 51 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1aijT1 ASN 52 H 0.01 0.05 -0.01 -0.55 8.53 8.03 1aijT1 ASN 52 HA 0.01 0.12 0.63 -0.75 4.76 4.76 1aijT1 ASN 52 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 1aijT1 ASN 52 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1aijT1 ASN 52 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1aijT1 ASN 52 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 1aijT1 GLN 53 H 0.03 0.25 0.12 -0.55 8.47 8.32 1aijT1 GLN 53 HA 0.06 0.10 0.70 -0.75 4.36 4.46 1aijT1 GLN 53 HB2 0.03 0.13 -0.07 -0.04 2.15 2.21 1aijT1 GLN 53 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1aijT1 GLN 53 HG2 0.05 -0.01 0.07 -0.04 2.40 2.47 1aijT1 GLN 53 HG3 0.09 0.02 0.16 -0.04 2.39 2.62 1aijT1 GLN 53 HE21 0.02 0.24 0.14 -0.04 6.97 7.33 1aijT1 GLN 53 HE22 0.03 0.20 -0.04 -0.04 7.69 7.84 1aijT1 GLY 54 H 0.06 0.01 -0.39 -0.55 8.43 7.56 1aijT1 GLY 54 HA2 0.09 -0.01 0.28 -0.51 4.01 3.86 1aijT1 GLY 54 HA3 0.15 0.17 0.67 -0.51 4.01 4.50 1aijT1 PRO 55 HA -0.12 0.17 0.72 -0.51 4.44 4.70 1aijT1 PRO 55 HB2 -0.65 0.03 -0.01 -0.04 2.28 1.60 1aijT1 PRO 55 HB3 -0.21 -0.00 0.11 -0.04 2.02 1.87 1aijT1 PRO 55 HG2 -0.17 0.02 0.02 -0.04 2.03 1.86 1aijT1 PRO 55 HG3 -0.08 0.01 -0.08 -0.04 2.03 1.84 1aijT1 PRO 55 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 1aijT1 PRO 55 HD3 0.05 0.05 0.11 -0.04 3.65 3.81 1aijT1 PHE 56 H 0.08 0.11 -0.02 -0.55 8.34 7.96 1aijT1 PHE 56 HA -0.09 0.16 0.75 -0.75 4.62 4.68 1aijT1 PHE 56 HB2 -0.20 0.00 0.04 -0.04 3.15 2.95 1aijT1 PHE 56 HB3 -0.33 0.12 -0.01 -0.04 3.06 2.79 1aijT1 PHE 56 HD2 -0.31 0.02 0.03 -0.04 7.28 6.97 1aijT1 PHE 56 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 1aijT1 PHE 56 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.19 1aijT1 PRO 57 HA 0.01 0.05 0.57 -0.51 4.44 4.56 1aijT1 PRO 57 HB2 0.05 0.05 -0.05 -0.04 2.28 2.29 1aijT1 PRO 57 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1aijT1 PRO 57 HG2 0.15 -0.02 0.05 -0.04 2.03 2.17 1aijT1 PRO 57 HG3 0.06 0.04 -0.01 -0.04 2.03 2.08 1aijT1 PRO 57 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1aijT1 PRO 57 HD3 0.08 0.23 0.27 -0.04 3.65 4.18 1aijT1 LEU 58 H -0.01 0.03 0.12 -0.55 8.37 7.97 1aijT1 LEU 58 HA -0.10 0.15 0.45 -0.75 4.35 4.09 1aijT1 LEU 58 HB2 -0.01 -0.09 0.06 -0.04 1.64 1.57 1aijT1 LEU 58 HB3 -0.02 0.15 0.03 -0.04 1.64 1.75 1aijT1 LEU 58 HG 0.02 -0.07 0.07 -0.04 1.64 1.62 1aijT1 LEU 58 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1aijT1 LEU 58 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1aijT1 PRO 59 HA -0.03 -0.03 0.56 -0.51 4.44 4.43 1aijT1 PRO 59 HB2 -0.05 0.09 -0.05 -0.04 2.28 2.23 1aijT1 PRO 59 HB3 -0.09 -0.07 -0.08 -0.04 2.02 1.74 1aijT1 PRO 59 HG2 -0.06 0.01 -0.06 -0.04 2.03 1.88 1aijT1 PRO 59 HG3 -0.11 0.14 -0.04 -0.04 2.03 1.98 1aijT1 PRO 59 HD2 -0.11 0.05 0.15 -0.04 3.68 3.73 1aijT1 PRO 59 HD3 -0.16 0.23 0.22 -0.04 3.65 3.90 1aijT1 LYS 60 H -0.00 0.01 0.12 -0.55 8.42 7.99 1aijT1 LYS 60 HA -0.00 0.08 0.44 -0.75 4.32 4.08 1aijT1 LYS 60 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 1aijT1 LYS 60 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 1aijT1 LYS 60 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 1aijT1 LYS 60 HG3 0.02 -0.03 0.09 -0.04 1.46 1.49 1aijT1 LYS 60 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 1aijT1 LYS 60 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1aijT1 LYS 60 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1aijT1 LYS 60 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1aijT1 PRO 61 HA -0.02 0.27 0.42 -0.51 4.44 4.60 1aijT1 PRO 61 HB2 -0.01 -0.11 0.02 -0.04 2.28 2.14 1aijT1 PRO 61 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 1aijT1 PRO 61 HG2 -0.00 -0.06 0.05 -0.04 2.03 1.98 1aijT1 PRO 61 HG3 -0.00 0.20 0.03 -0.04 2.03 2.22 1aijT1 PRO 61 HD2 -0.00 -0.01 0.18 -0.04 3.68 3.81 1aijT1 PRO 61 HD3 -0.00 0.16 0.23 -0.04 3.65 4.01 1aijT1 LYS 62 H -0.04 0.74 0.41 -0.55 8.42 8.97 1aijT1 LYS 62 HA -0.12 0.08 0.82 -0.75 4.32 4.34 1aijT1 LYS 62 HB2 -0.11 0.10 0.07 -0.04 1.87 1.88 1aijT1 LYS 62 HB3 -0.16 -0.00 0.14 -0.04 1.79 1.72 1aijT1 LYS 62 HG2 -0.56 -0.05 -0.10 -0.04 1.46 0.72 1aijT1 LYS 62 HG3 -0.23 -0.02 0.05 -0.04 1.46 1.23 1aijT1 LYS 62 HD2 -0.14 0.06 -0.00 -0.04 1.69 1.56 1aijT1 LYS 62 HD3 -0.42 -0.02 -0.05 -0.04 1.68 1.14 1aijT1 LYS 62 HE2 -0.58 -0.03 -0.05 -0.04 2.99 2.29 1aijT1 LYS 62 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 1aijT1 THR 63 H -0.19 0.19 0.14 -0.55 8.28 7.87 1aijT1 THR 63 HA -0.04 0.38 1.03 -0.75 4.39 5.01 1aijT1 THR 63 HB -0.06 -0.04 0.06 -0.04 4.32 4.25 1aijT1 THR 63 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1aijT1 PHE 64 H 0.18 0.64 0.30 -0.55 8.34 8.91 1aijT1 PHE 64 HA -0.00 0.12 0.85 -0.75 4.62 4.83 1aijT1 PHE 64 HB2 -0.00 -0.07 0.16 -0.04 3.15 3.20 1aijT1 PHE 64 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 1aijT1 PHE 64 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.28 1aijT1 PHE 64 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 1aijT1 PHE 64 HZ -0.01 0.03 -0.04 -0.04 7.32 7.25 1aijT1 ILE 65 H 0.08 0.17 0.13 -0.55 8.25 8.07 1aijT1 ILE 65 HA 0.05 0.11 0.71 -0.75 4.18 4.29 1aijT1 ILE 65 HB 0.03 -0.04 0.17 -0.04 1.89 2.00 1aijT1 ILE 65 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1aijT1 ILE 65 HG13 0.01 0.01 -0.06 -0.04 1.21 1.14 1aijT1 ILE 65 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1aijT1 ILE 65 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 1aijT1 LEU 66 H 0.04 0.63 0.26 -0.55 8.37 8.76 1aijT1 LEU 66 HA 0.00 0.09 0.43 -0.75 4.35 4.12 1aijT1 LEU 66 HB2 0.02 -0.04 -0.32 -0.04 1.64 1.26 1aijT1 LEU 66 HB3 0.01 0.01 -0.09 -0.04 1.64 1.53 1aijT1 LEU 66 HG 0.05 0.00 -0.32 -0.04 1.64 1.33 1aijT1 LEU 66 HD13 0.03 0.05 -0.19 -0.04 0.93 0.78 1aijT1 LEU 66 HD23 0.03 -0.03 -0.20 -0.04 0.89 0.65 1aijT1 PRO 67 HA -0.15 0.04 0.50 -0.51 4.44 4.32 1aijT1 PRO 67 HB2 -0.78 0.02 0.04 -0.04 2.28 1.52 1aijT1 PRO 67 HB3 -0.23 0.05 0.12 -0.04 2.02 1.92 1aijT1 PRO 67 HG2 -0.34 0.02 -0.03 -0.04 2.03 1.64 1aijT1 PRO 67 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 1aijT1 PRO 67 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 1aijT1 PRO 67 HD3 -0.07 0.21 0.20 -0.04 3.65 3.94 1aijT1 HIS 68 H -0.16 0.14 0.16 -0.55 8.41 8.00 1aijT1 HIS 68 HA 0.01 0.03 0.34 -0.75 4.63 4.25 1aijT1 HIS 68 HB2 0.01 0.09 0.15 -0.04 3.26 3.47 1aijT1 HIS 68 HB3 0.01 0.02 0.16 -0.04 3.20 3.34 1aijT1 HIS 68 HD2 0.00 0.06 -0.16 -0.04 6.97 6.83 1aijT1 HIS 68 HE1 -0.03 0.05 -0.35 -0.04 7.75 7.37 1aijT1 GLY 69 H 0.01 0.10 -0.27 -0.55 8.43 7.73 1aijT1 GLY 69 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1aijT1 GLY 69 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 1aijT1 ARG 70 H 0.05 0.40 -0.46 -0.55 8.46 7.90 1aijT1 ARG 70 HA 0.04 0.10 0.31 -0.75 4.34 4.04 1aijT1 ARG 70 HB2 0.06 0.10 -0.03 -0.04 1.90 2.00 1aijT1 ARG 70 HB3 0.05 -0.08 0.12 -0.04 1.80 1.85 1aijT1 ARG 70 HG2 0.06 -0.04 -0.06 -0.04 1.67 1.59 1aijT1 ARG 70 HG3 0.10 0.13 -0.16 -0.04 1.67 1.71 1aijT1 ARG 70 HD2 0.19 0.04 -0.03 -0.04 3.22 3.37 1aijT1 ARG 70 HD3 0.07 -0.08 -0.02 -0.04 3.22 3.15 1aijT1 GLY 71 H 0.03 0.13 -0.51 -0.55 8.43 7.53 1aijT1 GLY 71 HA2 0.02 0.00 0.28 -0.51 4.01 3.81 1aijT1 GLY 71 HA3 0.03 0.13 0.67 -0.51 4.01 4.33 1aijT1 THR 72 H 0.04 0.32 0.26 -0.55 8.28 8.34 1aijT1 THR 72 HA 0.06 0.27 0.91 -0.75 4.39 4.88 1aijT1 THR 72 HB 0.04 0.03 -0.13 -0.04 4.32 4.22 1aijT1 THR 72 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 1aijT1 LEU 73 H 0.14 0.44 0.29 -0.55 8.37 8.69 1aijT1 LEU 73 HA 0.07 0.15 0.93 -0.75 4.35 4.75 1aijT1 LEU 73 HB2 0.06 0.00 -0.05 -0.04 1.64 1.62 1aijT1 LEU 73 HB3 0.17 -0.06 0.15 -0.04 1.64 1.87 1aijT1 LEU 73 HG 0.03 -0.03 -0.03 -0.04 1.64 1.56 1aijT1 LEU 73 HD13 0.16 -0.00 -0.21 -0.04 0.93 0.84 1aijT1 LEU 73 HD23 0.06 0.03 -0.00 -0.04 0.89 0.93 1aijT1 THR 74 H 0.06 0.22 0.17 -0.55 8.28 8.18 1aijT1 THR 74 HA 0.04 0.43 1.12 -0.75 4.39 5.22 1aijT1 THR 74 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 1aijT1 THR 74 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1aijT1 VAL 75 H 0.03 0.57 0.32 -0.55 8.24 8.61 1aijT1 VAL 75 HA 0.05 0.07 0.62 -0.75 4.13 4.12 