============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 31 0.840 67.189 108.634 62.849 -99.200 -91.000 TRP 34 1.040 62.771 96.101 65.006 -99.200 -91.000 TRP6 34 1.020 61.478 95.133 66.726 -99.200 -91.000 TYR 35 0.840 70.989 95.599 67.515 -99.200 -91.000 TRP 46 1.040 66.609 90.017 61.714 -99.200 -91.000 TRP6 46 1.020 68.185 88.328 61.289 -99.200 -91.000 TYR 48 0.840 70.956 99.694 58.317 -99.200 -91.000 PHE 61 1.000 62.768 87.961 59.847 -99.200 -91.000 PHE 70 1.000 59.520 103.520 66.135 -99.200 -91.000 TYR 85 0.840 63.162 87.993 65.897 -99.200 -91.000 TYR 86 0.840 66.821 91.126 73.190 -99.200 -91.000 TYR 90 0.840 73.278 106.626 71.430 -99.200 -91.000 HIS 93 0.900 73.225 110.955 77.708 -99.200 -91.000 PHE 97 1.000 70.510 97.316 73.363 -99.200 -91.000 PHE 117 1.000 69.646 56.847 81.842 -99.200 -91.000 PHE 134 1.000 69.126 62.303 80.806 -99.200 -91.000 PHE 138 1.000 58.879 67.764 77.247 -99.200 -91.000 TYR 139 0.840 54.656 72.190 70.683 -99.200 -91.000 TRP 147 1.040 62.550 62.704 90.662 -99.200 -91.000 TRP6 147 1.020 63.744 60.871 89.780 -99.200 -91.000 TRP 162 1.040 62.404 72.732 82.490 -99.200 -91.000 TRP6 162 1.020 60.312 71.970 81.747 -99.200 -91.000 TYR 172 0.840 60.007 73.542 74.263 -99.200 -91.000 TYR 185 0.840 70.178 53.943 95.331 -99.200 -91.000 HIS 188 0.900 63.877 55.119 101.351 -99.200 -91.000 TYR 191 0.840 65.450 55.128 94.688 -99.200 -91.000 HIS 197 0.900 53.551 66.604 77.165 -99.200 -91.000 PHE 208 1.000 66.173 52.774 89.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6tC1 GLN 1 HA 0.02 0.33 0.05 -0.75 4.36 4.00 1a6tC1 GLN 1 HB2 0.02 -0.04 0.07 -0.04 2.15 2.15 1a6tC1 GLN 1 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 1a6tC1 GLN 1 HG2 0.03 0.00 0.03 -0.04 2.40 2.42 1a6tC1 GLN 1 HG3 0.06 -0.04 0.05 -0.04 2.39 2.41 1a6tC1 GLN 1 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1a6tC1 GLN 1 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1a6tC1 SER 2 H 0.01 0.03 -0.05 -0.55 8.46 7.90 1a6tC1 SER 2 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1a6tC1 SER 2 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1a6tC1 SER 2 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1a6tC1 VAL 3 H 0.01 0.07 0.22 -0.55 8.24 7.99 1a6tC1 VAL 3 HA 0.01 0.18 0.62 -0.75 4.13 4.18 1a6tC1 VAL 3 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 1a6tC1 VAL 3 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 1a6tC1 VAL 3 HG23 0.02 0.01 0.11 -0.04 0.95 1.05 1a6tC1 LEU 4 H 0.01 0.29 0.06 -0.55 8.37 8.19 1a6tC1 LEU 4 HA 0.01 0.38 0.92 -0.75 4.35 4.91 1a6tC1 LEU 4 HB2 -0.01 -0.05 -0.15 -0.04 1.64 1.39 1a6tC1 LEU 4 HB3 -0.04 -0.05 -0.20 -0.04 1.64 1.31 1a6tC1 LEU 4 HG -0.05 0.11 -0.37 -0.04 1.64 1.29 1a6tC1 LEU 4 HD13 -0.13 -0.04 -0.47 -0.04 0.93 0.24 1a6tC1 LEU 4 HD23 -0.07 -0.02 -0.33 -0.04 0.89 0.43 1a6tC1 SER 5 H 0.04 0.76 0.30 -0.55 8.46 9.01 1a6tC1 SER 5 HA 0.05 0.13 0.98 -0.75 4.49 4.90 1a6tC1 SER 5 HB2 0.04 0.05 0.12 -0.04 3.95 4.11 1a6tC1 SER 5 HB3 0.05 0.04 -0.02 -0.04 3.93 3.96 1a6tC1 GLN 6 H 0.07 0.24 0.21 -0.55 8.47 8.44 1a6tC1 GLN 6 HA 0.12 0.30 1.10 -0.75 4.36 5.13 1a6tC1 GLN 6 HB2 0.11 -0.03 0.06 -0.04 2.15 2.25 1a6tC1 GLN 6 HB3 0.17 0.15 -0.14 -0.04 2.02 2.16 1a6tC1 GLN 6 HG2 0.09 0.10 -0.08 -0.04 2.40 2.47 1a6tC1 GLN 6 HG3 0.09 -0.20 -0.13 -0.04 2.39 2.11 1a6tC1 GLN 6 HE21 0.50 0.25 -0.15 -0.04 6.97 7.52 1a6tC1 GLN 6 HE22 0.44 0.12 -0.16 -0.04 7.69 8.04 1a6tC1 SER 7 H 0.12 0.49 0.11 -0.55 8.46 8.64 1a6tC1 SER 7 HA 0.06 0.04 0.16 -0.75 4.49 4.00 1a6tC1 SER 7 HB2 0.08 -0.04 0.09 -0.04 3.95 4.04 1a6tC1 SER 7 HB3 0.07 0.00 0.27 -0.04 3.93 4.23 1a6tC1 PRO 8 HA 0.03 -0.07 0.28 -0.51 4.44 4.17 1a6tC1 PRO 8 HB2 0.03 0.00 -0.02 -0.04 2.28 2.26 1a6tC1 PRO 8 HB3 0.03 0.07 -0.06 -0.04 2.02 2.01 1a6tC1 PRO 8 HG2 0.02 0.13 0.14 -0.04 2.03 2.28 1a6tC1 PRO 8 HG3 0.03 0.03 0.14 -0.04 2.03 2.19 1a6tC1 PRO 8 HD2 0.07 0.07 0.12 -0.04 3.68 3.90 1a6tC1 PRO 8 HD3 0.06 -0.06 0.28 -0.04 3.65 3.89 1a6tC1 ALA 9 H 0.03 0.05 0.32 -0.55 8.40 8.25 1a6tC1 ALA 9 HA 0.04 0.22 0.64 -0.75 4.34 4.48 1a6tC1 ALA 9 HB3 0.02 -0.02 0.19 -0.04 1.41 1.56 1a6tC1 ILE 10 H 0.02 0.09 0.02 -0.55 8.25 7.83 1a6tC1 ILE 10 HA 0.02 0.25 0.87 -0.75 4.18 4.56 1a6tC1 ILE 10 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1a6tC1 ILE 10 HG12 0.00 -0.10 -0.24 -0.04 1.49 1.11 1a6tC1 ILE 10 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.09 1a6tC1 ILE 10 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1a6tC1 ILE 10 HD13 -0.00 0.07 -0.05 -0.04 0.88 0.85 1a6tC1 LEU 11 H 0.04 0.82 0.19 -0.55 8.37 8.87 1a6tC1 LEU 11 HA 0.02 0.13 0.99 -0.75 4.35 4.74 1a6tC1 LEU 11 HB2 0.02 0.00 -0.13 -0.04 1.64 1.50 1a6tC1 LEU 11 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 1a6tC1 LEU 11 HG 0.00 -0.00 -0.22 -0.04 1.64 1.38 1a6tC1 LEU 11 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 1a6tC1 LEU 11 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1a6tC1 SER 12 H 0.03 0.18 0.15 -0.55 8.46 8.27 1a6tC1 SER 12 HA 0.07 0.39 0.92 -0.75 4.49 5.11 1a6tC1 SER 12 HB2 0.05 -0.04 0.13 -0.04 3.95 4.05 1a6tC1 SER 12 HB3 0.08 -0.03 -0.07 -0.04 3.93 3.87 1a6tC1 ALA 13 H 0.04 0.74 0.34 -0.55 8.40 8.97 1a6tC1 ALA 13 HA 0.01 0.11 0.89 -0.75 4.34 4.60 1a6tC1 ALA 13 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.28 1a6tC1 SER 14 H -0.00 0.12 0.13 -0.55 8.46 8.16 1a6tC1 SER 14 HA -0.02 0.13 0.78 -0.75 4.49 4.64 1a6tC1 SER 14 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.91 1a6tC1 SER 14 HB3 -0.02 0.14 0.04 -0.04 3.93 4.06 1a6tC1 PRO 15 HA -0.02 0.11 0.47 -0.51 4.44 4.48 1a6tC1 PRO 15 HB2 -0.02 0.02 0.05 -0.04 2.28 2.28 1a6tC1 PRO 15 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 1a6tC1 PRO 15 HG2 -0.03 0.00 0.13 -0.04 2.03 2.09 1a6tC1 PRO 15 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 1a6tC1 PRO 15 HD2 -0.04 0.11 0.28 -0.04 3.68 3.99 1a6tC1 PRO 15 HD3 -0.04 0.16 0.21 -0.04 3.65 3.94 1a6tC1 GLY 16 H -0.03 0.43 0.23 -0.55 8.43 8.51 1a6tC1 GLY 16 HA2 -0.03 -0.06 0.30 -0.51 4.01 3.71 1a6tC1 GLY 16 HA3 -0.03 0.13 0.63 -0.51 4.01 4.23 1a6tC1 GLU 17 H -0.03 0.34 -0.04 -0.55 8.60 8.32 1a6tC1 GLU 17 HA -0.03 0.19 0.99 -0.75 4.29 4.68 1a6tC1 GLU 17 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.14 1a6tC1 GLU 17 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.89 1a6tC1 GLU 17 HG2 -0.02 0.24 0.09 -0.04 2.34 2.61 1a6tC1 GLU 17 HG3 -0.03 0.05 -0.15 -0.04 2.34 2.17 1a6tC1 LYS 18 H -0.04 0.05 0.18 -0.55 8.42 8.06 1a6tC1 LYS 18 HA -0.07 0.52 0.94 -0.75 4.32 4.95 1a6tC1 LYS 18 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 1a6tC1 LYS 18 HB3 -0.03 -0.07 0.17 -0.04 1.79 1.82 1a6tC1 LYS 18 HG2 -0.04 -0.03 -0.31 -0.04 1.46 1.04 1a6tC1 LYS 18 HG3 -0.06 0.08 -0.06 -0.04 1.46 1.37 1a6tC1 LYS 18 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.54 1a6tC1 LYS 18 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 1a6tC1 LYS 18 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 1a6tC1 LYS 18 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1a6tC1 VAL 19 H -0.10 0.88 0.48 -0.55 8.24 8.95 1a6tC1 VAL 19 HA -0.05 0.12 0.94 -0.75 4.13 4.39 1a6tC1 VAL 19 HB -0.11 0.03 0.12 -0.04 2.12 2.12 1a6tC1 VAL 19 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1a6tC1 VAL 19 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 1a6tC1 ILE 20 H -0.04 0.25 0.17 -0.55 8.25 8.08 1a6tC1 ILE 20 HA -0.07 0.24 0.89 -0.75 4.18 4.49 1a6tC1 ILE 20 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1a6tC1 ILE 20 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.35 1a6tC1 ILE 20 HG13 -0.03 -0.03 -0.53 -0.04 1.21 0.57 1a6tC1 ILE 20 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.63 1a6tC1 ILE 20 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1a6tC1 MET 21 H -0.08 0.63 0.23 -0.55 8.47 8.71 1a6tC1 MET 21 HA 0.03 0.12 0.91 -0.75 4.52 4.83 1a6tC1 MET 21 HB2 0.05 0.04 0.05 -0.04 2.15 2.25 1a6tC1 MET 21 HB3 -0.06 0.03 -0.09 -0.04 2.03 1.87 1a6tC1 MET 21 HG2 -0.29 0.26 0.15 -0.04 2.63 2.70 1a6tC1 MET 21 HG3 -0.19 -0.11 -0.02 -0.04 2.56 2.20 1a6tC1 MET 21 HE3 -0.40 0.02 -0.14 -0.04 2.10 1.53 1a6tC1 THR 22 H 0.12 0.12 0.18 -0.55 8.28 8.15 1a6tC1 