============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 20 1.000 28.687 41.743 91.728 -99.200 -91.000 TYR 31 0.840 30.616 34.269 97.564 -99.200 -91.000 TRP 34 1.040 37.426 44.748 99.016 -99.200 -91.000 TRP6 34 1.020 38.873 46.298 97.982 -99.200 -91.000 PHE 58 1.000 40.918 64.797 101.057 -99.200 -91.000 PHE 74 1.000 29.541 46.461 80.253 -99.200 -91.000 HIS 92 0.900 27.511 63.601 102.948 -99.200 -91.000 PHE 108 1.000 46.801 76.619 107.617 -99.200 -91.000 TYR 112 0.840 36.954 67.417 101.288 -99.200 -91.000 TYR 124 0.840 37.273 46.047 83.011 -99.200 -91.000 TYR 126 0.840 37.346 40.692 77.769 -99.200 -91.000 HIS 137 0.900 36.470 31.228 86.859 -99.200 -91.000 PHE 138 1.000 34.334 37.075 80.527 -99.200 -91.000 PHE 145 1.000 36.994 57.594 87.778 -99.200 -91.000 TYR 190 0.840 33.523 54.878 89.952 -99.200 -91.000 HIS 195 0.900 38.123 43.856 95.413 -99.200 -91.000 PHE 209 1.000 30.164 36.916 84.633 -99.200 -91.000 PHE 210 1.000 28.699 37.059 77.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1zC1 LEU 5 HA 0.09 -0.05 0.19 -0.75 4.35 3.83 3a1zC1 LEU 5 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 3a1zC1 LEU 5 HB3 -0.11 -0.07 0.07 -0.04 1.64 1.49 3a1zC1 LEU 5 HG 0.18 0.00 -0.08 -0.04 1.64 1.70 3a1zC1 LEU 5 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3a1zC1 LEU 5 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.66 3a1zC1 LEU 6 H -0.13 0.17 0.10 -0.55 8.37 7.96 3a1zC1 LEU 6 HA -0.00 0.16 0.89 -0.75 4.35 4.64 3a1zC1 LEU 6 HB2 -0.31 -0.03 -0.03 -0.04 1.64 1.23 3a1zC1 LEU 6 HB3 -0.20 0.10 -0.10 -0.04 1.64 1.39 3a1zC1 LEU 6 HG -0.02 0.04 0.03 -0.04 1.64 1.65 3a1zC1 LEU 6 HD13 -0.57 0.00 -0.16 -0.04 0.93 0.17 3a1zC1 LEU 6 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 3a1zC1 LYS 7 H -0.04 0.09 0.14 -0.55 8.42 8.05 3a1zC1 LYS 7 HA -0.07 0.25 0.96 -0.75 4.32 4.71 3a1zC1 LYS 7 HB2 -0.03 0.05 0.05 -0.04 1.87 1.90 3a1zC1 LYS 7 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 3a1zC1 LYS 7 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 3a1zC1 LYS 7 HG3 -0.04 -0.01 -0.08 -0.04 1.46 1.29 3a1zC1 LYS 7 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.55 3a1zC1 LYS 7 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3a1zC1 LYS 7 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3a1zC1 LYS 7 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 3a1zC1 PRO 8 HA -0.11 0.29 0.33 -0.51 4.44 4.45 3a1zC1 PRO 8 HB2 -0.01 -0.14 -0.16 -0.04 2.28 1.92 3a1zC1 PRO 8 HB3 -0.06 0.13 -0.34 -0.04 2.02 1.71 3a1zC1 PRO 8 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.94 3a1zC1 PRO 8 HG3 -0.08 0.17 0.01 -0.04 2.03 2.09 3a1zC1 PRO 8 HD2 -0.04 0.01 0.19 -0.04 3.68 3.80 3a1zC1 PRO 8 HD3 -0.06 0.18 0.28 -0.04 3.65 4.01 3a1zC1 CYS 9 H -0.07 0.72 0.39 -0.55 8.50 9.00 3a1zC1 CYS 9 HA 0.02 0.21 0.99 -0.75 4.58 5.05 3a1zC1 CYS 9 HB2 0.04 0.05 -0.04 -0.04 2.97 2.97 3a1zC1 CYS 9 HB3 0.06 -0.06 0.08 -0.04 2.97 3.00 3a1zC1 LYS 10 H 0.07 0.16 0.18 -0.55 8.42 8.28 3a1zC1 LYS 10 HA 0.12 -0.01 0.82 -0.75 4.32 4.50 3a1zC1 LYS 10 HB2 0.04 -0.04 0.19 -0.04 1.87 2.03 3a1zC1 LYS 10 HB3 0.03 0.12 0.04 -0.04 1.79 1.94 3a1zC1 LYS 10 HG2 0.04 0.01 0.00 -0.04 1.46 1.47 3a1zC1 LYS 10 HG3 0.02 0.04 0.03 -0.04 1.46 1.52 3a1zC1 LYS 10 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 3a1zC1 LYS 10 HD3 0.06 -0.14 0.02 -0.04 1.68 1.59 3a1zC1 LYS 10 HE2 0.03 0.03 -0.11 -0.04 2.99 2.90 3a1zC1 LYS 10 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 3a1zC1 LEU 11 H 0.02 0.12 0.16 -0.55 8.37 8.12 3a1zC1 LEU 11 HA -0.13 0.05 0.37 -0.75 4.35 3.88 3a1zC1 LEU 11 HB2 -0.61 0.08 0.13 -0.04 1.64 1.20 3a1zC1 LEU 11 HB3 -0.18 -0.01 0.12 -0.04 1.64 1.53 3a1zC1 LEU 11 HG -0.33 -0.04 0.04 -0.04 1.64 1.27 3a1zC1 LEU 11 HD13 -0.28 0.02 -0.01 -0.04 0.93 0.61 3a1zC1 LEU 11 HD23 -0.08 0.02 -0.45 -0.04 0.89 0.35 3a1zC1 GLY 12 H 0.02 0.14 0.13 -0.55 8.43 8.17 3a1zC1 GLY 12 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 3a1zC1 GLY 12 HA3 0.00 0.18 0.78 -0.51 4.01 4.46 3a1zC1 ASP 13 H 0.06 0.84 -0.21 -0.55 8.40 8.54 3a1zC1 ASP 13 HA 0.02 0.05 0.54 -0.75 4.63 4.49 3a1zC1 ASP 13 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 3a1zC1 ASP 13 HB3 0.03 0.04 0.29 -0.04 2.70 3.02 3a1zC1 MET 14 H 0.03 0.36 0.43 -0.55 8.47 8.74 3a1zC1 MET 14 HA 0.00 0.04 0.26 -0.75 4.52 4.07 3a1zC1 MET 14 HB2 0.05 -0.06 0.25 -0.04 2.15 2.35 3a1zC1 MET 14 HB3 0.12 0.26 0.27 -0.04 2.03 2.63 3a1zC1 MET 14 HG2 0.06 0.19 0.24 -0.04 2.63 3.08 3a1zC1 MET 14 HG3 0.08 -0.04 0.24 -0.04 2.56 2.80 3a1zC1 MET 14 HE3 0.08 0.04 0.09 -0.04 2.10 2.26 3a1zC1 GLN 15 H 0.01 0.09 -0.06 -0.55 8.47 7.96 3a1zC1 GLN 15 HA 0.01 0.12 0.55 -0.75 4.36 4.28 3a1zC1 GLN 15 HB2 0.01 0.02 0.11 -0.04 2.15 2.26 3a1zC1 GLN 15 HB3 0.00 -0.03 0.09 -0.04 2.02 2.05 3a1zC1 GLN 15 HG2 0.01 0.03 0.01 -0.04 2.40 2.40 3a1zC1 GLN 15 HG3 0.00 0.02 -0.19 -0.04 2.39 2.19 3a1zC1 GLN 15 HE21 0.01 0.04 0.05 -0.04 6.97 7.04 3a1zC1 GLN 15 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 3a1zC1 CYS 16 H -0.03 0.06 -0.29 -0.55 8.50 7.70 3a1zC1 CYS 16 HA -0.04 0.09 0.50 -0.75 4.58 4.38 3a1zC1 CYS 16 HB2 -0.01 -0.08 0.13 -0.04 2.97 2.96 3a1zC1 CYS 16 HB3 -0.03 0.22 0.17 -0.04 2.97 3.29 3a1zC1 LEU 17 H -0.17 0.42 -0.06 -0.55 8.37 8.02 3a1zC1 LEU 17 HA -0.33 0.08 0.49 -0.75 4.35 3.83 3a1zC1 LEU 17 HB2 -0.58 0.09 0.13 -0.04 1.64 1.24 3a1zC1 LEU 17 HB3 -1.99 0.00 -0.05 -0.04 1.64 -0.44 3a1zC1 LEU 17 HG -0.51 0.03 -0.03 -0.04 1.64 1.09 3a1zC1 LEU 17 HD13 -0.13 0.03 -0.05 -0.04 0.93 0.74 3a1zC1 LEU 17 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 3a1zC1 SER 18 H -0.20 0.38 -0.16 -0.55 8.46 7.94 3a1zC1 SER 18 HA 0.05 0.01 0.34 -0.75 4.49 4.13 3a1zC1 SER 18 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 3a1zC1 SER 18 HB3 0.08 0.25 0.09 -0.04 3.93 4.31 3a1zC1 SER 19 H -0.05 0.37 -0.24 -0.55 8.46 8.00 3a1zC1 SER 19 HA 0.02 0.03 0.40 -0.75 4.49 4.19 3a1zC1 SER 19 HB2 -0.01 0.12 0.20 -0.04 3.95 4.22 3a1zC1 SER 19 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 3a1zC1 ALA 20 H -0.06 0.42 -0.27 -0.55 8.40 7.94 3a1zC1 ALA 20 HA 0.01 0.03 0.51 -0.75 4.34 4.13 3a1zC1 ALA 20 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 3a1zC1 THR 21 H -0.04 0.63 0.10 -0.55 8.28 8.43 3a1zC1 THR 21 HA 0.13 0.04 0.44 -0.75 4.39 4.24 3a1zC1 THR 21 HB 0.14 0.03 0.12 -0.04 4.32 4.57 3a1zC1 THR 21 HG23 0.21 -0.01 -0.11 -0.04 1.22 1.26 3a1zC1 GLU 22 H 0.08 0.62 -0.18 -0.55 8.60 8.58 3a1zC1 GLU 22 HA 0.10 -0.02 0.40 -0.75 4.29 4.02 3a1zC1 GLU 22 HB2 0.08 -0.00 0.21 -0.04 2.09 2.33 3a1zC1 GLU 22 HB3 0.05 0.12 0.20 -0.04 1.99 2.32 3a1zC1 GLU 22 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 3a1zC1 GLU 22 HG3 0.07 0.02 0.07 -0.04 2.34 2.45 3a1zC1 GLN 23 H 0.07 0.49 -0.11 -0.55 8.47 8.37 3a1zC1 GLN 23 HA 0.04 -0.02 0.32 -0.75 4.36 3.95 3a1zC1 GLN 23 HB2 0.06 0.06 0.23 -0.04 2.15 2.46 3a1zC1 GLN 23 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 3a1zC1 GLN 23 HG2 0.02 -0.07 0.07 -0.04 2.40 2.38 3a1zC1 GLN 23 HG3 0.03 0.04 0.14 -0.04 2.39 2.56 3a1zC1 GLN 23 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 3a1zC1 GLN 23 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3a1zC1 PHE 24 H 0.21 0.65 -0.13 -0.55 8.34 8.52 3a1zC1 PHE 24 HA 0.01 0.07 0.49 -0.75 4.62 4.44 3a1zC1 PHE 24 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 3a1zC1 PHE 24 HB3 0.03 0.11 0.20 -0.04 3.06 3.36 3a1zC1 PHE 24 HD2 0.02 0.08 -0.08 -0.04 7.28 7.25 3a1zC1 PHE 24 HE2 0.00 -0.05 -0.25 -0.04 7.38 7.05 3a1zC1 PHE 24 HZ -0.00 0.05 -0.05 -0.04 7.32 7.27 3a1zC1 LEU 25 H 0.13 0.57 -0.10 -0.55 8.37 8.42 3a1zC1 LEU 25 HA -0.29 0.01 0.41 -0.75 4.35 3.72 3a1zC1 LEU 25 HB2 0.06 0.10 0.08 -0.04 1.64 1.83 3a1zC1 LEU 25 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.50 3a1zC1 LEU 25 HG 0.24 0.38 0.08 -0.04 1.64 2.30 3a1zC1 LEU 25 HD13 0.16 -0.05 -0.13 -0.04 0.93 0.87 3a1zC1 LEU 25 HD23 0.14 -0.03 -0.07 -0.04 0.89 0.89 3a1zC1 GLU 26 H -0.01 0.54 -0.09 -0.55 8.60 8.50 3a1zC1 GLU 26 HA -0.02 0.02 0.50 -0.75 4.29 4.04 3a1zC1 GLU 26 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 3a1zC1 GLU 26 HB3 0.00 0.01 0.22 -0.04 1.99 2.18 3a1zC1 GLU 26 HG2 0.00 -0.09 0.01 -0.04 2.34 2.23 3a1zC1 GLU 26 HG3 0.00 0.12 0.13 -0.04 2.34 2.56 3a1zC1 LYS 27 H -0.04 0.64 0.01 -0.55 8.42 8.47 3a1zC1 LYS 27 HA -0.03 -0.05 0.29 -0.75 4.32 3.78 3a1zC1 LYS 27 HB2 -0.05 0.18 0.23 -0.04 1.87 2.19 3a1zC1 LYS 27 HB3 -0.03 -0.05 -0.09 -0.04 1.79 1.58 3a1zC1 LYS 27 HG2 0.00 -0.10 0.05 -0.04 1.46 1.37 3a1zC1 LYS 27 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 3a1zC1 LYS 27 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.58 3a1zC1 LYS 27 HD3 0.05 0.12 -0.01 -0.04 1.68 