1aijT1 VAL 75 HB 0.07 0.16 0.11 -0.04 2.12 2.41 1aijT1 VAL 75 HG13 0.08 -0.04 -0.09 -0.04 0.97 0.88 1aijT1 VAL 75 HG23 0.21 -0.03 -0.03 -0.04 0.95 1.05 1aijT1 PRO 76 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1aijT1 PRO 76 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1aijT1 PRO 76 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 1aijT1 PRO 76 HG2 -0.02 0.08 0.02 -0.04 2.03 2.08 1aijT1 PRO 76 HG3 -0.01 -0.00 -0.01 -0.04 2.03 1.96 1aijT1 PRO 76 HD2 -0.01 0.07 0.14 -0.04 3.68 3.85 1aijT1 PRO 76 HD3 -0.02 0.12 0.10 -0.04 3.65 3.82 1aijT1 GLY 77 H 0.03 0.29 0.24 -0.55 8.43 8.45 1aijT1 GLY 77 HA2 0.02 0.11 0.63 -0.51 4.01 4.26 1aijT1 GLY 77 HA3 0.03 0.11 0.37 -0.51 4.01 4.01 1aijT1 PRO 78 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1aijT1 PRO 78 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1aijT1 PRO 78 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1aijT1 PRO 78 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1aijT1 PRO 78 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 1aijT1 PRO 78 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1aijT1 PRO 78 HD3 0.02 0.15 0.21 -0.04 3.65 3.98 1aijT1 GLU 79 H 0.01 0.16 0.18 -0.55 8.60 8.40 1aijT1 GLU 79 HA 0.01 0.04 0.54 -0.75 4.29 4.13 1aijT1 GLU 79 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 1aijT1 GLU 79 HB3 -0.01 0.02 0.21 -0.04 1.99 2.18 1aijT1 GLU 79 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1aijT1 GLU 79 HG3 -0.02 -0.24 -0.10 -0.04 2.34 1.94 1aijT1 SER 80 H 0.01 0.21 0.21 -0.55 8.46 8.34 1aijT1 SER 80 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1aijT1 SER 80 HB2 0.02 -0.04 0.24 -0.04 3.95 4.13 1aijT1 SER 80 HB3 0.02 0.06 0.13 -0.04 3.93 4.09 1aijT1 GLU 81 H -0.01 0.34 -0.55 -0.55 8.60 7.82 1aijT1 GLU 81 HA -0.03 0.09 0.53 -0.75 4.29 4.12 1aijT1 GLU 81 HB2 -0.04 -0.04 0.03 -0.04 2.09 2.00 1aijT1 GLU 81 HB3 -0.05 0.04 0.22 -0.04 1.99 2.16 1aijT1 GLU 81 HG2 -0.10 -0.00 0.02 -0.04 2.34 2.22 1aijT1 GLU 81 HG3 -0.09 -0.03 0.03 -0.04 2.34 2.21 1aijT1 ASP 82 H -0.00 0.51 -0.00 -0.55 8.40 8.36 1aijT1 ASP 82 HA -0.01 0.11 0.56 -0.75 4.63 4.54 1aijT1 ASP 82 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1aijT1 ASP 82 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1aijT1 ARG 83 H -0.05 0.45 -0.40 -0.55 8.46 7.90 1aijT1 ARG 83 HA -0.02 0.19 0.86 -0.75 4.34 4.61 1aijT1 ARG 83 HB2 -0.10 -0.06 -0.23 -0.04 1.90 1.47 1aijT1 ARG 83 HB3 -0.17 -0.03 -0.05 -0.04 1.80 1.51 1aijT1 ARG 83 HG2 -0.20 0.17 -0.20 -0.04 1.67 1.40 1aijT1 ARG 83 HG3 -0.12 -0.02 0.00 -0.04 1.67 1.49 1aijT1 ARG 83 HD2 -0.80 -0.11 -0.05 -0.04 3.22 2.21 1aijT1 ARG 83 HD3 -0.50 -0.05 -0.05 -0.04 3.22 2.59 1aijT1 PRO 84 HA -0.03 0.02 0.57 -0.51 4.44 4.50 1aijT1 PRO 84 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 1aijT1 PRO 84 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 1aijT1 PRO 84 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1aijT1 PRO 84 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1aijT1 PRO 84 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1aijT1 PRO 84 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 1aijT1 ILE 85 H -0.04 0.18 0.21 -0.55 8.25 8.05 1aijT1 ILE 85 HA -0.09 0.17 0.67 -0.75 4.18 4.19 1aijT1 ILE 85 HB -0.03 -0.02 0.22 -0.04 1.89 2.01 1aijT1 ILE 85 HG12 -0.08 0.18 0.08 -0.04 1.49 1.63 1aijT1 ILE 85 HG13 -0.08 -0.04 0.05 -0.04 1.21 1.10 1aijT1 ILE 85 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1aijT1 ILE 85 HD13 -0.17 0.01 -0.12 -0.04 0.88 0.57 1aijT1 ALA 86 H -0.04 0.29 -0.03 -0.55 8.40 8.08 1aijT1 ALA 86 HA -0.01 0.14 0.51 -0.75 4.34 4.22 1aijT1 ALA 86 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1aijT1 LEU 87 H 0.01 0.64 0.07 -0.55 8.37 8.54 1aijT1 LEU 87 HA 0.02 0.25 0.84 -0.75 4.35 4.71 1aijT1 LEU 87 HB2 0.03 -0.08 -0.25 -0.04 1.64 1.30 1aijT1 LEU 87 HB3 0.12 0.00 -0.21 -0.04 1.64 1.52 1aijT1 LEU 87 HG 0.09 0.18 -0.45 -0.04 1.64 1.42 1aijT1 LEU 87 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 1aijT1 LEU 87 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1aijT1 ALA 88 H 0.01 0.75 0.17 -0.55 8.40 8.78 1aijT1 ALA 88 HA -0.04 0.13 0.86 -0.75 4.34 4.53 1aijT1 ALA 88 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 1aijT1 ARG 89 H -0.16 0.10 0.15 -0.55 8.46 8.00 1aijT1 ARG 89 HA -0.79 0.10 0.63 -0.75 4.34 3.52 1aijT1 ARG 89 HB2 -0.28 0.02 0.15 -0.04 1.90 1.75 1aijT1 ARG 89 HB3 -0.16 -0.04 0.11 -0.04 1.80 1.67 1aijT1 ARG 89 HG2 -0.14 0.04 0.00 -0.04 1.67 1.52 1aijT1 ARG 89 HG3 -0.32 0.01 0.09 -0.04 1.67 1.41 1aijT1 ARG 89 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 1aijT1 ARG 89 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 1aijT1 THR 90 H -0.12 0.44 0.30 -0.55 8.28 8.35 1aijT1 THR 90 HA -0.06 0.12 0.77 -0.75 4.39 4.46 1aijT1 THR 90 HB 0.08 0.11 0.09 -0.04 4.32 4.56 1aijT1 THR 90 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 1aijT1 ALA 91 H -0.06 0.29 0.09 -0.55 8.40 8.17 1aijT1 ALA 91 HA -0.14 0.15 0.66 -0.75 4.34 4.26 1aijT1 ALA 91 HB3 -0.38 0.02 0.00 -0.04 1.41 1.00 1aijT1 VAL 92 H -0.10 0.14 0.13 -0.55 8.24 7.86 1aijT1 VAL 92 HA -0.03 0.13 0.53 -0.75 4.13 4.01 1aijT1 VAL 92 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 1aijT1 VAL 92 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1aijT1 VAL 92 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 1aijT1 SER 93 H -0.08 -0.03 -0.13 -0.55 8.46 7.68 1aijT1 SER 93 HA 0.06 0.02 0.61 -0.75 4.49 4.42 1aijT1 SER 93 HB2 0.02 0.00 0.02 -0.04 3.95 3.96 1aijT1 SER 93 HB3 0.15 0.09 0.05 -0.04 3.93 4.17 1aijT1 GLU 94 H 0.08 0.10 0.19 -0.55 8.60 8.43 1aijT1 GLU 94 HA 0.12 0.05 0.54 -0.75 4.29 4.25 1aijT1 GLU 94 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 1aijT1 GLU 94 HB3 0.05 0.01 0.07 -0.04 1.99 2.07 1aijT1 GLU 94 HG2 0.05 0.09 0.12 -0.04 2.34 2.56 1aijT1 GLU 94 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 1aijT1 GLY 95 H 0.09 0.14 0.18 -0.55 8.43 8.29 1aijT1 GLY 95 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 1aijT1 GLY 95 HA3 -0.06 0.15 0.70 -0.51 4.01 4.29 1aijT1 PHE 96 H 0.28 0.13 -0.01 -0.55 8.34 8.18 1aijT1 PHE 96 HA 0.03 0.20 0.86 -0.75 4.62 4.95 1aijT1 PHE 96 HB2 0.03 0.10 0.07 -0.04 3.15 3.31 1aijT1 PHE 96 HB3 0.03 0.02 0.06 -0.04 3.06 3.13 1aijT1 PHE 96 HD2 0.01 0.09 -0.18 -0.04 7.28 7.16 1aijT1 PHE 96 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1aijT1 PHE 96 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1aijT1 PRO 97 HA 0.11 0.06 0.50 -0.51 4.44 4.60 1aijT1 PRO 97 HB2 0.11 -0.01 -0.02 -0.04 2.28 2.32 1aijT1 PRO 97 HB3 0.08 0.06 0.05 -0.04 2.02 2.16 1aijT1 PRO 97 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 1aijT1 PRO 97 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1aijT1 PRO 97 HD2 0.32 0.07 0.20 -0.04 3.68 4.22 1aijT1 PRO 97 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 1aijT1 HIS 98 H 0.17 0.24 0.11 -0.55 8.41 8.38 1aijT1 HIS 98 HA 0.03 0.19 0.81 -0.75 4.63 4.91 1aijT1 HIS 98 HB2 0.01 -0.07 0.12 -0.04 3.26 3.28 1aijT1 HIS 98 HB3 0.00 0.01 -0.12 -0.04 3.20 3.05 1aijT1 HIS 98 HD2 0.04 0.19 -0.52 -0.04 6.97 6.64 1aijT1 HIS 98 HE1 0.00 0.27 0.11 -0.04 7.75 8.10 1aijT1 ALA 99 H 0.03 0.26 0.04 -0.55 8.40 8.18 1aijT1 ALA 99 HA 0.06 0.09 0.61 -0.75 4.34 4.35 1aijT1 ALA 99 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1aijT1 PRO 100 HA -0.00 0.33 0.76 -0.51 4.44 5.02 1aijT1 PRO 100 HB2 -0.06 0.13 0.07 -0.04 2.28 2.37 1aijT1 PRO 100 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1aijT1 PRO 100 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.05 1aijT1 PRO 100 HG3 0.03 0.04 0.02 -0.04 2.03 2.07 1aijT1 PRO 100 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1aijT1 PRO 100 HD3 0.06 0.11 0.27 -0.04 3.65 4.06 1aijT1 THR 101 H -0.01 0.46 0.06 -0.55 8.28 8.24 1aijT1 THR 101 HA -0.01 0.13 0.61 -0.75 4.39 4.36 1aijT1 THR 101 HB -0.01 -0.02 -0.04 -0.04 4.32 4.21 1aijT1 THR 101 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1aijT1 GLY 102 H -0.03 0.05 -0.11 -0.55 8.43 7.79 1aijT1 GLY 102 HA2 -0.02 0.24 0.81 -0.51 4.01 4.52 1aijT1 GLY 102 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.74 1aijT1 ASP 103 H -0.03 0.13 0.09 -0.55 