============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 2 1.000 26.657 -11.544 7.294 -99.200 -91.000 TYR 9 0.840 23.186 9.660 6.989 -99.200 -91.000 TYR 11 0.840 31.941 8.987 7.144 -99.200 -91.000 TYR 17 0.840 20.269 18.373 14.799 -99.200 -91.000 HIS 26 0.900 28.566 5.055 16.275 -99.200 -91.000 HIS 27 0.900 29.968 3.897 7.450 -99.200 -91.000 HIS 30 0.900 33.786 2.441 17.802 -99.200 -91.000 HIS 31 0.900 28.014 -1.104 10.484 -99.200 -91.000 TYR 34 0.840 30.917 -3.792 16.780 -99.200 -91.000 TYR 45 0.840 33.144 -22.471 12.714 -99.200 -91.000 HIS 49 0.900 30.957 -19.635 4.634 -99.200 -91.000 HIS 78 0.900 26.595 -5.926 9.063 -99.200 -91.000 TYR 79 0.840 19.069 -6.168 13.483 -99.200 -91.000 HIS 81 0.900 27.199 0.037 15.560 -99.200 -91.000 PHE 84 1.000 22.632 5.394 15.742 -99.200 -91.000 TRP 85 1.040 25.431 3.208 10.110 -99.200 -91.000 TRP6 85 1.020 26.270 4.615 11.818 -99.200 -91.000 TYR 106 0.840 -4.862 0.958 19.703 -99.200 -91.000 TYR 107 0.840 -0.492 -0.633 20.423 -99.200 -91.000 PHE 108 1.000 4.595 3.952 22.860 -99.200 -91.000 PHE 111 1.000 7.318 12.020 18.234 -99.200 -91.000 PHE 126 1.000 25.615 1.414 35.573 -99.200 -91.000 TYR 130 0.840 22.914 -0.511 19.983 -99.200 -91.000 TRP 132 1.040 16.885 -2.178 21.000 -99.200 -91.000 TRP6 132 1.020 17.695 -2.663 18.827 -99.200 -91.000 TRP 165 1.040 27.517 0.054 22.631 -99.200 -91.000 TRP6 165 1.020 29.453 -1.267 22.784 -99.200 -91.000 HIS 167 0.900 30.615 3.012 19.993 -99.200 -91.000 TYR 169 0.840 26.911 9.213 25.226 -99.200 -91.000 TYR 170 0.840 33.059 10.836 27.228 -99.200 -91.000 TYR 173 0.840 25.721 15.798 22.037 -99.200 -91.000 PHE 180 1.000 23.636 10.501 21.172 -99.200 -91.000 TRP 184 1.040 19.033 9.372 17.599 -99.200 -91.000 TRP6 184 1.020 16.912 8.427 18.041 -99.200 -91.000 TRP 185 1.040 14.084 11.907 20.773 -99.200 -91.000 TRP6 185 1.020 12.693 10.152 20.077 -99.200 -91.000 HIS 186 0.900 16.235 18.448 17.654 -99.200 -91.000 TRP 190 1.040 9.765 10.609 12.863 -99.200 -91.000 TRP6 190 1.020 9.466 8.875 14.438 -99.200 -91.000 TYR 197 0.840 3.295 -0.564 11.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xreA1 SER 3 HA -0.12 -0.06 0.18 -0.75 4.49 3.74 1xreA1 SER 3 HB2 -0.22 -0.01 0.04 -0.04 3.95 3.72 1xreA1 SER 3 HB3 -0.24 -0.07 0.07 -0.04 3.93 3.65 1xreA1 PHE 4 H -0.06 0.05 0.06 -0.55 8.34 7.84 1xreA1 PHE 4 HA 0.07 0.02 0.62 -0.75 4.62 4.58 1xreA1 PHE 4 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 1xreA1 PHE 4 HB3 -0.03 -0.00 0.00 -0.04 3.06 2.99 1xreA1 PHE 4 HD2 0.15 0.00 0.01 -0.04 7.28 7.40 1xreA1 PHE 4 HE2 0.09 -0.07 -0.03 -0.04 7.38 7.33 1xreA1 PHE 4 HZ 0.08 0.07 -0.19 -0.04 7.32 7.23 1xreA1 GLN 5 H 0.25 0.16 0.17 -0.55 8.47 8.50 1xreA1 GLN 5 HA 0.01 0.15 0.79 -0.75 4.36 4.56 1xreA1 GLN 5 HB2 0.09 -0.05 0.00 -0.04 2.15 2.15 1xreA1 GLN 5 HB3 0.03 0.04 -0.11 -0.04 2.02 1.95 1xreA1 GLN 5 HG2 0.01 0.00 -0.11 -0.04 2.40 2.25 1xreA1 GLN 5 HG3 0.02 0.23 -0.30 -0.04 2.39 2.29 1xreA1 GLN 5 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 1xreA1 GLN 5 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1xreA1 LEU 6 H -0.06 0.13 0.08 -0.55 8.37 7.97 1xreA1 LEU 6 HA -0.18 0.12 0.61 -0.75 4.35 4.15 1xreA1 LEU 6 HB2 -0.21 -0.03 0.06 -0.04 1.64 1.42 1xreA1 LEU 6 HB3 -0.11 -0.04 0.12 -0.04 1.64 1.57 1xreA1 LEU 6 HG -0.20 0.20 -0.32 -0.04 1.64 1.28 1xreA1 LEU 6 HD13 -0.68 -0.00 -0.12 -0.04 0.93 0.09 1xreA1 LEU 6 HD23 -0.34 -0.03 -0.07 -0.04 0.89 0.41 1xreA1 PRO 7 HA 0.10 0.01 0.38 -0.51 4.44 4.43 1xreA1 PRO 7 HB2 0.19 0.14 -0.03 -0.04 2.28 2.54 1xreA1 PRO 7 HB3 0.19 0.00 0.09 -0.04 2.02 2.26 1xreA1 PRO 7 HG2 0.49 -0.01 0.00 -0.04 2.03 2.48 1xreA1 PRO 7 HG3 0.45 0.01 0.08 -0.04 2.03 2.53 1xreA1 PRO 7 HD2 -0.09 0.01 0.19 -0.04 3.68 3.74 1xreA1 PRO 7 HD3 0.36 0.24 0.27 -0.04 3.65 4.48 1xreA1 LYS 8 H 0.03 0.07 0.14 -0.55 8.42 8.11 1xreA1 LYS 8 HA -0.03 0.04 0.70 -0.75 4.32 4.28 1xreA1 LYS 8 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 1xreA1 LYS 8 HB3 -0.11 0.09 0.07 -0.04 1.79 1.80 1xreA1 LYS 8 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 1xreA1 LYS 8 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 1xreA1 LYS 8 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1xreA1 LYS 8 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1xreA1 LYS 8 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1xreA1 LYS 8 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1xreA1 LEU 9 H -0.46 0.05 0.14 -0.55 8.37 7.56 1xreA1 LEU 9 HA -0.42 0.13 0.62 -0.75 4.35 3.93 1xreA1 LEU 9 HB2 -0.65 0.08 0.12 -0.04 1.64 1.15 1xreA1 LEU 9 HB3 -1.10 -0.07 0.08 -0.04 1.64 0.51 1xreA1 LEU 9 HG -1.40 -0.01 0.05 -0.04 1.64 0.23 1xreA1 LEU 9 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.36 1xreA1 LEU 9 HD23 -1.12 0.02 -0.02 -0.04 0.89 -0.27 1xreA1 SER 10 H -0.54 0.21 0.12 -0.55 8.46 7.70 1xreA1 SER 10 HA -0.14 0.11 0.54 -0.75 4.49 4.25 1xreA1 SER 10 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 1xreA1 SER 10 HB3 0.05 -0.04 0.16 -0.04 3.93 4.06 1xreA1 TYR 11 H -0.74 0.19 -0.36 -0.55 8.29 6.83 1xreA1 TYR 11 HA -0.06 0.12 0.66 -0.75 4.56 4.52 1xreA1 TYR 11 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.00 1xreA1 TYR 11 HB3 -0.03 0.10 -0.06 -0.04 2.98 2.96 1xreA1 TYR 11 HD2 -0.03 0.08 -0.26 -0.04 7.15 6.89 1xreA1 TYR 11 HE2 -0.00 0.20 -0.03 -0.04 6.85 6.97 1xreA1 ASP 12 H 0.07 0.13 0.13 -0.55 8.40 8.19 1xreA1 ASP 12 HA -0.20 0.21 0.64 -0.75 4.63 4.52 1xreA1 ASP 12 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1xreA1 ASP 12 HB3 -0.02 -0.15 0.06 -0.04 2.70 2.55 1xreA1 TYR 13 H -0.12 0.18 0.16 -0.55 8.29 7.96 1xreA1 TYR 13 HA -0.00 0.14 0.17 -0.75 4.56 4.12 1xreA1 TYR 13 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.10 1xreA1 TYR 13 HB3 0.01 0.07 0.09 -0.04 2.98 3.11 1xreA1 TYR 13 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.98 1xreA1 TYR 13 HE2 -0.24 0.04 0.01 -0.04 6.85 6.62 1xreA1 ASP 14 H 0.10 0.04 -0.31 -0.55 8.40 7.68 1xreA1 ASP 14 HA 0.08 0.15 0.92 -0.75 4.63 5.03 1xreA1 ASP 14 HB2 0.04 0.03 0.18 -0.04 2.71 2.92 1xreA1 ASP 14 HB3 0.06 -0.03 0.06 -0.04 2.70 2.75 1xreA1 GLU 15 H 0.11 0.61 -0.22 -0.55 8.60 8.55 1xreA1 GLU 15 HA 0.02 0.20 0.47 -0.75 4.29 4.23 1xreA1 GLU 15 HB2 0.11 0.07 0.13 -0.04 2.09 2.35 1xreA1 GLU 15 HB3 0.01 0.07 0.20 -0.04 1.99 2.22 1xreA1 GLU 15 HG2 0.02 0.10 -0.02 -0.04 2.34 2.41 1xreA1 GLU 15 HG3 0.04 -0.17 -0.08 -0.04 2.34 2.09 1xreA1 LEU 16 H 0.05 0.08 -0.30 -0.55 8.37 7.66 1xreA1 LEU 16 HA 0.01 0.31 0.82 -0.75 4.35 4.74 1xreA1 LEU 16 HB2 0.11 0.02 -0.03 -0.04 1.64 1.70 1xreA1 LEU 16 HB3 0.09 -0.02 0.10 -0.04 1.64 1.77 1xreA1 LEU 16 HG -0.20 -0.08 -0.22 -0.04 1.64 1.10 1xreA1 LEU 16 HD13 0.05 0.01 -0.09 -0.04 0.93 0.85 1xreA1 LEU 16 HD23 -0.51 0.06 -0.29 -0.04 0.89 0.10 1xreA1 GLU 17 H 0.02 0.19 -0.21 -0.55 8.60 8.05 1xreA1 GLU 17 HA -0.02 -0.02 0.48 -0.75 4.29 3.97 1xreA1 GLU 17 HB2 -0.03 0.11 0.12 -0.04 2.09 2.25 1xreA1 GLU 17 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.92 1xreA1 GLU 17 HG2 0.04 -0.00 0.08 -0.04 2.34 2.41 1xreA1 GLU 17 HG3 0.02 0.02 0.16 -0.04 2.34 2.49 1xreA1 PRO 18 HA -0.09 -0.04 0.27 -0.51 4.44 4.07 1xreA1 PRO 18 HB2 -0.11 0.02 0.10 -0.04 2.28 2.25 1xreA1 PRO 18 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.90 1xreA1 PRO 18 HG2 -0.55 0.06 -0.08 -0.04 2.03 1.42 1xreA1 PRO 18 HG3 -0.24 0.01 0.04 -0.04 2.03 1.79 1xreA1 PRO 18 HD2 -1.10 0.15 0.30 -0.04 3.68 3.00 1xreA1 PRO 18 HD3 -0.30 0.08 0.06 -0.04 3.65 3.44 1xreA1 TYR 19 H -0.23 0.46 0.03 -0.55 8.29 8.01 1xreA1 TYR 19 HA 0.26 0.04 0.37 -0.75 4.56 4.48 1xreA1 TYR 19 HB2 0.11 0.08 0.04 -0.04 3.06 3.25 1xreA1 TYR 19 HB3 0.16 0.00 -0.11 -0.04 2.98 2.99 1xreA1 TYR 19 HD2 0.12 0.02 -0.08 -0.04 7.15 7.17 1xreA1 TYR 19 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.77 1xreA1 ILE 20 H 0.25 0.55 -0.06 -0.55 8.25 8.44 1xreA1 ILE 20 HA 0.41 0.10 0.68 -0.75 4.18 4.62 1xreA1 ILE 20 HB 0.27 -0.04 0.00 -0.04 1.89 2.08 1xreA1 ILE 20 HG12 0.66 0.09 -0.02 -0.04 1.49 2.18 1xreA1 ILE 20 HG13 0.42 -0.03 -0.41 -0.04 1.21 1.15 1xreA1 ILE 20 HG23 0.35 0.02 -0.10 -0.04 0.93 1.16 1xreA1 ILE 20 HD13 0.45 -0.00 -0.04 -0.04 0.88 1.24 1xreA1 ASP 21 H 0.17 0.13 0.02 -0.55 8.40 8.17 1xreA1 ASP 21 HA 0.06 0.14 0.42 -0.75 4.63 4.50 1xreA1 ASP 21 HB2 0.03 -0.09 0.03 -0.04 2.71 2.65 1xreA1 ASP 21 HB3 0.02 0.16 0.05 -0.04 2.70 2.89 1xreA1 SER 22 H 0.05 