============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 14 1.000 26.972 38.328 67.133 -99.200 -91.000 PHE 27 1.000 17.084 40.459 48.596 -99.200 -91.000 PHE 45 1.000 40.273 20.563 41.923 -99.200 -91.000 TYR 46 0.840 36.280 23.530 41.050 -99.200 -91.000 PHE 60 1.000 26.415 34.545 28.287 -99.200 -91.000 PHE 65 1.000 30.734 35.999 29.062 -99.200 -91.000 TYR 68 0.840 32.300 25.755 30.914 -99.200 -91.000 PHE 69 1.000 26.157 29.863 36.616 -99.200 -91.000 TYR 72 0.840 29.834 19.448 46.466 -99.200 -91.000 TRP 88 1.040 16.831 23.017 39.411 -99.200 -91.000 TRP6 88 1.020 19.010 22.109 39.218 -99.200 -91.000 PHE 90 1.000 22.003 31.878 36.095 -99.200 -91.000 HIS 100 0.900 37.124 28.972 28.172 -99.200 -91.000 TRP 102 1.040 34.620 31.432 24.352 -99.200 -91.000 TRP6 102 1.020 33.260 31.790 22.452 -99.200 -91.000 TYR 112 0.840 41.749 34.039 34.483 -99.200 -91.000 HIS 113 0.900 46.667 37.707 42.641 -99.200 -91.000 PHE 122 1.000 38.314 33.698 46.364 -99.200 -91.000 HIS 124 0.900 39.512 30.373 52.626 -99.200 -91.000 TYR 133 0.840 42.904 14.201 60.063 -99.200 -91.000 PHE 139 1.000 40.183 16.035 48.321 -99.200 -91.000 PHE 146 1.000 46.486 17.710 50.074 -99.200 -91.000 PHE 160 1.000 42.972 26.643 54.155 -99.200 -91.000 TYR 167 0.840 40.655 31.096 41.149 -99.200 -91.000 TRP 168 1.040 45.552 29.138 48.216 -99.200 -91.000 TRP6 168 1.020 46.406 30.232 50.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2za0A1 PRO 4 HA 0.00 -0.12 0.20 -0.51 4.44 4.01 2za0A1 PRO 4 HB2 0.00 0.07 -0.14 -0.04 2.28 2.17 2za0A1 PRO 4 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2za0A1 PRO 4 HG2 0.00 -0.00 -0.01 -0.04 2.03 1.98 2za0A1 PRO 4 HG3 0.00 -0.02 -0.00 -0.04 2.03 1.97 2za0A1 PRO 4 HD2 0.00 -0.01 0.02 -0.04 3.68 3.65 2za0A1 PRO 4 HD3 0.00 -0.02 0.02 -0.04 3.65 3.62 2za0A1 GLN 5 H 0.00 0.05 0.05 -0.55 8.47 8.02 2za0A1 GLN 5 HA 0.00 0.06 0.36 -0.75 4.36 4.03 2za0A1 GLN 5 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 2za0A1 GLN 5 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2za0A1 GLN 5 HG2 0.00 0.02 -0.05 -0.04 2.40 2.34 2za0A1 GLN 5 HG3 0.00 0.05 0.04 -0.04 2.39 2.45 2za0A1 GLN 5 HE21 0.00 -0.02 0.01 -0.04 6.97 6.91 2za0A1 GLN 5 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2za0A1 PRO 6 HA 0.00 0.05 0.51 -0.51 4.44 4.49 2za0A1 PRO 6 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 2za0A1 PRO 6 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 2za0A1 PRO 6 HG2 0.00 -0.03 0.07 -0.04 2.03 2.04 2za0A1 PRO 6 HG3 0.00 0.12 0.09 -0.04 2.03 2.21 2za0A1 PRO 6 HD2 0.00 0.02 0.18 -0.04 3.68 3.85 2za0A1 PRO 6 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 2za0A1 ALA 7 H 0.00 0.07 0.15 -0.55 8.40 8.08 2za0A1 ALA 7 HA 0.00 0.03 0.46 -0.75 4.34 4.08 2za0A1 ALA 7 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 2za0A1 SER 8 H 0.00 0.07 0.15 -0.55 8.46 8.14 2za0A1 SER 8 HA 0.00 0.07 0.39 -0.75 4.49 4.20 2za0A1 SER 8 HB2 0.00 0.05 0.13 -0.04 3.95 4.10 2za0A1 SER 8 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2za0A1 SER 9 H 0.01 0.20 0.18 -0.55 8.46 8.30 2za0A1 SER 9 HA 0.01 0.17 0.77 -0.75 4.49 4.69 2za0A1 SER 9 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2za0A1 SER 9 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 2za0A1 GLY 10 H 0.01 -0.05 -0.04 -0.55 8.43 7.81 2za0A1 GLY 10 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 2za0A1 GLY 10 HA3 0.01 0.14 0.41 -0.51 4.01 4.05 2za0A1 LEU 11 H 0.00 0.13 0.14 -0.55 8.37 8.10 2za0A1 LEU 11 HA 0.01 0.17 0.94 -0.75 4.35 4.71 2za0A1 LEU 11 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 2za0A1 LEU 11 HB3 0.00 -0.02 0.03 -0.04 1.64 1.62 2za0A1 LEU 11 HG -0.01 -0.04 -0.02 -0.04 1.64 1.53 2za0A1 LEU 11 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2za0A1 LEU 11 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2za0A1 THR 12 H 0.02 0.08 0.17 -0.55 8.28 8.00 2za0A1 THR 12 HA 0.03 0.21 0.55 -0.75 4.39 4.43 2za0A1 THR 12 HB 0.03 -0.04 0.17 -0.04 4.32 4.45 2za0A1 THR 12 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 2za0A1 ASP 13 H 0.06 0.20 0.17 -0.55 8.40 8.28 2za0A1 ASP 13 HA 0.15 0.15 0.44 -0.75 4.63 4.60 2za0A1 ASP 13 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 2za0A1 ASP 13 HB3 0.19 0.05 0.01 -0.04 2.70 2.91 2za0A1 GLU 14 H 0.07 0.07 -0.11 -0.55 8.60 8.09 2za0A1 GLU 14 HA 0.11 0.12 0.37 -0.75 4.29 4.14 2za0A1 GLU 14 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 2za0A1 GLU 14 HB3 0.04 0.08 -0.05 -0.04 1.99 2.03 2za0A1 GLU 14 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2za0A1 GLU 14 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2za0A1 THR 15 H 0.05 0.01 -0.26 -0.55 8.28 7.53 2za0A1 THR 15 HA 0.03 0.11 0.37 -0.75 4.39 4.15 2za0A1 THR 15 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 2za0A1 THR 15 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 2za0A1 ALA 16 H 0.04 0.46 -0.26 -0.55 8.40 8.08 2za0A1 ALA 16 HA -0.06 0.03 0.35 -0.75 4.34 3.91 2za0A1 ALA 16 HB3 -0.10 0.02 0.06 -0.04 1.41 1.34 2za0A1 PHE 17 H 0.18 0.57 -0.07 -0.55 8.34 8.47 2za0A1 PHE 17 HA 0.00 0.05 0.45 -0.75 4.62 4.37 2za0A1 PHE 17 HB2 0.00 0.06 0.11 -0.04 3.15 3.28 2za0A1 PHE 17 HB3 0.00 -0.00 0.04 -0.04 3.06 3.05 2za0A1 PHE 17 HD2 0.01 0.12 0.05 -0.04 7.28 7.41 2za0A1 PHE 17 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 2za0A1 PHE 17 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2za0A1 SER 18 H 0.09 0.34 -0.42 -0.55 8.46 7.93 2za0A1 SER 18 HA 0.06 0.01 0.40 -0.75 4.49 4.21 2za0A1 SER 18 HB2 0.05 0.10 0.13 -0.04 3.95 4.19 2za0A1 SER 18 HB3 0.03 0.12 0.10 -0.04 3.93 4.13 2za0A1 CYS 19 H -0.01 0.36 -0.48 -0.55 8.50 7.83 2za0A1 CYS 19 HA -0.00 0.07 0.66 -0.75 4.58 4.56 2za0A1 CYS 19 HB2 -0.04 0.17 0.10 -0.04 2.97 3.15 2za0A1 CYS 19 HB3 -0.02 -0.09 0.14 -0.04 2.97 2.96 2za0A1 CYS 20 H 0.01 0.46 -0.42 -0.55 8.50 8.00 2za0A1 CYS 20 HA -0.02 0.08 0.88 -0.75 4.58 4.77 2za0A1 CYS 20 HB2 0.04 0.09 