THR 22 HA 0.29 0.24 1.20 -0.75 4.39 5.37 1a6tC1 THR 22 HB 0.13 0.07 -0.04 -0.04 4.32 4.44 1a6tC1 THR 22 HG23 0.10 0.06 -0.01 -0.04 1.22 1.33 1a6tC1 CYS 23 H 0.27 0.75 0.39 -0.55 8.50 9.35 1a6tC1 CYS 23 HA 0.11 0.26 0.89 -0.75 4.58 5.09 1a6tC1 CYS 23 HB2 -0.11 -0.02 -0.22 -0.04 2.97 2.58 1a6tC1 CYS 23 HB3 0.04 -0.02 -0.09 -0.04 2.97 2.85 1a6tC1 SER 24 H 0.07 0.46 0.26 -0.55 8.46 8.70 1a6tC1 SER 24 HA 0.14 0.23 0.80 -0.75 4.49 4.91 1a6tC1 SER 24 HB2 0.05 -0.13 0.10 -0.04 3.95 3.93 1a6tC1 SER 24 HB3 0.05 0.22 0.16 -0.04 3.93 4.32 1a6tC1 PRO 25 HA 0.03 0.38 0.98 -0.51 4.44 5.33 1a6tC1 PRO 25 HB2 0.04 -0.08 -0.02 -0.04 2.28 2.18 1a6tC1 PRO 25 HB3 0.02 -0.07 -0.06 -0.04 2.02 1.87 1a6tC1 PRO 25 HG2 0.14 0.26 0.32 -0.04 2.03 2.71 1a6tC1 PRO 25 HG3 0.28 -0.03 0.02 -0.04 2.03 2.26 1a6tC1 PRO 25 HD2 0.16 0.56 -0.05 -0.04 3.68 4.30 1a6tC1 PRO 25 HD3 0.31 -0.00 -0.22 -0.04 3.65 3.70 1a6tC1 SER 26 H 0.02 0.53 0.29 -0.55 8.46 8.76 1a6tC1 SER 26 HA 0.02 0.06 0.40 -0.75 4.49 4.22 1a6tC1 SER 26 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1a6tC1 SER 26 HB3 0.02 0.03 0.20 -0.04 3.93 4.13 1a6tC1 SER 27 H 0.03 0.02 -0.68 -0.55 8.46 7.28 1a6tC1 SER 27 HA 0.02 0.17 0.75 -0.75 4.49 4.67 1a6tC1 SER 27 HB2 0.02 0.05 -0.13 -0.04 3.95 3.85 1a6tC1 SER 27 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 1a6tC1 SER 29 H 0.01 0.09 0.07 -0.55 8.46 8.09 1a6tC1 SER 29 HA 0.05 0.14 0.34 -0.75 4.49 4.27 1a6tC1 SER 29 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 1a6tC1 SER 29 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 1a6tC1 VAL 30 H 0.15 0.76 0.35 -0.55 8.24 8.94 1a6tC1 VAL 30 HA -0.03 0.03 0.81 -0.75 4.13 4.18 1a6tC1 VAL 30 HB 0.15 0.15 0.00 -0.04 2.12 2.38 1a6tC1 VAL 30 HG13 -0.26 -0.07 -0.28 -0.04 0.97 0.32 1a6tC1 VAL 30 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1a6tC1 SER 31 H -0.22 0.10 0.15 -0.55 8.46 7.94 1a6tC1 SER 31 HA -0.17 0.13 0.71 -0.75 4.49 4.41 1a6tC1 SER 31 HB2 -0.90 0.03 0.04 -0.04 3.95 3.08 1a6tC1 SER 31 HB3 -0.36 0.02 0.08 -0.04 3.93 3.63 1a6tC1 TYR 32 H -0.37 0.11 0.11 -0.55 8.29 7.60 1a6tC1 TYR 32 HA -0.01 0.23 0.75 -0.75 4.56 4.78 1a6tC1 TYR 32 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1a6tC1 TYR 32 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 1a6tC1 TYR 32 HD2 0.01 0.07 -0.05 -0.04 7.15 7.13 1a6tC1 TYR 32 HE2 0.00 0.05 -0.01 -0.04 6.85 6.85 1a6tC1 MET 33 H -0.08 0.19 0.02 -0.55 8.47 8.06 1a6tC1 MET 33 HA -0.32 0.28 0.93 -0.75 4.52 4.66 1a6tC1 MET 33 HB2 -1.43 0.02 -0.20 -0.04 2.15 0.50 1a6tC1 MET 33 HB3 -0.45 -0.02 -0.03 -0.04 2.03 1.48 1a6tC1 MET 33 HG2 -0.65 -0.02 -0.18 -0.04 2.63 1.74 1a6tC1 MET 33 HG3 -0.69 0.09 -0.21 -0.04 2.56 1.71 1a6tC1 MET 33 HE3 -0.36 -0.00 -0.28 -0.04 2.10 1.41 1a6tC1 GLN 34 H -0.20 0.70 0.39 -0.55 8.47 8.81 1a6tC1 GLN 34 HA 0.04 0.18 1.11 -0.75 4.36 4.92 1a6tC1 GLN 34 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 1a6tC1 GLN 34 HB3 -0.06 0.03 0.15 -0.04 2.02 2.10 1a6tC1 GLN 34 HG2 -0.01 0.16 -0.07 -0.04 2.40 2.44 1a6tC1 GLN 34 HG3 0.07 0.04 -0.09 -0.04 2.39 2.37 1a6tC1 GLN 34 HE21 0.10 -0.03 -0.05 -0.04 6.97 6.95 1a6tC1 GLN 34 HE22 0.09 0.09 -0.07 -0.04 7.69 7.75 1a6tC1 TRP 35 H 0.12 0.71 0.43 -0.55 7.97 8.68 1a6tC1 TRP 35 HA 0.16 0.42 1.08 -0.75 4.62 5.53 1a6tC1 TRP 35 HB2 0.14 -0.08 0.06 -0.04 3.23 3.32 1a6tC1 TRP 35 HB3 0.21 0.08 -0.01 -0.04 3.23 3.46 1a6tC1 TRP 35 HD1 0.08 -0.03 -0.30 -0.04 7.22 6.93 1a6tC1 TRP 35 HE1 0.12 0.03 -0.26 -0.04 10.20 10.05 1a6tC1 TRP 35 HE3 0.21 0.06 -0.36 -0.04 7.59 7.46 1a6tC1 TRP 35 HZ2 0.13 -0.07 -0.30 -0.04 7.44 7.16 1a6tC1 TRP 35 HZ3 0.12 0.03 -0.32 -0.04 7.13 6.93 1a6tC1 TRP 35 HH2 0.09 0.03 -0.41 -0.04 7.19 6.86 1a6tC1 TYR 36 H 0.60 0.58 0.37 -0.55 8.29 9.29 1a6tC1 TYR 36 HA 0.32 0.18 0.90 -0.75 4.56 5.19 1a6tC1 TYR 36 HB2 0.26 -0.04 -0.02 -0.04 3.06 3.22 1a6tC1 TYR 36 HB3 0.15 0.07 -0.01 -0.04 2.98 3.15 1a6tC1 TYR 36 HD2 0.22 0.07 -0.40 -0.04 7.15 7.00 1a6tC1 TYR 36 HE2 0.10 -0.02 -0.19 -0.04 6.85 6.71 1a6tC1 GLN 37 H 0.10 0.55 0.28 -0.55 8.47 8.85 1a6tC1 GLN 37 HA -0.51 0.27 1.01 -0.75 4.36 4.37 1a6tC1 GLN 37 HB2 -1.55 -0.04 -0.12 -0.04 2.15 0.40 1a6tC1 GLN 37 HB3 -0.99 -0.01 0.02 -0.04 2.02 1.00 1a6tC1 GLN 37 HG2 -0.88 -0.02 -0.14 -0.04 2.40 1.31 1a6tC1 GLN 37 HG3 -1.82 0.00 -0.13 -0.04 2.39 0.41 1a6tC1 GLN 37 HE21 -0.26 0.04 -0.08 -0.04 6.97 6.63 1a6tC1 GLN 37 HE22 -0.38 0.05 -0.11 -0.04 7.69 7.21 1a6tC1 GLN 38 H -0.34 0.73 0.29 -0.55 8.47 8.60 1a6tC1 GLN 38 HA -0.10 0.17 0.88 -0.75 4.36 4.56 1a6tC1 GLN 38 HB2 0.08 -0.07 -0.18 -0.04 2.15 1.94 1a6tC1 GLN 38 HB3 0.10 -0.03 0.07 -0.04 2.02 2.12 1a6tC1 GLN 38 HG2 -0.02 0.06 -0.32 -0.04 2.40 2.09 1a6tC1 GLN 38 HG3 -0.02 0.16 -0.23 -0.04 2.39 2.26 1a6tC1 GLN 38 HE21 -0.07 -0.09 -0.02 -0.04 6.97 6.75 1a6tC1 GLN 38 HE22 -0.04 0.37 0.07 -0.04 7.69 8.04 1a6tC1 LYS 39 H -0.10 0.21 0.06 -0.55 8.42 8.04 1a6tC1 LYS 39 HA -0.10 0.13 0.77 -0.75 4.32 4.37 1a6tC1 LYS 39 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.76 1a6tC1 LYS 39 HB3 -0.05 0.08 -0.01 -0.04 1.79 1.77 1a6tC1 LYS 39 HG2 -0.08 0.17 0.10 -0.04 1.46 1.60 1a6tC1 LYS 39 HG3 -0.18 -0.10 -0.12 -0.04 1.46 1.02 1a6tC1 LYS 39 HD2 -0.06 -0.06 -0.04 -0.04 1.69 1.48 1a6tC1 LYS 39 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 1a6tC1 LYS 39 HE2 -0.12 -0.03 -0.12 -0.04 2.99 2.67 1a6tC1 LYS 39 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1a6tC1 PRO 40 HA -0.01 -0.02 0.37 -0.51 4.44 4.27 1a6tC1 PRO 40 HB2 0.00 0.01 0.09 -0.04 2.28 2.33 1a6tC1 PRO 40 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1a6tC1 PRO 40 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1a6tC1 PRO 40 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1a6tC1 PRO 40 HD2 -0.02 0.11 0.17 -0.04 3.68 3.89 1a6tC1 PRO 40 HD3 -0.04 0.16 0.26 -0.04 3.65 3.99 1a6tC1 GLY 41 H -0.01 0.09 0.21 -0.55 8.43 8.17 1a6tC1 GLY 41 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1a6tC1 GLY 41 HA3 -0.01 0.08 0.59 -0.51 4.01 4.16 1a6tC1 SER 42 H -0.02 0.24 0.15 -0.55 8.46 8.28 1a6tC1 SER 42 HA -0.01 0.00 0.43 -0.75 4.49 4.16 1a6tC1 SER 42 HB2 -0.02 0.04 -0.21 -0.04 3.95 3.72 1a6tC1 SER 42 HB3 -0.01 0.12 0.05 -0.04 3.93 4.05 1a6tC1 SER 43 H -0.01 0.07 0.13 -0.55 8.46 8.10 1a6tC1 SER 43 HA -0.04 0.07 0.54 -0.75 4.49 4.30 1a6tC1 SER 43 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 1a6tC1 SER 43 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 1a6tC1 PRO 44 HA 0.02 0.22 0.68 -0.51 4.44 4.85 1a6tC1 PRO 44 HB2 -0.09 -0.04 -0.03 -0.04 2.28 2.07 1a6tC1 PRO 44 HB3 0.04 -0.00 -0.06 -0.04 2.02 1.96 1a6tC1 PRO 44 HG2 -0.26 0.00 0.01 -0.04 2.03 1.73 1a6tC1 PRO 44 HG3 -0.08 0.07 -0.02 -0.04 2.03 1.96 1a6tC1 PRO 44 HD2 -0.12 0.05 0.20 -0.04 3.68 3.77 1a6tC1 PRO 44 HD3 -0.09 0.13 0.20 -0.04 3.65 3.84 1a6tC1 LYS 45 H 0.11 0.58 0.35 -0.55 8.42 8.91 1a6tC1 LYS 45 HA 0.18 0.18 0.89 -0.75 4.32 4.81 1a6tC1 LYS 45 HB2 0.22 -0.03 0.08 -0.04 1.87 2.10 1a6tC1 LYS 45 HB3 0.27 0.08 0.04 -0.04 1.79 2.14 1a6tC1 LYS 45 HG2 0.10 -0.02 -0.06 -0.04 1.46 1.44 1a6tC1 LYS 45 HG3 0.07 0.09 -0.22 -0.04 1.46 1.36 1a6tC1 LYS 45 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 1a6tC1 LYS 45 HD3 0.13 -0.01 -0.03 -0.04 1.68 1.73 1a6tC1 LYS 45 HE2 0.10 -0.04 -0.01 -0.04 2.99 3.00 1a6tC1 LYS 45 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.06 1a6tC1 PRO 46 HA 0.02 0.03 0.45 -0.51 4.44 4.42 1a6tC1 PRO 46 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 1a6tC1 PRO 46 HB3 0.01 -0.02 0.03 -0.04 2.02 2.01 1a6tC1 PRO 46 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1a6tC1 PRO 46 HG3 0.18 0.04 0.05 -0.04 2.03 2.26 1a6tC1 PRO 46 HD2 0.15 0.13 0.19 -0.04 3.68 4.12 1a6tC1 PRO 46 HD3 0.17 0.19 0.24 -0.04 3.65 4.20 1a6tC1 TRP 47 H 0.10 0.40 0.36 -0.55 7.97 8.28 1a6tC1 TRP 47 HA -0.03 0.25 0.98 -0.75 4.62 5.07 1a6tC1 TRP 47 HB2 0.04 -0.04 -0.24 -0.04 3.23 2.94 1a6tC1 TRP 47 HB3 0.04 -0.03 -0.20 -0.04 3.23 3.00 1a6tC1 TRP 47 HD1 -0.31 -0.03 -0.22 -0.04 7.22 6.62 1a6tC1 TRP 47 HE1 -2.27 -0.01 -0.11 -0.04 10.20 7.77 1a6tC1 TRP 47 HE3 -0.03 0.14 -0.28 -0.04 7.59 7.37 1a6tC1 TRP 47 HZ2 -0.27 -0.03 -0.05 -0.04 7.44 7.06 1a6tC1 TRP 47 HZ3 -0.03 -0.00 -0.09 -0.04 7.13 6.96 