============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 1 0.900 9.393 25.886 17.782 -99.200 -91.000 PHE 8 1.000 17.354 2.641 15.709 -99.200 -91.000 TYR 9 0.840 15.479 -5.205 19.094 -99.200 -91.000 PHE 18 1.000 11.651 6.621 24.115 -99.200 -91.000 PHE 20 1.000 9.669 12.234 23.375 -99.200 -91.000 PHE 22 1.000 11.455 22.066 19.664 -99.200 -91.000 PHE 28 1.000 14.107 11.750 26.326 -99.200 -91.000 HIS 29 0.900 21.137 8.492 24.365 -99.200 -91.000 TRP 39 1.040 17.622 14.592 30.631 -99.200 -91.000 TRP6 39 1.020 15.467 15.131 29.822 -99.200 -91.000 PHE 44 1.000 18.045 20.369 26.536 -99.200 -91.000 PHE 47 1.000 15.378 24.761 32.814 -99.200 -91.000 PHE 50 1.000 10.852 9.119 28.637 -99.200 -91.000 TYR 75 0.840 11.773 -14.943 7.346 -99.200 -91.000 PHE 104 1.000 25.309 15.420 10.003 -99.200 -91.000 PHE 108 1.000 24.030 6.448 8.971 -99.200 -91.000 TRP 117 1.040 36.683 11.733 15.861 -99.200 -91.000 TRP6 117 1.020 36.748 13.540 14.355 -99.200 -91.000 PHE 133 1.000 23.260 4.738 14.880 -99.200 -91.000 HIS 139 0.900 11.399 6.811 5.251 -99.200 -91.000 PHE 141 1.000 17.785 5.673 11.328 -99.200 -91.000 PHE 144 1.000 25.406 16.082 14.050 -99.200 -91.000 HIS 145 0.900 31.005 8.897 16.131 -99.200 -91.000 TYR 146 0.840 29.709 16.245 18.577 -99.200 -91.000 PHE 149 1.000 40.980 20.537 16.240 -99.200 -91.000 TYR 157 0.840 43.417 16.030 14.692 -99.200 -91.000 HIS 163 0.900 25.945 1.780 6.606 -99.200 -91.000 TRP 164 1.040 26.118 -3.670 8.635 -99.200 -91.000 TRP6 164 1.020 27.788 -5.057 9.535 -99.200 -91.000 HIS 173 0.900 44.052 14.862 5.505 -99.200 -91.000 TRP 174 1.040 39.744 19.744 9.449 -99.200 -91.000 TRP6 174 1.020 41.314 20.510 11.054 -99.200 -91.000 PHE 176 1.000 45.707 26.345 11.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6aA1 HIS 5 HA -0.25 -0.10 0.22 -0.75 4.63 3.74 1a6aA1 HIS 5 HB2 0.11 -0.00 0.01 -0.04 3.26 3.35 1a6aA1 HIS 5 HB3 0.16 -0.04 -0.08 -0.04 3.20 3.19 1a6aA1 HIS 5 HD2 0.10 0.00 0.01 -0.04 6.97 7.03 1a6aA1 HIS 5 HE1 0.17 0.02 -0.01 -0.04 7.75 7.89 1a6aA1 VAL 6 H -0.30 0.08 0.12 -0.55 8.24 7.59 1a6aA1 VAL 6 HA 0.03 0.22 0.87 -0.75 4.13 4.50 1a6aA1 VAL 6 HB -0.09 -0.14 0.10 -0.04 2.12 1.94 1a6aA1 VAL 6 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 1a6aA1 VAL 6 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.70 1a6aA1 ILE 7 H 0.11 0.26 0.16 -0.55 8.25 8.23 1a6aA1 ILE 7 HA 0.23 0.33 1.11 -0.75 4.18 5.10 1a6aA1 ILE 7 HB 0.21 -0.00 0.13 -0.04 1.89 2.19 1a6aA1 ILE 7 HG12 0.65 0.02 -0.03 -0.04 1.49 2.08 1a6aA1 ILE 7 HG13 0.43 -0.06 -0.17 -0.04 1.21 1.37 1a6aA1 ILE 7 HG23 0.37 -0.01 -0.09 -0.04 0.93 1.15 1a6aA1 ILE 7 HD13 0.15 0.01 -0.04 -0.04 0.88 0.95 1a6aA1 ILE 8 H 0.04 0.72 0.35 -0.55 8.25 8.81 1a6aA1 ILE 8 HA -0.10 0.18 0.94 -0.75 4.18 4.44 1a6aA1 ILE 8 HB -0.04 0.06 -0.13 -0.04 1.89 1.73 1a6aA1 ILE 8 HG12 -0.13 0.08 -0.23 -0.04 1.49 1.17 1a6aA1 ILE 8 HG13 -0.06 0.02 -0.13 -0.04 1.21 1.00 1a6aA1 ILE 8 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1a6aA1 ILE 8 HD13 -0.09 -0.03 -0.34 -0.04 0.88 0.38 1a6aA1 GLN 9 H -0.32 0.23 0.14 -0.55 8.47 7.98 1a6aA1 GLN 9 HA -1.01 0.18 1.04 -0.75 4.36 3.82 1a6aA1 GLN 9 HB2 -1.43 -0.04 0.06 -0.04 2.15 0.70 1a6aA1 GLN 9 HB3 -0.43 0.01 0.21 -0.04 2.02 1.77 1a6aA1 GLN 9 HG2 -0.64 0.05 -0.17 -0.04 2.40 1.61 1a6aA1 GLN 9 HG3 -1.02 -0.04 -0.02 -0.04 2.39 1.26 1a6aA1 GLN 9 HE21 0.27 -0.00 -0.04 -0.04 6.97 7.16 1a6aA1 GLN 9 HE22 0.20 -0.01 -0.09 -0.04 7.69 7.75 1a6aA1 ALA 10 H -0.44 0.57 0.29 -0.55 8.40 8.28 1a6aA1 ALA 10 HA -0.14 0.18 0.96 -0.75 4.34 4.60 1a6aA1 ALA 10 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.27 1a6aA1 GLU 11 H -0.00 0.36 0.22 -0.55 8.60 8.63 1a6aA1 GLU 11 HA -0.13 0.36 0.81 -0.75 4.29 4.58 1a6aA1 GLU 11 HB2 0.05 -0.01 0.08 -0.04 2.09 2.16 1a6aA1 GLU 11 HB3 -0.13 -0.08 0.10 -0.04 1.99 1.83 1a6aA1 GLU 11 HG2 -0.09 -0.05 -0.15 -0.04 2.34 2.01 1a6aA1 GLU 11 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1a6aA1 PHE 12 H -0.28 0.45 0.39 -0.55 8.34 8.36 1a6aA1 PHE 12 HA 0.07 0.14 0.65 -0.75 4.62 4.73 1a6aA1 PHE 12 HB2 0.03 0.01 0.00 -0.04 3.15 3.15 1a6aA1 PHE 12 HB3 0.07 0.10 -0.19 -0.04 3.06 3.00 1a6aA1 PHE 12 HD2 -0.04 -0.00 -0.42 -0.04 7.28 6.78 1a6aA1 PHE 12 HE2 -0.20 0.04 -0.21 -0.04 7.38 6.97 1a6aA1 PHE 12 HZ -0.15 0.00 -0.12 -0.04 7.32 7.01 1a6aA1 TYR 13 H 0.32 0.29 0.08 -0.55 8.29 8.44 1a6aA1 TYR 13 HA 0.10 0.30 0.95 -0.75 4.56 5.15 1a6aA1 TYR 13 HB2 0.05 -0.07 -0.15 -0.04 3.06 2.84 1a6aA1 TYR 13 HB3 0.06 -0.01 -0.00 -0.04 2.98 2.99 1a6aA1 TYR 13 HD2 0.03 -0.10 -0.25 -0.04 7.15 6.79 1a6aA1 TYR 13 HE2 0.02 0.02 -0.15 -0.04 6.85 6.70 1a6aA1 LEU 14 H -0.14 0.76 0.17 -0.55 8.37 8.62 1a6aA1 LEU 14 HA 0.05 0.12 0.81 -0.75 4.35 4.57 1a6aA1 LEU 14 HB2 0.01 0.02 0.03 -0.04 1.64 1.67 1a6aA1 LEU 14 HB3 -0.04 -0.11 0.18 -0.04 1.64 1.63 1a6aA1 LEU 14 HG 0.00 -0.06 -0.06 -0.04 1.64 1.48 1a6aA1 LEU 14 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1a6aA1 LEU 14 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1a6aA1 ASN 15 H 0.10 0.23 0.11 -0.55 8.53 8.42 1a6aA1 ASN 15 HA 0.26 0.04 0.15 -0.75 4.76 4.46 1a6aA1 ASN 15 HB2 0.08 0.03 0.10 -0.04 2.88 3.05 1a6aA1 ASN 15 HB3 0.03 0.04 0.08 -0.04 2.79 2.89 1a6aA1 ASN 15 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1a6aA1 ASN 15 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 1a6aA1 PRO 16 HA 0.01 0.13 0.52 -0.51 4.44 4.59 1a6aA1 PRO 16 HB2 -0.05 -0.04 0.08 -0.04 2.28 2.23 1a6aA1 PRO 16 HB3 -0.07 0.07 0.07 -0.04 2.02 2.05 1a6aA1 PRO 16 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1a6aA1 PRO 16 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1a6aA1 PRO 16 HD2 -0.01 0.01 -0.11 -0.04 3.68 3.54 1a6aA1 PRO 16 HD3 0.00 0.08 0.11 -0.04 3.65 3.81 1a6aA1 ASP 17 H 0.01 0.09 -0.04 -0.55 8.40 7.92 1a6aA1 ASP 17 HA 0.04 0.13 0.44 -0.75 4.63 4.49 1a6aA1 ASP 17 HB2 0.03 -0.05 0.08 -0.04 2.71 2.72 1a6aA1 ASP 17 HB3 0.07 0.03 0.11 -0.04 2.70 2.86 1a6aA1 GLN 18 H 0.00 0.22 -0.56 -0.55 8.47 7.59 1a6aA1 GLN 18 HA -0.02 0.01 0.16 -0.75 4.36 3.76 1a6aA1 GLN 18 HB2 0.05 0.11 -0.06 -0.04 2.15 2.20 1a6aA1 GLN 18 HB3 0.16 -0.09 0.17 -0.04 2.02 2.21 1a6aA1 GLN 18 HG2 0.17 0.13 0.00 -0.04 2.40 2.66 1a6aA1 GLN 18 HG3 0.07 0.12 -0.16 -0.04 2.39 2.39 1a6aA1 GLN 18 HE21 0.06 -0.06 -0.00 -0.04 6.97 6.93 1a6aA1 GLN 18 HE22 0.06 0.03 -0.03 -0.04 7.69 7.71 1a6aA1 SER 19 H -0.21 0.09 -0.35 -0.55 8.46 7.44 1a6aA1 SER 19 HA -0.15 0.15 0.75 -0.75 4.49 4.49 1a6aA1 SER 19 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 1a6aA1 SER 19 HB3 -0.02 0.10 -0.02 -0.04 3.93 3.96 1a6aA1 GLY 20 H -0.15 0.22 0.24 -0.55 8.43 8.20 1a6aA1 GLY 20 HA2 -0.28 0.23 0.96 -0.51 4.01 4.41 1a6aA1 GLY 20 HA3 -0.12 -0.01 0.40 -0.51 4.01 3.77 1a6aA1 GLU 21 H -0.40 0.48 0.37 -0.55 8.60 8.51 1a6aA1 GLU 21 HA -0.16 0.06 0.58 -0.75 4.29 4.01 1a6aA1 GLU 21 HB2 -0.55 0.13 -0.03 -0.04 2.09 1.59 1a6aA1 GLU 21 HB3 -1.66 -0.06 -0.04 -0.04 1.99 0.19 1a6aA1 GLU 21 HG2 -0.17 0.02 -0.34 -0.04 2.34 1.80 1a6aA1 GLU 21 HG3 -0.11 -0.01 0.09 -0.04 2.34 2.27 1a6aA1 PHE 22 H 0.09 0.27 0.28 -0.55 8.34 8.42 1a6aA1 PHE 22 HA -0.05 0.26 1.00 -0.75 4.62 5.07 1a6aA1 PHE 22 HB2 0.03 0.04 0.01 -0.04 3.15 3.20 1a6aA1 PHE 22 HB3 0.06 -0.09 0.14 -0.04 3.06 3.14 1a6aA1 PHE 22 HD2 0.06 -0.07 -0.18 -0.04 7.28 7.05 1a6aA1 PHE 22 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 1a6aA1 PHE 22 HZ 0.39 0.01 -0.11 -0.04 