============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 27 0.840 86.930 97.622 62.897 -99.200 -91.000 PHE 29 1.000 90.801 99.819 67.898 -99.200 -91.000 TYR 32 0.840 83.806 101.442 61.104 -99.200 -91.000 TYR 33 0.840 82.719 107.681 68.098 -99.200 -91.000 HIS 35 0.900 78.736 102.725 71.099 -99.200 -91.000 TRP 36 1.040 83.249 98.100 75.963 -99.200 -91.000 TRP6 36 1.020 84.215 95.940 76.125 -99.200 -91.000 HIS 41 0.900 74.914 84.985 82.622 -99.200 -91.000 TRP 47 1.040 75.491 102.198 75.182 -99.200 -91.000 TRP6 47 1.020 75.497 104.458 75.917 -99.200 -91.000 PHE 60 1.000 81.755 105.795 80.897 -99.200 -91.000 PHE 64 1.000 75.973 99.962 83.572 -99.200 -91.000 TYR 80 0.840 93.213 96.374 76.689 -99.200 -91.000 TYR 94 0.840 79.866 92.536 82.046 -99.200 -91.000 TYR 95 0.840 77.012 89.969 74.221 -99.200 -91.000 TYR 102 0.840 72.201 105.516 59.608 -99.200 -91.000 TYR 103 0.840 73.273 97.922 61.676 -99.200 -91.000 PHE 104 1.000 75.292 98.996 69.611 -99.200 -91.000 PHE 106 1.000 80.715 93.616 60.780 -99.200 -91.000 TRP 107 1.040 76.283 93.120 67.968 -99.200 -91.000 TRP6 107 1.020 75.398 93.663 70.085 -99.200 -91.000 TYR 126 0.840 79.609 60.641 89.749 -99.200 -91.000 TYR 149 0.840 80.063 72.527 86.330 -99.200 -91.000 PHE 150 1.000 81.250 79.307 91.381 -99.200 -91.000 TRP 158 1.040 77.254 62.671 74.440 -99.200 -91.000 TRP6 158 1.020 77.042 60.883 75.961 -99.200 -91.000 HIS 168 0.900 67.510 65.900 73.340 -99.200 -91.000 PHE 170 1.000 68.668 67.564 79.359 -99.200 -91.000 TYR 179 0.840 76.934 76.935 87.827 -99.200 -91.000 TRP 192 1.040 76.127 51.279 74.780 -99.200 -91.000 TRP6 192 1.020 74.938 50.482 76.635 -99.200 -91.000 HIS 203 0.900 85.183 73.429 85.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6tD1 GLU 1 HA -0.04 -0.04 0.17 -0.75 4.29 3.63 1a6tD1 GLU 1 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1a6tD1 GLU 1 HB3 -0.04 0.11 0.01 -0.04 1.99 2.04 1a6tD1 GLU 1 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1a6tD1 GLU 1 HG3 -0.08 -0.09 0.13 -0.04 2.34 2.26 1a6tD1 VAL 2 H -0.30 0.02 0.09 -0.55 8.24 7.49 1a6tD1 VAL 2 HA -0.12 0.28 0.63 -0.75 4.13 4.16 1a6tD1 VAL 2 HB -1.81 -0.03 0.10 -0.04 2.12 0.33 1a6tD1 VAL 2 HG13 -0.54 -0.02 -0.18 -0.04 0.97 0.19 1a6tD1 VAL 2 HG23 -0.53 -0.02 -0.09 -0.04 0.95 0.27 1a6tD1 GLN 3 H -0.02 0.53 0.37 -0.55 8.47 8.80 1a6tD1 GLN 3 HA -0.00 0.10 0.66 -0.75 4.36 4.37 1a6tD1 GLN 3 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1a6tD1 GLN 3 HB3 0.00 -0.05 -0.06 -0.04 2.02 1.87 1a6tD1 GLN 3 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 1a6tD1 GLN 3 HG3 -0.02 0.16 -0.57 -0.04 2.39 1.92 1a6tD1 GLN 3 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.85 1a6tD1 GLN 3 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1a6tD1 LEU 4 H 0.04 0.26 0.06 -0.55 8.37 8.19 1a6tD1 LEU 4 HA 0.02 0.37 0.88 -0.75 4.35 4.87 1a6tD1 LEU 4 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 1a6tD1 LEU 4 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.48 1a6tD1 LEU 4 HG 0.04 -0.03 -0.33 -0.04 1.64 1.28 1a6tD1 LEU 4 HD13 -0.08 -0.05 -0.25 -0.04 0.93 0.51 1a6tD1 LEU 4 HD23 0.12 0.03 -0.26 -0.04 0.89 0.75 1a6tD1 GLN 5 H -0.00 0.62 0.20 -0.55 8.47 8.74 1a6tD1 GLN 5 HA 0.02 0.08 0.93 -0.75 4.36 4.65 1a6tD1 GLN 5 HB2 -0.01 -0.02 0.21 -0.04 2.15 2.29 1a6tD1 GLN 5 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 1a6tD1 GLN 5 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 1a6tD1 GLN 5 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.17 1a6tD1 GLN 5 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.84 1a6tD1 GLN 5 HE22 -0.00 -0.16 -0.42 -0.04 7.69 7.07 1a6tD1 GLN 6 H 0.04 0.09 0.20 -0.55 8.47 8.25 1a6tD1 GLN 6 HA 0.05 0.19 0.88 -0.75 4.36 4.73 1a6tD1 GLN 6 HB2 0.08 0.04 0.02 -0.04 2.15 2.24 1a6tD1 GLN 6 HB3 0.12 0.12 0.06 -0.04 2.02 2.27 1a6tD1 GLN 6 HG2 0.04 0.11 0.03 -0.04 2.40 2.54 1a6tD1 GLN 6 HG3 0.03 -0.11 -0.02 -0.04 2.39 2.25 1a6tD1 GLN 6 HE21 0.16 0.41 0.21 -0.04 6.97 7.71 1a6tD1 GLN 6 HE22 0.22 0.12 -0.10 -0.04 7.69 7.89 1a6tD1 SER 7 H 0.08 0.24 0.23 -0.55 8.46 8.47 1a6tD1 SER 7 HA 0.03 0.05 0.48 -0.75 4.49 4.30 1a6tD1 SER 7 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 1a6tD1 SER 7 HB3 0.05 -0.03 0.14 -0.04 3.93 4.05 1a6tD1 GLY 8 H 0.03 0.01 0.16 -0.55 8.43 8.08 1a6tD1 GLY 8 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1a6tD1 GLY 8 HA3 0.01 0.01 0.38 -0.51 4.01 3.91 1a6tD1 PRO 9 HA 0.03 0.17 0.56 -0.51 4.44 4.69 1a6tD1 PRO 9 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.23 1a6tD1 PRO 9 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1a6tD1 PRO 9 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1a6tD1 PRO 9 HG3 0.01 0.02 0.14 -0.04 2.03 2.16 1a6tD1 PRO 9 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1a6tD1 PRO 9 HD3 0.01 0.11 0.26 -0.04 3.65 4.00 1a6tD1 ASP 10 H 0.05 0.54 0.40 -0.55 8.40 8.83 1a6tD1 ASP 10 HA 0.03 0.16 0.92 -0.75 4.63 4.98 1a6tD1 ASP 10 HB2 0.03 0.10 -0.18 -0.04 2.71 2.62 1a6tD1 ASP 10 HB3 0.04 -0.08 -0.03 -0.04 2.70 2.59 1a6tD1 LEU 11 H 0.04 0.25 0.18 -0.55 8.37 8.30 1a6tD1 LEU 11 HA 0.09 0.34 1.01 -0.75 4.35 5.03 1a6tD1 LEU 11 HB2 0.07 -0.06 0.00 -0.04 1.64 1.62 1a6tD1 LEU 11 HB3 0.08 -0.03 0.14 -0.04 1.64 1.80 1a6tD1 LEU 11 HG 0.16 0.04 -0.32 -0.04 1.64 1.48 1a6tD1 LEU 11 HD13 0.35 0.05 -0.09 -0.04 0.93 1.20 1a6tD1 LEU 11 HD23 0.25 0.01 -0.09 -0.04 0.89 1.02 1a6tD1 VAL 12 H 0.09 0.66 0.37 -0.55 8.24 8.81 1a6tD1 VAL 12 HA 0.05 0.15 0.76 -0.75 4.13 4.33 1a6tD1 VAL 12 HB 0.03 -0.03 0.03 -0.04 2.12 2.10 1a6tD1 VAL 12 HG13 0.03 -0.00 -0.32 -0.04 0.97 0.63 1a6tD1 VAL 12 HG23 0.04 -0.00 -0.35 -0.04 0.95 0.60 1a6tD1 LYS 13 H 0.03 0.10 0.13 -0.55 8.42 8.13 1a6tD1 LYS 13 HA 0.04 0.27 0.63 -0.75 4.32 4.50 1a6tD1 LYS 13 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 1a6tD1 LYS 13 HB3 0.01 0.10 -0.02 -0.04 1.79 1.84 1a6tD1 LYS 13 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1a6tD1 LYS 13 HG3 0.03 0.12 -0.05 -0.04 1.46 1.51 1a6tD1 LYS 13 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1a6tD1 LYS 13 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1a6tD1 LYS 13 HE2 0.01 0.08 -0.07 -0.04 2.99 2.96 1a6tD1 LYS 13 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1a6tD1 PRO 14 HA 0.03 0.16 0.25 -0.51 4.44 4.37 1a6tD1 PRO 14 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 1a6tD1 PRO 14 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1a6tD1 PRO 14 HG2 0.01 -0.01 -0.01 -0.04 2.03 1.98 1a6tD1 PRO 14 HG3 0.03 0.03 -0.15 -0.04 2.03 1.90 1a6tD1 PRO 14 HD2 0.01 0.11 0.04 -0.04 3.68 3.80 1a6tD1 PRO 14 HD3 0.03 0.13 -0.18 -0.04 3.65 3.58 1a6tD1 GLY 15 H 0.01 0.71 0.25 -0.55 8.43 8.86 1a6tD1 GLY 15 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1a6tD1 GLY 15 HA3 0.00 0.12 0.62 -0.51 4.01 4.24 1a6tD1 ALA 16 H 0.01 0.54 -0.40 -0.55 8.40 8.00 1a6tD1 ALA 16 HA -0.00 0.09 0.55 -0.75 4.34 4.22 1a6tD1 ALA 16 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 1a6tD1 SER 17 H -0.01 0.21 0.22 -0.55 8.46 8.34 1a6tD1 SER 17 HA -0.03 0.20 0.70 -0.75 4.49 4.61 1a6tD1 SER 17 HB2 -0.04 0.35 0.22 -0.04 3.95 4.43 1a6tD1 SER 17 HB3 -0.03 -0.10 -0.05 -0.04 3.93 3.70 1a6tD1 VAL 18 H -0.06 0.41 0.32 -0.55 8.24 8.35 1a6tD1 VAL 18 HA -0.03 0.18 0.81 -0.75 4.13 4.33 1a6tD1 VAL 18 HB -0.04 0.01 -0.09 -0.04 2.12 1.96 1a6tD1 VAL 18 HG13 -0.00 0.00 -0.25 -0.04 0.97 0.68 1a6tD1 VAL 18 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 1a6tD1 LYS 19 H -0.03 0.23 0.09 -0.55 8.42 8.16 1a6tD1 LYS 19 HA -0.09 0.36 1.10 -0.75 4.32 4.94 1a6tD1 LYS 19 HB2 -0.06 -0.01 -0.05 -0.04 1.87 1.71 1a6tD1 LYS 19 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1a6tD1 LYS 19 HG2 0.17 -0.01 -0.38 -0.04 1.46 1.20 1a6tD1 LYS 19 HG3 0.01 0.03 -0.20 -0.04 1.46 1.26 1a6tD1 LYS 19 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.43 1a6tD1 LYS 19 HD3 -0.45 -0.03 -0.14 -0.04 1.68 1.01 1a6tD1 LYS 19 HE2 -0.19 0.00 -0.15 -0.04 2.99 2.61 1a6tD1 LYS 19 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.72 1a6tD1 ILE 20 H -0.15 0.62 0.25 -0.55 8.25 8.42 1a6tD1 ILE 20 HA 0.04 0.10 0.71 -0.75 4.18 4.27 1a6tD1 ILE 20 HB -0.24 -0.03 0.12 -0.04 1.89 1.70 1a6tD1 ILE 20 HG12 -0.01 0.08 -0.09 -0.04 1.49 1.43 1a6tD1 ILE 20 HG13 -0.12 -0.09 -0.18 -0.04 1.21 0.78 1a6tD1 ILE 20 HG23 0.20 0.03 -0.05 -0.04 0.93 1.07 1a6tD1 ILE 20 HD13 -0.24 0.00 -0.10 -0.04 0.88 0.49 1a6tD1 SER 21 H 0.11 0.10 0.24 -0.55 8.46 8.36 1a6tD1 SER 21 HA 0.04 0.32 1.11 -0.75 4.49 5.21 1a6tD1 SER 21 HB2 -0.32 -0.01 0.02 -0.04 3.95 3.60 1a6tD1 SER 21 HB3 0.11 0.03 -0.05 -0.04 3.93 3.98 1a6tD1 CYS 22 H -0.11 0.33 0.13 -0.55 8.50 8.31 1a6tD1 CYS 22 HA 0.01 0.15 0.61 -0.75 4.58 4.60 1a6tD1 CYS 22 HB2 -0.03 0.03 -0.26 -0.04 2.97 2.68 1a6tD1 CYS 22 HB3 0.08 0.03 0.02 -0.04 2.97 3.06 1a6tD1 LYS 23 H -0.04 0.60 0.23 -0.55 8.42 8.65 1a6tD1 LYS 23 HA -0.16 0.21 1.09 -0.75 4.32 4.71 1a6tD1 LYS 23 HB2 -0.10 -0.08 0.08 -0.04 1.87 1.73 1a6tD1 LYS 23 HB3 -0.06 -0.05 0.19 -0.04 1.79 1.83 1a6tD1 LYS 23 HG2 -0.13 0.09 -0.09 -0.04 1.46 1.28 1a6tD1 LYS 23 HG3 -0.16 0.16 0.01 -0.04 1.46 1.43 1a6tD1 LYS 23 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.57 1a6tD1 LYS 23 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.51 1a6tD1 LYS 23 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1a6tD1 LYS 23 HE3 -0.06 0.00 -0.09 -0.04 2.99 2.80 1a6tD1 ALA 24 H -0.17 0.70 0.43 -0.55 8.40 8.81 1a6tD1 ALA 24 HA 0.03 0.32 1.14 -0.75 4.34 5.07 1a6tD1 ALA 24 HB3 0.19 -0.04 -0.01 -0.04 1.41 1.52 1a6tD1 SER 25 H -0.01 0.53 0.42 -0.55 8.46 8.86 1a6tD1 SER 25 HA -0.14 0.11 0.81 -0.75 4.49 4.51 1a6tD1 SER 25 HB2 -0.06 -0.06 0.15 -0.04 3.95 3.94 1a6tD1 SER 25 HB3 -0.07 0.06 -0.12 -0.04 3.93 3.75 1a6tD1 GLY 26 H -0.06 0.14 0.15 -0.55 8.43 8.12 1a6tD1 GLY 26 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1a6tD1 GLY 26 HA3 -0.02 0.38 0.32 -0.51 4.01 4.18 1a6tD1 TYR 27 H -0.11 0.19 -0.27 -0.55 8.29 7.54 1a6tD1 TYR 27 HA 0.01 0.14 0.56 -0.75 4.56 4.52 1a6tD1 TYR 27 HB2 0.00 -0.03 -0.00 -0.04 3.06 2.99 1a6tD1 TYR 27 HB3 -0.16 0.07 -0.40 -0.04 2.98 2.45 1a6tD1 TYR 27 HD2 0.02 0.09 -0.33 -0.04 7.15 6.89 1a6tD1 TYR 27 HE2 0.02 0.09 -0.14 -0.04 6.85 6.79 1a6tD1 SER 28 H 0.31 0.18 0.03 -0.55 8.46 8.44 1a6tD1 SER 28 HA 0.04 0.07 0.48 -0.75 4.49 4.33 1a6tD1 SER 28 HB2 0.11 0.05 0.07 -0.04 3.95 4.14 1a6tD1 SER 28 HB3 0.22 0.03 0.14 -0.04 3.93 4.27 1a6tD1 PHE 29 H -0.01 0.24 0.20 -0.55 8.34 8.23 1a6tD1 PHE 29 HA -0.42 0.08 0.21 -0.75 4.62 3.73 1a6tD1 PHE 29 HB2 -0.23 0.15 0.16 -0.04 3.15 3.18 1a6tD1 PHE 29 HB3 -0.08 -0.05 0.18 -0.04 3.06 3.07 1a6tD1 PHE 29 HD2 -0.09 0.03 -0.04 -0.04 7.28 7.14 1a6tD1 PHE 29 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.15 1a6tD1 PHE 29 HZ 0.03 0.00 -0.36 -0.04 7.32 6.95 1a6tD1 SER 30 H 0.13 0.12 -0.07 -0.55 8.46 8.09 1a6tD1 SER 30 HA -0.28 0.07 0.26 -0.75 4.49 3.79 1a6tD1 SER 30 HB2 0.02 -0.04 0.05 -0.04 3.95 3.93 1a6tD1 SER 30 HB3 0.09 0.05 0.01 -0.04 3.93 4.03 1a6tD1 THR 31 H 0.13 0.49 -0.76 -0.55 8.28 7.59 1a6tD1 THR 31 HA -0.03 0.16 0.86 -0.75 4.39 4.63 1a6tD1 THR 31 HB -0.17 -0.02 0.18 -0.04 4.32 4.26 1a6tD1 THR 31 HG23 0.02 -0.04 -0.13 -0.04 1.22 1.02 1a6tD1 TYR 32 H 0.14 0.36 -0.03 -0.55 8.29 8.21 1a6tD1 TYR 32 HA 0.02 0.16 0.80 -0.75 4.56 4.79 1a6tD1 TYR 32 HB2 0.08 0.02 -0.03 -0.04 3.06 3.10 1a6tD1 TYR 32 HB3 -0.04 0.03 -0.00 -0.04 2.98 2.93 1a6tD1 TYR 32 HD2 0.08 0.17 -0.08 -0.04 7.15 7.28 1a6tD1 TYR 32 HE2 0.02 -0.11 -0.03 -0.04 6.85 6.69 1a6tD1 TYR 33 H 0.26 0.28 0.22 -0.55 8.29 8.51 1a6tD1 TYR 33 HA 0.05 0.19 0.88 -0.75 4.56 4.93 1a6tD1 TYR 33 HB2 0.20 0.01 0.15 -0.04 3.06 3.38 1a6tD1 TYR 33 HB3 0.29 -0.00 -0.06 -0.04 2.98 3.17 1a6tD1 TYR 33 HD2 0.09 -0.04 -0.22 -0.04 7.15 6.94 1a6tD1 TYR 33 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.74 1a6tD1 MET 34 H 0.06 0.40 0.32 -0.55 8.47 8.69 1a6tD1 MET 34 HA 0.07 0.12 0.77 -0.75 4.52 4.73 1a6tD1 MET 34 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 1a6tD1 MET 34 HB3 0.05 -0.04 0.06 -0.04 2.03 2.05 1a6tD1 MET 34 HG2 -0.01 -0.03 -0.14 -0.04 2.63 2.41 1a6tD1 MET 34 HG3 -0.35 0.08 -0.24 -0.04 2.56 2.01 1a6tD1 MET 34 HE3 0.15 0.01 -0.16 -0.04 2.10 2.06 1a6tD1 HIS 35 H -0.04 0.65 0.31 -0.55 8.41 8.79 1a6tD1 HIS 35 HA 0.03 0.28 1.20 -0.75 4.63 5.39 1a6tD1 HIS 35 HB2 -0.10 0.10 0.07 -0.04 3.26 3.29 1a6tD1 HIS 35 HB3 0.22 -0.05 0.05 -0.04 3.20 3.39 1a6tD1 HIS 35 HD2 0.16 -0.10 -0.83 -0.04 6.97 6.16 1a6tD1 HIS 35 HE1 0.27 -0.00 -0.15 -0.04 7.75 7.83 1a6tD1 TRP 36 H 0.05 0.41 0.38 -0.55 7.97 8.26 1a6tD1 TRP 36 HA -0.07 0.42 1.16 -0.75 4.62 5.38 1a6tD1 TRP 36 HB2 -0.27 -0.10 0.12 -0.04 3.23 2.94 1a6tD1 TRP 36 HB3 -0.11 0.04 0.01 -0.04 3.23 3.12 1a6tD1 TRP 36 HD1 -0.20 0.03 -0.28 -0.04 7.22 6.73 1a6tD1 TRP 36 HE1 -0.06 0.01 -0.29 -0.04 10.20 9.82 1a6tD1 TRP 36 HE3 0.01 0.06 -0.19 -0.04 7.59 7.43 1a6tD1 TRP 36 HZ2 -0.03 0.00 -0.54 -0.04 7.44 6.83 1a6tD1 TRP 36 HZ3 0.01 0.01 -0.32 -0.04 7.13 6.78 1a6tD1 TRP 36 HH2 -0.03 0.03 -0.53 -0.04 7.19 6.62 1a6tD1 VAL 37 H 0.19 0.54 0.30 -0.55 8.24 8.72 1a6tD1 VAL 37 HA 0.15 0.17 0.99 -0.75 4.13 4.68 1a6tD1 VAL 37 HB 0.35 -0.03 -0.03 -0.04 2.12 2.36 1a6tD1 VAL 37 HG13 0.30 0.02 -0.22 -0.04 0.97 1.02 1a6tD1 VAL 37 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.52 1a6tD1 LYS 38 H 0.12 0.85 0.37 -0.55 8.42 9.20 1a6tD1 LYS 38 HA -0.08 0.29 1.08 -0.75 4.32 4.86 1a6tD1 LYS 38 HB2 0.12 -0.04 -0.04 -0.04 1.87 1.87 1a6tD1 LYS 38 HB3 0.07 0.04 0.13 -0.04 1.79 2.00 1a6tD1 LYS 38 HG2 -0.07 -0.01 -0.28 -0.04 1.46 1.06 1a6tD1 LYS 38 HG3 -0.34 0.02 -0.10 -0.04 1.46 0.99 1a6tD1 LYS 38 HD2 0.42 -0.02 -0.10 -0.04 1.69 1.94 1a6tD1 LYS 38 HD3 0.29 -0.05 -0.12 -0.04 1.68 1.77 1a6tD1 LYS 38 HE2 0.08 -0.03 -0.19 -0.04 2.99 2.82 1a6tD1 LYS 38 HE3 0.11 0.01 -0.23 -0.04 2.99 2.84 1a6tD1 GLN 39 H -0.20 0.80 0.43 -0.55 8.47 8.95 1a6tD1 GLN 39 HA 0.05 0.50 1.01 -0.75 4.36 5.17 1a6tD1 GLN 39 HB2 0.21 -0.02 -0.10 -0.04 2.15 2.20 1a6tD1 GLN 39 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 1a6tD1 GLN 39 HG2 0.01 -0.28 -0.30 -0.04 2.40 1.79 1a6tD1 GLN 39 HG3 0.06 0.32 -0.37 -0.04 2.39 2.36 1a6tD1 GLN 39 HE21 0.00 -0.05 -0.06 -0.04 6.97 6.82 1a6tD1 GLN 39 HE22 0.04 0.65 -0.00 -0.04 7.69 8.33 1a6tD1 SER 40 H 0.02 0.40 0.00 -0.55 8.46 8.34 1a6tD1 SER 40 HA -0.07 0.17 1.02 -0.75 4.49 4.86 1a6tD1 SER 40 HB2 0.06 -0.06 0.18 -0.04 3.95 4.09 1a6tD1 SER 40 HB3 0.08 0.09 0.16 -0.04 3.93 4.22 1a6tD1 HIS 41 H -0.23 0.20 -0.36 -0.55 8.41 7.47 1a6tD1 HIS 41 HA 0.00 -0.02 0.28 -0.75 4.63 4.14 1a6tD1 HIS 41 HB2 0.02 0.12 -0.17 -0.04 3.26 3.20 1a6tD1 HIS 41 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 1a6tD1 HIS 41 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.88 1a6tD1 HIS 41 HE1 0.00 0.10 -0.19 -0.04 7.75 7.62 1a6tD1 GLY 42 H 0.05 0.07 0.02 -0.55 8.43 8.02 1a6tD1 GLY 42 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1a6tD1 GLY 42 HA3 0.06 0.11 0.45 -0.51 4.01 4.12 1a6tD1 LYS 43 H 0.05 -0.06 -0.38 -0.55 8.42 7.47 1a6tD1 LYS 43 HA 0.04 0.18 0.61 -0.75 4.32 4.39 1a6tD1 LYS 43 HB2 0.06 0.26 -0.24 -0.04 1.87 1.92 1a6tD1 LYS 43 HB3 0.05 -0.58 0.21 -0.04 1.79 1.43 1a6tD1 LYS 43 HG2 0.05 0.23 -0.09 -0.04 1.46 1.61 1a6tD1 LYS 43 HG3 0.05 0.05 -0.03 -0.04 1.46 1.49 1a6tD1 LYS 43 HD2 0.04 -0.09 0.07 -0.04 1.69 1.68 1a6tD1 LYS 43 HD3 0.04 -0.00 0.08 -0.04 1.68 1.76 1a6tD1 LYS 43 HE2 0.03 -0.05 0.03 -0.04 2.99 2.97 1a6tD1 LYS 43 HE3 0.03 0.05 0.04 -0.04 2.99 3.07 1a6tD1 SER 44 H 0.05 0.16 0.09 -0.55 8.46 8.22 1a6tD1 SER 44 HA 0.06 0.03 0.34 -0.75 4.49 4.16 1a6tD1 SER 44 HB2 0.09 0.11 -0.05 -0.04 3.95 4.07 1a6tD1 SER 44 HB3 0.07 0.01 0.12 -0.04 3.93 4.09 1a6tD1 LEU 45 H 0.09 0.12 0.23 -0.55 8.37 8.27 1a6tD1 LEU 45 HA 0.14 0.21 0.82 -0.75 4.35 4.77 1a6tD1 LEU 45 HB2 0.14 -0.04 0.11 -0.04 1.64 1.81 1a6tD1 LEU 45 HB3 0.21 -0.03 -0.01 -0.04 1.64 1.76 1a6tD1 LEU 45 HG 0.06 0.07 -0.03 -0.04 1.64 1.69 1a6tD1 LEU 45 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1a6tD1 LEU 45 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.86 1a6tD1 GLU 46 H 0.18 0.62 0.33 -0.55 8.60 9.17 1a6tD1 GLU 46 HA 0.24 0.04 0.75 -0.75 4.29 4.57 1a6tD1 GLU 46 HB2 0.19 0.04 -0.17 -0.04 2.09 2.11 1a6tD1 GLU 46 HB3 0.21 0.03 0.03 -0.04 1.99 2.21 1a6tD1 GLU 46 HG2 0.33 0.11 -0.21 -0.04 2.34 2.52 1a6tD1 GLU 46 HG3 0.31 -0.05 0.06 -0.04 2.34 2.61 1a6tD1 TRP 47 H 0.42 0.12 0.14 -0.55 7.97 8.11 1a6tD1 TRP 47 HA 0.06 0.09 0.62 -0.75 4.62 4.64 1a6tD1 TRP 47 HB2 0.17 -0.00 0.09 -0.04 3.23 3.44 1a6tD1 TRP 47 HB3 0.13 -0.01 0.08 -0.04 3.23 3.38 1a6tD1 TRP 47 HD1 0.20 0.01 -0.01 -0.04 7.22 7.37 1a6tD1 TRP 47 HE1 0.58 0.03 -0.12 -0.04 10.20 10.65 1a6tD1 TRP 47 HE3 0.13 -0.04 -0.18 -0.04 7.59 7.46 1a6tD1 TRP 47 HZ2 0.02 0.01 -0.21 -0.04 7.44 7.21 1a6tD1 TRP 47 HZ3 0.12 0.05 -0.31 -0.04 7.13 6.95 1a6tD1 TRP 47 HH2 0.07 0.00 -0.29 -0.04 7.19 6.93 1a6tD1 ILE 48 H -0.51 0.57 0.45 -0.55 8.25 8.21 1a6tD1 ILE 48 HA -0.86 0.16 0.97 -0.75 4.18 3.69 1a6tD1 ILE 48 HB -0.34 0.02 0.16 -0.04 1.89 1.69 1a6tD1 ILE 48 HG12 -1.03 0.03 -0.13 -0.04 1.49 0.32 1a6tD1 ILE 48 HG13 -0.28 0.00 -0.18 -0.04 1.21 0.71 1a6tD1 ILE 48 HG23 -0.45 -0.01 -0.09 -0.04 0.93 0.34 1a6tD1 ILE 48 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.63 1a6tD1 GLY 49 H -1.06 0.26 0.40 -0.55 8.43 7.48 1a6tD1 GLY 49 HA2 -1.85 -0.01 0.39 -0.51 4.01 2.03 1a6tD1 GLY 49 HA3 -1.16 0.14 0.72 -0.51 4.01 3.20 1a6tD1 ARG 50 H -0.44 0.52 0.47 -0.55 8.46 8.46 1a6tD1 ARG 50 HA -0.27 0.28 1.05 -0.75 4.34 4.65 1a6tD1 ARG 50 HB2 -0.54 0.04 0.04 -0.04 1.90 1.41 1a6tD1 ARG 50 HB3 -1.50 -0.04 -0.13 -0.04 1.80 0.09 1a6tD1 ARG 50 HG2 0.25 -0.02 -0.12 -0.04 1.67 1.73 1a6tD1 ARG 50 HG3 -0.00 -0.09 0.06 -0.04 1.67 1.59 1a6tD1 ARG 50 HD2 -0.08 0.03 -0.30 -0.04 3.22 2.83 1a6tD1 ARG 50 HD3 0.28 0.02 -0.16 -0.04 3.22 3.32 1a6tD1 VAL 51 H -0.15 0.50 0.33 -0.55 8.24 8.37 1a6tD1 VAL 51 HA -0.16 0.30 0.80 -0.75 4.13 4.31 1a6tD1 VAL 51 HB -0.05 -0.01 -0.30 -0.04 2.12 1.72 1a6tD1 VAL 51 HG13 -0.02 0.00 -0.38 -0.04 0.97 0.53 1a6tD1 VAL 51 HG23 0.06 0.00 -0.13 -0.04 0.95 0.84 1a6tD1 ASP 52 H -0.21 0.44 -0.03 -0.55 8.40 8.05 1a6tD1 ASP 52 HA -0.63 0.21 0.78 -0.75 4.63 4.24 1a6tD1 ASP 52 HB2 -0.41 0.20 0.10 -0.04 2.71 2.56 1a6tD1 ASP 52 HB3 -0.15 -0.35 0.17 -0.04 2.70 2.33 1a6tD1 PRO 52 HA -0.03 0.03 0.21 -0.51 4.44 4.13 1a6tD1 PRO 52 HB2 -0.23 -0.06 0.02 -0.04 2.28 1.97 1a6tD1 PRO 52 HB3 -0.69 -0.03 -0.05 -0.04 2.02 1.22 1a6tD1 PRO 52 HG2 -0.24 0.32 0.19 -0.04 2.03 2.25 1a6tD1 PRO 52 HG3 -0.27 -0.06 0.09 -0.04 2.03 1.75 1a6tD1 PRO 52 HD2 -0.00 0.06 0.06 -0.04 3.68 3.76 1a6tD1 PRO 52 HD3 -0.09 0.19 0.35 -0.04 3.65 4.06 1a6tD1 ASP 53 H -0.03 0.06 -0.37 -0.55 8.40 7.51 1a6tD1 ASP 53 HA 0.03 0.18 0.86 -0.75 4.63 4.95 1a6tD1 ASP 53 HB2 0.02 0.08 0.13 -0.04 2.71 2.91 1a6tD1 ASP 53 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.68 1a6tD1 ASN 54 H -0.01 0.03 0.03 -0.55 8.53 8.04 1a6tD1 ASN 54 HA 0.01 0.24 0.76 -0.75 4.76 5.01 1a6tD1 ASN 54 HB2 0.01 0.05 0.18 -0.04 2.88 3.08 1a6tD1 ASN 54 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 1a6tD1 ASN 54 HD21 0.00 0.04 0.01 -0.04 7.03 7.05 1a6tD1 ASN 54 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1a6tD1 GLY 55 H -0.02 0.40 -0.43 -0.55 8.43 7.84 1a6tD1 GLY 55 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 1a6tD1 GLY 55 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1a6tD1 GLY 56 H -0.05 -0.08 -0.55 -0.55 8.43 7.20 1a6tD1 GLY 56 HA2 0.00 0.11 0.50 -0.51 4.01 4.11 1a6tD1 GLY 56 HA3 -0.03 -0.00 0.24 -0.51 4.01 3.71 1a6tD1 THR 57 H 0.05 0.16 0.27 -0.55 8.28 8.21 1a6tD1 THR 57 HA -0.08 0.33 0.95 -0.75 4.39 4.84 1a6tD1 THR 57 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 1a6tD1 THR 57 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1a6tD1 SER 58 H -0.17 0.48 0.34 -0.55 8.46 8.56 1a6tD1 SER 58 HA 0.19 0.11 0.70 -0.75 4.49 4.74 1a6tD1 SER 58 HB2 0.13 0.05 -0.16 -0.04 3.95 3.93 1a6tD1 SER 58 HB3 0.21 -0.09 0.04 -0.04 3.93 4.06 1a6tD1 PHE 59 H 0.30 0.20 0.19 -0.55 8.34 8.48 1a6tD1 PHE 59 HA -0.40 0.27 1.31 -0.75 4.62 5.04 1a6tD1 PHE 59 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.08 1a6tD1 PHE 59 HB3 -0.03 0.02 0.01 -0.04 3.06 3.01 1a6tD1 PHE 59 HD2 -0.05 -0.07 -0.13 -0.04 7.28 6.99 1a6tD1 PHE 59 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1a6tD1 PHE 59 HZ -0.09 -0.13 -0.03 -0.04 7.32 7.02 1a6tD1 ASN 60 H -0.04 0.60 0.29 -0.55 8.53 8.83 1a6tD1 ASN 60 HA 0.40 0.08 0.79 -0.75 4.76 5.29 1a6tD1 ASN 60 HB2 0.44 -0.03 -0.10 -0.04 2.88 3.14 1a6tD1 ASN 60 HB3 0.17 0.14 0.22 -0.04 2.79 3.28 1a6tD1 ASN 60 HD21 0.40 -0.06 0.02 -0.04 7.03 7.35 1a6tD1 ASN 60 HD22 0.48 0.26 0.08 -0.04 7.74 8.52 1a6tD1 GLN 61 H 0.24 0.20 0.13 -0.55 8.47 8.50 1a6tD1 GLN 61 HA 0.11 0.06 0.30 -0.75 4.36 4.08 1a6tD1 GLN 61 HB2 0.13 0.02 0.17 -0.04 2.15 2.43 1a6tD1 GLN 61 HB3 0.10 -0.06 0.13 -0.04 2.02 2.16 1a6tD1 GLN 61 HG2 0.06 -0.00 0.04 -0.04 2.40 2.46 1a6tD1 GLN 61 HG3 0.06 0.02 0.03 -0.04 2.39 2.45 1a6tD1 GLN 61 HE21 -0.01 0.03 -0.12 -0.04 6.97 6.84 1a6tD1 GLN 61 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 1a6tD1 LYS 62 H 0.11 0.05 -0.13 -0.55 8.42 7.90 1a6tD1 LYS 62 HA -0.10 0.02 0.17 -0.75 4.32 3.66 1a6tD1 LYS 62 HB2 -0.11 -0.05 0.10 -0.04 1.87 1.77 1a6tD1 LYS 62 HB3 -0.46 0.04 0.05 -0.04 1.79 1.37 1a6tD1 LYS 62 HG2 -0.28 -0.01 0.11 -0.04 1.46 1.24 1a6tD1 LYS 62 HG3 -0.30 -0.01 0.01 -0.04 1.46 1.11 1a6tD1 LYS 62 HD2 -1.59 -0.00 -0.11 -0.04 1.69 -0.05 1a6tD1 LYS 62 HD3 -1.45 0.07 -0.69 -0.04 1.68 -0.43 1a6tD1 LYS 62 HE2 -0.26 -0.02 -0.02 -0.04 2.99 2.64 1a6tD1 LYS 62 HE3 -0.35 0.01 -0.05 -0.04 2.99 2.56 1a6tD1 PHE 63 H 0.29 0.79 -0.20 -0.55 8.34 8.67 1a6tD1 PHE 63 HA 0.04 0.12 0.48 -0.75 4.62 4.50 1a6tD1 PHE 63 HB2 0.17 0.09 0.25 -0.04 3.15 3.62 1a6tD1 PHE 63 HB3 0.13 -0.10 0.10 -0.04 3.06 3.15 1a6tD1 PHE 63 HD2 0.06 0.05 0.04 -0.04 7.28 7.39 1a6tD1 PHE 63 HE2 0.11 -0.00 -0.05 -0.04 7.38 7.40 1a6tD1 PHE 63 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.28 1a6tD1 LYS 64 H 0.07 0.38 -0.01 -0.55 8.42 8.30 1a6tD1 LYS 64 HA -0.45 -0.01 0.21 -0.75 4.32 3.32 1a6tD1 LYS 64 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 1a6tD1 LYS 64 HB3 -0.09 -0.07 0.19 -0.04 1.79 1.77 1a6tD1 LYS 64 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.25 1a6tD1 LYS 64 HG3 -0.21 0.05 -0.24 -0.04 1.46 1.02 1a6tD1 LYS 64 HD2 -0.83 0.01 -0.00 -0.04 1.69 0.83 1a6tD1 LYS 64 HD3 -0.30 -0.04 -0.01 -0.04 1.68 1.29 1a6tD1 LYS 64 HE2 -0.27 0.03 -0.07 -0.04 2.99 2.64 1a6tD1 LYS 64 HE3 -0.36 -0.01 -0.03 -0.04 2.99 2.55 1a6tD1 GLY 65 H -0.08 0.09 0.21 -0.55 8.43 8.11 1a6tD1 GLY 65 HA2 -0.11 0.06 0.43 -0.51 4.01 3.88 1a6tD1 GLY 65 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.75 1a6tD1 LYS 66 H 0.00 0.97 -0.20 -0.55 8.42 8.63 1a6tD1 LYS 66 HA -0.01 0.10 0.75 -0.75 4.32 4.41 1a6tD1 LYS 66 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1a6tD1 LYS 66 HB3 0.15 -0.09 0.23 -0.04 1.79 2.05 1a6tD1 LYS 66 HG2 0.14 -0.09 -0.06 -0.04 1.46 1.41 1a6tD1 LYS 66 HG3 0.03 -0.01 0.08 -0.04 1.46 1.51 1a6tD1 LYS 66 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1a6tD1 LYS 66 HD3 0.07 -0.09 -0.03 -0.04 1.68 1.60 1a6tD1 LYS 66 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 1a6tD1 LYS 66 HE3 0.00 0.08 0.06 -0.04 2.99 3.10 1a6tD1 ALA 67 H 0.14 0.09 -0.03 -0.55 8.40 8.05 1a6tD1 ALA 67 HA -0.05 0.39 0.90 -0.75 4.34 4.82 1a6tD1 ALA 67 HB3 -0.00 -0.04 -0.04 -0.04 1.41 1.29 1a6tD1 ILE 68 H -0.08 0.46 0.21 -0.55 8.25 8.29 1a6tD1 ILE 68 HA 0.06 0.17 0.77 -0.75 4.18 4.43 1a6tD1 ILE 68 HB -0.06 -0.02 0.16 -0.04 1.89 1.93 1a6tD1 ILE 68 HG12 -0.04 -0.05 -0.07 -0.04 1.49 1.29 1a6tD1 ILE 68 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 1a6tD1 ILE 68 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1a6tD1 ILE 68 HD13 -0.04 0.01 -0.46 -0.04 0.88 0.34 1a6tD1 LEU 69 H 0.16 0.19 -0.05 -0.55 8.37 8.13 1a6tD1 LEU 69 HA -0.14 0.21 0.79 -0.75 4.35 4.46 1a6tD1 LEU 69 HB2 -0.07 0.00 0.01 -0.04 1.64 1.54 1a6tD1 LEU 69 HB3 -0.06 0.03 -0.12 -0.04 1.64 1.45 1a6tD1 LEU 69 HG -0.27 0.02 -0.14 -0.04 1.64 1.20 1a6tD1 LEU 69 HD13 -0.47 0.02 -0.25 -0.04 0.93 0.18 1a6tD1 LEU 69 HD23 -0.48 -0.02 -0.27 -0.04 0.89 0.08 1a6tD1 THR 70 H 0.05 0.67 0.35 -0.55 8.28 8.80 1a6tD1 THR 70 HA 0.07 0.16 0.76 -0.75 4.39 4.63 1a6tD1 THR 70 HB 0.04 0.05 -0.08 -0.04 4.32 4.29 1a6tD1 THR 70 HG23 0.10 -0.04 -0.19 -0.04 1.22 1.05 1a6tD1 VAL 71 H 0.13 0.30 0.18 -0.55 8.24 8.30 1a6tD1 VAL 71 HA 0.27 0.16 0.87 -0.75 4.13 4.68 1a6tD1 VAL 71 HB 0.16 0.03 0.03 -0.04 2.12 2.30 1a6tD1 VAL 71 HG13 0.46 -0.03 -0.20 -0.04 0.97 1.16 1a6tD1 VAL 71 HG23 0.16 -0.01 -0.33 -0.04 0.95 0.73 1a6tD1 ASP 72 H 0.19 0.76 0.21 -0.55 8.40 9.01 1a6tD1 ASP 72 HA 0.11 0.17 0.88 -0.75 4.63 5.03 1a6tD1 ASP 72 HB2 0.28 0.08 0.03 -0.04 2.71 3.05 1a6tD1 ASP 72 HB3 0.18 0.02 0.24 -0.04 2.70 3.11 1a6tD1 LYS 73 H 0.12 0.34 0.03 -0.55 8.42 8.35 1a6tD1 LYS 73 HA 0.26 0.04 0.23 -0.75 4.32 4.10 1a6tD1 LYS 73 HB2 0.12 0.09 0.16 -0.04 1.87 2.19 1a6tD1 LYS 73 HB3 0.09 0.02 -0.01 -0.04 1.79 1.84 1a6tD1 LYS 73 HG2 0.16 -0.06 0.08 -0.04 1.46 1.60 1a6tD1 LYS 73 HG3 0.29 -0.03 0.06 -0.04 1.46 1.74 1a6tD1 LYS 73 HD2 0.08 -0.09 -0.00 -0.04 1.69 1.64 1a6tD1 LYS 73 HD3 0.09 0.21 0.19 -0.04 1.68 2.14 1a6tD1 LYS 73 HE2 0.05 0.06 0.09 -0.04 2.99 3.15 1a6tD1 LYS 73 HE3 0.06 -0.03 0.05 -0.04 2.99 3.03 1a6tD1 SER 74 H 0.01 0.01 -0.47 -0.55 8.46 7.47 1a6tD1 SER 74 HA -0.02 0.20 0.78 -0.75 4.49 4.71 1a6tD1 SER 74 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 1a6tD1 SER 74 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1a6tD1 SER 75 H -0.06 0.23 0.06 -0.55 8.46 8.14 1a6tD1 SER 75 HA -0.08 0.16 0.66 -0.75 4.49 4.48 1a6tD1 SER 75 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 1a6tD1 SER 75 HB3 -0.04 0.03 0.11 -0.04 3.93 3.99 1a6tD1 SER 76 H -0.31 0.10 -0.41 -0.55 8.46 7.29 1a6tD1 SER 76 HA -1.42 -0.04 0.23 -0.75 4.49 2.51 1a6tD1 SER 76 HB2 -0.28 -0.01 -0.19 -0.04 3.95 3.44 1a6tD1 SER 76 HB3 -0.33 0.15 0.26 -0.04 3.93 3.97 1a6tD1 THR 77 H -0.47 0.23 -0.10 -0.55 8.28 7.38 1a6tD1 THR 77 HA -0.30 0.31 1.13 -0.75 4.39 4.78 1a6tD1 THR 77 HB -0.30 -0.12 -0.06 -0.04 4.32 3.80 1a6tD1 THR 77 HG23 -0.52 0.02 -0.30 -0.04 1.22 0.37 1a6tD1 ALA 78 H -0.02 0.76 0.33 -0.55 8.40 8.91 1a6tD1 ALA 78 HA 0.21 0.10 0.97 -0.75 4.34 4.87 1a6tD1 ALA 78 HB3 0.32 0.01 0.02 -0.04 1.41 1.72 1a6tD1 TYR 79 H 0.29 0.74 0.25 -0.55 8.29 9.02 1a6tD1 TYR 79 HA 0.09 0.29 1.05 -0.75 4.56 5.24 1a6tD1 TYR 79 HB2 0.00 -0.08 -0.07 -0.04 3.06 2.87 1a6tD1 TYR 79 HB3 -0.05 0.05 -0.12 -0.04 2.98 2.82 1a6tD1 TYR 79 HD2 0.02 0.02 -0.28 -0.04 7.15 6.87 1a6tD1 TYR 79 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.67 1a6tD1 MET 80 H -0.23 0.79 0.27 -0.55 8.47 8.75 1a6tD1 MET 80 HA -0.46 0.22 0.85 -0.75 4.52 4.38 1a6tD1 MET 80 HB2 -2.31 -0.00 -0.14 -0.04 2.15 -0.34 1a6tD1 MET 80 HB3 -1.18 -0.04 0.03 -0.04 2.03 0.80 1a6tD1 MET 80 HG2 -0.53 0.03 -0.37 -0.04 2.63 1.73 1a6tD1 MET 80 HG3 -0.64 -0.02 -0.12 -0.04 2.56 1.74 1a6tD1 MET 80 HE3 -0.61 -0.00 -0.14 -0.04 2.10 1.30 1a6tD1 GLU 81 H -0.20 0.39 0.18 -0.55 8.60 8.42 1a6tD1 GLU 81 HA -0.14 0.38 1.20 -0.75 4.29 4.97 1a6tD1 GLU 81 HB2 -0.09 -0.05 -0.00 -0.04 2.09 1.91 1a6tD1 GLU 81 HB3 -0.09 -0.02 0.17 -0.04 1.99 2.01 1a6tD1 GLU 81 HG2 -0.07 0.03 -0.34 -0.04 2.34 1.91 1a6tD1 GLU 81 HG3 -0.08 0.03 -0.13 -0.04 2.34 2.12 1a6tD1 LEU 82 H 0.00 0.45 -0.14 -0.55 8.37 8.14 1a6tD1 LEU 82 HA 0.03 0.08 0.30 -0.75 4.35 4.00 1a6tD1 LEU 82 HB2 0.02 -0.05 -0.10 -0.04 1.64 1.46 1a6tD1 LEU 82 HB3 0.04 0.03 -0.18 -0.04 1.64 1.49 1a6tD1 LEU 82 HG -0.01 0.17 -0.21 -0.04 1.64 1.56 1a6tD1 LEU 82 HD13 0.00 -0.05 -0.41 -0.04 0.93 0.42 1a6tD1 LEU 82 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.63 1a6tD1 GLY 82 H -0.04 0.54 0.27 -0.55 8.43 8.66 1a6tD1 GLY 82 HA2 -0.03 0.09 0.86 -0.51 4.01 4.42 1a6tD1 GLY 82 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1a6tD1 SER 82 H -0.02 0.17 0.10 -0.55 8.46 8.17 1a6tD1 SER 82 HA -0.01 0.08 0.34 -0.75 4.49 4.14 1a6tD1 SER 82 HB2 -0.01 0.12 -0.01 -0.04 3.95 4.01 1a6tD1 SER 82 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 1a6tD1 LEU 82 H 0.00 0.45 -0.14 -0.55 8.37 8.14 1a6tD1 LEU 82 HA 0.03 0.08 0.30 -0.75 4.35 4.00 1a6tD1 LEU 82 HB2 0.02 -0.05 -0.10 -0.04 1.64 1.46 1a6tD1 LEU 82 HB3 0.04 0.03 -0.18 -0.04 1.64 1.49 1a6tD1 LEU 82 HG -0.01 0.17 -0.21 -0.04 1.64 1.56 1a6tD1 LEU 82 HD13 0.00 -0.05 -0.41 -0.04 0.93 0.42 1a6tD1 LEU 82 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.63 1a6tD1 THR 83 H 0.04 0.14 0.14 -0.55 8.28 8.06 1a6tD1 THR 83 HA 0.03 0.20 0.86 -0.75 4.39 4.72 1a6tD1 THR 83 HB 0.02 -0.08 0.18 -0.04 4.32 4.40 1a6tD1 THR 83 HG23 0.01 0.08 -0.07 -0.04 1.22 1.20 1a6tD1 SER 84 H 0.04 0.17 0.16 -0.55 8.46 8.28 1a6tD1 SER 84 HA 0.07 0.27 0.58 -0.75 4.49 4.65 1a6tD1 SER 84 HB2 0.06 0.06 0.19 -0.04 3.95 4.21 1a6tD1 SER 84 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1a6tD1 GLU 85 H 0.05 0.06 -0.13 -0.55 8.60 8.04 1a6tD1 GLU 85 HA 0.07 0.25 0.75 -0.75 4.29 4.61 1a6tD1 GLU 85 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1a6tD1 GLU 85 HB3 0.06 0.06 0.17 -0.04 1.99 2.23 1a6tD1 GLU 85 HG2 0.04 -0.10 0.00 -0.04 2.34 2.24 1a6tD1 GLU 85 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1a6tD1 ASP 86 H 0.09 0.20 -0.78 -0.55 8.40 7.36 1a6tD1 ASP 86 HA 0.17 0.16 0.64 -0.75 4.63 4.85 1a6tD1 ASP 86 HB2 0.09 0.21 0.01 -0.04 2.71 2.98 1a6tD1 ASP 86 HB3 0.14 0.01 0.04 -0.04 2.70 2.85 1a6tD1 SER 87 H 0.12 0.22 -0.39 -0.55 8.46 7.86 1a6tD1 SER 87 HA 0.17 0.19 0.73 -0.75 4.49 4.82 1a6tD1 SER 87 HB2 0.12 0.20 0.31 -0.04 3.95 4.54 1a6tD1 SER 87 HB3 0.16 0.01 0.14 -0.04 3.93 4.19 1a6tD1 ALA 88 H 0.04 0.43 0.32 -0.55 8.40 8.64 1a6tD1 ALA 88 HA -0.18 0.00 0.54 -0.75 4.34 3.95 1a6tD1 ALA 88 HB3 -0.29 0.12 -0.13 -0.04 1.41 1.06 1a6tD1 VAL 89 H -0.51 0.77 0.47 -0.55 8.24 8.42 1a6tD1 VAL 89 HA -0.35 0.24 1.08 -0.75 4.13 4.34 1a6tD1 VAL 89 HB -0.39 -0.10 0.18 -0.04 2.12 1.77 1a6tD1 VAL 89 HG13 -0.58 0.00 -0.17 -0.04 0.97 0.18 1a6tD1 VAL 89 HG23 -0.49 -0.01 -0.04 -0.04 0.95 0.37 1a6tD1 TYR 90 H -0.12 0.83 0.40 -0.55 8.29 8.85 1a6tD1 TYR 90 HA -0.04 0.31 1.18 -0.75 4.56 5.25 1a6tD1 TYR 90 HB2 0.06 0.01 0.13 -0.04 3.06 3.21 1a6tD1 TYR 90 HB3 0.19 -0.00 -0.03 -0.04 2.98 3.10 1a6tD1 TYR 90 HD2 0.00 0.04 -0.08 -0.04 7.15 7.07 1a6tD1 TYR 90 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1a6tD1 TYR 91 H 0.28 0.76 0.41 -0.55 8.29 9.19 1a6tD1 TYR 91 HA 0.10 0.13 0.95 -0.75 4.56 4.99 1a6tD1 TYR 91 HB2 0.18 -0.07 0.01 -0.04 3.06 3.14 1a6tD1 TYR 91 HB3 0.21 -0.03 -0.03 -0.04 2.98 3.09 1a6tD1 TYR 91 HD2 0.16 0.03 -0.19 -0.04 7.15 7.11 1a6tD1 TYR 91 HE2 -0.00 0.07 -0.21 -0.04 6.85 6.67 1a6tD1 CYS 92 H -0.07 0.14 0.16 -0.55 8.50 8.19 1a6tD1 CYS 92 HA -1.08 0.45 0.99 -0.75 4.58 4.17 1a6tD1 CYS 92 HB2 -1.28 0.06 -0.05 -0.04 2.97 1.66 1a6tD1 CYS 92 HB3 -1.55 0.02 -0.14 -0.04 2.97 1.26 1a6tD1 ALA 93 H -0.64 0.62 0.21 -0.55 8.40 8.03 1a6tD1 ALA 93 HA -0.50 0.25 1.11 -0.75 4.34 4.45 1a6tD1 ALA 93 HB3 -1.66 -0.02 -0.07 -0.04 1.41 -0.38 1a6tD1 ARG 94 H -0.26 0.38 0.21 -0.55 8.46 8.23 1a6tD1 ARG 94 HA -0.04 0.23 0.76 -0.75 4.34 4.53 1a6tD1 ARG 94 HB2 -0.16 0.07 -0.06 -0.04 1.90 1.71 1a6tD1 ARG 94 HB3 -0.16 -0.02 0.00 -0.04 1.80 1.58 1a6tD1 ARG 94 HG2 -0.17 -0.03 0.03 -0.04 1.67 1.46 1a6tD1 ARG 94 HG3 -0.21 -0.08 -0.35 -0.04 1.67 0.99 1a6tD1 ARG 94 HD2 -1.06 0.08 -0.17 -0.04 3.22 2.03 1a6tD1 ARG 94 HD3 -1.23 0.01 -0.14 -0.04 3.22 1.82 1a6tD1 ARG 95 H 0.06 0.66 0.31 -0.55 8.46 8.94 1a6tD1 ARG 95 HA -0.09 0.11 0.83 -0.75 4.34 4.43 1a6tD1 ARG 95 HB2 -0.41 0.01 -0.06 -0.04 1.90 1.40 1a6tD1 ARG 95 HB3 -0.08 0.02 -0.03 -0.04 1.80 1.66 1a6tD1 ARG 95 HG2 -0.26 -0.05 -0.41 -0.04 1.67 0.91 1a6tD1 ARG 95 HG3 -0.63 -0.06 -0.39 -0.04 1.67 0.56 1a6tD1 ARG 95 HD2 -0.71 -0.04 -0.19 -0.04 3.22 2.24 1a6tD1 ARG 95 HD3 -0.20 0.01 -0.21 -0.04 3.22 2.78 1a6tD1 ASP 96 H -0.02 0.39 0.22 -0.55 8.40 8.44 1a6tD1 ASP 96 HA 0.19 0.21 0.76 -0.75 4.63 5.03 1a6tD1 ASP 96 HB2 0.09 0.08 0.13 -0.04 2.71 2.97 1a6tD1 ASP 96 HB3 0.12 0.04 0.12 -0.04 2.70 2.94 1a6tD1 ASP 97 H -0.19 -0.23 0.24 -0.55 8.40 7.67 1a6tD1 ASP 97 HA -0.32 0.25 0.81 -0.75 4.63 4.62 1a6tD1 ASP 97 HB2 -1.32 -0.04 0.03 -0.04 2.71 1.34 1a6tD1 ASP 97 HB3 -0.62 0.05 0.07 -0.04 2.70 2.15 1a6tD1 TYR 98 H -0.20 -0.25 0.22 -0.55 8.29 7.50 1a6tD1 TYR 98 HA -0.12 0.32 1.06 -0.75 4.56 5.07 1a6tD1 TYR 98 HB2 -0.22 -0.05 0.11 -0.04 3.06 2.86 1a6tD1 TYR 98 HB3 -0.14 0.05 0.04 -0.04 2.98 2.89 1a6tD1 TYR 98 HD2 -0.14 0.03 -0.02 -0.04 7.15 6.98 1a6tD1 TYR 98 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.73 1a6tD1 TYR 99 H 0.35 -0.03 0.18 -0.55 8.29 8.23 1a6tD1 TYR 99 HA -0.35 0.30 0.89 -0.75 4.56 4.65 1a6tD1 TYR 99 HB2 -0.06 -0.00 0.08 -0.04 3.06 3.03 1a6tD1 TYR 99 HB3 -0.05 0.04 -0.15 -0.04 2.98 2.77 1a6tD1 TYR 99 HD2 -0.03 -0.11 -0.01 -0.04 7.15 6.97 1a6tD1 TYR 99 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 1a6tD1 PHE 100 H -0.14 0.21 0.05 -0.55 8.34 7.89 1a6tD1 PHE 100 HA -0.40 0.20 0.68 -0.75 4.62 4.34 1a6tD1 PHE 100 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.18 1a6tD1 PHE 100 HB3 -1.08 0.05 -0.09 -0.04 3.06 1.91 1a6tD1 PHE 100 HD2 -0.20 0.05 -0.23 -0.04 7.28 6.86 1a6tD1 PHE 100 HE2 -0.38 0.01 -0.13 -0.04 7.38 6.84 1a6tD1 PHE 100 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.11 1a6tD1 ASP 101 H -0.31 0.24 0.17 -0.55 8.40 7.95 1a6tD1 ASP 101 HA -0.84 0.11 0.53 -0.75 4.63 3.68 1a6tD1 ASP 101 HB2 -0.41 0.03 0.05 -0.04 2.71 2.34 1a6tD1 ASP 101 HB3 -0.14 -0.11 0.03 -0.04 2.70 2.45 1a6tD1 PHE 102 H -0.19 0.29 0.03 -0.55 8.34 7.92 1a6tD1 PHE 102 HA 0.03 0.20 0.76 -0.75 4.62 4.86 1a6tD1 PHE 102 HB2 -0.24 -0.08 0.01 -0.04 3.15 2.79 1a6tD1 PHE 102 HB3 -0.09 0.06 -0.06 -0.04 3.06 2.94 1a6tD1 PHE 102 HD2 -0.17 -0.02 -0.07 -0.04 7.28 6.99 1a6tD1 PHE 102 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.24 1a6tD1 PHE 102 HZ -0.03 -0.02 0.01 -0.04 7.32 7.23 1a6tD1 TRP 103 H 0.33 0.24 0.13 -0.55 7.97 8.11 1a6tD1 TRP 103 HA -0.13 0.13 1.02 -0.75 4.62 4.89 1a6tD1 TRP 103 HB2 -0.14 0.02 -0.00 -0.04 3.23 3.06 1a6tD1 TRP 103 HB3 -0.20 0.10 0.00 -0.04 3.23 3.09 1a6tD1 TRP 103 HD1 -0.21 -0.02 -0.41 -0.04 7.22 6.54 1a6tD1 TRP 103 HE1 -0.14 0.20 -0.07 -0.04 10.20 10.16 1a6tD1 TRP 103 HE3 -0.50 0.02 -0.11 -0.04 7.59 6.97 1a6tD1 TRP 103 HZ2 0.06 -0.03 -0.06 -0.04 7.44 7.38 1a6tD1 TRP 103 HZ3 -0.34 -0.04 -0.13 -0.04 7.13 6.58 1a6tD1 TRP 103 HH2 -0.16 -0.03 -0.10 -0.04 7.19 6.86 1a6tD1 GLY 104 H 0.11 0.13 0.21 -0.55 8.43 8.33 1a6tD1 GLY 104 HA2 0.08 0.32 0.87 -0.51 4.01 4.77 1a6tD1 GLY 104 HA3 0.06 -0.07 0.44 -0.51 4.01 3.94 1a6tD1 GLN 105 H 0.09 0.24 0.30 -0.55 8.47 8.55 1a6tD1 GLN 105 HA 0.13 0.09 0.48 -0.75 4.36 4.31 1a6tD1 GLN 105 HB2 0.07 -0.01 0.18 -0.04 2.15 2.35 1a6tD1 GLN 105 HB3 0.06 -0.01 0.21 -0.04 2.02 2.25 1a6tD1 GLN 105 HG2 0.07 0.18 -0.26 -0.04 2.40 2.34 1a6tD1 GLN 105 HG3 0.05 -0.03 0.04 -0.04 2.39 2.40 1a6tD1 GLN 105 HE21 0.04 0.22 0.15 -0.04 6.97 7.35 1a6tD1 GLN 105 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1a6tD1 GLY 106 H 0.18 -0.14 -0.44 -0.55 8.43 7.49 1a6tD1 GLY 106 HA2 0.01 0.08 0.32 -0.51 4.01 3.92 1a6tD1 GLY 106 HA3 -0.05 0.11 0.46 -0.51 4.01 4.02 1a6tD1 THR 107 H -0.08 0.50 0.27 -0.55 8.28 8.42 1a6tD1 THR 107 HA 0.04 0.22 0.78 -0.75 4.39 4.67 1a6tD1 THR 107 HB 0.17 -0.10 0.14 -0.04 4.32 4.49 1a6tD1 THR 107 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 1a6tD1 SER 108 H 0.02 0.20 0.10 -0.55 8.46 8.23 1a6tD1 SER 108 HA -0.04 0.13 0.94 -0.75 4.49 4.77 1a6tD1 SER 108 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1a6tD1 SER 108 HB3 0.05 -0.03 0.10 -0.04 3.93 4.02 1a6tD1 LEU 109 H 0.09 0.69 0.41 -0.55 8.37 9.01 1a6tD1 LEU 109 HA 0.11 0.25 1.13 -0.75 4.35 5.08 1a6tD1 LEU 109 HB2 0.21 -0.02 -0.12 -0.04 1.64 1.66 1a6tD1 LEU 109 HB3 0.42 0.03 0.17 -0.04 1.64 2.21 1a6tD1 LEU 109 HG 0.14 -0.02 -0.31 -0.04 1.64 1.41 1a6tD1 LEU 109 HD13 0.05 0.03 -0.15 -0.04 0.93 0.82 1a6tD1 LEU 109 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1a6tD1 THR 110 H 0.09 0.79 0.35 -0.55 8.28 8.96 1a6tD1 THR 110 HA 0.13 0.11 0.95 -0.75 4.39 4.83 1a6tD1 THR 110 HB 0.06 0.02 0.19 -0.04 4.32 4.55 1a6tD1 THR 110 HG23 0.12 -0.01 -0.20 -0.04 1.22 1.09 1a6tD1 VAL 111 H 0.13 0.21 0.08 -0.55 8.24 8.11 1a6tD1 VAL 111 HA 0.10 0.37 0.83 -0.75 4.13 4.68 1a6tD1 VAL 111 HB 0.09 -0.07 0.07 -0.04 2.12 2.18 1a6tD1 VAL 111 HG13 0.06 -0.01 -0.53 -0.04 0.97 0.44 1a6tD1 VAL 111 HG23 0.10 -0.00 -0.33 -0.04 0.95 0.68 1a6tD1 SER 112 H 0.11 0.72 0.24 -0.55 8.46 8.98 1a6tD1 SER 112 HA 0.06 0.04 0.64 -0.75 4.49 4.47 1a6tD1 SER 112 HB2 0.28 0.07 -0.37 -0.04 3.95 3.89 1a6tD1 SER 112 HB3 0.24 0.11 -0.16 -0.04 3.93 4.08 1a6tD1 SER 113 H -0.04 0.11 0.15 -0.55 8.46 8.15 1a6tD1 SER 113 HA -0.02 0.15 0.59 -0.75 4.49 4.45 1a6tD1 SER 113 HB2 -0.06 0.00 0.00 -0.04 3.95 3.85 1a6tD1 SER 113 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 1a6tD1 ALA 114 H -0.23 -0.09 -0.21 -0.55 8.40 7.32 1a6tD1 ALA 114 HA -0.26 0.04 0.39 -0.75 4.34 3.76 1a6tD1 ALA 114 HB3 -1.02 0.02 -0.00 -0.04 1.41 0.37 1a6tD1 LYS 115 H -0.16 0.09 0.15 -0.55 8.42 7.95 1a6tD1 LYS 115 HA 0.01 0.10 0.62 -0.75 4.32 4.30 1a6tD1 LYS 115 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1a6tD1 LYS 115 HB3 0.02 0.02 0.10 -0.04 1.79 1.88 1a6tD1 LYS 115 HG2 -0.05 -0.05 0.10 -0.04 1.46 1.42 1a6tD1 LYS 115 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1a6tD1 LYS 115 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1a6tD1 LYS 115 HD3 -0.04 0.05 -0.38 -0.04 1.68 1.26 1a6tD1 LYS 115 HE2 -0.03 0.06 0.04 -0.04 2.99 3.02 1a6tD1 LYS 115 HE3 -0.05 -0.05 0.05 -0.04 2.99 2.90 1a6tD1 THR 116 H 0.12 0.09 0.12 -0.55 8.28 8.07 1a6tD1 THR 116 HA 0.38 0.00 0.43 -0.75 4.39 4.45 1a6tD1 THR 116 HB 0.22 -0.04 0.03 -0.04 4.32 4.49 1a6tD1 THR 116 HG23 0.15 0.01 0.05 -0.04 1.22 1.38 1a6tD1 THR 117 H 0.30 0.05 0.23 -0.55 8.28 8.31 1a6tD1 THR 117 HA 0.12 0.18 0.82 -0.75 4.39 4.75 1a6tD1 THR 117 HB 0.15 -0.12 0.11 -0.04 4.32 4.42 1a6tD1 THR 117 HG23 0.07 0.07 0.08 -0.04 1.22 1.39 1a6tD1 PRO 118 HA 0.17 0.02 0.59 -0.51 4.44 4.71 1a6tD1 PRO 118 HB2 0.04 0.11 0.03 -0.04 2.28 2.41 1a6tD1 PRO 118 HB3 0.08 0.02 0.10 -0.04 2.02 2.19 1a6tD1 PRO 118 HG2 0.05 0.04 0.04 -0.04 2.03 2.11 1a6tD1 PRO 118 HG3 0.05 0.02 0.07 -0.04 2.03 2.12 1a6tD1 PRO 118 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 1a6tD1 PRO 118 HD3 0.09 0.12 0.12 -0.04 3.65 3.94 1a6tD1 PRO 119 HA 0.04 0.23 0.35 -0.51 4.44 4.54 1a6tD1 PRO 119 HB2 -0.16 -0.05 -0.29 -0.04 2.28 1.74 1a6tD1 PRO 119 HB3 -0.12 0.02 -0.23 -0.04 2.02 1.65 1a6tD1 PRO 119 HG2 -0.23 -0.02 -0.12 -0.04 2.03 1.62 1a6tD1 PRO 119 HG3 -0.64 0.08 -0.08 -0.04 2.03 1.35 1a6tD1 PRO 119 HD2 -0.03 0.07 0.14 -0.04 3.68 3.81 1a6tD1 PRO 119 HD3 -0.03 0.10 0.21 -0.04 3.65 3.89 1a6tD1 SER 120 H -0.06 0.71 0.16 -0.55 8.46 8.72 1a6tD1 SER 120 HA -0.20 0.08 0.74 -0.75 4.49 4.36 1a6tD1 SER 120 HB2 -0.15 0.03 0.24 -0.04 3.95 4.04 1a6tD1 SER 120 HB3 -0.26 -0.04 0.03 -0.04 3.93 3.63 1a6tD1 VAL 121 H -0.27 0.19 0.03 -0.55 8.24 7.64 1a6tD1 VAL 121 HA -0.26 0.18 0.61 -0.75 4.13 3.91 1a6tD1 VAL 121 HB -0.16 -0.01 0.10 -0.04 2.12 2.01 1a6tD1 VAL 121 HG13 -0.14 -0.01 -0.29 -0.04 0.97 0.49 1a6tD1 VAL 121 HG23 -0.16 0.01 -0.17 -0.04 0.95 0.59 1a6tD1 TYR 122 H -0.12 0.69 0.32 -0.55 8.29 8.64 1a6tD1 TYR 122 HA 0.01 0.22 0.95 -0.75 4.56 4.99 1a6tD1 TYR 122 HB2 0.02 -0.04 0.18 -0.04 3.06 3.18 1a6tD1 TYR 122 HB3 0.02 0.04 0.02 -0.04 2.98 3.02 1a6tD1 TYR 122 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 1a6tD1 TYR 122 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1a6tD1 PRO 123 HA 0.09 0.12 0.70 -0.51 4.44 4.84 1a6tD1 PRO 123 HB2 0.11 0.02 -0.01 -0.04 2.28 2.36 1a6tD1 PRO 123 HB3 0.07 0.02 -0.03 -0.04 2.02 2.05 1a6tD1 PRO 123 HG2 0.11 0.00 0.22 -0.04 2.03 2.32 1a6tD1 PRO 123 HG3 0.10 0.06 0.12 -0.04 2.03 2.27 1a6tD1 PRO 123 HD2 0.22 0.08 0.28 -0.04 3.68 4.21 1a6tD1 PRO 123 HD3 0.11 0.20 0.17 -0.04 3.65 4.09 1a6tD1 LEU 124 H 0.12 0.62 0.17 -0.55 8.37 8.74 1a6tD1 LEU 124 HA 0.07 0.20 0.88 -0.75 4.35 4.75 1a6tD1 LEU 124 HB2 0.07 -0.13 0.13 -0.04 1.64 1.67 1a6tD1 LEU 124 HB3 0.05 0.04 -0.03 -0.04 1.64 1.66 1a6tD1 LEU 124 HG 0.11 0.02 -0.33 -0.04 1.64 1.40 1a6tD1 LEU 124 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.77 1a6tD1 LEU 124 HD23 0.08 0.02 -0.23 -0.04 0.89 0.72 1a6tD1 ALA 125 H 0.07 0.21 0.06 -0.55 8.40 8.20 1a6tD1 ALA 125 HA -0.12 0.11 0.76 -0.75 4.34 4.34 1a6tD1 ALA 125 HB3 0.24 0.00 0.08 -0.04 1.41 1.70 1a6tD1 PRO 126 HA 0.02 0.04 0.32 -0.51 4.44 4.30 1a6tD1 PRO 126 HB2 0.13 -0.00 -0.13 -0.04 2.28 2.24 1a6tD1 PRO 126 HB3 0.04 0.01 0.02 -0.04 2.02 2.05 1a6tD1 PRO 126 HG2 0.06 -0.03 0.04 -0.04 2.03 2.07 1a6tD1 PRO 126 HG3 -0.13 0.25 0.11 -0.04 2.03 2.21 1a6tD1 PRO 126 HD2 0.30 0.05 0.15 -0.04 3.68 4.15 1a6tD1 PRO 126 HD3 -0.42 0.15 0.25 -0.04 3.65 3.59 1a6tD1 VAL 127 H 0.04 0.06 0.02 -0.55 8.24 7.81 1a6tD1 VAL 127 HA 0.06 0.21 0.79 -0.75 4.13 4.44 1a6tD1 VAL 127 HB 0.03 0.08 0.07 -0.04 2.12 2.25 1a6tD1 VAL 127 HG13 0.02 -0.05 0.06 -0.04 0.97 0.96 1a6tD1 VAL 127 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.92 1a6tD1 CYS 128 H 0.03 0.08 -0.06 -0.55 8.50 8.00 1a6tD1 CYS 128 HA 0.05 0.21 0.70 -0.75 4.58 4.78 1a6tD1 CYS 128 HB2 0.02 -0.05 0.11 -0.04 2.97 3.01 1a6tD1 CYS 128 HB3 0.03 0.01 0.14 -0.04 2.97 3.10 1a6tD1 GLY 129 H 0.05 0.24 -0.15 -0.55 8.43 8.02 1a6tD1 GLY 129 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 1a6tD1 GLY 129 HA3 0.02 0.18 0.87 -0.51 4.01 4.57 1a6tD1 GLY 130 H 0.02 0.22 -0.05 -0.55 8.43 8.06 1a6tD1 GLY 130 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1a6tD1 GLY 130 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 1a6tD1 THR 131 H 0.01 0.28 0.00 -0.55 8.28 8.02 1a6tD1 THR 131 HA 0.00 0.03 0.39 -0.75 4.39 4.06 1a6tD1 THR 131 HB 0.01 0.07 -0.09 -0.04 4.32 4.27 1a6tD1 THR 131 HG23 -0.01 -0.05 0.04 -0.04 1.22 1.16 1a6tD1 THR 132 H 0.00 0.11 0.13 -0.55 8.28 7.97 1a6tD1 THR 132 HA 0.00 0.21 0.95 -0.75 4.39 4.80 1a6tD1 THR 132 HB 0.00 -0.03 0.15 -0.04 4.32 4.41 1a6tD1 THR 132 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1a6tD1 GLY 133 H 0.00 0.22 0.14 -0.55 8.43 8.25 1a6tD1 GLY 133 HA2 0.01 0.06 0.41 -0.51 4.01 3.97 1a6tD1 GLY 133 HA3 0.00 0.06 0.37 -0.51 4.01 3.94 1a6tD1 SER 134 H 0.00 0.17 0.15 -0.55 8.46 8.23 1a6tD1 SER 134 HA -0.00 0.03 0.29 -0.75 4.49 4.05 1a6tD1 SER 134 HB2 -0.00 -0.06 -0.24 -0.04 3.95 3.60 1a6tD1 SER 134 HB3 -0.01 0.15 0.18 -0.04 3.93 4.21 1a6tD1 SER 135 H 0.00 -0.08 -0.20 -0.55 8.46 7.64 1a6tD1 SER 135 HA 0.02 -0.04 0.32 -0.75 4.49 4.03 1a6tD1 SER 135 HB2 0.00 0.31 0.10 -0.04 3.95 4.32 1a6tD1 SER 135 HB3 0.03 -0.23 0.26 -0.04 3.93 3.94 1a6tD1 VAL 136 H 0.01 -0.03 -0.04 -0.55 8.24 7.63 1a6tD1 VAL 136 HA -0.00 -0.03 0.33 -0.75 4.13 3.67 1a6tD1 VAL 136 HB -0.01 0.45 0.22 -0.04 2.12 2.73 1a6tD1 VAL 136 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1a6tD1 VAL 136 HG23 0.16 -0.07 -0.22 -0.04 0.95 0.78 1a6tD1 THR 137 H -0.07 0.01 0.13 -0.55 8.28 7.80 1a6tD1 THR 137 HA -0.17 0.26 1.12 -0.75 4.39 4.85 1a6tD1 THR 137 HB -0.06 -0.06 0.09 -0.04 4.32 4.25 1a6tD1 THR 137 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.08 1a6tD1 LEU 138 H -0.28 0.64 0.47 -0.55 8.37 8.66 1a6tD1 LEU 138 HA -0.22 0.25 0.89 -0.75 4.35 4.51 1a6tD1 LEU 138 HB2 -0.49 -0.03 0.07 -0.04 1.64 1.15 1a6tD1 LEU 138 HB3 -0.25 0.00 0.11 -0.04 1.64 1.47 1a6tD1 LEU 138 HG -0.57 0.03 -0.29 -0.04 1.64 0.77 1a6tD1 LEU 138 HD13 -0.88 -0.02 -0.06 -0.04 0.93 -0.06 1a6tD1 LEU 138 HD23 -1.12 0.06 -0.02 -0.04 0.89 -0.22 1a6tD1 GLY 139 H 0.07 0.41 0.32 -0.55 8.43 8.68 1a6tD1 GLY 139 HA2 0.38 0.32 0.96 -0.51 4.01 5.16 1a6tD1 GLY 139 HA3 0.18 -0.03 0.36 -0.51 4.01 4.01 1a6tD1 CYS 140 H 0.30 0.37 0.33 -0.55 8.50 8.95 1a6tD1 CYS 140 HA 0.08 0.23 0.90 -0.75 4.58 5.03 1a6tD1 CYS 140 HB2 -0.18 -0.01 -0.05 -0.04 2.97 2.68 1a6tD1 CYS 140 HB3 -0.12 -0.03 -0.14 -0.04 2.97 2.64 1a6tD1 LEU 141 H 0.09 0.85 0.29 -0.55 8.37 9.05 1a6tD1 LEU 141 HA 0.09 0.20 1.21 -0.75 4.35 5.10 1a6tD1 LEU 141 HB2 0.12 -0.04 0.02 -0.04 1.64 1.69 1a6tD1 LEU 141 HB3 0.20 -0.03 0.23 -0.04 1.64 2.00 1a6tD1 LEU 141 HG 0.12 0.04 -0.38 -0.04 1.64 1.39 1a6tD1 LEU 141 HD13 0.08 0.03 -0.09 -0.04 0.93 0.90 1a6tD1 LEU 141 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1a6tD1 VAL 142 H 0.04 0.49 0.15 -0.55 8.24 8.37 1a6tD1 VAL 142 HA -0.09 0.08 0.58 -0.75 4.13 3.95 1a6tD1 VAL 142 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 1a6tD1 VAL 142 HG13 -0.22 -0.00 -0.24 -0.04 0.97 0.46 1a6tD1 VAL 142 HG23 -0.11 0.00 -0.23 -0.04 0.95 0.58 1a6tD1 LYS 143 H -0.04 0.56 0.20 -0.55 8.42 8.59 1a6tD1 LYS 143 HA 0.15 0.20 1.21 -0.75 4.32 5.12 1a6tD1 LYS 143 HB2 0.10 -0.02 0.04 -0.04 1.87 1.95 1a6tD1 LYS 143 HB3 0.12 -0.02 -0.22 -0.04 1.79 1.63 1a6tD1 LYS 143 HG2 0.14 0.15 0.12 -0.04 1.46 1.82 1a6tD1 LYS 143 HG3 0.12 0.02 -0.36 -0.04 1.46 1.19 1a6tD1 LYS 143 HD2 0.31 -0.01 -0.04 -0.04 1.69 1.91 1a6tD1 LYS 143 HD3 0.24 -0.02 -0.06 -0.04 1.68 1.81 1a6tD1 LYS 143 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 1a6tD1 LYS 143 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.95 1a6tD1 GLY 144 H 0.07 0.44 0.23 -0.55 8.43 8.63 1a6tD1 GLY 144 HA2 0.03 0.02 0.23 -0.51 4.01 3.78 1a6tD1 GLY 144 HA3 0.06 0.07 0.48 -0.51 4.01 4.11 1a6tD1 TYR 145 H 0.03 0.27 0.05 -0.55 8.29 8.09 1a6tD1 TYR 145 HA 0.01 0.34 0.63 -0.75 4.56 4.78 1a6tD1 TYR 145 HB2 -0.52 0.11 -0.06 -0.04 3.06 2.56 1a6tD1 TYR 145 HB3 -0.23 -0.12 -0.35 -0.04 2.98 2.24 1a6tD1 TYR 145 HD2 -0.19 -0.00 -0.41 -0.04 7.15 6.51 1a6tD1 TYR 145 HE2 -0.13 0.19 -0.32 -0.04 6.85 6.54 1a6tD1 PHE 146 H 0.31 0.14 0.18 -0.55 8.34 8.41 1a6tD1 PHE 146 HA 0.02 0.07 0.76 -0.75 4.62 4.72 1a6tD1 PHE 146 HB2 0.03 0.19 -0.07 -0.04 3.15 3.27 1a6tD1 PHE 146 HB3 0.11 -0.06 0.06 -0.04 3.06 3.13 1a6tD1 PHE 146 HD2 0.01 -0.01 -0.36 -0.04 7.28 6.88 1a6tD1 PHE 146 HE2 0.01 -0.01 -0.18 -0.04 7.38 7.16 1a6tD1 PHE 146 HZ 0.06 -0.04 -0.17 -0.04 7.32 7.12 1a6tD1 PRO 147 HA -0.28 -0.04 0.40 -0.51 4.44 4.01 1a6tD1 PRO 147 HB2 0.36 0.09 0.10 -0.04 2.28 2.79 1a6tD1 PRO 147 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1a6tD1 PRO 147 HG2 0.25 0.00 -0.00 -0.04 2.03 2.23 1a6tD1 PRO 147 HG3 0.23 0.05 0.05 -0.04 2.03 2.32 1a6tD1 PRO 147 HD2 0.63 0.25 0.10 -0.04 3.68 4.62 1a6tD1 PRO 147 HD3 0.42 -0.22 0.31 -0.04 3.65 4.12 1a6tD1 GLU 148 H -0.35 0.06 0.19 -0.55 8.60 7.96 1a6tD1 GLU 148 HA -1.09 0.04 0.21 -0.75 4.29 2.70 1a6tD1 GLU 148 HB2 -0.44 -0.02 0.01 -0.04 2.09 1.60 1a6tD1 GLU 148 HB3 -0.23 -0.04 0.09 -0.04 1.99 1.77 1a6tD1 GLU 148 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 1a6tD1 GLU 148 HG3 -0.13 -0.04 -0.27 -0.04 2.34 1.85 1a6tD1 PRO 149 HA -0.03 -0.02 0.32 -0.51 4.44 4.19 1a6tD1 PRO 149 HB2 -0.02 0.01 -0.08 -0.04 2.28 2.14 1a6tD1 PRO 149 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1a6tD1 PRO 149 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.91 1a6tD1 PRO 149 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 1a6tD1 PRO 149 HD2 0.01 -0.09 -1.10 -0.04 3.68 2.47 1a6tD1 PRO 149 HD3 -0.06 0.05 -0.07 -0.04 3.65 3.53 1a6tD1 VAL 150 H -0.05 0.19 0.18 -0.55 8.24 8.02 1a6tD1 VAL 150 HA -0.06 0.15 0.65 -0.75 4.13 4.12 1a6tD1 VAL 150 HB -0.62 0.17 -0.16 -0.04 2.12 1.47 1a6tD1 VAL 150 HG13 -0.18 -0.01 -0.04 -0.04 0.97 0.70 1a6tD1 VAL 150 HG23 -0.39 -0.03 -0.25 -0.04 0.95 0.24 1a6tD1 THR 151 H -0.08 0.70 0.32 -0.55 8.28 8.68 1a6tD1 THR 151 HA -0.05 0.16 0.95 -0.75 4.39 4.69 1a6tD1 THR 151 HB -0.06 -0.05 0.17 -0.04 4.32 4.34 1a6tD1 THR 151 HG23 -0.04 0.00 -0.14 -0.04 1.22 1.00 1a6tD1 LEU 152 H -0.06 0.24 0.14 -0.55 8.37 8.15 1a6tD1 LEU 152 HA -0.16 0.48 1.12 -0.75 4.35 5.03 1a6tD1 LEU 152 HB2 -0.12 -0.03 -0.20 -0.04 1.64 1.25 1a6tD1 LEU 152 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.57 1a6tD1 LEU 152 HG -0.37 0.02 -0.25 -0.04 1.64 1.00 1a6tD1 LEU 152 HD13 -0.29 0.07 -0.30 -0.04 0.93 0.37 1a6tD1 LEU 152 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.58 1a6tD1 THR 153 H -0.19 0.57 0.32 -0.55 8.28 8.43 1a6tD1 THR 153 HA 0.02 0.23 0.76 -0.75 4.39 4.65 1a6tD1 THR 153 HB 0.03 0.00 0.01 -0.04 4.32 4.32 1a6tD1 THR 153 HG23 -0.02 0.03 -0.26 -0.04 1.22 0.93 1a6tD1 TRP 154 H 0.25 0.33 0.14 -0.55 7.97 8.14 1a6tD1 TRP 154 HA -0.01 0.20 1.06 -0.75 4.62 5.12 1a6tD1 TRP 154 HB2 -0.03 0.18 0.11 -0.04 3.23 3.45 1a6tD1 TRP 154 HB3 -0.02 0.03 -0.00 -0.04 3.23 3.19 1a6tD1 TRP 154 HD1 -0.04 0.01 -0.19 -0.04 7.22 6.97 1a6tD1 TRP 154 HE1 -0.03 0.00 -0.36 -0.04 10.20 9.77 1a6tD1 TRP 154 HE3 -0.02 0.02 -0.27 -0.04 7.59 7.28 1a6tD1 TRP 154 HZ2 -0.00 0.21 -0.25 -0.04 7.44 7.36 1a6tD1 TRP 154 HZ3 -0.05 0.03 -0.25 -0.04 7.13 6.82 1a6tD1 TRP 154 HH2 -0.04 0.00 -0.42 -0.04 7.19 6.69 1a6tD1 ASN 155 H 0.14 0.76 0.24 -0.55 8.53 9.11 1a6tD1 ASN 155 HA 0.07 0.05 0.34 -0.75 4.76 4.47 1a6tD1 ASN 155 HB2 0.12 0.01 -0.17 -0.04 2.88 2.80 1a6tD1 ASN 155 HB3 0.08 0.02 0.19 -0.04 2.79 3.04 1a6tD1 ASN 155 HD21 0.12 0.31 0.17 -0.04 7.03 7.60 1a6tD1 ASN 155 HD22 0.09 -0.03 -0.02 -0.04 7.74 7.74 1a6tD1 SER 156 H 0.01 0.10 -0.36 -0.55 8.46 7.67 1a6tD1 SER 156 HA -0.00 0.03 0.14 -0.75 4.49 3.90 1a6tD1 SER 156 HB2 0.02 0.12 -0.23 -0.04 3.95 3.82 1a6tD1 SER 156 HB3 0.01 0.04 0.10 -0.04 3.93 4.03 1a6tD1 GLY 157 H 0.07 0.54 -0.61 -0.55 8.43 7.88 1a6tD1 GLY 157 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 1a6tD1 GLY 157 HA3 0.02 0.20 0.86 -0.51 4.01 4.59 1a6tD1 SER 158 H 0.04 0.57 -0.00 -0.55 8.46 8.52 1a6tD1 SER 158 HA 0.02 0.03 0.39 -0.75 4.49 4.18 