0.17 0.17 -0.55 8.46 8.30 1xreA1 SER 22 HA 0.08 0.43 0.37 -0.75 4.49 4.62 1xreA1 SER 22 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1xreA1 SER 22 HB3 0.08 -0.03 -0.10 -0.04 3.93 3.84 1xreA1 ASN 23 H 0.03 0.09 -0.10 -0.55 8.53 8.01 1xreA1 ASN 23 HA -0.01 0.11 0.44 -0.75 4.76 4.54 1xreA1 ASN 23 HB2 0.01 0.03 0.08 -0.04 2.88 2.97 1xreA1 ASN 23 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1xreA1 ASN 23 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1xreA1 ASN 23 HD22 0.01 0.00 -0.04 -0.04 7.74 7.68 1xreA1 THR 24 H 0.06 0.07 -0.26 -0.55 8.28 7.60 1xreA1 THR 24 HA 0.08 0.03 0.33 -0.75 4.39 4.08 1xreA1 THR 24 HB 0.15 0.10 0.10 -0.04 4.32 4.63 1xreA1 THR 24 HG23 0.22 0.08 -0.09 -0.04 1.22 1.38 1xreA1 LEU 25 H 0.09 0.51 -0.16 -0.55 8.37 8.27 1xreA1 LEU 25 HA 0.20 0.02 0.27 -0.75 4.35 4.10 1xreA1 LEU 25 HB2 0.17 0.07 0.02 -0.04 1.64 1.85 1xreA1 LEU 25 HB3 0.06 0.12 0.15 -0.04 1.64 1.94 1xreA1 LEU 25 HG 0.07 -0.06 -0.09 -0.04 1.64 1.51 1xreA1 LEU 25 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 1xreA1 LEU 25 HD23 0.28 0.00 -0.09 -0.04 0.89 1.04 1xreA1 SER 26 H -0.25 0.49 -0.21 -0.55 8.46 7.94 1xreA1 SER 26 HA -1.83 0.02 0.41 -0.75 4.49 2.33 1xreA1 SER 26 HB2 -0.35 -0.03 0.03 -0.04 3.95 3.55 1xreA1 SER 26 HB3 -0.55 -0.04 0.12 -0.04 3.93 3.41 1xreA1 ILE 27 H -0.08 0.60 -0.03 -0.55 8.25 8.19 1xreA1 ILE 27 HA -0.06 0.05 0.58 -0.75 4.18 4.01 1xreA1 ILE 27 HB 0.06 0.06 0.13 -0.04 1.89 2.10 1xreA1 ILE 27 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.40 1xreA1 ILE 27 HG13 -0.04 0.10 0.06 -0.04 1.21 1.29 1xreA1 ILE 27 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1xreA1 ILE 27 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1xreA1 HIS 28 H 0.21 0.86 0.04 -0.55 8.41 8.99 1xreA1 HIS 28 HA 0.23 -0.07 0.37 -0.75 4.63 4.41 1xreA1 HIS 28 HB2 0.28 0.12 0.10 -0.04 3.26 3.72 1xreA1 HIS 28 HB3 0.46 0.06 0.09 -0.04 3.20 3.77 1xreA1 HIS 28 HD2 0.08 -0.10 0.08 -0.04 6.97 6.99 1xreA1 HIS 28 HE1 0.15 0.02 -0.01 -0.04 7.75 7.86 1xreA1 HIS 29 H 0.09 0.62 -0.12 -0.55 8.41 8.45 1xreA1 HIS 29 HA 0.29 0.05 0.63 -0.75 4.63 4.85 1xreA1 HIS 29 HB2 -0.99 -0.00 0.09 -0.04 3.26 2.32 1xreA1 HIS 29 HB3 -0.25 0.09 0.18 -0.04 3.20 3.17 1xreA1 HIS 29 HD2 -0.58 -0.01 -0.03 -0.04 6.97 6.31 1xreA1 HIS 29 HE1 -0.08 -0.03 -0.05 -0.04 7.75 7.56 1xreA1 GLY 30 H -0.03 0.52 -0.02 -0.55 8.43 8.36 1xreA1 GLY 30 HA2 -0.14 0.06 0.29 -0.51 4.01 3.71 1xreA1 GLY 30 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 1xreA1 LYS 31 H -0.04 0.47 -0.14 -0.55 8.42 8.15 1xreA1 LYS 31 HA -0.13 0.20 0.95 -0.75 4.32 4.59 1xreA1 LYS 31 HB2 -0.21 0.07 0.17 -0.04 1.87 1.86 1xreA1 LYS 31 HB3 -0.24 -0.04 0.03 -0.04 1.79 1.50 1xreA1 LYS 31 HG2 -0.08 -0.03 -0.20 -0.04 1.46 1.11 1xreA1 LYS 31 HG3 -0.11 -0.05 0.00 -0.04 1.46 1.26 1xreA1 LYS 31 HD2 -0.11 -0.03 0.01 -0.04 1.69 1.52 1xreA1 LYS 31 HD3 -0.10 0.13 0.06 -0.04 1.68 1.74 1xreA1 LYS 31 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.84 1xreA1 LYS 31 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1xreA1 HIS 32 H -0.01 0.48 0.11 -0.55 8.41 8.45 1xreA1 HIS 32 HA -0.33 0.02 0.28 -0.75 4.63 3.85 1xreA1 HIS 32 HB2 -0.07 0.24 0.27 -0.04 3.26 3.67 1xreA1 HIS 32 HB3 -0.35 -0.02 0.03 -0.04 3.20 2.81 1xreA1 HIS 32 HD2 -0.19 0.01 -0.22 -0.04 6.97 6.53 1xreA1 HIS 32 HE1 -0.09 -0.02 -0.03 -0.04 7.75 7.57 1xreA1 HIS 33 H 0.16 0.49 0.06 -0.55 8.41 8.57 1xreA1 HIS 33 HA 0.08 0.01 0.38 -0.75 4.63 4.35 1xreA1 HIS 33 HB2 0.22 0.02 0.18 -0.04 3.26 3.65 1xreA1 HIS 33 HB3 0.09 0.24 0.24 -0.04 3.20 3.73 1xreA1 HIS 33 HD2 0.21 -0.14 0.04 -0.04 6.97 7.04 1xreA1 HIS 33 HE1 0.47 0.02 -0.03 -0.04 7.75 8.17 1xreA1 ALA 34 H -0.08 0.29 -0.33 -0.55 8.40 7.74 1xreA1 ALA 34 HA -0.16 -0.01 0.33 -0.75 4.34 3.75 1xreA1 ALA 34 HB3 -0.13 0.03 -0.05 -0.04 1.41 1.22 1xreA1 THR 35 H -0.16 0.46 -0.46 -0.55 8.28 7.58 1xreA1 THR 35 HA -0.11 -0.01 0.46 -0.75 4.39 3.98 1xreA1 THR 35 HB -0.37 0.16 0.17 -0.04 4.32 4.25 1xreA1 THR 35 HG23 -0.21 -0.04 -0.11 -0.04 1.22 0.82 1xreA1 TYR 36 H -0.21 0.51 -0.02 -0.55 8.29 8.03 1xreA1 TYR 36 HA 0.01 -0.04 0.57 -0.75 4.56 4.35 1xreA1 TYR 36 HB2 0.11 0.16 0.10 -0.04 3.06 3.39 1xreA1 TYR 36 HB3 0.07 0.07 0.07 -0.04 2.98 3.16 1xreA1 TYR 36 HD2 -0.07 -0.02 -0.05 -0.04 7.15 6.97 1xreA1 TYR 36 HE2 -0.11 -0.05 -0.07 -0.04 6.85 6.58 1xreA1 VAL 37 H 0.07 0.54 -0.16 -0.55 8.24 8.14 1xreA1 VAL 37 HA -0.12 0.01 0.40 -0.75 4.13 3.67 1xreA1 VAL 37 HB -0.12 0.11 0.07 -0.04 2.12 2.13 1xreA1 VAL 37 HG13 -0.09 -0.06 -0.34 -0.04 0.97 0.43 1xreA1 VAL 37 HG23 -0.47 0.02 -0.14 -0.04 0.95 0.32 1xreA1 ASN 38 H -0.03 0.55 -0.10 -0.55 8.53 8.40 1xreA1 ASN 38 HA -0.00 0.06 0.39 -0.75 4.76 4.45 1xreA1 ASN 38 HB2 -0.04 0.06 0.16 -0.04 2.88 3.02 1xreA1 ASN 38 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 1xreA1 ASN 38 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.85 1xreA1 ASN 38 HD22 -0.06 -0.05 -0.06 -0.04 7.74 7.53 1xreA1 ASN 39 H 0.01 0.64 -0.10 -0.55 8.53 8.53 1xreA1 ASN 39 HA 0.03 0.01 0.51 -0.75 4.76 4.56 1xreA1 ASN 39 HB2 0.07 0.10 0.17 -0.04 2.88 3.18 1xreA1 ASN 39 HB3 0.06 -0.08 0.05 -0.04 2.79 2.78 1xreA1 ASN 39 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 1xreA1 ASN 39 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.64 1xreA1 LEU 40 H 0.05 0.57 -0.25 -0.55 8.37 8.20 1xreA1 LEU 40 HA 0.05 -0.03 0.40 -0.75 4.35 4.02 1xreA1 LEU 40 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 1xreA1 LEU 40 HB3 0.01 0.16 0.15 -0.04 1.64 1.91 1xreA1 LEU 40 HG 0.07 0.02 -0.23 -0.04 1.64 1.46 1xreA1 LEU 40 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.83 1xreA1 LEU 40 HD23 -0.52 -0.00 -0.04 -0.04 0.89 0.28 1xreA1 ASN 41 H 0.08 0.64 -0.04 -0.55 8.53 8.65 1xreA1 ASN 41 HA 0.13 -0.01 0.43 -0.75 4.76 4.56 1xreA1 ASN 41 HB2 0.04 0.09 0.17 -0.04 2.88 3.15 1xreA1 ASN 41 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 1xreA1 ASN 41 HD21 0.07 0.51 0.05 -0.04 7.03 7.62 1xreA1 ASN 41 HD22 0.02 -0.12 -0.04 -0.04 7.74 7.56 1xreA1 ALA 42 H 0.05 0.57 -0.18 -0.55 8.40 8.30 1xreA1 ALA 42 HA 0.06 0.00 0.46 -0.75 4.34 4.11 1xreA1 ALA 42 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1xreA1 ALA 43 H 0.07 0.59 -0.13 -0.55 8.40 8.39 1xreA1 ALA 43 HA 0.10 -0.02 0.46 -0.75 4.34 4.13 1xreA1 ALA 43 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1xreA1 LEU 44 H 0.13 0.40 -0.33 -0.55 8.37 8.03 1xreA1 LEU 44 HA 0.23 0.05 0.45 -0.75 4.35 4.32 1xreA1 LEU 44 HB2 0.17 0.11 0.02 -0.04 1.64 1.91 1xreA1 LEU 44 HB3 0.27 -0.04 -0.03 -0.04 1.64 1.80 1xreA1 LEU 44 HG 0.11 -0.00 -0.09 -0.04 1.64 1.62 1xreA1 LEU 44 HD13 0.29 -0.00 -0.12 -0.04 0.93 1.06 1xreA1 LEU 44 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.85 1xreA1 GLU 45 H 0.15 0.40 -0.19 -0.55 8.60 8.41 1xreA1 GLU 45 HA 0.11 0.04 0.34 -0.75 4.29 4.02 1xreA1 GLU 45 HB2 0.11 0.19 0.13 -0.04 2.09 2.47 1xreA1 GLU 45 HB3 0.08 -0.07 -0.08 -0.04 1.99 1.88 1xreA1 GLU 45 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 1xreA1 GLU 45 HG3 0.05 0.13 0.04 -0.04 2.34 2.52 1xreA1 ASN 46 H 0.18 0.20 -0.35 -0.55 8.53 8.01 1xreA1 ASN 46 HA 0.00 0.14 0.52 -0.75 4.76 4.66 1xreA1 ASN 46 HB2 -0.14 0.05 0.03 -0.04 2.88 2.79 1xreA1 ASN 46 HB3 -0.18 -0.04 0.17 -0.04 2.79 2.69 1xreA1 ASN 46 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 1xreA1 ASN 46 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1xreA1 TYR 47 H 0.27 0.68 -0.39 -0.55 8.29 8.30 1xreA1 TYR 47 HA -0.04 0.11 0.89 -0.75 4.56 4.77 1xreA1 TYR 47 HB2 0.05 0.10 0.19 -0.04 3.06 3.36 1xreA1 TYR 47 HB3 -0.01 -0.08 0.13 -0.04 2.98 2.99 1xreA1 TYR 47 HD2 0.03 0.00 -0.02 -0.04 7.15 7.13 1xreA1 TYR 47 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 1xreA1 SER 48 H -0.17 0.23 -0.07 -0.55 8.46 7.91 1xreA1 SER 48 HA -1.66 0.16 0.30 -0.75 4.49 2.54 1xreA1 SER 48 HB2 -0.19 0.01 0.10 -0.04 3.95 3.82 1xreA1 SER 48 HB3 -0.20 0.10 0.09 -0.04 3.93 3.88 1xreA1 GLU 49 H -0.07 0.07 -0.30 -0.55 8.60 7.76 1xreA1 GLU 49 HA -0.04 0.10 0.56 -0.75 4.29 4.16 1xreA1 GLU 49 HB2 0.00 0.03 0.12 -0.04 2.09 2.19 1xreA1 GLU 49 HB3 -0.01 -0.03 0.08 -0.04 1.99 2.00 1xreA1 GLU 49 HG2 0.04 0.07 -0.30 -0.04 2.34 2.11 1xreA1 GLU 49 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1xreA1 LEU 50 H -0.05 0.53 -0.32 -0.55 8.37 7.99 1xreA1 LEU 50 HA 0.06 0.14 0.79 -0.75 4.35 4.59 1xreA1 LEU 50 HB2 0.14 0.19 0.07 -0.04 1.64 2.00 1xreA1 