============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 11 1.040 -12.442 4.852 -8.061 -99.200 -91.000 TRP6 11 1.020 -12.001 5.041 -5.763 -99.200 -91.000 PHE 23 1.000 -9.095 6.449 2.810 -99.200 -91.000 HIS 36 0.900 11.950 4.590 -7.967 -99.200 -91.000 HIS 39 0.900 0.799 9.373 -0.649 -99.200 -91.000 PHE 41 1.000 -3.959 6.585 0.656 -99.200 -91.000 PHE 43 1.000 -8.312 1.449 -1.284 -99.200 -91.000 HIS 54 0.900 12.011 13.512 -10.146 -99.200 -91.000 TYR 67 0.840 1.899 9.919 -5.619 -99.200 -91.000 PHE 73 1.000 -7.314 -9.089 -5.927 -99.200 -91.000 PHE 74 1.000 -1.060 -6.424 0.632 -99.200 -91.000 TYR 89 0.840 20.235 -3.381 5.473 -99.200 -91.000 HIS 91 0.900 13.557 5.349 6.443 -99.200 -91.000 PHE 93 1.000 8.673 -1.814 7.399 -99.200 -91.000 PHE 105 1.000 4.946 -1.498 1.703 -99.200 -91.000 TRP 116 1.040 3.460 2.200 7.325 -99.200 -91.000 TRP6 116 1.020 5.364 2.888 6.136 -99.200 -91.000 TYR 125 0.840 -4.729 -11.377 13.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aweA17 MET 22 H 0.13 -0.05 -0.06 -0.55 8.47 7.95 1aweA17 MET 22 HA -0.17 0.05 0.19 -0.75 4.52 3.84 1aweA17 MET 22 HB3 0.26 -0.10 0.15 -0.04 2.03 2.30 1aweA17 MET 22 HG3 -0.14 0.03 -0.19 -0.04 2.56 2.22 1aweA17 MET 22 HE3 -0.14 -0.00 0.00 -0.04 2.10 1.92 1aweA17 MET 22 HB2 -0.00 0.09 0.09 -0.04 2.15 2.28 1aweA17 MET 22 HG2 -0.01 -0.07 0.03 -0.04 2.63 2.54 1aweA17 ASN 23 H 0.05 0.21 0.11 -0.55 8.53 8.36 1aweA17 ASN 23 HA -0.07 0.19 0.49 -0.75 4.76 4.61 1aweA17 ASN 23 HB3 -0.02 0.09 0.11 -0.04 2.79 2.93 1aweA17 ASN 23 HD21 0.02 0.05 0.09 -0.04 7.03 7.16 1aweA17 ASN 23 HD22 0.04 0.07 0.07 -0.04 7.74 7.88 1aweA17 ASN 23 HB2 -0.01 0.11 -0.00 -0.04 2.88 2.94 1aweA17 GLU 24 H 0.04 0.11 0.02 -0.55 8.60 8.23 1aweA17 GLU 24 HA 0.05 0.21 0.36 -0.75 4.29 4.15 1aweA17 GLU 24 HB3 0.10 0.02 0.07 -0.04 1.99 2.14 1aweA17 GLU 24 HG3 0.08 0.07 -0.33 -0.04 2.34 2.11 1aweA17 GLU 24 HB2 0.22 0.09 0.07 -0.04 2.09 2.43 1aweA17 GLU 24 HG2 0.06 -0.21 -0.06 -0.04 2.34 2.09 1aweA17 ILE 25 H -0.02 -0.14 -1.24 -0.55 8.25 6.29 1aweA17 ILE 25 HA 0.08 0.23 0.71 -0.75 4.18 4.45 1aweA17 ILE 25 HB -0.12 -0.05 -0.10 -0.04 1.89 1.58 1aweA17 ILE 25 HG13 -1.43 -0.05 -0.28 -0.04 1.21 -0.59 1aweA17 ILE 25 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.02 1aweA17 ILE 25 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.52 1aweA17 ILE 25 HG12 -0.15 0.04 -0.09 -0.04 1.49 1.25 1aweA17 GLN 26 H -0.07 0.38 -0.06 -0.55 8.47 8.17 1aweA17 GLN 26 HA -0.10 -0.01 0.47 -0.75 4.36 3.96 1aweA17 GLN 26 HB3 -0.18 -0.03 0.01 -0.04 2.02 1.78 1aweA17 GLN 26 HG3 -0.39 -0.09 -0.04 -0.04 2.39 1.82 1aweA17 GLN 26 HE21 -1.69 -0.04 0.02 -0.04 6.97 5.22 1aweA17 GLN 26 HE22 -0.84 0.04 0.01 -0.04 7.69 6.86 1aweA17 GLN 26 HB2 -0.15 0.03 0.30 -0.04 2.15 2.29 1aweA17 GLN 26 HG2 -0.60 -0.10 0.07 -0.04 2.40 1.73 1aweA17 LYS 27 H -0.03 0.35 -0.33 -0.55 8.42 7.85 1aweA17 LYS 27 HA -0.04 0.06 0.59 -0.75 4.32 4.17 1aweA17 LYS 27 HB3 -0.05 -0.20 0.11 -0.04 1.79 1.60 1aweA17 LYS 27 HG3 -0.04 0.01 -0.19 -0.04 1.46 1.20 1aweA17 LYS 27 HD3 -0.06 -0.06 -0.18 -0.04 1.68 1.34 1aweA17 LYS 27 HE3 -0.10 -0.03 -0.11 -0.04 2.99 2.71 1aweA17 LYS 27 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1aweA17 LYS 27 HG2 -0.05 0.11 -0.01 -0.04 1.46 1.47 1aweA17 LYS 27 HD2 -0.05 0.13 -0.15 -0.04 1.69 1.58 1aweA17 LYS 27 HE2 -0.10 0.07 -0.25 -0.04 2.99 2.67 1aweA17 ASN 28 H 0.02 0.13 -0.51 -0.55 8.53 7.63 1aweA17 ASN 28 HA -0.11 -0.03 0.48 -0.75 4.76 4.34 1aweA17 ASN 28 HB3 0.21 -0.09 -0.15 -0.04 2.79 2.72 1aweA17 ASN 28 HD21 0.19 0.05 -0.01 -0.04 7.03 7.22 1aweA17 ASN 28 HD22 -0.76 -0.08 -0.01 -0.04 7.74 6.85 1aweA17 ASN 28 HB2 0.05 0.07 -0.47 -0.04 2.88 2.49 1aweA17 ILE 29 H 0.12 0.45 0.03 -0.55 8.25 8.31 1aweA17 ILE 29 HA 0.17 -0.10 0.27 -0.75 4.18 3.77 1aweA17 ILE 29 HB 0.22 -0.47 0.28 -0.04 1.89 1.88 1aweA17 ILE 29 HG13 0.12 0.10 0.17 -0.04 1.21 1.56 1aweA17 ILE 29 HG23 0.31 0.00 0.07 -0.04 0.93 1.27 1aweA17 ILE 29 HD13 0.12 -0.08 -0.28 -0.04 0.88 0.60 1aweA17 ILE 29 HG12 0.30 -0.04 0.06 -0.04 1.49 1.77 1aweA17 ASP 30 H 0.14 -0.23 0.21 -0.55 8.40 7.97 1aweA17 ASP 30 HA 0.07 0.46 1.03 -0.75 4.63 5.44 1aweA17 ASP 30 HB3 0.07 -0.24 0.24 -0.04 2.70 2.72 1aweA17 ASP 30 HB2 0.06 0.26 0.19 -0.04 2.71 3.18 1aweA17 GLY 31 H 0.08 0.03 0.21 -0.55 8.43 8.20 1aweA17 GLY 31 HA2 0.09 0.29 0.84 -0.51 4.01 4.73 1aweA17 GLY 31 HA3 0.07 0.02 0.28 -0.51 4.01 3.88 1aweA17 TRP 32 H 0.21 -0.22 0.01 -0.55 7.97 7.42 1aweA17 TRP 32 HA 0.00 -0.12 0.39 -0.75 4.62 4.14 1aweA17 TRP 32 HB3 -0.02 0.06 -0.17 -0.04 3.23 3.06 1aweA17 TRP 32 HD1 -0.04 -0.01 0.13 -0.04 7.22 7.25 1aweA17 TRP 32 HE1 -0.07 0.46 0.18 -0.04 10.20 10.73 1aweA17 TRP 32 HE3 -0.06 -0.04 -0.02 -0.04 7.59 7.42 1aweA17 TRP 32 HZ2 -0.17 -0.29 0.08 -0.04 7.44 7.02 1aweA17 TRP 32 HZ3 -0.29 -0.04 -0.02 -0.04 7.13 6.74 1aweA17 TRP 32 HH2 -0.37 -0.05 0.04 -0.04 7.19 6.76 1aweA17 TRP 32 HB2 -0.02 -0.06 0.06 -0.04 3.23 3.16 1aweA17 GLU 33 H -0.17 -0.11 -0.04 -0.55 8.60 7.74 1aweA17 GLU 33 HA -0.08 0.09 0.28 -0.75 4.29 3.82 1aweA17 GLU 33 HB3 -0.13 -0.01 0.02 -0.04 1.99 1.83 1aweA17 GLU 33 HG3 -0.09 -0.04 -0.05 -0.04 2.34 2.11 1aweA17 GLU 33 HB2 -0.24 -0.04 -0.03 -0.04 2.09 1.74 1aweA17 GLU 33 HG2 -0.05 -0.02 -0.06 -0.04 2.34 2.16 1aweA17 GLY 34 H -0.09 0.03 0.09 -0.55 8.43 7.92 1aweA17 GLY 34 HA2 -0.05 -0.06 0.36 -0.51 4.01 3.75 1aweA17 GLY 34 HA3 -0.16 -0.00 0.22 -0.51 4.01 3.55 1aweA17 LYS 35 H 0.03 0.04 0.06 -0.55 8.42 8.00 1aweA17 LYS 35 HA 0.19 0.19 0.47 -0.75 4.32 4.41 1aweA17 LYS 35 HB3 0.07 0.04 0.07 -0.04 1.79 1.93 1aweA17 LYS 35 HG3 0.07 0.08 0.01 -0.04 1.46 1.59 1aweA17 LYS 35 HD3 