7.32 7.57 1a6aA1 MET 23 H -0.86 0.62 0.38 -0.55 8.47 8.07 1a6aA1 MET 23 HA -0.33 -0.00 0.74 -0.75 4.52 4.17 1a6aA1 MET 23 HB2 -0.13 0.13 0.25 -0.04 2.15 2.36 1a6aA1 MET 23 HB3 -0.08 0.01 -0.25 -0.04 2.03 1.67 1a6aA1 MET 23 HG2 -0.12 0.07 -0.12 -0.04 2.63 2.42 1a6aA1 MET 23 HG3 -0.22 -0.14 -0.30 -0.04 2.56 1.86 1a6aA1 MET 23 HE3 -0.01 -0.04 -0.29 -0.04 2.10 1.73 1a6aA1 PHE 24 H -0.52 0.38 0.35 -0.55 8.34 8.00 1a6aA1 PHE 24 HA -0.29 0.25 1.06 -0.75 4.62 4.89 1a6aA1 PHE 24 HB2 -1.06 -0.08 0.07 -0.04 3.15 2.04 1a6aA1 PHE 24 HB3 -0.17 0.02 -0.05 -0.04 3.06 2.82 1a6aA1 PHE 24 HD2 -0.17 -0.04 -0.18 -0.04 7.28 6.85 1a6aA1 PHE 24 HE2 0.21 0.01 -0.09 -0.04 7.38 7.46 1a6aA1 PHE 24 HZ 0.17 0.03 -0.05 -0.04 7.32 7.43 1a6aA1 ASP 25 H -0.02 0.55 0.38 -0.55 8.40 8.76 1a6aA1 ASP 25 HA 0.10 0.24 0.89 -0.75 4.63 5.11 1a6aA1 ASP 25 HB2 -0.01 0.02 -0.25 -0.04 2.71 2.43 1a6aA1 ASP 25 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.67 1a6aA1 PHE 26 H 0.21 0.89 0.31 -0.55 8.34 9.19 1a6aA1 PHE 26 HA 0.06 0.33 1.07 -0.75 4.62 5.33 1a6aA1 PHE 26 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.07 1a6aA1 PHE 26 HB3 0.05 0.05 0.12 -0.04 3.06 3.24 1a6aA1 PHE 26 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 1a6aA1 PHE 26 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 1a6aA1 PHE 26 HZ -0.78 0.04 -0.04 -0.04 7.32 6.50 1a6aA1 ASP 27 H -0.36 0.53 0.26 -0.55 8.40 8.28 1a6aA1 ASP 27 HA -0.18 0.04 0.36 -0.75 4.63 4.09 1a6aA1 ASP 27 HB2 -0.24 0.08 -0.19 -0.04 2.71 2.32 1a6aA1 ASP 27 HB3 -0.14 0.05 0.19 -0.04 2.70 2.76 1a6aA1 GLY 28 H -0.01 0.02 -0.38 -0.55 8.43 7.51 1a6aA1 GLY 28 HA2 0.05 0.01 0.23 -0.51 4.01 3.78 1a6aA1 GLY 28 HA3 0.04 0.16 0.61 -0.51 4.01 4.31 1a6aA1 ASP 29 H 0.09 0.37 -0.19 -0.55 8.40 8.12 1a6aA1 ASP 29 HA 0.09 0.13 0.88 -0.75 4.63 4.98 1a6aA1 ASP 29 HB2 0.19 0.10 0.07 -0.04 2.71 3.03 1a6aA1 ASP 29 HB3 0.15 0.01 -0.01 -0.04 2.70 2.80 1a6aA1 GLU 30 H 0.11 0.17 0.12 -0.55 8.60 8.45 1a6aA1 GLU 30 HA 0.09 0.17 0.64 -0.75 4.29 4.44 1a6aA1 GLU 30 HB2 0.10 0.02 0.10 -0.04 2.09 2.26 1a6aA1 GLU 30 HB3 0.13 -0.01 0.12 -0.04 1.99 2.19 1a6aA1 GLU 30 HG2 0.14 -0.12 -0.30 -0.04 2.34 2.02 1a6aA1 GLU 30 HG3 0.05 0.12 0.08 -0.04 2.34 2.54 1a6aA1 ILE 31 H 0.10 0.57 0.37 -0.55 8.25 8.73 1a6aA1 ILE 31 HA 0.34 0.11 0.62 -0.75 4.18 4.50 1a6aA1 ILE 31 HB 0.15 -0.06 0.07 -0.04 1.89 2.01 1a6aA1 ILE 31 HG12 0.05 0.04 -0.04 -0.04 1.49 1.50 1a6aA1 ILE 31 HG13 0.21 0.03 -0.13 -0.04 1.21 1.27 1a6aA1 ILE 31 HG23 0.46 -0.01 -0.12 -0.04 0.93 1.22 1a6aA1 ILE 31 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 1a6aA1 PHE 32 H -0.13 0.31 0.30 -0.55 8.34 8.27 1a6aA1 PHE 32 HA 0.09 0.16 0.49 -0.75 4.62 4.61 1a6aA1 PHE 32 HB2 -0.63 -0.03 -0.28 -0.04 3.15 2.16 1a6aA1 PHE 32 HB3 -0.41 0.12 -0.30 -0.04 3.06 2.43 1a6aA1 PHE 32 HD2 -0.27 -0.01 -0.37 -0.04 7.28 6.58 1a6aA1 PHE 32 HE2 -0.57 0.01 -0.21 -0.04 7.38 6.57 1a6aA1 PHE 32 HZ -1.18 0.03 -0.18 -0.04 7.32 5.94 1a6aA1 HIS 33 H 0.07 0.39 0.09 -0.55 8.41 8.42 1a6aA1 HIS 33 HA -0.04 0.13 0.77 -0.75 4.63 4.73 1a6aA1 HIS 33 HB2 0.00 0.12 0.21 -0.04 3.26 3.56 1a6aA1 HIS 33 HB3 -0.00 -0.00 -0.18 -0.04 3.20 2.97 1a6aA1 HIS 33 HD2 0.05 0.15 -0.38 -0.04 6.97 6.74 1a6aA1 HIS 33 HE1 0.04 0.06 -0.02 -0.04 7.75 7.78 1a6aA1 VAL 34 H 0.35 0.38 0.19 -0.55 8.24 8.60 1a6aA1 VAL 34 HA 0.02 0.05 0.75 -0.75 4.13 4.21 1a6aA1 VAL 34 HB 0.20 -0.01 0.09 -0.04 2.12 2.36 1a6aA1 VAL 34 HG13 0.04 0.03 -0.38 -0.04 0.97 0.62 1a6aA1 VAL 34 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.01 1a6aA1 ASP 35 H -0.03 0.70 0.23 -0.55 8.40 8.75 1a6aA1 ASP 35 HA 0.15 0.11 0.63 -0.75 4.63 4.76 1a6aA1 ASP 35 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 1a6aA1 ASP 35 HB3 0.01 -0.09 0.23 -0.04 2.70 2.80 1a6aA1 MET 36 H 0.09 0.29 0.17 -0.55 8.47 8.48 1a6aA1 MET 36 HA 0.05 0.03 0.23 -0.75 4.52 4.08 1a6aA1 MET 36 HB2 0.05 -0.03 0.15 -0.04 2.15 2.29 1a6aA1 MET 36 HB3 0.06 0.07 0.03 -0.04 2.03 2.14 1a6aA1 MET 36 HG2 0.07 0.05 0.15 -0.04 2.63 2.86 1a6aA1 MET 36 HG3 0.03 0.05 0.02 -0.04 2.56 2.63 1a6aA1 MET 36 HE3 0.09 0.01 -0.07 -0.04 2.10 2.08 1a6aA1 ALA 37 H 0.05 0.09 -0.07 -0.55 8.40 7.92 1a6aA1 ALA 37 HA 0.03 0.11 0.34 -0.75 4.34 4.07 1a6aA1 ALA 37 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1a6aA1 LYS 38 H 0.03 0.04 -0.23 -0.55 8.42 7.71 1a6aA1 LYS 38 HA 0.02 0.24 0.85 -0.75 4.32 4.67 1a6aA1 LYS 38 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1a6aA1 LYS 38 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1a6aA1 LYS 38 HG2 0.02 0.07 -0.05 -0.04 1.46 1.46 1a6aA1 LYS 38 HG3 0.03 -0.08 -0.09 -0.04 1.46 1.27 1a6aA1 LYS 38 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1a6aA1 LYS 38 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1a6aA1 LYS 38 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1a6aA1 LYS 38 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.96 1a6aA1 LYS 39 H 0.02 0.39 -0.24 -0.55 8.42 8.04 1a6aA1 LYS 39 HA 0.01 -0.01 0.16 -0.75 4.32 3.73 1a6aA1 LYS 39 HB2 -0.00 0.18 -0.19 -0.04 1.87 1.81 1a6aA1 LYS 39 HB3 -0.01 -0.17 0.13 -0.04 1.79 1.69 1a6aA1 LYS 39 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 1a6aA1 LYS 39 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1a6aA1 LYS 39 HD2 0.02 0.17 -0.29 -0.04 1.69 1.55 1a6aA1 LYS 39 HD3 0.01 -0.01 -0.29 -0.04 1.68 1.35 1a6aA1 LYS 39 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.91 1a6aA1 LYS 39 HE3 0.02 0.08 0.01 -0.04 2.99 3.06 1a6aA1 GLU 40 H -0.00 0.10 -0.40 -0.55 8.60 7.76 1a6aA1 GLU 40 HA -0.02 0.14 1.04 -0.75 4.29 4.69 1a6aA1 GLU 40 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1a6aA1 GLU 40 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 1a6aA1 GLU 40 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1a6aA1 GLU 40 HG3 -0.00 0.21 -0.26 -0.04 2.34 2.25 1a6aA1 THR 41 H -0.07 0.16 0.20 -0.55 8.28 8.03 1a6aA1 THR 41 HA -0.14 -0.01 0.52 -0.75 4.39 4.01 1a6aA1 THR 41 HB -0.21 0.05 0.22 -0.04 4.32 4.33 1a6aA1 THR 41 HG23 -1.37 -0.02 -0.29 -0.04 1.22 -0.51 1a6aA1 VAL 42 H -0.30 0.82 0.38 -0.55 8.24 8.59 1a6aA1 VAL 42 HA -0.08 0.16 0.91 -0.75 4.13 4.36 1a6aA1 VAL 42 HB -0.98 0.02 0.28 -0.04 2.12 1.40 1a6aA1 VAL 42 HG13 0.03 0.03 -0.07 -0.04 0.97 0.91 1a6aA1 VAL 42 HG23 -0.16 0.01 -0.01 -0.04 0.95 0.74 1a6aA1 TRP 43 H 0.11 0.19 0.02 -0.55 7.97 7.74 1a6aA1 TRP 43 HA 0.28 -0.01 0.48 -0.75 4.62 4.62 1a6aA1 TRP 43 HB2 0.06 -0.02 -0.09 -0.04 3.23 3.13 1a6aA1 TRP 43 HB3 0.21 0.07 0.06 -0.04 3.23 3.53 1a6aA1 TRP 43 HD1 0.02 0.05 0.08 -0.04 7.22 7.32 1a6aA1 TRP 43 HE1 -0.03 0.03 0.07 -0.04 10.20 10.23 1a6aA1 TRP 43 HE3 0.39 0.19 -0.06 -0.04 7.59 8.06 1a6aA1 TRP 43 HZ2 -0.11 -0.13 -0.09 -0.04 7.44 7.07 1a6aA1 TRP 43 HZ3 0.07 -0.01 -0.19 -0.04 7.13 6.95 1a6aA1 TRP 43 HH2 -0.15 -0.02 -0.38 -0.04 7.19 6.59 1a6aA1 ARG 44 H 0.50 0.56 0.18 -0.55 8.46 9.15 1a6aA1 ARG 44 HA 0.16 0.08 0.40 -0.75 4.34 4.22 1a6aA1 ARG 44 HB2 0.26 -0.02 -0.16 -0.04 1.90 1.94 1a6aA1 ARG 44 HB3 0.28 -0.03 0.12 -0.04 1.80 2.13 1a6aA1 ARG 44 HG2 0.12 0.02 0.03 -0.04 1.67 1.79 1a6aA1 ARG 44 HG3 0.03 -0.04 -0.12 -0.04 1.67 1.50 1a6aA1 ARG 44 HD2 0.09 0.04 0.11 -0.04 3.22 3.42 1a6aA1 ARG 44 HD3 0.13 -0.05 0.01 -0.04 3.22 3.26 1a6aA1 LEU 45 H -0.27 0.15 0.03 -0.55 8.37 7.72 1a6aA1 LEU 45 HA -0.25 0.22 0.87 -0.75 4.35 4.45 1a6aA1 LEU 45 HB2 -2.50 -0.01 0.11 -0.04 1.64 -0.80 1a6aA1 LEU 45 HB3 -0.67 -0.08 0.02 -0.04 1.64 0.86 1a6aA1 LEU 45 HG -0.30 0.02 -0.16 -0.04 1.64 1.16 1a6aA1 LEU 45 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.74 1a6aA1 LEU 45 HD23 -0.17 0.07 -0.01 -0.04 0.89 0.74 1a6aA1 GLU 46 H -0.13 0.26 0.10 -0.55 8.60 8.29 1a6aA1 GLU 46 HA -0.02 0.07 0.39 -0.75 4.29 3.98 1a6aA1 GLU 46 HB2 -0.04 0.09 0.16 -0.04 2.09 2.25 1a6aA1 GLU 46 HB3 -0.07 -0.01 0.12 -0.04 1.99 1.99 1a6aA1 GLU 46 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 1a6aA1 GLU 46 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1a6aA1 GLU 47 H -0.15 0.11 -0.20 -0.55 8.60 7.81 1a6aA1 GLU 47 HA 0.01 0.08 0.27 -0.75 4.29 3.89 1a6aA1 GLU 47 HB2 0.09 0.04 -0.09 -0.04 2.09 2.08 1a6aA1 GLU 47 HB3 0.23 0.05 0.06 -0.04 1.99 2.29 1a6aA1 GLU 47 HG2 0.02 0.07 0.01 -0.04 2.34 2.39 1a6aA1 GLU 47 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1a6aA1 PHE 48 H -0.15 0.46 -0.57 -0.55 8.34 7.52 1a6aA1 PHE 48 HA -0.20 0.06 0.48 -0.75 4.62 4.21 1a6aA1 PHE 48 HB2 -0.10 0.13 0.16 -0.04 3.15 3.30 1a6aA1 PHE 48 HB3 -0.34 -0.04 0.02 -0.04 3.06 2.66 1a6aA1 PHE 48 HD2 0.15 0.07 -0.01 -0.04 7.28 7.45 1a6aA1 PHE 48 HE2 0.03 0.08 0.03 -0.04 7.38 7.48 1a6aA1 PHE 48 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1a6aA1 GLY 49 H -0.58 0.32 0.02 -0.55 8.43 7.64 1a6aA1 GLY 49 HA2 -1.42 0.09 0.44 -0.51 4.01 2.61 1a6aA1 GLY 49 HA3 -0.57 0.01 0.37 -0.51 4.01 3.32 1a6aA1 ARG 50 H -0.21 0.17 -0.44 -0.55 8.46 7.43 1a6aA1 ARG 50 HA -0.21 0.05 0.33 -0.75 4.34 3.75 1a6aA1 ARG 50 HB2 -0.21 0.13 0.09 -0.04 1.90 1.87 1a6aA1 ARG 50 HB3 -0.45 -0.02 0.03 -0.04 1.80 1.32 1a6aA1 ARG 50 HG2 -0.15 -0.04 -0.00 -0.04 1.67 1.44 1a6aA1 ARG 50 HG3 -0.17 -0.00 0.02 -0.04 1.67 1.47 1a6aA1 ARG 50 HD2 -0.13 -0.01 -0.11 -0.04 3.22 2.93 1a6aA1 ARG 50 HD3 -0.14 0.09 0.02 -0.04 3.22 3.14 1a6aA1 PHE 51 H -0.01 0.31 -0.30 -0.55 8.34 7.80 1a6aA1 PHE 51 HA -0.12 0.19 1.04 -0.75 4.62 4.97 1a6aA1 PHE 51 HB2 -0.18 0.03 0.09 -0.04 3.15 3.05 1a6aA1 PHE 51 HB3 -0.12 -0.06 0.06 -0.04 3.06 2.89 1a6aA1 PHE 51 HD2 -0.08 0.25 0.08 -0.04 7.28 7.49 1a6aA1 PHE 51 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.23 1a6aA1 PHE 51 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 1a6aA1 ALA 52 H -0.26 0.51 0.12 -0.55 8.40 8.21 1a6aA1 ALA 52 HA -0.02 0.13 0.66 -0.75 4.34 4.35 1a6aA1 ALA 52 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 1a6aA1 SER 53 H 0.10 0.24 0.19 -0.55 8.46 8.44 1a6aA1 SER 53 HA 0.43 0.16 0.84 -0.75 4.49 5.16 1a6aA1 SER 53 HB2 0.07 -0.04 0.01 -0.04 3.95 3.95 1a6aA1 SER 53 HB3 0.05 0.15 -0.13 -0.04 3.93 3.96 1a6aA1 PHE 54 H 0.19 0.29 0.18 -0.55 8.34 8.45 1a6aA1 PHE 54 HA -0.10 0.18 0.80 -0.75 4.62 4.76 1a6aA1 PHE 54 HB2 -0.49 0.09 -0.19 -0.04 3.15 2.52 1a6aA1 PHE 54 HB3 -0.88 -0.04 -0.06 -0.04 3.06 2.03 1a6aA1 PHE 54 HD2 -0.26 0.00 -0.21 -0.04 7.28 6.77 1a6aA1 PHE 54 HE2 -0.07 -0.01 -0.18 -0.04 7.38 7.09 1a6aA1 PHE 54 HZ -0.33 -0.01 -0.14 -0.04 7.32 6.80 1a6aA1 GLU 55 H -1.00 0.22 0.08 -0.55 8.60 7.35 1a6aA1 GLU 55 HA -0.31 0.16 0.75 -0.75 4.29 4.14 1a6aA1 GLU 55 HB2 -0.35 0.08 0.12 -0.04 2.09 1.91 1a6aA1 GLU 55 HB3 -0.45 -0.06 0.22 -0.04 1.99 1.66 1a6aA1 GLU 55 HG2 -0.19 -0.13 -0.01 -0.04 2.34 1.97 1a6aA1 GLU 55 HG3 -0.16 0.09 0.03 -0.04 2.34 2.25 1a6aA1 ALA 56 H -0.18 0.34 0.22 -0.55 8.40 8.24 1a6aA1 ALA 56 HA 0.08 -0.01 0.19 -0.75 4.34 3.84 1a6aA1 ALA 56 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31 1a6aA1 GLN 57 H -0.13 0.12 -0.22 -0.55 8.47 7.69 1a6aA1 GLN 57 HA -0.05 0.11 0.45 -0.75 4.36 4.11 1a6aA1 GLN 57 HB2 -0.09 -0.02 0.02 -0.04 2.15 2.01 1a6aA1 GLN 57 HB3 -0.05 0.05 0.01 -0.04 2.02 1.98 1a6aA1 GLN 57 HG2 -0.06 -0.00 0.08 -0.04 2.40 2.37 1a6aA1 GLN 57 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1a6aA1 GLN 57 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1a6aA1 GLN 57 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 1a6aA1 GLY 58 H -0.20 0.42 -0.20 -0.55 8.43 7.90 1a6aA1 GLY 58 HA2 -0.06 0.09 0.48 -0.51 4.01 4.01 1a6aA1 GLY 58 HA3 -0.11 0.10 0.29 -0.51 4.01 3.78 1a6aA1 ALA 59 H -0.14 0.34 -0.28 -0.55 8.40 7.76 1a6aA1 ALA 59 HA -0.30 0.03 0.38 -0.75 4.34 3.70 1a6aA1 ALA 59 HB3 -0.26 0.05 0.04 -0.04 1.41 1.20 1a6aA1 LEU 60 H -0.03 0.31 -0.19 -0.55 8.37 7.91 1a6aA1 LEU 60 HA 0.05 0.01 0.36 -0.75 4.35 4.02 1a6aA1 LEU 60 HB2 -0.00 0.13 0.07 -0.04 1.64 1.80 1a6aA1 LEU 60 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 1a6aA1 LEU 60 HG 0.04 -0.08 -0.02 -0.04 1.64 1.54 1a6aA1 LEU 60 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1a6aA1 LEU 60 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 1a6aA1 ALA 61 H -0.01 0.19 -0.61 -0.55 8.40 7.43 1a6aA1 ALA 61 HA 0.01 0.07 0.45 -0.75 4.34 4.11 1a6aA1 ALA 61 HB3 0.00 0.07 0.14 -0.04 1.41 1.58 1a6aA1 ASN 62 H 0.05 0.55 0.01 -0.55 8.53 8.59 1a6aA1 ASN 62 HA 0.07 0.01 0.38 -0.75 4.76 4.46 1a6aA1 ASN 62 HB2 0.18 0.13 0.23 -0.04 2.88 3.37 1a6aA1 ASN 62 HB3 0.20 -0.03 -0.02 -0.04 2.79 2.90 1a6aA1 ASN 62 HD21 0.23 -0.00 -0.02 -0.04 7.03 7.19 1a6aA1 ASN 62 HD22 0.34 -0.00 -0.03 -0.04 7.74 8.00 1a6aA1 ILE 63 H 0.11 0.61 -0.04 -0.55 8.25 8.38 1a6aA1 ILE 63 HA 0.11 -0.03 0.33 -0.75 4.18 3.84 1a6aA1 ILE 63 HB 0.10 0.11 0.01 -0.04 1.89 2.08 1a6aA1 ILE 63 HG12 0.16 0.17 -0.01 -0.04 1.49 1.77 1a6aA1 ILE 63 HG13 0.12 -0.05 -0.10 -0.04 1.21 1.15 1a6aA1 ILE 63 HG23 0.26 -0.00 -0.11 -0.04 0.93 1.04 1a6aA1 ILE 63 HD13 0.11 0.02 -0.07 -0.04 0.88 0.89 1a6aA1 ALA 64 H 0.03 0.38 -0.68 -0.55 8.40 7.58 1a6aA1 ALA 64 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 1a6aA1 ALA 64 HB3 -0.01 0.09 0.13 -0.04 1.41 1.59 1a6aA1 VAL 65 H 0.01 0.33 -0.05 -0.55 8.24 7.99 1a6aA1 VAL 65 HA -0.01 0.02 0.48 -0.75 4.13 3.86 1a6aA1 VAL 65 HB 0.03 0.10 0.17 -0.04 2.12 2.38 1a6aA1 VAL 65 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1a6aA1 VAL 65 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1a6aA1 ASP 66 H 0.03 0.46 -0.10 -0.55 8.40 8.24 1a6aA1 ASP 66 HA 0.03 0.00 0.26 -0.75 4.63 4.16 1a6aA1 ASP 66 HB2 0.09 0.07 0.08 -0.04 2.71 2.91 1a6aA1 ASP 66 HB3 0.12 -0.05 -0.08 -0.04 2.70 2.65 1a6aA1 LYS 67 H -0.16 0.75 -0.05 -0.55 8.42 8.41 1a6aA1 LYS 67 HA -0.39 -0.04 0.31 -0.75 4.32 3.44 1a6aA1 LYS 67 HB2 -1.05 -0.01 0.08 -0.04 1.87 0.86 1a6aA1 LYS 67 HB3 -0.31 0.15 0.14 -0.04 1.79 1.73 1a6aA1 LYS 67 HG2 -0.23 0.01 -0.17 -0.04 1.46 1.02 1a6aA1 LYS 67 HG3 -0.44 -0.06 0.02 -0.04 1.46 0.94 1a6aA1 LYS 67 HD2 -0.68 -0.00 -0.03 -0.04 1.69 0.93 1a6aA1 LYS 67 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 1a6aA1 LYS 67 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1a6aA1 LYS 67 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 1a6aA1 ALA 68 H -0.10 0.43 -0.45 -0.55 8.40 7.73 1a6aA1 ALA 68 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 1a6aA1 ALA 68 HB3 -0.04 0.04 0.17 -0.04 1.41 1.54 1a6aA1 ASN 69 H -0.03 0.73 0.18 -0.55 8.53 8.86 1a6aA1 ASN 69 HA -0.02 -0.05 0.38 -0.75 4.76 4.31 1a6aA1 ASN 69 HB2 0.00 0.11 0.13 -0.04 2.88 3.09 1a6aA1 ASN 69 HB3 -0.00 -0.05 0.08 -0.04 2.79 2.77 1a6aA1 ASN 69 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.95 1a6aA1 ASN 69 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 1a6aA1 LEU 70 H -0.03 0.48 -0.68 -0.55 8.37 7.58 1a6aA1 LEU 70 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 1a6aA1 LEU 70 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 1a6aA1 LEU 70 HB3 -0.04 0.31 0.21 -0.04 1.64 2.08 1a6aA1 