LEU 50 HB3 0.10 -0.04 0.10 -0.04 1.64 1.77 1xreA1 LEU 50 HG 0.07 -0.10 -0.12 -0.04 1.64 1.45 1xreA1 LEU 50 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 1xreA1 LEU 50 HD23 0.03 0.03 -0.11 -0.04 0.89 0.79 1xreA1 HIS 51 H 0.02 0.36 -0.17 -0.55 8.41 8.08 1xreA1 HIS 51 HA 0.02 0.10 0.13 -0.75 4.63 4.13 1xreA1 HIS 51 HB2 0.01 0.07 0.12 -0.04 3.26 3.42 1xreA1 HIS 51 HB3 -0.01 -0.00 0.07 -0.04 3.20 3.21 1xreA1 HIS 51 HD2 0.07 -0.06 -0.21 -0.04 6.97 6.72 1xreA1 HIS 51 HE1 0.03 0.15 0.03 -0.04 7.75 7.92 1xreA1 ASN 52 H 0.08 0.06 -0.42 -0.55 8.53 7.70 1xreA1 ASN 52 HA 0.02 0.23 0.82 -0.75 4.76 5.07 1xreA1 ASN 52 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.85 1xreA1 ASN 52 HB3 0.03 -0.03 0.07 -0.04 2.79 2.82 1xreA1 ASN 52 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1xreA1 ASN 52 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1xreA1 LYS 53 H 0.08 0.36 -0.23 -0.55 8.42 8.07 1xreA1 LYS 53 HA 0.06 -0.03 0.49 -0.75 4.32 4.09 1xreA1 LYS 53 HB2 0.13 0.11 0.04 -0.04 1.87 2.10 1xreA1 LYS 53 HB3 0.09 -0.08 -0.02 -0.04 1.79 1.74 1xreA1 LYS 53 HG2 0.07 -0.02 0.07 -0.04 1.46 1.54 1xreA1 LYS 53 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.47 1xreA1 LYS 53 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1xreA1 LYS 53 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 1xreA1 LYS 53 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1xreA1 LYS 53 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1xreA1 SER 54 H 0.08 0.05 0.17 -0.55 8.46 8.21 1xreA1 SER 54 HA 0.17 0.24 0.62 -0.75 4.49 4.77 1xreA1 SER 54 HB2 0.11 -0.02 0.15 -0.04 3.95 4.16 1xreA1 SER 54 HB3 0.08 0.15 0.12 -0.04 3.93 4.23 1xreA1 LEU 55 H 0.28 0.20 0.13 -0.55 8.37 8.44 1xreA1 LEU 55 HA 0.07 0.13 0.38 -0.75 4.35 4.16 1xreA1 LEU 55 HB2 0.13 0.07 0.13 -0.04 1.64 1.93 1xreA1 LEU 55 HB3 0.12 -0.03 0.12 -0.04 1.64 1.80 1xreA1 LEU 55 HG 0.04 -0.01 -0.14 -0.04 1.64 1.48 1xreA1 LEU 55 HD13 -0.24 0.04 0.07 -0.04 0.93 0.75 1xreA1 LEU 55 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 1xreA1 GLU 56 H 0.08 0.10 -0.14 -0.55 8.60 8.09 1xreA1 GLU 56 HA -0.09 0.08 0.38 -0.75 4.29 3.91 1xreA1 GLU 56 HB2 0.03 -0.04 0.02 -0.04 2.09 2.05 1xreA1 GLU 56 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.95 1xreA1 GLU 56 HG2 0.06 0.09 -0.01 -0.04 2.34 2.44 1xreA1 GLU 56 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 1xreA1 GLU 57 H 0.04 0.06 -0.34 -0.55 8.60 7.81 1xreA1 GLU 57 HA -0.00 0.09 0.29 -0.75 4.29 3.91 1xreA1 GLU 57 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1xreA1 GLU 57 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 1xreA1 GLU 57 HG2 0.01 0.06 0.00 -0.04 2.34 2.38 1xreA1 GLU 57 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1xreA1 LEU 58 H 0.04 0.49 -0.23 -0.55 8.37 8.12 1xreA1 LEU 58 HA 0.01 0.04 0.32 -0.75 4.35 3.96 1xreA1 LEU 58 HB2 0.03 0.14 0.11 -0.04 1.64 1.87 1xreA1 LEU 58 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 1xreA1 LEU 58 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 1xreA1 LEU 58 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1xreA1 LEU 58 HD23 0.18 0.02 -0.14 -0.04 0.89 0.91 1xreA1 LEU 59 H -0.06 0.47 -0.24 -0.55 8.37 7.99 1xreA1 LEU 59 HA -0.08 0.02 0.23 -0.75 4.35 3.76 1xreA1 LEU 59 HB2 -0.20 0.06 0.05 -0.04 1.64 1.51 1xreA1 LEU 59 HB3 -0.21 -0.11 0.03 -0.04 1.64 1.32 1xreA1 LEU 59 HG -0.10 0.14 -0.02 -0.04 1.64 1.63 1xreA1 LEU 59 HD13 -0.22 -0.00 -0.18 -0.04 0.93 0.49 1xreA1 LEU 59 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.62 1xreA1 CYS 60 H -0.07 0.45 -0.32 -0.55 8.50 8.01 1xreA1 CYS 60 HA -0.09 0.07 0.58 -0.75 4.58 4.40 1xreA1 CYS 60 HB2 -0.04 0.05 0.06 -0.04 2.97 3.00 1xreA1 CYS 60 HB3 -0.05 -0.04 0.04 -0.04 2.97 2.88 1xreA1 ASN 61 H -0.04 0.44 -0.40 -0.55 8.53 7.98 1xreA1 ASN 61 HA -0.03 0.11 0.81 -0.75 4.76 4.90 1xreA1 ASN 61 HB2 -0.01 0.13 0.07 -0.04 2.88 3.03 1xreA1 ASN 61 HB3 -0.01 -0.11 0.13 -0.04 2.79 2.76 1xreA1 ASN 61 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 1xreA1 ASN 61 HD22 -0.01 0.47 0.04 -0.04 7.74 8.19 1xreA1 LEU 62 H -0.04 0.23 -0.08 -0.55 8.37 7.93 1xreA1 LEU 62 HA -0.03 0.12 0.23 -0.75 4.35 3.92 1xreA1 LEU 62 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.64 1xreA1 LEU 62 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1xreA1 LEU 62 HG -0.05 0.12 0.05 -0.04 1.64 1.72 1xreA1 LEU 62 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.88 1xreA1 LEU 62 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 1xreA1 GLU 63 H -0.02 0.11 -0.18 -0.55 8.60 7.96 1xreA1 GLU 63 HA -0.01 0.04 0.39 -0.75 4.29 3.95 1xreA1 GLU 63 HB2 -0.01 0.05 -0.18 -0.04 2.09 1.91 1xreA1 GLU 63 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1xreA1 GLU 63 HG2 -0.02 0.02 0.01 -0.04 2.34 2.32 1xreA1 GLU 63 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.29 1xreA1 THR 64 H -0.01 0.38 -0.37 -0.55 8.28 7.73 1xreA1 THR 64 HA -0.01 0.09 0.49 -0.75 4.39 4.21 1xreA1 THR 64 HB -0.00 -0.05 0.10 -0.04 4.32 4.32 1xreA1 THR 64 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1xreA1 LEU 65 H -0.02 0.27 -0.34 -0.55 8.37 7.73 1xreA1 LEU 65 HA -0.03 0.08 0.51 -0.75 4.35 4.15 1xreA1 LEU 65 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1xreA1 LEU 65 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1xreA1 LEU 65 HG -0.03 0.09 0.01 -0.04 1.64 1.67 1xreA1 LEU 65 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1xreA1 LEU 65 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1xreA1 PRO 66 HA 0.01 0.06 0.55 -0.51 4.44 4.55 1xreA1 PRO 66 HB2 -0.16 -0.08 0.06 -0.04 2.28 2.07 1xreA1 PRO 66 HB3 0.10 0.02 0.11 -0.04 2.02 2.22 1xreA1 PRO 66 HG2 -0.11 0.05 0.08 -0.04 2.03 2.01 1xreA1 PRO 66 HG3 0.08 0.08 0.11 -0.04 2.03 2.25 1xreA1 PRO 66 HD2 -0.15 0.08 0.19 -0.04 3.68 3.75 1xreA1 PRO 66 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 1xreA1 LYS 67 H 0.01 0.18 0.20 -0.55 8.42 8.26 1xreA1 LYS 67 HA -0.01 0.12 0.41 -0.75 4.32 4.08 1xreA1 LYS 67 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1xreA1 LYS 67 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1xreA1 LYS 67 HG2 0.01 0.03 0.12 -0.04 1.46 1.58 1xreA1 LYS 67 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 1xreA1 LYS 67 HD2 0.00 -0.07 0.08 -0.04 1.69 1.65 1xreA1 LYS 67 HD3 -0.00 0.14 0.00 -0.04 1.68 1.77 1xreA1 LYS 67 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1xreA1 LYS 67 HE3 0.00 -0.05 0.03 -0.04 2.99 2.94 1xreA1 GLU 68 H 0.03 0.08 -0.16 -0.55 8.60 8.00 1xreA1 GLU 68 HA 0.03 0.07 0.46 -0.75 4.29 4.10 1xreA1 GLU 68 HB2 0.12 0.07 -0.14 -0.04 2.09 2.10 1xreA1 GLU 68 HB3 0.09 0.03 0.08 -0.04 1.99 2.15 1xreA1 GLU 68 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 1xreA1 GLU 68 HG3 0.06 -0.03 0.06 -0.04 2.34 2.40 1xreA1 ILE 69 H -0.06 0.44 -0.45 -0.55 8.25 7.63 1xreA1 ILE 69 HA -0.02 0.20 1.05 -0.75 4.18 4.66 1xreA1 ILE 69 HB -0.12 -0.05 0.06 -0.04 1.89 1.73 1xreA1 ILE 69 HG12 -0.33 0.01 -0.02 -0.04 1.49 1.11 1xreA1 ILE 69 HG13 -0.18 0.01 -0.31 -0.04 1.21 0.68 1xreA1 ILE 69 HG23 -0.13 0.03 -0.15 -0.04 0.93 0.64 1xreA1 ILE 69 HD13 -0.75 0.01 -0.06 -0.04 0.88 0.03 1xreA1 VAL 70 H -0.04 0.33 0.01 -0.55 8.24 7.99 1xreA1 VAL 70 HA -0.04 0.08 0.37 -0.75 4.13 3.79 1xreA1 VAL 70 HB -0.03 0.17 0.02 -0.04 2.12 2.24 1xreA1 VAL 70 HG13 -0.01 0.03 0.07 -0.04 0.97 1.03 1xreA1 VAL 70 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1xreA1 THR 71 H 0.00 0.20 -0.20 -0.55 8.28 7.73 1xreA1 THR 71 HA 0.02 0.07 0.36 -0.75 4.39 4.08 1xreA1 THR 71 HB 0.02 0.02 0.06 -0.04 4.32 4.39 1xreA1 THR 71 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1xreA1 ALA 72 H 0.02 0.16 -0.17 -0.55 8.40 7.86 1xreA1 ALA 72 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1xreA1 ALA 72 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 1xreA1 VAL 73 H -0.00 0.60 -0.26 -0.55 8.24 8.03 1xreA1 VAL 73 HA 0.00 -0.00 0.55 -0.75 4.13 3.93 1xreA1 VAL 73 HB -0.02 0.10 0.08 -0.04 2.12 2.24 1xreA1 VAL 73 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1xreA1 VAL 73 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1xreA1 ARG 74 H -0.00 0.73 0.03 -0.55 8.46 8.66 1xreA1 ARG 74 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1xreA1 ARG 74 HB2 -0.01 0.05 0.12 -0.04 1.90 2.03 1xreA1 ARG 74 HB3 0.02 0.06 0.21 -0.04 1.80 2.04 1xreA1 ARG 74 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 