1a6tD1 SER 158 HB2 0.05 0.05 0.11 -0.04 3.95 4.11 1a6tD1 SER 158 HB3 0.03 -0.06 0.10 -0.04 3.93 3.95 1a6tD1 LEU 159 H 0.08 0.26 -0.41 -0.55 8.37 7.76 1a6tD1 LEU 159 HA 0.01 0.08 0.82 -0.75 4.35 4.51 1a6tD1 LEU 159 HB2 0.08 -0.01 -0.13 -0.04 1.64 1.53 1a6tD1 LEU 159 HB3 0.17 -0.05 -0.03 -0.04 1.64 1.69 1a6tD1 LEU 159 HG -0.12 0.03 -0.17 -0.04 1.64 1.34 1a6tD1 LEU 159 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1a6tD1 LEU 159 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1a6tD1 SER 160 H -0.01 0.10 0.07 -0.55 8.46 8.07 1a6tD1 SER 160 HA 0.01 0.21 0.97 -0.75 4.49 4.92 1a6tD1 SER 160 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.82 1a6tD1 SER 160 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 1a6tD1 SER 161 H -0.06 0.03 0.13 -0.55 8.46 8.02 1a6tD1 SER 161 HA -0.09 0.10 0.80 -0.75 4.49 4.56 1a6tD1 SER 161 HB2 -0.06 0.01 0.14 -0.04 3.95 4.00 1a6tD1 SER 161 HB3 -0.07 0.02 0.06 -0.04 3.93 3.91 1a6tD1 GLY 162 H -0.15 0.13 0.20 -0.55 8.43 8.07 1a6tD1 GLY 162 HA2 -0.20 0.01 0.33 -0.51 4.01 3.63 1a6tD1 GLY 162 HA3 -0.17 0.19 0.57 -0.51 4.01 4.09 1a6tD1 VAL 163 H -0.25 0.16 -0.11 -0.55 8.24 7.49 1a6tD1 VAL 163 HA -0.29 0.42 1.15 -0.75 4.13 4.65 1a6tD1 VAL 163 HB -0.09 0.03 0.04 -0.04 2.12 2.06 1a6tD1 VAL 163 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 1a6tD1 VAL 163 HG23 -0.22 0.02 -0.42 -0.04 0.95 0.28 1a6tD1 HIS 164 H -0.10 0.80 0.28 -0.55 8.41 8.85 1a6tD1 HIS 164 HA -0.21 0.17 0.94 -0.75 4.63 4.77 1a6tD1 HIS 164 HB2 -0.20 -0.07 0.21 -0.04 3.26 3.16 1a6tD1 HIS 164 HB3 -0.72 0.02 -0.02 -0.04 3.20 2.43 1a6tD1 HIS 164 HD2 -0.13 0.04 -0.00 -0.04 6.97 6.83 1a6tD1 HIS 164 HE1 -0.03 -0.02 -0.09 -0.04 7.75 7.56 1a6tD1 THR 165 H -0.13 0.23 0.10 -0.55 8.28 7.93 1a6tD1 THR 165 HA -0.02 0.13 1.01 -0.75 4.39 4.76 1a6tD1 THR 165 HB -0.02 -0.02 0.18 -0.04 4.32 4.41 1a6tD1 THR 165 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1a6tD1 PHE 166 H 0.15 0.52 0.35 -0.55 8.34 8.82 1a6tD1 PHE 166 HA 0.05 0.09 0.53 -0.75 4.62 4.53 1a6tD1 PHE 166 HB2 0.06 -0.08 0.18 -0.04 3.15 3.27 1a6tD1 PHE 166 HB3 0.04 0.08 0.09 -0.04 3.06 3.23 1a6tD1 PHE 166 HD2 0.05 0.10 -0.12 -0.04 7.28 7.27 1a6tD1 PHE 166 HE2 0.00 -0.04 -0.06 -0.04 7.38 7.24 1a6tD1 PHE 166 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.14 1a6tD1 PRO 167 HA 0.07 0.02 0.58 -0.51 4.44 4.60 1a6tD1 PRO 167 HB2 0.09 0.01 0.08 -0.04 2.28 2.42 1a6tD1 PRO 167 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1a6tD1 PRO 167 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 1a6tD1 PRO 167 HG3 0.06 0.07 0.10 -0.04 2.03 2.22 1a6tD1 PRO 167 HD2 0.21 0.07 0.22 -0.04 3.68 4.14 1a6tD1 PRO 167 HD3 0.17 0.12 0.27 -0.04 3.65 4.17 1a6tD1 ALA 168 H 0.06 0.07 0.18 -0.55 8.40 8.17 1a6tD1 ALA 168 HA 0.14 0.24 0.57 -0.75 4.34 4.54 1a6tD1 ALA 168 HB3 0.08 -0.02 0.00 -0.04 1.41 1.43 1a6tD1 VAL 169 H 0.12 0.50 0.39 -0.55 8.24 8.70 1a6tD1 VAL 169 HA 0.09 0.13 0.85 -0.75 4.13 4.45 1a6tD1 VAL 169 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1a6tD1 VAL 169 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1a6tD1 VAL 169 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1a6tD1 LEU 170 H -0.02 0.17 0.14 -0.55 8.37 8.11 1a6tD1 LEU 170 HA -0.36 0.25 0.77 -0.75 4.35 4.26 1a6tD1 LEU 170 HB2 -0.46 0.06 -0.06 -0.04 1.64 1.14 1a6tD1 LEU 170 HB3 -0.15 -0.01 0.11 -0.04 1.64 1.55 1a6tD1 LEU 170 HG -0.21 -0.16 -0.26 -0.04 1.64 0.97 1a6tD1 LEU 170 HD13 -0.83 0.04 -0.27 -0.04 0.93 -0.17 1a6tD1 LEU 170 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1a6tD1 GLN 171 H -0.16 0.72 0.10 -0.55 8.47 8.58 1a6tD1 GLN 171 HA -0.06 0.11 0.87 -0.75 4.36 4.53 1a6tD1 GLN 171 HB2 -0.04 -0.01 -0.10 -0.04 2.15 1.96 1a6tD1 GLN 171 HB3 -0.05 0.10 0.18 -0.04 2.02 2.21 1a6tD1 GLN 171 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.32 1a6tD1 GLN 171 HG3 -0.04 0.01 -0.12 -0.04 2.39 2.21 1a6tD1 GLN 171 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1a6tD1 GLN 171 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 1a6tD1 SER 172 H -0.08 0.15 -0.06 -0.55 8.46 7.93 1a6tD1 SER 172 HA -0.07 -0.03 0.34 -0.75 4.49 3.98 1a6tD1 SER 172 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 1a6tD1 SER 172 HB3 -0.04 -0.03 -0.07 -0.04 3.93 3.75 1a6tD1 GLY 173 H -0.11 0.04 -0.02 -0.55 8.43 7.79 1a6tD1 GLY 173 HA2 -0.18 -0.03 0.21 -0.51 4.01 3.50 1a6tD1 GLY 173 HA3 -0.18 0.06 0.28 -0.51 4.01 3.65 1a6tD1 LEU 174 H -0.15 -0.02 -0.48 -0.55 8.37 7.17 1a6tD1 LEU 174 HA -0.00 0.14 0.35 -0.75 4.35 4.08 1a6tD1 LEU 174 HB2 -0.05 0.11 -0.18 -0.04 1.64 1.48 1a6tD1 LEU 174 HB3 -0.04 -0.07 -0.15 -0.04 1.64 1.34 1a6tD1 LEU 174 HG -0.03 0.12 -0.41 -0.04 1.64 1.27 1a6tD1 LEU 174 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1a6tD1 LEU 174 HD23 0.05 -0.03 -0.29 -0.04 0.89 0.59 1a6tD1 TYR 175 H -0.21 0.92 0.25 -0.55 8.29 8.69 1a6tD1 TYR 175 HA -0.18 0.24 0.78 -0.75 4.56 4.64 1a6tD1 TYR 175 HB2 -1.56 0.19 -0.03 -0.04 3.06 1.61 1a6tD1 TYR 175 HB3 -0.56 -0.03 -0.16 -0.04 2.98 2.18 1a6tD1 TYR 175 HD2 -0.27 0.08 -0.30 -0.04 7.15 6.62 1a6tD1 TYR 175 HE2 -0.30 0.03 -0.09 -0.04 6.85 6.45 1a6tD1 THR 176 H 0.09 0.48 0.35 -0.55 8.28 8.65 1a6tD1 THR 176 HA 0.14 0.20 1.07 -0.75 4.39 5.04 1a6tD1 THR 176 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1a6tD1 THR 176 HG23 0.07 -0.00 -0.18 -0.04 1.22 1.06 1a6tD1 LEU 177 H 0.18 0.89 0.38 -0.55 8.37 9.28 1a6tD1 LEU 177 HA 0.15 0.13 0.74 -0.75 4.35 4.61 1a6tD1 LEU 177 HB2 0.18 -0.01 -0.07 -0.04 1.64 1.69 1a6tD1 LEU 177 HB3 0.18 -0.01 0.02 -0.04 1.64 1.79 1a6tD1 LEU 177 HG 0.14 0.09 0.07 -0.04 1.64 1.90 1a6tD1 LEU 177 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 1a6tD1 LEU 177 HD23 0.01 -0.05 -0.23 -0.04 0.89 0.58 1a6tD1 SER 178 H 0.23 0.27 0.24 -0.55 8.46 8.66 1a6tD1 SER 178 HA 0.14 0.30 0.93 -0.75 4.49 5.12 1a6tD1 SER 178 HB2 0.15 -0.02 0.09 -0.04 3.95 4.13 1a6tD1 SER 178 HB3 0.08 0.01 -0.04 -0.04 3.93 3.94 1a6tD1 SER 179 H 0.27 0.32 0.33 -0.55 8.46 8.84 1a6tD1 SER 179 HA 0.28 0.30 1.04 -0.75 4.49 5.36 1a6tD1 SER 179 HB2 0.18 0.02 -0.15 -0.04 3.95 3.95 1a6tD1 SER 179 HB3 0.29 -0.07 0.00 -0.04 3.93 4.11 1a6tD1 SER 180 H 0.19 0.59 0.39 -0.55 8.46 9.08 1a6tD1 SER 180 HA 0.11 0.35 1.25 -0.75 4.49 5.44 1a6tD1 SER 180 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 1a6tD1 SER 180 HB3 0.25 -0.06 0.01 -0.04 3.93 4.09 1a6tD1 VAL 181 H -0.41 0.68 0.37 -0.55 8.24 8.33 1a6tD1 VAL 181 HA -0.47 0.43 0.89 -0.75 4.13 4.22 1a6tD1 VAL 181 HB -2.21 -0.05 -0.18 -0.04 2.12 -0.36 1a6tD1 VAL 181 HG13 -1.05 -0.02 -0.11 -0.04 0.97 -0.25 1a6tD1 VAL 181 HG23 -0.58 -0.00 -0.23 -0.04 0.95 0.10 1a6tD1 THR 182 H -0.24 0.53 0.28 -0.55 8.28 8.29 1a6tD1 THR 182 HA -0.18 0.19 1.08 -0.75 4.39 4.73 1a6tD1 THR 182 HB -0.10 -0.09 0.21 -0.04 4.32 4.30 1a6tD1 THR 182 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.87 1a6tD1 VAL 183 H -0.16 0.42 0.23 -0.55 8.24 8.18 1a6tD1 VAL 183 HA -0.09 0.17 1.07 -0.75 4.13 4.53 1a6tD1 VAL 183 HB -0.01 -0.12 0.09 -0.04 2.12 2.04 1a6tD1 VAL 183 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 1a6tD1 VAL 183 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 1a6tD1 THR 184 H -0.01 0.06 0.18 -0.55 8.28 7.96 1a6tD1 THR 184 HA 0.00 0.16 0.56 -0.75 4.39 4.36 1a6tD1 THR 184 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1a6tD1 THR 184 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 1a6tD1 SER 185 H 0.03 0.11 0.17 -0.55 8.46 8.23 1a6tD1 SER 185 HA 0.12 0.15 0.18 -0.75 4.49 4.18 1a6tD1 SER 185 HB2 0.07 0.05 0.05 -0.04 3.95 4.07 1a6tD1 SER 185 HB3 0.07 -0.03 0.03 -0.04 3.93 3.95 1a6tD1 SER 186 H 0.04 0.01 -0.42 -0.55 8.46 7.55 1a6tD1 SER 186 HA 0.03 0.13 0.53 -0.75 4.49 4.43 1a6tD1 SER 186 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 1a6tD1 SER 186 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1a6tD1 THR 187 H 0.06 0.30 -0.23 -0.55 8.28 7.86 1a6tD1 THR 187 HA 0.05 0.06 0.37 -0.75 4.39 4.13 1a6tD1 THR 187 HB 0.07 0.14 0.11 -0.04 4.32 4.59 1a6tD1 THR 187 HG23 0.07 0.01 -0.10 -0.04 1.22 1.15 1a6tD1 TRP 188 H 0.24 0.14 -0.26 -0.55 7.97 7.55 1a6tD1 TRP 188 HA 0.01 0.11 0.25 -0.75 4.62 4.22 1a6tD1 TRP 188 HB2 -0.01 -0.03 -0.01 -0.04 3.23 3.14 1a6tD1 TRP 188 HB3 0.00 -0.02 0.06 -0.04 3.23 3.24 1a6tD1 TRP 188 HD1 0.03 