0.14 -0.04 2.97 3.20 2za0A1 CYS 20 HB3 0.00 -0.00 -0.04 -0.04 2.97 2.89 2za0A1 SER 21 H -0.00 0.13 0.16 -0.55 8.46 8.20 2za0A1 SER 21 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2za0A1 SER 21 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2za0A1 SER 21 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 2za0A1 ASP 22 H 0.01 0.08 0.12 -0.55 8.40 8.05 2za0A1 ASP 22 HA 0.01 0.10 0.52 -0.75 4.63 4.50 2za0A1 ASP 22 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.68 2za0A1 ASP 22 HB3 -0.00 0.07 0.05 -0.04 2.70 2.78 2za0A1 PRO 23 HA -0.04 0.01 0.42 -0.51 4.44 4.32 2za0A1 PRO 23 HB2 -0.05 -0.00 -0.05 -0.04 2.28 2.13 2za0A1 PRO 23 HB3 -0.07 0.03 0.01 -0.04 2.02 1.95 2za0A1 PRO 23 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2za0A1 PRO 23 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2za0A1 PRO 23 HD2 -0.01 0.07 0.17 -0.04 3.68 3.86 2za0A1 PRO 23 HD3 0.00 0.14 0.24 -0.04 3.65 3.98 2za0A1 ASP 24 H -0.07 0.09 0.15 -0.55 8.40 8.03 2za0A1 ASP 24 HA -0.04 0.17 0.55 -0.75 4.63 4.56 2za0A1 ASP 24 HB2 -0.04 0.09 0.14 -0.04 2.71 2.86 2za0A1 ASP 24 HB3 -0.09 -0.07 0.11 -0.04 2.70 2.61 2za0A1 PRO 25 HA -0.06 0.11 0.38 -0.51 4.44 4.36 2za0A1 PRO 25 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 2za0A1 PRO 25 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 2za0A1 PRO 25 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2za0A1 PRO 25 HG3 -0.03 0.09 0.10 -0.04 2.03 2.16 2za0A1 PRO 25 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 2za0A1 PRO 25 HD3 -0.03 0.26 0.27 -0.04 3.65 4.10 2za0A1 SER 26 H -0.08 0.08 -0.37 -0.55 8.46 7.54 2za0A1 SER 26 HA -0.06 0.11 0.42 -0.75 4.49 4.20 2za0A1 SER 26 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2za0A1 SER 26 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2za0A1 THR 27 H -0.28 0.65 -0.38 -0.55 8.28 7.72 2za0A1 THR 27 HA -1.78 0.17 0.82 -0.75 4.39 2.85 2za0A1 THR 27 HB -1.01 -0.02 0.16 -0.04 4.32 3.41 2za0A1 THR 27 HG23 -0.44 -0.02 -0.05 -0.04 1.22 0.67 2za0A1 LYS 28 H -0.19 0.43 -0.27 -0.55 8.42 7.83 2za0A1 LYS 28 HA -0.10 0.06 0.23 -0.75 4.32 3.75 2za0A1 LYS 28 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.86 2za0A1 LYS 28 HB3 -0.07 0.05 0.16 -0.04 1.79 1.89 2za0A1 LYS 28 HG2 -0.04 0.03 0.04 -0.04 1.46 1.44 2za0A1 LYS 28 HG3 -0.01 0.01 -0.24 -0.04 1.46 1.17 2za0A1 LYS 28 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2za0A1 LYS 28 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 2za0A1 LYS 28 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2za0A1 LYS 28 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2za0A1 ASP 29 H -0.01 0.06 -0.42 -0.55 8.40 7.48 2za0A1 ASP 29 HA 0.05 0.25 0.89 -0.75 4.63 5.07 2za0A1 ASP 29 HB2 0.12 -0.02 0.00 -0.04 2.71 2.77 2za0A1 ASP 29 HB3 0.08 0.01 0.11 -0.04 2.70 2.86 2za0A1 PHE 30 H 0.14 0.43 -0.20 -0.55 8.34 8.16 2za0A1 PHE 30 HA 0.00 0.02 0.41 -0.75 4.62 4.29 2za0A1 PHE 30 HB2 0.00 0.13 0.13 -0.04 3.15 3.37 2za0A1 PHE 30 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 2za0A1 PHE 30 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.13 2za0A1 PHE 30 HE2 -0.00 0.00 0.02 -0.04 7.38 7.37 2za0A1 PHE 30 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 2za0A1 LEU 31 H 0.06 0.22 0.22 -0.55 8.37 8.32 2za0A1 LEU 31 HA 0.06 0.12 0.66 -0.75 4.35 4.44 2za0A1 LEU 31 HB2 0.02 -0.04 0.01 -0.04 1.64 1.58 2za0A1 LEU 31 HB3 0.04 0.14 -0.19 -0.04 1.64 1.59 2za0A1 LEU 31 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 2za0A1 LEU 31 HD13 -0.02 -0.02 -0.51 -0.04 0.93 0.33 2za0A1 LEU 31 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2za0A1 LEU 32 H 0.03 0.19 0.10 -0.55 8.37 8.14 2za0A1 LEU 32 HA 0.01 0.04 0.61 -0.75 4.35 4.26 2za0A1 LEU 32 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 2za0A1 LEU 32 HB3 0.02 -0.01 0.24 -0.04 1.64 1.85 2za0A1 LEU 32 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 2za0A1 LEU 32 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2za0A1 LEU 32 HD23 0.02 0.00 0.02 -0.04 0.89 0.90 2za0A1 GLN 33 H -0.00 0.17 0.25 -0.55 8.47 8.34 2za0A1 GLN 33 HA -0.03 0.14 0.60 -0.75 4.36 4.32 2za0A1 GLN 33 HB2 -0.01 0.07 0.03 -0.04 2.15 2.19 2za0A1 GLN 33 HB3 0.02 -0.10 0.10 -0.04 2.02 2.00 2za0A1 GLN 33 HG2 -0.07 0.30 -0.11 -0.04 2.40 2.48 2za0A1 GLN 33 HG3 0.01 0.25 0.01 -0.04 2.39 2.62 2za0A1 GLN 33 HE21 -0.33 -0.16 -0.12 -0.04 6.97 6.33 2za0A1 GLN 33 HE22 -0.22 0.25 0.04 -0.04 7.69 7.71 2za0A1 GLN 34 H 0.01 0.13 0.12 -0.55 8.47 8.19 2za0A1 GLN 34 HA -0.00 0.39 0.81 -0.75 4.36 4.81 2za0A1 GLN 34 HB2 0.04 -0.06 -0.18 -0.04 2.15 1.91 2za0A1 GLN 34 HB3 0.13 0.12 -0.35 -0.04 2.02 1.88 2za0A1 GLN 34 HG2 0.07 -0.05 -0.06 -0.04 2.40 2.32 2za0A1 GLN 34 HG3 0.02 -0.02 -0.12 -0.04 2.39 2.24 2za0A1 GLN 34 HE21 0.48 -0.03 -0.11 -0.04 6.97 7.27 2za0A1 GLN 34 HE22 0.30 0.08 -0.16 -0.04 7.69 7.87 2za0A1 THR 35 H -0.07 0.48 0.29 -0.55 8.28 8.43 2za0A1 THR 35 HA -0.08 0.13 0.80 -0.75 4.39 4.49 2za0A1 THR 35 HB -0.07 0.02 0.17 -0.04 4.32 4.39 2za0A1 THR 35 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 2za0A1 MET 36 H -0.17 0.19 0.12 -0.55 8.47 8.06 2za0A1 MET 36 HA -0.24 0.33 1.20 -0.75 4.52 5.05 2za0A1 MET 36 HB2 -0.14 -0.03 -0.02 -0.04 2.15 1.92 2za0A1 MET 36 HB3 -0.18 -0.02 0.09 -0.04 2.03 1.89 2za0A1 MET 36 HG2 -0.21 0.16 -0.03 -0.04 2.63 2.51 2za0A1 MET 36 HG3 -0.17 -0.04 -0.10 -0.04 2.56 2.21 2za0A1 MET 36 HE3 -0.20 -0.00 -0.10 -0.04 2.10 1.76 2za0A1 LEU 37 H -0.29 0.65 0.38 -0.55 8.37 8.56 2za0A1 LEU 37 HA -0.47 0.16 0.87 -0.75 4.35 4.15 2za0A1 LEU 37 HB2 -0.41 -0.06 -0.03 -0.04 1.64 1.10 2za0A1 LEU 37 HB3 -1.04 0.04 -0.03 -0.04 1.64 0.58 2za0A1 LEU 37 HG -0.46 -0.03 -0.41 -0.04 1.64 0.69 2za0A1 LEU 37 HD13 -0.44 -0.01 -0.12 -0.04 0.93 0.31 2za0A1 LEU 37 HD23 -1.12 0.05 -0.08 -0.04 0.89 -0.31 2za0A1 ARG 38 H -0.29 0.18 0.15 -0.55 8.46 7.95 2za0A1 ARG 38 HA -0.24 0.14 0.83 -0.75 4.34 4.31 2za0A1 ARG 38 HB2 -1.15 -0.03 0.13 -0.04 1.90 