1xreA1 ARG 74 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1xreA1 ARG 74 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1xreA1 ARG 74 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1xreA1 ASN 75 H 0.04 0.65 -0.11 -0.55 8.53 8.56 1xreA1 ASN 75 HA 0.06 -0.01 0.30 -0.75 4.76 4.36 1xreA1 ASN 75 HB2 0.09 0.08 0.12 -0.04 2.88 3.13 1xreA1 ASN 75 HB3 0.15 -0.05 -0.01 -0.04 2.79 2.84 1xreA1 ASN 75 HD21 0.08 -0.03 -0.04 -0.04 7.03 7.01 1xreA1 ASN 75 HD22 0.10 -0.00 -0.07 -0.04 7.74 7.73 1xreA1 ASN 76 H 0.06 0.65 0.02 -0.55 8.53 8.71 1xreA1 ASN 76 HA 0.13 0.02 0.57 -0.75 4.76 4.73 1xreA1 ASN 76 HB2 0.07 0.18 0.12 -0.04 2.88 3.21 1xreA1 ASN 76 HB3 0.13 0.17 0.13 -0.04 2.79 3.19 1xreA1 ASN 76 HD21 0.10 -0.06 0.01 -0.04 7.03 7.03 1xreA1 ASN 76 HD22 0.08 0.22 0.10 -0.04 7.74 8.10 1xreA1 GLY 77 H -0.00 0.37 0.05 -0.55 8.43 8.30 1xreA1 GLY 77 HA2 -0.07 -0.01 0.58 -0.51 4.01 4.00 1xreA1 GLY 77 HA3 -0.06 0.19 0.34 -0.51 4.01 3.97 1xreA1 GLY 78 H -0.04 0.48 -0.28 -0.55 8.43 8.05 1xreA1 GLY 78 HA2 -0.03 -0.08 0.44 -0.51 4.01 3.83 1xreA1 GLY 78 HA3 -0.04 0.37 0.39 -0.51 4.01 4.22 1xreA1 GLY 79 H -0.20 0.38 -0.29 -0.55 8.43 7.78 1xreA1 GLY 79 HA2 -0.38 -0.03 0.36 -0.51 4.01 3.44 1xreA1 GLY 79 HA3 -1.04 0.03 0.34 -0.51 4.01 2.82 1xreA1 HIS 80 H 0.08 0.61 -0.20 -0.55 8.41 8.35 1xreA1 HIS 80 HA 0.19 -0.01 0.41 -0.75 4.63 4.47 1xreA1 HIS 80 HB2 0.05 0.06 0.04 -0.04 3.26 3.37 1xreA1 HIS 80 HB3 -0.06 0.08 0.16 -0.04 3.20 3.34 1xreA1 HIS 80 HD2 -0.39 -0.03 -0.01 -0.04 6.97 6.49 1xreA1 HIS 80 HE1 0.19 0.11 0.10 -0.04 7.75 8.10 1xreA1 TYR 81 H 0.07 0.68 -0.12 -0.55 8.29 8.36 1xreA1 TYR 81 HA -0.18 -0.03 0.32 -0.75 4.56 3.92 1xreA1 TYR 81 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 1xreA1 TYR 81 HB3 -0.10 0.12 0.13 -0.04 2.98 3.09 1xreA1 TYR 81 HD2 -0.03 0.00 -0.16 -0.04 7.15 6.91 1xreA1 TYR 81 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 1xreA1 CYS 82 H -0.06 0.75 -0.06 -0.55 8.50 8.58 1xreA1 CYS 82 HA -0.22 0.00 0.27 -0.75 4.58 3.88 1xreA1 CYS 82 HB2 -0.49 0.05 0.08 -0.04 2.97 2.57 1xreA1 CYS 82 HB3 -1.29 -0.09 -0.07 -0.04 2.97 1.49 1xreA1 HIS 83 H -0.31 0.55 -0.15 -0.55 8.41 7.96 1xreA1 HIS 83 HA -0.69 -0.02 0.46 -0.75 4.63 3.64 1xreA1 HIS 83 HB2 -0.96 0.20 0.16 -0.04 3.26 2.62 1xreA1 HIS 83 HB3 -0.67 -0.05 0.03 -0.04 3.20 2.46 1xreA1 HIS 83 HD2 -0.57 -0.02 -0.02 -0.04 6.97 6.31 1xreA1 HIS 83 HE1 -0.20 -0.04 -0.03 -0.04 7.75 7.43 1xreA1 SER 84 H -0.25 0.55 -0.13 -0.55 8.46 8.08 1xreA1 SER 84 HA 0.26 0.00 0.37 -0.75 4.49 4.37 1xreA1 SER 84 HB2 -0.21 0.09 0.15 -0.04 3.95 3.95 1xreA1 SER 84 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 1xreA1 LEU 85 H -0.33 0.49 -0.21 -0.55 8.37 7.76 1xreA1 LEU 85 HA -0.10 0.03 0.46 -0.75 4.35 3.98 1xreA1 LEU 85 HB2 -0.42 0.09 0.07 -0.04 1.64 1.34 1xreA1 LEU 85 HB3 -0.20 0.05 -0.00 -0.04 1.64 1.44 1xreA1 LEU 85 HG -0.09 0.02 -0.09 -0.04 1.64 1.44 1xreA1 LEU 85 HD13 0.15 -0.02 -0.28 -0.04 0.93 0.74 1xreA1 LEU 85 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1xreA1 PHE 86 H -0.25 0.48 -0.17 -0.55 8.34 7.85 1xreA1 PHE 86 HA -0.19 0.02 0.36 -0.75 4.62 4.06 1xreA1 PHE 86 HB2 -0.53 0.10 0.12 -0.04 3.15 2.80 1xreA1 PHE 86 HB3 -1.01 0.09 0.19 -0.04 3.06 2.30 1xreA1 PHE 86 HD2 -0.70 0.11 -0.00 -0.04 7.28 6.65 1xreA1 PHE 86 HE2 -0.01 0.01 0.05 -0.04 7.38 7.39 1xreA1 PHE 86 HZ 0.30 0.05 0.03 -0.04 7.32 7.66 1xreA1 TRP 87 H -0.40 0.60 -0.16 -0.55 7.97 7.47 1xreA1 TRP 87 HA -0.01 -0.02 0.29 -0.75 4.62 4.12 1xreA1 TRP 87 HB2 0.05 0.11 0.05 -0.04 3.23 3.40 1xreA1 TRP 87 HB3 -0.01 -0.13 0.07 -0.04 3.23 3.13 1xreA1 TRP 87 HD1 0.30 0.01 -0.07 -0.04 7.22 7.41 1xreA1 TRP 87 HE1 0.92 -0.05 -0.08 -0.04 10.20 10.95 1xreA1 TRP 87 HE3 0.00 0.03 -0.10 -0.04 7.59 7.48 1xreA1 TRP 87 HZ2 0.13 0.04 -0.19 -0.04 7.44 7.38 1xreA1 TRP 87 HZ3 0.16 -0.02 -0.07 -0.04 7.13 7.16 1xreA1 TRP 87 HH2 -0.43 -0.09 -0.16 -0.04 7.19 6.46 1xreA1 GLU 88 H 0.11 0.35 -0.28 -0.55 8.60 8.23 1xreA1 GLU 88 HA 0.13 0.01 0.48 -0.75 4.29 4.15 1xreA1 GLU 88 HB2 0.03 0.12 0.16 -0.04 2.09 2.36 1xreA1 GLU 88 HB3 0.05 -0.10 0.08 -0.04 1.99 1.97 1xreA1 GLU 88 HG2 0.09 -0.08 0.05 -0.04 2.34 2.36 1xreA1 GLU 88 HG3 0.11 0.32 0.15 -0.04 2.34 2.88 1xreA1 VAL 89 H 0.00 0.45 -0.13 -0.55 8.24 8.02 1xreA1 VAL 89 HA -0.08 0.07 0.76 -0.75 4.13 4.14 1xreA1 VAL 89 HB -0.14 -0.14 0.24 -0.04 2.12 2.05 1xreA1 VAL 89 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.93 1xreA1 VAL 89 HG23 0.05 0.00 0.07 -0.04 0.95 1.03 1xreA1 MET 90 H 0.00 0.36 -0.34 -0.55 8.47 7.94 1xreA1 MET 90 HA -0.30 0.22 0.86 -0.75 4.52 4.55 1xreA1 MET 90 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 1xreA1 MET 90 HB3 -0.23 -0.05 0.05 -0.04 2.03 1.76 1xreA1 MET 90 HG2 -0.28 0.01 -0.14 -0.04 2.63 2.17 1xreA1 MET 90 HG3 -0.25 0.21 -0.10 -0.04 2.56 2.37 1xreA1 MET 90 HE3 -0.35 -0.00 -0.12 -0.04 2.10 1.59 1xreA1 SER 91 H -0.26 0.55 0.26 -0.55 8.46 8.47 1xreA1 SER 91 HA -0.23 0.13 0.67 -0.75 4.49 4.32 1xreA1 SER 91 HB2 -0.06 0.07 -0.27 -0.04 3.95 3.64 1xreA1 SER 91 HB3 -0.11 0.03 -0.22 -0.04 3.93 3.58 1xreA1 PRO 92 HA -0.08 0.25 0.78 -0.51 4.44 4.88 1xreA1 PRO 92 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.26 1xreA1 PRO 92 HB3 -0.05 0.15 0.24 -0.04 2.02 2.33 1xreA1 PRO 92 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1xreA1 PRO 92 HG3 0.03 -0.06 0.10 -0.04 2.03 2.06 1xreA1 PRO 92 HD2 -0.04 0.11 0.20 -0.04 3.68 3.92 1xreA1 PRO 92 HD3 -0.47 0.08 0.03 -0.04 3.65 3.25 1xreA1 ARG 93 H -0.04 0.04 -0.31 -0.55 8.46 7.60 1xreA1 ARG 93 HA -0.00 0.27 0.79 -0.75 4.34 4.65 1xreA1 ARG 93 HB2 0.01 -0.00 0.17 -0.04 1.90 2.04 1xreA1 ARG 93 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 1xreA1 ARG 93 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1xreA1 ARG 93 HG3 0.01 -0.03 0.09 -0.04 1.67 1.70 1xreA1 ARG 93 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1xreA1 ARG 93 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 1xreA1 GLY 94 H -0.06 0.31 -0.31 -0.55 8.43 7.81 1xreA1 GLY 94 HA2 -0.03 0.04 0.79 -0.51 4.01 4.29 1xreA1 GLY 94 HA3 -0.14 0.10 -0.01 -0.51 4.01 3.44 1xreA1 GLY 95 H -0.13 0.46 0.06 -0.55 8.43 8.27 1xreA1 GLY 95 HA2 0.05 0.20 0.40 -0.51 4.01 4.15 1xreA1 GLY 95 HA3 0.04 0.13 0.74 -0.51 4.01 4.41 1xreA1 GLY 96 H 0.16 0.05 0.13 -0.55 8.43 8.23 1xreA1 GLY 96 HA2 0.08 -0.04 0.33 -0.51 4.01 3.87 1xreA1 GLY 96 HA3 0.06 0.07 0.43 -0.51 4.01 4.06 1xreA1 GLU 97 H -0.14 0.08 0.15 -0.55 8.60 8.14 1xreA1 GLU 97 HA -0.95 0.11 0.50 -0.75 4.29 3.19 1xreA1 GLU 97 HB2 -0.31 0.03 0.01 -0.04 2.09 1.79 1xreA1 GLU 97 HB3 -0.52 0.01 0.09 -0.04 1.99 1.53 1xreA1 GLU 97 HG2 -0.08 -0.04 0.00 -0.04 2.34 2.18 1xreA1 GLU 97 HG3 -0.09 -0.08 0.02 -0.04 2.34 2.14 1xreA1 PRO 98 HA -1.35 0.04 0.49 -0.51 4.44 3.11 1xreA1 PRO 98 HB2 -0.63 -0.05 -0.04 -0.04 2.28 1.51 1xreA1 PRO 98 HB3 -0.93 0.03 0.02 -0.04 2.02 1.11 1xreA1 PRO 98 HG2 -0.91 -0.01 0.05 -0.04 2.03 1.12 1xreA1 PRO 98 HG3 -2.57 0.09 0.04 -0.04 2.03 -0.44 1xreA1 PRO 98 HD2 -1.29 0.02 0.20 -0.04 3.68 2.57 1xreA1 PRO 98 HD3 -3.18 0.18 0.21 -0.04 3.65 0.82 1xreA1 ASN 99 H -0.17 0.15 0.19 -0.55 8.53 8.15 1xreA1 ASN 99 HA -0.14 0.19 0.77 -0.75 4.76 4.82 1xreA1 ASN 99 HB2 -0.03 -0.07 0.12 -0.04 2.88 2.86 1xreA1 ASN 99 HB3 -0.07 0.13 -0.01 -0.04 2.79 2.79 1xreA1 ASN 99 HD21 0.13 -0.11 -0.10 -0.04 7.03 6.92 1xreA1 ASN 99 HD22 0.03 0.17 -0.04 -0.04 7.74 7.86 1xreA1 GLY 100 H -0.03 0.16 0.13 -0.55 8.43 8.14 1xreA1 GLY 100 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 1xreA1 GLY 100 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1xreA1 ASP 101 H 0.06 0.20 0.20 -0.55 8.40 8.31 1xreA1 ASP 101 HA 0.03 0.09 0.28 -0.75 4.63 4.27 1xreA1 ASP 101 HB2 0.16 0.03 0.17 -0.04 2.71 3.02 1xreA1 ASP 101 HB3 0.18 0.06 0.02 -0.04 2.70 2.92 1xreA1 VAL 102 H 0.02 0.15 -0.16 -0.55 8.24 7.70 1xreA1 VAL 102 HA -0.37 0.09 0.33 -0.75 4.13 3.42 1xreA1 VAL 102 HB -0.03 0.03 0.06 -0.04 2.12 2.14 1xreA1 VAL 102 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 1xreA1 VAL 102 HG23 -0.23 0.02 -0.06 -0.04 0.95 0.64 1xreA1 ALA 103 H -0.09 0.36 -0.48 -0.55 8.40 7.64 1xreA1 ALA 103 HA -0.20 0.01 0.30 -0.75 4.34 3.70 1xreA1 ALA 103 HB3 -0.16 0.03 -0.27 -0.04 1.41 0.97 1xreA1 LYS 104 H -0.05 0.32 -0.41 -0.55 8.42 7.72 1xreA1 LYS 104 HA -0.01 0.05 0.35 -0.75 4.32 3.97 1xreA1 LYS 104 HB2 -0.00 0.19 0.13 -0.04 1.87 2.15 1xreA1 LYS 104 