8.40 8.05 1aijT1 ASP 103 HA -0.10 0.22 0.62 -0.75 4.63 4.61 1aijT1 ASP 103 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1aijT1 ASP 103 HB3 -0.02 -0.03 0.19 -0.04 2.70 2.80 1aijT1 PRO 104 HA -0.14 0.03 0.13 -0.51 4.44 3.96 1aijT1 PRO 104 HB2 -1.23 0.05 0.07 -0.04 2.28 1.13 1aijT1 PRO 104 HB3 -0.31 0.06 0.06 -0.04 2.02 1.79 1aijT1 PRO 104 HG2 -0.88 0.05 0.12 -0.04 2.03 1.28 1aijT1 PRO 104 HG3 -0.27 0.13 0.12 -0.04 2.03 1.97 1aijT1 PRO 104 HD2 -0.48 0.05 0.19 -0.04 3.68 3.39 1aijT1 PRO 104 HD3 -0.23 0.24 0.36 -0.04 3.65 3.97 1aijT1 MET 105 H -0.27 0.10 -0.16 -0.55 8.47 7.59 1aijT1 MET 105 HA -0.04 0.12 0.38 -0.75 4.52 4.23 1aijT1 MET 105 HB2 -0.05 -0.11 0.04 -0.04 2.15 2.00 1aijT1 MET 105 HB3 -0.10 0.11 -0.07 -0.04 2.03 1.93 1aijT1 MET 105 HG2 -0.15 -0.07 0.01 -0.04 2.63 2.39 1aijT1 MET 105 HG3 -0.13 0.00 -0.05 -0.04 2.56 2.34 1aijT1 MET 105 HE3 -0.60 0.03 -0.09 -0.04 2.10 1.40 1aijT1 LYS 106 H 0.03 0.07 -0.12 -0.55 8.42 7.85 1aijT1 LYS 106 HA 0.16 0.14 0.42 -0.75 4.32 4.29 1aijT1 LYS 106 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 1aijT1 LYS 106 HB3 0.06 0.02 0.01 -0.04 1.79 1.83 1aijT1 LYS 106 HG2 0.08 0.08 0.03 -0.04 1.46 1.61 1aijT1 LYS 106 HG3 0.09 -0.08 0.03 -0.04 1.46 1.46 1aijT1 LYS 106 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1aijT1 LYS 106 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1aijT1 LYS 106 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 1aijT1 LYS 106 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1aijT1 ASP 107 H 0.03 0.32 -0.20 -0.55 8.40 8.00 1aijT1 ASP 107 HA 0.09 0.09 0.46 -0.75 4.63 4.52 1aijT1 ASP 107 HB2 -0.01 0.02 -0.08 -0.04 2.71 2.59 1aijT1 ASP 107 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1aijT1 GLY 108 H 0.11 0.31 -0.35 -0.55 8.43 7.95 1aijT1 GLY 108 HA2 0.21 0.27 0.17 -0.51 4.01 4.15 1aijT1 GLY 108 HA3 0.12 -0.01 0.37 -0.51 4.01 3.99 1aijT1 VAL 109 H 0.02 0.39 -0.00 -0.55 8.24 8.10 1aijT1 VAL 109 HA -0.05 0.21 0.84 -0.75 4.13 4.38 1aijT1 VAL 109 HB -0.00 -0.02 -0.05 -0.04 2.12 2.00 1aijT1 VAL 109 HG13 -0.06 0.03 -0.30 -0.04 0.97 0.60 1aijT1 VAL 109 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 1aijT1 GLY 110 H 0.00 0.15 0.11 -0.55 8.43 8.15 1aijT1 GLY 110 HA2 0.03 0.06 0.35 -0.51 4.01 3.93 1aijT1 GLY 110 HA3 0.13 0.10 0.48 -0.51 4.01 4.21 1aijT1 PRO 111 HA -0.01 0.08 0.39 -0.51 4.44 4.39 1aijT1 PRO 111 HB2 -0.13 0.01 0.00 -0.04 2.28 2.13 1aijT1 PRO 111 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 1aijT1 PRO 111 HG2 -0.36 -0.00 0.14 -0.04 2.03 1.77 1aijT1 PRO 111 HG3 -0.12 0.04 0.11 -0.04 2.03 2.01 1aijT1 PRO 111 HD2 0.02 0.16 0.26 -0.04 3.68 4.07 1aijT1 PRO 111 HD3 -0.02 0.07 0.26 -0.04 3.65 3.93 1aijT1 ALA 112 H 0.16 0.31 -0.59 -0.55 8.40 7.74 1aijT1 ALA 112 HA 0.08 0.45 0.72 -0.75 4.34 4.84 1aijT1 ALA 112 HB3 0.13 -0.00 -0.00 -0.04 1.41 1.49 1aijT1 SER 113 H 0.05 0.42 -0.51 -0.55 8.46 7.87 1aijT1 SER 113 HA -0.05 0.21 0.16 -0.75 4.49 4.06 1aijT1 SER 113 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1aijT1 SER 113 HB3 -0.08 0.00 -0.07 -0.04 3.93 3.75 1aijT1 TRP 114 H -0.32 0.32 0.23 -0.55 7.97 7.65 1aijT1 TRP 114 HA 0.01 0.14 0.71 -0.75 4.62 4.73 1aijT1 TRP 114 HB2 0.01 -0.12 -0.17 -0.04 3.23 2.91 1aijT1 TRP 114 HB3 0.03 0.16 -0.18 -0.04 3.23 3.19 1aijT1 TRP 114 HD1 0.04 0.16 0.02 -0.04 7.22 7.39 1aijT1 TRP 114 HE1 0.02 0.10 -0.09 -0.04 10.20 10.18 1aijT1 TRP 114 HE3 0.00 0.07 -0.76 -0.04 7.59 6.86 1aijT1 TRP 114 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 1aijT1 TRP 114 HZ3 0.00 -0.10 -0.17 -0.04 7.13 6.82 1aijT1 TRP 114 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 1aijT1 VAL 115 H 0.34 0.17 0.12 -0.55 8.24 8.32 1aijT1 VAL 115 HA 0.01 0.20 0.80 -0.75 4.13 4.38 1aijT1 VAL 115 HB 0.11 -0.06 -0.01 -0.04 2.12 2.12 1aijT1 VAL 115 HG13 0.05 0.02 -0.21 -0.04 0.97 0.78 1aijT1 VAL 115 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 1aijT1 ALA 116 H 0.11 0.19 0.04 -0.55 8.40 8.19 1aijT1 ALA 116 HA 0.42 0.07 0.58 -0.75 4.34 4.66 1aijT1 ALA 116 HB3 0.19 0.02 0.14 -0.04 1.41 1.72 1aijT1 ARG 117 H 0.15 0.31 0.22 -0.55 8.46 8.59 1aijT1 ARG 117 HA 0.06 0.18 0.73 -0.75 4.34 4.55 1aijT1 ARG 117 HB2 0.06 -0.05 -0.17 -0.04 1.90 1.69 1aijT1 ARG 117 HB3 0.04 -0.08 0.05 -0.04 1.80 1.77 1aijT1 ARG 117 HG2 0.06 0.03 -0.11 -0.04 1.67 1.61 1aijT1 ARG 117 HG3 0.11 0.13 -0.14 -0.04 1.67 1.72 1aijT1 ARG 117 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 1aijT1 ARG 117 HD3 0.05 -0.00 -0.11 -0.04 3.22 3.12 1aijT1 ARG 118 H 0.03 0.13 0.11 -0.55 8.46 8.19 1aijT1 ARG 118 HA 0.03 0.08 0.36 -0.75 4.34 4.05 1aijT1 ARG 118 HB2 0.03 0.07 0.15 -0.04 1.90 2.11 1aijT1 ARG 118 HB3 0.02 -0.05 0.15 -0.04 1.80 1.88 1aijT1 ARG 118 HG2 0.02 -0.06 -0.17 -0.04 1.67 1.42 1aijT1 ARG 118 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 1aijT1 ARG 118 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.13 1aijT1 ARG 118 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1aijT1 ASP 119 H 0.01 0.22 0.14 -0.55 8.40 8.23 1aijT1 ASP 119 HA -0.02 -0.07 0.74 -0.75 4.63 4.54 1aijT1 ASP 119 HB2 -0.01 0.10 0.15 -0.04 2.71 2.91 1aijT1 ASP 119 HB3 -0.01 0.04 0.25 -0.04 2.70 2.94 1aijT1 LEU 120 H 0.00 0.50 -0.27 -0.55 8.37 8.05 1aijT1 LEU 120 HA 0.00 0.15 0.59 -0.75 4.35 4.34 1aijT1 LEU 120 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.48 1aijT1 LEU 120 HB3 0.01 0.13 0.07 -0.04 1.64 1.81 1aijT1 LEU 120 HG 0.01 -0.07 -0.40 -0.04 1.64 1.14 1aijT1 LEU 120 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1aijT1 LEU 120 HD23 0.01 0.02 0.08 -0.04 0.89 0.95 1aijT1 PRO 121 HA 0.02 0.01 0.86 -0.51 4.44 4.83 1aijT1 PRO 121 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1aijT1 PRO 121 HB3 0.04 0.14 0.23 -0.04 2.02 2.39 1aijT1 PRO 121 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1aijT1 PRO 121 HG3 0.02 -0.01 -0.17 -0.04 2.03 1.83 1aijT1 PRO 121 HD2 -0.00 0.16 0.16 -0.04 3.68 3.96 1aijT1 PRO 121 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 1aijT1 GLU 122 H 0.04 0.09 0.19 -0.55 8.60 8.37 1aijT1 GLU 122 HA 0.02 0.12 0.63 -0.75 4.29 4.30 1aijT1 GLU 122 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1aijT1 GLU 122 HB3 0.04 -0.10 0.09 -0.04 1.99 1.98 1aijT1 GLU 122 HG2 0.03 0.16 -0.09 -0.04 2.34 2.40 1aijT1 GLU 122 HG3 0.04 0.02 0.09 -0.04 2.34 2.45 1aijT1 LEU 123 H -0.05 0.18 0.16 -0.55 8.37 8.11 1aijT1 LEU 123 HA -0.09 0.17 0.73 -0.75 4.35 4.41 1aijT1 LEU 123 HB2 -0.55 -0.04 0.06 -0.04 1.64 1.06 1aijT1 LEU 123 HB3 -0.76 0.06 -0.11 -0.04 1.64 0.79 1aijT1 LEU 123 HG -0.17 0.23 -0.36 -0.04 1.64 1.31 1aijT1 LEU 123 HD13 -0.07 0.02 -0.28 -0.04 0.93 0.56 1aijT1 LEU 123 HD23 -0.26 -0.03 -0.00 -0.04 0.89 0.57 1aijT1 ASP 124 H -0.04 0.67 0.06 -0.55 8.40 8.54 1aijT1 ASP 124 HA 0.02 0.16 0.68 -0.75 4.63 4.74 1aijT1 ASP 124 HB2 0.03 -0.08 0.12 -0.04 2.71 2.74 1aijT1 ASP 124 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1aijT1 GLY 125 H -0.05 0.17 0.12 -0.55 8.43 8.12 1aijT1 GLY 125 HA2 0.01 0.08 0.27 -0.51 4.01 3.87 1aijT1 GLY 125 HA3 -0.20 0.06 0.34 -0.51 4.01 3.69 1aijT1 HIS 126 H -0.11 0.02 -0.56 -0.55 8.41 7.21 1aijT1 HIS 126 HA -0.07 0.23 0.84 -0.75 4.63 4.87 1aijT1 HIS 126 HB2 -0.37 -0.04 0.05 -0.04 3.26 2.86 1aijT1 HIS 126 HB3 -0.29 0.04 0.17 -0.04 3.20 3.08 1aijT1 HIS 126 HD2 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1aijT1 HIS 126 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1aijT1 GLY 127 H 0.00 0.41 -0.30 -0.55 8.43 7.99 1aijT1 GLY 127 HA2 -0.13 0.03 0.28 -0.51 4.01 3.68 1aijT1 GLY 127 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 1aijT1 HIS 128 H -0.14 0.02 -0.55 -0.55 8.41 7.19 1aijT1 HIS 128 HA -0.02 0.13 0.61 -0.75 4.63 4.60 1aijT1 HIS 128 HB2 0.02 -0.04 -0.07 -0.04 3.26 3.13 1aijT1 HIS 128 HB3 -0.01 -0.00 0.10 -0.04 3.20 3.25 1aijT1 HIS 128 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.79 1aijT1 HIS 128 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1aijT1 ASN 129 H 0.05 0.11 0.15 -0.55 8.53 8.29 1aijT1 ASN 129 HA 0.00 0.14 0.43 -0.75 4.76 4.57 1aijT1 ASN 129 HB2 -0.01 0.01 0.13 -0.04 2.88 2.96 1aijT1 ASN 129 HB3 0.01 0.06 0.11 -0.04 2.79 2.93 1aijT1 ASN 129 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1aijT1 