0.81 2za0A1 ARG 38 HB3 -1.05 0.05 0.04 -0.04 1.80 0.79 2za0A1 ARG 38 HG2 -0.27 0.01 -0.02 -0.04 1.67 1.35 2za0A1 ARG 38 HG3 -0.30 -0.03 0.01 -0.04 1.67 1.31 2za0A1 ARG 38 HD2 -0.22 -0.00 0.03 -0.04 3.22 2.98 2za0A1 ARG 38 HD3 -0.14 0.01 -0.01 -0.04 3.22 3.04 2za0A1 ILE 39 H 0.03 0.72 0.30 -0.55 8.25 8.74 2za0A1 ILE 39 HA 0.23 0.14 0.92 -0.75 4.18 4.72 2za0A1 ILE 39 HB 0.11 -0.13 -0.14 -0.04 1.89 1.69 2za0A1 ILE 39 HG12 0.09 0.05 -0.23 -0.04 1.49 1.35 2za0A1 ILE 39 HG13 0.15 0.01 -0.20 -0.04 1.21 1.13 2za0A1 ILE 39 HG23 0.10 0.03 -0.26 -0.04 0.93 0.76 2za0A1 ILE 39 HD13 -0.03 -0.02 -0.24 -0.04 0.88 0.55 2za0A1 LYS 40 H 0.27 0.15 0.07 -0.55 8.42 8.37 2za0A1 LYS 40 HA 0.29 0.10 0.42 -0.75 4.32 4.37 2za0A1 LYS 40 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 2za0A1 LYS 40 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 2za0A1 LYS 40 HG2 0.04 -0.08 -0.37 -0.04 1.46 1.00 2za0A1 LYS 40 HG3 0.00 0.03 -0.20 -0.04 1.46 1.24 2za0A1 LYS 40 HD2 -0.06 0.05 0.01 -0.04 1.69 1.65 2za0A1 LYS 40 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.56 2za0A1 LYS 40 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2za0A1 LYS 40 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.82 2za0A1 ASP 41 H 0.06 0.07 -0.17 -0.55 8.40 7.81 2za0A1 ASP 41 HA -0.08 0.24 0.88 -0.75 4.63 4.92 2za0A1 ASP 41 HB2 0.01 0.18 -0.19 -0.04 2.71 2.66 2za0A1 ASP 41 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.74 2za0A1 PRO 42 HA -0.23 0.03 0.34 -0.51 4.44 4.07 2za0A1 PRO 42 HB2 -0.34 0.06 -0.05 -0.04 2.28 1.91 2za0A1 PRO 42 HB3 -0.87 0.07 0.00 -0.04 2.02 1.18 2za0A1 PRO 42 HG2 -0.67 0.08 -0.02 -0.04 2.03 1.37 2za0A1 PRO 42 HG3 -0.35 0.08 -0.08 -0.04 2.03 1.64 2za0A1 PRO 42 HD2 -0.46 0.10 0.14 -0.04 3.68 3.43 2za0A1 PRO 42 HD3 -0.63 0.28 -0.04 -0.04 3.65 3.22 2za0A1 LYS 43 H -0.12 0.13 -0.27 -0.55 8.42 7.60 2za0A1 LYS 43 HA -0.07 0.11 0.40 -0.75 4.32 4.00 2za0A1 LYS 43 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 2za0A1 LYS 43 HB3 -0.03 0.08 -0.01 -0.04 1.79 1.80 2za0A1 LYS 43 HG2 -0.04 0.04 0.00 -0.04 1.46 1.42 2za0A1 LYS 43 HG3 -0.06 -0.07 0.02 -0.04 1.46 1.30 2za0A1 LYS 43 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.66 2za0A1 LYS 43 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2za0A1 LYS 43 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 2za0A1 LYS 43 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 2za0A1 LYS 44 H -0.04 0.14 -0.18 -0.55 8.42 7.79 2za0A1 LYS 44 HA 0.00 0.13 0.48 -0.75 4.32 4.18 2za0A1 LYS 44 HB2 -0.02 0.03 0.11 -0.04 1.87 1.96 2za0A1 LYS 44 HB3 -0.02 0.03 0.03 -0.04 1.79 1.80 2za0A1 LYS 44 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 2za0A1 LYS 44 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.35 2za0A1 LYS 44 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2za0A1 LYS 44 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 2za0A1 LYS 44 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2za0A1 LYS 44 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2za0A1 SER 45 H -0.01 0.43 -0.06 -0.55 8.46 8.27 2za0A1 SER 45 HA 0.12 0.05 0.44 -0.75 4.49 4.34 2za0A1 SER 45 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2za0A1 SER 45 HB3 0.21 0.03 -0.05 -0.04 3.93 4.08 2za0A1 LEU 46 H -0.04 0.70 -0.10 -0.55 8.37 8.38 2za0A1 LEU 46 HA 0.07 0.01 0.36 -0.75 4.35 4.03 2za0A1 LEU 46 HB2 -0.06 0.12 0.12 -0.04 1.64 1.78 2za0A1 LEU 46 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2za0A1 LEU 46 HG -0.30 -0.03 0.04 -0.04 1.64 1.31 2za0A1 LEU 46 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 2za0A1 LEU 46 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2za0A1 ASP 47 H 0.03 0.38 -0.27 -0.55 8.40 7.99 2za0A1 ASP 47 HA 0.02 0.02 0.41 -0.75 4.63 4.33 2za0A1 ASP 47 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 2za0A1 ASP 47 HB3 0.04 0.10 0.19 -0.04 2.70 2.99 2za0A1 PHE 48 H 0.15 0.53 -0.14 -0.55 8.34 8.32 2za0A1 PHE 48 HA -0.11 0.03 0.44 -0.75 4.62 4.23 2za0A1 PHE 48 HB2 -0.14 0.05 0.15 -0.04 3.15 3.17 2za0A1 PHE 48 HB3 -0.23 0.02 0.23 -0.04 3.06 3.04 2za0A1 PHE 48 HD2 -0.84 0.02 -0.06 -0.04 7.28 6.37 2za0A1 PHE 48 HE2 -0.47 0.02 -0.09 -0.04 7.38 6.80 2za0A1 PHE 48 HZ -0.36 0.01 -0.24 -0.04 7.32 6.70 2za0A1 TYR 49 H 0.19 0.67 -0.00 -0.55 8.29 8.59 2za0A1 TYR 49 HA -0.17 0.03 0.38 -0.75 4.56 4.05 2za0A1 TYR 49 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 2za0A1 TYR 49 HB3 -0.05 -0.03 -0.07 -0.04 2.98 2.78 2za0A1 TYR 49 HD2 0.06 0.09 -0.03 -0.04 7.15 7.23 2za0A1 TYR 49 HE2 0.12 -0.04 -0.08 -0.04 6.85 6.82 2za0A1 THR 50 H 0.04 0.47 -0.28 -0.55 8.28 7.97 2za0A1 THR 50 HA 0.01 0.26 0.71 -0.75 4.39 4.61 2za0A1 THR 50 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2za0A1 THR 50 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 2za0A1 ARG 51 H -0.02 0.48 0.12 -0.55 8.46 8.49 2za0A1 ARG 51 HA -0.00 0.08 0.51 -0.75 4.34 4.17 2za0A1 ARG 51 HB2 -0.00 -0.09 0.15 -0.04 1.90 1.91 2za0A1 ARG 51 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 2za0A1 ARG 51 HG2 -0.00 0.04 -0.18 -0.04 1.67 1.48 2za0A1 ARG 51 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2za0A1 ARG 51 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2za0A1 ARG 51 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2za0A1 VAL 52 H -0.20 0.33 0.07 -0.55 8.24 7.89 2za0A1 VAL 52 HA -0.04 0.12 0.61 -0.75 4.13 4.06 2za0A1 VAL 52 HB -0.91 0.14 0.19 -0.04 2.12 1.51 2za0A1 VAL 52 HG13 -0.36 -0.02 -0.12 -0.04 0.97 0.43 2za0A1 VAL 52 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 2za0A1 LEU 53 H -0.34 0.35 -0.06 -0.55 8.37 7.77 2za0A1 LEU 53 HA 0.04 0.17 0.68 -0.75 4.35 4.49 2za0A1 LEU 53 HB2 -0.14 0.05 0.10 -0.04 1.64 1.60 2za0A1 LEU 53 HB3 0.08 -0.04 0.03 -0.04 1.64 1.67 2za0A1 LEU 53 HG -0.89 -0.01 -0.16 -0.04 1.64 0.54 2za0A1 LEU 53 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.68 2za0A1 LEU 53 HD23 -0.20 0.02 -0.15 -0.04 0.89 0.52 2za0A1 GLY 