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1xreA1 LYS 104 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1xreA1 LYS 104 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.46 1xreA1 LYS 104 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1xreA1 LYS 104 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1xreA1 LYS 104 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1xreA1 LYS 104 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.83 1xreA1 VAL 105 H -0.06 0.27 -0.10 -0.55 8.24 7.81 1xreA1 VAL 105 HA 0.05 0.06 0.42 -0.75 4.13 3.91 1xreA1 VAL 105 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1xreA1 VAL 105 HG13 -0.49 0.01 0.04 -0.04 0.97 0.49 1xreA1 VAL 105 HG23 0.25 0.01 -0.00 -0.04 0.95 1.16 1xreA1 ILE 106 H 0.03 0.53 -0.30 -0.55 8.25 7.96 1xreA1 ILE 106 HA 0.38 0.03 0.36 -0.75 4.18 4.20 1xreA1 ILE 106 HB -0.00 0.11 0.11 -0.04 1.89 2.06 1xreA1 ILE 106 HG12 0.16 -0.03 -0.05 -0.04 1.49 1.53 1xreA1 ILE 106 HG13 0.10 0.03 -0.05 -0.04 1.21 1.26 1xreA1 ILE 106 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.76 1xreA1 ILE 106 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 1xreA1 ASP 107 H 0.06 0.53 -0.17 -0.55 8.40 8.27 1xreA1 ASP 107 HA 0.09 -0.08 0.01 -0.75 4.63 3.89 1xreA1 ASP 107 HB2 0.03 0.12 0.12 -0.04 2.71 2.94 1xreA1 ASP 107 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 1xreA1 TYR 108 H 0.13 0.41 -0.31 -0.55 8.29 7.97 1xreA1 TYR 108 HA -0.14 0.01 0.36 -0.75 4.56 4.03 1xreA1 TYR 108 HB2 -0.15 0.02 0.12 -0.04 3.06 3.00 1xreA1 TYR 108 HB3 -0.34 0.13 0.16 -0.04 2.98 2.89 1xreA1 TYR 108 HD2 -1.02 0.01 -0.15 -0.04 7.15 5.95 1xreA1 TYR 108 HE2 -0.25 -0.02 -0.02 -0.04 6.85 6.52 1xreA1 TYR 109 H 0.20 0.44 -0.13 -0.55 8.29 8.25 1xreA1 TYR 109 HA -0.06 0.13 0.65 -0.75 4.56 4.52 1xreA1 TYR 109 HB2 -0.06 0.03 0.14 -0.04 3.06 3.13 1xreA1 TYR 109 HB3 -0.45 0.07 0.11 -0.04 2.98 2.68 1xreA1 TYR 109 HD2 0.06 0.12 0.09 -0.04 7.15 7.37 1xreA1 TYR 109 HE2 0.05 0.04 0.03 -0.04 6.85 6.93 1xreA1 PHE 110 H 0.22 0.51 -0.05 -0.55 8.34 8.47 1xreA1 PHE 110 HA 0.06 0.20 0.89 -0.75 4.62 5.02 1xreA1 PHE 110 HB2 0.08 0.10 -0.04 -0.04 3.15 3.24 1xreA1 PHE 110 HB3 0.04 -0.15 0.06 -0.04 3.06 2.97 1xreA1 PHE 110 HD2 0.12 0.05 -0.03 -0.04 7.28 7.38 1xreA1 PHE 110 HE2 0.12 -0.04 -0.11 -0.04 7.38 7.31 1xreA1 PHE 110 HZ 0.11 -0.08 -0.32 -0.04 7.32 6.98 1xreA1 ASN 111 H 0.04 0.40 -0.17 -0.55 8.53 8.25 1xreA1 ASN 111 HA -0.01 0.23 0.46 -0.75 4.76 4.68 1xreA1 ASN 111 HB2 -0.02 0.02 -0.10 -0.04 2.88 2.74 1xreA1 ASN 111 HB3 0.02 0.06 0.26 -0.04 2.79 3.08 1xreA1 ASN 111 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.91 1xreA1 ASN 111 HD22 -0.05 0.05 0.01 -0.04 7.74 7.70 1xreA1 THR 112 H 0.07 0.56 -0.05 -0.55 8.28 8.31 1xreA1 THR 112 HA 0.03 0.23 0.75 -0.75 4.39 4.65 1xreA1 THR 112 HB -0.01 -0.11 0.13 -0.04 4.32 4.29 1xreA1 THR 112 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1xreA1 PHE 113 H 0.10 0.23 0.10 -0.55 8.34 8.21 1xreA1 PHE 113 HA -0.14 0.11 0.53 -0.75 4.62 4.37 1xreA1 PHE 113 HB2 -0.21 0.07 0.13 -0.04 3.15 3.10 1xreA1 PHE 113 HB3 -0.17 -0.01 0.12 -0.04 3.06 2.96 1xreA1 PHE 113 HD2 -0.21 -0.02 -0.01 -0.04 7.28 7.00 1xreA1 PHE 113 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 1xreA1 PHE 113 HZ 0.27 0.10 -0.02 -0.04 7.32 7.63 1xreA1 ASP 114 H -0.11 0.12 -0.09 -0.55 8.40 7.77 1xreA1 ASP 114 HA -0.56 0.10 0.39 -0.75 4.63 3.80 1xreA1 ASP 114 HB2 -0.12 -0.02 0.06 -0.04 2.71 2.59 1xreA1 ASP 114 HB3 -0.17 0.06 -0.04 -0.04 2.70 2.50 1xreA1 ASN 115 H -0.10 0.10 -0.41 -0.55 8.53 7.57 1xreA1 ASN 115 HA -0.08 0.05 0.50 -0.75 4.76 4.47 1xreA1 ASN 115 HB2 0.00 -0.09 0.14 -0.04 2.88 2.89 1xreA1 ASN 115 HB3 0.08 0.28 0.20 -0.04 2.79 3.31 1xreA1 ASN 115 HD21 0.14 -0.05 0.03 -0.04 7.03 7.10 1xreA1 ASN 115 HD22 0.19 0.43 0.17 -0.04 7.74 8.49 1xreA1 LEU 116 H -0.16 0.34 -0.09 -0.55 8.37 7.92 1xreA1 LEU 116 HA -0.55 0.05 0.49 -0.75 4.35 3.59 1xreA1 LEU 116 HB2 -0.50 0.02 0.08 -0.04 1.64 1.19 1xreA1 LEU 116 HB3 -0.23 0.12 0.17 -0.04 1.64 1.65 1xreA1 LEU 116 HG 0.02 -0.00 -0.43 -0.04 1.64 1.19 1xreA1 LEU 116 HD13 -0.64 -0.01 -0.03 -0.04 0.93 0.20 1xreA1 LEU 116 HD23 0.23 -0.00 -0.07 -0.04 0.89 1.01 1xreA1 LYS 117 H -0.68 0.59 -0.13 -0.55 8.42 7.65 1xreA1 LYS 117 HA -0.73 0.01 0.39 -0.75 4.32 3.23 1xreA1 LYS 117 HB2 -0.83 0.08 0.15 -0.04 1.87 1.24 1xreA1 LYS 117 HB3 -1.15 -0.01 -0.01 -0.04 1.79 0.57 1xreA1 LYS 117 HG2 -2.01 -0.03 0.01 -0.04 1.46 -0.61 1xreA1 LYS 117 HG3 -2.28 0.06 -0.05 -0.04 1.46 -0.85 1xreA1 LYS 117 HD2 -2.05 0.01 -0.01 -0.04 1.69 -0.39 1xreA1 LYS 117 HD3 -0.82 0.02 -0.05 -0.04 1.68 0.79 1xreA1 LYS 117 HE2 -0.58 -0.06 -0.03 -0.04 2.99 2.27 1xreA1 LYS 117 HE3 -0.81 0.01 -0.02 -0.04 2.99 2.13 1xreA1 ASP 118 H -0.27 0.57 -0.12 -0.55 8.40 8.04 1xreA1 ASP 118 HA -0.08 0.00 0.45 -0.75 4.63 4.24 1xreA1 ASP 118 HB2 -0.07 0.12 0.18 -0.04 2.71 2.90 1xreA1 ASP 118 HB3 -0.04 -0.04 -0.02 -0.04 2.70 2.56 1xreA1 GLN 119 H -0.03 0.57 -0.15 -0.55 8.47 8.31 1xreA1 GLN 119 HA 0.06 0.02 0.47 -0.75 4.36 4.15 1xreA1 GLN 119 HB2 0.08 0.07 0.16 -0.04 2.15 2.42 1xreA1 GLN 119 HB3 0.16 -0.05 0.03 -0.04 2.02 2.13 1xreA1 GLN 119 HG2 0.09 -0.06 0.01 -0.04 2.40 2.41 1xreA1 GLN 119 HG3 0.09 0.18 0.10 -0.04 2.39 2.71 1xreA1 GLN 119 HE21 0.14 0.03 0.01 -0.04 6.97 7.11 1xreA1 GLN 119 HE22 0.11 -0.04 0.01 -0.04 7.69 7.72 1xreA1 LEU 120 H 0.09 0.68 -0.03 -0.55 8.37 8.57 1xreA1 LEU 120 HA 0.12 0.03 0.43 -0.75 4.35 4.18 1xreA1 LEU 120 HB2 0.23 0.02 0.02 -0.04 1.64 1.86 1xreA1 LEU 120 HB3 0.53 0.07 0.05 -0.04 1.64 2.25 1xreA1 LEU 120 HG 0.06 -0.01 -0.28 -0.04 1.64 1.37 1xreA1 LEU 120 HD13 0.05 0.01 -0.24 -0.04 0.93 0.71 1xreA1 LEU 120 HD23 0.24 -0.00 -0.22 -0.04 0.89 0.87 1xreA1 SER 121 H 0.23 0.59 -0.17 -0.55 8.46 8.56 1xreA1 SER 121 HA 0.14 -0.01 0.32 -0.75 4.49 4.18 1xreA1 SER 121 HB2 0.09 0.13 0.14 -0.04 3.95 4.27 1xreA1 SER 121 HB3 0.11 -0.08 -0.05 -0.04 3.93 3.87 1xreA1 LYS 122 H 0.06 0.54 -0.24 -0.55 8.42 8.23 1xreA1 LYS 122 HA 0.02 -0.02 0.46 -0.75 4.32 4.03 1xreA1 LYS 122 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 1xreA1 LYS 122 HB3 0.04 0.12 0.15 -0.04 1.79 2.06 1xreA1 LYS 122 HG2 0.03 -0.00 -0.24 -0.04 1.46 1.21 1xreA1 LYS 122 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1xreA1 LYS 122 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1xreA1 LYS 122 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 1xreA1 LYS 122 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1xreA1 LYS 122 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 1xreA1 ALA 123 H 0.06 0.55 -0.14 -0.55 8.40 8.32 1xreA1 ALA 123 HA 0.05 0.01 0.36 -0.75 4.34 3.99 1xreA1 ALA 123 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 1xreA1 ALA 124 H -0.01 0.50 -0.28 -0.55 8.40 8.07 1xreA1 ALA 124 HA -0.08 0.04 0.32 -0.75 4.34 3.86 1xreA1 ALA 124 HB3 -0.17 -0.01 0.01 -0.04 1.41 1.20 1xreA1 ILE 125 H -0.02 0.55 -0.08 -0.55 8.25 8.15 1xreA1 ILE 125 HA -0.05 0.01 0.35 -0.75 4.18 3.74 1xreA1 ILE 125 HB -0.00 0.06 0.16 -0.04 1.89 2.06 1xreA1 ILE 125 HG12 -0.06 -0.11 -0.10 -0.04 1.49 1.18 1xreA1 ILE 125 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 1xreA1 ILE 125 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.77 1xreA1 ILE 125 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 1xreA1 SER 126 H 0.01 0.61 -0.26 -0.55 8.46 8.27 1xreA1 SER 126 HA 0.04 -0.01 0.31 -0.75 4.49 4.08 1xreA1 SER 126 HB2 0.03 0.07 -0.01 -0.04 3.95 4.00 1xreA1 SER 126 HB3 0.03 -0.12 0.05 -0.04 3.93 3.85 1xreA1 ARG 127 H 0.00 0.32 -0.58 -0.55 8.46 7.64 1xreA1 ARG 127 HA 0.04 -0.05 0.51 -0.75 4.34 4.09 1xreA1 ARG 127 HB2 0.01 0.04 -0.00 -0.04 1.90 1.90 1xreA1 ARG 127 HB3 -0.05 0.12 0.01 -0.04 1.80 1.84 1xreA1 ARG 127 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1xreA1 ARG 127 HG3 -0.09 -0.00 -0.54 -0.04 1.67 0.99 1xreA1 ARG 127 HD2 -0.02 -0.02 -0.25 -0.04 3.22 2.89 1xreA1 ARG 127 HD3 0.02 0.04 -0.21 -0.04 3.22 3.03 1xreA1 PHE 128 H 0.16 0.12 0.16 -0.55 8.34 8.23 1xreA1 PHE 128 HA -0.05 0.08 0.53 -0.75 4.62 4.43 1xreA1 PHE 128 HB2 -0.03 0.08 0.10 -0.04 3.15 3.27 1xreA1 PHE 128 HB3 -0.04 -0.05 0.10 -0.04 3.06 3.03 1xreA1 PHE 128 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.17 1xreA1 PHE 128 HE2 -0.03 -0.02 -0.00 -0.04 7.38 7.28 1xreA1 PHE 128 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 1xreA1 GLY 129 H -0.72 0.11 0.19 -0.55 8.43 