0.03 -0.02 0.08 -0.04 1.68 1.72 1aweA17 LYS 35 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 1aweA17 LYS 35 HB2 0.05 -0.07 0.20 -0.04 1.87 2.02 1aweA17 LYS 35 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 1aweA17 LYS 35 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1aweA17 LYS 35 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1aweA17 ASP 36 H 0.07 0.15 0.06 -0.55 8.40 8.13 1aweA17 ASP 36 HA 0.21 0.24 1.01 -0.75 4.63 5.34 1aweA17 ASP 36 HB3 0.04 0.02 0.15 -0.04 2.70 2.87 1aweA17 ASP 36 HB2 0.05 0.09 -0.00 -0.04 2.71 2.82 1aweA17 ILE 37 H 0.18 0.15 0.10 -0.55 8.25 8.13 1aweA17 ILE 37 HA -0.03 0.22 0.89 -0.75 4.18 4.51 1aweA17 ILE 37 HB -0.27 0.07 -0.10 -0.04 1.89 1.55 1aweA17 ILE 37 HG13 -0.07 0.06 -0.45 -0.04 1.21 0.71 1aweA17 ILE 37 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1aweA17 ILE 37 HD13 -0.17 0.05 -0.53 -0.04 0.88 0.19 1aweA17 ILE 37 HG12 -0.20 0.02 -0.21 -0.04 1.49 1.06 1aweA17 GLY 38 H 0.14 0.02 0.14 -0.55 8.43 8.18 1aweA17 GLY 38 HA2 -0.08 0.28 0.48 -0.51 4.01 4.18 1aweA17 GLY 38 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 1aweA17 GLN 39 H 0.01 -0.16 -0.75 -0.55 8.47 7.03 1aweA17 GLN 39 HA 0.00 0.26 0.82 -0.75 4.36 4.68 1aweA17 GLN 39 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1aweA17 GLN 39 HG3 0.01 -0.07 -0.12 -0.04 2.39 2.16 1aweA17 GLN 39 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1aweA17 GLN 39 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1aweA17 GLN 39 HB2 0.01 -0.05 -0.09 -0.04 2.15 1.97 1aweA17 GLN 39 HG2 0.00 0.08 -0.16 -0.04 2.40 2.29 1aweA17 CYS 40 H -0.01 -0.06 -0.20 -0.55 8.50 7.68 1aweA17 CYS 40 HA -0.00 0.18 0.69 -0.75 4.58 4.70 1aweA17 CYS 40 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 1aweA17 CYS 40 HB2 -0.00 0.01 0.12 -0.04 2.97 3.06 1aweA17 CYS 41 H -0.03 0.50 -0.14 -0.55 8.50 8.29 1aweA17 CYS 41 HA -0.01 0.08 0.17 -0.75 4.58 4.07 1aweA17 CYS 41 HB3 -0.04 -0.19 -0.01 -0.04 2.97 2.69 1aweA17 CYS 41 HB2 -0.02 0.21 -0.39 -0.04 2.97 2.73 1aweA17 ASN 42 H -0.04 0.08 0.05 -0.55 8.53 8.07 1aweA17 ASN 42 HA -0.10 -0.25 0.38 -0.75 4.76 4.03 1aweA17 ASN 42 HB3 -0.31 0.10 0.27 -0.04 2.79 2.80 1aweA17 ASN 42 HD21 -0.48 0.00 -0.15 -0.04 7.03 6.37 1aweA17 ASN 42 HD22 -1.05 0.07 -0.03 -0.04 7.74 6.69 1aweA17 ASN 42 HB2 -0.26 0.03 -0.70 -0.04 2.88 1.90 1aweA17 GLU 43 H 0.01 0.04 -0.19 -0.55 8.60 7.91 1aweA17 GLU 43 HA 0.04 0.22 0.35 -0.75 4.29 4.15 1aweA17 GLU 43 HB3 0.07 0.03 0.10 -0.04 1.99 2.15 1aweA17 GLU 43 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1aweA17 GLU 43 HB2 0.04 -0.05 0.00 -0.04 2.09 2.04 1aweA17 GLU 43 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 1aweA17 PHE 44 H -0.05 0.74 -0.45 -0.55 8.34 8.03 1aweA17 PHE 44 HA 0.20 -0.05 0.24 -0.75 4.62 4.26 1aweA17 PHE 44 HB3 0.08 0.07 0.03 -0.04 3.06 3.20 1aweA17 PHE 44 HD2 0.12 0.04 -0.11 -0.04 7.28 7.29 1aweA17 PHE 44 HE2 -0.08 -0.06 -0.02 -0.04 7.38 7.17 1aweA17 PHE 44 HZ -0.35 -0.23 -0.07 -0.04 7.32 6.63 1aweA17 PHE 44 HB2 0.04 -0.00 -0.19 -0.04 3.15 2.96 1aweA17 ILE 45 H 0.30 0.14 0.01 -0.55 8.25 8.15 1aweA17 ILE 45 HA 0.15 0.20 0.47 -0.75 4.18 4.24 1aweA17 ILE 45 HB 0.14 0.06 -0.30 -0.04 1.89 1.75 1aweA17 ILE 45 HG13 0.11 -0.08 -0.85 -0.04 1.21 0.35 1aweA17 ILE 45 HG23 0.09 0.01 -0.23 -0.04 0.93 0.75 1aweA17 ILE 45 HD13 0.08 0.04 -0.13 -0.04 0.88 0.84 1aweA17 ILE 45 HG12 0.13 -0.06 -0.31 -0.04 1.49 1.20 1aweA17 MET 46 H 0.16 0.28 0.07 -0.55 8.47 8.44 1aweA17 MET 46 HA 0.10 0.26 0.93 -0.75 4.52 5.05 1aweA17 MET 46 HB3 0.06 0.05 -0.13 -0.04 2.03 1.97 1aweA17 MET 46 HG3 0.00 -0.13 0.26 -0.04 2.56 2.65 1aweA17 MET 46 HE3 -0.23 0.02 -0.06 -0.04 2.10 1.79 1aweA17 MET 46 HB2 0.04 0.04 -0.08 -0.04 2.15 2.10 1aweA17 MET 46 HG2 -0.01 0.03 -0.03 -0.04 2.63 2.58 1aweA17 GLU 47 H 0.08 0.25 0.03 -0.55 8.60 8.42 1aweA17 GLU 47 HA 0.22 0.21 1.03 -0.75 4.29 5.00 1aweA17 GLU 47 HB3 0.26 -0.01 -0.06 -0.04 1.99 2.15 1aweA17 GLU 47 HG3 -0.09 0.01 0.02 -0.04 2.34 2.23 1aweA17 GLU 47 HB2 0.26 0.01 -0.03 -0.04 2.09 2.29 1aweA17 GLU 47 HG2 0.01 -0.03 0.18 -0.04 2.34 2.46 1aweA17 GLY 48 H -0.55 0.63 0.21 -0.55 8.43 8.17 1aweA17 GLY 48 HA2 -0.18 0.07 0.48 -0.51 4.01 3.88 1aweA17 GLY 48 HA3 -0.13 -0.01 0.24 -0.51 4.01 3.59 1aweA17 THR 49 H -0.13 0.19 0.17 -0.55 8.28 7.95 1aweA17 THR 49 HA -0.51 -0.03 1.20 -0.75 4.39 4.30 1aweA17 THR 49 HB -0.55 0.04 0.00 -0.04 4.32 3.77 1aweA17 THR 49 HG23 -0.06 -0.00 0.06 -0.04 1.22 1.17 1aweA17 LEU 50 H -0.54 0.42 0.34 -0.55 8.37 8.04 1aweA17 LEU 50 HA -0.44 0.24 0.99 -0.75 4.35 4.38 1aweA17 LEU 50 HB3 -0.77 -0.12 0.01 -0.04 1.64 0.72 1aweA17 LEU 50 HG -5.53 0.04 -0.28 -0.04 1.64 -4.17 1aweA17 LEU 50 HD13 -1.49 -0.01 -0.23 -0.04 0.93 -0.84 1aweA17 LEU 50 HD23 -1.80 -0.01 -0.13 -0.04 0.89 -1.10 1aweA17 LEU 50 HB2 -1.13 0.06 0.02 -0.04 1.64 0.55 1aweA17 THR 51 H 0.10 0.30 0.35 -0.55 8.28 8.48 1aweA17 THR 51 HA 0.03 0.12 1.03 -0.75 4.39 4.82 1aweA17 THR 51 HB 0.06 0.16 0.28 -0.04 4.32 4.78 1aweA17 THR 51 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.04 1aweA17 ARG 52 H 0.04 0.46 0.25 -0.55 8.46 8.66 1aweA17 ARG 52 HA -0.01 0.11 0.58 -0.75 4.34 4.26 1aweA17 ARG 52 HB3 0.05 -0.03 0.14 -0.04 1.80 1.91 1aweA17 ARG 52 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.50 1aweA17 ARG 52 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.07 1aweA17 ARG 52 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.83 1aweA17 ARG 52 HG2 -0.10 -0.09 0.00 -0.04 1.67 1.44 1aweA17 ARG 52 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1aweA17 VAL 53 H -0.03 0.75 0.39 -0.55 8.24 8.80 1aweA17 VAL 53 HA -0.02 -0.09 0.40 -0.75 4.13 3.66 1aweA17 VAL 53 HB -0.06 0.19 0.03 -0.04 2.12 2.24 1aweA17 VAL 53 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 1aweA17 VAL 53 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1aweA17 GLY 54 H -0.03 0.11 0.15 -0.55 8.43 8.11 1aweA17 GLY 54 HA2 -0.03 0.02 0.37 -0.51 4.01 3.87 1aweA17 GLY 54 HA3 -0.04 0.18 0.52 -0.51 4.01 4.16 1aweA17 ALA 55 H -0.08 0.08 -0.63 -0.55 8.40 7.22 1aweA17 ALA 55 HA -0.13 0.15 0.62 -0.75 4.34 4.23 1aweA17 ALA 55 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.32 1aweA17 LYS 56 H -0.11 -0.16 0.02 -0.55 8.42 7.61 1aweA17 LYS 56 HA -0.08 -0.07 0.31 -0.75 4.32 3.73 1aweA17 LYS 56 HB3 -0.20 0.13 0.06 -0.04 1.79 1.74 1aweA17 LYS 56 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 1aweA17 LYS 56 HD3 -0.06 0.04 0.00 -0.04 1.68 1.62 1aweA17 LYS 56 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1aweA17 LYS 56 HB2 -0.11 -0.05 -0.05 -0.04 1.87 1.62 1aweA17 LYS 56 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.35 1aweA17 LYS 56 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1aweA17 LYS 56 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1aweA17 HIS 57 H -0.01 0.26 -0.05 -0.55 8.41 8.06 1aweA17 HIS 57 HA -0.03 0.12 0.77 -0.75 4.63 4.74 1aweA17 HIS 57 HB3 -0.04 0.04 0.06 -0.04 3.20 3.21 1aweA17 HIS 57 HD2 -0.02 -0.10 -0.05 -0.04 6.97 6.75 1aweA17 HIS 57 HE1 -0.02 -0.11 0.09 -0.04 7.75 7.67 1aweA17 HIS 57 HB2 -0.03 -0.01 -0.08 -0.04 3.26 3.10 1aweA17 GLU 58 H 0.04 0.39 0.32 -0.55 8.60 8.80 1aweA17 GLU 58 HA 0.01 0.04 1.12 -0.75 4.29 4.71 1aweA17 GLU 58 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.97 1aweA17 GLU 58 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 1aweA17 GLU 58 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 1aweA17 GLU 58 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1aweA17 ARG 59 H -0.06 0.34 0.18 -0.55 8.46 8.37 1aweA17 ARG 59 HA -0.25 0.10 0.63 -0.75 4.34 4.08 1aweA17 ARG 59 HB3 -0.07 0.00 -0.28 -0.04 1.80 1.41 1aweA17 ARG 59 HG3 -0.14 -0.06 0.38 -0.04 1.67 1.80 1aweA17 ARG 59 HD3 -0.01 -0.14 -0.39 -0.04 3.22 2.64 1aweA17 ARG 59 HB2 -0.03 -0.06 -0.07 -0.04 1.90 1.69 1aweA17 ARG 59 HG2 -0.07 -0.02 -0.15 -0.04 1.67 1.39 1aweA17 ARG 59 HD2 -0.03 0.13 -0.29 -0.04 3.22 2.99 1aweA17 HIS 60 H -0.08 0.39 0.06 -0.55 8.41 8.23 1aweA17 HIS 60 HA -0.19 -0.05 0.62 -0.75 4.63 4.26 1aweA17 HIS 60 HB3 0.25 -0.02 0.02 -0.04 3.20 3.41 1aweA17 HIS 60 HD2 0.48 0.06 -0.07 -0.04 6.97 7.40 1aweA17 HIS 60 HE1 0.12 -0.01 -0.07 -0.04 7.75 7.75 1aweA17 HIS 60 HB2 0.34 0.07 0.10 -0.04 3.26 3.73 1aweA17 ILE 61 H -0.50 0.08 0.61 -0.55 8.25 7.89 1aweA17 ILE 61 HA -0.28 0.03 0.72 -0.75 4.18 3.89 1aweA17 ILE 61 HB -0.74 0.06 0.10 -0.04 1.89 1.28 1aweA17 ILE 61 HG13 -0.97 -0.08 -0.01 -0.04 1.21 0.11 1aweA17 ILE 61 HG23 -0.47 -0.00 -0.00 -0.04 0.93 0.41 1aweA17 ILE 61 HD13 -0.08 0.02 -0.13 -0.04 0.88 0.65 1aweA17 ILE 61 HG12 -0.51 0.03 0.20 -0.04 1.49 1.18 1aweA17 PHE 62 H -0.24 0.59 0.19 -0.55 8.34 8.32 1aweA17 PHE 62 HA -0.05 0.25 0.74 -0.75 4.62 4.80 1aweA17 PHE 62 HB3 0.14 -0.06 0.09 -0.04 3.06 3.19 1aweA17 PHE 62 HD2 0.29 0.01 -0.08 -0.04 7.28 7.46 1aweA17 PHE 62 HE2 0.24 0.02 -0.11 -0.04 7.38 7.48 1aweA17 PHE 62 HZ 0.13 -0.01 -0.15 -0.04 7.32 7.25 1aweA17 PHE 62 HB2 -0.08 -0.04 -0.08 -0.04 3.15 2.91 1aweA17 LEU 63 H -0.13 0.29 0.22 -0.55 8.37 8.20 1aweA17 LEU 63 HA -0.44 -0.20 0.78 -0.75 4.35 3.73 1aweA17 LEU 63 HB3 -0.11 0.06 0.17 -0.04 1.64 1.72 1aweA17 LEU 63 HG 0.05 -0.27 -0.11 -0.04 1.64 1.27 1aweA17 LEU 63 HD13 0.04 -0.08 -0.42 -0.04 0.93 0.43 1aweA17 LEU 63 HD23 0.07 0.03 -0.15 -0.04 0.89 0.79 1aweA17 LEU 63 HB2 -0.17 -0.02 0.14 -0.04 1.64 1.55 1aweA17 PHE 64 H -0.23 0.44 0.18 -0.55 8.34 8.17 1aweA17 PHE 64 HA -0.02 0.07 0.90 -0.75 4.62 4.82 1aweA17 PHE 64 HB3 -0.12 -0.17 0.18 -0.04 3.06 2.91 1aweA17 PHE 64 HD2 -0.18 -0.03 -0.15 -0.04 7.28 6.87 1aweA17 PHE 64 HE2 -0.27 -0.04 -0.04 -0.04 7.38 6.99 1aweA17 PHE 64 HZ -0.11 -0.04 -0.00 -0.04 7.32 7.13 1aweA17 PHE 64 HB2 -0.13 0.05 0.26 -0.04 3.15 3.29 1aweA17 ASP 65 H 0.12 0.06 0.05 -0.55 8.40 8.09 1aweA17 ASP 65 HA 0.08 0.20 0.31 -0.75 4.63 4.47 1aweA17 ASP 65 HB3 0.04 -0.19 0.05 -0.04 2.70 2.56 1aweA17 ASP 65 HB2 0.07 0.02 0.03 -0.04 2.71 2.79 1aweA17 GLY 66 H 0.09 -0.19 -0.55 -0.55 8.43 7.23 1aweA17 GLY 66 HA2 0.02 0.29 0.77 -0.51 4.01 4.59 1aweA17 GLY 66 HA3 -0.01 -0.01 0.22 -0.51 4.01 3.71 1aweA17 LEU 67 H 0.06 0.02 -0.02 -0.55 8.37 7.88 1aweA17 LEU 67 HA -0.03 -0.18 0.50 -0.75 4.35 3.88 1aweA17 LEU 67 HB3 -0.24 0.21 -0.44 -0.04 1.64 1.14 1aweA17 LEU 67 HG -0.20 -0.06 -0.30 -0.04 1.64 1.03 1aweA17 LEU 67 HD13 -0.45 0.09 -0.29 -0.04 0.93 0.24 1aweA17 LEU 67 HD23 -0.41 0.02 -0.15 -0.04 0.89 0.30 1aweA17 LEU 67 HB2 -0.36 -0.09 0.15 -0.04 1.64 1.30 1aweA17 MET 68 H -0.12 -0.06 0.41 -0.55 8.47 8.15 1aweA17 MET 68 HA -0.40 -0.17 0.80 -0.75 4.52 3.99 1aweA17 MET 68 HB3 -1.06 0.29 0.33 -0.04 2.03 1.55 1aweA17 MET 68 HG3 -0.63 0.14 -0.25 -0.04 2.56 1.78 1aweA17 MET 68 HE3 -0.14 0.01 -0.10 -0.04 2.10 1.83 1aweA17 MET 68 HB2 -0.38 -0.04 0.17 -0.04 2.15 1.87 1aweA17 MET 68 HG2 -1.49 -0.00 -0.18 -0.04 2.63 0.91 1aweA17 ILE 69 H -0.70 0.22 0.12 -0.55 8.25 7.34 1aweA17 ILE 69 HA -0.33 0.39 1.04 -0.75 4.18 4.52 1aweA17 ILE 69 HB -1.19 0.02 0.13 -0.04 1.89 0.81 1aweA17 ILE 69 HG13 -0.11 -0.06 0.14 -0.04 1.21 1.14 1aweA17 ILE 69 HG23 -0.18 -0.05 -0.06 -0.04 0.93 0.60 1aweA17 ILE 69 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.47 1aweA17 ILE 69 HG12 0.03 -0.07 -0.00 -0.04 1.49 1.41 1aweA17 CYS 70 H -0.14 0.29 0.19 -0.55 8.50 8.30 1aweA17 CYS 70 HA -0.12 0.12 0.77 -0.75 4.58 4.60 1aweA17 CYS 70 HB3 -0.06 0.04 -0.14 -0.04 2.97 2.77 1aweA17 CYS 70 HB2 -0.07 0.01 -0.03 -0.04 2.97 2.84 1aweA17 CYS 71 H 0.06 0.81 0.12 -0.55 8.50 8.94 1aweA17 CYS 71 HA 0.08 0.17 0.37 -0.75 4.58 4.45 1aweA17 CYS 71 HB3 0.29 0.08 -0.26 -0.04 2.97 3.04 1aweA17 CYS 71 HB2 0.36 -0.05 0.06 -0.04 2.97 3.31 1aweA17 LYS 72 H 0.01 0.88 0.37 -0.55 8.42 9.12 1aweA17 LYS 72 HA -0.13 0.05 0.50 -0.75 4.32 3.98 1aweA17 LYS 72 HB3 -0.08 0.03 0.03 -0.04 1.79 1.74 1aweA17 LYS 72 HG3 -0.05 0.01 0.00 -0.04 1.46 1.38 1aweA17 LYS 72 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.57 1aweA17 LYS 72 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1aweA17 LYS 72 HB2 -0.03 0.10 0.26 -0.04 1.87 2.17 1aweA17 LYS 72 HG2 -0.09 -0.00 0.05 -0.04 1.46 1.38 1aweA17 LYS 72 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1aweA17 LYS 72 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1aweA17 SER 73 H -0.26 0.42 0.24 -0.55 8.46 8.31 1aweA17 SER 73 HA -0.61 0.17 0.64 -0.75 4.49 3.94 1aweA17 SER 73 HB3 -0.56 -0.11 -0.42 -0.04 3.93 2.79 1aweA17 SER 73 HB2 -2.68 0.05 -0.21 -0.04 3.95 1.06 1aweA17 ASN 74 H -0.05 0.35 0.03 -0.55 8.53 8.32 1aweA17 ASN 74 HA -0.06 0.08 1.05 -0.75 4.76 5.08 1aweA17 ASN 74 HB3 -0.19 0.02 0.09 -0.04 2.79 2.67 1aweA17 ASN 74 HD21 -0.88 0.04 0.06 -0.04 7.03 6.22 1aweA17 ASN 74 HD22 -0.40 -0.02 -0.04 -0.04 7.74 7.24 1aweA17 ASN 74 HB2 -0.06 0.06 0.13 -0.04 2.88 2.96 1aweA17 HIS 75 H 0.03 0.09 0.08 -0.55 8.41 8.06 1aweA17 HIS 75 HA 0.05 -0.04 0.44 -0.75 4.63 4.32 1aweA17 HIS 75 HB3 0.03 0.07 0.19 -0.04 3.20 3.44 1aweA17 HIS 75 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 1aweA17 HIS 75 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1aweA17 HIS 75 HB2 0.02 -0.03 -0.34 -0.04 3.26 2.87 1aweA17 GLY 76 H 0.19 0.24 0.18 -0.55 8.43 8.49 1aweA17 GLY 76 HA2 0.10 0.04 0.28 -0.51 4.01 3.93 1aweA17 GLY 76 HA3 0.14 0.16 0.44 -0.51 4.01 4.23 1aweA17 GLN 77 H 0.05 0.26 0.04 -0.55 8.47 8.27 1aweA17 GLN 77 HA 0.07 0.00 0.32 -0.75 4.36 3.99 1aweA17 GLN 77 HB3 0.07 -0.04 -0.33 -0.04 2.02 1.68 1aweA17 GLN 77 HG3 0.05 -0.02 -0.03 -0.04 2.39 2.34 1aweA17 GLN 77 HE21 0.05 0.02 -0.06 -0.04 6.97 6.94 1aweA17 GLN 77 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.61 1aweA17 GLN 77 HB2 0.07 0.05 0.38 -0.04 2.15 2.60 1aweA17 GLN 77 HG2 0.04 -0.04 -0.20 -0.04 2.40 2.16 1aweA17 PRO 78 HA 0.01 0.09 0.53 -0.51 4.44 4.56 1aweA17 PRO 78 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1aweA17 PRO 78 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 1aweA17 PRO 78 HD3 0.05 0.17 -0.07 -0.04 3.65 3.76 1aweA17 PRO 78 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 1aweA17 PRO 78 HG2 0.01 0.08 -0.00 -0.04 2.03 2.08 1aweA17 PRO 78 HD2 0.04 -0.04 0.10 -0.04 3.68 3.74 1aweA17 ARG 79 H -0.00 0.10 0.17 -0.55 8.46 8.18 1aweA17 ARG 79 HA -0.02 0.01 0.31 -0.75 4.34 3.90 1aweA17 ARG 79 HB3 -0.05 0.11 0.27 -0.04 1.80 2.09 1aweA17 ARG 79 HG3 -0.03 -0.03 0.14 -0.04 1.67 1.72 1aweA17 ARG 79 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1aweA17 ARG 79 HB2 -0.03 -0.03 -0.42 -0.04 1.90 1.39 1aweA17 ARG 79 HG2 -0.04 0.08 0.08 -0.04 1.67 1.75 1aweA17 ARG 79 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.04 1aweA17 LEU 80 H -0.00 -0.01 -0.03 -0.55 8.37 7.78 1aweA17 LEU 80 HA -0.01 0.18 0.42 -0.75 4.35 4.19 1aweA17 LEU 80 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1aweA17 LEU 80 HG 0.00 0.01 -0.06 -0.04 1.64 1.56 1aweA17 LEU 80 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1aweA17 LEU 80 HD23 0.03 0.05 0.02 -0.04 0.89 0.95 1aweA17 LEU 80 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 1aweA17 PRO 81 HA -0.00 0.14 0.47 -0.51 4.44 4.53 1aweA17 PRO 81 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1aweA17 PRO 81 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1aweA17 PRO 81 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 1aweA17 PRO 81 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 1aweA17 PRO 81 HG2 -0.00 0.05 -0.00 -0.04 2.03 2.04 1aweA17 PRO 81 HD2 -0.01 -0.09 0.07 -0.04 3.68 3.62 1aweA17 GLY 82 H -0.02 0.11 -1.24 -0.55 8.43 6.73 1aweA17 GLY 82 HA2 -0.02 0.19 0.75 -0.51 4.01 4.42 1aweA17 GLY 82 HA3 -0.02 -0.02 0.23 -0.51 4.01 3.69 1aweA17 ALA 83 H -0.02 0.16 -0.29 -0.55 8.40 7.70 1aweA17 ALA 83 HA -0.03 0.10 0.40 -0.75 4.34 4.05 1aweA17 ALA 83 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1aweA17 SER 84 H -0.04 0.44 0.33 -0.55 8.46 8.64 1aweA17 SER 84 HA -0.04 -0.07 0.37 -0.75 4.49 3.99 1aweA17 SER 84 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 1aweA17 SER 84 HB2 -0.03 0.02 -0.59 -0.04 3.95 3.32 1aweA17 ASN 85 H -0.04 0.10 0.04 -0.55 8.53 8.07 1aweA17 ASN 85 HA -0.03 0.01 0.35 -0.75 4.76 4.34 1aweA17 ASN 85 HB3 -0.05 -0.13 0.00 -0.04 2.79 2.57 1aweA17 ASN 85 HD21 -0.03 -0.01 0.13 -0.04 7.03 7.08 1aweA17 ASN 85 HD22 -0.02 -0.10 0.09 -0.04 7.74 7.68 1aweA17 ASN 85 HB2 -0.05 0.10 -0.28 -0.04 2.88 2.61 1aweA17 ALA 86 H -0.01 0.19 0.03 -0.55 8.40 8.06 1aweA17 ALA 86 HA -0.01 -0.06 0.43 -0.75 4.34 3.95 1aweA17 ALA 86 HB3 0.04 -0.05 -0.05 -0.04 1.41 1.30 1aweA17 GLU 87 H -0.06 0.14 -0.74 -0.55 8.60 7.39 1aweA17 GLU 87 HA 0.03 -0.04 0.31 -0.75 4.29 3.84 1aweA17 GLU 87 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1aweA17 GLU 87 HG3 -0.10 0.10 -0.04 -0.04 2.34 2.26 1aweA17 GLU 87 HB2 -0.18 -0.02 0.04 -0.04 2.09 1.89 1aweA17 GLU 87 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 1aweA17 TYR 88 H 0.02 -0.13 -0.29 -0.55 8.29 7.34 1aweA17 TYR 88 HA 0.01 -0.00 0.59 -0.75 4.56 4.40 1aweA17 TYR 88 HB3 0.04 -0.26 -0.02 -0.04 2.98 