ASN 129 HD22 -0.02 0.07 0.05 -0.04 7.74 7.80 1aijT1 LYS 130 H 0.02 0.65 0.32 -0.55 8.42 8.85 1aijT1 LYS 130 HA 0.02 0.01 0.46 -0.75 4.32 4.06 1aijT1 LYS 130 HB2 0.02 0.10 -0.22 -0.04 1.87 1.73 1aijT1 LYS 130 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 1aijT1 LYS 130 HG2 0.03 -0.11 -0.04 -0.04 1.46 1.30 1aijT1 LYS 130 HG3 0.03 -0.00 -0.10 -0.04 1.46 1.35 1aijT1 LYS 130 HD2 0.04 0.01 -0.09 -0.04 1.69 1.60 1aijT1 LYS 130 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 1aijT1 LYS 130 HE2 0.03 0.05 -0.08 -0.04 2.99 2.94 1aijT1 LYS 130 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1aijT1 ILE 131 H 0.07 0.11 0.06 -0.55 8.25 7.94 1aijT1 ILE 131 HA 0.05 0.42 0.89 -0.75 4.18 4.78 1aijT1 ILE 131 HB 0.25 -0.05 0.06 -0.04 1.89 2.11 1aijT1 ILE 131 HG12 0.14 0.03 -0.19 -0.04 1.49 1.43 1aijT1 ILE 131 HG13 0.12 -0.11 -0.16 -0.04 1.21 1.01 1aijT1 ILE 131 HG23 0.51 -0.00 -0.32 -0.04 0.93 1.08 1aijT1 ILE 131 HD13 0.29 0.01 -0.09 -0.04 0.88 1.04 1aijT1 LYS 132 H -0.12 0.49 0.25 -0.55 8.42 8.49 1aijT1 LYS 132 HA -0.37 0.27 0.73 -0.75 4.32 4.19 1aijT1 LYS 132 HB2 -0.24 -0.06 -0.08 -0.04 1.87 1.44 1aijT1 LYS 132 HB3 -0.29 0.09 -0.06 -0.04 1.79 1.49 1aijT1 LYS 132 HG2 -0.16 0.07 0.05 -0.04 1.46 1.38 1aijT1 LYS 132 HG3 -0.11 -0.01 -0.44 -0.04 1.46 0.86 1aijT1 LYS 132 HD2 -0.12 -0.05 -0.06 -0.04 1.69 1.42 1aijT1 LYS 132 HD3 -0.13 0.08 -0.02 -0.04 1.68 1.57 1aijT1 LYS 132 HE2 -0.08 -0.05 0.03 -0.04 2.99 2.85 1aijT1 LYS 132 HE3 -0.03 0.14 -0.04 -0.04 2.99 3.02 1aijT1 PRO 133 HA -1.10 0.06 0.62 -0.51 4.44 3.50 1aijT1 PRO 133 HB2 -0.41 -0.11 0.03 -0.04 2.28 1.75 1aijT1 PRO 133 HB3 -0.53 0.04 0.05 -0.04 2.02 1.54 1aijT1 PRO 133 HG2 -0.53 0.10 0.11 -0.04 2.03 1.66 1aijT1 PRO 133 HG3 -1.79 0.08 -0.02 -0.04 2.03 0.26 1aijT1 PRO 133 HD2 -0.55 0.10 0.23 -0.04 3.68 3.41 1aijT1 PRO 133 HD3 -1.16 0.32 0.09 -0.04 3.65 2.85 1aijT1 MET 134 H -0.16 0.64 0.38 -0.55 8.47 8.78 1aijT1 MET 134 HA -0.12 0.06 0.34 -0.75 4.52 4.04 1aijT1 MET 134 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 1aijT1 MET 134 HB3 0.01 -0.08 0.14 -0.04 2.03 2.05 1aijT1 MET 134 HG2 0.09 0.15 -0.15 -0.04 2.63 2.67 1aijT1 MET 134 HG3 0.11 -0.02 -0.03 -0.04 2.56 2.58 1aijT1 MET 134 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 1aijT1 LYS 135 H -0.09 0.02 -0.21 -0.55 8.42 7.59 1aijT1 LYS 135 HA -0.02 0.09 0.39 -0.75 4.32 4.02 1aijT1 LYS 135 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 1aijT1 LYS 135 HB3 -0.11 -0.06 -0.03 -0.04 1.79 1.55 1aijT1 LYS 135 HG2 -0.05 0.03 -0.19 -0.04 1.46 1.21 1aijT1 LYS 135 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1aijT1 LYS 135 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 1aijT1 LYS 135 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1aijT1 LYS 135 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1aijT1 LYS 135 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1aijT1 ALA 136 H -0.17 0.41 -0.42 -0.55 8.40 7.68 1aijT1 ALA 136 HA -0.07 0.14 0.76 -0.75 4.34 4.41 1aijT1 ALA 136 HB3 -0.16 -0.00 0.07 -0.04 1.41 1.28 1aijT1 ALA 137 H -0.07 0.52 -0.31 -0.55 8.40 7.99 1aijT1 ALA 137 HA -0.06 0.08 0.77 -0.75 4.34 4.38 1aijT1 ALA 137 HB3 -0.24 -0.00 0.02 -0.04 1.41 1.14 1aijT1 ALA 138 H 0.05 0.20 0.04 -0.55 8.40 8.15 1aijT1 ALA 138 HA 0.06 0.02 0.36 -0.75 4.34 4.03 1aijT1 ALA 138 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1aijT1 GLY 139 H 0.07 0.19 0.22 -0.55 8.43 8.37 1aijT1 GLY 139 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1aijT1 GLY 139 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 1aijT1 PHE 140 H 0.35 0.44 -0.29 -0.55 8.34 8.28 1aijT1 PHE 140 HA 0.10 0.07 0.56 -0.75 4.62 4.59 1aijT1 PHE 140 HB2 0.01 0.17 0.10 -0.04 3.15 3.39 1aijT1 PHE 140 HB3 0.01 -0.09 -0.04 -0.04 3.06 2.90 1aijT1 PHE 140 HD2 -0.00 0.02 -0.22 -0.04 7.28 7.04 1aijT1 PHE 140 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1aijT1 PHE 140 HZ 0.02 0.11 0.05 -0.04 7.32 7.46 1aijT1 HIS 141 H -0.04 0.33 0.21 -0.55 8.41 8.36 1aijT1 HIS 141 HA 0.06 0.04 0.51 -0.75 4.63 4.49 1aijT1 HIS 141 HB2 0.02 0.01 0.01 -0.04 3.26 3.25 1aijT1 HIS 141 HB3 0.02 0.11 -0.23 -0.04 3.20 3.06 1aijT1 HIS 141 HD2 -0.00 0.14 -0.20 -0.04 6.97 6.86 1aijT1 HIS 141 HE1 -0.10 -0.02 -0.00 -0.04 7.75 7.59 1aijT1 VAL 142 H 0.09 0.14 0.09 -0.55 8.24 8.01 1aijT1 VAL 142 HA -0.02 0.03 0.60 -0.75 4.13 3.98 1aijT1 VAL 142 HB 0.05 0.01 0.13 -0.04 2.12 2.27 1aijT1 VAL 142 HG13 0.02 0.02 -0.24 -0.04 0.97 0.73 1aijT1 VAL 142 HG23 0.04 -0.02 0.01 -0.04 0.95 0.95 1aijT1 SER 143 H -0.09 0.13 0.23 -0.55 8.46 8.19 1aijT1 SER 143 HA -0.00 0.19 0.85 -0.75 4.49 4.78 1aijT1 SER 143 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.88 1aijT1 SER 143 HB3 -0.18 0.03 0.06 -0.04 3.93 3.81 1aijT1 ALA 144 H -0.01 0.22 0.11 -0.55 8.40 8.17 1aijT1 ALA 144 HA 0.01 0.13 0.56 -0.75 4.34 4.28 1aijT1 ALA 144 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1aijT1 GLY 145 H 0.01 0.10 0.08 -0.55 8.43 8.08 1aijT1 GLY 145 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1aijT1 GLY 145 HA3 0.01 0.19 0.72 -0.51 4.01 4.42 1aijT1 LYS 146 H 0.02 0.12 0.07 -0.55 8.42 8.08 1aijT1 LYS 146 HA 0.02 0.07 0.53 -0.75 4.32 4.19 1aijT1 LYS 146 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 1aijT1 LYS 146 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1aijT1 LYS 146 HG2 0.02 0.14 -0.20 -0.04 1.46 1.39 1aijT1 LYS 146 HG3 0.03 0.05 -0.46 -0.04 1.46 1.04 1aijT1 LYS 146 HD2 0.02 -0.06 0.03 -0.04 1.69 1.63 1aijT1 LYS 146 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1aijT1 LYS 146 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 1aijT1 LYS 146 HE3 0.02 0.12 -0.09 -0.04 2.99 3.00 1aijT1 ASN 147 H 0.03 0.15 0.09 -0.55 8.53 8.25 1aijT1 ASN 147 HA 0.03 0.07 0.53 -0.75 4.76 4.64 1aijT1 ASN 147 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 1aijT1 ASN 147 HB3 0.03 0.05 0.13 -0.04 2.79 2.96 1aijT1 ASN 147 HD21 0.05 -0.04 0.01 -0.04 7.03 7.00 1aijT1 ASN 147 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 1aijT1 PRO 148 HA 0.04 0.18 0.39 -0.51 4.44 4.54 1aijT1 PRO 148 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.23 1aijT1 PRO 148 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 1aijT1 PRO 148 HG2 0.06 -0.04 -0.04 -0.04 2.03 1.97 1aijT1 PRO 148 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1aijT1 PRO 148 HD2 0.05 -0.01 0.21 -0.04 3.68 3.89 1aijT1 PRO 148 HD3 0.04 0.41 0.22 -0.04 3.65 4.28 1aijT1 ILE 149 H 0.05 0.04 -0.30 -0.55 8.25 7.49 1aijT1 ILE 149 HA 0.05 -0.03 0.18 -0.75 4.18 3.63 1aijT1 ILE 149 HB 0.04 0.01 -0.00 -0.04 1.89 1.90 1aijT1 ILE 149 HG12 0.07 -0.06 -0.30 -0.04 1.49 1.16 1aijT1 ILE 149 HG13 0.06 -0.06 -0.09 -0.04 1.21 1.08 1aijT1 ILE 149 HG23 0.04 0.01 -0.27 -0.04 0.93 0.67 1aijT1 ILE 149 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.85 1aijT1 GLY 150 H 0.04 0.61 0.27 -0.55 8.43 8.80 1aijT1 GLY 150 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 1aijT1 GLY 150 HA3 0.02 0.10 0.63 -0.51 4.01 4.25 1aijT1 LEU 151 H 0.03 0.51 -0.09 -0.55 8.37 8.27 1aijT1 LEU 151 HA 0.02 0.17 0.54 -0.75 4.35 4.32 1aijT1 LEU 151 HB2 0.03 0.02 0.04 -0.04 1.64 1.70 1aijT1 LEU 151 HB3 0.03 -0.03 -0.13 -0.04 1.64 1.47 1aijT1 LEU 151 HG 0.03 0.06 -0.19 -0.04 1.64 1.50 1aijT1 LEU 151 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.69 1aijT1 LEU 151 HD23 0.02 0.00 -0.29 -0.04 0.89 0.58 1aijT1 PRO 152 HA -0.01 0.16 0.88 -0.51 4.44 4.95 1aijT1 PRO 152 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 1aijT1 PRO 152 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1aijT1 PRO 152 HG2 0.01 0.01 0.28 -0.04 2.03 2.29 1aijT1 PRO 152 HG3 0.00 0.04 0.16 -0.04 2.03 2.20 1aijT1 PRO 152 HD2 0.01 0.13 0.25 -0.04 3.68 4.04 1aijT1 PRO 152 HD3 0.01 0.18 0.22 -0.04 3.65 4.01 1aijT1 VAL 153 H -0.05 0.70 0.32 -0.55 8.24 8.66 1aijT1 VAL 153 HA 0.01 0.31 0.88 -0.75 4.13 4.57 1aijT1 VAL 153 HB -0.11 -0.12 -0.10 -0.04 2.12 1.75 1aijT1 VAL 153 HG13 0.09 0.00 -0.27 -0.04 0.97 0.75 1aijT1 VAL 153 HG23 0.04 0.01 -0.28 -0.04 0.95 0.67 1aijT1 ARG 154 H -0.01 0.69 0.36 -0.55 8.46 8.95 1aijT1 ARG 154 HA -0.10 0.10 0.83 -0.75 4.34 4.42 1aijT1 ARG 154 HB2 0.02 -0.01 -0.17 -0.04 1.90 1.70 1aijT1 