7.45 1xreA1 GLY 129 HA2 -0.48 -0.05 0.36 -0.51 4.01 3.33 1xreA1 GLY 129 HA3 -0.34 0.05 0.72 -0.51 4.01 3.94 1xreA1 SER 130 H -0.45 0.07 0.20 -0.55 8.46 7.73 1xreA1 SER 130 HA -0.73 0.16 0.56 -0.75 4.49 3.73 1xreA1 SER 130 HB2 -1.16 -0.03 0.17 -0.04 3.95 2.88 1xreA1 SER 130 HB3 -3.11 0.00 0.12 -0.04 3.93 0.90 1xreA1 GLY 131 H -0.55 0.13 0.09 -0.55 8.43 7.55 1xreA1 GLY 131 HA2 0.10 0.14 0.27 -0.51 4.01 4.01 1xreA1 GLY 131 HA3 -0.06 0.29 0.58 -0.51 4.01 4.31 1xreA1 TYR 132 H 0.19 0.56 0.29 -0.55 8.29 8.78 1xreA1 TYR 132 HA -0.30 0.12 1.06 -0.75 4.56 4.68 1xreA1 TYR 132 HB2 -0.13 -0.01 -0.01 -0.04 3.06 2.87 1xreA1 TYR 132 HB3 -1.09 0.07 -0.01 -0.04 2.98 1.91 1xreA1 TYR 132 HD2 -0.31 0.06 -0.29 -0.04 7.15 6.57 1xreA1 TYR 132 HE2 -0.42 0.04 -0.07 -0.04 6.85 6.37 1xreA1 GLY 133 H -0.37 0.48 0.33 -0.55 8.43 8.32 1xreA1 GLY 133 HA2 -0.01 0.26 0.96 -0.51 4.01 4.70 1xreA1 GLY 133 HA3 -0.18 -0.00 0.34 -0.51 4.01 3.66 1xreA1 TRP 134 H 0.22 0.73 0.36 -0.55 7.97 8.73 1xreA1 TRP 134 HA 0.01 0.25 1.08 -0.75 4.62 5.20 1xreA1 TRP 134 HB2 0.03 -0.06 -0.12 -0.04 3.23 3.04 1xreA1 TRP 134 HB3 0.03 0.04 -0.14 -0.04 3.23 3.12 1xreA1 TRP 134 HD1 0.03 0.03 -0.43 -0.04 7.22 6.81 1xreA1 TRP 134 HE1 0.04 0.02 -0.17 -0.04 10.20 10.05 1xreA1 TRP 134 HE3 0.01 0.05 -0.06 -0.04 7.59 7.55 1xreA1 TRP 134 HZ2 -0.33 0.18 -0.07 -0.04 7.44 7.17 1xreA1 TRP 134 HZ3 0.03 0.00 -0.11 -0.04 7.13 7.01 1xreA1 TRP 134 HH2 -0.14 -0.02 -0.10 -0.04 7.19 6.89 1xreA1 LEU 135 H 0.26 0.60 0.32 -0.55 8.37 9.00 1xreA1 LEU 135 HA 0.24 0.29 0.86 -0.75 4.35 4.99 1xreA1 LEU 135 HB2 0.23 -0.01 0.05 -0.04 1.64 1.87 1xreA1 LEU 135 HB3 0.24 -0.09 0.16 -0.04 1.64 1.90 1xreA1 LEU 135 HG 0.23 0.03 -0.24 -0.04 1.64 1.62 1xreA1 LEU 135 HD13 0.24 0.05 -0.06 -0.04 0.93 1.11 1xreA1 LEU 135 HD23 0.29 -0.02 -0.12 -0.04 0.89 1.01 1xreA1 VAL 136 H 0.19 0.68 0.27 -0.55 8.24 8.84 1xreA1 VAL 136 HA 0.15 0.22 1.01 -0.75 4.13 4.76 1xreA1 VAL 136 HB 0.02 0.00 -0.28 -0.04 2.12 1.83 1xreA1 VAL 136 HG13 0.04 -0.03 -0.46 -0.04 0.97 0.48 1xreA1 VAL 136 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 1xreA1 LEU 137 H 0.08 0.64 0.25 -0.55 8.37 8.80 1xreA1 LEU 137 HA 0.07 0.25 0.75 -0.75 4.35 4.67 1xreA1 LEU 137 HB2 0.17 -0.03 -0.02 -0.04 1.64 1.71 1xreA1 LEU 137 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 1xreA1 LEU 137 HG 0.05 0.08 -0.33 -0.04 1.64 1.40 1xreA1 LEU 137 HD13 0.23 0.00 -0.34 -0.04 0.93 0.79 1xreA1 LEU 137 HD23 0.01 0.00 -0.13 -0.04 0.89 0.74 1xreA1 ASP 138 H -0.02 0.80 -0.02 -0.55 8.40 8.61 1xreA1 ASP 138 HA -0.02 0.18 0.77 -0.75 4.63 4.81 1xreA1 ASP 138 HB2 -0.02 -0.03 -0.19 -0.04 2.71 2.43 1xreA1 ASP 138 HB3 -0.04 -0.00 0.09 -0.04 2.70 2.70 1xreA1 GLY 139 H -0.01 0.28 -0.03 -0.55 8.43 8.13 1xreA1 GLY 139 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 1xreA1 GLY 139 HA3 -0.01 0.02 0.65 -0.51 4.01 4.16 1xreA1 GLU 140 H 0.01 0.14 0.20 -0.55 8.60 8.40 1xreA1 GLU 140 HA 0.05 0.20 0.76 -0.75 4.29 4.55 1xreA1 GLU 140 HB2 0.07 0.01 0.06 -0.04 2.09 2.18 1xreA1 GLU 140 HB3 0.08 -0.01 0.10 -0.04 1.99 2.12 1xreA1 GLU 140 HG2 0.02 0.06 -0.06 -0.04 2.34 2.33 1xreA1 GLU 140 HG3 0.02 -0.04 0.00 -0.04 2.34 2.29 1xreA1 GLU 141 H -0.07 0.34 -0.14 -0.55 8.60 8.18 1xreA1 GLU 141 HA -0.96 0.07 0.41 -0.75 4.29 3.06 1xreA1 GLU 141 HB2 -0.16 -0.06 0.06 -0.04 2.09 1.89 1xreA1 GLU 141 HB3 -0.15 0.16 0.13 -0.04 1.99 2.09 1xreA1 GLU 141 HG2 -0.24 -0.03 -0.46 -0.04 2.34 1.57 1xreA1 GLU 141 HG3 -0.75 0.05 -0.01 -0.04 2.34 1.58 1xreA1 LEU 142 H -1.05 0.14 0.17 -0.55 8.37 7.08 1xreA1 LEU 142 HA 0.03 0.35 0.93 -0.75 4.35 4.90 1xreA1 LEU 142 HB2 0.13 -0.02 0.12 -0.04 1.64 1.83 1xreA1 LEU 142 HB3 0.45 -0.02 -0.07 -0.04 1.64 1.95 1xreA1 LEU 142 HG 0.23 -0.01 -0.09 -0.04 1.64 1.73 1xreA1 LEU 142 HD13 0.14 0.04 -0.17 -0.04 0.93 0.89 1xreA1 LEU 142 HD23 0.19 -0.02 -0.20 -0.04 0.89 0.82 1xreA1 SER 143 H 0.11 0.54 0.28 -0.55 8.46 8.85 1xreA1 SER 143 HA 0.19 0.13 0.59 -0.75 4.49 4.65 1xreA1 SER 143 HB2 0.07 0.05 0.08 -0.04 3.95 4.11 1xreA1 SER 143 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 1xreA1 VAL 144 H 0.24 0.18 0.17 -0.55 8.24 8.28 1xreA1 VAL 144 HA 0.21 0.36 1.01 -0.75 4.13 4.96 1xreA1 VAL 144 HB 0.23 -0.05 0.07 -0.04 2.12 2.34 1xreA1 VAL 144 HG13 0.14 0.02 -0.19 -0.04 0.97 0.90 1xreA1 VAL 144 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.98 1xreA1 MET 145 H 0.23 0.54 0.31 -0.55 8.47 9.00 1xreA1 MET 145 HA 0.12 0.10 0.37 -0.75 4.52 4.36 1xreA1 MET 145 HB2 0.08 0.05 0.11 -0.04 2.15 2.36 1xreA1 MET 145 HB3 0.07 0.09 -0.04 -0.04 2.03 2.12 1xreA1 MET 145 HG2 0.12 -0.05 -0.33 -0.04 2.63 2.33 1xreA1 MET 145 HG3 0.15 -0.02 -0.33 -0.04 2.56 2.31 1xreA1 MET 145 HE3 -0.10 0.01 -0.17 -0.04 2.10 1.79 1xreA1 SER 146 H 0.13 0.20 0.17 -0.55 8.46 8.42 1xreA1 SER 146 HA 0.37 0.21 0.81 -0.75 4.49 5.13 1xreA1 SER 146 HB2 0.10 0.18 0.15 -0.04 3.95 4.34 1xreA1 SER 146 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.89 1xreA1 THR 147 H 0.38 0.45 0.26 -0.55 8.28 8.82 1xreA1 THR 147 HA 0.13 0.16 0.65 -0.75 4.39 4.58 1xreA1 THR 147 HB 0.17 0.00 -0.12 -0.04 4.32 4.33 1xreA1 THR 147 HG23 -0.05 -0.05 -0.43 -0.04 1.22 0.65 1xreA1 PRO 148 HA 0.02 0.33 0.83 -0.51 4.44 5.11 1xreA1 PRO 148 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1xreA1 PRO 148 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1xreA1 PRO 148 HG2 0.06 -0.06 0.08 -0.04 2.03 2.07 1xreA1 PRO 148 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1xreA1 PRO 148 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 1xreA1 PRO 148 HD3 0.06 0.17 0.09 -0.04 3.65 3.93 1xreA1 ASN 149 H -0.09 0.69 0.01 -0.55 8.53 8.59 1xreA1 ASN 149 HA 0.17 -0.05 0.19 -0.75 4.76 4.31 1xreA1 ASN 149 HB2 0.15 0.08 -0.20 -0.04 2.88 2.87 1xreA1 ASN 149 HB3 0.28 -0.02 0.08 -0.04 2.79 3.08 1xreA1 ASN 149 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1xreA1 ASN 149 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 1xreA1 GLN 150 H 0.28 0.08 0.08 -0.55 8.47 8.37 1xreA1 GLN 150 HA 0.36 0.23 0.82 -0.75 4.36 5.01 1xreA1 GLN 150 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1xreA1 GLN 150 HB3 -0.07 -0.07 -0.17 -0.04 2.02 1.67 1xreA1 GLN 150 HG2 0.25 -0.14 -0.16 -0.04 2.40 2.31 1xreA1 GLN 150 HG3 -0.40 0.09 0.03 -0.04 2.39 2.08 1xreA1 GLN 150 HE21 -0.78 -0.02 -0.06 -0.04 6.97 6.06 1xreA1 GLN 150 HE22 -1.21 -0.06 -0.09 -0.04 7.69 6.29 1xreA1 ASP 151 H 0.19 0.48 -0.09 -0.55 8.40 8.44 1xreA1 ASP 151 HA 0.01 0.04 0.58 -0.75 4.63 4.51 1xreA1 ASP 151 HB2 0.09 0.14 0.08 -0.04 2.71 2.98 1xreA1 ASP 151 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.71 1xreA1 THR 152 H -0.14 0.13 0.21 -0.55 8.28 7.94 1xreA1 THR 152 HA -0.41 0.30 0.90 -0.75 4.39 4.43 1xreA1 THR 152 HB -0.54 0.07 0.05 -0.04 4.32 3.85 1xreA1 THR 152 HG23 -0.16 0.04 -0.11 -0.04 1.22 0.94 1xreA1 PRO 153 HA -0.34 0.12 0.49 -0.51 4.44 4.20 1xreA1 PRO 153 HB2 -0.39 0.17 -0.24 -0.04 2.28 1.78 1xreA1 PRO 153 HB3 -0.35 0.02 -0.08 -0.04 2.02 1.57 1xreA1 PRO 153 HG2 -1.06 0.04 -0.15 -0.04 2.03 0.83 1xreA1 PRO 153 HG3 -1.28 0.06 -0.17 -0.04 2.03 0.60 1xreA1 PRO 153 HD2 -1.26 0.12 0.09 -0.04 3.68 2.58 1xreA1 PRO 153 HD3 -2.39 0.18 0.08 -0.04 3.65 1.48 1xreA1 LEU 154 H -0.40 0.05 -0.41 -0.55 8.37 7.07 1xreA1 LEU 154 HA -0.20 0.24 0.29 -0.75 4.35 3.93 1xreA1 LEU 154 HB2 -0.29 -0.01 -0.07 -0.04 1.64 1.23 1xreA1 LEU 154 HB3 -0.21 0.04 -0.05 -0.04 1.64 1.39 1xreA1 LEU 154 HG -0.56 -0.07 -0.00 -0.04 1.64 0.96 1xreA1 LEU 154 HD13 -0.62 -0.00 -0.04 -0.04 0.93 0.22 1xreA1 LEU 154 HD23 -0.18 0.06 0.00 -0.04 0.89 0.73 1xreA1 GLN 155 H -0.20 0.12 -0.18 -0.55 8.47 7.66 1xreA1 GLN 155 HA -0.10 0.11 0.45 -0.75 4.36 4.07 1xreA1 GLN 155 HB2 -0.10 0.05 0.16 -0.04 2.15 2.22 1xreA1 GLN 155 HB3 -0.13 0.06 0.12 -0.04 2.02 2.04 1xreA1 GLN 155 HG2 -0.07 -0.01 -0.05 -0.04 2.40 2.22 1xreA1 GLN 155 HG3 -0.07 0.04 -0.28 -0.04 2.39 2.05 1xreA1 GLN 155 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 1xreA1 GLN 155 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1xreA1 GLU 156 H -0.14 0.25 -0.64 -0.55 8.60 7.52 1xreA1 GLU 156 HA -0.07 0.14 0.73 -0.75 4.29 4.34 1xreA1 GLU 156 HB2 -0.11 0.09 0.02 -0.04 2.09 2.05 1xreA1 GLU 156 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.98 1xreA1 GLU 156 HG2 -0.07 -0.00 -0.09 -0.04 2.34 2.13 1xreA1 GLU 156 HG3 -0.12 -0.03 -0.05 -0.04 2.34 2.09 1xreA1 GLY 157 H -0.09 0.58 -0.17 -0.55 8.43 8.20 