1.80 3a1zC1 LYS 27 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3a1zC1 LYS 27 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.87 3a1zC1 THR 28 H -0.27 0.65 -0.08 -0.55 8.28 8.03 3a1zC1 THR 28 HA -0.07 0.12 0.66 -0.75 4.39 4.34 3a1zC1 THR 28 HB -0.12 -0.15 0.13 -0.04 4.32 4.14 3a1zC1 THR 28 HG23 -0.07 0.00 -0.02 -0.04 1.22 1.09 3a1zC1 SER 29 H -0.07 0.44 -0.68 -0.55 8.46 7.60 3a1zC1 SER 29 HA -0.05 0.05 0.08 -0.75 4.49 3.82 3a1zC1 SER 29 HB2 -0.03 -0.21 0.10 -0.04 3.95 3.77 3a1zC1 SER 29 HB3 -0.05 0.42 0.26 -0.04 3.93 4.52 3a1zC1 LYS 30 H -0.02 0.12 -0.53 -0.55 8.42 7.44 3a1zC1 LYS 30 HA 0.00 0.09 0.88 -0.75 4.32 4.55 3a1zC1 LYS 30 HB2 -0.00 0.06 -0.00 -0.04 1.87 1.88 3a1zC1 LYS 30 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.86 3a1zC1 LYS 30 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.22 3a1zC1 LYS 30 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 3a1zC1 LYS 30 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 3a1zC1 LYS 30 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 3a1zC1 LYS 30 HE2 -0.01 0.05 0.15 -0.04 2.99 3.15 3a1zC1 LYS 30 HE3 -0.01 0.07 0.12 -0.04 2.99 3.13 3a1zC1 GLY 31 H 0.00 0.41 -0.14 -0.55 8.43 8.16 3a1zC1 GLY 31 HA2 0.07 0.11 -0.07 -0.51 4.01 3.62 3a1zC1 GLY 31 HA3 0.08 0.04 0.03 -0.51 4.01 3.65 3a1zC1 ILE 32 H 0.11 0.28 0.08 -0.55 8.25 8.18 3a1zC1 ILE 32 HA 0.02 0.21 0.83 -0.75 4.18 4.49 3a1zC1 ILE 32 HB 0.21 -0.01 0.15 -0.04 1.89 2.20 3a1zC1 ILE 32 HG12 0.05 0.02 -0.03 -0.04 1.49 1.50 3a1zC1 ILE 32 HG13 0.06 -0.00 -0.53 -0.04 1.21 0.70 3a1zC1 ILE 32 HG23 -0.15 -0.05 -0.04 -0.04 0.93 0.66 3a1zC1 ILE 32 HD13 0.17 0.01 -0.04 -0.04 0.88 0.99 3a1zC1 PRO 33 HA 0.10 0.08 0.37 -0.51 4.44 4.48 3a1zC1 PRO 33 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 3a1zC1 PRO 33 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 3a1zC1 PRO 33 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3a1zC1 PRO 33 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 3a1zC1 PRO 33 HD2 -0.00 0.13 0.14 -0.04 3.68 3.90 3a1zC1 PRO 33 HD3 0.04 0.27 -0.31 -0.04 3.65 3.61 3a1zC1 GLN 34 H -0.12 0.12 -0.27 -0.55 8.47 7.66 3a1zC1 GLN 34 HA -0.04 0.09 0.33 -0.75 4.36 3.99 3a1zC1 GLN 34 HB2 -0.27 0.05 0.05 -0.04 2.15 1.93 3a1zC1 GLN 34 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.93 3a1zC1 GLN 34 HG2 -0.16 -0.03 0.04 -0.04 2.40 2.21 3a1zC1 GLN 34 HG3 -0.41 -0.01 -0.06 -0.04 2.39 1.87 3a1zC1 GLN 34 HE21 -0.13 0.00 -0.01 -0.04 6.97 6.79 3a1zC1 GLN 34 HE22 -0.16 0.00 -0.00 -0.04 7.69 7.49 3a1zC1 TYR 35 H 0.02 0.43 -0.46 -0.55 8.29 7.73 3a1zC1 TYR 35 HA 0.04 0.22 0.92 -0.75 4.56 4.99 3a1zC1 TYR 35 HB2 0.07 0.00 -0.01 -0.04 3.06 3.08 3a1zC1 TYR 35 HB3 0.06 0.04 0.07 -0.04 2.98 3.11 3a1zC1 TYR 35 HD2 0.05 0.07 -0.03 -0.04 7.15 7.20 3a1zC1 TYR 35 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 3a1zC1 ASP 36 H 0.15 0.45 -0.12 -0.55 8.40 8.33 3a1zC1 ASP 36 HA 0.26 -0.01 0.26 -0.75 4.63 4.38 3a1zC1 ASP 36 HB2 0.15 -0.03 -0.08 -0.04 2.71 2.71 3a1zC1 ASP 36 HB3 0.09 0.18 0.04 -0.04 2.70 2.96 3a1zC1 ILE 37 H 0.20 0.31 -0.21 -0.55 8.25 8.00 3a1zC1 ILE 37 HA 0.10 0.22 0.81 -0.75 4.18 4.56 3a1zC1 ILE 37 HB 0.17 -0.20 0.13 -0.04 1.89 1.95 3a1zC1 ILE 37 HG12 0.24 0.04 0.04 -0.04 1.49 1.77 3a1zC1 ILE 37 HG13 0.18 0.20 -0.30 -0.04 1.21 1.25 3a1zC1 ILE 37 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 3a1zC1 ILE 37 HD13 0.28 -0.02 -0.05 -0.04 0.88 1.05 3a1zC1 TRP 38 H 0.18 0.16 -0.04 -0.55 7.97 7.72 3a1zC1 TRP 38 HA 0.01 0.10 0.27 -0.75 4.62 4.25 3a1zC1 TRP 38 HB2 -0.02 -0.01 -0.11 -0.04 3.23 3.05 3a1zC1 TRP 38 HB3 -0.06 0.14 -0.07 -0.04 3.23 3.20 3a1zC1 TRP 38 HD1 0.01 -0.03 -0.33 -0.04 7.22 6.83 3a1zC1 TRP 38 HE1 -0.11 -0.02 -0.07 -0.04 10.20 9.96 3a1zC1 TRP 38 HE3 -0.15 0.01 -0.03 -0.04 7.59 7.37 3a1zC1 TRP 38 HZ2 -0.26 -0.02 -0.02 -0.04 7.44 7.09 3a1zC1 TRP 38 HZ3 -0.14 -0.04 -0.10 -0.04 7.13 6.81 3a1zC1 TRP 38 HH2 -0.17 -0.03 -0.03 -0.04 7.19 6.92 3a1zC1 PRO 39 HA 0.05 0.08 0.12 -0.51 4.44 4.18 3a1zC1 PRO 39 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.30 3a1zC1 PRO 39 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3a1zC1 PRO 39 HG2 -0.03 -0.05 0.09 -0.04 2.03 2.00 3a1zC1 PRO 39 HG3 0.02 0.23 0.06 -0.04 2.03 2.29 3a1zC1 PRO 39 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 3a1zC1 PRO 39 HD3 0.13 0.15 0.14 -0.04 3.65 4.02 3a1zC1 ILE 40 H 0.03 0.57 0.18 -0.55 8.25 8.47 3a1zC1 ILE 40 HA 0.03 0.14 0.83 -0.75 4.18 4.44 3a1zC1 ILE 40 HB -0.01 -0.12 0.09 -0.04 1.89 1.81 3a1zC1 ILE 40 HG12 -0.00 0.12 0.05 -0.04 1.49 1.61 3a1zC1 ILE 40 HG13 -0.01 -0.13 -0.25 -0.04 1.21 0.77 3a1zC1 ILE 40 HG23 0.10 0.05 -0.30 -0.04 0.93 0.74 3a1zC1 ILE 40 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 3a1zC1 ASP 41 H 0.00 0.42 -0.08 -0.55 8.40 8.19 3a1zC1 ASP 41 HA -0.01 -0.01 0.59 -0.75 4.63 4.44 3a1zC1 ASP 41 HB2 -0.01 0.05 -0.23 -0.04 2.71 2.47 3a1zC1 ASP 41 HB3 -0.01 0.14 0.15 -0.04 2.70 2.93 3a1zC1 PRO 42 HA -0.01 0.13 0.42 -0.51 4.44 4.48 3a1zC1 PRO 42 HB2 -0.01 0.03 -0.16 -0.04 2.28 2.10 3a1zC1 PRO 42 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.95 3a1zC1 PRO 42 HG2 -0.02 0.04 0.06 -0.04 2.03 2.08 3a1zC1 PRO 42 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3a1zC1 PRO 42 HD2 -0.01 0.15 0.40 -0.04 3.68 4.19 3a1zC1 PRO 42 HD3 -0.01 0.05 0.18 -0.04 3.65 3.83 3a1zC1 LEU 43 H -0.02 0.62 0.19 -0.55 8.37 8.61 3a1zC1 LEU 43 HA -0.03 0.27 0.66 -0.75 4.35 4.50 3a1zC1 LEU 43 HB2 -0.02 0.08 0.02 -0.04 1.64 1.67 3a1zC1 LEU 43 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.63 3a1zC1 LEU 43 HG -0.05 -0.04 -0.49 -0.04 1.64 1.01 3a1zC1 LEU 43 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 3a1zC1 LEU 43 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3a1zC1 VAL 44 H -0.08 0.25 0.14 -0.55 8.24 8.00 3a1zC1 VAL 44 HA -0.05 0.32 1.06 -0.75 4.13 4.70 3a1zC1 VAL 44 HB -0.10 -0.00 0.11 -0.04 2.12 2.09 3a1zC1 VAL 44 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 3a1zC1 VAL 44 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.73 3a1zC1 VAL 45 H -0.06 0.78 0.15 -0.55 8.24 8.57 3a1zC1 VAL 45 HA -0.08 0.14 0.82 -0.75 4.13 4.26 3a1zC1 VAL 45 HB -0.06 -0.08 0.05 -0.04 2.12 1.99 3a1zC1 VAL 45 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 3a1zC1 VAL 45 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 3a1zC1 THR 46 H -0.07 0.20 0.12 -0.55 8.28 7.99 3a1zC1 THR 46 HA -0.03 0.00 0.35 -0.75 4.39 3.95 3a1zC1 THR 46 HB -0.04 -0.00 0.09 -0.04 4.32 4.34 3a1zC1 THR 46 HG23 -0.07 0.03 0.01 -0.04 1.22 1.14 3a1zC1 SER 47 H -0.02 0.19 0.06 -0.55 8.46 8.15 3a1zC1 SER 47 HA 0.03 0.20 0.24 -0.75 4.49 4.21 3a1zC1 SER 47 HB2 0.02 0.07 0.19 -0.04 3.95 4.18 3a1zC1 SER 47 HB3 0.00 0.08 0.06 -0.04 3.93 4.03 3a1zC1 LEU 48 H 0.08 0.67 0.32 -0.55 8.37 8.89 3a1zC1 LEU 48 HA 0.04 0.11 0.73 -0.75 4.35 4.48 3a1zC1 LEU 48 HB2 0.02 0.04 -0.33 -0.04 1.64 1.33 3a1zC1 LEU 48 HB3 0.11 -0.06 -0.08 -0.04 1.64 1.57 3a1zC1 LEU 48 HG 0.08 0.06 -0.11 -0.04 1.64 1.63 3a1zC1 LEU 48 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3a1zC1 LEU 48 HD23 0.01 -0.03 -0.25 -0.04 0.89 0.58 3a1zC1 ASP 49 H 0.05 0.25 0.21 -0.55 8.40 8.35 3a1zC1 ASP 49 HA 0.02 0.34 1.24 -0.75 4.63 5.48 3a1zC1 ASP 49 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 3a1zC1 ASP 49 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 3a1zC1 VAL 50 H -0.01 0.72 0.35 -0.55 8.24 8.75 3a1zC1 VAL 50 HA 0.04 0.19 1.04 -0.75 4.13 4.64 3a1zC1 VAL 50 HB 0.03 -0.11 0.06 -0.04 2.12 2.06 3a1zC1 VAL 50 HG13 0.06 0.05 -0.24 -0.04 0.97 0.80 3a1zC1 VAL 50 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 3a1zC1 ILE 51 H 0.02 0.15 0.13 -0.55 8.25 8.00 3a1zC1 ILE 51 HA 0.00 0.19 0.76 -0.75 4.18 4.37 3a1zC1 ILE 51 HB 0.02 -0.03 -0.06 -0.04 1.89 1.77 3a1zC1 ILE 51 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 3a1zC1 ILE 51 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 3a1zC1 ILE 51 HG23 0.01 0.06 0.00 -0.04 0.93 0.96 3a1zC1 ILE 51 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 3a1zC1 ALA 52 H 0.00 0.62 0.28 -0.55 8.40 8.76 3a1zC1 ALA 52 HA 0.01 0.10 0.61 -0.75 4.34 4.31 3a1zC1 ALA 52 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3a1zC1 PRO 53 HA 0.02 0.09 0.26 -0.51 4.44 4.30 3a1zC1 PRO 53 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 3a1zC1 PRO 53 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3a1zC1 PRO 53 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 3a1zC1 PRO 53 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 3a1zC1 PRO 53 HD2 0.02 0.00 0.06 -0.04 3.68 3.72 3a1zC1 PRO 53 HD3 0.02 0.23 0.32 -0.04 3.65 4.19 3a1zC1 SER 54 H 0.01 0.06 -0.47 -0.55 8.46 7.51 3a1zC1 SER 54 HA 