LEU 70 HG 0.00 0.01 -0.28 -0.04 1.64 1.33 1a6aA1 LEU 70 HD13 0.04 -0.02 0.07 -0.04 0.93 0.99 1a6aA1 LEU 70 HD23 0.19 -0.02 -0.03 -0.04 0.89 0.99 1a6aA1 GLU 71 H -0.06 0.65 0.19 -0.55 8.60 8.83 1a6aA1 GLU 71 HA -0.08 -0.03 0.42 -0.75 4.29 3.85 1a6aA1 GLU 71 HB2 -0.05 0.06 0.15 -0.04 2.09 2.21 1a6aA1 GLU 71 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.92 1a6aA1 GLU 71 HG2 -0.06 -0.04 0.15 -0.04 2.34 2.35 1a6aA1 GLU 71 HG3 -0.08 0.05 0.07 -0.04 2.34 2.33 1a6aA1 ILE 72 H -0.04 0.51 -0.27 -0.55 8.25 7.89 1a6aA1 ILE 72 HA -0.04 0.02 0.47 -0.75 4.18 3.88 1a6aA1 ILE 72 HB -0.03 0.06 0.19 -0.04 1.89 2.07 1a6aA1 ILE 72 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.38 1a6aA1 ILE 72 HG13 -0.03 0.25 -0.02 -0.04 1.21 1.36 1a6aA1 ILE 72 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1a6aA1 ILE 72 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.73 1a6aA1 MET 73 H -0.04 0.55 0.07 -0.55 8.47 8.51 1a6aA1 MET 73 HA -0.03 -0.05 0.34 -0.75 4.52 4.02 1a6aA1 MET 73 HB2 -0.03 0.16 0.22 -0.04 2.15 2.46 1a6aA1 MET 73 HB3 -0.03 -0.02 -0.00 -0.04 2.03 1.93 1a6aA1 MET 73 HG2 -0.02 0.01 0.16 -0.04 2.63 2.73 1a6aA1 MET 73 HG3 -0.02 -0.02 0.06 -0.04 2.56 2.55 1a6aA1 MET 73 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1a6aA1 THR 74 H -0.09 0.75 -0.15 -0.55 8.28 8.24 1a6aA1 THR 74 HA -0.13 0.02 0.33 -0.75 4.39 3.86 1a6aA1 THR 74 HB -0.22 0.10 0.10 -0.04 4.32 4.26 1a6aA1 THR 74 HG23 -0.46 -0.02 -0.11 -0.04 1.22 0.59 1a6aA1 LYS 75 H -0.18 0.52 -0.30 -0.55 8.42 7.92 1a6aA1 LYS 75 HA -0.27 -0.01 0.53 -0.75 4.32 3.82 1a6aA1 LYS 75 HB2 -0.06 0.23 0.29 -0.04 1.87 2.29 1a6aA1 LYS 75 HB3 0.03 -0.08 0.06 -0.04 1.79 1.75 1a6aA1 LYS 75 HG2 0.01 -0.05 0.07 -0.04 1.46 1.44 1a6aA1 LYS 75 HG3 0.07 -0.06 0.05 -0.04 1.46 1.48 1a6aA1 LYS 75 HD2 -0.58 -0.15 -0.10 -0.04 1.69 0.82 1a6aA1 LYS 75 HD3 -0.17 0.74 0.25 -0.04 1.68 2.45 1a6aA1 LYS 75 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 1a6aA1 LYS 75 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1a6aA1 ARG 76 H -0.04 0.65 0.14 -0.55 8.46 8.65 1a6aA1 ARG 76 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1a6aA1 ARG 76 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 1a6aA1 ARG 76 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 1a6aA1 ARG 76 HG2 0.00 0.02 0.15 -0.04 1.67 1.79 1a6aA1 ARG 76 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.66 1a6aA1 ARG 76 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1a6aA1 ARG 76 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1a6aA1 SER 77 H -0.02 0.39 -0.79 -0.55 8.46 7.48 1a6aA1 SER 77 HA 0.01 0.13 0.87 -0.75 4.49 4.75 1a6aA1 SER 77 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 1a6aA1 SER 77 HB3 -0.01 -0.05 -0.04 -0.04 3.93 3.78 1a6aA1 ASN 78 H 0.08 0.56 -0.14 -0.55 8.53 8.48 1a6aA1 ASN 78 HA 0.29 0.04 0.43 -0.75 4.76 4.77 1a6aA1 ASN 78 HB2 0.06 -0.02 0.01 -0.04 2.88 2.88 1a6aA1 ASN 78 HB3 0.06 0.05 -0.13 -0.04 2.79 2.73 1a6aA1 ASN 78 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 1a6aA1 ASN 78 HD22 0.02 0.00 0.04 -0.04 7.74 7.77 1a6aA1 TYR 79 H 0.10 0.60 0.01 -0.55 8.29 8.45 1a6aA1 TYR 79 HA -0.01 0.04 0.29 -0.75 4.56 4.12 1a6aA1 TYR 79 HB2 -0.01 0.09 -0.09 -0.04 3.06 3.01 1a6aA1 TYR 79 HB3 -0.02 -0.07 0.13 -0.04 2.98 2.98 1a6aA1 TYR 79 HD2 -0.01 -0.12 -0.06 -0.04 7.15 6.91 1a6aA1 TYR 79 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1a6aA1 THR 80 H 0.04 0.21 -0.12 -0.55 8.28 7.86 1a6aA1 THR 80 HA 0.03 0.09 0.52 -0.75 4.39 4.28 1a6aA1 THR 80 HB 0.01 -0.10 0.11 -0.04 4.32 4.30 1a6aA1 THR 80 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 1a6aA1 PRO 81 HA -0.01 0.02 0.57 -0.51 4.44 4.51 1a6aA1 PRO 81 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 1a6aA1 PRO 81 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 1a6aA1 PRO 81 HG2 -0.00 -0.00 0.01 -0.04 2.03 1.99 1a6aA1 PRO 81 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1a6aA1 PRO 81 HD2 0.01 0.04 0.28 -0.04 3.68 3.97 1a6aA1 PRO 81 HD3 0.02 0.30 0.30 -0.04 3.65 4.22 1a6aA1 ILE 82 H -0.02 0.04 0.14 -0.55 8.25 7.86 1a6aA1 ILE 82 HA -0.01 0.13 0.60 -0.75 4.18 4.15 1a6aA1 ILE 82 HB -0.01 -0.00 0.08 -0.04 1.89 1.91 1a6aA1 ILE 82 HG12 0.01 0.12 -0.11 -0.04 1.49 1.47 1a6aA1 ILE 82 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 1a6aA1 ILE 82 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1a6aA1 ILE 82 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1a6aA1 THR 83 H 0.01 0.13 0.08 -0.55 8.28 7.95 1a6aA1 THR 83 HA 0.02 0.09 0.67 -0.75 4.39 4.42 1a6aA1 THR 83 HB 0.02 0.07 -0.09 -0.04 4.32 4.27 1a6aA1 THR 83 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1a6aA1 ASN 84 H 0.06 0.12 0.12 -0.55 8.53 8.28 1a6aA1 ASN 84 HA 0.18 0.18 0.40 -0.75 4.76 4.77 1a6aA1 ASN 84 HB2 0.13 -0.04 0.19 -0.04 2.88 3.12 1a6aA1 ASN 84 HB3 0.28 -0.03 0.05 -0.04 2.79 3.05 1a6aA1 ASN 84 HD21 0.05 -0.05 -0.00 -0.04 7.03 6.99 1a6aA1 ASN 84 HD22 0.10 -0.05 -0.23 -0.04 7.74 7.52 1a6aA1 VAL 85 H 0.10 0.36 0.35 -0.55 8.24 8.50 1a6aA1 VAL 85 HA 0.01 0.13 0.90 -0.75 4.13 4.42 1a6aA1 VAL 85 HB 0.01 -0.19 0.19 -0.04 2.12 2.09 1a6aA1 VAL 85 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 1a6aA1 VAL 85 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1a6aA1 PRO 86 HA -0.27 0.07 0.42 -0.51 4.44 4.15 1a6aA1 PRO 86 HB2 -0.07 -0.05 0.07 -0.04 2.28 2.19 1a6aA1 PRO 86 HB3 -0.08 0.03 0.17 -0.04 2.02 2.10 1a6aA1 PRO 86 HG2 -0.02 -0.09 0.07 -0.04 2.03 1.95 1a6aA1 PRO 86 HG3 0.00 0.25 0.06 -0.04 2.03 2.30 1a6aA1 PRO 86 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 1a6aA1 PRO 86 HD3 0.01 0.29 0.29 -0.04 3.65 4.19 1a6aA1 PRO 87 HA -0.12 0.41 0.51 -0.51 4.44 4.74 1a6aA1 PRO 87 HB2 -0.46 -0.11 -0.19 -0.04 2.28 1.49 1a6aA1 PRO 87 HB3 -0.87 0.03 -0.10 -0.04 2.02 1.04 1a6aA1 PRO 87 HG2 -0.26 -0.02 -0.01 -0.04 2.03 1.70 1a6aA1 PRO 87 HG3 -0.37 -0.00 -0.14 -0.04 2.03 1.48 1a6aA1 PRO 87 HD2 -0.24 0.13 0.20 -0.04 3.68 3.73 1a6aA1 PRO 87 HD3 -0.70 0.14 0.08 -0.04 3.65 3.13 1a6aA1 GLU 88 H -0.18 0.29 0.20 -0.55 8.60 8.37 1a6aA1 GLU 88 HA -0.13 0.17 0.80 -0.75 4.29 4.38 1a6aA1 GLU 88 HB2 -0.19 -0.12 0.19 -0.04 2.09 1.93 1a6aA1 GLU 88 HB3 -0.12 0.01 0.07 -0.04 1.99 1.91 1a6aA1 GLU 88 HG2 -0.08 0.03 -0.10 -0.04 2.34 2.15 1a6aA1 GLU 88 HG3 -0.09 0.20 -0.04 -0.04 2.34 2.37 1a6aA1 VAL 89 H -0.17 0.20 -0.01 -0.55 8.24 7.70 1a6aA1 VAL 89 HA -0.23 0.20 0.53 -0.75 4.13 3.88 1a6aA1 VAL 89 HB -0.13 -0.00 -0.01 -0.04 2.12 1.94 1a6aA1 VAL 89 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 1a6aA1 VAL 89 HG23 -0.23 0.02 -0.07 -0.04 0.95 0.63 1a6aA1 THR 90 H -0.11 0.21 0.15 -0.55 8.28 7.97 1a6aA1 THR 90 HA 0.00 0.06 0.68 -0.75 4.39 4.38 1a6aA1 THR 90 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 1a6aA1 THR 90 HG23 0.09 -0.03 -0.18 -0.04 1.22 1.07 1a6aA1 VAL 91 H 0.07 0.22 0.16 -0.55 8.24 8.14 1a6aA1 VAL 91 HA 0.06 0.28 1.05 -0.75 4.13 4.76 1a6aA1 VAL 91 HB 0.22 0.06 0.11 -0.04 2.12 2.46 1a6aA1 VAL 91 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.86 1a6aA1 VAL 91 HG23 -0.05 0.03 0.03 -0.04 0.95 0.93 1a6aA1 LEU 92 H 0.09 0.67 0.38 -0.55 8.37 8.96 1a6aA1 LEU 92 HA 0.15 0.14 0.68 -0.75 4.35 4.56 1a6aA1 LEU 92 HB2 0.14 0.01 0.09 -0.04 1.64 1.84 1a6aA1 LEU 92 HB3 0.13 0.01 -0.19 -0.04 1.64 1.55 1a6aA1 LEU 92 HG 0.10 0.03 -0.14 -0.04 1.64 1.59 1a6aA1 LEU 92 HD13 0.11 -0.02 0.04 -0.04 0.93 1.01 1a6aA1 