54 H -0.01 0.17 -0.42 -0.55 8.43 7.63 2za0A1 GLY 54 HA2 0.07 0.16 0.35 -0.51 4.01 4.07 2za0A1 GLY 54 HA3 0.18 -0.00 0.43 -0.51 4.01 4.11 2za0A1 LEU 55 H -0.06 0.50 0.03 -0.55 8.37 8.29 2za0A1 LEU 55 HA -0.38 0.11 0.60 -0.75 4.35 3.92 2za0A1 LEU 55 HB2 -0.10 -0.01 -0.15 -0.04 1.64 1.35 2za0A1 LEU 55 HB3 -0.21 -0.11 -0.04 -0.04 1.64 1.25 2za0A1 LEU 55 HG -1.43 0.01 -0.22 -0.04 1.64 -0.03 2za0A1 LEU 55 HD13 -0.16 0.00 -0.16 -0.04 0.93 0.57 2za0A1 LEU 55 HD23 -0.22 -0.03 -0.24 -0.04 0.89 0.36 2za0A1 THR 56 H -0.06 0.61 0.37 -0.55 8.28 8.66 2za0A1 THR 56 HA 0.04 0.12 0.89 -0.75 4.39 4.68 2za0A1 THR 56 HB 0.09 0.01 0.15 -0.04 4.32 4.52 2za0A1 THR 56 HG23 0.09 -0.02 -0.21 -0.04 1.22 1.04 2za0A1 LEU 57 H 0.06 0.15 0.10 -0.55 8.37 8.14 2za0A1 LEU 57 HA 0.09 0.12 0.67 -0.75 4.35 4.48 2za0A1 LEU 57 HB2 0.09 -0.02 0.03 -0.04 1.64 1.70 2za0A1 LEU 57 HB3 0.09 0.01 0.13 -0.04 1.64 1.82 2za0A1 LEU 57 HG 0.14 0.01 -0.44 -0.04 1.64 1.31 2za0A1 LEU 57 HD13 0.23 0.06 -0.11 -0.04 0.93 1.06 2za0A1 LEU 57 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 2za0A1 LEU 58 H 0.14 0.78 0.43 -0.55 8.37 9.17 2za0A1 LEU 58 HA 0.21 0.10 0.52 -0.75 4.35 4.42 2za0A1 LEU 58 HB2 0.14 -0.04 0.09 -0.04 1.64 1.79 2za0A1 LEU 58 HB3 0.33 -0.02 -0.00 -0.04 1.64 1.90 2za0A1 LEU 58 HG 0.09 0.04 -0.12 -0.04 1.64 1.61 2za0A1 LEU 58 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.63 2za0A1 LEU 58 HD23 0.32 -0.02 -0.23 -0.04 0.89 0.91 2za0A1 GLN 59 H 0.18 0.25 0.19 -0.55 8.47 8.54 2za0A1 GLN 59 HA 0.11 0.11 0.62 -0.75 4.36 4.45 2za0A1 GLN 59 HB2 0.11 0.18 -0.43 -0.04 2.15 1.97 2za0A1 GLN 59 HB3 0.08 -0.07 -0.12 -0.04 2.02 1.88 2za0A1 GLN 59 HG2 0.11 -0.04 -0.37 -0.04 2.40 2.06 2za0A1 GLN 59 HG3 0.08 0.02 0.02 -0.04 2.39 2.47 2za0A1 GLN 59 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 2za0A1 GLN 59 HE22 0.06 0.01 -0.06 -0.04 7.69 7.67 2za0A1 LYS 60 H 0.07 0.25 0.15 -0.55 8.42 8.34 2za0A1 LYS 60 HA -0.11 0.28 1.01 -0.75 4.32 4.75 2za0A1 LYS 60 HB2 0.10 -0.00 0.02 -0.04 1.87 1.95 2za0A1 LYS 60 HB3 0.05 -0.00 0.15 -0.04 1.79 1.94 2za0A1 LYS 60 HG2 -0.06 -0.04 -0.29 -0.04 1.46 1.03 2za0A1 LYS 60 HG3 -0.43 0.02 -0.08 -0.04 1.46 0.94 2za0A1 LYS 60 HD2 0.29 -0.00 -0.05 -0.04 1.69 1.89 2za0A1 LYS 60 HD3 0.09 0.01 -0.03 -0.04 1.68 1.70 2za0A1 LYS 60 HE2 0.13 -0.02 -0.09 -0.04 2.99 2.97 2za0A1 LYS 60 HE3 0.17 -0.00 -0.06 -0.04 2.99 3.05 2za0A1 LEU 61 H -0.02 0.70 0.32 -0.55 8.37 8.82 2za0A1 LEU 61 HA -0.06 0.17 0.98 -0.75 4.35 4.68 2za0A1 LEU 61 HB2 0.33 -0.06 0.13 -0.04 1.64 2.00 2za0A1 LEU 61 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.51 2za0A1 LEU 61 HG 0.10 0.06 -0.17 -0.04 1.64 1.58 2za0A1 LEU 61 HD13 0.35 -0.01 -0.26 -0.04 0.93 0.96 2za0A1 LEU 61 HD23 0.31 0.01 -0.07 -0.04 0.89 1.09 2za0A1 ASP 62 H -0.19 0.21 0.18 -0.55 8.40 8.05 2za0A1 ASP 62 HA 0.06 0.17 1.05 -0.75 4.63 5.15 2za0A1 ASP 62 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 2za0A1 ASP 62 HB3 0.26 0.01 0.01 -0.04 2.70 2.94 2za0A1 PHE 63 H -0.17 0.74 0.26 -0.55 8.34 8.62 2za0A1 PHE 63 HA -0.25 0.19 0.89 -0.75 4.62 4.70 2za0A1 PHE 63 HB2 -1.52 0.04 0.16 -0.04 3.15 1.79 2za0A1 PHE 63 HB3 -0.58 -0.08 0.10 -0.04 3.06 2.46 2za0A1 PHE 63 HD2 -0.41 0.03 -0.14 -0.04 7.28 6.72 2za0A1 PHE 63 HE2 0.03 0.00 -0.12 -0.04 7.38 7.25 2za0A1 PHE 63 HZ 0.09 0.02 -0.11 -0.04 7.32 7.28 2za0A1 PRO 64 HA -0.29 0.06 0.48 -0.51 4.44 4.19 2za0A1 PRO 64 HB2 0.09 0.08 0.02 -0.04 2.28 2.43 2za0A1 PRO 64 HB3 0.29 0.04 0.09 -0.04 2.02 2.40 2za0A1 PRO 64 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2za0A1 PRO 64 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2za0A1 PRO 64 HD2 -0.13 0.21 0.16 -0.04 3.68 3.87 2za0A1 PRO 64 HD3 0.01 0.10 -0.22 -0.04 3.65 3.51 2za0A1 ALA 65 H -0.07 0.12 -0.15 -0.55 8.40 7.75 2za0A1 ALA 65 HA -0.03 0.10 0.38 -0.75 4.34 4.04 2za0A1 ALA 65 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 2za0A1 MET 66 H -0.19 0.17 -0.33 -0.55 8.47 7.58 2za0A1 MET 66 HA -0.05 0.23 0.85 -0.75 4.52 4.79 2za0A1 MET 66 HB2 -0.09 -0.02 0.03 -0.04 2.15 2.03 2za0A1 MET 66 HB3 0.22 0.01 0.09 -0.04 2.03 2.31 2za0A1 MET 66 HG2 0.02 0.07 -0.09 -0.04 2.63 2.59 2za0A1 MET 66 HG3 0.00 -0.12 -0.20 -0.04 2.56 2.20 2za0A1 MET 66 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 2za0A1 LYS 67 H -0.52 0.22 -0.16 -0.55 8.42 7.41 2za0A1 LYS 67 HA -1.76 -0.01 0.36 -0.75 4.32 2.15 2za0A1 LYS 67 HB2 -0.19 0.15 0.10 -0.04 1.87 1.89 2za0A1 LYS 67 HB3 -0.16 -0.09 0.22 -0.04 1.79 1.72 2za0A1 LYS 67 HG2 -0.13 0.04 -0.31 -0.04 1.46 1.01 2za0A1 LYS 67 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 2za0A1 LYS 67 HD2 0.29 -0.09 0.04 -0.04 1.69 1.89 2za0A1 LYS 67 HD3 -0.02 0.21 0.08 -0.04 1.68 1.91 2za0A1 LYS 67 HE2 0.13 -0.04 -0.01 -0.04 2.99 3.04 2za0A1 LYS 67 HE3 0.15 -0.04 0.01 -0.04 2.99 3.07 2za0A1 PHE 68 H -1.00 0.30 0.04 -0.55 8.34 7.13 2za0A1 PHE 68 HA -0.64 0.14 0.81 -0.75 4.62 4.17 2za0A1 PHE 68 HB2 -0.12 0.04 0.05 -0.04 3.15 3.07 2za0A1 PHE 68 HB3 -0.26 0.10 -0.09 -0.04 3.06 2.77 2za0A1 PHE 68 HD2 -0.14 0.13 -0.31 -0.04 7.28 6.92 2za0A1 PHE 68 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.81 2za0A1 PHE 68 HZ -0.94 0.00 -0.10 -0.04 7.32 6.24 2za0A1 SER 69 H 0.40 0.61 0.41 -0.55 8.46 9.34 2za0A1 SER 69 HA 0.21 0.21 1.06 -0.75 4.49 5.22 2za0A1 SER 69 HB2 0.48 -0.07 0.04 -0.04 3.95 4.36 2za0A1 SER 69 HB3 -0.07 0.07 0.01 -0.04 3.93 3.90 2za0A1 LEU 70 H 0.15 0.69 0.39 -0.55 8.37 9.06 2za0A1 LEU 70 HA 0.11 0.25 1.01 -0.75 4.35 4.98 2za0A1 LEU 70 HB2 0.39 -0.05 0.08 -0.04 1.64 2.01 2za0A1 LEU 70 HB3 0.00 0.02 -0.08 -0.04 1.64 1.55 2za0A1 LEU 70 HG 0.55 -0.05 -0.24 -0.04 1.64 1.86 2za0A1 LEU 70 HD13 0.43 0.01 -0.11 -0.04 0.93 1.21 2za0A1 LEU 70 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 2za0A1 TYR 71 H 0.05 0.62 0.31 -0.55 8.29 8.71 2za0A1 TYR 71 HA 0.10 0.25 1.10 -0.75 4.56 5.24 2za0A1 TYR 71 HB2 -0.03 -0.03 0.20 -0.04 3.06 3.16 2za0A1 TYR 71 HB3 0.01 0.02 -0.02 -0.04 2.98 2.96 2za0A1 TYR 71 HD2 0.09 0.10 -0.09 -0.04 7.15 7.20 2za0A1 TYR 71 HE2 0.16 -0.00 -0.10 -0.04 6.85 6.87 2za0A1 PHE 72 H 0.26 0.61 0.31 -0.55 8.34 8.97 2za0A1 PHE 72 HA -0.06 0.35 1.08 -0.75 4.62 5.24 2za0A1 PHE 72 HB2 -0.07 -0.05 0.20 -0.04 3.15 3.19 2za0A1 PHE 72 HB3 -0.14 0.09 0.00 -0.04 3.06 2.96 2za0A1 PHE 72 HD2 -0.14 0.06 -0.16 -0.04 7.28 7.00 2za0A1 PHE 72 HE2 -0.01 -0.01 -0.17 -0.04 7.38 7.16 2za0A1 PHE 72 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.28 2za0A1 LEU 73 H -0.07 0.67 0.44 -0.55 8.37 8.86 2za0A1 LEU 73 HA 0.02 0.32 1.05 -0.75 4.35 4.99 2za0A1 LEU 73 HB2 -0.19 -0.01 0.08 -0.04 1.64 1.48 2za0A1 LEU 73 HB3 -0.12 0.01 -0.08 -0.04 1.64 1.41 2za0A1 LEU 73 HG 0.04 0.03 -0.34 -0.04 1.64 1.32 2za0A1 LEU 73 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 2za0A1 LEU 73 HD23 0.03 -0.01 -0.35 -0.04 0.89 0.52 2za0A1 ALA 74 H -0.05 0.52 0.40 -0.55 8.40 8.73 2za0A1 ALA 74 HA -0.10 0.16 0.65 -0.75 4.34 4.29 2za0A1 ALA 74 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.25 2za0A1 TYR 75 H 0.11 0.29 0.14 -0.55 8.29 8.28 2za0A1 TYR 75 HA 0.05 0.15 0.79 -0.75 4.56 4.79 2za0A1 TYR 75 HB2 0.03 0.01 0.26 -0.04 3.06 3.31 2za0A1 TYR 75 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 2za0A1 TYR 75 HD2 0.04 0.05 0.05 -0.04 7.15 7.25 2za0A1 TYR 75 HE2 0.05 0.08 -0.08 -0.04 6.85 6.85 2za0A1 GLU 76 H 0.14 0.41 0.17 -0.55 8.60 8.77 2za0A1 GLU 76 HA 0.16 0.14 0.70 -0.75 4.29 4.54 2za0A1 GLU 76 HB2 0.25 -0.00 -0.21 -0.04 2.09 2.09 2za0A1 GLU 76 HB3 0.40 0.01 -0.07 -0.04 1.99 2.29 2za0A1 GLU 76 HG2 0.04 -0.08 -0.64 -0.04 2.34 1.62 2za0A1 GLU 76 HG3 -0.06 0.02 -0.20 -0.04 2.34 2.06 2za0A1 ASP 77 H 0.18 0.18 0.11 -0.55 8.40 8.31 2za0A1 ASP 77 HA 0.09 0.13 0.64 -0.75 4.63 4.73 2za0A1 ASP 77 HB2 0.08 0.09 0.11 -0.04 2.71 2.95 2za0A1 ASP 77 HB3 0.09 -0.00 0.17 -0.04 2.70 2.91 2za0A1 LYS 78 H 0.06 0.24 0.19 -0.55 8.42 8.36 2za0A1 LYS 78 HA 0.04 0.13 0.36 -0.75 4.32 4.10 2za0A1 LYS 78 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 2za0A1 LYS 78 HB3 0.03 -0.06 0.14 -0.04 1.79 1.86 2za0A1 LYS 78 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 2za0A1 LYS 78 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 2za0A1 LYS 78 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2za0A1 LYS 78 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2za0A1 LYS 78 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2za0A1 LYS 78 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2za0A1 ASN 79 H 0.00 0.01 -0.37 -0.55 8.53 7.63 2za0A1 ASN 79 HA -0.06 0.16 0.51 -0.75 4.76 4.62 2za0A1 ASN 79 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.80 2za0A1 ASN 79 HB3 -0.03 0.03 0.06 -0.04 2.79 2.81 2za0A1 ASN 79 HD21 0.00 0.02 -0.00 -0.04 7.03 7.00 2za0A1 ASN 79 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 2za0A1 ASP 80 H -0.06 0.55 -0.34 -0.55 8.40 8.01 2za0A1 ASP 80 HA -0.17 0.10 0.62 -0.75 4.63 4.43 2za0A1 ASP 80 HB2 0.13 0.14 0.07 -0.04 2.71 3.01 2za0A1 ASP 80 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77 2za0A1 ILE 81 H -0.33 0.28 -0.36 -0.55 8.25 7.28 2za0A1 ILE 81 HA -1.61 0.08 0.47 -0.75 4.18 2.37 2za0A1 ILE 81 HB -0.20 0.03 0.13 -0.04 1.89 1.81 2za0A1 ILE 81 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 2za0A1 ILE 81 HG13 -0.15 -0.07 0.02 -0.04 1.21 0.98 2za0A1 ILE 81 HG23 -0.11 0.07 -0.04 -0.04 0.93 0.81 2za0A1 ILE 81 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2za0A1 PRO 82 HA -0.21 0.02 0.37 -0.51 4.44 4.11 2za0A1 PRO 82 HB2 -0.09 -0.07 -0.32 -0.04 2.28 1.76 2za0A1 PRO 82 HB3 -0.12 -0.07 -0.00 -0.04 2.02 1.79 2za0A1 PRO 82 HG2 -0.13 0.09 -0.06 -0.04 2.03 1.89 2za0A1 PRO 82 HG3 -0.38 0.08 0.03 -0.04 2.03 1.72 2za0A1 PRO 82 HD2 -0.38 0.04 0.18 -0.04 3.68 3.47 2za0A1 PRO 82 HD3 -1.68 0.32 0.32 -0.04 3.65 2.57 2za0A1 LYS 83 H -0.09 0.05 0.16 -0.55 8.42 7.99 2za0A1 LYS 83 HA -0.06 0.23 0.52 -0.75 4.32 4.25 2za0A1 LYS 83 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 2za0A1 LYS 83 HB3 -0.04 -0.06 -0.00 -0.04 1.79 1.65 2za0A1 LYS 83 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2za0A1 LYS 83 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 2za0A1 LYS 83 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2za0A1 LYS 83 HD3 -0.05 0.10 -0.03 -0.04 1.68 1.66 2za0A1 LYS 83 HE2 -0.08 0.03 0.00 -0.04 2.99 2.90 2za0A1 LYS 83 HE3 -0.05 -0.07 0.03 -0.04 2.99 2.85 2za0A1 ASP 84 H -0.04 0.03 0.03 -0.55 8.40 7.87 2za0A1 ASP 84 HA -0.01 0.11 0.48 -0.75 4.63 4.45 2za0A1 ASP 84 HB2 -0.02 0.10 0.13 -0.04 2.71 2.89 2za0A1 ASP 84 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.72 2za0A1 LYS 85 H -0.00 0.18 0.22 -0.55 8.42 8.26 2za0A1 LYS 85 HA 0.01 0.18 0.32 -0.75 4.32 4.07 2za0A1 LYS 85 HB2 -0.00 0.07 0.19 -0.04 1.87 2.09 2za0A1 LYS 85 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.83 2za0A1 LYS 85 HG2 -0.00 -0.01 -0.17 -0.04 1.46 1.24 2za0A1 LYS 85 HG3 0.00 0.05 0.08 -0.04 1.46 1.55 2za0A1 LYS 85 HD2 -0.02 0.02 0.06 -0.04 1.69 1.72 2za0A1 LYS 85 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2za0A1 LYS 85 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2za0A1 LYS 85 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 2za0A1 SER 86 H 0.00 0.06 -0.17 -0.55 8.46 7.81 2za0A1 SER 86 HA 0.02 0.12 0.45 -0.75 4.49 4.33 2za0A1 SER 86 HB2 0.00 0.01 0.08 -0.04 3.95 3.99 2za0A1 SER 86 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2za0A1 GLU 87 H 0.01 0.02 -0.24 -0.55 8.60 7.85 2za0A1 GLU 87 HA 0.04 0.08 0.42 -0.75 4.29 4.08 2za0A1 GLU 87 HB2 -0.00 -0.13 0.09 -0.04 2.09 2.01 2za0A1 GLU 87 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 2za0A1 GLU 87 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2za0A1 GLU 87 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 2za0A1 LYS 88 H 0.03 0.78 -0.20 -0.55 8.42 8.48 2za0A1 LYS 88 HA 0.07 0.06 0.37 -0.75 4.32 4.07 2za0A1 LYS 88 HB2 0.00 0.19 -0.18 -0.04 1.87 1.85 2za0A1 