0.01 0.18 0.51 -0.75 4.49 4.44 3a1zC1 SER 54 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3a1zC1 SER 54 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 3a1zC1 ASP 55 H 0.01 0.50 -0.50 -0.55 8.40 7.86 3a1zC1 ASP 55 HA 0.01 0.05 0.52 -0.75 4.63 4.46 3a1zC1 ASP 55 HB2 0.01 0.22 -0.18 -0.04 2.71 2.72 3a1zC1 ASP 55 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 3a1zC1 ALA 56 H 0.01 0.21 0.08 -0.55 8.40 8.15 3a1zC1 ALA 56 HA 0.01 0.15 0.35 -0.75 4.34 4.08 3a1zC1 ALA 56 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3a1zC1 GLY 57 H 0.00 0.02 -0.52 -0.55 8.43 7.40 3a1zC1 GLY 57 HA2 0.00 0.16 0.72 -0.51 4.01 4.38 3a1zC1 GLY 57 HA3 0.00 -0.03 0.30 -0.51 4.01 3.78 3a1zC1 ILE 58 H 0.00 0.53 -0.11 -0.55 8.25 8.13 3a1zC1 ILE 58 HA 0.00 0.28 1.11 -0.75 4.18 4.82 3a1zC1 ILE 58 HB 0.01 0.02 0.17 -0.04 1.89 2.05 3a1zC1 ILE 58 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 3a1zC1 ILE 58 HG13 0.01 -0.13 -0.38 -0.04 1.21 0.67 3a1zC1 ILE 58 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 3a1zC1 ILE 58 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 3a1zC1 VAL 59 H -0.01 0.56 0.32 -0.55 8.24 8.55 3a1zC1 VAL 59 HA -0.02 0.29 1.11 -0.75 4.13 4.75 3a1zC1 VAL 59 HB -0.03 -0.05 0.04 -0.04 2.12 2.04 3a1zC1 VAL 59 HG13 -0.03 -0.00 -0.25 -0.04 0.97 0.65 3a1zC1 VAL 59 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 3a1zC1 ILE 60 H -0.06 0.80 0.32 -0.55 8.25 8.76 3a1zC1 ILE 60 HA -0.19 0.27 1.14 -0.75 4.18 4.65 3a1zC1 ILE 60 HB -0.16 -0.00 0.16 -0.04 1.89 1.85 3a1zC1 ILE 60 HG12 -0.13 -0.00 -0.10 -0.04 1.49 1.22 3a1zC1 ILE 60 HG13 -0.19 -0.01 -0.06 -0.04 1.21 0.90 3a1zC1 ILE 60 HG23 -0.95 -0.01 -0.27 -0.04 0.93 -0.34 3a1zC1 ILE 60 HD13 -0.05 0.01 -0.35 -0.04 0.88 0.44 3a1zC1 ARG 61 H -0.22 0.55 0.32 -0.55 8.46 8.56 3a1zC1 ARG 61 HA -0.08 0.22 1.13 -0.75 4.34 4.86 3a1zC1 ARG 61 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.82 3a1zC1 ARG 61 HB3 -0.04 0.04 0.03 -0.04 1.80 1.79 3a1zC1 ARG 61 HG2 -0.07 -0.08 -0.36 -0.04 1.67 1.12 3a1zC1 ARG 61 HG3 -0.07 0.05 0.02 -0.04 1.67 1.63 3a1zC1 ARG 61 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 3a1zC1 ARG 61 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.09 3a1zC1 PHE 62 H 0.10 1.00 0.44 -0.55 8.34 9.33 3a1zC1 PHE 62 HA -0.06 0.28 1.07 -0.75 4.62 5.15 3a1zC1 PHE 62 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.08 3a1zC1 PHE 62 HB3 -0.07 0.01 -0.07 -0.04 3.06 2.89 3a1zC1 PHE 62 HD2 -0.14 0.09 -0.18 -0.04 7.28 7.01 3a1zC1 PHE 62 HE2 -0.82 -0.02 -0.17 -0.04 7.38 6.33 3a1zC1 PHE 62 HZ -0.75 -0.02 -0.16 -0.04 7.32 6.34 3a1zC1 LYS 63 H 0.13 0.66 0.28 -0.55 8.42 8.93 3a1zC1 LYS 63 HA 0.05 0.30 0.92 -0.75 4.32 4.82 3a1zC1 LYS 63 HB2 0.03 -0.07 0.02 -0.04 1.87 1.80 3a1zC1 LYS 63 HB3 0.02 0.01 0.03 -0.04 1.79 1.80 3a1zC1 LYS 63 HG2 0.01 0.14 0.15 -0.04 1.46 1.72 3a1zC1 LYS 63 HG3 0.01 -0.05 -0.41 -0.04 1.46 0.96 3a1zC1 LYS 63 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.52 3a1zC1 LYS 63 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 3a1zC1 LYS 63 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3a1zC1 LYS 63 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3a1zC1 ASN 64 H 0.01 0.47 0.32 -0.55 8.53 8.78 3a1zC1 ASN 64 HA -0.01 0.05 0.34 -0.75 4.76 4.38 3a1zC1 ASN 64 HB2 0.02 -0.01 0.27 -0.04 2.88 3.13 3a1zC1 ASN 64 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 3a1zC1 ASN 64 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 3a1zC1 ASN 64 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.59 3a1zC1 LEU 65 H 0.00 0.27 -0.17 -0.55 8.37 7.92 3a1zC1 LEU 65 HA -0.00 0.15 0.68 -0.75 4.35 4.42 3a1zC1 LEU 65 HB2 -0.06 0.03 0.06 -0.04 1.64 1.64 3a1zC1 LEU 65 HB3 -0.09 -0.01 -0.13 -0.04 1.64 1.37 3a1zC1 LEU 65 HG -0.01 -0.04 -0.20 -0.04 1.64 1.35 3a1zC1 LEU 65 HD13 -0.35 -0.01 -0.15 -0.04 0.93 0.38 3a1zC1 LEU 65 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.48 3a1zC1 ASN 66 H -0.02 0.45 0.39 -0.55 8.53 8.81 3a1zC1 ASN 66 HA -0.02 0.18 0.83 -0.75 4.76 4.99 3a1zC1 ASN 66 HB2 0.00 0.15 0.09 -0.04 2.88 3.08 3a1zC1 ASN 66 HB3 0.01 -0.11 0.22 -0.04 2.79 2.87 3a1zC1 ASN 66 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 3a1zC1 ASN 66 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.69 3a1zC1 ILE 67 H -0.03 0.58 0.26 -0.55 8.25 8.51 3a1zC1 ILE 67 HA -0.01 0.44 1.34 -0.75 4.18 5.20 3a1zC1 ILE 67 HB -0.05 -0.00 0.12 -0.04 1.89 1.92 3a1zC1 ILE 67 HG12 -0.07 -0.02 -0.21 -0.04 1.49 1.15 3a1zC1 ILE 67 HG13 -0.05 -0.18 -0.78 -0.04 1.21 0.16 3a1zC1 ILE 67 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 3a1zC1 ILE 67 HD13 -0.08 0.02 -0.20 -0.04 0.88 0.58 3a1zC1 THR 68 H 0.05 0.68 0.49 -0.55 8.28 8.95 3a1zC1 THR 68 HA 0.00 0.13 1.19 -0.75 4.39 4.96 3a1zC1 THR 68 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 3a1zC1 THR 68 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 3a1zC1 GLY 69 H 0.00 0.12 0.26 -0.55 8.43 8.27 3a1zC1 GLY 69 HA2 0.01 -0.00 0.42 -0.51 4.01 3.93 3a1zC1 GLY 69 HA3 0.02 0.59 1.02 -0.51 4.01 5.12 3a1zC1 LEU 70 H -0.02 0.18 0.00 -0.55 8.37 7.99 3a1zC1 LEU 70 HA -0.01 0.04 0.34 -0.75 4.35 3.96 3a1zC1 LEU 70 HB2 -0.04 0.31 0.19 -0.04 1.64 2.06 3a1zC1 LEU 70 HB3 -0.06 0.03 -0.00 -0.04 1.64 1.57 3a1zC1 LEU 70 HG -0.09 -0.07 -0.08 -0.04 1.64 1.35 3a1zC1 LEU 70 HD13 -0.17 0.03 0.02 -0.04 0.93 0.77 3a1zC1 LEU 70 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.53 3a1zC1 LYS 71 H -0.01 -0.05 -0.22 -0.55 8.42 7.59 3a1zC1 LYS 71 HA -0.00 0.18 0.32 -0.75 4.32 4.06 3a1zC1 LYS 71 HB2 -0.01 0.16 0.15 -0.04 1.87 2.14 3a1zC1 LYS 71 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 3a1zC1 LYS 71 HG2 -0.00 -0.14 -0.06 -0.04 1.46 1.22 3a1zC1 LYS 71 HG3 0.00 0.06 -0.35 -0.04 1.46 1.13 3a1zC1 LYS 71 HD2 -0.01 0.11 0.02 -0.04 1.69 1.78 3a1zC1 LYS 71 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3a1zC1 LYS 71 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 3a1zC1 LYS 71 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3a1zC1 ASN 72 H 0.01 0.21 -0.33 -0.55 8.53 7.88 3a1zC1 ASN 72 HA 0.02 0.25 1.03 -0.75 4.76 5.30 3a1zC1 ASN 72 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 3a1zC1 ASN 72 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 3a1zC1 ASN 72 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3a1zC1 ASN 72 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 3a1zC1 GLN 73 H 0.04 0.54 -0.18 -0.55 8.47 8.33 3a1zC1 GLN 73 HA 0.07 -0.01 0.47 -0.75 4.36 4.12 3a1zC1 GLN 73 HB2 0.14 -0.08 0.08 -0.04 2.15 2.24 3a1zC1 GLN 73 HB3 0.08 -0.11 0.15 -0.04 2.02 2.11 3a1zC1 GLN 73 HG2 0.05 0.63 0.17 -0.04 2.40 3.21 3a1zC1 GLN 73 HG3 0.09 -0.09 -0.17 -0.04 2.39 2.17 3a1zC1 GLN 73 HE21 0.13 -0.08 -0.09 -0.04 6.97 6.89 3a1zC1 GLN 73 HE22 0.07 0.08 -0.09 -0.04 7.69 7.71 3a1zC1 GLN 74 H 0.08 0.57 0.39 -0.55 8.47 8.97 3a1zC1 GLN 74 HA 0.06 0.23 1.04 -0.75 4.36 4.93 3a1zC1 GLN 74 HB2 0.05 -0.06 0.16 -0.04 2.15 2.26 3a1zC1 GLN 74 HB3 0.05 -0.04 -0.07 -0.04 2.02 1.92 3a1zC1 GLN 74 HG2 0.04 0.05 -0.10 -0.04 2.40 2.36 3a1zC1 GLN 74 HG3 0.04 -0.07 -0.03 -0.04 2.39 2.28 3a1zC1 GLN 74 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.88 3a1zC1 GLN 74 HE22 0.04 0.25 -0.13 -0.04 7.69 7.81 3a1zC1 ILE 75 H 0.08 0.23 0.05 -0.55 8.25 8.06 3a1zC1 ILE 75 HA 0.10 0.14 0.78 -0.75 4.18 4.44 3a1zC1 ILE 75 HB 0.12 0.06 0.25 -0.04 1.89 2.27 3a1zC1 ILE 75 HG12 0.12 0.04 -0.05 -0.04 1.49 1.56 3a1zC1 ILE 75 HG13 0.16 -0.01 -0.08 -0.04 1.21 1.24 3a1zC1 ILE 75 HG23 0.21 -0.03 -0.00 -0.04 0.93 1.06 3a1zC1 ILE 75 HD13 0.16 0.00 -0.17 -0.04 0.88 0.83 3a1zC1 SER 76 H 0.06 0.58 0.27 -0.55 8.46 8.82 3a1zC1 SER 76 HA 0.05 0.08 0.24 -0.75 4.49 4.11 3a1zC1 SER 76 HB2 0.03 -0.06 0.11 -0.04 3.95 3.99 3a1zC1 SER 76 HB3 0.04 -0.03 -0.10 -0.04 3.93 3.80 3a1zC1 ASP 77 H 0.09 0.34 -0.17 -0.55 8.40 8.12 3a1zC1 ASP 77 HA 0.07 -0.01 0.27 -0.75 4.63 4.21 3a1zC1 ASP 77 HB2 0.03 0.03 0.24 -0.04 2.71 2.96 3a1zC1 ASP 77 HB3 0.02 0.11 0.34 -0.04 2.70 3.13 3a1zC1 PHE 78 H 0.13 0.17 0.09 -0.55 8.34 8.18 3a1zC1 PHE 78 HA -0.03 0.21 0.87 -0.75 4.62 4.92 3a1zC1 PHE 78 HB2 -0.00 0.02 -0.26 -0.04 3.15 2.87 3a1zC1 PHE 78 HB3 -0.01 0.09 0.17 -0.04 3.06 3.27 3a1zC1 PHE 78 HD2 -0.01 -0.04 -0.31 -0.04 7.28 6.88 3a1zC1 PHE 78 HE2 -0.05 -0.01 -0.14 -0.04 7.38 7.15 3a1zC1 PHE 78 HZ -0.12 0.04 -0.11 -0.04 7.32 7.09 3a1zC1 GLN 79 H -0.28 0.65 0.31 -0.55 8.47 8.61 3a1zC1 GLN 79 HA 0.10 0.15 1.09 -0.75 4.36 4.94 3a1zC1 GLN 79 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.13 3a1zC1 GLN 79 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 3a1zC1 GLN 79 HG2 0.01 0.04 -0.09 -0.04 2.40 2.32 3a1zC1 GLN 79 HG3 0.00 -0.17 -0.47 -0.04 2.39 1.71 3a1zC1 