1a6tC1 TRP 47 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.07 1a6tC1 ILE 48 H 0.20 0.43 0.26 -0.55 8.25 8.59 1a6tC1 ILE 48 HA 0.08 0.29 0.83 -0.75 4.18 4.63 1a6tC1 ILE 48 HB 0.29 -0.06 -0.14 -0.04 1.89 1.94 1a6tC1 ILE 48 HG12 -0.02 0.06 -0.28 -0.04 1.49 1.22 1a6tC1 ILE 48 HG13 -0.04 0.06 -0.45 -0.04 1.21 0.74 1a6tC1 ILE 48 HG23 0.30 -0.03 -0.40 -0.04 0.93 0.76 1a6tC1 ILE 48 HD13 0.02 0.00 -0.35 -0.04 0.88 0.51 1a6tC1 TYR 49 H 0.14 0.72 0.23 -0.55 8.29 8.83 1a6tC1 TYR 49 HA 0.01 0.14 1.09 -0.75 4.56 5.05 1a6tC1 TYR 49 HB2 -0.01 -0.03 0.08 -0.04 3.06 3.05 1a6tC1 TYR 49 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 1a6tC1 TYR 49 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 1a6tC1 TYR 49 HE2 -0.03 0.05 -0.16 -0.04 6.85 6.67 1a6tC1 SER 50 H 0.13 0.17 0.06 -0.55 8.46 8.27 1a6tC1 SER 50 HA 0.11 -0.02 0.31 -0.75 4.49 4.15 1a6tC1 SER 50 HB2 -0.19 0.12 -0.01 -0.04 3.95 3.84 1a6tC1 SER 50 HB3 -0.03 0.04 0.22 -0.04 3.93 4.12 1a6tC1 THR 51 H 0.09 0.52 -0.20 -0.55 8.28 8.14 1a6tC1 THR 51 HA 0.18 0.05 0.21 -0.75 4.39 4.08 1a6tC1 THR 51 HB 0.13 0.21 0.13 -0.04 4.32 4.75 1a6tC1 THR 51 HG23 0.33 0.02 -0.05 -0.04 1.22 1.47 1a6tC1 SER 52 H -0.01 0.05 -0.48 -0.55 8.46 7.48 1a6tC1 SER 52 HA 0.06 0.04 0.61 -0.75 4.49 4.44 1a6tC1 SER 52 HB2 0.01 0.02 -0.13 -0.04 3.95 3.81 1a6tC1 SER 52 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1a6tC1 ASN 53 H -0.18 0.26 0.11 -0.55 8.53 8.17 1a6tC1 ASN 53 HA -0.17 0.12 0.73 -0.75 4.76 4.69 1a6tC1 ASN 53 HB2 -1.15 0.04 0.19 -0.04 2.88 1.92 1a6tC1 ASN 53 HB3 -0.65 0.05 -0.00 -0.04 2.79 2.14 1a6tC1 ASN 53 HD21 -0.19 -0.01 0.01 -0.04 7.03 6.81 1a6tC1 ASN 53 HD22 -0.58 -0.06 -0.04 -0.04 7.74 7.02 1a6tC1 LEU 54 H -0.09 0.17 0.21 -0.55 8.37 8.12 1a6tC1 LEU 54 HA -0.10 0.11 0.53 -0.75 4.35 4.13 1a6tC1 LEU 54 HB2 -0.09 -0.09 0.10 -0.04 1.64 1.52 1a6tC1 LEU 54 HB3 -0.19 0.12 0.08 -0.04 1.64 1.60 1a6tC1 LEU 54 HG -0.05 -0.06 0.14 -0.04 1.64 1.63 1a6tC1 LEU 54 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 1a6tC1 LEU 54 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.77 1a6tC1 ALA 55 H -0.12 0.64 0.15 -0.55 8.40 8.53 1a6tC1 ALA 55 HA 0.17 0.05 0.53 -0.75 4.34 4.34 1a6tC1 ALA 55 HB3 -0.00 0.01 -0.23 -0.04 1.41 1.14 1a6tC1 SER 56 H -0.03 0.07 0.09 -0.55 8.46 8.05 1a6tC1 SER 56 HA -0.06 -0.00 0.33 -0.75 4.49 4.00 1a6tC1 SER 56 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 1a6tC1 SER 56 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 1a6tC1 GLY 57 H -0.09 0.11 0.15 -0.55 8.43 8.05 1a6tC1 GLY 57 HA2 -0.06 -0.05 0.31 -0.51 4.01 3.70 1a6tC1 GLY 57 HA3 -0.08 0.20 0.81 -0.51 4.01 4.43 1a6tC1 VAL 58 H -0.30 0.37 -0.02 -0.55 8.24 7.74 1a6tC1 VAL 58 HA -0.66 0.18 0.71 -0.75 4.13 3.61 1a6tC1 VAL 58 HB -0.49 0.04 0.14 -0.04 2.12 1.76 1a6tC1 VAL 58 HG13 -0.65 0.01 -0.17 -0.04 0.97 0.11 1a6tC1 VAL 58 HG23 -1.89 0.05 -0.04 -0.04 0.95 -0.97 1a6tC1 PRO 59 HA 0.01 0.01 0.46 -0.51 4.44 4.41 1a6tC1 PRO 59 HB2 0.11 -0.12 0.02 -0.04 2.28 2.26 1a6tC1 PRO 59 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 1a6tC1 PRO 59 HG2 0.56 -0.01 0.07 -0.04 2.03 2.61 1a6tC1 PRO 59 HG3 0.30 0.05 0.06 -0.04 2.03 2.40 1a6tC1 PRO 59 HD2 -0.04 0.12 0.26 -0.04 3.68 3.97 1a6tC1 PRO 59 HD3 0.05 0.25 0.23 -0.04 3.65 4.14 1a6tC1 GLY 60 H 0.01 0.10 0.19 -0.55 8.43 8.19 1a6tC1 GLY 60 HA2 0.01 0.19 0.40 -0.51 4.01 4.09 1a6tC1 GLY 60 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 1a6tC1 ARG 61 H 0.03 0.02 -0.44 -0.55 8.46 7.51 1a6tC1 ARG 61 HA -0.06 0.05 0.35 -0.75 4.34 3.93 1a6tC1 ARG 61 HB2 -0.15 -0.15 0.06 -0.04 1.90 1.62 1a6tC1 ARG 61 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.72 1a6tC1 ARG 61 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.47 1a6tC1 ARG 61 HG3 -0.48 0.08 -0.35 -0.04 1.67 0.88 1a6tC1 ARG 61 HD2 -0.24 0.04 -0.26 -0.04 3.22 2.71 1a6tC1 ARG 61 HD3 -0.08 -0.00 -0.03 -0.04 3.22 3.07 1a6tC1 PHE 62 H 0.17 0.35 -0.48 -0.55 8.34 7.83 1a6tC1 PHE 62 HA -0.03 0.26 0.84 -0.75 4.62 4.94 1a6tC1 PHE 62 HB2 -0.05 0.16 0.04 -0.04 3.15 3.26 1a6tC1 PHE 62 HB3 0.00 -0.04 -0.13 -0.04 3.06 2.85 1a6tC1 PHE 62 HD2 0.05 0.08 -0.07 -0.04 7.28 7.30 1a6tC1 PHE 62 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.31 1a6tC1 PHE 62 HZ 0.27 0.03 -0.06 -0.04 7.32 7.51 1a6tC1 SER 63 H 0.04 0.63 0.29 -0.55 8.46 8.88 1a6tC1 SER 63 HA 0.03 0.15 0.85 -0.75 4.49 4.77 1a6tC1 SER 63 HB2 -0.00 0.04 -0.22 -0.04 3.95 3.72 1a6tC1 SER 63 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.82 1a6tC1 GLY 64 H 0.04 0.19 0.19 -0.55 8.43 8.30 1a6tC1 GLY 64 HA2 0.06 0.21 1.06 -0.51 4.01 4.84 1a6tC1 GLY 64 HA3 0.12 -0.04 0.23 -0.51 4.01 3.81 1a6tC1 GLY 65 H 0.27 0.27 0.38 -0.55 8.43 8.80 1a6tC1 GLY 65 HA2 0.15 0.13 0.51 -0.51 4.01 4.29 1a6tC1 GLY 65 HA3 0.10 0.01 0.48 -0.51 4.01 4.09 1a6tC1 GLY 66 H 0.07 0.17 0.24 -0.55 8.43 8.37 1a6tC1 GLY 66 HA2 -0.07 -0.02 0.33 -0.51 4.01 3.74 1a6tC1 GLY 66 HA3 -0.11 0.17 0.99 -0.51 4.01 4.56 1a6tC1 SER 67 H -0.57 0.47 0.33 -0.55 8.46 8.15 1a6tC1 SER 67 HA -0.05 0.09 0.38 -0.75 4.49 4.16 1a6tC1 SER 67 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.08 1a6tC1 SER 67 HB3 -0.01 0.20 0.05 -0.04 3.93 4.13 1a6tC1 GLY 68 H 0.09 0.34 0.21 -0.55 8.43 8.53 1a6tC1 GLY 68 HA2 0.04 0.01 0.45 -0.51 4.01 4.01 1a6tC1 GLY 68 HA3 -0.06 0.03 0.52 -0.51 4.01 3.99 1a6tC1 THR 69 H -0.10 0.19 0.30 -0.55 8.28 8.12 1a6tC1 THR 69 HA 0.12 0.31 1.10 -0.75 4.39 5.17 1a6tC1 THR 69 HB 0.02 0.17 0.19 -0.04 4.32 4.67 1a6tC1 THR 69 HG23 0.02 0.04 -0.38 -0.04 1.22 0.86 1a6tC1 SER 70 H -0.53 0.32 -0.12 -0.55 8.46 7.59 1a6tC1 SER 70 HA 0.01 0.27 0.91 -0.75 4.49 4.92 1a6tC1 SER 70 HB2 -0.07 0.02 -0.14 -0.04 3.95 3.72 1a6tC1 SER 70 HB3 -0.16 -0.07 0.09 -0.04 3.93 3.75 1a6tC1 PHE 71 H 0.19 0.71 0.42 -0.55 8.34 9.11 1a6tC1 PHE 71 HA 0.12 0.18 0.81 -0.75 4.62 4.98 1a6tC1 PHE 71 HB2 0.05 -0.07 -0.10 -0.04 3.15 2.99 1a6tC1 PHE 71 HB3 0.19 0.06 0.08 -0.04 3.06 3.35 1a6tC1 PHE 71 HD2 0.03 0.05 -0.41 -0.04 7.28 6.91 1a6tC1 PHE 71 HE2 -0.01 0.12 -0.34 -0.04 7.38 7.12 1a6tC1 PHE 71 HZ -0.03 0.20 -0.19 -0.04 7.32 7.26 1a6tC1 SER 72 H 0.43 0.63 0.38 -0.55 8.46 9.36 1a6tC1 SER 72 HA 0.54 0.08 0.70 -0.75 4.49 5.05 1a6tC1 SER 72 HB2 0.11 0.04 -0.09 -0.04 3.95 3.97 1a6tC1 SER 72 HB3 0.16 0.01 -0.13 -0.04 3.93 3.93 1a6tC1 LEU 73 H -0.08 0.73 0.33 -0.55 8.37 8.79 1a6tC1 LEU 73 HA -0.34 0.18 0.87 -0.75 4.35 4.31 1a6tC1 LEU 73 HB2 -2.69 -0.07 -0.04 -0.04 1.64 -1.20 1a6tC1 LEU 73 HB3 -0.89 -0.02 0.09 -0.04 1.64 0.77 1a6tC1 LEU 73 HG -1.31 -0.06 -0.14 -0.04 1.64 0.09 1a6tC1 LEU 73 HD13 -0.26 0.02 -0.27 -0.04 0.93 0.37 1a6tC1 LEU 73 HD23 -0.33 0.03 -0.11 -0.04 0.89 0.44 1a6tC1 THR 74 H -0.09 0.76 0.36 -0.55 8.28 8.76 1a6tC1 THR 74 HA -0.11 0.25 1.06 -0.75 4.39 4.84 1a6tC1 THR 74 HB -0.04 -0.02 0.10 -0.04 4.32 4.31 1a6tC1 THR 74 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.00 1a6tC1 ILE 75 H -0.15 0.77 0.30 -0.55 8.25 8.63 1a6tC1 ILE 75 HA -0.41 0.23 0.81 -0.75 4.18 4.06 1a6tC1 ILE 75 HB -0.23 -0.05 0.15 -0.04 1.89 1.72 1a6tC1 ILE 75 HG12 -0.58 0.04 -0.20 -0.04 1.49 0.71 1a6tC1 ILE 75 HG13 -0.22 -0.04 -0.45 -0.04 1.21 0.46 1a6tC1 ILE 75 HG23 -0.57 -0.01 -0.31 -0.04 0.93 -0.00 1a6tC1 ILE 75 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.51 1a6tC1 SER 76 H -0.19 0.62 0.09 -0.55 8.46 8.43 1a6tC1 SER 76 HA -0.09 0.02 0.51 -0.75 4.49 4.17 1a6tC1 SER 76 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.95 1a6tC1 SER 76 HB3 -0.07 0.06 0.11 -0.04 3.93 3.98 1a6tC1 GLY 77 H -0.09 0.07 0.00 -0.55 8.43 7.87 1a6tC1 GLY 77 HA2 -0.06 0.18 0.16 -0.51 4.01 3.77 1a6tC1 GLY 77 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 1a6tC1 VAL 78 H -0.08 0.57 0.14 -0.55 8.24 8.31 1a6tC1 VAL 78 HA -0.13 -0.00 0.32 -0.75 4.13 3.57 1a6tC1 VAL 78 HB -0.05 -0.04 0.13 -0.04 2.12 2.11 1a6tC1 VAL 78 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 1a6tC1 VAL 78 HG23 -0.10 0.10 0.01 -0.04 0.95 0.91 1a6tC1 GLU 79 H -0.02 0.16 0.17 -0.55 8.60 8.36 1a6tC1 GLU 79 HA -0.01 0.18 0.86 -0.75 4.29 4.57 1a6tC1 GLU 79 HB2 0.05 -0.01 0.05 -0.04 2.09 2.15 1a6tC1 GLU 79 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 1a6tC1 GLU 79 HG2 -0.02 0.20 -0.10 -0.04 