2.70 1aweA17 TYR 88 HD2 0.00 -0.03 -0.16 -0.04 7.15 6.91 1aweA17 TYR 88 HE2 -0.47 -0.04 -0.12 -0.04 6.85 6.18 1aweA17 TYR 88 HB2 0.04 -0.05 0.03 -0.04 3.06 3.05 1aweA17 ARG 89 H 0.10 0.08 0.24 -0.55 8.46 8.34 1aweA17 ARG 89 HA 0.09 0.26 0.81 -0.75 4.34 4.75 1aweA17 ARG 89 HB3 0.02 -0.12 0.17 -0.04 1.80 1.83 1aweA17 ARG 89 HG3 0.04 -0.12 0.06 -0.04 1.67 1.62 1aweA17 ARG 89 HD3 0.03 0.09 0.02 -0.04 3.22 3.32 1aweA17 ARG 89 HB2 0.05 0.16 -0.06 -0.04 1.90 2.00 1aweA17 ARG 89 HG2 0.02 0.04 -0.09 -0.04 1.67 1.60 1aweA17 ARG 89 HD2 0.02 -0.06 0.02 -0.04 3.22 3.17 1aweA17 LEU 90 H 0.10 -0.02 0.08 -0.55 8.37 7.98 1aweA17 LEU 90 HA 0.08 0.03 0.30 -0.75 4.35 4.01 1aweA17 LEU 90 HB3 0.13 -0.08 0.21 -0.04 1.64 1.86 1aweA17 LEU 90 HG 0.04 -0.10 0.08 -0.04 1.64 1.61 1aweA17 LEU 90 HD13 0.05 -0.08 0.16 -0.04 0.93 1.03 1aweA17 LEU 90 HD23 -0.03 0.04 -0.35 -0.04 0.89 0.50 1aweA17 LEU 90 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 1aweA17 LYS 91 H -0.03 -0.09 0.08 -0.55 8.42 7.83 1aweA17 LYS 91 HA -0.02 0.18 0.97 -0.75 4.32 4.69 1aweA17 LYS 91 HB3 -0.06 -0.17 0.14 -0.04 1.79 1.66 1aweA17 LYS 91 HG3 -0.02 -0.07 0.13 -0.04 1.46 1.46 1aweA17 LYS 91 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1aweA17 LYS 91 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1aweA17 LYS 91 HB2 -0.03 0.19 0.05 -0.04 1.87 2.04 1aweA17 LYS 91 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 1aweA17 LYS 91 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1aweA17 LYS 91 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1aweA17 GLU 92 H -0.03 0.22 0.13 -0.55 8.60 8.38 1aweA17 GLU 92 HA -0.16 0.12 0.80 -0.75 4.29 4.30 1aweA17 GLU 92 HB3 -0.06 -0.00 0.01 -0.04 1.99 1.90 1aweA17 GLU 92 HG3 0.12 0.02 0.03 -0.04 2.34 2.47 1aweA17 GLU 92 HB2 -0.06 -0.01 -0.01 -0.04 2.09 1.97 1aweA17 GLU 92 HG2 0.03 0.00 0.24 -0.04 2.34 2.57 1aweA17 LYS 93 H -0.24 0.43 0.13 -0.55 8.42 8.19 1aweA17 LYS 93 HA 0.11 0.16 0.76 -0.75 4.32 4.60 1aweA17 LYS 93 HB3 -0.28 -0.06 -0.06 -0.04 1.79 1.34 1aweA17 LYS 93 HG3 -0.16 -0.06 -0.53 -0.04 1.46 0.67 1aweA17 LYS 93 HD3 0.11 0.04 -0.14 -0.04 1.68 1.64 1aweA17 LYS 93 HE3 -0.05 -0.02 -0.21 -0.04 2.99 2.67 1aweA17 LYS 93 HB2 -0.56 0.08 -0.09 -0.04 1.87 1.25 1aweA17 LYS 93 HG2 -0.03 0.32 -0.47 -0.04 1.46 1.24 1aweA17 LYS 93 HD2 -0.10 -0.08 -0.20 -0.04 1.69 1.27 1aweA17 LYS 93 HE2 -0.01 0.07 -0.14 -0.04 2.99 2.87 1aweA17 PHE 94 H 0.43 0.23 -0.03 -0.55 8.34 8.41 1aweA17 PHE 94 HA 0.08 -0.05 0.49 -0.75 4.62 4.39 1aweA17 PHE 94 HB3 0.07 0.04 0.13 -0.04 3.06 3.25 1aweA17 PHE 94 HD2 0.03 0.02 0.00 -0.04 7.28 7.29 1aweA17 PHE 94 HE2 0.00 0.04 -0.02 -0.04 7.38 7.35 1aweA17 PHE 94 HZ -0.01 0.02 -0.03 -0.04 7.32 7.27 1aweA17 PHE 94 HB2 0.08 0.03 0.20 -0.04 3.15 3.41 1aweA17 PHE 95 H 0.23 -0.17 0.57 -0.55 8.34 8.42 1aweA17 PHE 95 HA 0.06 0.35 0.88 -0.75 4.62 5.15 1aweA17 PHE 95 HB3 0.02 0.06 -0.03 -0.04 3.06 3.06 1aweA17 PHE 95 HD2 0.03 -0.06 -0.53 -0.04 7.28 6.68 1aweA17 PHE 95 HE2 0.06 0.01 -0.11 -0.04 7.38 7.31 1aweA17 PHE 95 HZ 0.04 -0.00 -0.10 -0.04 7.32 7.23 1aweA17 PHE 95 HB2 -0.02 -0.18 0.29 -0.04 3.15 3.19 1aweA17 MET 96 H 0.15 -0.11 0.15 -0.55 8.47 8.11 1aweA17 MET 96 HA 0.11 0.04 0.19 -0.75 4.52 4.11 1aweA17 MET 96 HB3 0.09 0.09 -0.14 -0.04 2.03 2.03 1aweA17 MET 96 HG3 0.06 0.28 -0.06 -0.04 2.56 2.80 1aweA17 MET 96 HE3 0.06 0.01 0.06 -0.04 2.10 2.18 1aweA17 MET 96 HB2 0.07 -0.12 -0.35 -0.04 2.15 1.71 1aweA17 MET 96 HG2 0.08 0.03 0.10 -0.04 2.63 2.79 1aweA17 ARG 97 H 0.16 -0.22 -1.13 -0.55 8.46 6.72 1aweA17 ARG 97 HA 0.08 0.20 0.59 -0.75 4.34 4.46 1aweA17 ARG 97 HB3 0.12 -0.00 -0.00 -0.04 1.80 1.88 1aweA17 ARG 97 HG3 0.04 0.08 -0.15 -0.04 1.67 1.59 1aweA17 ARG 97 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.18 1aweA17 ARG 97 HB2 0.16 -0.08 -0.03 -0.04 1.90 1.91 1aweA17 ARG 97 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 1aweA17 ARG 97 HD2 0.06 0.08 0.04 -0.04 3.22 3.35 1aweA17 LYS 98 H 0.06 0.11 0.04 -0.55 8.42 8.08 1aweA17 LYS 98 HA 0.01 0.04 0.43 -0.75 4.32 4.05 1aweA17 LYS 98 HB3 -0.00 -0.14 -0.09 -0.04 1.79 1.53 1aweA17 LYS 98 HG3 -0.03 0.02 0.04 -0.04 1.46 1.46 1aweA17 LYS 98 HD3 0.01 0.08 0.12 -0.04 1.68 1.85 1aweA17 LYS 98 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 1aweA17 LYS 98 HB2 0.01 0.32 0.05 -0.04 1.87 2.21 1aweA17 LYS 98 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1aweA17 LYS 98 HD2 0.02 0.03 0.19 -0.04 1.69 1.89 1aweA17 LYS 98 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 1aweA17 VAL 99 H -0.05 0.30 0.26 -0.55 8.24 8.20 1aweA17 VAL 99 HA -0.26 0.10 0.72 -0.75 4.13 3.93 1aweA17 VAL 99 HB -0.68 -0.13 0.09 -0.04 2.12 1.37 1aweA17 VAL 99 HG13 -0.51 0.03 -0.19 -0.04 0.97 0.26 1aweA17 VAL 99 HG23 -0.09 -0.07 -0.19 -0.04 0.95 0.55 1aweA17 GLN 100 H -0.19 0.10 -0.09 -0.55 8.47 7.75 1aweA17 GLN 100 HA -0.04 0.07 0.60 -0.75 4.36 4.24 1aweA17 GLN 100 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 1aweA17 GLN 100 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.16 1aweA17 GLN 100 HE21 0.00 0.01 0.05 -0.04 6.97 7.00 1aweA17 GLN 100 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 1aweA17 GLN 100 HB2 -0.06 0.24 0.03 -0.04 2.15 2.32 1aweA17 GLN 100 HG2 -0.02 0.17 0.30 -0.04 2.40 2.80 1aweA17 ILE 101 H -0.02 0.20 0.07 -0.55 8.25 7.95 1aweA17 ILE 101 HA 0.05 -0.02 0.89 -0.75 4.18 4.34 1aweA17 ILE 101 HB 0.11 -0.02 0.01 -0.04 1.89 1.95 1aweA17 ILE 101 HG13 0.09 0.05 -0.18 -0.04 1.21 1.12 1aweA17 ILE 101 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 1aweA17 ILE 101 HD13 0.28 0.01 -0.17 -0.04 0.88 0.96 1aweA17 ILE 101 