GLN 79 HE21 -0.04 0.04 -0.08 -0.04 6.97 6.84 3a1zC1 GLN 79 HE22 -0.02 -0.06 -0.14 -0.04 7.69 7.43 3a1zC1 MET 80 H 0.10 0.19 0.17 -0.55 8.47 8.39 3a1zC1 MET 80 HA -0.01 0.34 1.07 -0.75 4.52 5.16 3a1zC1 MET 80 HB2 0.29 -0.00 -0.04 -0.04 2.15 2.35 3a1zC1 MET 80 HB3 0.13 -0.09 0.14 -0.04 2.03 2.17 3a1zC1 MET 80 HG2 0.14 -0.04 -0.30 -0.04 2.63 2.39 3a1zC1 MET 80 HG3 0.03 0.12 -0.07 -0.04 2.56 2.60 3a1zC1 MET 80 HE3 0.20 -0.01 -0.08 -0.04 2.10 2.18 3a1zC1 ASP 81 H 0.02 0.56 0.21 -0.55 8.40 8.64 3a1zC1 ASP 81 HA 0.03 0.12 0.89 -0.75 4.63 4.91 3a1zC1 ASP 81 HB2 -0.01 0.08 0.03 -0.04 2.71 2.76 3a1zC1 ASP 81 HB3 -0.02 0.06 0.18 -0.04 2.70 2.88 3a1zC1 THR 82 H 0.05 0.24 0.18 -0.55 8.28 8.20 3a1zC1 THR 82 HA 0.17 0.19 0.56 -0.75 4.39 4.56 3a1zC1 THR 82 HB 0.09 0.07 0.13 -0.04 4.32 4.56 3a1zC1 THR 82 HG23 0.16 0.02 -0.09 -0.04 1.22 1.27 3a1zC1 LYS 83 H 0.01 -0.06 -0.18 -0.55 8.42 7.63 3a1zC1 LYS 83 HA -0.01 0.24 0.83 -0.75 4.32 4.63 3a1zC1 LYS 83 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 3a1zC1 LYS 83 HB3 -0.01 -0.12 0.12 -0.04 1.79 1.74 3a1zC1 LYS 83 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 3a1zC1 LYS 83 HG3 -0.02 0.04 -0.20 -0.04 1.46 1.24 3a1zC1 LYS 83 HD2 -0.01 0.07 0.11 -0.04 1.69 1.82 3a1zC1 LYS 83 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.65 3a1zC1 LYS 83 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 3a1zC1 LYS 83 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 3a1zC1 ALA 84 H -0.03 -0.02 0.01 -0.55 8.40 7.81 3a1zC1 ALA 84 HA -0.06 0.12 0.54 -0.75 4.34 4.19 3a1zC1 ALA 84 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.34 3a1zC1 LYS 85 H -0.07 0.05 -0.26 -0.55 8.42 7.59 3a1zC1 LYS 85 HA -0.32 -0.01 0.37 -0.75 4.32 3.61 3a1zC1 LYS 85 HB2 -0.32 0.37 0.42 -0.04 1.87 2.29 3a1zC1 LYS 85 HB3 -1.05 0.05 0.28 -0.04 1.79 1.03 3a1zC1 LYS 85 HG2 -0.13 -0.08 -0.03 -0.04 1.46 1.19 3a1zC1 LYS 85 HG3 -0.10 -0.02 -0.46 -0.04 1.46 0.84 3a1zC1 LYS 85 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.56 3a1zC1 LYS 85 HD3 -0.12 0.07 -0.06 -0.04 1.68 1.54 3a1zC1 LYS 85 HE2 -0.10 0.07 0.15 -0.04 2.99 3.07 3a1zC1 LYS 85 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 3a1zC1 THR 86 H -0.03 0.33 0.30 -0.55 8.28 8.33 3a1zC1 THR 86 HA -0.08 0.33 1.06 -0.75 4.39 4.95 3a1zC1 THR 86 HB -0.11 0.09 0.05 -0.04 4.32 4.31 3a1zC1 THR 86 HG23 -0.09 -0.01 -0.32 -0.04 1.22 0.76 3a1zC1 VAL 87 H -0.31 0.65 0.39 -0.55 8.24 8.42 3a1zC1 VAL 87 HA -0.28 0.18 0.97 -0.75 4.13 4.24 3a1zC1 VAL 87 HB -1.35 0.02 0.02 -0.04 2.12 0.77 3a1zC1 VAL 87 HG13 -0.70 -0.01 -0.20 -0.04 0.97 0.02 3a1zC1 VAL 87 HG23 -0.12 -0.01 -0.26 -0.04 0.95 0.51 3a1zC1 LEU 88 H -0.37 0.58 0.40 -0.55 8.37 8.43 3a1zC1 LEU 88 HA -0.24 0.33 0.81 -0.75 4.35 4.49 3a1zC1 LEU 88 HB2 -0.15 0.00 0.06 -0.04 1.64 1.51 3a1zC1 LEU 88 HB3 -0.17 -0.07 0.14 -0.04 1.64 1.51 3a1zC1 LEU 88 HG -0.13 -0.01 -0.13 -0.04 1.64 1.33 3a1zC1 LEU 88 HD13 -0.11 0.05 -0.00 -0.04 0.93 0.83 3a1zC1 LEU 88 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 3a1zC1 LEU 89 H -0.18 0.50 0.30 -0.55 8.37 8.45 3a1zC1 LEU 89 HA -0.17 0.07 0.41 -0.75 4.35 3.90 3a1zC1 LEU 89 HB2 -0.09 0.14 0.22 -0.04 1.64 1.87 3a1zC1 LEU 89 HB3 -0.59 0.02 -0.07 -0.04 1.64 0.97 3a1zC1 LEU 89 HG -0.08 -0.06 0.03 -0.04 1.64 1.48 3a1zC1 LEU 89 HD13 0.04 0.01 -0.41 -0.04 0.93 0.52 3a1zC1 LEU 89 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 3a1zC1 LYS 90 H -0.03 0.36 0.10 -0.55 8.42 8.30 3a1zC1 LYS 90 HA -0.07 0.19 1.05 -0.75 4.32 4.74 3a1zC1 LYS 90 HB2 -0.01 0.09 -0.05 -0.04 1.87 1.86 3a1zC1 LYS 90 HB3 -0.04 0.05 0.11 -0.04 1.79 1.87 3a1zC1 LYS 90 HG2 -0.04 -0.10 -0.09 -0.04 1.46 1.19 3a1zC1 LYS 90 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 3a1zC1 LYS 90 HD2 -0.08 0.02 -0.16 -0.04 1.69 1.43 3a1zC1 LYS 90 HD3 -0.07 -0.05 -0.15 -0.04 1.68 1.37 3a1zC1 LYS 90 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.79 3a1zC1 LYS 90 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3a1zC1 THR 91 H -0.03 0.64 0.48 -0.55 8.28 8.82 3a1zC1 THR 91 HA 0.06 0.30 0.99 -0.75 4.39 4.98 3a1zC1 THR 91 HB 0.15 0.00 -0.03 -0.04 4.32 4.41 3a1zC1 THR 91 HG23 -0.05 0.01 -0.29 -0.04 1.22 0.85 3a1zC1 LYS 92 H 0.12 0.30 0.29 -0.55 8.42 8.57 3a1zC1 LYS 92 HA 0.09 0.39 0.89 -0.75 4.32 4.95 3a1zC1 LYS 92 HB2 0.05 0.05 -0.17 -0.04 1.87 1.76 3a1zC1 LYS 92 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 3a1zC1 LYS 92 HG2 0.05 -0.03 -0.16 -0.04 1.46 1.29 3a1zC1 LYS 92 HG3 0.05 0.03 -0.03 -0.04 1.46 1.46 3a1zC1 LYS 92 HD2 0.03 0.01 -0.04 -0.04 1.69 1.64 3a1zC1 LYS 92 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 3a1zC1 LYS 92 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 3a1zC1 LYS 92 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 3a1zC1 ALA 93 H 0.09 0.46 0.30 -0.55 8.40 8.71 3a1zC1 ALA 93 HA 0.07 0.15 0.78 -0.75 4.34 4.58 3a1zC1 ALA 93 HB3 0.11 0.02 -0.19 -0.04 1.41 1.31 3a1zC1 ASP 94 H 0.04 0.25 0.13 -0.55 8.40 8.27 3a1zC1 ASP 94 HA 0.04 0.30 1.15 -0.75 4.63 5.37 3a1zC1 ASP 94 HB2 0.03 -0.00 0.15 -0.04 2.71 2.85 3a1zC1 ASP 94 HB3 0.03 0.01 -0.03 -0.04 2.70 2.68 3a1zC1 LEU 95 H 0.04 0.54 0.35 -0.55 8.37 8.75 3a1zC1 LEU 95 HA 0.03 0.32 0.90 -0.75 4.35 4.84 3a1zC1 LEU 95 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 3a1zC1 LEU 95 HB3 -0.00 0.01 -0.12 -0.04 1.64 1.48 3a1zC1 LEU 95 HG 0.04 -0.05 -0.38 -0.04 1.64 1.21 3a1zC1 LEU 95 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 3a1zC1 LEU 95 HD23 -0.01 0.07 -0.31 -0.04 0.89 0.59 3a1zC1 HIS 96 H 0.09 0.73 0.44 -0.55 8.41 9.13 3a1zC1 HIS 96 HA -0.02 0.25 1.03 -0.75 4.63 5.14 3a1zC1 HIS 96 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 3a1zC1 HIS 96 HB3 -0.02 -0.08 0.22 -0.04 3.20 3.28 3a1zC1 HIS 96 HD2 -0.02 -0.02 -0.14 -0.04 6.97 6.75 3a1zC1 HIS 96 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 3a1zC1 ILE 97 H -0.37 0.42 0.34 -0.55 8.25 8.10 3a1zC1 ILE 97 HA -0.08 0.31 0.93 -0.75 4.18 4.58 3a1zC1 ILE 97 HB -0.09 -0.04 0.12 -0.04 1.89 1.84 3a1zC1 ILE 97 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.21 3a1zC1 ILE 97 HG13 -0.05 -0.08 -0.45 -0.04 1.21 0.59 3a1zC1 ILE 97 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 3a1zC1 ILE 97 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.66 3a1zC1 VAL 98 H -0.05 0.50 0.43 -0.55 8.24 8.57 3a1zC1 VAL 98 HA -0.03 0.34 1.08 -0.75 4.13 4.76 3a1zC1 VAL 98 HB 0.01 0.01 0.17 -0.04 2.12 2.27 3a1zC1 VAL 98 HG13 0.02 -0.00 0.01 -0.04 0.97 0.96 3a1zC1 VAL 98 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.68 3a1zC1 GLY 99 H 0.12 0.52 0.44 -0.55 8.43 8.97 3a1zC1 GLY 99 HA2 0.07 0.28 0.67 -0.51 4.01 4.52 3a1zC1 GLY 99 HA3 0.11 0.01 0.25 -0.51 4.01 3.86 3a1zC1 ASP 100 H 0.08 0.46 0.29 -0.55 8.40 8.67 3a1zC1 ASP 100 HA 0.08 0.17 0.99 -0.75 4.63 5.11 3a1zC1 ASP 100 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 3a1zC1 ASP 100 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 3a1zC1 ILE 101 H 0.04 0.62 0.41 -0.55 8.25 8.78 3a1zC1 ILE 101 HA -0.18 0.31 1.07 -0.75 4.18 4.63 3a1zC1 ILE 101 HB -0.00 0.03 -0.23 -0.04 1.89 1.64 3a1zC1 ILE 101 HG12 -0.27 -0.02 -0.30 -0.04 1.49 0.85 3a1zC1 ILE 101 HG13 -0.90 0.05 -0.10 -0.04 1.21 0.22 3a1zC1 ILE 101 HG23 0.06 -0.01 -0.29 -0.04 0.93 0.65 3a1zC1 ILE 101 HD13 -0.22 -0.01 -0.18 -0.04 0.88 0.42 3a1zC1 VAL 102 H -0.20 0.63 0.33 -0.55 8.24 8.44 3a1zC1 VAL 102 HA -0.03 0.33 0.96 -0.75 4.13 4.63 3a1zC1 VAL 102 HB -0.08 -0.04 0.19 -0.04 2.12 2.15 3a1zC1 VAL 102 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 3a1zC1 VAL 102 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 3a1zC1 ILE 103 H 0.04 0.60 0.26 -0.55 8.25 8.60 3a1zC1 ILE 103 HA -0.05 0.23 1.05 -0.75 4.18 4.65 3a1zC1 ILE 103 HB 0.16 -0.07 0.16 -0.04 1.89 2.10 3a1zC1 ILE 103 HG12 -0.08 0.04 -0.12 -0.04 1.49 1.29 3a1zC1 ILE 103 HG13 -0.05 -0.07 -0.28 -0.04 1.21 0.77 3a1zC1 ILE 103 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 3a1zC1 ILE 103 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 3a1zC1 GLU 104 H -0.03 0.79 0.34 -0.55 8.60 9.15 3a1zC1 GLU 104 HA -0.01 0.16 0.79 -0.75 4.29 4.47 3a1zC1 GLU 104 HB2 -0.04 0.03 0.03 -0.04 2.09 2.08 3a1zC1 GLU 104 HB3 -0.02 -0.10 0.25 -0.04 1.99 2.08 3a1zC1 GLU 104 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.08 3a1zC1 GLU 104 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.15 3a1zC1 LEU 105 H 0.02 0.55 0.31 -0.55 8.37 8.71 3a1zC1 LEU 105 HA 0.02 0.19 1.03 -0.75 4.35 4.84 3a1zC1 LEU 105 HB2 0.03 0.00 0.23 -0.04 1.64 1.86 3a1zC1 LEU 105 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 3a1zC1 LEU 105 HG 0.15 0.04 -0.07 -0.04 1.64 1.72 3a1zC1 LEU 105 HD13 0.19 0.01 -0.06 -0.04 0.93 1.03 3a1zC1 LEU 