LEU 92 HD23 0.15 0.00 -0.08 -0.04 0.89 0.92 1a6aA1 THR 93 H 0.09 0.23 0.15 -0.55 8.28 8.20 1a6aA1 THR 93 HA -0.07 0.23 0.95 -0.75 4.39 4.75 1a6aA1 THR 93 HB 0.05 0.00 0.08 -0.04 4.32 4.41 1a6aA1 THR 93 HG23 -0.25 -0.02 -0.21 -0.04 1.22 0.70 1a6aA1 ASN 94 H 0.01 0.58 0.29 -0.55 8.53 8.87 1a6aA1 ASN 94 HA 0.03 0.03 0.45 -0.75 4.76 4.51 1a6aA1 ASN 94 HB2 -0.02 0.05 0.19 -0.04 2.88 3.06 1a6aA1 ASN 94 HB3 -0.03 -0.13 0.17 -0.04 2.79 2.76 1a6aA1 ASN 94 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.92 1a6aA1 ASN 94 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.70 1a6aA1 SER 95 H 0.02 0.15 -0.20 -0.55 8.46 7.88 1a6aA1 SER 95 HA 0.03 0.13 0.50 -0.75 4.49 4.40 1a6aA1 SER 95 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 1a6aA1 SER 95 HB3 -0.00 0.08 -0.13 -0.04 3.93 3.83 1a6aA1 PRO 96 HA 0.10 -0.01 0.42 -0.51 4.44 4.45 1a6aA1 PRO 96 HB2 0.05 0.08 -0.05 -0.04 2.28 2.32 1a6aA1 PRO 96 HB3 0.07 0.02 0.11 -0.04 2.02 2.17 1a6aA1 PRO 96 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1a6aA1 PRO 96 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1a6aA1 PRO 96 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1a6aA1 PRO 96 HD3 0.04 0.13 0.15 -0.04 3.65 3.94 1a6aA1 VAL 97 H 0.13 0.07 0.17 -0.55 8.24 8.06 1a6aA1 VAL 97 HA -0.04 0.16 0.60 -0.75 4.13 4.09 1a6aA1 VAL 97 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 1a6aA1 VAL 97 HG13 -0.51 -0.01 -0.17 -0.04 0.97 0.24 1a6aA1 VAL 97 HG23 0.40 -0.00 0.01 -0.04 0.95 1.32 1a6aA1 GLU 98 H -0.14 0.46 0.17 -0.55 8.60 8.54 1a6aA1 GLU 98 HA -0.04 0.08 0.71 -0.75 4.29 4.28 1a6aA1 GLU 98 HB2 -0.02 0.08 -0.10 -0.04 2.09 2.02 1a6aA1 GLU 98 HB3 -0.06 0.06 0.10 -0.04 1.99 2.06 1a6aA1 GLU 98 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1a6aA1 GLU 98 HG3 -0.02 -0.14 -0.04 -0.04 2.34 2.10 1a6aA1 LEU 99 H -0.04 0.12 0.07 -0.55 8.37 7.98 1a6aA1 LEU 99 HA -0.13 0.12 0.28 -0.75 4.35 3.87 1a6aA1 LEU 99 HB2 0.05 -0.06 0.08 -0.04 1.64 1.66 1a6aA1 LEU 99 HB3 0.03 0.05 -0.03 -0.04 1.64 1.65 1a6aA1 LEU 99 HG 0.15 -0.05 -0.02 -0.04 1.64 1.69 1a6aA1 LEU 99 HD13 0.22 -0.00 -0.03 -0.04 0.93 1.07 1a6aA1 LEU 99 HD23 0.13 0.03 -0.21 -0.04 0.89 0.80 1a6aA1 ARG 100 H -0.04 -0.06 -0.26 -0.55 8.46 7.54 1a6aA1 ARG 100 HA -0.04 0.15 0.72 -0.75 4.34 4.43 1a6aA1 ARG 100 HB2 -0.02 -0.08 0.10 -0.04 1.90 1.86 1a6aA1 ARG 100 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.74 1a6aA1 ARG 100 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 1a6aA1 ARG 100 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1a6aA1 ARG 100 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1a6aA1 ARG 100 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1a6aA1 GLU 101 H -0.06 -0.07 0.02 -0.55 8.60 7.95 1a6aA1 GLU 101 HA -0.08 0.06 0.46 -0.75 4.29 3.98 1a6aA1 GLU 101 HB2 -0.05 -0.09 0.12 -0.04 2.09 2.02 1a6aA1 GLU 101 HB3 -0.08 -0.03 0.13 -0.04 1.99 1.98 1a6aA1 GLU 101 HG2 -0.10 0.34 -0.14 -0.04 2.34 2.40 1a6aA1 GLU 101 HG3 -0.07 -0.05 0.08 -0.04 2.34 2.26 1a6aA1 PRO 102 HA -0.30 0.07 0.68 -0.51 4.44 4.38 1a6aA1 PRO 102 HB2 -0.18 0.03 0.02 -0.04 2.28 2.11 1a6aA1 PRO 102 HB3 -0.16 -0.01 0.11 -0.04 2.02 1.92 1a6aA1 PRO 102 HG2 -0.11 -0.02 0.10 -0.04 2.03 1.96 1a6aA1 PRO 102 HG3 -0.09 0.01 0.09 -0.04 2.03 2.00 1a6aA1 PRO 102 HD2 -0.09 -0.01 0.27 -0.04 3.68 3.81 1a6aA1 PRO 102 HD3 -0.09 0.27 0.27 -0.04 3.65 4.06 1a6aA1 ASN 103 H -0.66 0.63 0.44 -0.55 8.53 8.39 1a6aA1 ASN 103 HA -0.20 0.17 0.81 -0.75 4.76 4.78 1a6aA1 ASN 103 HB2 -0.40 0.06 -0.03 -0.04 2.88 2.48 1a6aA1 ASN 103 HB3 -0.40 -0.06 -0.03 -0.04 2.79 2.26 1a6aA1 ASN 103 HD21 -0.02 0.13 -0.43 -0.04 7.03 6.67 1a6aA1 ASN 103 HD22 -0.09 0.00 -0.16 -0.04 7.74 7.45 1a6aA1 VAL 104 H -0.03 0.10 0.17 -0.55 8.24 7.93 1a6aA1 VAL 104 HA -0.00 0.21 1.10 -0.75 4.13 4.68 1a6aA1 VAL 104 HB -0.05 -0.08 0.11 -0.04 2.12 2.06 1a6aA1 VAL 104 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.56 1a6aA1 VAL 104 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1a6aA1 LEU 105 H -0.24 0.72 0.18 -0.55 8.37 8.49 1a6aA1 LEU 105 HA -0.36 0.18 0.68 -0.75 4.35 4.10 1a6aA1 LEU 105 HB2 -1.13 0.17 0.17 -0.04 1.64 0.81 1a6aA1 LEU 105 HB3 -0.66 -0.00 -0.09 -0.04 1.64 0.84 1a6aA1 LEU 105 HG -2.22 -0.07 -0.07 -0.04 1.64 -0.76 1a6aA1 LEU 105 HD13 -1.25 -0.01 -0.13 -0.04 0.93 -0.51 1a6aA1 LEU 105 HD23 -1.44 0.05 -0.07 -0.04 0.89 -0.61 1a6aA1 ILE 106 H 0.04 0.52 0.18 -0.55 8.25 8.44 1a6aA1 ILE 106 HA 0.37 0.23 0.97 -0.75 4.18 5.00 1a6aA1 ILE 106 HB 0.18 -0.07 -0.04 -0.04 1.89 1.93 1a6aA1 ILE 106 HG12 0.38 0.01 -0.33 -0.04 1.49 1.50 1a6aA1 ILE 106 HG13 0.12 0.07 -0.26 -0.04 1.21 1.10 1a6aA1 ILE 106 HG23 0.31 -0.00 -0.23 -0.04 0.93 0.96 1a6aA1 ILE 106 HD13 0.16 0.00 -0.17 -0.04 0.88 0.83 1a6aA1 CYS 107 H 0.31 0.82 0.28 -0.55 8.50 9.36 1a6aA1 CYS 107 HA -0.04 0.22 0.93 -0.75 4.58 4.94 1a6aA1 CYS 107 HB2 -0.98 -0.02 -0.04 -0.04 2.97 1.89 1a6aA1 CYS 107 HB3 -0.29 0.00 0.21 -0.04 2.97 2.86 1a6aA1 PHE 108 H 0.09 0.78 0.28 -0.55 8.34 8.94 1a6aA1 PHE 108 HA -0.39 0.16 1.00 -0.75 4.62 4.64 1a6aA1 PHE 108 HB2 -0.16 -0.07 -0.01 -0.04 3.15 2.87 1a6aA1 PHE 108 HB3 -0.14 0.05 0.14 -0.04 3.06 3.08 1a6aA1 PHE 108 HD2 -0.51 0.12 0.03 -0.04 7.28 6.87 1a6aA1 PHE 108 HE2 -0.26 -0.16 -0.00 -0.04 7.38 6.92 1a6aA1 PHE 108 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.14 1a6aA1 ILE 109 H -0.11 0.76 0.33 -0.55 8.25 8.68 1a6aA1 ILE 109 HA -0.36 0.13 0.63 -0.75 4.18 3.82 1a6aA1 ILE 109 HB -0.13 0.00 -0.01 -0.04 1.89 1.71 1a6aA1 ILE 109 HG12 -0.39 -0.03 -0.18 -0.04 1.49 0.86 1a6aA1 ILE 109 HG13 -0.33 -0.00 -0.24 -0.04 1.21 0.60 1a6aA1 ILE 109 HG23 -0.72 0.00 -0.27 -0.04 0.93 -0.10 1a6aA1 ILE 109 HD13 -0.24 -0.05 -0.28 -0.04 0.88 0.26 1a6aA1 ASP 110 H -0.32 0.09 0.03 -0.55 8.40 7.66 1a6aA1 ASP 110 HA -0.14 0.22 1.04 -0.75 4.63 4.99 1a6aA1 ASP 110 HB2 -1.08 0.01 -0.29 -0.04 2.71 1.31 1a6aA1 ASP 110 HB3 -0.33 0.05 -0.03 -0.04 2.70 2.35 1a6aA1 LYS 111 H -0.04 0.09 0.10 -0.55 8.42 8.01 1a6aA1 LYS 111 HA -0.06 -0.10 0.35 -0.75 4.32 3.75 1a6aA1 LYS 111 HB2 -0.05 0.15 0.08 -0.04 1.87 2.01 1a6aA1 LYS 111 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 1a6aA1 LYS 111 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 1a6aA1 LYS 111 HG3 -0.07 -0.08 -0.14 -0.04 1.46 1.12 1a6aA1 LYS 111 HD2 -0.05 0.07 -0.05 -0.04 1.69 1.61 1a6aA1 LYS 111 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1a6aA1 LYS 111 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1a6aA1 LYS 111 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.89 1a6aA1 PHE 112 H -0.17 -0.00 0.15 -0.55 8.34 7.76 1a6aA1 PHE 112 HA -0.11 0.30 0.60 -0.75 4.62 4.65 1a6aA1 PHE 112 HB2 -0.40 0.13 0.00 -0.04 3.15 2.84 1a6aA1 PHE 112 HB3 -0.22 0.06 -0.49 -0.04 3.06 2.37 1a6aA1 PHE 112 HD2 0.03 0.03 -0.49 -0.04 7.28 6.81 1a6aA1 PHE 112 HE2 0.07 0.09 -0.45 -0.04 7.38 7.05 1a6aA1 PHE 112 HZ 0.40 -0.03 -0.31 -0.04 7.32 7.35 1a6aA1 THR 113 H 0.14 0.60 0.26 -0.55 8.28 8.73 1a6aA1 THR 113 HA 0.09 -0.02 0.22 -0.75 4.39 3.92 1a6aA1 THR 113 HB 0.06 -0.02 -0.05 -0.04 4.32 4.26 1a6aA1 THR 113 HG23 -0.01 0.02 0.01 -0.04 1.22 1.21 1a6aA1 PRO 114 HA 0.01 0.12 0.30 -0.51 4.44 4.36 1a6aA1 PRO 114 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.24 1a6aA1 PRO 114 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1a6aA1 PRO 114 HG2 0.24 0.01 0.02 -0.04 2.03 2.26 1a6aA1 PRO 114 HG3 0.17 0.03 0.06 -0.04 2.03 