2.34 2.39 1a6tC1 GLU 79 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1a6tC1 ALA 80 H 0.01 0.19 0.14 -0.55 8.40 8.20 1a6tC1 ALA 80 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1a6tC1 ALA 80 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1a6tC1 GLU 81 H 0.05 0.02 -0.29 -0.55 8.60 7.83 1a6tC1 GLU 81 HA 0.04 0.11 0.32 -0.75 4.29 4.01 1a6tC1 GLU 81 HB2 0.09 0.05 0.08 -0.04 2.09 2.27 1a6tC1 GLU 81 HB3 0.06 -0.03 0.06 -0.04 1.99 2.04 1a6tC1 GLU 81 HG2 0.09 -0.14 -0.08 -0.04 2.34 2.17 1a6tC1 GLU 81 HG3 0.17 0.09 -0.34 -0.04 2.34 2.22 1a6tC1 ASP 82 H 0.09 0.56 -0.61 -0.55 8.40 7.89 1a6tC1 ASP 82 HA 0.24 0.14 0.63 -0.75 4.63 4.88 1a6tC1 ASP 82 HB2 0.11 0.11 0.02 -0.04 2.71 2.91 1a6tC1 ASP 82 HB3 0.32 -0.02 0.01 -0.04 2.70 2.96 1a6tC1 ALA 83 H 0.06 0.36 -0.14 -0.55 8.40 8.13 1a6tC1 ALA 83 HA 0.08 0.04 0.41 -0.75 4.34 4.12 1a6tC1 ALA 83 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1a6tC1 ALA 84 H 0.05 0.26 0.45 -0.55 8.40 8.62 1a6tC1 ALA 84 HA -0.11 0.02 0.46 -0.75 4.34 3.96 1a6tC1 ALA 84 HB3 -0.36 0.04 -0.20 -0.04 1.41 0.86 1a6tC1 THR 85 H -0.30 0.67 0.31 -0.55 8.28 8.41 1a6tC1 THR 85 HA -0.16 0.31 1.19 -0.75 4.39 4.98 1a6tC1 THR 85 HB -0.18 0.06 0.15 -0.04 4.32 4.31 1a6tC1 THR 85 HG23 -0.56 -0.01 -0.25 -0.04 1.22 0.35 1a6tC1 TYR 86 H -0.00 0.61 0.35 -0.55 8.29 8.69 1a6tC1 TYR 86 HA -0.04 0.31 1.04 -0.75 4.56 5.13 1a6tC1 TYR 86 HB2 0.01 -0.01 0.15 -0.04 3.06 3.17 1a6tC1 TYR 86 HB3 0.10 -0.03 -0.02 -0.04 2.98 3.00 1a6tC1 TYR 86 HD2 -0.18 0.09 -0.02 -0.04 7.15 6.99 1a6tC1 TYR 86 HE2 -0.47 0.01 -0.06 -0.04 6.85 6.29 1a6tC1 TYR 87 H 0.46 0.58 0.31 -0.55 8.29 9.08 1a6tC1 TYR 87 HA 0.26 0.10 0.99 -0.75 4.56 5.16 1a6tC1 TYR 87 HB2 0.29 -0.05 0.00 -0.04 3.06 3.26 1a6tC1 TYR 87 HB3 0.26 0.05 -0.07 -0.04 2.98 3.18 1a6tC1 TYR 87 HD2 0.07 0.02 -0.24 -0.04 7.15 6.96 1a6tC1 TYR 87 HE2 -0.03 0.10 -0.17 -0.04 6.85 6.71 1a6tC1 CYS 88 H 0.06 0.04 0.17 -0.55 8.50 8.21 1a6tC1 CYS 88 HA -0.46 0.42 1.06 -0.75 4.58 4.85 1a6tC1 CYS 88 HB2 -0.68 0.03 -0.03 -0.04 2.97 2.26 1a6tC1 CYS 88 HB3 -1.93 0.02 -0.05 -0.04 2.97 0.98 1a6tC1 GLN 89 H -0.22 0.59 0.39 -0.55 8.47 8.68 1a6tC1 GLN 89 HA -0.32 0.40 1.06 -0.75 4.36 4.75 1a6tC1 GLN 89 HB2 -0.12 0.02 -0.19 -0.04 2.15 1.81 1a6tC1 GLN 89 HB3 0.17 -0.12 -0.06 -0.04 2.02 1.97 1a6tC1 GLN 89 HG2 -0.62 0.17 0.05 -0.04 2.40 1.95 1a6tC1 GLN 89 HG3 -0.93 -0.01 -0.12 -0.04 2.39 1.28 1a6tC1 GLN 89 HE21 0.02 -0.06 -0.29 -0.04 6.97 6.60 1a6tC1 GLN 89 HE22 -0.14 0.03 -0.59 -0.04 7.69 6.94 1a6tC1 GLN 90 H -0.30 0.74 0.38 -0.55 8.47 8.73 1a6tC1 GLN 90 HA -0.10 0.14 0.88 -0.75 4.36 4.52 1a6tC1 GLN 90 HB2 -0.18 0.05 -0.13 -0.04 2.15 1.84 1a6tC1 GLN 90 HB3 -0.14 0.09 -0.01 -0.04 2.02 1.93 1a6tC1 GLN 90 HG2 -0.05 -0.22 0.14 -0.04 2.40 2.23 1a6tC1 GLN 90 HG3 -0.07 0.08 -0.05 -0.04 2.39 2.31 1a6tC1 GLN 90 HE21 -0.03 0.14 -0.04 -0.04 6.97 6.99 1a6tC1 GLN 90 HE22 -0.07 0.08 -0.08 -0.04 7.69 7.58 1a6tC1 TYR 91 H 0.06 0.14 0.04 -0.55 8.29 7.98 1a6tC1 TYR 91 HA -0.08 0.26 0.59 -0.75 4.56 4.58 1a6tC1 TYR 91 HB2 -0.07 -0.02 -0.19 -0.04 3.06 2.74 1a6tC1 TYR 91 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.03 1a6tC1 TYR 91 HD2 -0.05 0.11 0.09 -0.04 7.15 7.26 1a6tC1 TYR 91 HE2 -0.10 0.03 0.06 -0.04 6.85 6.80 1a6tC1 SER 92 H 0.03 0.02 0.15 -0.55 8.46 8.11 1a6tC1 SER 92 HA -0.01 0.15 0.90 -0.75 4.49 4.77 1a6tC1 SER 92 HB2 -0.02 0.02 0.18 -0.04 3.95 4.09 1a6tC1 SER 92 HB3 -0.04 0.11 0.12 -0.04 3.93 4.08 1a6tC1 SER 93 H 0.04 -0.08 0.05 -0.55 8.46 7.92 1a6tC1 SER 93 HA 0.05 0.13 0.58 -0.75 4.49 4.49 1a6tC1 SER 93 HB2 0.05 0.11 0.03 -0.04 3.95 4.10 1a6tC1 SER 93 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 1a6tC1 HIS 94 H 0.16 0.10 0.03 -0.55 8.41 8.16 1a6tC1 HIS 94 HA 0.08 0.02 0.15 -0.75 4.63 4.13 1a6tC1 HIS 94 HB2 0.03 -0.05 0.14 -0.04 3.26 3.33 1a6tC1 HIS 94 HB3 0.03 0.11 0.18 -0.04 3.20 3.49 1a6tC1 HIS 94 HD2 0.03 -0.00 -0.03 -0.04 6.97 6.93 1a6tC1 HIS 94 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 1a6tC1 PRO 95 HA -0.09 -0.03 0.45 -0.51 4.44 4.25 1a6tC1 PRO 95 HB2 0.01 0.00 0.11 -0.04 2.28 2.36 1a6tC1 PRO 95 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1a6tC1 PRO 95 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1a6tC1 PRO 95 HG3 0.12 -0.02 0.08 -0.04 2.03 2.17 1a6tC1 PRO 95 HD2 0.08 0.62 0.03 -0.04 3.68 4.37 1a6tC1 PRO 95 HD3 0.21 -0.04 0.16 -0.04 3.65 3.94 1a6tC1 LEU 96 H -0.20 0.07 0.37 -0.55 8.37 8.06 1a6tC1 LEU 96 HA -0.15 0.06 0.57 -0.75 4.35 4.07 1a6tC1 LEU 96 HB2 -0.70 0.05 0.23 -0.04 1.64 1.18 1a6tC1 LEU 96 HB3 -1.05 0.01 0.27 -0.04 1.64 0.83 1a6tC1 LEU 96 HG -0.29 -0.06 0.12 -0.04 1.64 1.37 1a6tC1 LEU 96 HD13 -0.43 -0.00 -0.31 -0.04 0.93 0.14 1a6tC1 LEU 96 HD23 -0.46 -0.02 0.02 -0.04 0.89 0.39 1a6tC1 THR 97 H -0.22 0.21 0.33 -0.55 8.28 8.06 1a6tC1 THR 97 HA -0.10 0.18 0.98 -0.75 4.39 4.71 1a6tC1 THR 97 HB -0.02 -0.01 0.13 -0.04 4.32 4.37 1a6tC1 THR 97 HG23 -0.03 0.13 -0.22 -0.04 1.22 1.06 1a6tC1 PHE 98 H 0.12 0.25 0.25 -0.55 8.34 8.41 1a6tC1 PHE 98 HA -0.04 0.34 1.01 -0.75 4.62 5.17 1a6tC1 PHE 98 HB2 -0.12 0.01 0.08 -0.04 3.15 3.08 1a6tC1 PHE 98 HB3 -0.10 0.02 0.05 -0.04 3.06 2.98 1a6tC1 PHE 98 HD2 -0.12 0.01 -0.12 -0.04 7.28 7.00 1a6tC1 PHE 98 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.82 1a6tC1 PHE 98 HZ -0.26 -0.02 -0.10 -0.04 7.32 6.89 1a6tC1 GLY 99 H 0.17 0.28 0.25 -0.55 8.43 8.58 1a6tC1 GLY 99 HA2 0.07 0.28 0.54 -0.51 4.01 4.39 1a6tC1 GLY 99 HA3 0.09 -0.14 0.31 -0.51 4.01 3.76 1a6tC1 GLY 100 H 0.11 0.06 0.19 -0.55 8.43 8.24 1a6tC1 GLY 100 HA2 0.13 0.09 0.52 -0.51 4.01 4.24 1a6tC1 GLY 100 HA3 0.10 0.01 0.43 -0.51 4.01 4.04 1a6tC1 GLY 101 H 0.15 -0.15 -0.19 -0.55 8.43 7.70 1a6tC1 GLY 101 HA2 -0.13 0.25 0.40 -0.51 4.01 4.02 1a6tC1 GLY 101 HA3 -0.19 0.13 0.58 -0.51 4.01 4.01 1a6tC1 THR 102 H -0.00 0.39 0.28 -0.55 8.28 8.40 1a6tC1 THR 102 HA 0.04 0.43 1.00 -0.75 4.39 5.11 1a6tC1 THR 102 HB 0.13 -0.16 0.11 -0.04 4.32 4.36 1a6tC1 THR 102 HG23 0.05 0.11 -0.21 -0.04 1.22 1.13 1a6tC1 LYS 103 H 0.02 0.61 0.21 -0.55 8.42 8.71 1a6tC1 LYS 103 HA 0.01 0.18 0.87 -0.75 4.32 4.63 1a6tC1 LYS 103 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 1a6tC1 LYS 103 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 1a6tC1 LYS 103 HG2 0.02 0.07 -0.20 -0.04 1.46 1.31 1a6tC1 LYS 103 HG3 -0.02 -0.01 -0.09 -0.04 1.46 1.30 1a6tC1 LYS 103 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1a6tC1 LYS 103 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 1a6tC1 LYS 103 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1a6tC1 LYS 103 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1a6tC1 LEU 104 H 0.11 0.67 0.39 -0.55 8.37 8.99 1a6tC1 LEU 104 HA 0.06 0.18 0.89 -0.75 4.35 4.72 1a6tC1 LEU 104 HB2 0.13 -0.01 0.05 -0.04 1.64 1.77 1a6tC1 LEU 104 HB3 0.21 -0.06 0.23 -0.04 1.64 1.98 1a6tC1 LEU 104 HG 0.06 -0.03 -0.34 -0.04 1.64 1.30 1a6tC1 LEU 104 HD13 0.01 0.06 -0.05 -0.04 0.93 0.90 1a6tC1 LEU 104 HD23 0.05 0.00 -0.23 -0.04 0.89 0.68 1a6tC1 GLU 105 H 0.06 0.77 0.35 -0.55 8.60 9.23 1a6tC1 GLU 105 HA 0.07 0.10 0.84 -0.75 4.29 4.54 1a6tC1 GLU 105 HB2 0.10 -0.05 -0.02 -0.04 2.09 2.09 1a6tC1 GLU 105 HB3 0.15 0.04 0.03 -0.04 1.99 2.17 1a6tC1 GLU 105 HG2 0.08 0.06 -0.28 -0.04 2.34 2.16 1a6tC1 GLU 105 HG3 0.07 0.05 -0.32 -0.04 2.34 2.10 1a6tC1 LEU 106 H 0.04 0.12 0.13 -0.55 8.37 8.11 1a6tC1 LEU 106 HA 0.03 0.41 0.89 -0.75 4.35 4.93 1a6tC1 LEU 106 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1a6tC1 LEU 106 HB3 -0.03 0.09 0.00 -0.04 1.64 1.66 1a6tC1 LEU 106 HG -0.01 -0.08 -0.07 -0.04 1.64 1.45 1a6tC1 LEU 106 HD13 0.00 -0.01 -0.29 -0.04 0.93 0.60 1a6tC1 LEU 106 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1a6tC1 LYS 107 H 0.00 0.40 0.17 -0.55 8.42 8.44 1a6tC1 LYS 107 HA 0.12 0.13 0.73 -0.75 4.32 4.55 1a6tC1 LYS 107 HB2 0.07 -0.03 -0.25 -0.04 1.87 1.63 1a6tC1 LYS 107 HB3 0.01 -0.05 -0.10 -0.04 1.79 1.60 1a6tC1 LYS 107 HG2 0.09 0.08 -0.02 -0.04 1.46 1.57 1a6tC1 LYS 107 HG3 0.25 -0.01 -0.03 -0.04 1.46 1.63 1a6tC1 LYS 107 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.59 1a6tC1 LYS 107 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.67 1a6tC1 LYS 107 HE2 0.04 -0.06 -0.19 -0.04 2.99 2.74 1a6tC1 LYS 107 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 1a6tC1 ARG 108 H -0.92 0.19 0.13 -0.55 8.46 7.30 1a6tC1 ARG 108 HA -0.22 0.10 0.58 -0.75 4.34 4.05 1a6tC1 ARG 108 HB2 -0.26 -0.08 0.12 -0.04 1.90 1.64 1a6tC1 ARG 108 HB3 -0.28 0.07 -0.17 -0.04 1.80 1.38 1a6tC1 ARG 108 HG2 -0.62 0.15 -0.12 -0.04 1.67 1.04 1a6tC1 ARG 108 HG3 -1.61 -0.12 -0.16 -0.04 1.67 -0.26 1a6tC1 ARG 108 HD2 -0.18 0.23 -0.04 -0.04 3.22 3.18 1a6tC1 ARG 108 HD3 -0.13 -0.04 -0.31 -0.04 3.22 2.70 1a6tC1 ALA 109 H -0.13 0.12 0.10 -0.55 8.40 7.95 1a6tC1 ALA 109 HA -0.01 -0.01 0.57 -0.75 4.34 4.13 1a6tC1 ALA 109 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1a6tC1 ASP 110 H 0.12 0.04 0.19 -0.55 8.40 8.21 1a6tC1 ASP 110 HA 0.38 -0.01 0.40 -0.75 4.63 4.65 1a6tC1 ASP 110 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 1a6tC1 ASP 110 HB3 0.16 -0.00 -0.07 -0.04 2.70 2.75 1a6tC1 ALA 111 H 0.33 0.08 0.21 -0.55 8.40 8.47 1a6tC1 ALA 111 HA 0.12 0.08 0.72 -0.75 4.34 4.51 1a6tC1 ALA 111 HB3 0.12 0.05 -0.00 -0.04 1.41 1.54 1a6tC1 ALA 112 H 0.10 0.12 0.12 -0.55 8.40 8.20 1a6tC1 ALA 112 HA 0.07 0.02 0.56 -0.75 4.34 4.24 1a6tC1 ALA 112 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1a6tC1 PRO 113 HA 0.14 0.29 0.32 -0.51 4.44 4.68 1a6tC1 PRO 113 HB2 -0.02 -0.04 -0.24 -0.04 2.28 1.94 1a6tC1 PRO 113 HB3 -0.05 0.01 -0.15 -0.04 2.02 1.78 1a6tC1 PRO 113 HG2 -0.15 0.01 -0.02 -0.04 2.03 1.82 1a6tC1 PRO 113 HG3 -0.45 0.02 -0.06 -0.04 2.03 1.50 1a6tC1 PRO 113 HD2 -0.11 0.04 0.16 -0.04 3.68 3.73 1a6tC1 PRO 113 HD3 -0.56 0.11 0.15 -0.04 3.65 3.30 1a6tC1 THR 114 H 0.08 0.86 0.23 -0.55 8.28 8.91 1a6tC1 THR 114 HA 0.02 0.10 0.83 -0.75 4.39 4.58 1a6tC1 THR 114 HB 0.05 -0.07 0.16 -0.04 4.32 4.42 1a6tC1 THR 114 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 1a6tC1 VAL 115 H -0.00 0.17 0.12 -0.55 8.24 7.97 1a6tC1 VAL 115 HA 0.02 0.41 0.97 -0.75 4.13 4.77 1a6tC1 VAL 115 HB -0.04 -0.01 0.02 -0.04 2.12 2.04 1a6tC1 VAL 115 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.66 1a6tC1 VAL 115 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.71 1a6tC1 SER 116 H 0.04 0.39 0.30 -0.55 8.46 8.65 1a6tC1 SER 116 HA -0.12 0.11 0.75 -0.75 4.49 4.48 1a6tC1 SER 116 HB2 0.29 -0.06 0.08 -0.04 3.95 4.22 1a6tC1 SER 116 HB3 -0.25 0.02 -0.03 -0.04 3.93 3.63 1a6tC1 ILE 117 H -0.28 0.24 0.17 -0.55 8.25 7.82 1a6tC1 ILE 117 HA 0.00 0.34 1.09 -0.75 4.18 4.85 1a6tC1 ILE 117 HB -0.01 -0.04 -0.16 -0.04 1.89 1.65 1a6tC1 ILE 117 HG12 0.41 -0.01 -0.34 -0.04 1.49 1.51 1a6tC1 ILE 117 HG13 0.30 0.12 -0.09 -0.04 1.21 1.50 1a6tC1 ILE 117 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1a6tC1 ILE 117 HD13 0.33 -0.03 -0.24 -0.04 0.88 0.89 1a6tC1 PHE 118 H 0.23 0.64 0.29 -0.55 8.34 8.94 1a6tC1 PHE 118 HA -0.15 0.21 1.00 -0.75 4.62 4.94 1a6tC1 PHE 118 HB2 -0.10 -0.10 0.13 -0.04 3.15 3.04 1a6tC1 PHE 118 HB3 -0.09 0.07 0.06 -0.04 3.06 3.06 1a6tC1 PHE 118 HD2 -0.09 0.06 -0.13 -0.04 7.28 7.09 1a6tC1 PHE 118 HE2 0.18 -0.00 -0.13 -0.04 7.38 7.38 1a6tC1 PHE 118 HZ 0.20 -0.00 -0.10 -0.04 7.32 7.38 1a6tC1 PRO 119 HA -0.18 0.10 0.60 -0.51 4.44 4.44 1a6tC1 PRO 119 HB2 -0.17 0.09 0.05 -0.04 2.28 2.20 1a6tC1 PRO 119 HB3 -1.34 -0.01 0.03 -0.04 2.02 0.65 1a6tC1 PRO 119 HG2 -0.18 0.03 -0.04 -0.04 2.03 1.80 1a6tC1 PRO 119 HG3 -0.37 0.03 0.03 -0.04 2.03 1.68 1a6tC1 PRO 119 HD2 -0.17 0.07 0.22 -0.04 3.68 3.76 1a6tC1 PRO 119 HD3 -0.63 0.15 0.08 -0.04 3.65 3.20 1a6tC1 PRO 120 HA -0.15 0.09 0.58 -0.51 4.44 4.45 1a6tC1 PRO 120 HB2 -0.28 0.04 -0.03 -0.04 2.28 1.97 1a6tC1 PRO 120 HB3 -0.26 -0.16 0.13 -0.04 2.02 1.68 1a6tC1 PRO 120 HG2 -1.18 0.02 -0.08 -0.04 2.03 0.74 1a6tC1 PRO 120 HG3 -0.49 0.11 -0.26 -0.04 2.03 1.35 1a6tC1 PRO 120 HD2 -0.31 0.08 0.09 -0.04 3.68 3.49 1a6tC1 PRO 120 HD3 -0.26 0.09 0.09 -0.04 3.65 3.53 1a6tC1 SER 121 H -0.09 0.08 0.21 -0.55 8.46 8.11 1a6tC1 SER 121 HA -0.04 0.17 0.50 -0.75 4.49 4.36 1a6tC1 SER 121 HB2 -0.03 -0.12 0.12 -0.04 3.95 3.88 1a6tC1 SER 121 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 1a6tC1 SER 122 H -0.02 0.21 0.19 -0.55 8.46 8.30 1a6tC1 SER 122 HA -0.01 0.13 0.41 -0.75 4.49 4.27 1a6tC1 SER 122 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 1a6tC1 SER 122 HB3 0.00 0.08 0.13 -0.04 3.93 4.10 1a6tC1 GLU 123 H -0.02 0.04 -0.24 -0.55 8.60 7.84 1a6tC1 GLU 123 HA -0.01 0.13 0.40 -0.75 4.29 4.05 1a6tC1 GLU 123 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 1a6tC1 GLU 123 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.97 1a6tC1 GLU 123 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 1a6tC1 GLU 123 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1a6tC1 GLN 124 H -0.04 0.08 -0.28 -0.55 8.47 7.68 1a6tC1 GLN 124 HA -0.04 0.08 0.29 -0.75 4.36 3.93 1a6tC1 GLN 124 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.05 1a6tC1 GLN 124 HB3 -0.09 0.10 0.06 -0.04 2.02 2.05 1a6tC1 GLN 124 HG2 -0.08 0.30 -0.56 -0.04 2.40 2.02 1a6tC1 GLN 124 HG3 -0.06 -0.01 -0.07 -0.04 2.39 2.20 1a6tC1 GLN 124 HE21 -0.10 0.04 -0.12 -0.04 6.97 6.75 1a6tC1 GLN 124 HE22 -0.07 0.03 -0.14 -0.04 7.69 7.46 1a6tC1 LEU 125 H -0.04 0.33 -0.20 -0.55 8.37 7.91 1a6tC1 LEU 125 HA -0.02 0.23 0.51 -0.75 4.35 4.31 1a6tC1 LEU 125 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1a6tC1 LEU 125 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1a6tC1 LEU 125 HG -0.08 0.03 -0.06 -0.04 1.64 1.49 1a6tC1 LEU 125 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1a6tC1 LEU 125 HD23 -0.06 0.06 -0.03 -0.04 0.89 0.82 1a6tC1 THR 126 H -0.01 0.49 -0.17 -0.55 8.28 8.04 1a6tC1 THR 126 HA 0.00 0.05 0.46 -0.75 4.39 4.15 1a6tC1 THR 126 HB -0.01 0.11 0.10 -0.04 4.32 4.48 1a6tC1 THR 126 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 1a6tC1 SER 127 H -0.02 0.20 -0.85 -0.55 8.46 7.25 1a6tC1 SER 127 HA -0.01 0.15 0.80 -0.75 4.49 4.67 1a6tC1 SER 127 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1a6tC1 SER 127 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1a6tC1 GLY 128 H -0.01 0.49 -0.34 -0.55 8.43 8.03 1a6tC1 GLY 128 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1a6tC1 GLY 128 HA3 -0.00 0.10 0.48 -0.51 4.01 4.08 1a6tC1 GLY 129 H -0.03 0.33 -0.17 -0.55 8.43 8.01 1a6tC1 GLY 129 HA2 -0.03 0.06 0.98 -0.51 4.01 4.50 1a6tC1 GLY 129 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 1a6tC1 ALA 130 H -0.09 0.45 0.09 -0.55 8.40 8.31 1a6tC1 ALA 130 HA -0.22 0.03 0.52 -0.75 4.34 3.91 1a6tC1 ALA 130 HB3 -0.35 0.02 -0.27 -0.04 1.41 0.77 1a6tC1 SER 131 H -0.21 0.13 0.10 -0.55 8.46 7.94 1a6tC1 SER 131 HA -0.22 0.34 1.06 -0.75 4.49 4.91 1a6tC1 SER 131 HB2 -0.13 -0.06 0.03 -0.04 3.95 3.75 1a6tC1 SER 131 HB3 -0.14 0.06 -0.13 -0.04 3.93 3.68 1a6tC1 VAL 132 H -0.33 0.73 0.32 -0.55 8.24 8.41 1a6tC1 VAL 132 HA -0.06 0.30 0.89 -0.75 4.13 4.50 1a6tC1 VAL 132 HB -0.62 -0.07 0.16 -0.04 2.12 1.54 1a6tC1 VAL 132 HG13 0.47 0.01 -0.13 -0.04 0.97 1.28 1a6tC1 VAL 132 HG23 -0.44 0.01 -0.12 -0.04 0.95 0.35 1a6tC1 VAL 133 H 0.08 0.39 0.22 -0.55 8.24 8.38 1a6tC1 VAL 133 HA 0.11 0.29 1.15 -0.75 4.13 4.92 1a6tC1 VAL 133 HB -0.17 -0.03 0.04 -0.04 2.12 1.93 1a6tC1 VAL 133 HG13 -0.70 0.00 -0.17 -0.04 0.97 0.06 1a6tC1 VAL 133 HG23 -0.13 -0.00 -0.16 -0.04 0.95 0.62 1a6tC1 CYS 134 H 0.05 0.58 0.36 -0.55 8.50 8.94 1a6tC1 CYS 134 HA -0.00 0.31 1.05 -0.75 4.58 5.18 1a6tC1 CYS 134 HB2 -0.27 -0.02 -0.16 -0.04 2.97 2.48 1a6tC1 CYS 134 HB3 -0.15 -0.05 0.12 -0.04 2.97 2.85 1a6tC1 PHE 135 H 0.13 0.67 0.34 -0.55 8.34 8.93 1a6tC1 PHE 135 HA 0.04 0.22 1.11 -0.75 4.62 5.23 1a6tC1 PHE 135 HB2 0.18 -0.00 0.18 -0.04 3.15 3.47 1a6tC1 PHE 135 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.08 1a6tC1 PHE 135 HD2 0.21 0.04 -0.02 -0.04 7.28 7.47 1a6tC1 PHE 135 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.03 1a6tC1 PHE 135 HZ -0.12 -0.01 -0.09 -0.04 7.32 7.07 1a6tC1 LEU 136 H 0.13 0.75 0.23 -0.55 8.37 8.93 1a6tC1 LEU 136 HA 0.06 0.24 0.77 -0.75 4.35 4.66 1a6tC1 LEU 136 HB2 -0.05 -0.03 0.17 -0.04 1.64 1.69 1a6tC1 LEU 136 HB3 -0.14 0.00 -0.06 -0.04 1.64 1.40 1a6tC1 LEU 136 HG -0.09 0.03 -0.29 -0.04 1.64 1.24 1a6tC1 LEU 136 HD13 -0.12 -0.04 -0.28 -0.04 0.93 0.45 1a6tC1 LEU 136 HD23 -0.24 -0.00 -0.17 -0.04 0.89 0.43 