105 HD23 0.06 0.00 -0.12 -0.04 0.89 0.80 3a1zC1 THR 106 H -0.00 0.46 0.03 -0.55 8.28 8.22 3a1zC1 THR 106 HA -0.02 0.04 0.22 -0.75 4.39 3.89 3a1zC1 THR 106 HB -0.01 0.01 -0.01 -0.04 4.32 4.27 3a1zC1 THR 106 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.14 3a1zC1 GLU 107 H 0.00 0.21 -0.12 -0.55 8.60 8.14 3a1zC1 GLU 107 HA -0.00 0.11 0.42 -0.75 4.29 4.07 3a1zC1 GLU 107 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 3a1zC1 GLU 107 HB3 0.00 0.04 0.10 -0.04 1.99 2.08 3a1zC1 GLU 107 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3a1zC1 GLU 107 HG3 0.00 -0.04 0.08 -0.04 2.34 2.33 3a1zC1 GLN 108 H -0.00 0.32 -0.47 -0.55 8.47 7.77 3a1zC1 GLN 108 HA -0.00 0.20 0.88 -0.75 4.36 4.68 3a1zC1 GLN 108 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 3a1zC1 GLN 108 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3a1zC1 GLN 108 HG2 0.01 0.06 -0.05 -0.04 2.40 2.38 3a1zC1 GLN 108 HG3 0.01 -0.12 -0.21 -0.04 2.39 2.03 3a1zC1 GLN 108 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 3a1zC1 GLN 108 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 3a1zC1 SER 109 H -0.02 0.32 -0.17 -0.55 8.46 8.05 3a1zC1 SER 109 HA -0.03 -0.00 0.32 -0.75 4.49 4.02 3a1zC1 SER 109 HB2 -0.02 0.15 -0.72 -0.04 3.95 3.31 3a1zC1 SER 109 HB3 -0.03 -0.06 0.18 -0.04 3.93 3.98 3a1zC1 LYS 110 H -0.05 0.29 -0.23 -0.55 8.42 7.86 3a1zC1 LYS 110 HA -0.12 0.15 0.68 -0.75 4.32 4.27 3a1zC1 LYS 110 HB2 -0.25 -0.05 0.14 -0.04 1.87 1.66 3a1zC1 LYS 110 HB3 -0.11 0.15 -0.19 -0.04 1.79 1.59 3a1zC1 LYS 110 HG2 -0.07 -0.01 -0.14 -0.04 1.46 1.21 3a1zC1 LYS 110 HG3 -0.24 -0.06 -0.35 -0.04 1.46 0.77 3a1zC1 LYS 110 HD2 -0.24 -0.02 -0.06 -0.04 1.69 1.33 3a1zC1 LYS 110 HD3 -0.09 0.05 -0.04 -0.04 1.68 1.56 3a1zC1 LYS 110 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 3a1zC1 LYS 110 HE3 0.10 -0.07 -0.07 -0.04 2.99 2.91 3a1zC1 SER 111 H -0.31 0.31 0.23 -0.55 8.46 8.15 3a1zC1 SER 111 HA -0.10 0.33 1.04 -0.75 4.49 5.00 3a1zC1 SER 111 HB2 -0.11 -0.01 -0.09 -0.04 3.95 3.70 3a1zC1 SER 111 HB3 -0.06 0.00 -0.13 -0.04 3.93 3.70 3a1zC1 PHE 112 H 0.12 0.35 0.35 -0.55 8.34 8.60 3a1zC1 PHE 112 HA -0.02 0.22 0.98 -0.75 4.62 5.05 3a1zC1 PHE 112 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.08 3a1zC1 PHE 112 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.08 3a1zC1 PHE 112 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 3a1zC1 PHE 112 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 3a1zC1 PHE 112 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 3a1zC1 THR 113 H 0.13 0.25 0.24 -0.55 8.28 8.35 3a1zC1 THR 113 HA 0.04 0.37 1.24 -0.75 4.39 5.28 3a1zC1 THR 113 HB 0.02 -0.04 0.05 -0.04 4.32 4.32 3a1zC1 THR 113 HG23 0.01 0.01 0.00 -0.04 1.22 1.21 3a1zC1 GLY 114 H 0.03 0.65 0.36 -0.55 8.43 8.93 3a1zC1 GLY 114 HA2 0.04 0.05 0.21 -0.51 4.01 3.80 3a1zC1 GLY 114 HA3 0.05 -0.03 0.91 -0.51 4.01 4.43 3a1zC1 LEU 115 H 0.05 0.01 0.31 -0.55 8.37 8.20 3a1zC1 LEU 115 HA 0.10 0.37 1.27 -0.75 4.35 5.34 3a1zC1 LEU 115 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 3a1zC1 LEU 115 HB3 0.04 -0.12 0.12 -0.04 1.64 1.65 3a1zC1 LEU 115 HG 0.06 0.09 0.04 -0.04 1.64 1.79 3a1zC1 LEU 115 HD13 0.06 0.06 -0.18 -0.04 0.93 0.83 3a1zC1 LEU 115 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3a1zC1 TYR 116 H 0.20 0.70 0.44 -0.55 8.29 9.09 3a1zC1 TYR 116 HA 0.05 0.22 1.00 -0.75 4.56 5.08 3a1zC1 TYR 116 HB2 0.16 -0.07 -0.15 -0.04 3.06 2.96 3a1zC1 TYR 116 HB3 0.20 0.09 0.03 -0.04 2.98 3.26 3a1zC1 TYR 116 HD2 0.07 -0.04 -0.22 -0.04 7.15 6.91 3a1zC1 TYR 116 HE2 -0.02 -0.02 -0.18 -0.04 6.85 6.59 3a1zC1 THR 117 H -0.39 0.55 0.42 -0.55 8.28 8.31 3a1zC1 THR 117 HA -0.25 0.43 1.14 -0.75 4.39 4.96 3a1zC1 THR 117 HB -0.15 -0.10 0.11 -0.04 4.32 4.14 3a1zC1 THR 117 HG23 -0.23 0.01 -0.02 -0.04 1.22 0.95 3a1zC1 ALA 118 H -0.36 0.48 0.38 -0.55 8.40 8.36 3a1zC1 ALA 118 HA -0.23 0.42 1.15 -0.75 4.34 4.92 3a1zC1 ALA 118 HB3 -0.27 -0.00 -0.13 -0.04 1.41 0.96 3a1zC1 ASP 119 H -0.07 0.69 0.43 -0.55 8.40 8.90 3a1zC1 ASP 119 HA 0.00 0.45 1.20 -0.75 4.63 5.52 3a1zC1 ASP 119 HB2 0.01 -0.04 0.25 -0.04 2.71 2.90 3a1zC1 ASP 119 HB3 0.03 -0.01 0.06 -0.04 2.70 2.75 3a1zC1 THR 120 H 0.03 0.40 0.31 -0.55 8.28 8.47 3a1zC1 THR 120 HA 0.02 0.12 0.80 -0.75 4.39 4.58 3a1zC1 THR 120 HB 0.02 0.02 -0.52 -0.04 4.32 3.80 3a1zC1 THR 120 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 3a1zC1 ASN 121 H 0.04 0.28 0.02 -0.55 8.53 8.32 3a1zC1 ASN 121 HA 0.05 0.33 1.15 -0.75 4.76 5.54 3a1zC1 ASN 121 HB2 0.03 -0.05 0.01 -0.04 2.88 2.83 3a1zC1 ASN 121 HB3 0.03 -0.06 0.08 -0.04 2.79 2.81 3a1zC1 ASN 121 HD21 0.04 -0.04 -0.17 -0.04 7.03 6.83 3a1zC1 ASN 121 HD22 0.05 0.03 -0.41 -0.04 7.74 7.37 3a1zC1 VAL 122 H 0.08 0.48 0.23 -0.55 8.24 8.48 3a1zC1 VAL 122 HA 0.09 0.29 0.76 -0.75 4.13 4.51 3a1zC1 VAL 122 HB 0.17 -0.04 0.00 -0.04 2.12 2.21 3a1zC1 VAL 122 HG13 0.26 -0.02 -0.33 -0.04 0.97 0.84 3a1zC1 VAL 122 HG23 0.10 -0.00 -0.20 -0.04 0.95 0.81 3a1zC1 ILE 123 H 0.06 0.71 0.39 -0.55 8.25 8.87 3a1zC1 ILE 123 HA 0.06 0.34 1.14 -0.75 4.18 4.97 3a1zC1 ILE 123 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 3a1zC1 ILE 123 HG12 0.04 0.08 0.06 -0.04 1.49 1.62 3a1zC1 ILE 123 HG13 0.04 -0.05 -0.33 -0.04 1.21 0.82 3a1zC1 ILE 123 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 3a1zC1 ILE 123 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3a1zC1 GLY 124 H 0.00 0.45 0.29 -0.55 8.43 8.63 3a1zC1 GLY 124 HA2 -0.22 -0.02 1.02 -0.51 4.01 4.28 3a1zC1 GLY 124 HA3 -0.22 0.01 0.32 -0.51 4.01 3.60 3a1zC1 ALA 125 H -0.53 0.41 0.41 -0.55 8.40 8.15 3a1zC1 ALA 125 HA -0.13 0.27 1.06 -0.75 4.34 4.79 3a1zC1 ALA 125 HB3 -0.16 -0.00 0.03 -0.04 1.41 1.24 3a1zC1 VAL 126 H -0.08 0.68 0.39 -0.55 8.24 8.68 3a1zC1 VAL 126 HA 0.08 0.26 1.10 -0.75 4.13 4.81 3a1zC1 VAL 126 HB 0.02 -0.00 0.12 -0.04 2.12 2.21 3a1zC1 VAL 126 HG13 0.22 -0.00 -0.21 -0.04 0.97 0.94 3a1zC1 VAL 126 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.85 3a1zC1 ARG 127 H 0.05 0.71 0.40 -0.55 8.46 9.07 3a1zC1 ARG 127 HA -0.17 0.27 0.91 -0.75 4.34 4.60 3a1zC1 ARG 127 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.88 3a1zC1 ARG 127 HB3 -0.08 0.04 0.12 -0.04 1.80 1.84 3a1zC1 ARG 127 HG2 -0.11 0.04 0.04 -0.04 1.67 1.60 3a1zC1 ARG 127 HG3 -0.08 -0.09 -0.47 -0.04 1.67 0.99 3a1zC1 ARG 127 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.08 3a1zC1 ARG 127 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.05 3a1zC1 TYR 128 H -0.38 0.46 0.31 -0.55 8.29 8.13 3a1zC1 TYR 128 HA -0.00 0.07 0.36 -0.75 4.56 4.24 3a1zC1 TYR 128 HB2 0.02 0.21 0.04 -0.04 3.06 3.28 3a1zC1 TYR 128 HB3 0.01 0.02 -0.04 -0.04 2.98 2.93 3a1zC1 TYR 128 HD2 0.03 0.22 -0.35 -0.04 7.15 7.00 3a1zC1 TYR 128 HE2 -0.04 -0.03 -0.18 -0.04 6.85 6.55 3a1zC1 GLY 129 H 0.11 0.14 0.13 -0.55 8.43 8.27 3a1zC1 GLY 129 HA2 -0.02 0.23 1.00 -0.51 4.01 4.70 3a1zC1 GLY 129 HA3 0.02 0.03 0.42 -0.51 4.01 3.96 3a1zC1 TYR 130 H -0.24 0.66 0.35 -0.55 8.29 8.51 3a1zC1 TYR 130 HA 0.11 0.23 0.61 -0.75 4.56 4.76 3a1zC1 TYR 130 HB2 0.15 0.03 -0.00 -0.04 3.06 3.20 3a1zC1 TYR 130 HB3 0.17 -0.01 -0.11 -0.04 2.98 3.00 3a1zC1 TYR 130 HD2 0.13 -0.00 -0.41 -0.04 7.15 6.82 3a1zC1 TYR 130 HE2 0.10 0.01 -0.22 -0.04 6.85 6.70 3a1zC1 ASN 131 H 0.22 0.51 0.32 -0.55 8.53 9.03 3a1zC1 ASN 131 HA 0.14 0.13 0.29 -0.75 4.76 4.57 3a1zC1 ASN 131 HB2 0.05 -0.04 0.19 -0.04 2.88 3.04 3a1zC1 ASN 131 HB3 0.02 0.10 0.05 -0.04 2.79 2.92 3a1zC1 ASN 131 HD21 0.06 -0.03 -0.25 -0.04 7.03 6.76 3a1zC1 ASN 131 HD22 0.08 0.10 -0.74 -0.04 7.74 7.13 3a1zC1 LEU 132 H 0.10 0.18 0.17 -0.55 8.37 8.27 3a1zC1 LEU 132 HA 0.08 0.37 0.91 -0.75 4.35 4.95 3a1zC1 LEU 132 HB2 0.04 -0.04 0.18 -0.04 1.64 1.78 3a1zC1 LEU 132 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 3a1zC1 LEU 132 HG -0.06 -0.02 -0.05 -0.04 1.64 1.47 3a1zC1 LEU 132 HD13 -0.31 -0.01 -0.24 -0.04 0.93 0.33 3a1zC1 LEU 132 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.95 3a1zC1 LYS 133 H 0.07 0.50 0.32 -0.55 8.42 8.75 3a1zC1 LYS 133 HA 0.04 0.20 0.99 -0.75 4.32 4.80 3a1zC1 LYS 133 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 3a1zC1 LYS 133 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 3a1zC1 LYS 133 HG2 0.07 0.00 -0.04 -0.04 1.46 1.44 3a1zC1 LYS 133 HG3 0.07 0.01 -0.03 -0.04 1.46 1.47 3a1zC1 LYS 133 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 3a1zC1 LYS 133 HD3 0.00 0.07 -0.08 -0.04 1.68 1.63 3a1zC1 LYS 133 HE2 -0.01 0.01 -0.16 -0.04 2.99 2.79 3a1zC1 LYS 133 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3a1zC1 ASN 134 H 0.03 0.17 0.12 -0.55 8.53 8.30 3a1zC1 ASN 134 HA 0.05 0.31 0.81 -0.75 4.76 5.18 3a1zC1 ASN 134 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 3a1zC1 