2.25 1a6aA1 PRO 114 HD2 0.36 0.09 0.45 -0.04 3.68 4.54 1a6aA1 PRO 114 HD3 0.17 0.10 -0.00 -0.04 3.65 3.88 1a6aA1 PRO 115 HA -0.85 0.13 0.28 -0.51 4.44 3.49 1a6aA1 PRO 115 HB2 -0.77 -0.04 -0.06 -0.04 2.28 1.36 1a6aA1 PRO 115 HB3 -1.80 0.01 -0.03 -0.04 2.02 0.16 1a6aA1 PRO 115 HG2 -2.01 0.00 -0.07 -0.04 2.03 -0.09 1a6aA1 PRO 115 HG3 -2.27 0.11 -0.05 -0.04 2.03 -0.22 1a6aA1 PRO 115 HD2 -0.40 0.05 0.12 -0.04 3.68 3.41 1a6aA1 PRO 115 HD3 -0.27 0.14 0.11 -0.04 3.65 3.59 1a6aA1 VAL 116 H -0.16 -0.04 -0.34 -0.55 8.24 7.15 1a6aA1 VAL 116 HA -0.07 -0.02 0.33 -0.75 4.13 3.62 1a6aA1 VAL 116 HB -0.08 -0.01 -0.00 -0.04 2.12 1.99 1a6aA1 VAL 116 HG13 -0.26 0.02 -0.13 -0.04 0.97 0.55 1a6aA1 VAL 116 HG23 0.20 -0.02 0.01 -0.04 0.95 1.10 1a6aA1 VAL 117 H 0.07 0.14 0.24 -0.55 8.24 8.15 1a6aA1 VAL 117 HA -0.16 0.24 0.72 -0.75 4.13 4.18 1a6aA1 VAL 117 HB 0.38 -0.05 -0.01 -0.04 2.12 2.39 1a6aA1 VAL 117 HG13 -0.17 -0.05 -0.14 -0.04 0.97 0.58 1a6aA1 VAL 117 HG23 0.22 0.07 -0.29 -0.04 0.95 0.91 1a6aA1 ASN 118 H -0.20 0.30 0.08 -0.55 8.53 8.16 1a6aA1 ASN 118 HA -0.11 0.13 0.68 -0.75 4.76 4.70 1a6aA1 ASN 118 HB2 -0.25 -0.02 -0.32 -0.04 2.88 2.24 1a6aA1 ASN 118 HB3 -0.17 -0.04 0.15 -0.04 2.79 2.69 1a6aA1 ASN 118 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.84 1a6aA1 ASN 118 HD22 -0.21 -0.04 -0.12 -0.04 7.74 7.33 1a6aA1 VAL 119 H -0.23 0.10 0.01 -0.55 8.24 7.58 1a6aA1 VAL 119 HA -0.31 0.26 0.70 -0.75 4.13 4.03 1a6aA1 VAL 119 HB -0.93 -0.01 -0.03 -0.04 2.12 1.11 1a6aA1 VAL 119 HG13 -0.56 -0.01 -0.21 -0.04 0.97 0.15 1a6aA1 VAL 119 HG23 -0.67 -0.01 -0.13 -0.04 0.95 0.10 1a6aA1 THR 120 H -0.28 0.30 0.16 -0.55 8.28 7.91 1a6aA1 THR 120 HA 0.03 0.09 0.60 -0.75 4.39 4.35 1a6aA1 THR 120 HB -0.04 -0.05 -0.01 -0.04 4.32 4.17 1a6aA1 THR 120 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1a6aA1 TRP 121 H 0.30 0.19 0.12 -0.55 7.97 8.03 1a6aA1 TRP 121 HA 0.03 0.25 0.96 -0.75 4.62 5.11 1a6aA1 TRP 121 HB2 0.05 0.05 0.14 -0.04 3.23 3.44 1a6aA1 TRP 121 HB3 0.07 -0.00 -0.03 -0.04 3.23 3.23 1a6aA1 TRP 121 HD1 0.07 -0.02 -0.11 -0.04 7.22 7.12 1a6aA1 TRP 121 HE1 0.06 -0.00 -0.53 -0.04 10.20 9.68 1a6aA1 TRP 121 HE3 0.01 -0.03 -0.17 -0.04 7.59 7.37 1a6aA1 TRP 121 HZ2 -0.03 0.35 -0.06 -0.04 7.44 7.65 1a6aA1 TRP 121 HZ3 -0.19 -0.02 -0.24 -0.04 7.13 6.64 1a6aA1 TRP 121 HH2 -0.18 -0.07 -0.53 -0.04 7.19 6.37 1a6aA1 LEU 122 H 0.29 0.49 0.20 -0.55 8.37 8.79 1a6aA1 LEU 122 HA 0.14 0.19 0.68 -0.75 4.35 4.60 1a6aA1 LEU 122 HB2 0.09 -0.06 0.05 -0.04 1.64 1.68 1a6aA1 LEU 122 HB3 0.06 -0.05 -0.36 -0.04 1.64 1.25 1a6aA1 LEU 122 HG 0.06 0.05 -0.26 -0.04 1.64 1.45 1a6aA1 LEU 122 HD13 0.04 -0.05 -0.44 -0.04 0.93 0.44 1a6aA1 LEU 122 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 1a6aA1 ARG 123 H 0.09 0.67 0.11 -0.55 8.46 8.78 1a6aA1 ARG 123 HA -0.27 0.09 0.75 -0.75 4.34 4.16 1a6aA1 ARG 123 HB2 0.13 -0.02 0.01 -0.04 1.90 1.97 1a6aA1 ARG 123 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 1a6aA1 ARG 123 HG2 -0.14 0.01 -0.17 -0.04 1.67 1.32 1a6aA1 ARG 123 HG3 -0.47 -0.06 -0.04 -0.04 1.67 1.06 1a6aA1 ARG 123 HD2 0.15 0.02 -0.01 -0.04 3.22 3.33 1a6aA1 ARG 123 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 1a6aA1 ASN 124 H -0.18 0.76 0.29 -0.55 8.53 8.86 1a6aA1 ASN 124 HA -0.04 0.04 0.41 -0.75 4.76 4.41 1a6aA1 ASN 124 HB2 -0.04 0.12 -0.05 -0.04 2.88 2.88 1a6aA1 ASN 124 HB3 -0.02 0.01 0.26 -0.04 2.79 3.00 1a6aA1 ASN 124 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 1a6aA1 ASN 124 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 1a6aA1 GLY 125 H 0.01 0.13 -0.48 -0.55 8.43 7.53 1a6aA1 GLY 125 HA2 0.03 -0.03 0.23 -0.51 4.01 3.73 1a6aA1 GLY 125 HA3 0.02 0.15 0.52 -0.51 4.01 4.18 1a6aA1 LYS 126 H 0.02 0.41 -0.40 -0.55 8.42 7.90 1a6aA1 LYS 126 HA 0.03 0.16 0.76 -0.75 4.32 4.52 1a6aA1 LYS 126 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1a6aA1 LYS 126 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1a6aA1 LYS 126 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1a6aA1 LYS 126 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1a6aA1 LYS 126 HD2 0.01 0.16 0.02 -0.04 1.69 1.83 1a6aA1 LYS 126 HD3 0.01 -0.09 0.06 -0.04 1.68 1.62 1a6aA1 LYS 126 HE2 0.01 -0.07 0.04 -0.04 2.99 2.94 1a6aA1 LYS 126 HE3 0.01 -0.06 0.03 -0.04 2.99 2.94 1a6aA1 PRO 127 HA 0.12 0.38 0.85 -0.51 4.44 5.27 1a6aA1 PRO 127 HB2 0.08 -0.04 0.02 -0.04 2.28 2.29 1a6aA1 PRO 127 HB3 0.07 0.04 0.11 -0.04 2.02 2.19 1a6aA1 PRO 127 HG2 0.05 -0.02 0.14 -0.04 2.03 2.16 1a6aA1 PRO 127 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 1a6aA1 PRO 127 HD2 0.04 0.05 0.28 -0.04 3.68 4.01 1a6aA1 PRO 127 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 1a6aA1 VAL 128 H 0.18 0.53 0.17 -0.55 8.24 8.57 1a6aA1 VAL 128 HA 0.07 0.17 1.08 -0.75 4.13 4.70 1a6aA1 VAL 128 HB 0.06 0.02 0.02 -0.04 2.12 2.18 1a6aA1 VAL 128 HG13 0.09 0.02 -0.06 -0.04 0.97 0.99 1a6aA1 VAL 128 HG23 0.19 -0.01 -0.08 -0.04 0.95 1.00 1a6aA1 THR 129 H 0.06 0.25 0.06 -0.55 8.28 8.11 1a6aA1 THR 129 HA 0.09 0.15 0.61 -0.75 4.39 4.48 1a6aA1 THR 129 HB 0.04 0.01 0.03 -0.04 4.32 4.37 1a6aA1 THR 129 HG23 0.06 0.01 0.11 -0.04 1.22 1.36 1a6aA1 THR 130 H 0.03 0.02 -0.33 -0.55 8.28 7.45 1a6aA1 THR 130 HA 0.01 0.06 0.43 -0.75 4.39 4.13 1a6aA1 THR 130 HB 0.02 0.04 0.16 -0.04 4.32 4.50 1a6aA1 THR 130 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1a6aA1 GLY 131 H -0.00 0.44 0.41 -0.55 8.43 8.73 1a6aA1 GLY 131 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.75 1a6aA1 GLY 131 HA3 -0.05 0.23 0.87 -0.51 4.01 4.54 1a6aA1 VAL 132 H 0.00 0.14 -0.15 -0.55 8.24 7.68 1a6aA1 VAL 132 HA -0.02 0.27 0.45 -0.75 4.13 4.08 1a6aA1 VAL 132 HB 0.17 0.02 0.09 -0.04 2.12 2.36 1a6aA1 VAL 132 HG13 0.10 -0.05 0.08 -0.04 0.97 1.06 1a6aA1 VAL 132 HG23 0.07 0.02 0.11 -0.04 0.95 1.11 1a6aA1 SER 133 H 0.13 0.51 0.39 -0.55 8.46 8.94 1a6aA1 SER 133 HA 0.05 0.12 0.78 -0.75 4.49 4.69 1a6aA1 SER 133 HB2 0.27 -0.12 -0.05 -0.04 3.95 4.02 1a6aA1 SER 133 HB3 0.08 -0.01 0.11 -0.04 3.93 4.07 1a6aA1 GLU 134 H 0.07 0.28 0.24 -0.55 8.60 8.65 1a6aA1 GLU 134 HA -0.10 0.06 0.60 -0.75 4.29 4.10 1a6aA1 GLU 134 HB2 -0.59 0.12 0.32 -0.04 2.09 1.89 1a6aA1 GLU 134 HB3 -0.69 0.05 -0.09 -0.04 1.99 1.22 1a6aA1 GLU 134 HG2 -0.13 -0.07 -0.16 -0.04 2.34 1.93 1a6aA1 GLU 134 HG3 -0.11 -0.01 -0.20 -0.04 2.34 1.98 1a6aA1 THR 135 H -0.05 0.45 0.35 -0.55 8.28 8.48 1a6aA1 THR 135 HA 0.02 0.16 0.88 -0.75 4.39 4.70 1a6aA1 THR 135 HB 0.08 -0.06 0.20 -0.04 4.32 4.50 1a6aA1 THR 135 HG23 0.14 0.01 -0.08 -0.04 1.22 1.24 1a6aA1 VAL 136 H -0.11 0.05 0.10 -0.55 8.24 7.73 1a6aA1 VAL 136 HA -0.37 0.15 0.67 -0.75 4.13 3.83 1a6aA1 VAL 136 HB -0.15 -0.04 0.15 -0.04 2.12 2.04 1a6aA1 VAL 136 HG13 -0.64 0.00 -0.02 -0.04 0.97 0.27 1a6aA1 VAL 136 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.71 1a6aA1 PHE 137 H -0.06 0.07 0.09 -0.55 8.34 7.89 1a6aA1 PHE 137 HA 0.13 0.29 0.71 -0.75 4.62 5.00 1a6aA1 PHE 137 HB2 -0.10 -0.09 0.04 -0.04 3.15 2.96 1a6aA1 PHE 137 HB3 -0.28 0.09 -0.00 -0.04 3.06 2.82 1a6aA1 PHE 137 HD2 0.18 -0.00 -0.04 -0.04 7.28 7.37 1a6aA1 PHE 137 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.36 1a6aA1 PHE 137 HZ 0.05 -0.13 -0.02 -0.04 7.32 7.18 1a6aA1 LEU 138 H 0.29 0.50 0.20 -0.55 8.37 8.82 1a6aA1 LEU 138 HA 0.21 0.13 0.75 -0.75 4.35 4.68 1a6aA1 LEU 138 HB2 0.25 -0.03 -0.07 -0.04 1.64 1.75 1a6aA1 LEU 138 HB3 0.18 -0.00 -0.02 -0.04 