1a6tC1 ASN 137 H 0.12 0.73 0.17 -0.55 8.53 9.01 1a6tC1 ASN 137 HA 0.10 0.12 1.06 -0.75 4.76 5.28 1a6tC1 ASN 137 HB2 0.04 0.07 0.02 -0.04 2.88 2.97 1a6tC1 ASN 137 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1a6tC1 ASN 137 HD21 -0.15 -0.03 -0.10 -0.04 7.03 6.70 1a6tC1 ASN 137 HD22 0.01 0.06 -0.08 -0.04 7.74 7.68 1a6tC1 ASN 138 H -0.04 0.21 0.23 -0.55 8.53 8.37 1a6tC1 ASN 138 HA -0.07 0.02 0.29 -0.75 4.76 4.26 1a6tC1 ASN 138 HB2 0.02 0.07 -0.21 -0.04 2.88 2.72 1a6tC1 ASN 138 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1a6tC1 ASN 138 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 1a6tC1 ASN 138 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.66 1a6tC1 PHE 139 H -0.13 0.16 -0.19 -0.55 8.34 7.62 1a6tC1 PHE 139 HA 0.03 0.31 0.50 -0.75 4.62 4.71 1a6tC1 PHE 139 HB2 -0.34 0.04 -0.03 -0.04 3.15 2.78 1a6tC1 PHE 139 HB3 -0.21 -0.08 -0.18 -0.04 3.06 2.55 1a6tC1 PHE 139 HD2 0.08 0.01 -0.52 -0.04 7.28 6.81 1a6tC1 PHE 139 HE2 0.11 0.19 -0.14 -0.04 7.38 7.50 1a6tC1 PHE 139 HZ -0.07 -0.01 -0.22 -0.04 7.32 6.98 1a6tC1 TYR 140 H 0.43 0.25 0.13 -0.55 8.29 8.55 1a6tC1 TYR 140 HA 0.08 0.14 0.80 -0.75 4.56 4.82 1a6tC1 TYR 140 HB2 0.09 0.13 -0.08 -0.04 3.06 3.15 1a6tC1 TYR 140 HB3 0.19 -0.20 0.18 -0.04 2.98 3.11 1a6tC1 TYR 140 HD2 0.07 0.01 -0.03 -0.04 7.15 7.16 1a6tC1 TYR 140 HE2 0.08 0.06 0.02 -0.04 6.85 6.97 1a6tC1 PRO 141 HA -0.62 -0.00 0.51 -0.51 4.44 3.81 1a6tC1 PRO 141 HB2 -0.11 0.07 0.18 -0.04 2.28 2.37 1a6tC1 PRO 141 HB3 -0.14 0.03 0.13 -0.04 2.02 2.00 1a6tC1 PRO 141 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1a6tC1 PRO 141 HG3 0.08 0.08 0.12 -0.04 2.03 2.27 1a6tC1 PRO 141 HD2 0.67 0.13 0.14 -0.04 3.68 4.58 1a6tC1 PRO 141 HD3 0.45 -0.05 0.26 -0.04 3.65 4.28 1a6tC1 LYS 142 H -0.13 0.12 0.27 -0.55 8.42 8.12 1a6tC1 LYS 142 HA 0.01 0.09 0.23 -0.75 4.32 3.90 1a6tC1 LYS 142 HB2 -0.37 0.03 0.14 -0.04 1.87 1.63 1a6tC1 LYS 142 HB3 -0.21 -0.05 0.00 -0.04 1.79 1.50 1a6tC1 LYS 142 HG2 -0.44 -0.02 -0.06 -0.04 1.46 0.90 1a6tC1 LYS 142 HG3 -1.02 0.03 0.04 -0.04 1.46 0.46 1a6tC1 LYS 142 HD2 -0.56 0.01 -0.01 -0.04 1.69 1.09 1a6tC1 LYS 142 HD3 -0.33 -0.03 -0.03 -0.04 1.68 1.25 1a6tC1 LYS 142 HE2 -0.60 -0.02 -0.03 -0.04 2.99 2.30 1a6tC1 LYS 142 HE3 -0.39 0.06 -0.02 -0.04 2.99 2.59 1a6tC1 ASP 143 H 0.02 -0.08 -0.63 -0.55 8.40 7.16 1a6tC1 ASP 143 HA 0.10 0.04 0.45 -0.75 4.63 4.46 1a6tC1 ASP 143 HB2 -0.05 -0.05 0.05 -0.04 2.71 2.63 1a6tC1 ASP 143 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1a6tC1 ILE 144 H 0.28 0.27 0.30 -0.55 8.25 8.55 1a6tC1 ILE 144 HA 0.10 0.22 0.81 -0.75 4.18 4.56 1a6tC1 ILE 144 HB -0.26 0.10 -0.31 -0.04 1.89 1.38 1a6tC1 ILE 144 HG12 -0.19 -0.03 -0.06 -0.04 1.49 1.17 1a6tC1 ILE 144 HG13 -0.14 0.04 -0.02 -0.04 1.21 1.04 1a6tC1 ILE 144 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1a6tC1 ILE 144 HD13 -0.86 -0.02 -0.15 -0.04 0.88 -0.18 1a6tC1 ASN 145 H -0.02 0.46 0.32 -0.55 8.53 8.74 1a6tC1 ASN 145 HA 0.06 0.17 0.94 -0.75 4.76 5.17 1a6tC1 ASN 145 HB2 -0.01 -0.10 0.14 -0.04 2.88 2.87 1a6tC1 ASN 145 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1a6tC1 ASN 145 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1a6tC1 ASN 145 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1a6tC1 VAL 146 H -0.00 0.22 0.17 -0.55 8.24 8.08 1a6tC1 VAL 146 HA -0.17 0.29 0.98 -0.75 4.13 4.48 1a6tC1 VAL 146 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 1a6tC1 VAL 146 HG13 -0.37 -0.01 -0.19 -0.04 0.97 0.36 1a6tC1 VAL 146 HG23 -0.19 0.01 -0.24 -0.04 0.95 0.48 1a6tC1 LYS 147 H -0.22 0.45 0.21 -0.55 8.42 8.31 1a6tC1 LYS 147 HA 0.01 0.14 0.89 -0.75 4.32 4.61 1a6tC1 LYS 147 HB2 -0.03 0.02 -0.25 -0.04 1.87 1.58 1a6tC1 LYS 147 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.71 1a6tC1 LYS 147 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.13 1a6tC1 LYS 147 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 1a6tC1 LYS 147 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 1a6tC1 LYS 147 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1a6tC1 LYS 147 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 1a6tC1 LYS 147 HE3 -0.01 0.00 -0.13 -0.04 2.99 2.81 1a6tC1 TRP 148 H 0.24 0.26 0.19 -0.55 7.97 8.11 1a6tC1 TRP 148 HA 0.00 0.40 1.00 -0.75 4.62 5.26 1a6tC1 TRP 148 HB2 0.01 0.09 0.14 -0.04 3.23 3.43 1a6tC1 TRP 148 HB3 0.02 -0.02 -0.03 -0.04 3.23 3.17 1a6tC1 TRP 148 HD1 -0.00 0.04 -0.12 -0.04 7.22 7.10 1a6tC1 TRP 148 HE1 -0.02 -0.06 -0.31 -0.04 10.20 9.76 1a6tC1 TRP 148 HE3 0.06 0.02 -0.08 -0.04 7.59 7.55 1a6tC1 TRP 148 HZ2 -0.05 0.27 -0.20 -0.04 7.44 7.43 1a6tC1 TRP 148 HZ3 0.09 -0.04 -0.26 -0.04 7.13 6.88 1a6tC1 TRP 148 HH2 0.01 -0.04 -0.61 -0.04 7.19 6.51 1a6tC1 LYS 149 H 0.19 0.59 0.32 -0.55 8.42 8.96 1a6tC1 LYS 149 HA 0.06 0.32 0.79 -0.75 4.32 4.74 1a6tC1 LYS 149 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 1a6tC1 LYS 149 HB3 -0.01 -0.13 -0.26 -0.04 1.79 1.34 1a6tC1 LYS 149 HG2 0.01 0.00 -0.46 -0.04 1.46 0.97 1a6tC1 LYS 149 HG3 0.01 0.02 -0.46 -0.04 1.46 0.98 1a6tC1 LYS 149 HD2 -0.02 -0.03 -0.20 -0.04 1.69 1.40 1a6tC1 LYS 149 HD3 -0.02 -0.02 -0.25 -0.04 1.68 1.35 1a6tC1 LYS 149 HE2 -0.01 0.02 -0.15 -0.04 2.99 2.81 1a6tC1 LYS 149 HE3 -0.02 -0.00 -0.17 -0.04 2.99 2.76 1a6tC1 ILE 150 H -0.03 0.78 0.21 -0.55 8.25 8.66 1a6tC1 ILE 150 HA -0.24 0.27 1.09 -0.75 4.18 4.55 1a6tC1 ILE 150 HB -0.24 0.04 0.12 -0.04 1.89 1.76 1a6tC1 ILE 150 HG12 0.10 0.02 -0.08 -0.04 1.49 1.49 1a6tC1 ILE 150 HG13 0.03 -0.05 -0.20 -0.04 1.21 0.95 1a6tC1 ILE 150 HG23 -0.66 0.01 -0.06 -0.04 0.93 0.17 1a6tC1 ILE 150 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1a6tC1 ASP 151 H -0.26 0.79 0.32 -0.55 8.40 8.70 1a6tC1 ASP 151 HA -0.12 -0.02 0.43 -0.75 4.63 4.16 1a6tC1 ASP 151 HB2 -0.08 0.11 -0.20 -0.04 2.71 2.49 1a6tC1 ASP 151 HB3 -0.04 0.05 0.25 -0.04 2.70 2.92 1a6tC1 GLY 152 H -0.07 0.08 -0.41 -0.55 8.43 7.48 1a6tC1 GLY 152 HA2 -0.04 -0.02 0.16 -0.51 4.01 3.60 1a6tC1 GLY 152 HA3 -0.04 0.09 0.26 -0.51 4.01 3.81 1a6tC1 SER 153 H -0.06 0.64 -0.42 -0.55 8.46 8.08 1a6tC1 SER 153 HA -0.02 0.14 0.98 -0.75 4.49 4.84 1a6tC1 SER 153 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.89 1a6tC1 SER 153 HB3 -0.05 0.09 0.08 -0.04 3.93 4.00 1a6tC1 GLU 154 H 0.00 0.13 0.14 -0.55 8.60 8.33 1a6tC1 GLU 154 HA 0.04 0.19 0.50 -0.75 4.29 4.26 1a6tC1 GLU 154 HB2 0.01 -0.01 0.09 -0.04 2.09 2.15 1a6tC1 GLU 154 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1a6tC1 GLU 154 HG2 0.04 -0.04 -0.28 -0.04 2.34 2.02 1a6tC1 GLU 154 HG3 0.05 0.10 0.01 -0.04 2.34 2.46 1a6tC1 ARG 155 H 0.11 0.86 0.40 -0.55 8.46 9.27 1a6tC1 ARG 155 HA 0.03 0.07 0.86 -0.75 4.34 4.54 1a6tC1 ARG 155 HB2 0.03 -0.00 -0.05 -0.04 1.90 1.84 1a6tC1 ARG 155 HB3 0.15 -0.03 -0.01 -0.04 1.80 1.86 1a6tC1 ARG 155 HG2 -0.05 -0.02 -0.12 -0.04 1.67 1.44 1a6tC1 ARG 155 HG3 -0.01 0.03 -0.27 -0.04 1.67 1.38 1a6tC1 ARG 155 HD2 -0.01 -0.12 0.14 -0.04 3.22 3.19 1a6tC1 ARG 155 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 1a6tC1 GLN 156 H 0.02 -0.00 0.23 -0.55 8.47 8.17 1a6tC1 GLN 156 HA 0.07 0.21 0.94 -0.75 4.36 4.83 1a6tC1 GLN 156 HB2 0.03 -0.04 0.08 -0.04 2.15 2.17 1a6tC1 GLN 156 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1a6tC1 GLN 156 HG2 0.05 -0.03 -0.53 -0.04 2.40 1.85 1a6tC1 GLN 156 HG3 0.03 0.02 -0.08 -0.04 2.39 2.32 1a6tC1 GLN 156 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 1a6tC1 GLN 156 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 1a6tC1 ASN 157 H 0.01 -0.01 0.20 -0.55 8.53 8.19 1a6tC1 ASN 157 HA 0.00 0.10 0.71 -0.75 4.76 4.82 1a6tC1 ASN 157 HB2 -0.01 -0.02 0.18 -0.04 2.88 2.99 1a6tC1 ASN 157 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1a6tC1 ASN 157 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 1a6tC1 ASN 157 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 1a6tC1 GLY 158 H -0.02 0.16 0.21 -0.55 8.43 8.24 1a6tC1 GLY 158 HA2 -0.04 0.02 0.38 -0.51 4.01 3.85 1a6tC1 GLY 158 HA3 -0.08 0.19 0.60 -0.51 4.01 4.22 1a6tC1 VAL 159 H -0.02 0.23 -0.27 -0.55 8.24 7.64 1a6tC1 VAL 159 HA -0.13 0.19 0.73 -0.75 4.13 4.17 1a6tC1 VAL 159 HB 0.08 0.07 0.10 -0.04 2.12 2.33 1a6tC1 VAL 159 HG13 0.26 -0.02 -0.25 -0.04 0.97 0.92 1a6tC1 