ASN 134 HB3 0.02 0.11 -0.11 -0.04 2.79 2.77 3a1zC1 ASN 134 HD21 -0.00 -0.06 -0.13 -0.04 7.03 6.79 3a1zC1 ASN 134 HD22 0.01 0.07 -0.50 -0.04 7.74 7.28 3a1zC1 ASP 135 H 0.11 0.92 0.25 -0.55 8.40 9.13 3a1zC1 ASP 135 HA 0.03 0.11 0.56 -0.75 4.63 4.57 3a1zC1 ASP 135 HB2 0.07 -0.21 0.11 -0.04 2.71 2.64 3a1zC1 ASP 135 HB3 0.05 -0.14 0.15 -0.04 2.70 2.72 3a1zC1 ASP 136 H 0.02 0.17 0.17 -0.55 8.40 8.21 3a1zC1 ASP 136 HA 0.01 0.16 0.58 -0.75 4.63 4.63 3a1zC1 ASP 136 HB2 0.01 -0.03 0.15 -0.04 2.71 2.81 3a1zC1 ASP 136 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 3a1zC1 ASN 137 H 0.02 0.04 -0.24 -0.55 8.53 7.80 3a1zC1 ASN 137 HA 0.01 0.22 0.61 -0.75 4.76 4.84 3a1zC1 ASN 137 HB2 0.01 0.04 0.16 -0.04 2.88 3.04 3a1zC1 ASN 137 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 3a1zC1 ASN 137 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 3a1zC1 ASN 137 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 3a1zC1 GLY 138 H 0.02 0.43 -0.76 -0.55 8.43 7.57 3a1zC1 GLY 138 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 3a1zC1 GLY 138 HA3 0.00 0.13 0.48 -0.51 4.01 4.12 3a1zC1 VAL 139 H 0.02 -0.04 -0.29 -0.55 8.24 7.38 3a1zC1 VAL 139 HA -0.03 0.10 0.50 -0.75 4.13 3.95 3a1zC1 VAL 139 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 3a1zC1 VAL 139 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 3a1zC1 VAL 139 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3a1zC1 GLN 140 H -0.08 0.08 0.24 -0.55 8.47 8.17 3a1zC1 GLN 140 HA 0.01 0.42 0.88 -0.75 4.36 4.91 3a1zC1 GLN 140 HB2 -0.12 -0.13 0.15 -0.04 2.15 2.01 3a1zC1 GLN 140 HB3 -0.13 0.02 -0.05 -0.04 2.02 1.82 3a1zC1 GLN 140 HG2 -0.02 0.08 -0.11 -0.04 2.40 2.31 3a1zC1 GLN 140 HG3 -0.04 0.02 0.06 -0.04 2.39 2.38 3a1zC1 GLN 140 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 3a1zC1 GLN 140 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 3a1zC1 HIS 141 H 0.10 0.65 0.39 -0.55 8.41 9.01 3a1zC1 HIS 141 HA -0.07 -0.01 0.90 -0.75 4.63 4.70 3a1zC1 HIS 141 HB2 0.00 -0.14 0.02 -0.04 3.26 3.11 3a1zC1 HIS 141 HB3 0.03 0.47 0.12 -0.04 3.20 3.77 3a1zC1 HIS 141 HD2 -0.01 -0.07 -0.31 -0.04 6.97 6.54 3a1zC1 HIS 141 HE1 -0.01 0.08 -0.50 -0.04 7.75 7.28 3a1zC1 PHE 142 H 0.04 0.18 0.12 -0.55 8.34 8.13 3a1zC1 PHE 142 HA 0.06 0.08 0.76 -0.75 4.62 4.77 3a1zC1 PHE 142 HB2 -0.15 0.05 0.12 -0.04 3.15 3.13 3a1zC1 PHE 142 HB3 -0.10 0.02 -0.13 -0.04 3.06 2.81 3a1zC1 PHE 142 HD2 -0.31 0.06 -0.07 -0.04 7.28 6.92 3a1zC1 PHE 142 HE2 -0.17 0.04 -0.07 -0.04 7.38 7.14 3a1zC1 PHE 142 HZ 0.27 -0.03 -0.09 -0.04 7.32 7.43 3a1zC1 GLU 143 H 0.22 0.94 0.40 -0.55 8.60 9.61 3a1zC1 GLU 143 HA 0.07 0.18 0.77 -0.75 4.29 4.55 3a1zC1 GLU 143 HB2 0.08 -0.04 0.02 -0.04 2.09 2.12 3a1zC1 GLU 143 HB3 0.10 -0.14 0.11 -0.04 1.99 2.02 3a1zC1 GLU 143 HG2 0.03 0.04 -0.21 -0.04 2.34 2.16 3a1zC1 GLU 143 HG3 0.02 0.06 -0.01 -0.04 2.34 2.36 3a1zC1 VAL 144 H -0.02 0.24 0.01 -0.55 8.24 7.92 3a1zC1 VAL 144 HA 0.04 0.10 0.79 -0.75 4.13 4.32 3a1zC1 VAL 144 HB -0.22 -0.01 0.10 -0.04 2.12 1.95 3a1zC1 VAL 144 HG13 -0.93 0.04 -0.14 -0.04 0.97 -0.10 3a1zC1 VAL 144 HG23 -0.15 0.00 -0.14 -0.04 0.95 0.62 3a1zC1 GLN 145 H 0.09 0.47 0.14 -0.55 8.47 8.63 3a1zC1 GLN 145 HA 0.00 0.11 0.62 -0.75 4.36 4.33 3a1zC1 GLN 145 HB2 0.09 -0.01 0.01 -0.04 2.15 2.21 3a1zC1 GLN 145 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 3a1zC1 GLN 145 HG2 0.03 -0.02 -0.07 -0.04 2.40 2.31 3a1zC1 GLN 145 HG3 0.06 0.00 -0.26 -0.04 2.39 2.14 3a1zC1 GLN 145 HE21 0.00 0.06 -0.18 -0.04 6.97 6.81 3a1zC1 GLN 145 HE22 0.03 -0.02 -0.16 -0.04 7.69 7.50 3a1zC1 PRO 146 HA 0.00 0.00 0.39 -0.51 4.44 4.32 3a1zC1 PRO 146 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 3a1zC1 PRO 146 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3a1zC1 PRO 146 HG2 0.02 0.00 0.08 -0.04 2.03 2.10 3a1zC1 PRO 146 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3a1zC1 PRO 146 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 3a1zC1 PRO 146 HD3 0.01 0.13 0.21 -0.04 3.65 3.97 3a1zC1 GLU 147 H 0.04 0.04 0.18 -0.55 8.60 8.32 3a1zC1 GLU 147 HA 0.16 0.29 0.78 -0.75 4.29 4.77 3a1zC1 GLU 147 HB2 0.14 -0.09 -0.25 -0.04 2.09 1.85 3a1zC1 GLU 147 HB3 0.22 0.00 -0.00 -0.04 1.99 2.17 3a1zC1 GLU 147 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 3a1zC1 GLU 147 HG3 -0.03 0.07 0.05 -0.04 2.34 2.40 3a1zC1 THR 148 H 0.10 0.50 0.43 -0.55 8.28 8.76 3a1zC1 THR 148 HA 0.10 0.18 0.78 -0.75 4.39 4.70 3a1zC1 THR 148 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 3a1zC1 THR 148 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 3a1zC1 PHE 149 H 0.20 0.23 0.18 -0.55 8.34 8.39 3a1zC1 PHE 149 HA -0.03 0.37 1.12 -0.75 4.62 5.32 3a1zC1 PHE 149 HB2 0.05 0.02 -0.06 -0.04 3.15 3.12 3a1zC1 PHE 149 HB3 0.05 -0.01 0.09 -0.04 3.06 3.16 3a1zC1 PHE 149 HD2 -0.11 0.02 -0.19 -0.04 7.28 6.95 3a1zC1 PHE 149 HE2 -0.26 -0.00 -0.22 -0.04 7.38 6.86 3a1zC1 PHE 149 HZ 0.04 -0.01 -0.28 -0.04 7.32 7.03 3a1zC1 THR 150 H -0.70 0.64 0.36 -0.55 8.28 8.03 3a1zC1 THR 150 HA -0.32 0.20 1.09 -0.75 4.39 4.61 3a1zC1 THR 150 HB -0.27 -0.08 0.16 -0.04 4.32 4.08 3a1zC1 THR 150 HG23 -0.15 0.01 -0.18 -0.04 1.22 0.86 3a1zC1 CYS 151 H -0.26 0.23 0.07 -0.55 8.50 8.00 3a1zC1 CYS 151 HA -0.23 0.10 0.59 -0.75 4.58 4.28 3a1zC1 CYS 151 HB2 0.19 0.05 0.08 -0.04 2.97 3.24 3a1zC1 CYS 151 HB3 0.01 0.02 0.20 -0.04 2.97 3.17 3a1zC1 GLU 152 H -0.17 0.35 0.47 -0.55 8.60 8.70 3a1zC1 GLU 152 HA -0.08 0.05 0.44 -0.75 4.29 3.95 3a1zC1 GLU 152 HB2 -0.08 0.09 -0.00 -0.04 2.09 2.05 3a1zC1 GLU 152 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 3a1zC1 GLU 152 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 3a1zC1 GLU 152 HG3 -0.16 -0.01 -0.08 -0.04 2.34 2.06 3a1zC1 SER 153 H -0.00 0.26 -0.04 -0.55 8.46 8.14 3a1zC1 SER 153 HA 0.01 0.08 0.71 -0.75 4.49 4.53 3a1zC1 SER 153 HB2 -0.00 0.17 -0.45 -0.04 3.95 3.63 3a1zC1 SER 153 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 3a1zC1 ILE 154 H 0.03 0.16 0.18 -0.55 8.25 8.08 3a1zC1 ILE 154 HA 0.06 0.28 1.00 -0.75 4.18 4.76 3a1zC1 ILE 154 HB 0.05 -0.04 0.05 -0.04 1.89 1.92 3a1zC1 ILE 154 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 3a1zC1 ILE 154 HG13 0.04 0.11 -0.21 -0.04 1.21 1.10 3a1zC1 ILE 154 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 3a1zC1 ILE 154 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.86 3a1zC1 GLY 155 H 0.03 -0.03 0.10 -0.55 8.43 7.98 3a1zC1 GLY 155 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 3a1zC1 GLY 155 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 3a1zC1 GLU 156 H 0.02 0.07 0.15 -0.55 8.60 8.29 3a1zC1 GLU 156 HA 0.02 0.30 1.20 -0.75 4.29 5.06 3a1zC1 GLU 156 HB2 0.01 -0.05 -0.06 -0.04 2.09 1.96 3a1zC1 GLU 156 HB3 0.01 -0.05 0.18 -0.04 1.99 2.09 3a1zC1 GLU 156 HG2 0.01 0.06 -0.11 -0.04 2.34 2.25 3a1zC1 GLU 156 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3a1zC1 PRO 157 HA 0.01 0.33 0.59 -0.51 4.44 4.86 3a1zC1 PRO 157 HB2 0.01 -0.04 -0.11 -0.04 2.28 2.10 3a1zC1 PRO 157 HB3 0.03 -0.01 0.06 -0.04 2.02 2.05 3a1zC1 PRO 157 HG2 0.03 -0.03 0.06 -0.04 2.03 2.05 3a1zC1 PRO 157 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.01 3a1zC1 PRO 157 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 3a1zC1 PRO 157 HD3 0.03 0.31 -0.06 -0.04 3.65 3.89 3a1zC1 LYS 158 H -0.01 0.28 0.37 -0.55 8.42 8.52 3a1zC1 LYS 158 HA -0.01 0.16 0.92 -0.75 4.32 4.63 3a1zC1 LYS 158 HB2 -0.00 0.03 0.20 -0.04 1.87 2.06 3a1zC1 LYS 158 HB3 -0.02 -0.11 0.11 -0.04 1.79 1.73 3a1zC1 LYS 158 HG2 -0.01 0.06 0.10 -0.04 1.46 1.57 3a1zC1 LYS 158 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 3a1zC1 LYS 158 HD2 -0.03 -0.00 -0.35 -0.04 1.69 1.26 3a1zC1 LYS 158 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3a1zC1 LYS 158 HE2 -0.01 -0.04 -0.13 -0.04 2.99 2.77 3a1zC1 LYS 158 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 3a1zC1 ILE 159 H -0.04 0.25 0.13 -0.55 8.25 8.05 3a1zC1 ILE 159 HA -0.20 0.39 1.14 -0.75 4.18 4.76 3a1zC1 ILE 159 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 3a1zC1 ILE 159 HG12 -0.13 0.04 -0.08 -0.04 1.49 1.28 3a1zC1 ILE 159 HG13 -0.04 -0.08 -0.49 -0.04 1.21 0.56 3a1zC1 ILE 159 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.60 3a1zC1 ILE 159 HD13 0.10 -0.00 -0.08 -0.04 0.88 0.85 3a1zC1 THR 160 H -0.20 0.63 0.36 -0.55 8.28 8.52 3a1zC1 THR 160 HA -0.04 0.15 0.93 -0.75 4.39 4.68 3a1zC1 THR 160 HB -0.07 -0.04 0.06 -0.04 4.32 4.22 3a1zC1 THR 160 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 3a1zC1 LEU 161 H -0.01 0.21 0.19 -0.55 8.37 8.21 3a1zC1 LEU 161 HA 0.04 0.44 1.11 -0.75 4.35 5.18 3a1zC1 LEU 161 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 3a1zC1 LEU 161 HB3 0.03 -0.03 0.08 -0.04 1.64 