LYS 88 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2za0A1 LYS 88 HG2 0.13 -0.12 -0.20 -0.04 1.46 1.22 2za0A1 LYS 88 HG3 0.06 0.08 0.02 -0.04 1.46 1.58 2za0A1 LYS 88 HD2 0.05 -0.11 -0.01 -0.04 1.69 1.57 2za0A1 LYS 88 HD3 0.07 0.08 0.10 -0.04 1.68 1.89 2za0A1 LYS 88 HE2 0.00 0.07 0.02 -0.04 2.99 3.04 2za0A1 LYS 88 HE3 -0.00 0.09 -0.09 -0.04 2.99 2.95 2za0A1 THR 89 H 0.08 0.48 -0.25 -0.55 8.28 8.04 2za0A1 THR 89 HA 0.18 -0.00 0.27 -0.75 4.39 4.09 2za0A1 THR 89 HB 0.06 0.08 0.13 -0.04 4.32 4.55 2za0A1 THR 89 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 2za0A1 ALA 90 H 0.11 0.40 -0.16 -0.55 8.40 8.20 2za0A1 ALA 90 HA 0.10 0.04 0.36 -0.75 4.34 4.07 2za0A1 ALA 90 HB3 0.08 0.01 0.05 -0.04 1.41 1.50 2za0A1 TRP 91 H 0.30 0.36 -0.37 -0.55 7.97 7.71 2za0A1 TRP 91 HA 0.01 0.06 0.53 -0.75 4.62 4.47 2za0A1 TRP 91 HB2 0.00 -0.01 0.10 -0.04 3.23 3.28 2za0A1 TRP 91 HB3 -0.00 0.10 0.19 -0.04 3.23 3.48 2za0A1 TRP 91 HD1 0.01 -0.05 0.01 -0.04 7.22 7.14 2za0A1 TRP 91 HE1 0.01 -0.06 -0.02 -0.04 10.20 10.09 2za0A1 TRP 91 HE3 -0.02 0.05 -0.08 -0.04 7.59 7.49 2za0A1 TRP 91 HZ2 0.01 -0.08 -0.12 -0.04 7.44 7.22 2za0A1 TRP 91 HZ3 -0.01 -0.03 -0.09 -0.04 7.13 6.96 2za0A1 TRP 91 HH2 0.01 -0.06 -0.20 -0.04 7.19 6.89 2za0A1 THR 92 H 0.30 0.67 0.04 -0.55 8.28 8.74 2za0A1 THR 92 HA -0.29 0.00 0.29 -0.75 4.39 3.64 2za0A1 THR 92 HB -0.11 0.07 0.10 -0.04 4.32 4.34 2za0A1 THR 92 HG23 -0.75 -0.03 -0.20 -0.04 1.22 0.20 2za0A1 PHE 93 H 0.09 0.47 -0.24 -0.55 8.34 8.11 2za0A1 PHE 93 HA -0.25 0.09 0.46 -0.75 4.62 4.18 2za0A1 PHE 93 HB2 -0.11 0.10 0.03 -0.04 3.15 3.12 2za0A1 PHE 93 HB3 -0.12 -0.04 0.08 -0.04 3.06 2.94 2za0A1 PHE 93 HD2 -0.15 0.19 0.02 -0.04 7.28 7.31 2za0A1 PHE 93 HE2 -0.06 -0.05 -0.08 -0.04 7.38 7.15 2za0A1 PHE 93 HZ 0.00 -0.06 -0.10 -0.04 7.32 7.12 2za0A1 SER 94 H -0.16 0.45 -0.58 -0.55 8.46 7.62 2za0A1 SER 94 HA -0.06 0.13 0.85 -0.75 4.49 4.67 2za0A1 SER 94 HB2 -0.06 -0.10 0.15 -0.04 3.95 3.91 2za0A1 SER 94 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 2za0A1 ARG 95 H -0.34 0.33 -0.12 -0.55 8.46 7.78 2za0A1 ARG 95 HA -0.32 0.01 0.68 -0.75 4.34 3.95 2za0A1 ARG 95 HB2 -0.39 0.11 0.09 -0.04 1.90 1.67 2za0A1 ARG 95 HB3 -0.32 0.05 -0.04 -0.04 1.80 1.45 2za0A1 ARG 95 HG2 -1.23 0.11 -0.05 -0.04 1.67 0.47 2za0A1 ARG 95 HG3 -0.98 -0.10 -0.08 -0.04 1.67 0.47 2za0A1 ARG 95 HD2 -1.49 -0.08 -0.08 -0.04 3.22 1.53 2za0A1 ARG 95 HD3 -0.53 -0.03 0.03 -0.04 3.22 2.65 2za0A1 LYS 96 H -0.12 0.05 0.13 -0.55 8.42 7.94 2za0A1 LYS 96 HA -0.05 0.13 0.54 -0.75 4.32 4.18 2za0A1 LYS 96 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.87 2za0A1 LYS 96 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2za0A1 LYS 96 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2za0A1 LYS 96 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.41 2za0A1 LYS 96 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2za0A1 LYS 96 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2za0A1 LYS 96 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2za0A1 LYS 96 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 2za0A1 ALA 97 H -0.01 0.40 0.24 -0.55 8.40 8.48 2za0A1 ALA 97 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 2za0A1 ALA 97 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 2za0A1 THR 98 H -0.02 0.59 0.00 -0.55 8.28 8.29 2za0A1 THR 98 HA -0.03 0.23 1.11 -0.75 4.39 4.94 2za0A1 THR 98 HB 0.06 -0.08 0.06 -0.04 4.32 4.32 2za0A1 THR 98 HG23 -0.12 0.05 -0.18 -0.04 1.22 0.93 2za0A1 LEU 99 H -0.08 0.67 0.41 -0.55 8.37 8.83 2za0A1 LEU 99 HA -0.15 0.17 0.96 -0.75 4.35 4.58 2za0A1 LEU 99 HB2 -0.18 0.07 0.05 -0.04 1.64 1.54 2za0A1 LEU 99 HB3 -0.28 -0.11 0.13 -0.04 1.64 1.33 2za0A1 LEU 99 HG -0.31 -0.02 -0.07 -0.04 1.64 1.20 2za0A1 LEU 99 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.79 2za0A1 LEU 99 HD23 -0.55 -0.02 -0.09 -0.04 0.89 0.20 2za0A1 GLU 100 H -0.24 0.75 0.30 -0.55 8.60 8.86 2za0A1 GLU 100 HA -0.86 0.17 0.82 -0.75 4.29 3.66 2za0A1 GLU 100 HB2 -0.51 0.04 -0.10 -0.04 2.09 1.47 2za0A1 GLU 100 HB3 -0.27 -0.04 0.03 -0.04 1.99 1.67 2za0A1 GLU 100 HG2 -0.35 -0.03 -0.40 -0.04 2.34 1.52 2za0A1 GLU 100 HG3 -0.95 0.00 -0.14 -0.04 2.34 1.21 2za0A1 LEU 101 H -0.26 0.77 0.33 -0.55 8.37 8.66 2za0A1 LEU 101 HA -0.16 0.30 0.97 -0.75 4.35 4.70 2za0A1 LEU 101 HB2 0.05 -0.05 0.20 -0.04 1.64 1.79 2za0A1 LEU 101 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 2za0A1 LEU 101 HG -0.22 0.13 -0.10 -0.04 1.64 1.40 2za0A1 LEU 101 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.57 2za0A1 LEU 101 HD23 -0.29 0.01 -0.21 -0.04 0.89 0.36 2za0A1 THR 102 H -0.10 0.64 0.34 -0.55 8.28 8.61 2za0A1 THR 102 HA 0.10 0.21 0.88 -0.75 4.39 4.81 2za0A1 THR 102 HB -0.14 -0.06 0.08 -0.04 4.32 4.16 2za0A1 THR 102 HG23 -0.15 -0.00 -0.21 -0.04 1.22 0.81 2za0A1 HIS 103 H 0.37 0.81 0.38 -0.55 8.41 9.42 2za0A1 HIS 103 HA 0.23 0.30 1.02 -0.75 4.63 5.42 2za0A1 HIS 103 HB2 0.36 -0.03 -0.08 -0.04 3.26 3.47 2za0A1 HIS 103 HB3 0.50 -0.04 0.16 -0.04 3.20 3.78 2za0A1 HIS 103 HD2 0.24 0.21 -0.03 -0.04 6.97 7.35 2za0A1 HIS 103 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.73 2za0A1 ASN 104 H 0.24 0.23 0.12 -0.55 8.53 8.58 2za0A1 ASN 104 HA 0.02 0.18 0.86 -0.75 4.76 5.06 2za0A1 ASN 104 HB2 0.17 -0.06 0.19 -0.04 2.88 3.14 2za0A1 ASN 104 HB3 0.06 0.12 0.09 -0.04 2.79 3.02 2za0A1 ASN 104 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.94 2za0A1 ASN 104 HD22 0.22 -0.02 0.01 -0.04 7.74 7.91 2za0A1 TRP 105 H -0.02 0.54 0.27 -0.55 7.97 8.21 2za0A1 TRP 105 HA -0.43 -0.10 0.28 -0.75 4.62 3.62 2za0A1 TRP 105 HB2 -0.02 0.09 0.12 -0.04 3.23 3.37 2za0A1 TRP 105 HB3 -0.02 -0.04 0.03 -0.04 3.23 3.15 2za0A1 TRP 105 HD1 -0.39 -0.01 -0.17 -0.04 7.22 6.61 2za0A1 TRP 105 HE1 0.07 -0.02 -0.35 -0.04 10.20 9.85 2za0A1 TRP 105 HE3 0.01 0.05 0.00 -0.04 7.59 7.61 2za0A1 TRP 105 HZ2 -0.02 -0.05 -0.14 -0.04 7.44 7.19 2za0A1 TRP 105 HZ3 0.00 0.05 0.03 -0.04 7.13 7.17 2za0A1 TRP 