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 1aweA17 ASN 102 H 0.08 0.42 0.27 -0.55 8.53 8.76 1aweA17 ASN 102 HA 0.01 0.20 0.95 -0.75 4.76 5.16 1aweA17 ASN 102 HB3 0.03 -0.09 0.17 -0.04 2.79 2.86 1aweA17 ASN 102 HD21 0.00 -0.14 -0.79 -0.04 7.03 6.06 1aweA17 ASN 102 HD22 -0.00 0.01 -0.20 -0.04 7.74 7.52 1aweA17 ASN 102 HB2 0.03 0.09 0.07 -0.04 2.88 3.02 1aweA17 ASP 103 H -0.03 0.20 -0.10 -0.55 8.40 7.92 1aweA17 ASP 103 HA 0.05 -0.06 0.35 -0.75 4.63 4.22 1aweA17 ASP 103 HB3 -0.34 -0.00 0.07 -0.04 2.70 2.39 1aweA17 ASP 103 HB2 -0.31 -0.02 0.05 -0.04 2.71 2.38 1aweA17 LYS 104 H 0.14 0.19 0.54 -0.55 8.42 8.73 1aweA17 LYS 104 HA 0.04 0.22 0.90 -0.75 4.32 4.72 1aweA17 LYS 104 HB3 0.02 -0.04 0.31 -0.04 1.79 2.04 1aweA17 LYS 104 HG3 0.03 0.05 0.04 -0.04 1.46 1.53 1aweA17 LYS 104 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1aweA17 LYS 104 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1aweA17 LYS 104 HB2 0.04 0.12 0.15 -0.04 1.87 2.13 1aweA17 LYS 104 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 1aweA17 LYS 104 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1aweA17 LYS 104 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1aweA17 ASP 105 H 0.08 0.33 -0.13 -0.55 8.40 8.12 1aweA17 ASP 105 HA 0.07 0.21 0.84 -0.75 4.63 4.99 1aweA17 ASP 105 HB3 0.28 0.02 -0.33 -0.04 2.70 2.63 1aweA17 ASP 105 HB2 0.14 -0.09 0.20 -0.04 2.71 2.92 1aweA17 ASP 106 H 0.13 0.01 0.14 -0.55 8.40 8.14 1aweA17 ASP 106 HA 0.06 0.12 0.33 -0.75 4.63 4.39 1aweA17 ASP 106 HB3 0.06 0.31 0.37 -0.04 2.70 3.40 1aweA17 ASP 106 HB2 0.05 0.01 0.10 -0.04 2.71 2.84 1aweA17 THR 107 H 0.16 -0.00 0.12 -0.55 8.28 8.01 1aweA17 THR 107 HA 0.13 0.08 0.19 -0.75 4.39 4.03 1aweA17 THR 107 HB 0.06 0.39 0.25 -0.04 4.32 4.99 1aweA17 THR 107 HG23 0.12 -0.05 -0.29 -0.04 1.22 0.96 1aweA17 ASN 108 H 0.07 -0.06 -0.92 -0.55 8.53 7.08 1aweA17 ASN 108 HA 0.01 0.15 0.32 -0.75 4.76 4.49 1aweA17 ASN 108 HB3 0.03 -0.01 -0.10 -0.04 2.79 2.66 1aweA17 ASN 108 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 1aweA17 ASN 108 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1aweA17 ASN 108 HB2 0.04 -0.01 0.01 -0.04 2.88 2.87 1aweA17 GLU 109 H 0.05 -0.49 -0.75 -0.55 8.60 6.86 1aweA17 GLU 109 HA -0.09 0.21 0.56 -0.75 4.29 4.22 1aweA17 GLU 109 HB3 -0.15 -0.10 -0.14 -0.04 1.99 1.56 1aweA17 GLU 109 HG3 -0.24 0.03 0.13 -0.04 2.34 2.21 1aweA17 GLU 109 HB2 -0.08 0.11 -0.18 -0.04 2.09 1.90 1aweA17 GLU 109 HG2 -0.54 -0.05 -0.12 -0.04 2.34 1.59 1aweA17 TYR 110 H 0.14 -0.38 -0.04 -0.55 8.29 7.46 1aweA17 TYR 110 HA 0.00 0.29 0.87 -0.75 4.56 4.98 1aweA17 TYR 110 HB3 0.03 -0.11 0.14 -0.04 2.98 2.99 1aweA17 TYR 110 HD2 0.02 -0.08 0.00 -0.04 7.15 7.06 1aweA17 TYR 110 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 1aweA17 TYR 110 HB2 0.04 -0.20 0.07 -0.04 3.06 2.93 1aweA17 LYS 111 H 0.21 0.08 0.13 -0.55 8.42 8.28 1aweA17 LYS 111 HA -0.03 0.21 0.53 -0.75 4.32 4.28 1aweA17 LYS 111 HB3 0.14 -0.11 0.15 -0.04 1.79 1.93 1aweA17 LYS 111 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1aweA17 LYS 111 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 1aweA17 LYS 111 HE3 -0.75 0.03 -0.32 -0.04 2.99 1.91 1aweA17 LYS 111 HB2 0.09 -0.02 0.18 -0.04 1.87 2.08 1aweA17 LYS 111 HG2 -0.08 0.07 0.04 -0.04 1.46 1.45 1aweA17 LYS 111 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.50 1aweA17 LYS 111 HE2 -1.69 -0.00 -0.10 -0.04 2.99 1.16 1aweA17 HIS 112 H 0.25 0.07 -0.01 -0.55 8.41 8.17 1aweA17 HIS 112 HA 0.06 -0.06 0.36 -0.75 4.63 4.25 1aweA17 HIS 112 HB3 0.03 0.30 0.19 -0.04 3.20 3.68 1aweA17 HIS 112 HD2 -0.01 -0.04 0.06 -0.04 6.97 6.94 1aweA17 HIS 112 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 1aweA17 HIS 112 HB2 0.02 0.09 0.20 -0.04 3.26 3.53 1aweA17 ALA 113 H 0.07 0.23 0.22 -0.55 8.40 8.37 1aweA17 ALA 113 HA -0.51 0.07 0.91 -0.75 4.34 4.06 1aweA17 ALA 113 HB3 -0.12 -0.04 -0.10 -0.04 1.41 1.11 1aweA17 PHE 114 H -0.90 0.47 0.27 -0.55 8.34 7.63 1aweA17 PHE 114 HA -0.01 0.32 0.80 -0.75 4.62 4.97 1aweA17 PHE 114 HB3 0.04 -0.07 -0.05 -0.04 3.06 2.94 1aweA17 PHE 114 HD2 0.15 0.00 -0.33 -0.04 7.28 7.06 1aweA17 PHE 114 HE2 0.25 -0.01 -0.16 -0.04 7.38 7.42 1aweA17 PHE 114 HZ 0.16 -0.05 -0.15 -0.04 7.32 7.24 1aweA17 PHE 114 HB2 0.07 0.11 -0.07 -0.04 3.15 3.22 1aweA17 GLU 115 H 0.16 0.22 0.34 -0.55 8.60 8.78 1aweA17 GLU 115 HA -0.01 0.40 1.21 -0.75 4.29 5.15 1aweA17 GLU 115 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1aweA17 GLU 115 HG3 0.03 -0.07 0.11 -0.04 2.34 2.37 1aweA17 GLU 115 HB2 -0.01 0.09 0.15 -0.04 2.09 2.27 1aweA17 GLU 115 HG2 0.04 0.03 0.36 -0.04 2.34 2.74 1aweA17 ILE 116 H -0.05 0.46 0.30 -0.55 8.25 8.41 1aweA17 ILE 116 HA 0.07 -0.03 1.02 -0.75 4.18 4.49 1aweA17 ILE 116 HB -0.11 -0.03 0.01 -0.04 1.89 1.72 1aweA17 ILE 116 HG13 0.26 -0.05 -0.54 -0.04 1.21 0.84 1aweA17 ILE 116 HG23 0.11 0.00 -0.05 -0.04 0.93 0.95 1aweA17 ILE 116 HD13 -0.64 -0.01 -0.24 -0.04 0.88 -0.06 1aweA17 ILE 116 HG12 0.45 0.03 -0.16 -0.04 1.49 1.77 1aweA17 ILE 117 H -0.03 0.26 0.16 -0.55 8.25 8.09 1aweA17 ILE 117 HA -0.04 0.26 0.83 -0.75 4.18 4.47 1aweA17 ILE 117 HB -0.03 0.12 0.10 -0.04 1.89 2.04 1aweA17 ILE 117 HG13 -0.01 -0.05 -0.62 -0.04 1.21 0.48 1aweA17 ILE 117 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.82 1aweA17 ILE 117 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1aweA17 ILE 117 HG12 -0.02 0.02 0.01 -0.04 1.49 1.46 1aweA17 LEU 118 H -0.06 0.27 0.14 -0.55 8.37 8.17 1aweA17 LEU 118 HA -0.37 -0.08 0.68 -0.75 4.35 3.83 1aweA17 LEU 118 HB3 -0.40 -0.12 0.04 -0.04 1.64 1.12 1aweA17 LEU 118 HG 0.03 0.22 0.01 -0.04 1.64 1.86 1aweA17 LEU 118 HD13 0.16 0.05 -0.22 -0.04 0.93 0.89 1aweA17 LEU 118 HD23 0.31 -0.04 -0.14 -0.04 0.89 0.98 1aweA17 LEU 118 HB2 -0.17 -0.04 0.10 -0.04 1.64 1.50 1aweA17 LYS 119 H -0.13 0.16 0.21 -0.55 8.42 8.11 1aweA17 LYS 119 HA -0.03 0.07 0.34 -0.75 4.32 3.95 1aweA17 LYS 119 HB3 0.06 -0.04 0.13 -0.04 1.79 1.89 1aweA17 LYS 119 HG3 -0.01 -0.17 0.17 -0.04 1.46 1.40 1aweA17 LYS 119 HD3 -0.01 0.17 0.05 -0.04 1.68 1.85 1aweA17 LYS 119 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1aweA17 LYS 119 HB2 0.02 0.29 0.31 -0.04 1.87 2.45 1aweA17 LYS 119 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1aweA17 LYS 119 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1aweA17 LYS 119 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.93 1aweA17 ASP 120 H -0.01 0.15 0.14 -0.55 8.40 8.13 1aweA17 ASP 120 HA -0.01 0.02 0.31 -0.75 4.63 4.19 1aweA17 ASP 120 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1aweA17 ASP 120 HB2 0.03 0.16 -0.09 -0.04 2.71 2.77 1aweA17 GLU 121 H -0.01 -0.07 -0.68 -0.55 8.60 7.29 1aweA17 GLU 121 HA -0.02 0.05 0.22 -0.75 4.29 3.79 1aweA17 GLU 121 HB3 -0.01 0.02 0.20 -0.04 1.99 2.16 1aweA17 GLU 121 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.22 1aweA17 GLU 121 HB2 -0.01 -0.08 -0.30 -0.04 2.09 1.66 1aweA17 GLU 121 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.30 1aweA17 ASN 122 H -0.01 0.55 -0.06 -0.55 8.53 8.46 1aweA17 ASN 122 HA -0.01 0.17 0.96 -0.75 4.76 5.13 1aweA17 ASN 122 HB3 0.00 -0.06 -0.15 -0.04 2.79 2.53 1aweA17 ASN 122 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1aweA17 ASN 122 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1aweA17 ASN 122 HB2 0.02 0.06 -0.11 -0.04 2.88 2.81 1aweA17 SER 123 H -0.03 0.18 0.16 -0.55 8.46 8.23 1aweA17 SER 123 HA -0.04 0.27 1.04 -0.75 4.49 5.00 1aweA17 SER 123 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 1aweA17 SER 123 HB2 -0.03 0.15 0.20 -0.04 3.95 4.23 1aweA17 VAL 124 H -0.10 0.20 0.27 -0.55 8.24 8.06 1aweA17 VAL 124 HA -0.16 0.29 0.84 -0.75 4.13 4.35 1aweA17 VAL 124 HB -0.63 -0.10 -0.06 -0.04 2.12 1.28 1aweA17 VAL 124 HG13 -0.36 0.04 -0.04 -0.04 0.97 0.56 1aweA17 VAL 124 HG23 -0.13 0.02 -0.41 -0.04 0.95 0.39 1aweA17 ILE 125 H -0.29 0.19 0.01 -0.55 8.25 7.61 1aweA17 ILE 125 HA -0.14 0.53 1.03 -0.75 4.18 4.84 1aweA17 ILE 125 HB -0.10 0.08 0.04 -0.04 1.89 1.87 1aweA17 ILE 125 HG13 -0.09 0.24 -0.53 -0.04 1.21 0.79 1aweA17 ILE 125 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1aweA17 ILE 125 HD13 -0.09 0.03 -0.20 -0.04 0.88 0.58 1aweA17 ILE 125 HG12 -0.08 -0.01 -0.19 -0.04 1.49 1.17 1aweA17 PHE 126 H -0.15 0.16 0.06 -0.55 8.34 7.85 1aweA17 PHE 126 HA -0.15 0.23 0.54 -0.75 4.62 4.49 1aweA17 PHE 126 HB3 0.01 -0.02 -0.10 -0.04 3.06 2.90 1aweA17 PHE 126 HD2 0.01 0.02 -0.20 -0.04 7.28 7.06 1aweA17 PHE 126 HE2 -0.06 0.05 -0.14 -0.04 7.38 7.19 1aweA17 PHE 126 HZ -0.13 0.04 -0.13 -0.04 7.32 7.06 1aweA17 PHE 126 HB2 -0.11 -0.04 0.02 -0.04 3.15 2.98 1aweA17 SER 127 H 0.13 0.05 0.35 -0.55 8.46 8.45 1aweA17 SER 127 HA -0.26 0.20 1.46 -0.75 4.49 5.13 1aweA17 SER 127 HB3 -0.05 -0.09 0.24 -0.04 3.93 3.98 1aweA17 SER 127 HB2 -0.01 0.10 0.11 -0.04 3.95 4.11 1aweA17 ALA 128 H -0.26 0.19 0.12 -0.55 8.40 7.90 1aweA17 ALA 128 HA -0.35 0.23 0.96 -0.75 4.34 4.42 1aweA17 ALA 128 HB3 -1.67 -0.01 -0.09 -0.04 1.41 -0.40 1aweA17 LYS 129 H -0.34 0.05 0.19 -0.55 8.42 7.78 1aweA17 LYS 129 HA 0.03 0.27 0.83 -0.75 4.32 4.70 1aweA17 LYS 129 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1aweA17 LYS 129 HG3 0.26 0.07 0.06 -0.04 1.46 1.81 1aweA17 LYS 129 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1aweA17 LYS 129 HE3 0.04 0.02 0.05 -0.04 2.99 3.06 1aweA17 LYS 129 HB2 0.07 0.06 -0.14 -0.04 1.87 1.82 1aweA17 LYS 129 HG2 0.08 -0.03 0.21 -0.04 1.46 1.68 1aweA17 LYS 129 HD2 0.11 0.03 0.00 -0.04 1.69 1.79 1aweA17 LYS 129 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 1aweA17 SER 130 H -0.37 -0.02 0.07 -0.55 8.46 7.59 1aweA17 SER 130 HA -0.11 0.35 1.07 -0.75 4.49 5.05 1aweA17 SER 130 HB3 -0.17 -0.25 0.14 -0.04 3.93 3.61 1aweA17 SER 130 HB2 -0.25 -0.01 0.21 -0.04 3.95 3.86 1aweA17 ALA 131 H -0.09 0.35 0.08 -0.55 8.40 8.19 1aweA17 ALA 131 HA -0.11 0.09 0.25 -0.75 4.34 3.82 1aweA17 ALA 131 HB3 -0.06 0.06 0.06 -0.04 1.41 1.43 1aweA17 GLU 132 H -0.12 0.04 -0.51 -0.55 8.60 7.47 1aweA17 GLU 132 HA -0.10 0.16 0.50 -0.75 4.29 4.10 1aweA17 GLU 132 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.94 1aweA17 GLU 132 HG3 -0.06 -0.07 -0.36 -0.04 2.34 1.81 1aweA17 GLU 132 HB2 -0.06 0.11 0.05 -0.04 2.09 2.14 1aweA17 GLU 132 HG2 -0.08 -0.09 -0.08 -0.04 2.34 2.05 1aweA17 GLU 133 H -0.25 0.06 0.03 -0.55 8.60 7.89 1aweA17 GLU 133 HA -0.25 0.07 0.32 -0.75 4.29 3.68 1aweA17 GLU 133 HB3 -1.68 0.04 0.03 -0.04 1.99 0.34 1aweA17 GLU 133 HG3 -0.07 0.05 0.10 -0.04 2.34 2.38 1aweA17 GLU 133 HB2 -0.85 -0.09 0.19 -0.04 2.09 1.30 1aweA17 GLU 133 HG2 -0.16 -0.05 0.14 -0.04 2.34 2.23 1aweA17 LYS 134 H -0.47 0.66 -0.46 -0.55 8.42 7.59 1aweA17 LYS 134 HA -0.32 -0.01 0.32 -0.75 4.32 3.56 1aweA17 LYS 134 HB3 -0.30 -0.02 -0.08 -0.04 1.79 1.35 1aweA17 LYS 134 HG3 -0.42 -0.00 -0.28 -0.04 1.46 0.73 1aweA17 LYS 134 HD3 -0.09 0.07 -0.21 -0.04 1.68 1.42 1aweA17 LYS 134 HE3 0.06 0.14 -0.21 -0.04 2.99 2.94 1aweA17 LYS 134 HB2 -0.22 0.23 -0.05 -0.04 1.87 1.79 1aweA17 LYS 134 HG2 -0.04 -0.07 -0.20 -0.04 1.46 1.11 1aweA17 LYS 134 HD2 -0.11 -0.09 -0.57 -0.04 1.69 0.88 1aweA17 LYS 134 HE2 0.25 -0.09 -0.22 -0.04 2.99 2.89 1aweA17 ASN 135 H -0.20 0.44 -0.15 -0.55 8.53 8.07 1aweA17 ASN 135 HA -0.13 0.07 0.61 -0.75 4.76 4.55 1aweA17 ASN 135 HB3 -0.09 0.06 0.22 -0.04 2.79 2.93 1aweA17 ASN 135 