VAL 159 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 1a6tC1 LEU 160 H 0.01 0.71 0.35 -0.55 8.37 8.90 1a6tC1 LEU 160 HA 0.05 0.12 0.88 -0.75 4.35 4.65 1a6tC1 LEU 160 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1a6tC1 LEU 160 HB3 0.01 -0.09 0.22 -0.04 1.64 1.75 1a6tC1 LEU 160 HG 0.04 0.06 -0.07 -0.04 1.64 1.63 1a6tC1 LEU 160 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1a6tC1 LEU 160 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 1a6tC1 ASN 161 H 0.11 0.19 0.19 -0.55 8.53 8.47 1a6tC1 ASN 161 HA 0.06 0.35 1.17 -0.75 4.76 5.59 1a6tC1 ASN 161 HB2 0.21 -0.02 0.08 -0.04 2.88 3.11 1a6tC1 ASN 161 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 1a6tC1 ASN 161 HD21 0.15 0.00 -0.08 -0.04 7.03 7.06 1a6tC1 ASN 161 HD22 0.17 0.02 -0.02 -0.04 7.74 7.87 1a6tC1 SER 162 H -0.06 0.60 0.43 -0.55 8.46 8.88 1a6tC1 SER 162 HA 0.28 0.13 0.85 -0.75 4.49 5.00 1a6tC1 SER 162 HB2 0.11 0.06 -0.19 -0.04 3.95 3.89 1a6tC1 SER 162 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.91 1a6tC1 TRP 163 H 0.41 0.24 0.23 -0.55 7.97 8.30 1a6tC1 TRP 163 HA 0.10 0.22 1.18 -0.75 4.62 5.36 1a6tC1 TRP 163 HB2 0.03 -0.03 0.07 -0.04 3.23 3.26 1a6tC1 TRP 163 HB3 0.04 0.13 0.10 -0.04 3.23 3.46 1a6tC1 TRP 163 HD1 0.05 -0.09 -0.21 -0.04 7.22 6.93 1a6tC1 TRP 163 HE1 0.05 -0.02 -0.12 -0.04 10.20 10.06 1a6tC1 TRP 163 HE3 0.05 0.03 -0.01 -0.04 7.59 7.61 1a6tC1 TRP 163 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.39 1a6tC1 TRP 163 HZ3 0.25 0.33 0.06 -0.04 7.13 7.73 1a6tC1 TRP 163 HH2 0.03 -0.02 0.07 -0.04 7.19 7.24 1a6tC1 THR 164 H 0.22 0.40 0.33 -0.55 8.28 8.68 1a6tC1 THR 164 HA 0.13 0.10 0.68 -0.75 4.39 4.55 1a6tC1 THR 164 HB 0.07 -0.03 0.17 -0.04 4.32 4.49 1a6tC1 THR 164 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.19 1a6tC1 ASP 165 H 0.09 0.05 0.13 -0.55 8.40 8.13 1a6tC1 ASP 165 HA 0.21 0.14 0.63 -0.75 4.63 4.86 1a6tC1 ASP 165 HB2 0.05 -0.00 0.08 -0.04 2.71 2.79 1a6tC1 ASP 165 HB3 0.07 0.01 0.16 -0.04 2.70 2.90 1a6tC1 GLN 166 H 0.13 0.09 0.10 -0.55 8.47 8.25 1a6tC1 GLN 166 HA -0.65 0.16 0.29 -0.75 4.36 3.41 1a6tC1 GLN 166 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 1a6tC1 GLN 166 HB3 -0.08 -0.00 -0.01 -0.04 2.02 1.88 1a6tC1 GLN 166 HG2 -0.27 -0.11 -0.20 -0.04 2.40 1.78 1a6tC1 GLN 166 HG3 -0.83 0.06 -0.21 -0.04 2.39 1.37 1a6tC1 GLN 166 HE21 0.07 0.53 0.14 -0.04 6.97 7.67 1a6tC1 GLN 166 HE22 -0.03 0.56 0.12 -0.04 7.69 8.30 1a6tC1 ASP 167 H -0.24 0.58 0.24 -0.55 8.40 8.43 1a6tC1 ASP 167 HA -0.06 0.09 0.52 -0.75 4.63 4.42 1a6tC1 ASP 167 HB2 -0.09 0.20 0.12 -0.04 2.71 2.90 1a6tC1 ASP 167 HB3 -0.10 -0.28 0.11 -0.04 2.70 2.39 1a6tC1 SER 168 H -0.04 0.15 0.18 -0.55 8.46 8.21 1a6tC1 SER 168 HA -0.03 0.17 0.30 -0.75 4.49 4.18 1a6tC1 SER 168 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 1a6tC1 SER 168 HB3 -0.01 0.11 0.10 -0.04 3.93 4.08 1a6tC1 LYS 169 H -0.03 0.02 -0.05 -0.55 8.42 7.80 1a6tC1 LYS 169 HA -0.02 0.14 0.51 -0.75 4.32 4.20 1a6tC1 LYS 169 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1a6tC1 LYS 169 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1a6tC1 LYS 169 HG2 -0.02 0.05 -0.21 -0.04 1.46 1.24 1a6tC1 LYS 169 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1a6tC1 LYS 169 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1a6tC1 LYS 169 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1a6tC1 LYS 169 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a6tC1 LYS 169 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1a6tC1 ASP 170 H -0.06 -0.04 -0.15 -0.55 8.40 7.61 1a6tC1 ASP 170 HA -0.05 0.33 1.03 -0.75 4.63 5.18 1a6tC1 ASP 170 HB2 -0.05 0.06 0.09 -0.04 2.71 2.77 1a6tC1 ASP 170 HB3 -0.04 0.02 -0.06 -0.04 2.70 2.58 1a6tC1 SER 171 H -0.09 0.43 -0.10 -0.55 8.46 8.15 1a6tC1 SER 171 HA -0.13 0.12 0.26 -0.75 4.49 3.98 1a6tC1 SER 171 HB2 -0.13 0.15 -0.39 -0.04 3.95 3.53 1a6tC1 SER 171 HB3 -0.15 -0.00 0.08 -0.04 3.93 3.82 1a6tC1 THR 172 H -0.15 -0.10 -0.18 -0.55 8.28 7.30 1a6tC1 THR 172 HA -0.06 0.24 0.76 -0.75 4.39 4.58 1a6tC1 THR 172 HB -0.08 0.14 -0.23 -0.04 4.32 4.10 1a6tC1 THR 172 HG23 -0.00 0.07 -0.31 -0.04 1.22 0.94 1a6tC1 TYR 173 H -0.27 1.10 0.35 -0.55 8.29 8.91 1a6tC1 TYR 173 HA -0.14 0.22 0.94 -0.75 4.56 4.83 1a6tC1 TYR 173 HB2 -0.76 0.05 -0.06 -0.04 3.06 2.25 1a6tC1 TYR 173 HB3 -0.10 -0.03 0.08 -0.04 2.98 2.89 1a6tC1 TYR 173 HD2 -0.00 0.24 -0.17 -0.04 7.15 7.18 1a6tC1 TYR 173 HE2 0.01 -0.07 -0.00 -0.04 6.85 6.74 1a6tC1 SER 174 H 0.05 0.32 0.24 -0.55 8.46 8.53 1a6tC1 SER 174 HA -0.01 0.25 0.87 -0.75 4.49 4.84 1a6tC1 SER 174 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 1a6tC1 SER 174 HB3 0.01 0.03 -0.01 -0.04 3.93 3.91 1a6tC1 MET 175 H 0.16 0.57 0.26 -0.55 8.47 8.91 1a6tC1 MET 175 HA -0.21 0.24 1.10 -0.75 4.52 4.90 1a6tC1 MET 175 HB2 -1.16 0.05 0.03 -0.04 2.15 1.02 1a6tC1 MET 175 HB3 -0.22 -0.00 0.06 -0.04 2.03 1.82 1a6tC1 MET 175 HG2 -0.31 -0.09 -0.62 -0.04 2.63 1.57 1a6tC1 MET 175 HG3 -0.79 0.11 -0.01 -0.04 2.56 1.83 1a6tC1 MET 175 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.78 1a6tC1 SER 176 H -0.10 0.59 0.36 -0.55 8.46 8.76 1a6tC1 SER 176 HA 0.17 0.25 1.05 -0.75 4.49 5.20 1a6tC1 SER 176 HB2 0.23 -0.04 -0.01 -0.04 3.95 4.09 1a6tC1 SER 176 HB3 0.11 -0.02 0.06 -0.04 3.93 4.04 1a6tC1 SER 177 H 0.02 0.58 0.34 -0.55 8.46 8.86 1a6tC1 SER 177 HA 0.13 0.24 0.89 -0.75 4.49 4.99 1a6tC1 SER 177 HB2 -0.01 0.01 -0.18 -0.04 3.95 3.73 1a6tC1 SER 177 HB3 0.09 -0.03 0.10 -0.04 3.93 4.04 1a6tC1 THR 178 H 0.11 0.62 0.27 -0.55 8.28 8.73 1a6tC1 THR 178 HA 0.04 0.33 1.15 -0.75 4.39 5.16 1a6tC1 THR 178 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1a6tC1 THR 178 HG23 -0.11 -0.01 -0.27 -0.04 1.22 0.79 1a6tC1 LEU 179 H -0.61 0.73 0.30 -0.55 8.37 8.25 1a6tC1 LEU 179 HA -0.47 0.24 0.78 -0.75 4.35 4.14 1a6tC1 LEU 179 HB2 -1.99 -0.01 -0.06 -0.04 1.64 -0.47 1a6tC1 LEU 179 HB3 -1.73 0.02 0.17 -0.04 1.64 0.06 1a6tC1 LEU 179 HG -0.44 -0.04 -0.27 -0.04 1.64 0.85 1a6tC1 LEU 179 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.43 1a6tC1 LEU 179 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.31 1a6tC1 THR 180 H -0.20 0.55 0.21 -0.55 8.28 8.30 1a6tC1 THR 180 HA -0.19 0.23 1.31 -0.75 4.39 4.99 1a6tC1 THR 180 HB -0.09 0.02 0.13 -0.04 4.32 4.33 1a6tC1 THR 180 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.91 1a6tC1 LEU 181 H -0.12 0.74 0.31 -0.55 8.37 8.76 1a6tC1 LEU 181 HA -0.02 0.15 0.78 -0.75 4.35 4.51 1a6tC1 LEU 181 HB2 0.05 0.05 -0.07 -0.04 1.64 1.63 1a6tC1 LEU 181 HB3 0.09 -0.15 0.08 -0.04 1.64 1.62 1a6tC1 LEU 181 HG -0.07 -0.09 -0.52 -0.04 1.64 0.92 1a6tC1 LEU 181 HD13 0.10 0.02 -0.16 -0.04 0.93 0.85 1a6tC1 LEU 181 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 1a6tC1 THR 182 H 0.04 0.09 0.19 -0.55 8.28 8.06 1a6tC1 THR 182 HA 0.00 0.25 0.91 -0.75 4.39 4.79 1a6tC1 THR 182 HB 0.02 0.10 0.19 -0.04 4.32 4.59 1a6tC1 THR 182 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 1a6tC1 LYS 183 H 0.02 0.76 0.29 -0.55 8.42 8.94 1a6tC1 LYS 183 HA 0.11 0.05 0.16 -0.75 4.32 3.89 1a6tC1 LYS 183 HB2 0.03 0.11 -0.07 -0.04 1.87 1.90 1a6tC1 LYS 183 HB3 0.04 -0.03 0.14 -0.04 1.79 1.89 1a6tC1 LYS 183 HG2 0.07 -0.04 -0.16 -0.04 1.46 1.30 1a6tC1 LYS 183 HG3 0.10 -0.04 0.03 -0.04 1.46 1.52 1a6tC1 LYS 183 HD2 0.03 0.24 0.08 -0.04 1.69 2.01 1a6tC1 LYS 183 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1a6tC1 LYS 183 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1a6tC1 LYS 183 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1a6tC1 ASP 184 H 0.05 0.04 -0.39 -0.55 8.40 7.56 1a6tC1 ASP 184 HA 0.05 0.15 0.39 -0.75 4.63 4.46 1a6tC1 ASP 184 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 1a6tC1 ASP 184 HB3 0.02 0.06 -0.04 -0.04 2.70 2.69 1a6tC1 GLU 185 H 0.08 0.04 -0.07 -0.55 8.60 8.10 1a6tC1 GLU 185 HA 0.08 0.12 0.50 -0.75 4.29 4.24 1a6tC1 GLU 185 HB2 0.12 -0.10 0.15 -0.04 2.09 2.22 1a6tC1 GLU 185 HB3 0.15 0.07 0.02 -0.04 1.99 2.19 1a6tC1 GLU 185 HG2 0.06 0.08 0.04 -0.04 2.34 2.48 1a6tC1 GLU 185 HG3 0.05 -0.08 0.10 -0.04 2.34 2.36 1a6tC1 TYR 186 H 0.23 0.64 -0.16 -0.55 8.29 8.45 1a6tC1 TYR 186 HA 0.29 0.01 0.28 -0.75 4.56 4.39 1a6tC1 TYR 186 HB2 0.03 -0.06 -0.11 -0.04 