105 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.07 2za0A1 GLY 106 H 0.18 0.06 0.16 -0.55 8.43 8.28 2za0A1 GLY 106 HA2 0.11 -0.02 0.38 -0.51 4.01 3.97 2za0A1 GLY 106 HA3 0.12 0.25 0.63 -0.51 4.01 4.50 2za0A1 THR 107 H 0.16 0.50 -0.15 -0.55 8.28 8.25 2za0A1 THR 107 HA 0.05 0.05 0.41 -0.75 4.39 4.15 2za0A1 THR 107 HB 0.01 -0.04 0.06 -0.04 4.32 4.32 2za0A1 THR 107 HG23 0.09 0.04 0.04 -0.04 1.22 1.34 2za0A1 GLU 108 H 0.21 0.01 -0.14 -0.55 8.60 8.14 2za0A1 GLU 108 HA 0.05 0.09 0.27 -0.75 4.29 3.96 2za0A1 GLU 108 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 2za0A1 GLU 108 HB3 0.07 0.08 0.23 -0.04 1.99 2.33 2za0A1 GLU 108 HG2 0.07 0.09 -0.20 -0.04 2.34 2.26 2za0A1 GLU 108 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.28 2za0A1 ASP 109 H 0.07 0.34 -0.46 -0.55 8.40 7.79 2za0A1 ASP 109 HA 0.02 0.20 0.85 -0.75 4.63 4.95 2za0A1 ASP 109 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 2za0A1 ASP 109 HB3 0.02 -0.02 0.16 -0.04 2.70 2.83 2za0A1 ASP 110 H 0.02 0.48 -0.20 -0.55 8.40 8.15 2za0A1 ASP 110 HA 0.01 0.09 0.88 -0.75 4.63 4.85 2za0A1 ASP 110 HB2 0.02 0.05 0.04 -0.04 2.71 2.77 2za0A1 ASP 110 HB3 -0.00 0.08 0.26 -0.04 2.70 3.00 2za0A1 GLU 111 H -0.00 0.22 0.09 -0.55 8.60 8.36 2za0A1 GLU 111 HA -0.01 0.15 0.34 -0.75 4.29 4.02 2za0A1 GLU 111 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 2za0A1 GLU 111 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2za0A1 GLU 111 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 2za0A1 GLU 111 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2za0A1 THR 112 H -0.02 -0.01 -0.42 -0.55 8.28 7.28 2za0A1 THR 112 HA -0.02 0.21 0.74 -0.75 4.39 4.57 2za0A1 THR 112 HB -0.02 0.01 0.12 -0.04 4.32 4.39 2za0A1 THR 112 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.12 2za0A1 GLN 113 H -0.04 0.46 -0.18 -0.55 8.47 8.17 2za0A1 GLN 113 HA -0.09 0.14 0.87 -0.75 4.36 4.53 2za0A1 GLN 113 HB2 -0.06 -0.09 0.04 -0.04 2.15 1.99 2za0A1 GLN 113 HB3 -0.08 0.18 0.18 -0.04 2.02 2.26 2za0A1 GLN 113 HG2 -0.21 0.01 0.04 -0.04 2.40 2.20 2za0A1 GLN 113 HG3 -0.14 -0.05 0.00 -0.04 2.39 2.16 2za0A1 GLN 113 HE21 -1.68 -0.13 -0.27 -0.04 6.97 4.85 2za0A1 GLN 113 HE22 -0.93 0.06 -0.21 -0.04 7.69 6.58 2za0A1 SER 114 H -0.17 0.31 0.21 -0.55 8.46 8.26 2za0A1 SER 114 HA -0.19 -0.00 0.43 -0.75 4.49 3.97 2za0A1 SER 114 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 2za0A1 SER 114 HB3 -0.06 0.14 -0.08 -0.04 3.93 3.89 2za0A1 TYR 115 H -0.05 0.09 0.15 -0.55 8.29 7.92 2za0A1 TYR 115 HA 0.02 0.13 0.77 -0.75 4.56 4.72 2za0A1 TYR 115 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.99 2za0A1 TYR 115 HB3 0.02 0.05 0.08 -0.04 2.98 3.09 2za0A1 TYR 115 HD2 0.04 -0.04 -0.05 -0.04 7.15 7.06 2za0A1 TYR 115 HE2 0.06 0.03 -0.40 -0.04 6.85 6.49 2za0A1 HIS 116 H 0.25 0.15 0.19 -0.55 8.41 8.46 2za0A1 HIS 116 HA -0.04 0.16 0.73 -0.75 4.63 4.73 2za0A1 HIS 116 HB2 0.01 0.07 0.03 -0.04 3.26 3.33 2za0A1 HIS 116 HB3 0.04 -0.01 0.15 -0.04 3.20 3.34 2za0A1 HIS 116 HD2 -0.03 0.04 -0.02 -0.04 6.97 6.91 2za0A1 HIS 116 HE1 -0.04 0.49 -0.13 -0.04 7.75 8.03 2za0A1 ASN 117 H -0.46 0.18 0.12 -0.55 8.53 7.82 2za0A1 ASN 117 HA -0.03 0.14 0.45 -0.75 4.76 4.57 2za0A1 ASN 117 HB2 -0.15 -0.05 0.06 -0.04 2.88 2.70 2za0A1 ASN 117 HB3 -0.29 0.08 -0.18 -0.04 2.79 2.35 2za0A1 ASN 117 HD21 -0.25 -0.04 -0.01 -0.04 7.03 6.68 2za0A1 ASN 117 HD22 -0.10 0.48 0.08 -0.04 7.74 8.15 2za0A1 GLY 118 H -0.87 0.06 -0.29 -0.55 8.43 6.78 2za0A1 GLY 118 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 2za0A1 GLY 118 HA3 0.02 0.20 0.52 -0.51 4.01 4.25 2za0A1 ASN 119 H -0.53 -0.03 -0.36 -0.55 8.53 7.07 2za0A1 ASN 119 HA -0.34 0.24 0.91 -0.75 4.76 4.80 2za0A1 ASN 119 HB2 -1.13 -0.04 -0.00 -0.04 2.88 1.67 2za0A1 ASN 119 HB3 -1.01 -0.03 0.13 -0.04 2.79 1.84 2za0A1 ASN 119 HD21 -0.92 0.46 0.19 -0.04 7.03 6.72 2za0A1 ASN 119 HD22 -1.72 -0.12 0.02 -0.04 7.74 5.89 2za0A1 SER 120 H -0.18 0.13 -0.17 -0.55 8.46 7.69 2za0A1 SER 120 HA -0.01 0.16 0.65 -0.75 4.49 4.53 2za0A1 SER 120 HB2 0.05 -0.00 0.07 -0.04 3.95 4.02 2za0A1 SER 120 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.82 2za0A1 ASP 121 H 0.03 0.11 0.05 -0.55 8.40 8.05 2za0A1 ASP 121 HA 0.02 -0.10 0.39 -0.75 4.63 4.19 2za0A1 ASP 121 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 2za0A1 ASP 121 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 2za0A1 PRO 122 HA -0.00 -0.09 0.42 -0.51 4.44 4.26 2za0A1 PRO 122 HB2 -0.02 0.09 0.02 -0.04 2.28 2.32 2za0A1 PRO 122 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 2za0A1 PRO 122 HG2 -0.13 0.01 0.16 -0.04 2.03 2.03 2za0A1 PRO 122 HG3 -0.12 0.00 0.10 -0.04 2.03 1.97 2za0A1 PRO 122 HD2 -0.64 0.05 0.33 -0.04 3.68 3.38 2za0A1 PRO 122 HD3 -0.19 0.08 0.16 -0.04 3.65 3.66 2za0A1 ARG 123 H 0.02 -0.01 0.03 -0.55 8.46 7.95 2za0A1 ARG 123 HA 0.05 0.24 0.45 -0.75 4.34 4.33 2za0A1 ARG 123 HB2 -0.01 -0.10 -0.01 -0.04 1.90 1.74 2za0A1 ARG 123 HB3 -0.04 0.13 0.02 -0.04 1.80 1.86 2za0A1 ARG 123 HG2 -0.03 0.02 -0.68 -0.04 1.67 0.94 2za0A1 ARG 123 HG3 -0.00 -0.16 -0.32 -0.04 1.67 1.14 2za0A1 ARG 123 HD2 -0.09 0.09 -0.10 -0.04 3.22 3.09 2za0A1 ARG 123 HD3 -0.04 0.01 -0.21 -0.04 3.22 2.94 2za0A1 GLY 124 H -0.01 0.61 0.15 -0.55 8.43 8.63 2za0A1 GLY 124 HA2 0.01 0.02 0.47 -0.51 4.01 4.01 2za0A1 GLY 124 HA3 0.05 -0.06 0.40 -0.51 4.01 3.89 2za0A1 PHE 125 H 0.17 0.08 0.15 -0.55 8.34 8.19 2za0A1 PHE 125 HA -0.07 0.01 0.56 -0.75 4.62 4.37 2za0A1 PHE 125 HB2 -0.05 -0.01 0.12 -0.04 3.15 3.17 2za0A1 PHE 125 HB3 -0.04 0.00 0.06 -0.04 3.06 3.04 2za0A1 PHE 125 HD2 -0.04 0.08 -0.11 -0.04 7.28 7.17 2za0A1 PHE 125 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 2za0A1 PHE 125 HZ -0.03 -0.05 -0.29 -0.04 7.32 6.91 2za0A1 GLY 126 H -0.87 0.01 0.20 -0.55 8.43 7.23 2za0A1 GLY 126 HA2 -0.43 0.25 0.89 -0.51 4.01 4.22 2za0A1 GLY 126 HA3 -0.39 -0.00 0.30 -0.51 4.01 3.41 2za0A1 HIS 127 H -1.04 0.18 0.24 -0.55 8.41 7.24 2za0A1 HIS 127 HA -0.15 0.13 