1.69 3a1zC1 LEU 161 HG 0.03 -0.05 -0.28 -0.04 1.64 1.30 3a1zC1 LEU 161 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.81 3a1zC1 LEU 161 HD23 0.18 0.03 -0.04 -0.04 0.89 1.02 3a1zC1 SER 162 H 0.04 0.36 0.32 -0.55 8.46 8.63 3a1zC1 SER 162 HA 0.01 0.14 0.56 -0.75 4.49 4.46 3a1zC1 SER 162 HB2 0.02 -0.01 0.20 -0.04 3.95 4.11 3a1zC1 SER 162 HB3 0.03 0.11 0.22 -0.04 3.93 4.24 3a1zC1 SER 163 H 0.01 0.16 0.23 -0.55 8.46 8.32 3a1zC1 SER 163 HA 0.00 0.15 0.07 -0.75 4.49 3.97 3a1zC1 SER 163 HB2 0.00 0.06 0.08 -0.04 3.95 4.06 3a1zC1 SER 163 HB3 0.01 0.07 0.15 -0.04 3.93 4.11 3a1zC1 ASP 164 H 0.02 0.06 -0.01 -0.55 8.40 7.92 3a1zC1 ASP 164 HA 0.02 0.13 0.46 -0.75 4.63 4.49 3a1zC1 ASP 164 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 3a1zC1 ASP 164 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 3a1zC1 LEU 165 H 0.03 0.05 -0.10 -0.55 8.37 7.80 3a1zC1 LEU 165 HA 0.06 0.09 0.55 -0.75 4.35 4.30 3a1zC1 LEU 165 HB2 0.04 -0.13 0.17 -0.04 1.64 1.68 3a1zC1 LEU 165 HB3 0.02 0.12 0.05 -0.04 1.64 1.80 3a1zC1 LEU 165 HG 0.06 0.15 -0.71 -0.04 1.64 1.11 3a1zC1 LEU 165 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.74 3a1zC1 LEU 165 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 3a1zC1 SER 166 H 0.00 0.54 -0.12 -0.55 8.46 8.34 3a1zC1 SER 166 HA -0.05 0.01 0.19 -0.75 4.49 3.89 3a1zC1 SER 166 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.86 3a1zC1 SER 166 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.90 3a1zC1 SER 167 H -0.00 0.45 -0.41 -0.55 8.46 7.95 3a1zC1 SER 167 HA -0.01 0.03 0.50 -0.75 4.49 4.26 3a1zC1 SER 167 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 3a1zC1 SER 167 HB3 0.01 0.10 0.23 -0.04 3.93 4.24 3a1zC1 ALA 168 H 0.01 0.58 -0.04 -0.55 8.40 8.41 3a1zC1 ALA 168 HA 0.06 0.01 0.47 -0.75 4.34 4.13 3a1zC1 ALA 168 HB3 0.19 0.01 0.20 -0.04 1.41 1.77 3a1zC1 LEU 169 H -0.15 0.60 -0.13 -0.55 8.37 8.14 3a1zC1 LEU 169 HA -0.59 0.00 0.31 -0.75 4.35 3.33 3a1zC1 LEU 169 HB2 -0.15 0.07 0.07 -0.04 1.64 1.60 3a1zC1 LEU 169 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.34 3a1zC1 LEU 169 HG -0.25 0.10 -0.08 -0.04 1.64 1.36 3a1zC1 LEU 169 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3a1zC1 LEU 169 HD23 -0.75 -0.01 -0.07 -0.04 0.89 0.02 3a1zC1 GLU 170 H -0.08 0.49 -0.30 -0.55 8.60 8.17 3a1zC1 GLU 170 HA -0.05 0.01 0.41 -0.75 4.29 3.90 3a1zC1 GLU 170 HB2 -0.04 0.17 0.19 -0.04 2.09 2.37 3a1zC1 GLU 170 HB3 -0.03 0.05 0.18 -0.04 1.99 2.15 3a1zC1 GLU 170 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.21 3a1zC1 GLU 170 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 3a1zC1 LYS 171 H -0.03 0.61 -0.03 -0.55 8.42 8.42 3a1zC1 LYS 171 HA -0.00 0.04 0.49 -0.75 4.32 4.09 3a1zC1 LYS 171 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 3a1zC1 LYS 171 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 3a1zC1 LYS 171 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 3a1zC1 LYS 171 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 3a1zC1 LYS 171 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 3a1zC1 LYS 171 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3a1zC1 LYS 171 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3a1zC1 LYS 171 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.93 3a1zC1 ASP 172 H -0.05 0.51 -0.19 -0.55 8.40 8.12 3a1zC1 ASP 172 HA 0.05 0.04 0.41 -0.75 4.63 4.38 3a1zC1 ASP 172 HB2 0.16 0.01 0.08 -0.04 2.71 2.92 3a1zC1 ASP 172 HB3 -0.17 0.03 0.11 -0.04 2.70 2.63 3a1zC1 SER 173 H -0.07 0.57 -0.06 -0.55 8.46 8.35 3a1zC1 SER 173 HA -0.02 -0.02 0.47 -0.75 4.49 4.17 3a1zC1 SER 173 HB2 -0.07 0.11 0.17 -0.04 3.95 4.12 3a1zC1 SER 173 HB3 -0.04 0.10 0.02 -0.04 3.93 3.97 3a1zC1 GLY 174 H -0.01 0.22 -0.84 -0.55 8.43 7.25 3a1zC1 GLY 174 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 3a1zC1 GLY 174 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 3a1zC1 ASN 175 H 0.01 0.32 -0.52 -0.55 8.53 7.79 3a1zC1 ASN 175 HA 0.01 0.17 0.61 -0.75 4.76 4.78 3a1zC1 ASN 175 HB2 0.01 -0.04 0.05 -0.04 2.88 2.85 3a1zC1 ASN 175 HB3 0.01 0.01 -0.13 -0.04 2.79 2.64 3a1zC1 ASN 175 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 3a1zC1 ASN 175 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3a1zC1 GLU 183 HA 0.01 -0.45 0.15 -0.75 4.29 3.25 3a1zC1 GLU 183 HB2 0.01 0.05 0.23 -0.04 2.09 2.34 3a1zC1 GLU 183 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 3a1zC1 GLU 183 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 3a1zC1 GLU 183 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 3a1zC1 PRO 184 HA 0.01 0.08 0.32 -0.51 4.44 4.35 3a1zC1 PRO 184 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.23 3a1zC1 PRO 184 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 3a1zC1 PRO 184 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 3a1zC1 PRO 184 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3a1zC1 PRO 184 HD2 0.00 0.21 0.32 -0.04 3.68 4.18 3a1zC1 PRO 184 HD3 0.01 0.11 -0.10 -0.04 3.65 3.62 3a1zC1 LEU 185 H 0.01 0.36 -0.37 -0.55 8.37 7.82 3a1zC1 LEU 185 HA 0.01 0.10 0.62 -0.75 4.35 4.33 3a1zC1 LEU 185 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 3a1zC1 LEU 185 HB3 0.00 0.09 -0.00 -0.04 1.64 1.69 3a1zC1 LEU 185 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 3a1zC1 LEU 185 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 3a1zC1 LEU 185 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 3a1zC1 LYS 186 H 0.01 0.24 -0.02 -0.55 8.42 8.09 3a1zC1 LYS 186 HA 0.03 0.09 0.53 -0.75 4.32 4.21 3a1zC1 LYS 186 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 3a1zC1 LYS 186 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3a1zC1 LYS 186 HG2 0.02 -0.03 -0.19 -0.04 1.46 1.22 3a1zC1 LYS 186 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 3a1zC1 LYS 186 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3a1zC1 LYS 186 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3a1zC1 LYS 186 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3a1zC1 LYS 186 HE3 0.01 -0.03 0.05 -0.04 2.99 2.97 3a1zC1 THR 187 H 0.02 0.15 -0.59 -0.55 8.28 7.31 3a1zC1 THR 187 HA 0.03 0.12 0.57 -0.75 4.39 4.35 3a1zC1 THR 187 HB 0.02 0.21 0.08 -0.04 4.32 4.59 3a1zC1 THR 187 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 3a1zC1 LEU 188 H 0.03 0.21 -0.11 -0.55 8.37 7.94 3a1zC1 LEU 188 HA 0.03 0.08 0.54 -0.75 4.35 4.25 3a1zC1 LEU 188 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 3a1zC1 LEU 188 HB3 0.03 0.10 0.19 -0.04 1.64 1.92 3a1zC1 LEU 188 HG 0.03 0.01 -0.25 -0.04 1.64 1.38 3a1zC1 LEU 188 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3a1zC1 LEU 188 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 3a1zC1 ARG 189 H 0.05 0.70 -0.01 -0.55 8.46 8.65 3a1zC1 ARG 189 HA 0.11 0.01 0.33 -0.75 4.34 4.04 3a1zC1 ARG 189 HB2 0.05 0.08 0.12 -0.04 1.90 2.11 3a1zC1 ARG 189 HB3 0.06 0.12 0.02 -0.04 1.80 1.95 3a1zC1 ARG 189 HG2 0.09 -0.01 -0.06 -0.04 1.67 1.66 3a1zC1 ARG 189 HG3 0.10 -0.04 -0.01 -0.04 1.67 1.68 3a1zC1 ARG 189 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 3a1zC1 ARG 189 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 3a1zC1 GLN 190 H 0.05 0.31 -0.45 -0.55 8.47 7.84 3a1zC1 GLN 190 HA 0.06 0.04 0.45 -0.75 4.36 4.16 3a1zC1 GLN 190 HB2 0.04 0.00 0.06 -0.04 2.15 2.21 3a1zC1 GLN 190 HB3 0.04 0.22 0.20 -0.04 2.02 2.44 3a1zC1 GLN 190 HG2 0.03 0.03 -0.06 -0.04 2.40 2.36 3a1zC1 GLN 190 HG3 0.05 -0.08 -0.37 -0.04 2.39 1.94 3a1zC1 GLN 190 HE21 0.02 0.03 -0.04 -0.04 6.97 6.93 3a1zC1 GLN 190 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.60 3a1zC1 ALA 191 H 0.05 0.63 -0.10 -0.55 8.40 8.44 3a1zC1 ALA 191 HA 0.06 -0.01 0.49 -0.75 4.34 4.13 3a1zC1 ALA 191 HB3 0.04 0.02 0.16 -0.04 1.41 1.59 3a1zC1 ALA 192 H 0.09 0.53 -0.40 -0.55 8.40 8.07 3a1zC1 ALA 192 HA 0.12 0.02 0.28 -0.75 4.34 4.01 3a1zC1 ALA 192 HB3 0.20 0.02 -0.02 -0.04 1.41 1.56 3a1zC1 ILE 193 H 0.09 0.42 -0.17 -0.55 8.25 8.03 3a1zC1 ILE 193 HA 0.03 -0.00 0.22 -0.75 4.18 3.68 3a1zC1 ILE 193 HB 0.08 0.11 0.14 -0.04 1.89 2.18 3a1zC1 ILE 193 HG12 0.07 0.00 -0.09 -0.04 1.49 1.43 3a1zC1 ILE 193 HG13 0.09 -0.06 -0.09 -0.04 1.21 1.12 3a1zC1 ILE 193 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3a1zC1 ILE 193 HD13 0.15 -0.00 -0.04 -0.04 0.88 0.95 3a1zC1 CYS 194 H 0.08 0.65 -0.13 -0.55 8.50 8.55 3a1zC1 CYS 194 HA 0.17 -0.04 0.30 -0.75 4.58 4.25 3a1zC1 CYS 194 HB2 0.09 0.13 0.11 -0.04 2.97 3.25 3a1zC1 CYS 194 HB3 0.14 -0.06 -0.01 -0.04 2.97 3.00 3a1zC1 LYS 195 H 0.07 0.54 -0.34 -0.55 8.42 8.14 3a1zC1 LYS 195 HA 0.08 0.01 0.47 -0.75 4.32 4.13 3a1zC1 LYS 195 HB2 0.07 0.22 0.17 -0.04 1.87 2.29 3a1zC1 LYS 195 HB3 0.04 -0.04 -0.10 -0.04 1.79 1.65 3a1zC1 LYS 195 HG2 0.06 0.03 