1xreA1 GLY 157 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1xreA1 GLY 157 HA3 -0.05 0.02 0.53 -0.51 4.01 4.01 1xreA1 LYS 158 H -0.11 0.28 -0.23 -0.55 8.42 7.80 1xreA1 LYS 158 HA -0.04 0.24 0.80 -0.75 4.32 4.56 1xreA1 LYS 158 HB2 -0.13 -0.07 -0.14 -0.04 1.87 1.49 1xreA1 LYS 158 HB3 -0.05 -0.05 -0.21 -0.04 1.79 1.44 1xreA1 LYS 158 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 1xreA1 LYS 158 HG3 -0.07 0.10 -0.26 -0.04 1.46 1.19 1xreA1 LYS 158 HD2 -0.09 -0.04 -0.13 -0.04 1.69 1.38 1xreA1 LYS 158 HD3 -0.04 -0.04 -0.21 -0.04 1.68 1.36 1xreA1 LYS 158 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.82 1xreA1 LYS 158 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.89 1xreA1 ILE 159 H -0.00 0.60 0.23 -0.55 8.25 8.53 1xreA1 ILE 159 HA -0.02 0.17 0.73 -0.75 4.18 4.31 1xreA1 ILE 159 HB 0.04 -0.08 0.19 -0.04 1.89 2.00 1xreA1 ILE 159 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1xreA1 ILE 159 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.06 1xreA1 ILE 159 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1xreA1 ILE 159 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 1xreA1 PRO 160 HA 0.21 0.14 0.73 -0.51 4.44 5.00 1xreA1 PRO 160 HB2 0.32 0.02 -0.01 -0.04 2.28 2.57 1xreA1 PRO 160 HB3 0.60 0.03 -0.01 -0.04 2.02 2.59 1xreA1 PRO 160 HG2 0.07 -0.01 0.00 -0.04 2.03 2.06 1xreA1 PRO 160 HG3 -0.33 0.01 -0.06 -0.04 2.03 1.61 1xreA1 PRO 160 HD2 0.08 0.09 0.17 -0.04 3.68 3.98 1xreA1 PRO 160 HD3 -0.10 0.34 0.11 -0.04 3.65 3.95 1xreA1 LEU 161 H 0.23 0.61 0.39 -0.55 8.37 9.05 1xreA1 LEU 161 HA 0.16 0.17 0.78 -0.75 4.35 4.70 1xreA1 LEU 161 HB2 0.22 -0.01 -0.07 -0.04 1.64 1.73 1xreA1 LEU 161 HB3 0.22 -0.05 -0.02 -0.04 1.64 1.75 1xreA1 LEU 161 HG 0.20 0.06 -0.18 -0.04 1.64 1.67 1xreA1 LEU 161 HD13 0.28 -0.02 -0.20 -0.04 0.93 0.95 1xreA1 LEU 161 HD23 0.20 0.04 -0.37 -0.04 0.89 0.72 1xreA1 LEU 162 H 0.23 0.35 0.28 -0.55 8.37 8.69 1xreA1 LEU 162 HA 0.07 0.16 0.69 -0.75 4.35 4.52 1xreA1 LEU 162 HB2 0.11 0.07 -0.24 -0.04 1.64 1.54 1xreA1 LEU 162 HB3 0.19 -0.10 0.00 -0.04 1.64 1.69 1xreA1 LEU 162 HG 0.19 0.02 -0.22 -0.04 1.64 1.59 1xreA1 LEU 162 HD13 -0.11 0.00 0.05 -0.04 0.93 0.84 1xreA1 LEU 162 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.88 1xreA1 VAL 163 H 0.04 0.31 0.14 -0.55 8.24 8.18 1xreA1 VAL 163 HA -0.42 0.31 0.86 -0.75 4.13 4.13 1xreA1 VAL 163 HB -0.59 -0.02 -0.19 -0.04 2.12 1.28 1xreA1 VAL 163 HG13 -0.23 0.01 -0.15 -0.04 0.97 0.56 1xreA1 VAL 163 HG23 -1.73 0.00 -0.11 -0.04 0.95 -0.92 1xreA1 ILE 164 H -0.61 0.66 0.29 -0.55 8.25 8.04 1xreA1 ILE 164 HA -0.72 0.15 0.75 -0.75 4.18 3.61 1xreA1 ILE 164 HB -2.40 0.04 -0.05 -0.04 1.89 -0.56 1xreA1 ILE 164 HG12 -0.65 0.03 -0.38 -0.04 1.49 0.45 1xreA1 ILE 164 HG13 -1.41 0.01 0.02 -0.04 1.21 -0.21 1xreA1 ILE 164 HG23 -0.64 -0.02 0.01 -0.04 0.93 0.24 1xreA1 ILE 164 HD13 -1.12 -0.00 -0.09 -0.04 0.88 -0.37 1xreA1 ASP 165 H -1.05 0.19 0.08 -0.55 8.40 7.07 1xreA1 ASP 165 HA -0.92 0.13 0.75 -0.75 4.63 3.84 1xreA1 ASP 165 HB2 -1.28 0.04 0.07 -0.04 2.71 1.50 1xreA1 ASP 165 HB3 -0.80 0.02 0.18 -0.04 2.70 2.05 1xreA1 VAL 166 H -0.43 0.60 0.37 -0.55 8.24 8.23 1xreA1 VAL 166 HA 0.02 0.21 0.87 -0.75 4.13 4.48 1xreA1 VAL 166 HB -0.03 0.01 0.13 -0.04 2.12 2.18 1xreA1 VAL 166 HG13 -0.13 -0.02 -0.26 -0.04 0.97 0.52 1xreA1 VAL 166 HG23 -0.17 0.05 -0.14 -0.04 0.95 0.65 1xreA1 TRP 167 H -0.09 0.11 0.07 -0.55 7.97 7.51 1xreA1 TRP 167 HA -0.37 0.05 0.71 -0.75 4.62 4.25 1xreA1 TRP 167 HB2 -1.04 0.00 0.06 -0.04 3.23 2.22 1xreA1 TRP 167 HB3 -0.94 -0.13 0.03 -0.04 3.23 2.16 1xreA1 TRP 167 HD1 -0.77 0.18 0.16 -0.04 7.22 6.75 1xreA1 TRP 167 HE1 -0.11 0.54 -0.09 -0.04 10.20 10.49 1xreA1 TRP 167 HE3 -0.02 -0.08 0.02 -0.04 7.59 7.46 1xreA1 TRP 167 HZ2 0.08 -0.10 -0.21 -0.04 7.44 7.16 1xreA1 TRP 167 HZ3 0.14 0.01 -0.00 -0.04 7.13 7.23 1xreA1 TRP 167 HH2 0.15 0.02 -0.03 -0.04 7.19 7.29 1xreA1 GLU 168 H -0.31 0.15 0.14 -0.55 8.60 8.04 1xreA1 GLU 168 HA -1.09 0.18 0.35 -0.75 4.29 2.97 1xreA1 GLU 168 HB2 -0.29 -0.03 0.12 -0.04 2.09 1.84 1xreA1 GLU 168 HB3 -0.38 -0.02 0.04 -0.04 1.99 1.59 1xreA1 GLU 168 HG2 -0.19 0.06 0.02 -0.04 2.34 2.20 1xreA1 GLU 168 HG3 -0.23 0.09 0.07 -0.04 2.34 2.22 1xreA1 HIS 169 H -0.26 0.10 -0.23 -0.55 8.41 7.46 1xreA1 HIS 169 HA -0.16 0.02 0.37 -0.75 4.63 4.10 1xreA1 HIS 169 HB2 -0.34 0.02 0.03 -0.04 3.26 2.93 1xreA1 HIS 169 HB3 -0.18 0.00 0.05 -0.04 3.20 3.03 1xreA1 HIS 169 HD2 -1.30 0.05 -0.38 -0.04 6.97 5.29 1xreA1 HIS 169 HE1 -0.92 0.04 -0.03 -0.04 7.75 6.80 1xreA1 ALA 170 H -0.48 0.43 -0.51 -0.55 8.40 7.29 1xreA1 ALA 170 HA -0.11 0.03 0.43 -0.75 4.34 3.94 1xreA1 ALA 170 HB3 -0.08 0.04 0.02 -0.04 1.41 1.34 1xreA1 TYR 171 H -0.47 0.33 -0.26 -0.55 8.29 7.34 1xreA1 TYR 171 HA -0.11 0.13 0.86 -0.75 4.56 4.69 1xreA1 TYR 171 HB2 -0.26 -0.06 0.06 -0.04 3.06 2.75 1xreA1 TYR 171 HB3 -1.92 0.10 -0.22 -0.04 2.98 0.90 1xreA1 TYR 171 HD2 -0.32 -0.01 -0.27 -0.04 7.15 6.51 1xreA1 TYR 171 HE2 -0.06 0.15 -0.20 -0.04 6.85 6.71 1xreA1 TYR 172 H -0.13 0.38 0.12 -0.55 8.29 8.11 1xreA1 TYR 172 HA -0.02 0.16 0.19 -0.75 4.56 4.14 1xreA1 TYR 172 HB2 -0.29 0.16 0.04 -0.04 3.06 2.93 1xreA1 TYR 172 HB3 -0.10 -0.02 -0.03 -0.04 2.98 2.78 1xreA1 TYR 172 HD2 -0.14 0.04 -0.09 -0.04 7.15 6.91 1xreA1 TYR 172 HE2 -0.00 0.04 -0.15 -0.04 6.85 6.69 1xreA1 LEU 173 H 0.06 0.12 -0.15 -0.55 8.37 7.86 1xreA1 LEU 173 HA 0.04 0.11 0.30 -0.75 4.35 4.04 1xreA1 LEU 173 HB2 0.04 -0.06 0.06 -0.04 1.64 1.65 1xreA1 LEU 173 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 1xreA1 LEU 173 HG 0.06 -0.00 0.02 -0.04 1.64 1.68 1xreA1 LEU 173 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1xreA1 LEU 173 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1xreA1 LYS 174 H 0.01 0.07 -0.22 -0.55 8.42 7.73 1xreA1 LYS 174 HA -0.15 0.15 0.57 -0.75 4.32 4.14 1xreA1 LYS 174 HB2 -0.11 -0.17 0.03 -0.04 1.87 1.59 1xreA1 LYS 174 HB3 -0.30 0.08 0.09 -0.04 1.79 1.62 1xreA1 LYS 174 HG2 -1.07 0.06 -0.15 -0.04 1.46 0.25 1xreA1 LYS 174 HG3 -0.30 -0.03 0.05 -0.04 1.46 1.14 1xreA1 LYS 174 HD2 -0.08 -0.21 -0.09 -0.04 1.69 1.27 1xreA1 LYS 174 HD3 -0.19 0.13 -0.07 -0.04 1.68 1.51 1xreA1 LYS 174 HE2 0.04 0.65 0.08 -0.04 2.99 3.72 1xreA1 LYS 174 HE3 -0.23 -0.05 -0.00 -0.04 2.99 2.66 1xreA1 TYR 175 H 0.09 0.40 0.05 -0.55 8.29 8.28 1xreA1 TYR 175 HA 0.02 0.19 0.74 -0.75 4.56 4.75 1xreA1 TYR 175 HB2 0.18 0.15 -0.01 -0.04 3.06 3.34 1xreA1 TYR 175 HB3 0.08 -0.01 0.00 -0.04 2.98 3.01 1xreA1 TYR 175 HD2 0.15 -0.01 0.02 -0.04 7.15 7.27 1xreA1 TYR 175 HE2 0.28 0.06 0.02 -0.04 6.85 7.17 1xreA1 GLN 176 H -0.22 0.30 -0.06 -0.55 8.47 7.94 1xreA1 GLN 176 HA -1.62 0.07 0.35 -0.75 4.36 2.41 1xreA1 GLN 176 HB2 -0.16 0.09 -0.15 -0.04 2.15 1.89 1xreA1 GLN 176 HB3 -0.32 -0.13 0.20 -0.04 2.02 1.74 1xreA1 GLN 176 HG2 -0.15 -0.05 -0.00 -0.04 2.40 2.16 1xreA1 GLN 176 HG3 -0.44 0.15 0.06 -0.04 2.39 2.12 1xreA1 GLN 176 HE21 -0.10 0.10 -0.20 -0.04 6.97 6.73 1xreA1 GLN 176 HE22 -0.14 0.19 -0.16 -0.04 7.69 7.53 1xreA1 ASN 177 H -0.09 0.12 0.19 -0.55 8.53 8.21 1xreA1 ASN 177 HA 0.25 0.10 0.54 -0.75 4.76 4.90 1xreA1 ASN 177 HB2 0.10 0.01 0.18 -0.04 2.88 3.13 1xreA1 ASN 177 HB3 0.13 -0.02 0.14 -0.04 2.79 3.00 1xreA1 ASN 177 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1xreA1 ASN 177 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.71 1xreA1 ARG 178 H 0.08 0.63 -0.45 -0.55 8.46 8.17 1xreA1 ARG 178 HA 0.03 0.09 0.43 -0.75 4.34 4.14 1xreA1 ARG 178 HB2 0.14 0.15 0.23 -0.04 1.90 2.38 1xreA1 ARG 178 HB3 0.07 -0.13 0.16 -0.04 1.80 1.86 1xreA1 ARG 178 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.64 1xreA1 ARG 178 HG3 0.05 -0.02 0.05 -0.04 1.67 1.70 1xreA1 ARG 178 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 1xreA1 ARG 178 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1xreA1 ARG 179 H -0.05 0.50 -0.05 -0.55 8.46 8.31 1xreA1 ARG 179 HA -0.80 0.02 0.39 -0.75 4.34 3.20 1xreA1 ARG 179 HB2 -0.23 0.05 0.08 -0.04 1.90 1.76 1xreA1 ARG 179 HB3 -0.14 0.05 0.09 -0.04 1.80 1.76 1xreA1 ARG 179 HG2 -0.27 -0.11 -0.14 -0.04 1.67 1.11 1xreA1 ARG 179 HG3 -0.77 -0.02 -0.01 -0.04 1.67 0.83 1xreA1 ARG 179 HD2 -0.08 0.03 0.02 -0.04 3.22 3.14 1xreA1 ARG 179 HD3 -0.11 0.04 -0.11 -0.04 3.22 3.00 1xreA1 PRO 180 HA -0.06 0.09 0.49 -0.51 4.44 4.45 1xreA1 PRO 180 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.21 1xreA1 PRO 180 