0.08 -0.00 -0.04 7.22 7.28 1a6tD1 TRP 188 HE1 0.05 0.25 -0.01 -0.04 10.20 10.45 1a6tD1 TRP 188 HE3 0.01 -0.05 -0.01 -0.04 7.59 7.49 1a6tD1 TRP 188 HZ2 0.05 0.04 -0.59 -0.04 7.44 6.89 1a6tD1 TRP 188 HZ3 0.02 -0.05 0.00 -0.04 7.13 7.06 1a6tD1 TRP 188 HH2 0.03 -0.04 -0.03 -0.04 7.19 7.10 1a6tD1 PRO 189 HA -1.04 0.03 -0.08 -0.51 4.44 2.85 1a6tD1 PRO 189 HB2 -0.27 0.02 0.14 -0.04 2.28 2.13 1a6tD1 PRO 189 HB3 -0.54 -0.00 0.09 -0.04 2.02 1.52 1a6tD1 PRO 189 HG2 -0.21 0.01 0.05 -0.04 2.03 1.84 1a6tD1 PRO 189 HG3 -0.78 0.01 0.09 -0.04 2.03 1.30 1a6tD1 PRO 189 HD2 -0.05 0.17 -0.32 -0.04 3.68 3.44 1a6tD1 PRO 189 HD3 0.19 0.03 -0.01 -0.04 3.65 3.82 1a6tD1 SER 190 H -0.10 -0.03 0.06 -0.55 8.46 7.84 1a6tD1 SER 190 HA -0.07 -0.13 0.15 -0.75 4.49 3.69 1a6tD1 SER 190 HB2 -0.00 0.13 0.18 -0.04 3.95 4.21 1a6tD1 SER 190 HB3 -0.02 -0.15 0.06 -0.04 3.93 3.79 1a6tD1 GLN 191 H 0.04 0.77 0.26 -0.55 8.47 8.99 1a6tD1 GLN 191 HA 0.03 0.03 0.96 -0.75 4.36 4.62 1a6tD1 GLN 191 HB2 0.08 0.10 0.10 -0.04 2.15 2.39 1a6tD1 GLN 191 HB3 0.05 -0.11 0.12 -0.04 2.02 2.03 1a6tD1 GLN 191 HG2 0.03 0.08 0.11 -0.04 2.40 2.58 1a6tD1 GLN 191 HG3 0.04 -0.10 0.05 -0.04 2.39 2.33 1a6tD1 GLN 191 HE21 0.00 -0.04 -0.08 -0.04 6.97 6.81 1a6tD1 GLN 191 HE22 0.01 -0.03 -0.20 -0.04 7.69 7.43 1a6tD1 THR 192 H 0.06 0.04 0.15 -0.55 8.28 7.98 1a6tD1 THR 192 HA 0.13 0.12 0.42 -0.75 4.39 4.31 1a6tD1 THR 192 HB 0.07 -0.05 0.12 -0.04 4.32 4.42 1a6tD1 THR 192 HG23 0.09 -0.03 -0.22 -0.04 1.22 1.02 1a6tD1 ILE 193 H 0.25 0.27 0.13 -0.55 8.25 8.35 1a6tD1 ILE 193 HA 0.19 0.13 0.87 -0.75 4.18 4.62 1a6tD1 ILE 193 HB 0.25 0.01 0.18 -0.04 1.89 2.29 1a6tD1 ILE 193 HG12 0.42 0.24 -0.21 -0.04 1.49 1.90 1a6tD1 ILE 193 HG13 0.17 -0.05 -0.10 -0.04 1.21 1.19 1a6tD1 ILE 193 HG23 0.19 -0.01 -0.14 -0.04 0.93 0.93 1a6tD1 ILE 193 HD13 0.12 0.06 -0.21 -0.04 0.88 0.81 1a6tD1 THR 194 H 0.17 0.15 0.09 -0.55 8.28 8.15 1a6tD1 THR 194 HA 0.09 0.29 1.00 -0.75 4.39 5.02 1a6tD1 THR 194 HB 0.04 -0.14 -0.03 -0.04 4.32 4.15 1a6tD1 THR 194 HG23 -0.02 0.03 -0.44 -0.04 1.22 0.75 1a6tD1 CYS 195 H -0.13 0.79 0.24 -0.55 8.50 8.86 1a6tD1 CYS 195 HA -0.82 0.13 0.93 -0.75 4.58 4.07 1a6tD1 CYS 195 HB2 -1.50 0.03 -0.06 -0.04 2.97 1.40 1a6tD1 CYS 195 HB3 -0.40 0.08 0.14 -0.04 2.97 2.75 1a6tD1 ASN 196 H -0.38 0.91 0.36 -0.55 8.53 8.87 1a6tD1 ASN 196 HA -0.15 0.30 1.10 -0.75 4.76 5.25 1a6tD1 ASN 196 HB2 -0.13 -0.10 0.06 -0.04 2.88 2.67 1a6tD1 ASN 196 HB3 -0.09 0.08 -0.08 -0.04 2.79 2.65 1a6tD1 ASN 196 HD21 -0.04 -0.05 -0.21 -0.04 7.03 6.69 1a6tD1 ASN 196 HD22 -0.08 0.17 -0.18 -0.04 7.74 7.61 1a6tD1 VAL 197 H -0.13 0.63 0.27 -0.55 8.24 8.46 1a6tD1 VAL 197 HA -0.15 0.38 1.15 -0.75 4.13 4.76 1a6tD1 VAL 197 HB -0.15 -0.07 0.04 -0.04 2.12 1.91 1a6tD1 VAL 197 HG13 -0.18 -0.00 -0.30 -0.04 0.97 0.44 1a6tD1 VAL 197 HG23 -0.21 -0.01 -0.37 -0.04 0.95 0.32 1a6tD1 ALA 198 H -0.10 0.75 0.34 -0.55 8.40 8.85 1a6tD1 ALA 198 HA -0.05 0.26 1.19 -0.75 4.34 4.99 1a6tD1 ALA 198 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1a6tD1 HIS 199 H 0.01 0.77 0.16 -0.55 8.41 8.81 1a6tD1 HIS 199 HA -0.12 0.23 0.85 -0.75 4.63 4.83 1a6tD1 HIS 199 HB2 -0.20 0.02 -0.04 -0.04 3.26 2.99 1a6tD1 HIS 199 HB3 -0.08 -0.07 0.21 -0.04 3.20 3.21 1a6tD1 HIS 199 HD2 -0.16 0.51 0.26 -0.04 6.97 7.54 1a6tD1 HIS 199 HE1 0.14 -0.08 0.01 -0.04 7.75 7.77 1a6tD1 PRO 200 HA -0.08 0.06 0.32 -0.51 4.44 4.23 1a6tD1 PRO 200 HB2 -0.10 0.06 -0.01 -0.04 2.28 2.19 1a6tD1 PRO 200 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 1a6tD1 PRO 200 HG2 -0.06 0.06 0.01 -0.04 2.03 1.99 1a6tD1 PRO 200 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.93 1a6tD1 PRO 200 HD2 -0.14 0.16 0.08 -0.04 3.68 3.74 1a6tD1 PRO 200 HD3 -0.06 0.24 -0.06 -0.04 3.65 3.72 1a6tD1 ALA 201 H -0.49 0.18 -0.28 -0.55 8.40 7.25 1a6tD1 ALA 201 HA -0.13 0.08 0.34 -0.75 4.34 3.86 1a6tD1 ALA 201 HB3 -0.37 0.02 0.04 -0.04 1.41 1.06 1a6tD1 SER 202 H -0.29 0.20 -0.22 -0.55 8.46 7.60 1a6tD1 SER 202 HA 0.02 0.19 0.72 -0.75 4.49 4.67 1a6tD1 SER 202 HB2 0.10 0.02 0.09 -0.04 3.95 4.13 1a6tD1 SER 202 HB3 0.19 -0.03 -0.21 -0.04 3.93 3.83 1a6tD1 SER 203 H -0.07 0.38 -0.46 -0.55 8.46 7.76 1a6tD1 SER 203 HA -0.03 0.01 0.28 -0.75 4.49 4.00 1a6tD1 SER 203 HB2 -0.00 0.18 -0.12 -0.04 3.95 3.97 1a6tD1 SER 203 HB3 -0.01 -0.08 0.22 -0.04 3.93 4.02 1a6tD1 THR 204 H 0.00 0.36 -0.14 -0.55 8.28 7.95 1a6tD1 THR 204 HA -0.00 0.28 1.19 -0.75 4.39 5.11 1a6tD1 THR 204 HB 0.00 0.02 0.04 -0.04 4.32 4.34 1a6tD1 THR 204 HG23 0.07 0.04 -0.11 -0.04 1.22 1.18 1a6tD1 LYS 205 H -0.02 0.28 0.12 -0.55 8.42 8.24 1a6tD1 LYS 205 HA -0.04 0.21 0.82 -0.75 4.32 4.56 1a6tD1 LYS 205 HB2 -0.03 0.00 -0.18 -0.04 1.87 1.62 1a6tD1 LYS 205 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 1a6tD1 LYS 205 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.35 1a6tD1 LYS 205 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1a6tD1 LYS 205 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1a6tD1 LYS 205 HD3 -0.04 0.03 -0.57 -0.04 1.68 1.06 1a6tD1 LYS 205 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 1a6tD1 LYS 205 HE3 -0.03 -0.04 -0.19 -0.04 2.99 2.68 1a6tD1 VAL 206 H -0.07 0.73 0.33 -0.55 8.24 8.68 1a6tD1 VAL 206 HA -0.04 0.19 0.96 -0.75 4.13 4.48 1a6tD1 VAL 206 HB -0.10 -0.03 0.12 -0.04 2.12 2.06 1a6tD1 VAL 206 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.77 1a6tD1 VAL 206 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.76 1a6tD1 ASP 207 H -0.04 0.24 0.08 -0.55 8.40 8.13 1a6tD1 ASP 207 HA -0.08 0.21 0.78 -0.75 4.63 4.79 1a6tD1 ASP 207 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 1a6tD1 ASP 207 HB3 -0.02 -0.03 -0.03 -0.04 2.70 2.58 1a6tD1 LYS 208 H -0.10 0.62 0.15 -0.55 8.42 8.54 1a6tD1 LYS 208 HA -0.01 0.15 0.85 -0.75 4.32 4.56 1a6tD1 LYS 208 HB2 -0.06 -0.02 -0.02 -0.04 1.87 1.73 1a6tD1 LYS 208 HB3 -0.09 -0.05 0.12 -0.04 1.79 1.73 1a6tD1 LYS 208 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 1a6tD1 LYS 208 HG3 0.03 0.08 -0.21 -0.04 1.46 1.32 1a6tD1 LYS 208 HD2 0.05 0.02 0.06 -0.04 1.69 1.79 1a6tD1 LYS 208 HD3 0.02 -0.03 0.14 -0.04 1.68 1.77 1a6tD1 LYS 208 HE2 -0.02 -0.11 -0.03 -0.04 2.99 2.79 1a6tD1 LYS 208 HE3 -0.00 0.22 0.05 -0.04 2.99 3.21 1a6tD1 LYS 209 H 0.04 0.19 0.18 -0.55 8.42 8.27 1a6tD1 LYS 209 HA 0.09 0.07 0.74 -0.75 4.32 4.47 1a6tD1 LYS 209 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 1a6tD1 LYS 209 HB3 0.07 0.00 0.10 -0.04 1.79 1.92 1a6tD1 LYS 209 HG2 0.13 0.09 -0.33 -0.04 1.46 1.32 1a6tD1 LYS 209 HG3 0.12 -0.05 -0.09 -0.04 1.46 1.39 1a6tD1 LYS 209 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.61 1a6tD1 LYS 209 HD3 0.06 -0.00 -0.06 -0.04 1.68 1.64 1a6tD1 LYS 209 HE2 0.08 0.11 -0.09 -0.04 2.99 3.04 1a6tD1 LYS 209 HE3 0.07 -0.09 -0.04 -0.04 2.99 2.89 1a6tD1 ILE 210 H 0.21 0.73 0.35 -0.55 8.25 8.99 1a6tD1 ILE 210 HA 0.19 0.07 0.74 -0.75 4.18 4.43 1a6tD1 ILE 210 HB 0.28 -0.02 0.18 -0.04 1.89 2.30 1a6tD1 ILE 210 HG12 0.25 0.07 0.03 -0.04 1.49 1.81 1a6tD1 ILE 210 HG13 0.30 -0.06 -0.05 -0.04 1.21 1.36 1a6tD1 ILE 210 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 1a6tD1 ILE 210 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 1a6tD1 GLU 211 H 0.21 0.17 0.16 -0.55 8.60 8.60 1a6tD1 GLU 211 HA 0.19 0.17 0.77 -0.75 4.29 4.67 1a6tD1 GLU 211 HB2 0.12 0.00 0.03 -0.04 2.09 2.20 1a6tD1 GLU 211 HB3 0.07 0.06 0.11 -0.04 1.99 2.19 1a6tD1 GLU 211 HG2 0.11 0.01 -0.18 -0.04 2.34 2.24 1a6tD1 GLU 211 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 1a6tD1 PRO 212 HA 0.39 0.07 0.53 -0.51 4.44 4.92 1a6tD1 PRO 212 HB2 -0.04 0.07 0.02 -0.04 2.28 2.28 1a6tD1 PRO 212 HB3 -0.08 0.00 0.11 -0.04 2.02 2.02 1a6tD1 PRO 212 HG2 -0.33 0.02 0.07 -0.04 2.03 1.75 1a6tD1 PRO 212 HG3 -0.82 0.04 0.03 -0.04 2.03 1.23 1a6tD1 PRO 212 HD2 -0.06 0.08 0.19 -0.04 3.68 3.86 1a6tD1 PRO 212 HD3 -0.11 0.15 0.21 -0.04 3.65 3.87 1a6tD1 ARG 213 H 0.16 0.15 0.08 -0.55 8.46 8.29 1a6tD1 ARG 213 HA 0.08 0.13 0.24 -0.75 4.34 4.05 1a6tD1 ARG 213 HB2 0.07 0.02 0.13 -0.04 1.90 2.08 1a6tD1 ARG 213 HB3 0.05 -0.04 0.08 -0.04 1.80 1.86 1a6tD1 ARG 213 HG2 0.09 -0.03 -0.01 -0.04 1.67 1.68 1a6tD1 ARG 213 HG3 0.13 0.09 0.03 -0.04 1.67 1.89 1a6tD1 ARG 213 HD2 0.07 0.06 0.18 -0.04 3.22 3.49 1a6tD1 ARG 213 HD3 0.05 -0.11 0.02 -0.04 3.22 3.14