ARG 154 HB3 0.07 -0.03 0.03 -0.04 1.80 1.83 1aijT1 ARG 154 HG2 0.02 0.17 -0.23 -0.04 1.67 1.59 1aijT1 ARG 154 HG3 0.00 -0.07 -0.46 -0.04 1.67 1.10 1aijT1 ARG 154 HD2 0.07 0.08 -0.16 -0.04 3.22 3.17 1aijT1 ARG 154 HD3 0.06 -0.01 -0.15 -0.04 3.22 3.07 1aijT1 GLY 155 H -0.09 0.53 0.26 -0.55 8.43 8.58 1aijT1 GLY 155 HA2 0.05 0.31 0.74 -0.51 4.01 4.59 1aijT1 GLY 155 HA3 0.10 -0.15 0.36 -0.51 4.01 3.81 1aijT1 CYS 156 H 0.02 0.68 0.21 -0.55 8.50 8.87 1aijT1 CYS 156 HA 0.06 0.05 0.26 -0.75 4.58 4.21 1aijT1 CYS 156 HB2 0.07 -0.06 0.13 -0.04 2.97 3.06 1aijT1 CYS 156 HB3 0.04 0.28 0.17 -0.04 2.97 3.42 1aijT1 ASP 157 H 0.04 -0.09 -0.24 -0.55 8.40 7.56 1aijT1 ASP 157 HA 0.04 0.25 0.70 -0.75 4.63 4.87 1aijT1 ASP 157 HB2 0.03 0.05 0.20 -0.04 2.71 2.95 1aijT1 ASP 157 HB3 0.04 0.10 0.18 -0.04 2.70 2.98 1aijT1 LEU 158 H 0.05 0.46 -0.46 -0.55 8.37 7.88 1aijT1 LEU 158 HA 0.07 0.09 0.20 -0.75 4.35 3.95 1aijT1 LEU 158 HB2 0.03 0.13 -0.01 -0.04 1.64 1.76 1aijT1 LEU 158 HB3 0.04 -0.03 0.15 -0.04 1.64 1.77 1aijT1 LEU 158 HG 0.06 0.02 -0.27 -0.04 1.64 1.40 1aijT1 LEU 158 HD13 0.03 -0.04 -0.27 -0.04 0.93 0.62 1aijT1 LEU 158 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 1aijT1 GLU 159 H -0.00 0.02 -0.16 -0.55 8.60 7.91 1aijT1 GLU 159 HA -0.01 0.21 0.89 -0.75 4.29 4.62 1aijT1 GLU 159 HB2 -0.01 -0.20 -0.00 -0.04 2.09 1.84 1aijT1 GLU 159 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 1aijT1 GLU 159 HG2 0.01 0.19 -0.29 -0.04 2.34 2.21 1aijT1 GLU 159 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.21 1aijT1 ILE 160 H -0.04 0.16 0.18 -0.55 8.25 8.00 1aijT1 ILE 160 HA -0.11 0.17 0.66 -0.75 4.18 4.14 1aijT1 ILE 160 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 1aijT1 ILE 160 HG12 -0.03 0.03 0.03 -0.04 1.49 1.49 1aijT1 ILE 160 HG13 -0.04 0.03 -0.07 -0.04 1.21 1.10 1aijT1 ILE 160 HG23 -0.07 0.01 -0.02 -0.04 0.93 0.81 1aijT1 ILE 160 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1aijT1 ALA 161 H -0.27 0.73 0.48 -0.55 8.40 8.78 1aijT1 ALA 161 HA -0.29 0.13 0.94 -0.75 4.34 4.37 1aijT1 ALA 161 HB3 -1.20 -0.02 -0.01 -0.04 1.41 0.13 1aijT1 GLY 162 H -0.18 0.28 0.31 -0.55 8.43 8.29 1aijT1 GLY 162 HA2 -0.08 0.06 0.36 -0.51 4.01 3.85 1aijT1 GLY 162 HA3 -0.09 0.12 0.43 -0.51 4.01 3.97 1aijT1 LYS 163 H -0.01 0.47 0.29 -0.55 8.42 8.62 1aijT1 LYS 163 HA -0.01 0.19 0.91 -0.75 4.32 4.66 1aijT1 LYS 163 HB2 0.01 0.12 -0.13 -0.04 1.87 1.83 1aijT1 LYS 163 HB3 -0.01 0.01 -0.13 -0.04 1.79 1.62 1aijT1 LYS 163 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1aijT1 LYS 163 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.29 1aijT1 LYS 163 HD2 0.01 0.04 -0.08 -0.04 1.69 1.61 1aijT1 LYS 163 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.54 1aijT1 LYS 163 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 1aijT1 LYS 163 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1aijT1 VAL 164 H 0.03 0.70 0.20 -0.55 8.24 8.61 1aijT1 VAL 164 HA 0.06 0.15 0.62 -0.75 4.13 4.20 1aijT1 VAL 164 HB 0.05 0.00 0.19 -0.04 2.12 2.32 1aijT1 VAL 164 HG13 0.08 -0.06 -0.13 -0.04 0.97 0.82 1aijT1 VAL 164 HG23 0.05 0.04 -0.06 -0.04 0.95 0.93 1aijT1 VAL 165 H 0.07 0.65 0.43 -0.55 8.24 8.84 1aijT1 VAL 165 HA 0.05 0.19 0.99 -0.75 4.13 4.59 1aijT1 VAL 165 HB 0.05 -0.02 0.07 -0.04 2.12 2.19 1aijT1 VAL 165 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 1aijT1 VAL 165 HG23 0.08 0.01 -0.17 -0.04 0.95 0.82 1aijT1 ASP 166 H 0.12 0.34 0.27 -0.55 8.40 8.58 1aijT1 ASP 166 HA 0.08 0.10 0.42 -0.75 4.63 4.48 1aijT1 ASP 166 HB2 0.10 0.19 -0.33 -0.04 2.71 2.63 1aijT1 ASP 166 HB3 0.24 -0.04 -0.12 -0.04 2.70 2.74 1aijT1 ILE 167 H 0.10 0.19 0.21 -0.55 8.25 8.21 1aijT1 ILE 167 HA 0.21 0.24 0.95 -0.75 4.18 4.82 1aijT1 ILE 167 HB 0.09 -0.05 0.11 -0.04 1.89 1.99 1aijT1 ILE 167 HG12 0.09 0.08 -0.01 -0.04 1.49 1.61 1aijT1 ILE 167 HG13 0.09 -0.10 -0.19 -0.04 1.21 0.96 1aijT1 ILE 167 HG23 0.10 0.03 -0.12 -0.04 0.93 0.90 1aijT1 ILE 167 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 1aijT1 TRP 168 H 0.48 0.66 0.20 -0.55 7.97 8.77 1aijT1 TRP 168 HA 0.02 0.18 0.96 -0.75 4.62 5.02 1aijT1 TRP 168 HB2 0.24 -0.07 0.05 -0.04 3.23 3.41 1aijT1 TRP 168 HB3 0.14 0.04 -0.19 -0.04 3.23 3.18 1aijT1 TRP 168 HD1 0.03 -0.15 -0.56 -0.04 7.22 6.51 1aijT1 TRP 168 HE1 -0.02 0.03 -0.19 -0.04 10.20 9.98 1aijT1 TRP 168 HE3 -0.01 -0.04 -0.37 -0.04 7.59 7.13 1aijT1 TRP 168 HZ2 -0.06 0.16 -0.17 -0.04 7.44 7.33 1aijT1 TRP 168 HZ3 -0.09 -0.16 -0.38 -0.04 7.13 6.46 1aijT1 TRP 168 HH2 -0.08 0.00 -0.58 -0.04 7.19 6.49 1aijT1 VAL 169 H -0.05 0.60 0.25 -0.55 8.24 8.49 1aijT1 VAL 169 HA 0.04 0.12 0.98 -0.75 4.13 4.52 1aijT1 VAL 169 HB -0.16 0.08 -0.16 -0.04 2.12 1.84 1aijT1 VAL 169 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.67 1aijT1 VAL 169 HG23 -0.50 0.02 -0.11 -0.04 0.95 0.32 1aijT1 ASP 170 H 0.00 0.70 0.30 -0.55 8.40 8.85 1aijT1 ASP 170 HA 0.01 0.19 0.66 -0.75 4.63 4.73 1aijT1 ASP 170 HB2 0.02 0.03 0.06 -0.04 2.71 2.77 1aijT1 ASP 170 HB3 0.02 -0.09 0.16 -0.04 2.70 2.75 1aijT1 ILE 171 H -0.08 0.76 0.30 -0.55 8.25 8.69 1aijT1 ILE 171 HA -0.21 0.03 0.45 -0.75 4.18 3.70 1aijT1 ILE 171 HB -0.03 0.13 0.18 -0.04 1.89 2.13 1aijT1 ILE 171 HG12 -0.89 -0.05 -0.06 -0.04 1.49 0.46 1aijT1 ILE 171 HG13 -0.32 0.07 -0.03 -0.04 1.21 0.89 1aijT1 ILE 171 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 1aijT1 ILE 171 HD13 -0.15 0.02 -0.05 -0.04 0.88 0.66 1aijT1 PRO 172 HA 0.10 0.11 0.47 -0.51 4.44 4.60 1aijT1 PRO 172 HB2 0.04 0.03 -0.05 -0.04 2.28 2.26 1aijT1 PRO 172 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1aijT1 PRO 172 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 1aijT1 PRO 172 HG3 0.07 0.02 0.05 -0.04 2.03 2.14 1aijT1 PRO 172 HD2 0.03 0.07 0.10 -0.04 3.68 3.84 1aijT1 PRO 172 HD3 0.03 0.19 0.24 -0.04 3.65 4.07 1aijT1 GLU 173 H 0.05 0.06 -0.53 -0.55 8.60 7.64 1aijT1 GLU 173 HA 0.05 0.21 0.84 -0.75 4.29 4.64 1aijT1 GLU 173 HB2 0.03 -0.05 -0.07 -0.04 2.09 1.96 1aijT1 GLU 173 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1aijT1 GLU 173 HG2 0.03 -0.05 -0.21 -0.04 2.34 2.07 1aijT1 GLU 173 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.22 1aijT1 GLN 174 H 0.13 0.28 -0.12 -0.55 8.47 8.21 1aijT1 GLN 174 HA 0.32 0.00 0.36 -0.75 4.36 4.29 1aijT1 GLN 174 HB2 0.09 0.10 -0.05 -0.04 2.15 2.24 1aijT1 GLN 174 HB3 0.14 -0.06 0.15 -0.04 2.02 2.20 1aijT1 GLN 174 HG2 0.38 0.12 0.07 -0.04 2.40 2.92 1aijT1 GLN 174 HG3 0.13 0.01 -0.24 -0.04 2.39 2.25 1aijT1 GLN 174 HE21 -0.07 -0.04 -0.02 -0.04 6.97 6.80 1aijT1 GLN 174 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1aijT1 MET 175 H 0.05 0.28 0.06 -0.55 8.47 8.32 1aijT1 MET 175 HA 0.04 0.17 0.75 -0.75 4.52 4.73 1aijT1 MET 175 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1aijT1 MET 175 HB3 0.02 0.19 -0.21 -0.04 2.03 2.00 1aijT1 MET 175 HG2 0.02 -0.07 -0.15 -0.04 2.63 2.38 1aijT1 MET 175 HG3 0.00 -0.12 -0.30 -0.04 2.56 2.10 1aijT1 MET 175 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.87 1aijT1 ALA 176 H 0.02 0.19 0.12 -0.55 8.40 8.19 1aijT1 ALA 176 HA 0.05 0.05 0.52 -0.75 4.34 4.21 1aijT1 ALA 176 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1aijT1 ARG 177 H 0.07 0.63 0.48 -0.55 8.46 9.08 1aijT1 ARG 177 HA -0.18 0.20 1.09 -0.75 4.34 4.70 1aijT1 ARG 177 HB2 0.09 0.05 0.00 -0.04 1.90 2.00 1aijT1 ARG 177 HB3 -0.46 -0.03 -0.04 -0.04 1.80 1.22 1aijT1 ARG 177 HG2 -0.08 0.07 -0.16 -0.04 1.67 1.46 1aijT1 ARG 177 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 1aijT1 ARG 177 HD2 0.04 -0.03 -0.09 -0.04 3.22 3.09 1aijT1 ARG 177 HD3 -0.16 0.00 -0.03 -0.04 3.22 2.98 1aijT1 PHE 178 H 0.20 0.40 0.32 -0.55 8.34 8.71 1aijT1 PHE 178 HA -0.02 0.25 0.92 -0.75 4.62 5.02 1aijT1 PHE 178 HB2 -0.11 -0.12 -0.09 -0.04 3.15 2.78 1aijT1 PHE 178 HB3 -0.21 0.09 -0.07 -0.04 3.06 2.83 1aijT1 PHE 178 HD2 -0.03 -0.04 -0.42 -0.04 7.28 6.75 1aijT1 PHE 178 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 1aijT1 PHE 178 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.14 1aijT1 LEU 179 H 0.13 0.67 0.26 -0.55 8.37 8.89 1aijT1 LEU 179 HA 0.15 0.14 0.95 -0.75 4.35 4.84 1aijT1 LEU 179 HB2 0.08 0.02 0.05 -0.04 1.64 1.74 1aijT1 LEU 179 HB3 0.09 0.04 -0.02 -0.04 1.64 1.70 1aijT1 LEU 179 HG 0.07 -0.01 -0.15 -0.04 1.64 1.51 1aijT1 LEU 179 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1aijT1 LEU 179 HD23 0.09 0.02 0.00 -0.04 0.89 0.96 1aijT1 GLU 180 H 0.17 0.66 0.23 -0.55 8.60 9.11 1aijT1 GLU 180 HA -0.06 0.28 0.84 -0.75 4.29 4.60 1aijT1 GLU 180 HB2 0.37 -0.05 -0.13 -0.04 2.09 2.23 1aijT1 GLU 180 HB3 0.22 -0.15 0.10 -0.04 1.99 2.11 1aijT1 GLU 180 HG2 0.10 0.01 -0.24 -0.04 2.34 2.17 1aijT1 GLU 180 HG3 0.03 0.07 -0.14 -0.04 2.34 2.26 1aijT1 VAL 181 H 0.01 0.79 0.26 -0.55 8.24 8.76 1aijT1 VAL 181 HA 0.05 0.22 0.89 -0.75 4.13 4.53 1aijT1 VAL 181 HB 0.11 0.03 -0.05 -0.04 2.12 2.17 1aijT1 VAL 181 HG13 0.05 -0.00 -0.38 -0.04 0.97 0.59 1aijT1 VAL 181 HG23 0.10 -0.01 -0.38 -0.04 0.95 0.62 1aijT1 GLU 182 H 0.02 0.63 0.32 -0.55 8.60 9.02 1aijT1 GLU 182 HA 0.02 0.30 0.92 -0.75 4.29 4.76 1aijT1 GLU 182 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 1aijT1 GLU 182 HB3 0.01 -0.07 0.14 -0.04 1.99 2.04 1aijT1 GLU 182 HG2 0.00 0.15 -0.15 -0.04 2.34 2.30 1aijT1 GLU 182 HG3 0.01 0.15 -0.17 -0.04 2.34 2.29 1aijT1 LEU 183 H 0.01 0.62 0.20 -0.55 8.37 8.65 1aijT1 LEU 183 HA -0.03 0.28 0.69 -0.75 4.35 4.54 1aijT1 LEU 183 HB2 0.00 -0.12 -0.03 -0.04 1.64 1.45 1aijT1 LEU 183 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 1aijT1 LEU 183 HG 0.03 0.07 -0.18 -0.04 1.64 1.52 1aijT1 LEU 183 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 1aijT1 LEU 183 HD23 0.10 0.01 -0.19 -0.04 0.89 0.76 1aijT1 LYS 184 H -0.03 0.23 0.13 -0.55 8.42 8.19 1aijT1 LYS 184 HA -0.02 0.11 0.27 -0.75 4.32 3.93 1aijT1 LYS 184 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 1aijT1 LYS 184 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1aijT1 LYS 184 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 1aijT1 LYS 184 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1aijT1 LYS 184 HD2 -0.02 0.02 0.04 -0.04 1.69 1.70 1aijT1 LYS 184 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.60 1aijT1 LYS 184 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1aijT1 LYS 184 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1aijT1 ASP 185 H -0.01 0.03 -0.40 -0.55 8.40 7.48 1aijT1 ASP 185 HA -0.01 0.21 0.77 -0.75 4.63 4.84 1aijT1 ASP 185 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1aijT1 ASP 185 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1aijT1 GLY 186 H -0.00 0.56 -0.31 -0.55 8.43 8.13 1aijT1 GLY 186 HA2 0.00 0.02 0.29 -0.51 4.01 3.80 1aijT1 GLY 186 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 1aijT1 SER 187 H -0.00 -0.03 -0.48 -0.55 8.46 7.41 1aijT1 SER 187 HA -0.00 0.14 0.63 -0.75 4.49 4.50 1aijT1 SER 187 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 1aijT1 SER 187 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 1aijT1 THR 188 H -0.01 0.21 0.19 -0.55 8.28 8.12 1aijT1 THR 188 HA 0.00 0.35 1.15 -0.75 4.39 5.14 1aijT1 THR 188 HB 0.01 -0.03 -0.10 -0.04 4.32 4.16 1aijT1 THR 188 HG23 0.04 -0.00 -0.27 -0.04 1.22 0.94 1aijT1 ARG 189 H -0.01 0.59 0.34 -0.55 8.46 8.83 1aijT1 ARG 189 HA -0.13 0.20 0.82 -0.75 4.34 4.47 1aijT1 ARG 189 HB2 0.03 -0.10 -0.03 -0.04 1.90 1.75 1aijT1 ARG 189 HB3 -0.09 0.10 0.01 -0.04 1.80 1.78 1aijT1 ARG 189 HG2 -0.00 -0.17 -0.34 -0.04 1.67 1.12 1aijT1 ARG 189 HG3 -0.01 0.23 -0.06 -0.04 1.67 1.80 1aijT1 ARG 189 HD2 -0.14 0.12 -0.12 -0.04 3.22 3.04 1aijT1 ARG 189 HD3 -0.10 0.05 0.02 -0.04 3.22 3.15 1aijT1 LEU 190 H -0.26 0.26 0.11 -0.55 8.37 7.94 1aijT1 LEU 190 HA -0.24 0.26 1.00 -0.75 4.35 4.61 1aijT1 LEU 190 HB2 -0.61 0.04 0.03 -0.04 1.64 1.06 1aijT1 LEU 190 HB3 -0.75 -0.03 -0.10 -0.04 1.64 0.72 1aijT1 LEU 190 HG -0.75 0.01 -0.16 -0.04 1.64 0.70 1aijT1 LEU 190 HD13 -1.70 -0.01 -0.19 -0.04 0.93 -1.01 1aijT1 LEU 190 HD23 -1.22 0.00 -0.22 -0.04 0.89 -0.59 1aijT1 LEU 191 H 0.04 0.58 0.26 -0.55 8.37 8.70 1aijT1 LEU 191 HA 0.04 0.25 0.80 -0.75 4.35 4.69 1aijT1 LEU 191 HB2 0.07 -0.07 0.01 -0.04 1.64 1.61 1aijT1 LEU 191 HB3 0.05 0.06 -0.15 -0.04 1.64 1.56 1aijT1 LEU 191 HG 0.15 -0.06 -0.19 -0.04 1.64 1.50 1aijT1 LEU 191 HD13 -0.14 0.03 -0.08 -0.04 0.93 0.69 1aijT1 LEU 191 HD23 0.04 0.05 -0.45 -0.04 0.89 0.49 1aijT1 PRO 192 HA -0.27 0.18 0.55 -0.51 4.44 4.38 1aijT1 PRO 192 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.15 1aijT1 PRO 192 HB3 -0.13 0.05 0.05 -0.04 2.02 1.95 1aijT1 PRO 192 HG2 0.05 0.10 0.01 -0.04 2.03 2.15 1aijT1 PRO 192 HG3 0.19 0.04 -0.04 -0.04 2.03 2.18 1aijT1 PRO 192 HD2 0.03 0.10 0.10 -0.04 3.68 3.87 1aijT1 PRO 192 HD3 0.08 0.24 0.13 -0.04 3.65 4.06 1aijT1 MET 193 H -0.23 0.70 0.16 -0.55 8.47 8.55 1aijT1 MET 193 HA -0.01 0.02 0.19 -0.75 4.52 3.96 1aijT1 MET 193 HB2 -0.11 0.11 -0.03 -0.04 2.15 2.08 1aijT1 MET 193 HB3 -0.04 0.04 -0.08 -0.04 2.03 1.90 1aijT1 MET 193 HG2 0.01 -0.10 -0.53 -0.04 2.63 1.97 1aijT1 MET 193 HG3 -0.00 -0.01 -0.37 -0.04 2.56 2.14 1aijT1 MET 193 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1aijT1 GLN 194 H -0.10 0.12 -0.13 -0.55 8.47 7.81 1aijT1 GLN 194 HA -0.02 0.13 0.38 -0.75 4.36 4.09 1aijT1 GLN 194 HB2 -0.03 0.03 0.18 -0.04 2.15 2.29 1aijT1 GLN 194 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1aijT1 GLN 194 HG2 -0.05 0.05 -0.14 -0.04 2.40 2.22 1aijT1 GLN 194 HG3 -0.05 0.02 0.01 -0.04 2.39 2.32 1aijT1 GLN 194 HE21 -0.27 0.02 0.04 -0.04 6.97 6.72 1aijT1 GLN 194 HE22 -0.11 0.05 -0.03 -0.04 7.69 7.56 1aijT1 MET 195 H -0.02 0.34 -0.89 -0.55 8.47 7.36 1aijT1 MET 195 HA 0.00 0.10 0.70 -0.75 4.52 4.56 1aijT1 MET 195 HB2 -0.02 -0.12 -0.28 -0.04 2.15 1.68 1aijT1 MET 195 HB3 -0.00 0.07 -0.04 -0.04 2.03 2.01 1aijT1 MET 195 HG2 -0.01 -0.01 -0.06 -0.04 2.63 2.51 1aijT1 MET 195 HG3 -0.01 -0.09 0.05 -0.04 2.56 2.47 1aijT1 MET 195 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1aijT1 VAL 196 H 0.02 0.44 0.15 -0.55 8.24 8.30 1aijT1 VAL 196 HA 0.05 0.18 0.98 -0.75 4.13 4.59 1aijT1 VAL 196 HB 0.06 -0.07 -0.10 -0.04 2.12 1.98 1aijT1 VAL 196 HG13 0.05 0.03 -0.29 -0.04 0.97 0.72 1aijT1 VAL 196 HG23 0.04 0.01 -0.10 -0.04 0.95 0.85 1aijT1 LYS 197 H 0.09 0.47 0.16 -0.55 8.42 8.58 1aijT1 LYS 197 HA 0.04 0.19 0.94 -0.75 4.32 4.74 1aijT1 LYS 197 HB2 0.09 0.02 -0.10 -0.04 1.87 1.84 1aijT1 LYS 197 HB3 0.13 -0.12 0.22 -0.04 1.79 1.98 1aijT1 LYS 197 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 1aijT1 LYS 197 HG3 0.03 0.04 -0.13 -0.04 1.46 1.36 1aijT1 LYS 197 HD2 0.02 0.06 0.07 -0.04 1.69 1.80 1aijT1 LYS 197 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 1aijT1 LYS 197 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1aijT1 LYS 197 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1aijT1 VAL 198 H 0.04 0.19 0.05 -0.55 8.24 7.96 1aijT1 VAL 198 HA 0.05 0.07 0.79 -0.75 4.13 4.28 1aijT1 VAL 198 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 1aijT1 VAL 198 HG13 0.03 0.05 -0.09 -0.04 0.97 0.91 1aijT1 VAL 198 HG23 0.04 -0.00 0.01 -0.04 0.95 0.95 1aijT1 GLN 199 H 0.04 0.76 0.46 -0.55 8.47 9.18 1aijT1 GLN 199 HA 0.02 0.14 0.75 -0.75 4.36 4.52 1aijT1 GLN 199 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 1aijT1 GLN 199 HB3 0.02 -0.13 0.14 -0.04 2.02 2.01 1aijT1 GLN 199 HG2 0.01 0.03 -0.07 -0.04 2.40 2.32 1aijT1 GLN 199 HG3 0.04 0.10 -0.36 -0.04 2.39 2.12 1aijT1 GLN 199 HE21 -0.03 0.05 -0.06 -0.04 6.97 6.89 1aijT1 GLN 199 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 1aijT1 SER 200 H 0.01 0.14 0.14 -0.55 8.46 8.21 1aijT1 SER 200 HA 0.02 0.11 0.37 -0.75 4.49 4.23 1aijT1 SER 200 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1aijT1 SER 200 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1aijT1 ASN 201 H 0.02 -0.04 -0.22 -0.55 8.53 7.74 1aijT1 ASN 201 HA 0.02 0.24 0.85 -0.75 4.76 5.11 1aijT1 ASN 201 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1aijT1 ASN 201 HB3 0.01 -0.02 -0.10 -0.04 2.79 2.64 1aijT1 ASN 201 HD21 0.02 0.01 -0.12 -0.04 7.03 6.90 1aijT1 ASN 201 HD22 0.01 0.01 -0.07 -0.04 7.74 7.66 1aijT1 ARG 202 H 0.03 0.20 -0.05 -0.55 8.46 8.08 1aijT1 ARG 202 HA 0.03 0.22 0.60 -0.75 4.34 4.43 1aijT1 ARG 202 HB2 0.04 0.08 0.02 -0.04 1.90 2.00 1aijT1 ARG 202 HB3 0.03 0.07 -0.32 -0.04 1.80 1.54 1aijT1 ARG 202 HG2 0.04 -0.14 -0.19 -0.04 1.67 1.34 1aijT1 ARG 202 HG3 0.08 -0.02 -0.53 -0.04 1.67 1.16 1aijT1 ARG 202 HD2 0.11 -0.01 -0.17 -0.04 3.22 3.11 1aijT1 