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 1aweA17 ASN 135 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 1aweA17 ASN 135 HB2 -0.10 0.05 0.14 -0.04 2.88 2.93 1aweA17 ASN 136 H -0.08 1.07 0.12 -0.55 8.53 9.09 1aweA17 ASN 136 HA 0.02 0.08 0.42 -0.75 4.76 4.53 1aweA17 ASN 136 HB3 0.16 0.01 -0.16 -0.04 2.79 2.77 1aweA17 ASN 136 HD21 0.01 -0.08 -0.11 -0.04 7.03 6.82 1aweA17 ASN 136 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 1aweA17 ASN 136 HB2 0.00 -0.02 -0.18 -0.04 2.88 2.64 1aweA17 TRP 137 H 0.14 0.61 -0.32 -0.55 7.97 7.86 1aweA17 TRP 137 HA -0.06 0.02 0.37 -0.75 4.62 4.20 1aweA17 TRP 137 HB3 0.06 -0.10 -0.10 -0.04 3.23 3.04 1aweA17 TRP 137 HD1 -0.08 -0.08 -0.19 -0.04 7.22 6.83 1aweA17 TRP 137 HE1 -0.12 -0.01 -0.06 -0.04 10.20 9.97 1aweA17 TRP 137 HE3 0.34 0.00 -0.21 -0.04 7.59 7.68 1aweA17 TRP 137 HZ2 -0.13 0.09 0.06 -0.04 7.44 7.42 1aweA17 TRP 137 HZ3 -0.20 -0.16 -0.73 -0.04 7.13 6.00 1aweA17 TRP 137 HH2 -0.15 0.29 0.24 -0.04 7.19 7.52 1aweA17 TRP 137 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 1aweA17 MET 138 H 0.06 0.39 -0.25 -0.55 8.47 8.12 1aweA17 MET 138 HA 0.10 0.03 0.49 -0.75 4.52 4.39 1aweA17 MET 138 HB3 -0.12 -0.06 0.04 -0.04 2.03 1.86 1aweA17 MET 138 HG3 -0.07 -0.09 0.23 -0.04 2.56 2.59 1aweA17 MET 138 HE3 -0.11 0.00 0.00 -0.04 2.10 1.95 1aweA17 MET 138 HB2 -0.05 0.00 -0.03 -0.04 2.15 2.03 1aweA17 MET 138 HG2 -0.21 0.16 0.21 -0.04 2.63 2.75 1aweA17 ALA 139 H -0.01 0.79 0.00 -0.55 8.40 8.64 1aweA17 ALA 139 HA -0.08 0.03 0.33 -0.75 4.34 3.86 1aweA17 ALA 139 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 1aweA17 ALA 140 H 0.05 0.40 -0.52 -0.55 8.40 7.79 1aweA17 ALA 140 HA 0.03 0.05 0.30 -0.75 4.34 3.96 1aweA17 ALA 140 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 1aweA17 LEU 141 H 0.08 0.31 -0.45 -0.55 8.37 7.77 1aweA17 LEU 141 HA 0.17 -0.02 0.39 -0.75 4.35 4.13 1aweA17 LEU 141 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.55 1aweA17 LEU 141 HG 0.26 -0.05 0.00 -0.04 1.64 1.81 1aweA17 LEU 141 HD13 0.38 0.06 -0.03 -0.04 0.93 1.31 1aweA17 LEU 141 HD23 0.11 -0.03 -0.13 -0.04 0.89 0.80 1aweA17 LEU 141 HB2 0.13 0.19 0.22 -0.04 1.64 2.14 1aweA17 ILE 142 H -0.02 0.75 -0.08 -0.55 8.25 8.35 1aweA17 ILE 142 HA -0.03 0.01 0.36 -0.75 4.18 3.76 1aweA17 ILE 142 HB -0.15 0.07 0.04 -0.04 1.89 1.81 1aweA17 ILE 142 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.02 1aweA17 ILE 142 HG23 -0.27 0.00 -0.03 -0.04 0.93 0.59 1aweA17 ILE 142 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1aweA17 ILE 142 HG12 -0.03 -0.09 -0.01 -0.04 1.49 1.32 1aweA17 SER 143 H -0.04 0.21 -0.82 -0.55 8.46 7.26 1aweA17 SER 143 HA -0.15 0.04 0.38 -0.75 4.49 4.01 1aweA17 SER 143 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 1aweA17 SER 143 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 1aweA17 LEU 144 H 0.06 0.33 -0.23 -0.55 8.37 7.99 1aweA17 LEU 144 HA 0.10 0.10 0.42 -0.75 4.35 4.21 1aweA17 LEU 144 HB3 0.12 0.06 -0.39 -0.04 1.64 1.39 1aweA17 LEU 144 HG 0.12 0.12 -0.06 -0.04 1.64 1.78 1aweA17 LEU 144 HD13 0.16 -0.05 -0.22 -0.04 0.93 0.77 1aweA17 LEU 144 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 1aweA17 LEU 144 HB2 0.12 0.05 -0.02 -0.04 1.64 1.75 1aweA17 GLN 145 H 0.05 0.30 -0.06 -0.55 8.47 8.21 1aweA17 GLN 145 HA 0.06 0.14 0.15 -0.75 4.36 3.95 1aweA17 GLN 145 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.05 1aweA17 GLN 145 HG3 0.15 0.22 -0.17 -0.04 2.39 2.54 1aweA17 GLN 145 HE21 0.04 0.03 0.06 -0.04 6.97 7.05 1aweA17 GLN 145 HE22 0.06 -0.03 -0.00 -0.04 7.69 7.68 1aweA17 GLN 145 HB2 0.02 0.00 0.23 -0.04 2.15 2.36 1aweA17 GLN 145 HG2 0.04 -0.10 -0.02 -0.04 2.40 2.28 1aweA17 TYR 146 H 0.22 0.10 -1.32 -0.55 8.29 6.73 1aweA17 TYR 146 HA 0.01 -0.02 0.41 -0.75 4.56 4.21 1aweA17 TYR 146 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 1aweA17 TYR 146 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1aweA17 TYR 146 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1aweA17 TYR 146 HB2 0.02 0.17 0.09 -0.04 3.06 3.30 1aweA17 ARG 147 H 0.13 0.96 -0.08 -0.55 8.46 8.92 1aweA17 ARG 147 HA 0.05 -0.04 0.66 -0.75 4.34 4.26 1aweA17 ARG 147 HB3 0.08 0.16 0.25 -0.04 1.80 2.25 1aweA17 ARG 147 HG3 0.04 -0.09 0.11 -0.04 1.67 1.69 1aweA17 ARG 147 HD3 0.05 -0.03 0.06 -0.04 3.22 3.26 1aweA17 ARG 147 HB2 0.09 -0.04 0.16 -0.04 1.90 2.06 1aweA17 ARG 147 HG2 0.05 0.03 0.18 -0.04 1.67 1.88 1aweA17 ARG 147 HD2 0.06 0.01 0.05 -0.04 3.22 3.30 1aweA17 SER 148 H 0.02 0.28 -0.67 -0.55 8.46 7.54 1aweA17 SER 148 HA 0.02 0.09 0.67 -0.75 4.49 4.51 1aweA17 SER 148 HB3 0.02 -0.10 0.26 -0.04 3.93 4.07 1aweA17 SER 148 HB2 0.04 0.06 -0.16 -0.04 3.95 3.85 1aweA17 THR 149 H -0.02 -0.09 0.15 -0.55 8.28 7.77 1aweA17 THR 149 HA -0.02 0.12 0.46 -0.75 4.39 4.19 1aweA17 THR 149 HB -0.04 0.01 -0.29 -0.04 4.32 3.96 1aweA17 THR 149 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.98 1aweA17 LEU 150 H -0.07 0.29 0.28 -0.55 8.37 8.32 1aweA17 LEU 150 HA -0.07 0.12 0.55 -0.75 4.35 4.19 1aweA17 LEU 150 HB3 -0.21 0.03 0.19 -0.04 1.64 1.62 1aweA17 LEU 150 HG -0.03 -0.09 0.03 -0.04 1.64 1.51 1aweA17 LEU 150 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1aweA17 LEU 150 HD23 -0.10 -0.03 -0.11 -0.04 0.89 0.61 1aweA17 LEU 150 HB2 -0.10 -0.03 0.18 -0.04 1.64 1.65 1aweA17 GLU 151 H -0.02 -0.08 -0.61 -0.55 8.60 7.34 1aweA17 GLU 151 HA -0.01 0.26 0.62 -0.75 4.29 4.41 1aweA17 GLU 151 HB3 0.00 0.05 -0.20 -0.04 1.99 1.80 1aweA17 GLU 151 HG3 0.00 -0.15 -0.13 -0.04 2.34 2.02 1aweA17 GLU 151 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1aweA17 GLU 151 HG2 0.02 0.05 -0.09 -0.04 2.34 2.28