1.64 1.75 1a6aA1 LEU 138 HG 0.28 0.06 -0.12 -0.04 1.64 1.82 1a6aA1 LEU 138 HD13 0.30 -0.02 -0.05 -0.04 0.93 1.11 1a6aA1 LEU 138 HD23 0.13 -0.04 -0.34 -0.04 0.89 0.59 1a6aA1 PRO 139 HA -0.02 0.29 0.52 -0.51 4.44 4.72 1a6aA1 PRO 139 HB2 -0.01 0.03 -0.12 -0.04 2.28 2.14 1a6aA1 PRO 139 HB3 0.08 0.03 -0.03 -0.04 2.02 2.06 1a6aA1 PRO 139 HG2 0.04 -0.02 -0.15 -0.04 2.03 1.85 1a6aA1 PRO 139 HG3 0.02 0.01 -0.11 -0.04 2.03 1.91 1a6aA1 PRO 139 HD2 0.11 0.04 0.08 -0.04 3.68 3.87 1a6aA1 PRO 139 HD3 0.14 0.17 0.08 -0.04 3.65 4.00 1a6aA1 ARG 140 H -0.14 0.35 0.18 -0.55 8.46 8.30 1a6aA1 ARG 140 HA -0.02 0.14 0.66 -0.75 4.34 4.37 1a6aA1 ARG 140 HB2 -0.13 -0.17 -0.17 -0.04 1.90 1.38 1a6aA1 ARG 140 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 1a6aA1 ARG 140 HG2 0.03 0.10 -0.37 -0.04 1.67 1.40 1a6aA1 ARG 140 HG3 -0.07 0.13 -0.60 -0.04 1.67 1.09 1a6aA1 ARG 140 HD2 -0.06 0.09 -0.60 -0.04 3.22 2.61 1a6aA1 ARG 140 HD3 -0.12 -0.08 -0.30 -0.04 3.22 2.67 1a6aA1 GLU 141 H -0.06 0.20 0.08 -0.55 8.60 8.28 1a6aA1 GLU 141 HA -0.07 0.09 0.33 -0.75 4.29 3.88 1a6aA1 GLU 141 HB2 -0.08 -0.01 0.08 -0.04 2.09 2.05 1a6aA1 GLU 141 HB3 -0.08 0.06 0.04 -0.04 1.99 1.97 1a6aA1 GLU 141 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1a6aA1 GLU 141 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.27 1a6aA1 ASP 142 H -0.16 0.04 -0.37 -0.55 8.40 7.37 1a6aA1 ASP 142 HA -0.45 0.16 0.49 -0.75 4.63 4.08 1a6aA1 ASP 142 HB2 -0.23 0.07 0.12 -0.04 2.71 2.63 1a6aA1 ASP 142 HB3 -0.17 0.00 0.02 -0.04 2.70 2.50 1a6aA1 HIS 143 H -0.21 0.35 -0.84 -0.55 8.41 7.18 1a6aA1 HIS 143 HA -0.27 0.04 0.37 -0.75 4.63 4.02 1a6aA1 HIS 143 HB2 -0.21 -0.03 0.18 -0.04 3.26 3.16 1a6aA1 HIS 143 HB3 -0.14 -0.02 0.06 -0.04 3.20 3.07 1a6aA1 HIS 143 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1a6aA1 HIS 143 HE1 -0.07 -0.03 -0.06 -0.04 7.75 7.55 1a6aA1 LEU 144 H -0.27 -0.12 -0.37 -0.55 8.37 7.08 1a6aA1 LEU 144 HA -0.42 0.22 0.70 -0.75 4.35 4.10 1a6aA1 LEU 144 HB2 -0.18 -0.13 -0.09 -0.04 1.64 1.20 1a6aA1 LEU 144 HB3 -0.21 -0.19 0.13 -0.04 1.64 1.33 1a6aA1 LEU 144 HG -0.11 0.14 -0.15 -0.04 1.64 1.48 1a6aA1 LEU 144 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 1a6aA1 LEU 144 HD23 -0.10 0.00 -0.19 -0.04 0.89 0.56 1a6aA1 PHE 145 H -0.39 0.19 0.24 -0.55 8.34 7.83 1a6aA1 PHE 145 HA -0.15 0.34 1.15 -0.75 4.62 5.20 1a6aA1 PHE 145 HB2 -1.11 0.10 -0.06 -0.04 3.15 2.04 1a6aA1 PHE 145 HB3 -0.28 0.04 -0.00 -0.04 3.06 2.78 1a6aA1 PHE 145 HD2 -0.26 0.11 -0.28 -0.04 7.28 6.81 1a6aA1 PHE 145 HE2 -0.22 -0.06 -0.18 -0.04 7.38 6.88 1a6aA1 PHE 145 HZ -0.38 -0.04 -0.15 -0.04 7.32 6.71 1a6aA1 ARG 146 H 0.24 0.61 0.31 -0.55 8.46 9.07 1a6aA1 ARG 146 HA 0.18 0.27 0.93 -0.75 4.34 4.96 1a6aA1 ARG 146 HB2 0.32 -0.06 -0.03 -0.04 1.90 2.08 1a6aA1 ARG 146 HB3 0.56 -0.04 0.10 -0.04 1.80 2.37 1a6aA1 ARG 146 HG2 0.27 -0.01 -0.00 -0.04 1.67 1.89 1a6aA1 ARG 146 HG3 0.14 -0.05 -0.27 -0.04 1.67 1.45 1a6aA1 ARG 146 HD2 0.38 0.01 -0.04 -0.04 3.22 3.53 1a6aA1 ARG 146 HD3 0.24 -0.05 -0.06 -0.04 3.22 3.31 1a6aA1 LYS 147 H 0.31 0.31 0.19 -0.55 8.42 8.68 1a6aA1 LYS 147 HA 0.24 0.07 0.51 -0.75 4.32 4.39 1a6aA1 LYS 147 HB2 0.32 0.18 -0.12 -0.04 1.87 2.20 1a6aA1 LYS 147 HB3 0.24 -0.05 -0.21 -0.04 1.79 1.72 1a6aA1 LYS 147 HG2 0.15 -0.00 -0.27 -0.04 1.46 1.30 1a6aA1 LYS 147 HG3 -0.08 0.12 -0.14 -0.04 1.46 1.31 1a6aA1 LYS 147 HD2 -0.30 0.01 -0.16 -0.04 1.69 1.20 1a6aA1 LYS 147 HD3 0.03 -0.06 -0.17 -0.04 1.68 1.44 1a6aA1 LYS 147 HE2 -0.09 -0.06 -0.08 -0.04 2.99 2.73 1a6aA1 LYS 147 HE3 0.36 -0.02 -0.07 -0.04 2.99 3.22 1a6aA1 PHE 148 H 0.34 0.14 0.20 -0.55 8.34 8.47 1a6aA1 PHE 148 HA 0.06 0.33 1.15 -0.75 4.62 5.40 1a6aA1 PHE 148 HB2 -0.21 -0.05 0.04 -0.04 3.15 2.89 1a6aA1 PHE 148 HB3 -0.62 0.02 -0.06 -0.04 3.06 2.35 1a6aA1 PHE 148 HD2 -0.07 -0.03 -0.09 -0.04 7.28 7.05 1a6aA1 PHE 148 HE2 -0.32 0.02 -0.06 -0.04 7.38 6.97 1a6aA1 PHE 148 HZ -0.68 0.04 -0.04 -0.04 7.32 6.60 1a6aA1 HIS 149 H 0.00 0.43 0.23 -0.55 8.41 8.53 1a6aA1 HIS 149 HA -0.05 0.16 1.03 -0.75 4.63 5.02 1a6aA1 HIS 149 HB2 -0.17 0.07 0.09 -0.04 3.26 3.21 1a6aA1 HIS 149 HB3 0.04 0.01 -0.04 -0.04 3.20 3.17 1a6aA1 HIS 149 HD2 -0.08 -0.02 -0.52 -0.04 6.97 6.31 1a6aA1 HIS 149 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 1a6aA1 TYR 150 H 0.17 0.67 0.27 -0.55 8.29 8.85 1a6aA1 TYR 150 HA 0.24 0.37 1.00 -0.75 4.56 5.42 1a6aA1 TYR 150 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.99 1a6aA1 TYR 150 HB3 -0.02 -0.02 -0.05 -0.04 2.98 2.85 1a6aA1 TYR 150 HD2 0.05 0.02 -0.31 -0.04 7.15 6.86 1a6aA1 TYR 150 HE2 -0.01 0.02 -0.19 -0.04 6.85 6.63 1a6aA1 LEU 151 H -0.20 0.35 0.05 -0.55 8.37 8.03 1a6aA1 LEU 151 HA -0.42 0.19 0.54 -0.75 4.35 3.90 1a6aA1 LEU 151 HB2 -2.55 0.04 -0.22 -0.04 1.64 -1.12 1a6aA1 LEU 151 HB3 -1.94 -0.10 0.06 -0.04 1.64 -0.38 1a6aA1 LEU 151 HG -0.61 0.05 -0.30 -0.04 1.64 0.74 1a6aA1 LEU 151 HD13 -0.36 0.01 -0.09 -0.04 0.93 0.45 1a6aA1 LEU 151 HD23 -0.71 -0.05 -0.12 -0.04 0.89 -0.02 1a6aA1 PRO 152 HA -0.09 0.07 0.76 -0.51 4.44 4.67 1a6aA1 PRO 152 HB2 -0.09 0.02 0.12 -0.04 2.28 2.28 1a6aA1 PRO 152 HB3 -0.10 0.02 0.09 -0.04 2.02 1.98 1a6aA1 PRO 152 HG2 -0.09 0.07 0.08 -0.04 2.03 2.05 1a6aA1 PRO 152 HG3 -0.11 -0.05 0.03 -0.04 2.03 1.86 1a6aA1 PRO 152 HD2 -0.12 0.12 0.11 -0.04 3.68 3.75 1a6aA1 PRO 152 HD3 -0.11 0.11 -0.10 -0.04 3.65 3.51 1a6aA1 PHE 153 H -0.09 0.85 0.47 -0.55 8.34 9.02 1a6aA1 PHE 153 HA -0.16 0.17 0.73 -0.75 4.62 4.61 1a6aA1 PHE 153 HB2 -0.23 -0.05 -0.00 -0.04 3.15 2.84 1a6aA1 PHE 153 HB3 -0.55 0.08 -0.26 -0.04 3.06 2.29 1a6aA1 PHE 153 HD2 -0.24 0.05 -0.18 -0.04 7.28 6.87 1a6aA1 PHE 153 HE2 -0.12 -0.09 -0.26 -0.04 7.38 6.87 1a6aA1 PHE 153 HZ -0.33 0.00 -0.13 -0.04 7.32 6.82 1a6aA1 LEU 154 H 0.00 0.16 0.09 -0.55 8.37 8.09 1a6aA1 LEU 154 HA -0.32 0.15 0.83 -0.75 4.35 4.26 1a6aA1 LEU 154 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.55 1a6aA1 LEU 154 HB3 -0.01 -0.07 0.15 -0.04 1.64 1.67 1a6aA1 LEU 154 HG -0.06 0.18 -0.11 -0.04 1.64 1.62 1a6aA1 LEU 154 HD13 -0.11 0.02 0.04 -0.04 0.93 0.84 1a6aA1 LEU 154 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 1a6aA1 PRO 155 HA 0.09 -0.12 0.38 -0.51 4.44 4.29 1a6aA1 PRO 155 HB2 -0.19 0.09 0.01 -0.04 2.28 2.16 1a6aA1 PRO 155 HB3 -0.32 -0.10 -0.10 -0.04 2.02 1.47 1a6aA1 PRO 155 HG2 -0.29 0.43 0.09 -0.04 2.03 2.22 1a6aA1 PRO 155 HG3 -0.50 -0.11 0.04 -0.04 2.03 1.42 1a6aA1 PRO 155 HD2 -0.26 0.26 0.04 -0.04 3.68 3.67 1a6aA1 PRO 155 HD3 -0.62 0.02 0.42 -0.04 3.65 3.43 1a6aA1 SER 156 H 0.34 0.03 0.20 -0.55 8.46 8.49 1a6aA1 SER 156 HA 0.14 0.27 0.86 -0.75 4.49 5.00 1a6aA1 SER 156 HB2 0.18 0.25 0.05 -0.04 3.95 4.38 1a6aA1 SER 156 HB3 0.27 -0.05 0.17 -0.04 3.93 4.28 1a6aA1 THR 157 H 0.15 -0.06 0.29 -0.55 8.28 8.11 1a6aA1 THR 157 HA 0.22 0.21 0.73 -0.75 4.39 4.79 1a6aA1 THR 157 HB 0.10 -0.01 0.02 -0.04 4.32 4.39 1a6aA1 THR 157 HG23 0.02 0.01 0.09 -0.04 1.22 1.30 1a6aA1 GLU 158 H 0.12 -0.20 0.25 -0.55 8.60 8.22 1a6aA1 GLU 158 HA 0.04 0.31 0.99 -0.75 4.29 4.88 1a6aA1 GLU 158 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 1a6aA1 GLU 158 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1a6aA1 GLU 158 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1a6aA1 GLU 158 HG3 0.03 0.10 -0.02 -0.04 2.34 2.40 1a6aA1 ASP 159 H 0.12 -0.10 0.09 -0.55 8.40 7.97 1a6aA1 ASP 159 HA -0.08 0.21 0.89 -0.75 4.63 4.90 1a6aA1 ASP 159 HB2 0.16 -0.04 0.06 -0.04 