ARG 202 HD3 0.11 0.01 -0.20 -0.04 3.22 3.10 1aijT1 VAL 203 H 0.04 0.74 0.31 -0.55 8.24 8.79 1aijT1 VAL 203 HA 0.07 0.22 0.83 -0.75 4.13 4.49 1aijT1 VAL 203 HB 0.05 -0.01 0.04 -0.04 2.12 2.17 1aijT1 VAL 203 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.73 1aijT1 VAL 203 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1aijT1 HIS 204 H 0.15 0.62 0.22 -0.55 8.41 8.86 1aijT1 HIS 204 HA 0.05 0.23 0.97 -0.75 4.63 5.12 1aijT1 HIS 204 HB2 0.03 -0.01 -0.03 -0.04 3.26 3.21 1aijT1 HIS 204 HB3 0.03 -0.02 0.11 -0.04 3.20 3.28 1aijT1 HIS 204 HD2 0.03 -0.12 -0.31 -0.04 6.97 6.52 1aijT1 HIS 204 HE1 0.03 0.04 -0.18 -0.04 7.75 7.60 1aijT1 VAL 205 H -0.23 0.80 0.22 -0.55 8.24 8.47 1aijT1 VAL 205 HA 0.03 0.20 0.94 -0.75 4.13 4.55 1aijT1 VAL 205 HB 0.23 0.00 0.12 -0.04 2.12 2.42 1aijT1 VAL 205 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.82 1aijT1 VAL 205 HG23 0.16 0.01 -0.23 -0.04 0.95 0.85 1aijT1 ASN 206 H 0.08 0.25 0.01 -0.55 8.53 8.32 1aijT1 ASN 206 HA 0.07 0.07 0.40 -0.75 4.76 4.54 1aijT1 ASN 206 HB2 0.22 -0.00 0.01 -0.04 2.88 3.07 1aijT1 ASN 206 HB3 0.09 0.02 0.06 -0.04 2.79 2.92 1aijT1 ASN 206 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 1aijT1 ASN 206 HD22 0.03 0.00 -0.17 -0.04 7.74 7.56 1aijT1 ALA 207 H 0.00 0.11 -0.14 -0.55 8.40 7.83 1aijT1 ALA 207 HA -0.02 0.10 0.17 -0.75 4.34 3.84 1aijT1 ALA 207 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1aijT1 LEU 208 H -0.02 0.23 -0.42 -0.55 8.37 7.62 1aijT1 LEU 208 HA -0.03 0.18 0.92 -0.75 4.35 4.67 1aijT1 LEU 208 HB2 -0.24 -0.05 -0.10 -0.04 1.64 1.20 1aijT1 LEU 208 HB3 -0.33 -0.00 -0.17 -0.04 1.64 1.09 1aijT1 LEU 208 HG -0.12 -0.05 -0.15 -0.04 1.64 1.27 1aijT1 LEU 208 HD13 -0.16 0.05 -0.12 -0.04 0.93 0.66 1aijT1 LEU 208 HD23 -0.31 0.00 -0.16 -0.04 0.89 0.38 1aijT1 SER 209 H 0.07 0.18 0.15 -0.55 8.46 8.31 1aijT1 SER 209 HA 0.11 -0.07 0.79 -0.75 4.49 4.57 1aijT1 SER 209 HB2 0.07 -0.04 0.10 -0.04 3.95 4.04 1aijT1 SER 209 HB3 0.06 0.18 0.05 -0.04 3.93 4.18 1aijT1 SER 210 H 0.07 0.14 0.10 -0.55 8.46 8.23 1aijT1 SER 210 HA -0.08 0.08 0.29 -0.75 4.49 4.02 1aijT1 SER 210 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1aijT1 SER 210 HB3 -0.07 0.17 -0.02 -0.04 3.93 3.96 1aijT1 ASP 211 H 0.08 0.08 -0.17 -0.55 8.40 7.85 1aijT1 ASP 211 HA 0.07 0.08 0.29 -0.75 4.63 4.32 1aijT1 ASP 211 HB2 0.05 0.05 0.04 -0.04 2.71 2.82 1aijT1 ASP 211 HB3 0.05 0.02 0.08 -0.04 2.70 2.80 1aijT1 LEU 212 H 0.19 0.41 -0.38 -0.55 8.37 8.04 1aijT1 LEU 212 HA 0.15 0.13 0.61 -0.75 4.35 4.48 1aijT1 LEU 212 HB2 0.09 0.05 0.09 -0.04 1.64 1.84 1aijT1 LEU 212 HB3 0.14 0.06 0.04 -0.04 1.64 1.83 1aijT1 LEU 212 HG 0.07 -0.10 -0.08 -0.04 1.64 1.50 1aijT1 LEU 212 HD13 -0.00 -0.04 0.04 -0.04 0.93 0.90 1aijT1 LEU 212 HD23 0.07 0.02 -0.05 -0.04 0.89 0.90 1aijT1 PHE 213 H 0.44 0.47 -0.19 -0.55 8.34 8.51 1aijT1 PHE 213 HA 0.05 0.06 0.22 -0.75 4.62 4.20 1aijT1 PHE 213 HB2 0.01 0.21 0.16 -0.04 3.15 3.48 1aijT1 PHE 213 HB3 -0.01 -0.01 -0.08 -0.04 3.06 2.92 1aijT1 PHE 213 HD2 0.01 0.10 -0.15 -0.04 7.28 7.19 1aijT1 PHE 213 HE2 -0.01 -0.01 -0.35 -0.04 7.38 6.96 1aijT1 PHE 213 HZ -0.03 0.01 -0.23 -0.04 7.32 7.02 1aijT1 ALA 214 H 0.14 0.17 -0.25 -0.55 8.40 7.91 1aijT1 ALA 214 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1aijT1 ALA 214 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1aijT1 GLY 215 H 0.03 0.16 -0.51 -0.55 8.43 7.56 1aijT1 GLY 215 HA2 -0.11 0.02 0.32 -0.51 4.01 3.73 1aijT1 GLY 215 HA3 -0.02 -0.05 0.21 -0.51 4.01 3.65 1aijT1 ILE 216 H -0.26 0.33 -0.45 -0.55 8.25 7.31 1aijT1 ILE 216 HA -1.08 0.03 0.37 -0.75 4.18 2.74 1aijT1 ILE 216 HB -0.19 0.01 0.07 -0.04 1.89 1.73 1aijT1 ILE 216 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.30 1aijT1 ILE 216 HG13 -0.17 0.05 0.04 -0.04 1.21 1.08 1aijT1 ILE 216 HG23 -0.19 0.05 0.02 -0.04 0.93 0.77 1aijT1 ILE 216 HD13 -0.27 -0.02 -0.06 -0.04 0.88 0.49 1aijT1 PRO 217 HA -0.22 -0.02 0.55 -0.51 4.44 4.24 1aijT1 PRO 217 HB2 -0.23 -0.07 0.03 -0.04 2.28 1.97 1aijT1 PRO 217 HB3 -0.25 -0.00 0.10 -0.04 2.02 1.83 1aijT1 PRO 217 HG2 -0.20 0.02 -0.08 -0.04 2.03 1.73 1aijT1 PRO 217 HG3 -0.23 0.08 0.09 -0.04 2.03 1.92 1aijT1 PRO 217 HD2 -0.29 0.03 0.16 -0.04 3.68 3.53 1aijT1 PRO 217 HD3 -0.75 0.25 0.23 -0.04 3.65 3.34 1aijT1 THR 218 H -0.16 0.07 0.19 -0.55 8.28 7.83 1aijT1 THR 218 HA -0.16 0.14 0.73 -0.75 4.39 4.35 1aijT1 THR 218 HB -0.10 0.03 -0.04 -0.04 4.32 4.17 1aijT1 THR 218 HG23 -0.09 0.01 0.09 -0.04 1.22 1.19 1aijT1 ILE 219 H -0.14 0.18 0.13 -0.55 8.25 7.87 1aijT1 ILE 219 HA -0.13 0.08 0.91 -0.75 4.18 4.28 1aijT1 ILE 219 HB -0.08 0.14 0.12 -0.04 1.89 2.03 1aijT1 ILE 219 HG12 -0.17 -0.04 0.03 -0.04 1.49 1.28 1aijT1 ILE 219 HG13 -0.04 0.02 -0.20 -0.04 1.21 0.95 1aijT1 ILE 219 HG23 -0.31 -0.03 -0.10 -0.04 0.93 0.46 1aijT1 ILE 219 HD13 -0.13 0.02 -0.12 -0.04 0.88 0.61 1aijT1 LYS 220 H -0.06 0.06 0.14 -0.55 8.42 8.01 1aijT1 LYS 220 HA -0.04 0.11 0.36 -0.75 4.32 3.99 1aijT1 LYS 220 HB2 -0.03 -0.09 0.12 -0.04 1.87 1.83 1aijT1 LYS 220 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 1aijT1 LYS 220 HG2 -0.05 0.05 0.02 -0.04 1.46 1.44 1aijT1 LYS 220 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.40 1aijT1 LYS 220 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1aijT1 LYS 220 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 1aijT1 LYS 220 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 1aijT1 LYS 220 HE3 -0.02 0.06 0.02 -0.04 2.99 3.00 1aijT1 SER 221 H -0.00 0.08 0.04 -0.55 8.46 8.02 1aijT1 SER 221 HA 0.01 0.24 0.85 -0.75 4.49 4.84 1aijT1 SER 221 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 1aijT1 SER 221 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 1aijT1 PRO 222 HA 0.14 0.13 0.51 -0.51 4.44 4.71 1aijT1 PRO 222 HB2 0.06 0.01 0.02 -0.04 2.28 2.34 1aijT1 PRO 222 HB3 0.05 0.07 0.07 -0.04 2.02 2.16 1aijT1 PRO 222 HG2 0.02 -0.00 0.00 -0.04 2.03 2.01 1aijT1 PRO 222 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1aijT1 PRO 222 HD2 0.01 0.06 0.26 -0.04 3.68 3.98 1aijT1 PRO 222 HD3 0.01 0.27 0.10 -0.04 3.65 3.99 1aijT1 THR 223 H 0.06 0.02 -0.37 -0.55 8.28 7.44 1aijT1 THR 223 HA -0.14 0.20 0.90 -0.75 4.39 4.60 1aijT1 THR 223 HB -0.09 0.02 0.06 -0.04 4.32 4.27 1aijT1 THR 223 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.05 1aijT1 GLU 224 H 0.21 0.36 -0.12 -0.55 8.60 8.51 1aijT1 GLU 224 HA 0.24 0.19 0.66 -0.75 4.29 4.63 1aijT1 GLU 224 HB2 0.07 0.01 0.05 -0.04 2.09 2.18 1aijT1 GLU 224 HB3 0.02 0.09 -0.21 -0.04 1.99 1.85 1aijT1 GLU 224 HG2 0.04 -0.10 -0.10 -0.04 2.34 2.13 1aijT1 GLU 224 HG3 0.05 -0.04 -0.29 -0.04 2.34 2.02 1aijT1 VAL 225 H 0.22 0.28 0.14 -0.55 8.24 8.33 1aijT1 VAL 225 HA -0.06 0.11 0.81 -0.75 4.13 4.23 1aijT1 VAL 225 HB -0.36 0.04 -0.21 -0.04 2.12 1.54 1aijT1 VAL 225 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.93 1aijT1 VAL 225 HG23 -0.33 0.05 -0.09 -0.04 0.95 0.53 1aijT1 THR 226 H -0.06 0.10 0.11 -0.55 8.28 7.88 1aijT1 THR 226 HA 0.00 0.20 0.49 -0.75 4.39 4.34 1aijT1 THR 226 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 1aijT1 THR 226 HG23 -0.02 0.04 -0.26 -0.04 1.22 0.94 1aijT1 LEU 227 H 0.01 0.68 0.32 -0.55 8.37 8.83 1aijT1 LEU 227 HA 0.03 0.03 0.42 -0.75 4.35 4.07 1aijT1 LEU 227 HB2 0.02 0.22 0.22 -0.04 1.64 2.06 1aijT1 LEU 227 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1aijT1 LEU 227 HG 0.02 0.04 0.07 -0.04 1.64 1.73 1aijT1 LEU 227 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1aijT1 LEU 227 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 1aijT1 LEU 228 H -0.01 0.35 -0.13 -0.55 8.37 8.03 1aijT1 LEU 228 HA -0.00 0.07 0.38 -0.75 4.35 4.04 1aijT1 LEU 228 HB2 -0.02 0.17 -0.26 -0.04 1.64 1.49 1aijT1 LEU 228 HB3 -0.08 -0.11 0.01 -0.04 1.64 1.41 1aijT1 LEU 228 HG -0.00 0.21 0.03 -0.04 1.64 1.83 1aijT1 LEU 228 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1aijT1 LEU 228 HD23 -0.09 -0.06 0.09 -0.04 0.89 0.79 1aijT1 GLU 229 H -0.09 -0.01 -0.24 -0.55 8.60 7.72 1aijT1 GLU 229 HA -0.20 0.12 0.35 -0.75 4.29 3.80 1aijT1 GLU 229 HB2 -0.13 -0.11 0.18 -0.04 2.09 1.99 1aijT1 GLU 229 HB3 -0.20 0.09 -0.01 -0.04 1.99 1.83 1aijT1 GLU 229 HG2 -0.16 0.21 0.09 -0.04 2.34 2.43 1aijT1 GLU 229 HG3 -0.13 -0.06 0.07 -0.04 2.34 2.18 