3.06 2.87 1a6tC1 TYR 186 HB3 0.05 0.13 0.01 -0.04 2.98 3.13 1a6tC1 TYR 186 HD2 -0.06 0.01 -0.11 -0.04 7.15 6.96 1a6tC1 TYR 186 HE2 -0.20 -0.02 -0.09 -0.04 6.85 6.50 1a6tC1 GLU 187 H 0.11 0.47 -0.14 -0.55 8.60 8.50 1a6tC1 GLU 187 HA -0.20 0.12 0.55 -0.75 4.29 4.00 1a6tC1 GLU 187 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1a6tC1 GLU 187 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.05 1a6tC1 GLU 187 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1a6tC1 GLU 187 HG3 0.20 0.04 0.04 -0.04 2.34 2.58 1a6tC1 ARG 188 H -0.06 0.32 -0.74 -0.55 8.46 7.43 1a6tC1 ARG 188 HA -0.15 0.15 0.91 -0.75 4.34 4.50 1a6tC1 ARG 188 HB2 -0.23 -0.08 0.19 -0.04 1.90 1.75 1a6tC1 ARG 188 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.67 1a6tC1 ARG 188 HG2 -0.08 0.16 0.19 -0.04 1.67 1.90 1a6tC1 ARG 188 HG3 -0.53 0.05 -0.02 -0.04 1.67 1.13 1a6tC1 ARG 188 HD2 -0.12 -0.04 0.05 -0.04 3.22 3.07 1a6tC1 ARG 188 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.08 1a6tC1 HIS 189 H -0.12 0.43 -0.29 -0.55 8.41 7.88 1a6tC1 HIS 189 HA -0.13 0.06 0.50 -0.75 4.63 4.31 1a6tC1 HIS 189 HB2 -0.17 0.13 -0.05 -0.04 3.26 3.14 1a6tC1 HIS 189 HB3 -0.35 -0.21 0.06 -0.04 3.20 2.66 1a6tC1 HIS 189 HD2 -0.09 -0.08 0.08 -0.04 6.97 6.83 1a6tC1 HIS 189 HE1 -0.00 -0.10 -0.02 -0.04 7.75 7.59 1a6tC1 ASN 190 H -0.14 -0.01 0.16 -0.55 8.53 8.00 1a6tC1 ASN 190 HA -0.10 0.33 1.25 -0.75 4.76 5.49 1a6tC1 ASN 190 HB2 -0.07 0.03 -0.07 -0.04 2.88 2.74 1a6tC1 ASN 190 HB3 -0.09 -0.05 0.11 -0.04 2.79 2.72 1a6tC1 ASN 190 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 1a6tC1 ASN 190 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.57 1a6tC1 SER 191 H -0.24 0.01 0.25 -0.55 8.46 7.94 1a6tC1 SER 191 HA -0.24 0.47 1.35 -0.75 4.49 5.32 1a6tC1 SER 191 HB2 -0.12 0.09 -0.01 -0.04 3.95 3.87 1a6tC1 SER 191 HB3 -0.10 0.01 -0.01 -0.04 3.93 3.79 1a6tC1 TYR 192 H -0.43 0.58 0.37 -0.55 8.29 8.25 1a6tC1 TYR 192 HA -0.06 0.25 1.09 -0.75 4.56 5.08 1a6tC1 TYR 192 HB2 -0.80 -0.01 0.10 -0.04 3.06 2.30 1a6tC1 TYR 192 HB3 0.10 0.02 0.01 -0.04 2.98 3.07 1a6tC1 TYR 192 HD2 -0.25 0.03 -0.09 -0.04 7.15 6.79 1a6tC1 TYR 192 HE2 -0.08 0.04 -0.16 -0.04 6.85 6.61 1a6tC1 THR 193 H 0.17 0.54 0.36 -0.55 8.28 8.80 1a6tC1 THR 193 HA 0.01 0.32 1.13 -0.75 4.39 5.09 1a6tC1 THR 193 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1a6tC1 THR 193 HG23 -0.06 0.01 -0.27 -0.04 1.22 0.86 1a6tC1 CYS 194 H -0.15 0.66 0.27 -0.55 8.50 8.73 1a6tC1 CYS 194 HA -0.69 0.18 0.83 -0.75 4.58 4.15 1a6tC1 CYS 194 HB2 -0.80 -0.01 -0.15 -0.04 2.97 1.96 1a6tC1 CYS 194 HB3 -0.32 0.01 0.15 -0.04 2.97 2.77 1a6tC1 GLU 195 H -0.25 0.79 0.27 -0.55 8.60 8.86 1a6tC1 GLU 195 HA -0.13 0.33 1.01 -0.75 4.29 4.74 1a6tC1 GLU 195 HB2 -0.09 -0.00 0.09 -0.04 2.09 2.04 1a6tC1 GLU 195 HB3 -0.07 0.01 -0.17 -0.04 1.99 1.72 1a6tC1 GLU 195 HG2 -0.07 0.00 -0.16 -0.04 2.34 2.08 1a6tC1 GLU 195 HG3 -0.08 -0.04 -0.21 -0.04 2.34 1.97 1a6tC1 ALA 196 H -0.12 0.61 0.26 -0.55 8.40 8.60 1a6tC1 ALA 196 HA -0.13 0.53 1.14 -0.75 4.34 5.11 1a6tC1 ALA 196 HB3 -0.17 -0.02 0.02 -0.04 1.41 1.20 1a6tC1 THR 197 H -0.06 0.55 0.32 -0.55 8.28 8.54 1a6tC1 THR 197 HA -0.02 0.14 0.90 -0.75 4.39 4.65 1a6tC1 THR 197 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 1a6tC1 THR 197 HG23 -0.01 0.00 -0.17 -0.04 1.22 0.99 1a6tC1 HIS 198 H 0.05 0.36 0.13 -0.55 8.41 8.40 1a6tC1 HIS 198 HA -0.06 0.25 0.81 -0.75 4.63 4.88 1a6tC1 HIS 198 HB2 -0.14 0.01 -0.19 -0.04 3.26 2.91 1a6tC1 HIS 198 HB3 -0.05 -0.06 -0.01 -0.04 3.20 3.05 1a6tC1 HIS 198 HD2 -0.19 0.09 0.14 -0.04 6.97 6.97 1a6tC1 HIS 198 HE1 0.19 -0.11 0.05 -0.04 7.75 7.83 1a6tC1 LYS 199 H -0.56 0.29 0.15 -0.55 8.42 7.74 1a6tC1 LYS 199 HA -0.08 0.11 0.35 -0.75 4.32 3.94 1a6tC1 LYS 199 HB2 -0.08 0.01 0.10 -0.04 1.87 1.86 1a6tC1 LYS 199 HB3 -0.19 0.03 0.13 -0.04 1.79 1.72 1a6tC1 LYS 199 HG2 -0.41 0.05 0.07 -0.04 1.46 1.13 1a6tC1 LYS 199 HG3 -0.10 0.04 -0.40 -0.04 1.46 0.96 1a6tC1 LYS 199 HD2 -0.07 0.01 0.03 -0.04 1.69 1.61 1a6tC1 LYS 199 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1a6tC1 LYS 199 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 1a6tC1 LYS 199 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 1a6tC1 THR 200 H 0.10 0.04 -0.48 -0.55 8.28 7.39 1a6tC1 THR 200 HA 0.07 0.12 0.56 -0.75 4.39 4.38 1a6tC1 THR 200 HB 0.12 0.01 0.09 -0.04 4.32 4.50 1a6tC1 THR 200 HG23 0.20 -0.02 -0.24 -0.04 1.22 1.12 1a6tC1 SER 201 H 0.03 0.50 -0.45 -0.55 8.46 7.99 1a6tC1 SER 201 HA 0.02 0.02 0.44 -0.75 4.49 4.22 1a6tC1 SER 201 HB2 0.03 0.10 -0.16 -0.04 3.95 3.88 1a6tC1 SER 201 HB3 0.02 0.04 -0.05 -0.04 3.93 3.90 1a6tC1 THR 202 H 0.01 0.12 0.12 -0.55 8.28 7.98 1a6tC1 THR 202 HA -0.00 0.17 0.60 -0.75 4.39 4.40 1a6tC1 THR 202 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 1a6tC1 THR 202 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 1a6tC1 SER 203 H 0.00 0.05 -0.14 -0.55 8.46 7.82 1a6tC1 SER 203 HA -0.01 0.20 0.84 -0.75 4.49 4.76 1a6tC1 SER 203 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1a6tC1 SER 203 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 1a6tC1 PRO 204 HA -0.02 0.11 0.49 -0.51 4.44 4.51 1a6tC1 PRO 204 HB2 -0.04 -0.05 -0.16 -0.04 2.28 1.99 1a6tC1 PRO 204 HB3 -0.04 0.04 -0.19 -0.04 2.02 1.78 1a6tC1 PRO 204 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.94 1a6tC1 PRO 204 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 1a6tC1 PRO 204 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 1a6tC1 PRO 204 HD3 -0.01 0.18 0.19 -0.04 3.65 3.96 1a6tC1 ILE 205 H -0.05 0.65 0.33 -0.55 8.25 8.64 1a6tC1 ILE 205 HA -0.03 0.11 0.72 -0.75 4.18 4.22 1a6tC1 ILE 205 HB -0.08 -0.08 0.27 -0.04 1.89 1.96 1a6tC1 ILE 205 HG12 -0.02 0.02 0.04 -0.04 1.49 1.49 1a6tC1 ILE 205 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 1a6tC1 ILE 205 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 1a6tC1 ILE 205 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 1a6tC1 VAL 206 H -0.04 0.22 0.14 -0.55 8.24 8.02 1a6tC1 VAL 206 HA -0.08 0.26 1.02 -0.75 4.13 4.57 1a6tC1 VAL 206 HB -0.05 -0.03 -0.10 -0.04 2.12 1.90 1a6tC1 VAL 206 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 1a6tC1 VAL 206 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1a6tC1 LYS 207 H -0.09 0.43 0.23 -0.55 8.42 8.44 1a6tC1 LYS 207 HA -0.03 0.12 0.73 -0.75 4.32 4.39 1a6tC1 LYS 207 HB2 -0.07 0.04 -0.17 -0.04 1.87 1.63 1a6tC1 LYS 207 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.69 1a6tC1 LYS 207 HG2 -0.05 -0.10 -0.17 -0.04 1.46 1.10 1a6tC1 LYS 207 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 1a6tC1 LYS 207 HD2 -0.05 -0.02 -0.24 -0.04 1.69 1.34 1a6tC1 LYS 207 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.50 1a6tC1 LYS 207 HE2 -0.03 -0.02 0.07 -0.04 2.99 2.97 1a6tC1 LYS 207 HE3 -0.02 0.01 0.14 -0.04 2.99 3.07 1a6tC1 SER 208 H 0.03 0.25 0.19 -0.55 8.46 8.38 1a6tC1 SER 208 HA 0.07 0.23 0.91 -0.75 4.49 4.96 1a6tC1 SER 208 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 1a6tC1 SER 208 HB3 -0.02 0.02 0.03 -0.04 3.93 3.93 1a6tC1 PHE 209 H -0.09 0.53 0.36 -0.55 8.34 8.58 1a6tC1 PHE 209 HA 0.04 0.08 0.49 -0.75 4.62 4.48 1a6tC1 PHE 209 HB2 0.06 0.02 0.15 -0.04 3.15 3.34 1a6tC1 PHE 209 HB3 0.04 0.10 -0.12 -0.04 3.06 3.04 1a6tC1 PHE 209 HD2 0.13 0.05 -0.36 -0.04 7.28 7.06 1a6tC1 PHE 209 HE2 0.24 0.01 -0.21 -0.04 7.38 7.39 1a6tC1 PHE 209 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.19 1a6tC1 ASN 210 H 0.25 0.22 0.20 -0.55 8.53 8.66 1a6tC1 ASN 210 HA -0.00 0.30 0.96 -0.75 4.76 5.26 1a6tC1 ASN 210 HB2 0.08 -0.01 0.09 -0.04 2.88 3.00 1a6tC1 ASN 210 HB3 0.03 0.07 -0.03 -0.04 2.79 2.82 1a6tC1 ASN 210 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 1a6tC1 ASN 210 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1a6tC1 ARG 211 H 0.08 0.60 0.26 -0.55 8.46 8.85 1a6tC1 ARG 211 HA 0.31 0.06 0.17 -0.75 4.34 4.13 1a6tC1 ARG 211 HB2 0.06 0.10 0.17 -0.04 1.90 2.19 1a6tC1 ARG 211 HB3 0.00 0.01 0.19 -0.04 1.80 1.97 1a6tC1 ARG 211 HG2 0.03 -0.03 0.06 -0.04 1.67 1.68 1a6tC1 ARG 211 HG3 0.15 -0.05 0.01 -0.04 1.67 1.74 1a6tC1 ARG 211 HD2 -0.58 -0.10 -0.10 -0.04 3.22 2.39 1a6tC1 ARG 211 HD3 -0.75 0.01 -0.07 -0.04 3.22 2.38