2.71 2.85 1a6aA1 ASP 159 HB3 -0.44 0.03 -0.01 -0.04 2.70 2.25 1a6aA1 VAL 160 H -0.20 0.16 0.21 -0.55 8.24 7.85 1a6aA1 VAL 160 HA -0.02 0.23 0.98 -0.75 4.13 4.56 1a6aA1 VAL 160 HB -0.18 0.09 0.07 -0.04 2.12 2.06 1a6aA1 VAL 160 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 1a6aA1 VAL 160 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.97 1a6aA1 TYR 161 H 0.30 0.43 0.20 -0.55 8.29 8.68 1a6aA1 TYR 161 HA 0.11 0.43 1.11 -0.75 4.56 5.45 1a6aA1 TYR 161 HB2 0.21 -0.01 -0.04 -0.04 3.06 3.17 1a6aA1 TYR 161 HB3 0.24 0.02 -0.05 -0.04 2.98 3.14 1a6aA1 TYR 161 HD2 0.21 0.02 -0.19 -0.04 7.15 7.16 1a6aA1 TYR 161 HE2 0.15 0.01 -0.13 -0.04 6.85 6.84 1a6aA1 ASP 162 H 0.26 0.39 0.27 -0.55 8.40 8.78 1a6aA1 ASP 162 HA 0.12 0.29 0.46 -0.75 4.63 4.74 1a6aA1 ASP 162 HB2 0.06 0.01 -0.13 -0.04 2.71 2.60 1a6aA1 ASP 162 HB3 0.07 -0.08 -0.22 -0.04 2.70 2.42 1a6aA1 CYS 163 H -0.08 0.40 0.04 -0.55 8.50 8.31 1a6aA1 CYS 163 HA -0.48 0.33 1.01 -0.75 4.58 4.69 1a6aA1 CYS 163 HB2 -0.95 0.00 -0.02 -0.04 2.97 1.97 1a6aA1 CYS 163 HB3 -0.38 -0.02 0.14 -0.04 2.97 2.67 1a6aA1 ARG 164 H -0.18 0.59 0.17 -0.55 8.46 8.48 1a6aA1 ARG 164 HA -0.12 0.27 0.86 -0.75 4.34 4.60 1a6aA1 ARG 164 HB2 -0.05 -0.08 -0.08 -0.04 1.90 1.65 1a6aA1 ARG 164 HB3 -0.08 -0.05 0.07 -0.04 1.80 1.71 1a6aA1 ARG 164 HG2 -0.09 0.03 -0.39 -0.04 1.67 1.18 1a6aA1 ARG 164 HG3 -0.06 0.12 -0.33 -0.04 1.67 1.35 1a6aA1 ARG 164 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 1a6aA1 ARG 164 HD3 -0.03 -0.05 -0.11 -0.04 3.22 2.99 1a6aA1 VAL 165 H -0.17 0.72 0.22 -0.55 8.24 8.46 1a6aA1 VAL 165 HA -0.24 0.17 0.80 -0.75 4.13 4.10 1a6aA1 VAL 165 HB -0.22 0.05 0.03 -0.04 2.12 1.93 1a6aA1 VAL 165 HG13 -0.30 -0.03 -0.27 -0.04 0.97 0.34 1a6aA1 VAL 165 HG23 -0.33 -0.02 -0.25 -0.04 0.95 0.30 1a6aA1 GLU 166 H -0.20 0.24 0.09 -0.55 8.60 8.19 1a6aA1 GLU 166 HA -0.12 0.17 0.86 -0.75 4.29 4.44 1a6aA1 GLU 166 HB2 -0.20 -0.03 0.02 -0.04 2.09 1.84 1a6aA1 GLU 166 HB3 -0.19 0.01 -0.10 -0.04 1.99 1.67 1a6aA1 GLU 166 HG2 -0.09 -0.01 -0.11 -0.04 2.34 2.08 1a6aA1 GLU 166 HG3 -0.12 0.05 -0.37 -0.04 2.34 1.86 1a6aA1 HIS 167 H -0.09 0.40 -0.01 -0.55 8.41 8.17 1a6aA1 HIS 167 HA -0.38 0.11 0.50 -0.75 4.63 4.10 1a6aA1 HIS 167 HB2 -0.25 -0.00 -0.41 -0.04 3.26 2.56 1a6aA1 HIS 167 HB3 -0.12 0.09 -0.25 -0.04 3.20 2.88 1a6aA1 HIS 167 HD2 -0.22 -0.01 -0.05 -0.04 6.97 6.65 1a6aA1 HIS 167 HE1 0.17 0.16 -0.16 -0.04 7.75 7.87 1a6aA1 TRP 168 H -0.80 0.19 -0.01 -0.55 7.97 6.80 1a6aA1 TRP 168 HA -0.06 0.05 0.28 -0.75 4.62 4.14 1a6aA1 TRP 168 HB2 -0.10 -0.01 0.07 -0.04 3.23 3.16 1a6aA1 TRP 168 HB3 -0.05 0.01 0.01 -0.04 3.23 3.17 1a6aA1 TRP 168 HD1 -0.22 0.04 0.02 -0.04 7.22 7.02 1a6aA1 TRP 168 HE1 -0.12 -0.08 -0.02 -0.04 10.20 9.93 1a6aA1 TRP 168 HE3 -0.05 0.04 -0.02 -0.04 7.59 7.52 1a6aA1 TRP 168 HZ2 -0.05 -0.03 -0.04 -0.04 7.44 7.27 1a6aA1 TRP 168 HZ3 -0.03 0.01 -0.05 -0.04 7.13 7.02 1a6aA1 TRP 168 HH2 -0.03 0.00 -0.05 -0.04 7.19 7.07 1a6aA1 GLY 169 H 0.52 0.10 -0.36 -0.55 8.43 8.15 1a6aA1 GLY 169 HA2 0.15 0.09 0.64 -0.51 4.01 4.39 1a6aA1 GLY 169 HA3 0.21 0.05 0.24 -0.51 4.01 3.99 1a6aA1 LEU 170 H 0.10 0.37 -0.21 -0.55 8.37 8.08 1a6aA1 LEU 170 HA 0.01 -0.04 0.41 -0.75 4.35 3.97 1a6aA1 LEU 170 HB2 0.05 0.07 -0.44 -0.04 1.64 1.27 1a6aA1 LEU 170 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1a6aA1 LEU 170 HG -0.04 0.10 -0.02 -0.04 1.64 1.65 1a6aA1 LEU 170 HD13 -0.06 -0.01 0.12 -0.04 0.93 0.93 1a6aA1 LEU 170 HD23 -0.08 -0.05 -0.04 -0.04 0.89 0.68 1a6aA1 ASP 171 H 0.01 0.09 0.09 -0.55 8.40 8.04 1a6aA1 ASP 171 HA 0.02 0.03 0.40 -0.75 4.63 4.32 1a6aA1 ASP 171 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 1a6aA1 ASP 171 HB3 0.01 -0.00 0.13 -0.04 2.70 2.79 1a6aA1 GLU 172 H -0.01 0.07 -0.01 -0.55 8.60 8.10 1a6aA1 GLU 172 HA -0.01 0.25 0.92 -0.75 4.29 4.70 1a6aA1 GLU 172 HB2 -0.02 0.01 -0.17 -0.04 2.09 1.87 1a6aA1 GLU 172 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1a6aA1 GLU 172 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 1a6aA1 GLU 172 HG3 -0.00 -0.04 -0.19 -0.04 2.34 2.06 1a6aA1 PRO 173 HA -0.07 0.14 0.42 -0.51 4.44 4.43 1a6aA1 PRO 173 HB2 -0.04 -0.05 0.09 -0.04 2.28 2.23 1a6aA1 PRO 173 HB3 -0.06 0.05 -0.10 -0.04 2.02 1.87 1a6aA1 PRO 173 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.99 1a6aA1 PRO 173 HG3 -0.04 0.06 0.02 -0.04 2.03 2.02 1a6aA1 PRO 173 HD2 -0.02 0.04 0.14 -0.04 3.68 3.80 1a6aA1 PRO 173 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1a6aA1 LEU 174 H -0.07 0.24 0.33 -0.55 8.37 8.33 1a6aA1 LEU 174 HA -0.05 -0.03 0.54 -0.75 4.35 4.06 1a6aA1 LEU 174 HB2 -0.06 -0.02 0.13 -0.04 1.64 1.65 1a6aA1 LEU 174 HB3 -0.07 0.07 0.22 -0.04 1.64 1.82 1a6aA1 LEU 174 HG -0.13 -0.06 0.09 -0.04 1.64 1.50 1a6aA1 LEU 174 HD13 -0.08 -0.01 -0.28 -0.04 0.93 0.52 1a6aA1 LEU 174 HD23 -0.10 -0.01 0.05 -0.04 0.89 0.78 1a6aA1 LEU 175 H -0.03 0.11 0.24 -0.55 8.37 8.15 1a6aA1 LEU 175 HA -0.07 0.17 0.73 -0.75 4.35 4.43 1a6aA1 LEU 175 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 1a6aA1 LEU 175 HB3 0.02 -0.11 -0.12 -0.04 1.64 1.39 1a6aA1 LEU 175 HG -0.03 0.00 -0.13 -0.04 1.64 1.44 1a6aA1 LEU 175 HD13 -0.02 0.06 -0.01 -0.04 0.93 0.92 1a6aA1 LEU 175 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1a6aA1 LYS 176 H -0.04 0.12 -0.08 -0.55 8.42 7.86 1a6aA1 LYS 176 HA 0.04 0.18 0.93 -0.75 4.32 4.71 1a6aA1 LYS 176 HB2 -0.08 0.10 -0.10 -0.04 1.87 1.74 1a6aA1 LYS 176 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 1a6aA1 LYS 176 HG2 -0.04 0.02 -0.18 -0.04 1.46 1.22 1a6aA1 LYS 176 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1a6aA1 LYS 176 HD2 -0.03 0.11 -0.11 -0.04 1.69 1.62 1a6aA1 LYS 176 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 1a6aA1 LYS 176 HE2 0.02 -0.03 0.06 -0.04 2.99 3.00 1a6aA1 LYS 176 HE3 0.04 -0.08 0.21 -0.04 2.99 3.12 1a6aA1 HIS 177 H 0.18 0.14 -0.04 -0.55 8.41 8.15 1a6aA1 HIS 177 HA 0.15 0.14 0.62 -0.75 4.63 4.78 1a6aA1 HIS 177 HB2 0.04 -0.03 0.06 -0.04 3.26 3.29 1a6aA1 HIS 177 HB3 0.04 -0.00 0.03 -0.04 3.20 3.23 1a6aA1 HIS 177 HD2 0.01 -0.02 -0.51 -0.04 6.97 6.40 1a6aA1 HIS 177 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.61 1a6aA1 TRP 178 H -0.39 0.58 0.42 -0.55 7.97 8.04 1a6aA1 TRP 178 HA 0.12 0.09 0.60 -0.75 4.62 4.68 1a6aA1 TRP 178 HB2 0.07 0.14 -0.15 -0.04 3.23 3.25 1a6aA1 TRP 178 HB3 0.07 -0.07 -0.03 -0.04 3.23 3.16 1a6aA1 TRP 178 HD1 0.09 0.15 -0.03 -0.04 7.22 7.39 1a6aA1 TRP 178 HE1 0.10 -0.03 -0.10 -0.04 10.20 10.13 1a6aA1 TRP 178 HE3 0.15 -0.09 -0.38 -0.04 7.59 7.23 1a6aA1 TRP 178 HZ2 0.18 -0.02 -0.11 -0.04 7.44 7.45 1a6aA1 TRP 178 HZ3 0.21 -0.04 -0.15 -0.04 7.13 7.11 1a6aA1 TRP 178 HH2 0.31 -0.03 -0.11 -0.04 7.19 7.32 1a6aA1 GLU 179 H -1.33 0.33 0.15 -0.55 8.60 7.21 1a6aA1 GLU 179 HA -0.30 0.01 0.37 -0.75 4.29 3.63 1a6aA1 GLU 179 HB2 -0.06 0.11 0.13 -0.04 2.09 2.23 1a6aA1 GLU 179 HB3 -0.09 0.09 0.10 -0.04 1.99 2.05 1a6aA1 GLU 179 HG2 0.10 -0.08 -0.14 -0.04 2.34 2.18 1a6aA1 GLU 179 HG3 -0.17 0.04 -0.19 -0.04 2.34 1.98 1a6aA1 PHE 180 H -0.05 0.16 0.02 -0.55 8.34 7.91 1a6aA1 PHE 180 HA -0.33 0.11 0.39 -0.75 4.62 4.04 1a6aA1 PHE 180 HB2 0.23 -0.07 0.09 -0.04 3.15 3.36 1a6aA1 PHE 180 HB3 0.05 0.08 0.13 -0.04 3.06 3.27 1a6aA1 PHE 180 HD2 0.07 0.19 0.12 -0.04 7.28 7.62 1a6aA1 PHE 180 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 1a6aA1 PHE 180 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28