1aijT1 GLU 230 H -0.06 0.55 -0.23 -0.55 8.60 8.31 1aijT1 GLU 230 HA -0.05 -0.01 0.28 -0.75 4.29 3.76 1aijT1 GLU 230 HB2 0.05 0.18 0.16 -0.04 2.09 2.44 1aijT1 GLU 230 HB3 0.15 -0.03 -0.03 -0.04 1.99 2.04 1aijT1 GLU 230 HG2 0.10 -0.05 -0.07 -0.04 2.34 2.28 1aijT1 GLU 230 HG3 0.01 0.12 -0.14 -0.04 2.34 2.29 1aijT1 ASP 231 H 0.01 0.54 -0.08 -0.55 8.40 8.32 1aijT1 ASP 231 HA 0.08 0.00 0.43 -0.75 4.63 4.38 1aijT1 ASP 231 HB2 0.07 0.11 0.24 -0.04 2.71 3.09 1aijT1 ASP 231 HB3 0.17 0.01 0.12 -0.04 2.70 2.96 1aijT1 LYS 232 H -0.15 0.52 -0.07 -0.55 8.42 8.17 1aijT1 LYS 232 HA -0.14 0.06 0.44 -0.75 4.32 3.92 1aijT1 LYS 232 HB2 -0.31 0.05 0.20 -0.04 1.87 1.77 1aijT1 LYS 232 HB3 -0.39 0.01 0.08 -0.04 1.79 1.44 1aijT1 LYS 232 HG2 -1.84 0.02 0.01 -0.04 1.46 -0.39 1aijT1 LYS 232 HG3 -0.71 0.08 0.05 -0.04 1.46 0.84 1aijT1 LYS 232 HD2 -0.48 -0.07 -0.05 -0.04 1.69 1.06 1aijT1 LYS 232 HD3 -0.64 0.03 0.01 -0.04 1.68 1.04 1aijT1 LYS 232 HE2 -1.89 0.05 -0.04 -0.04 2.99 1.07 1aijT1 LYS 232 HE3 -0.95 -0.04 -0.06 -0.04 2.99 1.89 1aijT1 ILE 233 H -0.10 0.61 -0.04 -0.55 8.25 8.17 1aijT1 ILE 233 HA -0.07 0.03 0.39 -0.75 4.18 3.78 1aijT1 ILE 233 HB -0.06 0.01 0.17 -0.04 1.89 1.96 1aijT1 ILE 233 HG12 -0.21 0.16 0.05 -0.04 1.49 1.45 1aijT1 ILE 233 HG13 -0.20 0.15 0.05 -0.04 1.21 1.17 1aijT1 ILE 233 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.70 1aijT1 ILE 233 HD13 -0.38 -0.07 -0.15 -0.04 0.88 0.24 1aijT1 CYS 234 H 0.06 0.71 0.01 -0.55 8.50 8.73 1aijT1 CYS 234 HA 0.07 -0.07 0.35 -0.75 4.58 4.18 1aijT1 CYS 234 HB2 0.08 0.11 0.16 -0.04 2.97 3.27 1aijT1 CYS 234 HB3 0.05 -0.05 0.03 -0.04 2.97 2.95 1aijT1 GLY 235 H 0.11 0.60 -0.17 -0.55 8.43 8.42 1aijT1 GLY 235 HA2 0.09 -0.00 0.38 -0.51 4.01 3.96 1aijT1 GLY 235 HA3 0.18 0.24 0.14 -0.51 4.01 4.06 1aijT1 TYR 236 H 0.20 0.65 -0.04 -0.55 8.29 8.55 1aijT1 TYR 236 HA 0.06 -0.02 0.39 -0.75 4.56 4.23 1aijT1 TYR 236 HB2 -0.00 0.11 0.18 -0.04 3.06 3.31 1aijT1 TYR 236 HB3 -0.04 0.07 0.24 -0.04 2.98 3.21 1aijT1 TYR 236 HD2 -0.04 0.08 -0.14 -0.04 7.15 7.01 1aijT1 TYR 236 HE2 -0.06 -0.07 -0.19 -0.04 6.85 6.49 1aijT1 VAL 237 H 0.14 0.66 -0.02 -0.55 8.24 8.47 1aijT1 VAL 237 HA -0.02 -0.06 0.30 -0.75 4.13 3.60 1aijT1 VAL 237 HB 0.03 0.09 0.15 -0.04 2.12 2.35 1aijT1 VAL 237 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.78 1aijT1 VAL 237 HG23 0.03 0.06 0.06 -0.04 0.95 1.05 1aijT1 ALA 238 H 0.01 0.67 -0.04 -0.55 8.40 8.50 1aijT1 ALA 238 HA -0.03 -0.07 0.40 -0.75 4.34 3.90 1aijT1 ALA 238 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1aijT1 GLY 239 H -0.02 0.69 -0.19 -0.55 8.43 8.36 1aijT1 GLY 239 HA2 -0.06 -0.14 0.10 -0.51 4.01 3.39 1aijT1 GLY 239 HA3 0.02 0.07 0.15 -0.51 4.01 3.73 1aijT1 GLY 240 H -0.11 0.52 -0.49 -0.55 8.43 7.80 1aijT1 GLY 240 HA2 -0.07 -0.16 0.44 -0.51 4.01 3.71 1aijT1 GLY 240 HA3 -0.10 0.25 0.34 -0.51 4.01 4.00 1aijT1 LEU 241 H -0.08 0.63 -0.16 -0.55 8.37 8.21 1aijT1 LEU 241 HA -0.05 0.05 0.33 -0.75 4.35 3.93 1aijT1 LEU 241 HB2 -0.08 0.08 0.18 -0.04 1.64 1.78 1aijT1 LEU 241 HB3 -0.06 -0.06 0.05 -0.04 1.64 1.53 1aijT1 LEU 241 HG -0.04 0.07 0.13 -0.04 1.64 1.76 1aijT1 LEU 241 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.91 1aijT1 LEU 241 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1aijT1 MET 242 H -0.23 0.19 -0.09 -0.55 8.47 7.80 1aijT1 MET 242 HA -0.17 0.10 0.69 -0.75 4.52 4.39 1aijT1 MET 242 HB2 -0.35 -0.02 0.15 -0.04 2.15 1.89 1aijT1 MET 242 HB3 -0.95 0.02 0.23 -0.04 2.03 1.28 1aijT1 MET 242 HG2 -0.40 0.01 -0.08 -0.04 2.63 2.12 1aijT1 MET 242 HG3 -0.22 -0.01 0.08 -0.04 2.56 2.37 1aijT1 MET 242 HE3 -0.13 -0.00 0.05 -0.04 2.10 1.98 1aijT1 TYR 243 H -0.30 0.53 0.13 -0.55 8.29 8.10 1aijT1 TYR 243 HA -0.03 0.08 0.32 -0.75 4.56 4.18 1aijT1 TYR 243 HB2 -0.09 0.13 0.06 -0.04 3.06 3.13 1aijT1 TYR 243 HB3 -0.05 -0.08 0.09 -0.04 2.98 2.90 1aijT1 TYR 243 HD2 -0.05 0.06 -0.00 -0.04 7.15 7.12 1aijT1 TYR 243 HE2 -0.02 0.04 0.04 -0.04 6.85 6.86 1aijT1 ALA 244 H 0.01 0.63 -0.02 -0.55 8.40 8.48 1aijT1 ALA 244 HA 0.04 0.05 0.80 -0.75 4.34 4.47 1aijT1 ALA 244 HB3 0.00 0.04 0.16 -0.04 1.41 1.56 1aijT1 ALA 245 H 0.00 0.32 -0.45 -0.55 8.40 7.72 1aijT1 ALA 245 HA 0.00 0.00 0.28 -0.75 4.34 3.87 1aijT1 ALA 245 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 1aijT1 PRO 246 HA 0.02 0.06 0.53 -0.51 4.44 4.53 1aijT1 PRO 246 HB2 0.03 0.01 -0.03 -0.04 2.28 2.24 1aijT1 PRO 246 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1aijT1 PRO 246 HG2 0.04 0.03 0.04 -0.04 2.03 2.09 1aijT1 PRO 246 HG3 0.03 0.00 0.03 -0.04 2.03 2.05 1aijT1 PRO 246 HD2 0.04 0.22 -0.19 -0.04 3.68 3.71 1aijT1 PRO 246 HD3 0.03 0.14 0.03 -0.04 3.65 3.81 1aijT1 LYS 247 H 0.03 0.61 -0.28 -0.55 8.42 8.22 1aijT1 LYS 247 HA 0.03 0.14 0.80 -0.75 4.32 4.53 1aijT1 LYS 247 HB2 0.03 0.10 0.07 -0.04 1.87 2.03 1aijT1 LYS 247 HB3 0.03 -0.16 0.14 -0.04 1.79 1.76 1aijT1 LYS 247 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 1aijT1 LYS 247 HG3 0.03 0.01 -0.25 -0.04 1.46 1.21 1aijT1 LYS 247 HD2 0.03 0.11 0.03 -0.04 1.69 1.83 1aijT1 LYS 247 HD3 0.04 -0.16 0.02 -0.04 1.68 1.54 1aijT1 LYS 247 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1aijT1 LYS 247 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 1aijT1 ARG 248 H 0.02 0.46 -0.23 -0.55 8.46 8.17 1aijT1 ARG 248 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 1aijT1 ARG 248 HB2 0.02 0.02 -0.03 -0.04 1.90 1.87 1aijT1 ARG 248 HB3 0.02 0.08 0.17 -0.04 1.80 2.03 1aijT1 ARG 248 HG2 0.03 -0.10 -0.10 -0.04 1.67 1.45 1aijT1 ARG 248 HG3 0.05 0.15 -0.09 -0.04 1.67 1.73 1aijT1 ARG 248 HD2 0.05 -0.11 -0.03 -0.04 3.22 3.09 1aijT1 ARG 248 HD3 0.04 0.11 -0.01 -0.04 3.22 3.32 1aijT1 LYS 249 H 0.05 0.49 0.22 -0.55 8.42 8.62 1aijT1 LYS 249 HA 0.02 0.02 0.60 -0.75 4.32 4.21 1aijT1 LYS 249 HB2 0.05 0.12 0.11 -0.04 1.87 2.10 1aijT1 LYS 249 HB3 0.03 -0.12 0.04 -0.04 1.79 1.69 1aijT1 LYS 249 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1aijT1 LYS 249 HG3 0.03 0.07 0.06 -0.04 1.46 1.58 1aijT1 LYS 249 HD2 0.03 0.06 -0.17 -0.04 1.69 1.57 1aijT1 LYS 249 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1aijT1 LYS 249 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1aijT1 LYS 249 HE3 0.02 0.03 0.06 -0.04 2.99 3.07 1aijT1 SER 250 H 0.02 0.06 0.16 -0.55 8.46 8.15 1aijT1 SER 250 HA 0.01 0.20 0.41 -0.75 4.49 4.36 1aijT1 SER 250 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 1aijT1 SER 250 HB3 0.01 0.16 0.14 -0.04 3.93 4.19 1aijT1 VAL 251 H 0.00 0.19 0.16 -0.55 8.24 8.04 1aijT1 VAL 251 HA -0.01 0.14 0.35 -0.75 4.13 3.85 1aijT1 VAL 251 HB -0.01 0.04 0.02 -0.04 2.12 2.12 1aijT1 VAL 251 HG13 -0.01 0.03 0.06 -0.04 0.97 1.01 1aijT1 VAL 251 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.98 1aijT1 VAL 252 H 0.00 0.07 -0.18 -0.55 8.24 7.58 1aijT1 VAL 252 HA -0.00 0.12 0.36 -0.75 4.13 3.85 1aijT1 VAL 252 HB -0.00 -0.00 0.05 -0.04 2.12 2.13 1aijT1 VAL 252 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 1aijT1 VAL 252 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89 1aijT1 ALA 253 H 0.01 0.06 -0.34 -0.55 8.40 7.59 1aijT1 ALA 253 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1aijT1 ALA 253 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1aijT1 ALA 254 H 0.00 0.43 -0.23 -0.55 8.40 8.06 1aijT1 ALA 254 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1aijT1 ALA 254 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1aijT1 MET 255 H -0.01 0.40 -0.22 -0.55 8.47 8.09 1aijT1 MET 255 HA -0.01 0.12 0.67 -0.75 4.52 4.55 1aijT1 MET 255 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.21 1aijT1 MET 255 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.99 1aijT1 MET 255 HG2 -0.01 0.05 0.02 -0.04 2.63 2.66 1aijT1 MET 255 HG3 -0.00 0.18 -0.12 -0.04 2.56 2.58 1aijT1 MET 255 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 1aijT1 LEU 256 H 0.00 0.27 -0.79 -0.55 8.37 7.30 1aijT1 LEU 256 HA 0.00 0.13 0.61 -0.75 4.35 4.34 1aijT1 LEU 256 HB2 0.00 0.11 -0.15 -0.04 1.64 1.56 1aijT1 LEU 256 HB3 0.00 0.13 0.06 -0.04 1.64 1.79 1aijT1 LEU 256 HG 0.00 -0.03 0.03 -0.04 1.64 1.61 1aijT1 LEU 256 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1aijT1 LEU 256 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82