0.03 -0.04 1.46 1.54 3a1zC1 LYS 195 HG3 0.06 -0.05 0.06 -0.04 1.46 1.48 3a1zC1 LYS 195 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.65 3a1zC1 LYS 195 HD3 0.06 0.02 0.04 -0.04 1.68 1.76 3a1zC1 LYS 195 HE2 0.06 0.00 0.04 -0.04 2.99 3.05 3a1zC1 LYS 195 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 3a1zC1 ILE 196 H -0.03 0.68 -0.06 -0.55 8.25 8.29 3a1zC1 ILE 196 HA -0.09 -0.01 0.40 -0.75 4.18 3.72 3a1zC1 ILE 196 HB -0.07 0.13 0.09 -0.04 1.89 2.00 3a1zC1 ILE 196 HG12 -0.41 -0.07 -0.08 -0.04 1.49 0.89 3a1zC1 ILE 196 HG13 -0.23 0.20 0.01 -0.04 1.21 1.14 3a1zC1 ILE 196 HG23 -0.12 -0.03 -0.22 -0.04 0.93 0.52 3a1zC1 ILE 196 HD13 -0.54 -0.03 -0.20 -0.04 0.88 0.07 3a1zC1 ALA 197 H 0.02 0.76 -0.19 -0.55 8.40 8.44 3a1zC1 ALA 197 HA -0.06 -0.02 0.27 -0.75 4.34 3.78 3a1zC1 ALA 197 HB3 0.15 0.02 -0.06 -0.04 1.41 1.49 3a1zC1 GLU 198 H -0.00 0.54 -0.31 -0.55 8.60 8.28 3a1zC1 GLU 198 HA -0.55 -0.05 0.32 -0.75 4.29 3.25 3a1zC1 GLU 198 HB2 0.24 0.02 0.10 -0.04 2.09 2.41 3a1zC1 GLU 198 HB3 0.06 0.16 0.18 -0.04 1.99 2.35 3a1zC1 GLU 198 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.22 3a1zC1 GLU 198 HG3 0.21 -0.07 0.05 -0.04 2.34 2.49 3a1zC1 ALA 199 H -0.06 0.49 -0.27 -0.55 8.40 8.01 3a1zC1 ALA 199 HA -0.00 0.04 0.49 -0.75 4.34 4.11 3a1zC1 ALA 199 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 3a1zC1 CYS 200 H -0.14 0.47 -0.16 -0.55 8.50 8.13 3a1zC1 CYS 200 HA -0.13 0.04 0.36 -0.75 4.58 4.09 3a1zC1 CYS 200 HB2 -0.40 0.24 0.12 -0.04 2.97 2.89 3a1zC1 CYS 200 HB3 -0.44 -0.06 -0.07 -0.04 2.97 2.37 3a1zC1 TYR 201 H -0.24 0.52 -0.27 -0.55 8.29 7.75 3a1zC1 TYR 201 HA -0.05 0.00 0.47 -0.75 4.56 4.23 3a1zC1 TYR 201 HB2 -0.52 0.10 0.01 -0.04 3.06 2.60 3a1zC1 TYR 201 HB3 -0.05 -0.04 -0.04 -0.04 2.98 2.80 3a1zC1 TYR 201 HD2 -0.45 0.09 -0.11 -0.04 7.15 6.63 3a1zC1 TYR 201 HE2 0.02 -0.00 -0.17 -0.04 6.85 6.66 3a1zC1 ILE 202 H 0.01 0.42 -0.35 -0.55 8.25 7.78 3a1zC1 ILE 202 HA 0.08 -0.00 0.37 -0.75 4.18 3.88 3a1zC1 ILE 202 HB 0.08 0.24 0.19 -0.04 1.89 2.37 3a1zC1 ILE 202 HG12 0.08 -0.05 0.04 -0.04 1.49 1.52 3a1zC1 ILE 202 HG13 0.06 0.06 0.06 -0.04 1.21 1.36 3a1zC1 ILE 202 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.93 3a1zC1 ILE 202 HD13 0.06 -0.03 -0.00 -0.04 0.88 0.87 3a1zC1 SER 203 H 0.06 0.36 -0.40 -0.55 8.46 7.93 3a1zC1 SER 203 HA 0.20 0.04 0.44 -0.75 4.49 4.41 3a1zC1 SER 203 HB2 0.09 0.07 0.17 -0.04 3.95 4.24 3a1zC1 SER 203 HB3 0.14 0.01 -0.03 -0.04 3.93 4.00 3a1zC1 VAL 204 H -0.03 0.49 0.05 -0.55 8.24 8.20 3a1zC1 VAL 204 HA 0.04 0.06 0.33 -0.75 4.13 3.81 3a1zC1 VAL 204 HB 0.15 -0.02 0.15 -0.04 2.12 2.35 3a1zC1 VAL 204 HG13 0.21 -0.01 -0.21 -0.04 0.97 0.92 3a1zC1 VAL 204 HG23 -0.13 0.03 -0.05 -0.04 0.95 0.76 3a1zC1 VAL 205 H 0.09 0.89 -0.18 -0.55 8.24 8.49 3a1zC1 VAL 205 HA 0.04 -0.05 0.19 -0.75 4.13 3.56 3a1zC1 VAL 205 HB 0.04 0.10 0.05 -0.04 2.12 2.27 3a1zC1 VAL 205 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.62 3a1zC1 VAL 205 HG23 0.16 -0.01 -0.06 -0.04 0.95 1.01 3a1zC1 HIS 206 H -0.00 0.57 -0.23 -0.55 8.41 8.20 3a1zC1 HIS 206 HA -0.26 -0.01 0.49 -0.75 4.63 4.10 3a1zC1 HIS 206 HB2 -0.52 0.01 0.14 -0.04 3.26 2.85 3a1zC1 HIS 206 HB3 -0.61 0.21 0.19 -0.04 3.20 2.95 3a1zC1 HIS 206 HD2 -0.47 -0.04 0.01 -0.04 6.97 6.42 3a1zC1 HIS 206 HE1 -0.83 0.14 -0.14 -0.04 7.75 6.88 3a1zC1 ASN 207 H -0.03 0.52 -0.30 -0.55 8.53 8.18 3a1zC1 ASN 207 HA -0.09 0.06 0.51 -0.75 4.76 4.49 3a1zC1 ASN 207 HB2 0.08 0.19 0.20 -0.04 2.88 3.31 3a1zC1 ASN 207 HB3 0.13 -0.04 0.01 -0.04 2.79 2.85 3a1zC1 ASN 207 HD21 0.13 0.38 -0.06 -0.04 7.03 7.45 3a1zC1 ASN 207 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 3a1zC1 ILE 208 H 0.07 0.44 0.03 -0.55 8.25 8.24 3a1zC1 ILE 208 HA 0.04 0.01 0.44 -0.75 4.18 3.91 3a1zC1 ILE 208 HB -0.03 0.11 0.09 -0.04 1.89 2.02 3a1zC1 ILE 208 HG12 0.17 -0.02 0.00 -0.04 1.49 1.60 3a1zC1 ILE 208 HG13 0.15 0.15 0.01 -0.04 1.21 1.49 3a1zC1 ILE 208 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 3a1zC1 ILE 208 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 3a1zC1 ARG 209 H -0.16 0.61 -0.32 -0.55 8.46 8.04 3a1zC1 ARG 209 HA -0.15 -0.07 0.39 -0.75 4.34 3.75 3a1zC1 ARG 209 HB2 -0.23 -0.05 0.07 -0.04 1.90 1.65 3a1zC1 ARG 209 HB3 -0.28 0.19 0.20 -0.04 1.80 1.86 3a1zC1 ARG 209 HG2 -0.18 0.01 -0.14 -0.04 1.67 1.32 3a1zC1 ARG 209 HG3 -0.13 -0.13 0.10 -0.04 1.67 1.46 3a1zC1 ARG 209 HD2 -0.19 -0.01 -0.00 -0.04 3.22 2.98 3a1zC1 ARG 209 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.00 3a1zC1 ALA 210 H -0.24 0.39 -0.18 -0.55 8.40 7.82 3a1zC1 ALA 210 HA -0.15 -0.01 0.55 -0.75 4.34 3.97 3a1zC1 ALA 210 HB3 -0.15 0.06 0.20 -0.04 1.41 1.47 3a1zC1 SER 211 H -0.04 0.60 -0.01 -0.55 8.46 8.46 3a1zC1 SER 211 HA -0.11 -0.01 0.42 -0.75 4.49 4.03 3a1zC1 SER 211 HB2 -0.38 -0.08 0.03 -0.04 3.95 3.48 3a1zC1 SER 211 HB3 -0.95 0.01 0.10 -0.04 3.93 3.05 3a1zC1 ALA 212 H -0.03 0.40 -0.33 -0.55 8.40 7.89 3a1zC1 ALA 212 HA 0.34 0.02 0.30 -0.75 4.34 4.24 3a1zC1 ALA 212 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 3a1zC1 LYS 213 H -0.00 0.46 -0.39 -0.55 8.42 7.93 3a1zC1 LYS 213 HA -0.07 0.02 0.67 -0.75 4.32 4.18 3a1zC1 LYS 213 HB2 -0.06 0.18 0.21 -0.04 1.87 2.17 3a1zC1 LYS 213 HB3 -0.08 -0.08 -0.05 -0.04 1.79 1.54 3a1zC1 LYS 213 HG2 -0.07 -0.08 0.02 -0.04 1.46 1.29 3a1zC1 LYS 213 HG3 -0.10 -0.07 0.05 -0.04 1.46 1.30 3a1zC1 LYS 213 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 3a1zC1 LYS 213 HD3 -0.10 0.16 0.03 -0.04 1.68 1.73 3a1zC1 LYS 213 HE2 -0.05 -0.09 -0.01 -0.04 2.99 2.80 3a1zC1 LYS 213 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 3a1zC1 ILE 214 H 0.02 0.37 -0.12 -0.55 8.25 7.97 3a1zC1 ILE 214 HA -0.02 0.00 0.35 -0.75 4.18 3.76 3a1zC1 ILE 214 HB -0.11 0.16 0.23 -0.04 1.89 2.13 3a1zC1 ILE 214 HG12 -0.23 -0.09 0.01 -0.04 1.49 1.13 3a1zC1 ILE 214 HG13 -0.07 -0.00 -0.04 -0.04 1.21 1.06 3a1zC1 ILE 214 HG23 -0.25 -0.04 -0.24 -0.04 0.93 0.36 3a1zC1 ILE 214 HD13 -0.21 0.01 -0.06 -0.04 0.88 0.57 3a1zC1 LEU 215 H 0.00 0.49 0.17 -0.55 8.37 8.48 3a1zC1 LEU 215 HA -0.09 0.08 0.76 -0.75 4.35 4.35 3a1zC1 LEU 215 HB2 -0.29 0.07 0.03 -0.04 1.64 1.41 3a1zC1 LEU 215 HB3 -0.43 0.05 -0.11 -0.04 1.64 1.10 3a1zC1 LEU 215 HG -0.39 -0.01 -0.03 -0.04 1.64 1.17 3a1zC1 LEU 215 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 3a1zC1 LEU 215 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.42 3a1zC1 PRO 216 HA -0.70 0.27 0.64 -0.51 4.44 4.15 3a1zC1 PRO 216 HB2 -0.14 -0.21 0.06 -0.04 2.28 1.95 3a1zC1 PRO 216 HB3 -0.25 0.03 0.14 -0.04 2.02 1.90 3a1zC1 PRO 216 HG2 -0.10 -0.01 0.09 -0.04 2.03 1.97 3a1zC1 PRO 216 HG3 -0.13 0.09 0.04 -0.04 2.03 1.99 3a1zC1 PRO 216 HD2 -0.13 0.01 0.22 -0.04 3.68 3.74 3a1zC1 PRO 216 HD3 -0.07 0.31 0.23 -0.04 3.65 4.07 3a1zC1 ALA 217 H -0.27 0.50 0.19 -0.55 8.40 8.28 3a1zC1 ALA 217 HA 0.21 0.09 0.27 -0.75 4.34 4.15 3a1zC1 ALA 217 HB3 -0.69 -0.03 -0.06 -0.04 1.41 0.60 3a1zC1 SER 218 H -0.06 0.06 -0.23 -0.55 8.46 7.68 3a1zC1 SER 218 HA 0.07 0.07 0.41 -0.75 4.49 4.28 3a1zC1 SER 218 HB2 -0.05 -0.13 0.05 -0.04 3.95 3.77 3a1zC1 SER 218 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.90 3a1zC1 SER 219 H -0.07 0.14 -0.18 -0.55 8.46 7.81 3a1zC1 SER 219 HA -0.09 0.01 0.20 -0.75 4.49 3.87 3a1zC1 SER 219 HB2 -0.39 0.07 -0.12 -0.04 3.95 3.47 3a1zC1 SER 219 HB3 -0.20 -0.01 0.09 -0.04 3.93 3.76 3a1zC1 PHE 220 H 0.11 0.51 -0.83 -0.55 8.34 7.58 3a1zC1 PHE 220 HA -0.25 0.12 0.62 -0.75 4.62 4.35 3a1zC1 PHE 220 HB2 -0.23 0.30 0.07 -0.04 3.15 3.25 3a1zC1 PHE 220 HB3 -0.82 -0.15 0.01 -0.04 3.06 2.06 3a1zC1 PHE 220 HD2 -0.13 0.03 -0.07 -0.04 7.28 7.06 3a1zC1 PHE 220 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.08 3a1zC1 PHE 220 HZ -0.15 0.01 -0.36 -0.04 7.32 6.78 3a1zC1 PHE 221 H 0.10 0.87 0.13 -0.55 8.34 8.89 3a1zC1 PHE 221 HA 0.05 0.20 1.14 -0.75 4.62 5.25 3a1zC1 PHE 221 HB2 0.07 0.14 0.15 -0.04 3.15 3.47 3a1zC1 PHE 221 HB3 0.04 -0.21 0.04 -0.04 3.06 2.90 3a1zC1 PHE 221 HD2 0.10 0.12 -0.15 -0.04 7.28 7.31 3a1zC1 PHE 221 HE2 0.20 -0.05 -0.13 -0.04 7.38 7.36 3a1zC1 PHE 221 HZ -0.08 -0.03 -0.08 -0.04 7.32 7.09 3a1zC1 GLU 222 H 0.11 0.17 -0.09 -0.55 8.60 8.25 3a1zC1 GLU 222 HA 0.04 0.07 0.37 -0.75 4.29 4.02 3a1zC1 GLU 222 HB2 0.07 -0.13 -0.19 -0.04 2.09 1.79 3a1zC1 GLU 222 HB3 0.04 -0.01 -0.13 -0.04 1.99 1.85 3a1zC1 GLU 222 HG2 0.02 0.06 -0.09 -0.04 2.34 2.29 3a1zC1 GLU 222 HG3 0.03 0.02 -0.37 -0.04 2.34 1.99 3a1zC1 ASN 223 H 0.12 -0.01 -0.26 -0.55 8.53 7.83 3a1zC1 ASN 223 HA 0.03 0.02 0.14 -0.75 4.76 4.19 3a1zC1 ASN 223 HB2 0.04 0.10 -0.01 -0.04 2.88 2.96 3a1zC1 ASN 223 HB3 -0.01 0.03 0.06 -0.04 2.79 2.82 3a1zC1 ASN 223 HD21 0.03 -0.08 0.17 -0.04 7.03 7.10 3a1zC1 ASN 223 HD22 0.03 0.07 0.05 -0.04 7.74 7.85