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1xreA1 PRO 180 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 1xreA1 PRO 180 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 1xreA1 PRO 180 HD2 -0.02 0.01 -0.01 -0.04 3.68 3.62 1xreA1 PRO 180 HD3 -0.05 0.17 0.15 -0.04 3.65 3.88 1xreA1 GLU 181 H -0.03 0.21 -0.29 -0.55 8.60 7.94 1xreA1 GLU 181 HA 0.01 0.03 0.48 -0.75 4.29 4.06 1xreA1 GLU 181 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 1xreA1 GLU 181 HB3 0.11 0.18 0.15 -0.04 1.99 2.38 1xreA1 GLU 181 HG2 0.28 0.03 -0.18 -0.04 2.34 2.43 1xreA1 GLU 181 HG3 0.16 -0.04 0.05 -0.04 2.34 2.48 1xreA1 PHE 182 H -0.23 0.42 -0.09 -0.55 8.34 7.89 1xreA1 PHE 182 HA -1.15 0.06 0.50 -0.75 4.62 3.28 1xreA1 PHE 182 HB2 -0.70 -0.04 0.08 -0.04 3.15 2.45 1xreA1 PHE 182 HB3 -0.60 0.15 0.18 -0.04 3.06 2.75 1xreA1 PHE 182 HD2 -0.28 0.03 -0.01 -0.04 7.28 6.98 1xreA1 PHE 182 HE2 0.06 0.10 -0.03 -0.04 7.38 7.46 1xreA1 PHE 182 HZ 0.19 -0.04 -0.02 -0.04 7.32 7.41 1xreA1 VAL 183 H -0.21 0.56 -0.11 -0.55 8.24 7.93 1xreA1 VAL 183 HA -0.53 0.01 0.39 -0.75 4.13 3.25 1xreA1 VAL 183 HB -0.07 0.08 0.14 -0.04 2.12 2.23 1xreA1 VAL 183 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1xreA1 VAL 183 HG23 -0.19 0.07 -0.04 -0.04 0.95 0.75 1xreA1 THR 184 H -0.04 0.55 -0.15 -0.55 8.28 8.09 1xreA1 THR 184 HA 0.21 -0.02 0.37 -0.75 4.39 4.19 1xreA1 THR 184 HB 0.04 0.11 0.18 -0.04 4.32 4.61 1xreA1 THR 184 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.15 1xreA1 ASN 185 H -0.04 0.55 -0.13 -0.55 8.53 8.36 1xreA1 ASN 185 HA 0.18 -0.00 0.57 -0.75 4.76 4.75 1xreA1 ASN 185 HB2 0.03 0.15 0.23 -0.04 2.88 3.25 1xreA1 ASN 185 HB3 0.37 -0.03 0.05 -0.04 2.79 3.14 1xreA1 ASN 185 HD21 0.31 -0.10 0.00 -0.04 7.03 7.20 1xreA1 ASN 185 HD22 0.15 0.45 0.09 -0.04 7.74 8.39 1xreA1 TRP 186 H -0.16 0.55 -0.16 -0.55 7.97 7.66 1xreA1 TRP 186 HA -0.26 -0.00 0.29 -0.75 4.62 3.89 1xreA1 TRP 186 HB2 -0.96 0.04 0.08 -0.04 3.23 2.35 1xreA1 TRP 186 HB3 -0.72 0.14 0.15 -0.04 3.23 2.76 1xreA1 TRP 186 HD1 -0.07 -0.01 0.01 -0.04 7.22 7.12 1xreA1 TRP 186 HE1 -0.14 0.04 0.01 -0.04 10.20 10.07 1xreA1 TRP 186 HE3 -1.59 0.10 -0.13 -0.04 7.59 5.92 1xreA1 TRP 186 HZ2 -0.27 0.14 -0.02 -0.04 7.44 7.24 1xreA1 TRP 186 HZ3 -2.26 -0.04 -0.14 -0.04 7.13 4.66 1xreA1 TRP 186 HH2 -0.55 -0.07 -0.18 -0.04 7.19 6.35 1xreA1 TRP 187 H -0.07 0.40 -0.28 -0.55 7.97 7.47 1xreA1 TRP 187 HA -0.67 -0.01 0.42 -0.75 4.62 3.61 1xreA1 TRP 187 HB2 -0.34 0.18 0.11 -0.04 3.23 3.14 1xreA1 TRP 187 HB3 -0.12 -0.06 0.06 -0.04 3.23 3.06 1xreA1 TRP 187 HD1 -0.05 0.13 0.05 -0.04 7.22 7.30 1xreA1 TRP 187 HE1 0.04 -0.04 -0.07 -0.04 10.20 10.09 1xreA1 TRP 187 HE3 0.17 0.01 0.04 -0.04 7.59 7.76 1xreA1 TRP 187 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.48 1xreA1 TRP 187 HZ3 0.59 -0.03 -0.07 -0.04 7.13 7.59 1xreA1 TRP 187 HH2 0.23 -0.02 -0.13 -0.04 7.19 7.23 1xreA1 HIS 188 H -0.45 0.46 -0.32 -0.55 8.41 7.55 1xreA1 HIS 188 HA -0.19 -0.05 0.55 -0.75 4.63 4.19 1xreA1 HIS 188 HB2 -1.23 0.22 0.12 -0.04 3.26 2.33 1xreA1 HIS 188 HB3 -0.81 -0.03 0.13 -0.04 3.20 2.45 1xreA1 HIS 188 HD2 -0.03 -0.08 0.02 -0.04 6.97 6.84 1xreA1 HIS 188 HE1 0.09 -0.05 -0.03 -0.04 7.75 7.71 1xreA1 THR 189 H -0.57 0.53 -0.36 -0.55 8.28 7.33 1xreA1 THR 189 HA -0.25 0.24 0.80 -0.75 4.39 4.43 1xreA1 THR 189 HB -0.26 -0.13 0.16 -0.04 4.32 4.05 1xreA1 THR 189 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.05 1xreA1 VAL 190 H -0.54 0.34 -0.07 -0.55 8.24 7.42 1xreA1 VAL 190 HA -0.72 0.26 0.36 -0.75 4.13 3.28 1xreA1 VAL 190 HB -0.65 0.06 0.16 -0.04 2.12 1.65 1xreA1 VAL 190 HG13 -1.64 -0.03 -0.20 -0.04 0.97 -0.95 1xreA1 VAL 190 HG23 -1.43 0.02 0.05 -0.04 0.95 -0.44 1xreA1 ASN 191 H -0.44 0.82 0.20 -0.55 8.53 8.56 1xreA1 ASN 191 HA -0.17 0.09 0.69 -0.75 4.76 4.61 1xreA1 ASN 191 HB2 -0.13 0.10 -0.38 -0.04 2.88 2.43 1xreA1 ASN 191 HB3 -0.13 0.04 0.16 -0.04 2.79 2.81 1xreA1 ASN 191 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 1xreA1 ASN 191 HD22 0.02 0.36 0.02 -0.04 7.74 8.10 1xreA1 TRP 192 H -0.02 0.40 0.13 -0.55 7.97 7.94 1xreA1 TRP 192 HA -0.02 0.07 0.34 -0.75 4.62 4.26 1xreA1 TRP 192 HB2 -0.07 0.12 0.07 -0.04 3.23 3.32 1xreA1 TRP 192 HB3 -0.06 -0.19 0.10 -0.04 3.23 3.03 1xreA1 TRP 192 HD1 -0.11 0.30 -0.20 -0.04 7.22 7.18 1xreA1 TRP 192 HE1 -0.06 0.27 -0.19 -0.04 10.20 10.18 1xreA1 TRP 192 HE3 -0.01 -0.10 0.01 -0.04 7.59 7.45 1xreA1 TRP 192 HZ2 0.55 0.04 -0.04 -0.04 7.44 7.95 1xreA1 TRP 192 HZ3 0.10 -0.01 -0.08 -0.04 7.13 7.10 1xreA1 TRP 192 HH2 0.46 -0.01 -0.07 -0.04 7.19 7.52 1xreA1 ASP 193 H 0.11 0.16 -0.13 -0.55 8.40 7.99 1xreA1 ASP 193 HA 0.10 0.04 0.50 -0.75 4.63 4.52 1xreA1 ASP 193 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 1xreA1 ASP 193 HB3 0.05 0.04 -0.05 -0.04 2.70 2.71 1xreA1 ARG 194 H 0.03 0.20 -0.24 -0.55 8.46 7.89 1xreA1 ARG 194 HA 0.05 0.03 0.43 -0.75 4.34 4.10 1xreA1 ARG 194 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1xreA1 ARG 194 HB3 -0.01 0.16 0.15 -0.04 1.80 2.06 1xreA1 ARG 194 HG2 0.02 0.07 -0.23 -0.04 1.67 1.49 1xreA1 ARG 194 HG3 0.04 -0.11 -0.07 -0.04 1.67 1.49 1xreA1 ARG 194 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1xreA1 ARG 194 HD3 0.04 -0.09 0.04 -0.04 3.22 3.17 1xreA1 VAL 195 H 0.03 0.46 -0.02 -0.55 8.24 8.17 1xreA1 VAL 195 HA 0.10 0.19 0.49 -0.75 4.13 4.16 1xreA1 VAL 195 HB 0.32 -0.02 0.12 -0.04 2.12 2.50 1xreA1 VAL 195 HG13 0.31 -0.01 -0.13 -0.04 0.97 1.10 1xreA1 VAL 195 HG23 -0.21 0.11 0.05 -0.04 0.95 0.85 1xreA1 ASN 196 H 0.18 0.54 -0.24 -0.55 8.53 8.47 1xreA1 ASN 196 HA 0.20 -0.07 0.41 -0.75 4.76 4.55 1xreA1 ASN 196 HB2 0.15 0.11 0.19 -0.04 2.88 3.28 1xreA1 ASN 196 HB3 0.12 0.18 0.19 -0.04 2.79 3.24 1xreA1 ASN 196 HD21 0.09 -0.14 0.08 -0.04 7.03 7.02 1xreA1 ASN 196 HD22 0.08 0.14 0.00 -0.04 7.74 7.92 1xreA1 GLU 197 H 0.11 0.42 -0.19 -0.55 8.60 8.39 1xreA1 GLU 197 HA 0.08 -0.04 0.50 -0.75 4.29 4.08 1xreA1 GLU 197 HB2 0.07 0.21 0.21 -0.04 2.09 2.53 1xreA1 GLU 197 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 1xreA1 GLU 197 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 1xreA1 GLU 197 HG3 0.07 0.13 0.10 -0.04 2.34 2.60 1xreA1 LYS 198 H 0.11 0.63 -0.04 -0.55 8.42 8.57 1xreA1 LYS 198 HA 0.08 0.00 0.52 -0.75 4.32 4.16 1xreA1 LYS 198 HB2 0.14 0.11 0.23 -0.04 1.87 2.31 1xreA1 LYS 198 HB3 0.11 0.05 0.11 -0.04 1.79 2.02 1xreA1 LYS 198 HG2 0.07 0.12 0.06 -0.04 1.46 1.67 1xreA1 LYS 198 HG3 0.07 0.05 0.00 -0.04 1.46 1.54 1xreA1 LYS 198 HD2 0.07 0.06 0.02 -0.04 1.69 1.79 1xreA1 LYS 198 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 1xreA1 LYS 198 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 1xreA1 LYS 198 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1xreA1 TYR 199 H 0.24 0.45 -0.21 -0.55 8.29 8.22 1xreA1 TYR 199 HA 0.08 0.07 0.40 -0.75 4.56 4.35 1xreA1 TYR 199 HB2 0.12 0.01 0.05 -0.04 3.06 3.19 1xreA1 TYR 199 HB3 0.09 0.05 0.17 -0.04 2.98 3.26 1xreA1 TYR 199 HD2 0.08 -0.01 -0.09 -0.04 7.15 7.10 1xreA1 TYR 199 HE2 0.06 0.02 -0.12 -0.04 6.85 6.77 1xreA1 LEU 200 H 0.12 0.49 -0.02 -0.55 8.37 8.41 1xreA1 LEU 200 HA -0.17 -0.03 0.41 -0.75 4.35 3.81 1xreA1 LEU 200 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 1xreA1 LEU 200 HB3 0.00 -0.03 0.03 -0.04 1.64 1.61 1xreA1 LEU 200 HG 0.15 0.17 0.16 -0.04 1.64 2.08 1xreA1 LEU 200 HD13 0.07 -0.03 0.01 -0.04 0.93 0.93 1xreA1 LEU 200 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1xreA1 GLN 201 H 0.01 0.51 -0.12 -0.55 8.47 8.33 1xreA1 GLN 201 HA -0.01 -0.03 0.41 -0.75 4.36 3.97 1xreA1 GLN 201 HB2 0.03 -0.00 0.14 -0.04 2.15 2.27 1xreA1 GLN 201 HB3 0.03 0.15 0.15 -0.04 2.02 2.30 1xreA1 GLN 201 HG2 0.02 0.04 -0.16 -0.04 2.40 2.26 1xreA1 GLN 201 HG3 0.02 -0.06 0.02 -0.04 2.39 2.33 1xreA1 GLN 201 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1xreA1 GLN 201 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 1xreA1 ALA 202 H -0.03 0.44 -0.35 -0.55 8.40 7.92 1xreA1 ALA 202 HA -0.01 -0.05 0.28 -0.75 4.34 3.80 1xreA1 ALA 202 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1xreA1 ILE 203 H -0.24 0.38 -0.23 -0.55 8.25 7.62 1xreA1 ILE 203 HA -0.10 0.10 0.49 -0.75 4.18 3.93 1xreA1 ILE 203 HB -0.12 -0.08 0.06 -0.04 1.89 1.71 1xreA1 ILE 203 HG12 -0.33 0.15 0.14 -0.04 1.49 1.41 1xreA1 ILE 203 HG13 -0.13 0.04 0.08 -0.04 1.21 1.17 1xreA1 ILE 203 HG23 -0.38 0.02 -0.03 -0.04 0.93 0.50 1xreA1 ILE 203 HD13 -0.14 -0.06 -0.00 -0.04 0.88 0.64