0.58 -0.75 4.63 4.44 2za0A1 HIS 127 HB2 0.28 0.12 -0.03 -0.04 3.26 3.59 2za0A1 HIS 127 HB3 0.28 0.13 -0.22 -0.04 3.20 3.35 2za0A1 HIS 127 HD2 0.12 0.00 -0.52 -0.04 6.97 6.53 2za0A1 HIS 127 HE1 0.16 0.01 -0.09 -0.04 7.75 7.78 2za0A1 ILE 128 H 0.34 0.44 0.34 -0.55 8.25 8.83 2za0A1 ILE 128 HA 0.18 0.17 0.81 -0.75 4.18 4.59 2za0A1 ILE 128 HB 0.16 0.03 0.10 -0.04 1.89 2.14 2za0A1 ILE 128 HG12 0.30 0.03 0.02 -0.04 1.49 1.80 2za0A1 ILE 128 HG13 0.24 -0.03 -0.13 -0.04 1.21 1.24 2za0A1 ILE 128 HG23 0.21 -0.00 -0.04 -0.04 0.93 1.06 2za0A1 ILE 128 HD13 0.21 -0.00 -0.11 -0.04 0.88 0.94 2za0A1 GLY 129 H 0.15 0.27 0.16 -0.55 8.43 8.47 2za0A1 GLY 129 HA2 0.10 0.21 0.99 -0.51 4.01 4.80 2za0A1 GLY 129 HA3 0.12 -0.00 0.21 -0.51 4.01 3.83 2za0A1 ILE 130 H 0.04 0.78 0.27 -0.55 8.25 8.79 2za0A1 ILE 130 HA 0.09 0.11 0.88 -0.75 4.18 4.51 2za0A1 ILE 130 HB 0.09 0.01 0.11 -0.04 1.89 2.07 2za0A1 ILE 130 HG12 0.25 0.06 -0.12 -0.04 1.49 1.64 2za0A1 ILE 130 HG13 0.16 -0.13 -0.42 -0.04 1.21 0.78 2za0A1 ILE 130 HG23 0.09 0.01 -0.14 -0.04 0.93 0.85 2za0A1 ILE 130 HD13 0.24 0.01 -0.10 -0.04 0.88 0.99 2za0A1 ALA 131 H 0.00 0.18 0.18 -0.55 8.40 8.21 2za0A1 ALA 131 HA -0.01 0.21 0.84 -0.75 4.34 4.62 2za0A1 ALA 131 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2za0A1 VAL 132 H -0.03 0.77 0.43 -0.55 8.24 8.86 2za0A1 VAL 132 HA -0.05 0.25 0.90 -0.75 4.13 4.48 2za0A1 VAL 132 HB -0.04 -0.04 0.01 -0.04 2.12 2.01 2za0A1 VAL 132 HG13 0.02 0.04 -0.26 -0.04 0.97 0.73 2za0A1 VAL 132 HG23 -0.04 -0.01 -0.40 -0.04 0.95 0.46 2za0A1 PRO 133 HA -0.02 0.11 0.63 -0.51 4.44 4.66 2za0A1 PRO 133 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2za0A1 PRO 133 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 2za0A1 PRO 133 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 2za0A1 PRO 133 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2za0A1 PRO 133 HD2 -0.04 0.14 0.22 -0.04 3.68 3.95 2za0A1 PRO 133 HD3 -0.04 0.19 0.13 -0.04 3.65 3.88 2za0A1 ASP 134 H -0.03 0.21 -0.23 -0.55 8.40 7.80 2za0A1 ASP 134 HA 0.02 0.17 0.81 -0.75 4.63 4.88 2za0A1 ASP 134 HB2 0.01 0.15 -0.25 -0.04 2.71 2.58 2za0A1 ASP 134 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2za0A1 VAL 135 H -0.04 0.27 0.03 -0.55 8.24 7.95 2za0A1 VAL 135 HA -0.10 0.10 0.33 -0.75 4.13 3.70 2za0A1 VAL 135 HB -0.39 0.00 0.08 -0.04 2.12 1.77 2za0A1 VAL 135 HG13 -0.23 0.02 -0.17 -0.04 0.97 0.55 2za0A1 VAL 135 HG23 -0.10 0.06 -0.11 -0.04 0.95 0.77 2za0A1 TYR 136 H 0.01 0.09 -0.17 -0.55 8.29 7.67 2za0A1 TYR 136 HA -0.02 0.12 0.38 -0.75 4.56 4.29 2za0A1 TYR 136 HB2 -0.03 -0.03 0.07 -0.04 3.06 3.04 2za0A1 TYR 136 HB3 -0.03 0.06 -0.02 -0.04 2.98 2.95 2za0A1 TYR 136 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 2za0A1 TYR 136 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 2za0A1 SER 137 H 0.05 0.08 -0.15 -0.55 8.46 7.90 2za0A1 SER 137 HA -0.01 0.10 0.46 -0.75 4.49 4.28 2za0A1 SER 137 HB2 -0.04 0.05 0.04 -0.04 3.95 3.97 2za0A1 SER 137 HB3 0.00 -0.00 0.07 -0.04 3.93 3.95 2za0A1 ALA 138 H -0.11 0.43 -0.24 -0.55 8.40 7.93 2za0A1 ALA 138 HA -0.38 0.08 0.43 -0.75 4.34 3.72 2za0A1 ALA 138 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 2za0A1 CYS 139 H -0.12 0.58 -0.15 -0.55 8.50 8.25 2za0A1 CYS 139 HA 0.18 0.04 0.48 -0.75 4.58 4.52 2za0A1 CYS 139 HB2 0.02 0.06 0.11 -0.04 2.97 3.13 2za0A1 CYS 139 HB3 0.24 -0.06 0.02 -0.04 2.97 3.13 2za0A1 LYS 140 H -0.04 0.47 -0.19 -0.55 8.42 8.10 2za0A1 LYS 140 HA 0.02 0.02 0.52 -0.75 4.32 4.12 2za0A1 LYS 140 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2za0A1 LYS 140 HB3 -0.03 0.09 0.14 -0.04 1.79 1.96 2za0A1 LYS 140 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.30 2za0A1 LYS 140 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2za0A1 LYS 140 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2za0A1 LYS 140 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2za0A1 LYS 140 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2za0A1 LYS 140 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2za0A1 ARG 141 H -0.14 0.46 -0.21 -0.55 8.46 8.02 2za0A1 ARG 141 HA -0.02 0.01 0.47 -0.75 4.34 4.05 2za0A1 ARG 141 HB2 -0.10 -0.04 0.10 -0.04 1.90 1.82 2za0A1 ARG 141 HB3 -0.30 0.18 0.16 -0.04 1.80 1.80 2za0A1 ARG 141 HG2 -0.01 0.05 -0.25 -0.04 1.67 1.41 2za0A1 ARG 141 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 2za0A1 ARG 141 HD2 -0.05 -0.07 0.00 -0.04 3.22 3.07 2za0A1 ARG 141 HD3 -0.10 0.02 0.00 -0.04 3.22 3.10 2za0A1 PHE 142 H -0.21 0.43 -0.09 -0.55 8.34 7.91 2za0A1 PHE 142 HA 0.02 0.07 0.46 -0.75 4.62 4.41 2za0A1 PHE 142 HB2 0.20 0.05 0.09 -0.04 3.15 3.44 2za0A1 PHE 142 HB3 -0.08 -0.07 -0.03 -0.04 3.06 2.84 2za0A1 PHE 142 HD2 -0.05 -0.04 -0.09 -0.04 7.28 7.06 2za0A1 PHE 142 HE2 -0.08 0.10 -0.12 -0.04 7.38 7.24 2za0A1 PHE 142 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 2za0A1 GLU 143 H 0.27 0.53 -0.29 -0.55 8.60 8.57 2za0A1 GLU 143 HA 0.30 0.06 0.40 -0.75 4.29 4.30 2za0A1 GLU 143 HB2 0.08 0.18 0.22 -0.04 2.09 2.53 2za0A1 GLU 143 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 2za0A1 GLU 143 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.17 2za0A1 GLU 143 HG3 0.09 0.10 0.08 -0.04 2.34 2.57 2za0A1 GLU 144 H 0.09 0.46 -0.12 -0.55 8.60 8.48 2za0A1 GLU 144 HA 0.05 0.01 0.40 -0.75 4.29 4.00 2za0A1 GLU 144 HB2 0.04 0.10 0.13 -0.04 2.09 2.31 2za0A1 GLU 144 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 2za0A1 GLU 144 HG2 0.02 -0.07 0.04 -0.04 2.34 2.30 2za0A1 GLU 144 HG3 0.03 0.29 0.15 -0.04 2.34 2.78 2za0A1 LEU 145 H 0.12 0.31 -0.55 -0.55 8.37 7.70 2za0A1 LEU 145 HA 0.06 0.11 0.76 -0.75 4.35 4.53 2za0A1 LEU 145 HB2 0.13 0.03 0.10 -0.04 1.64 1.86 2za0A1 LEU 145 HB3 0.07 -0.08 0.14 -0.04 1.64 1.72 2za0A1 LEU 145 HG 0.07 0.17 -0.00 -0.04 1.64 1.83 2za0A1 LEU 145 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.91 2za0A1 LEU 145 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 2za0A1 GLY 146 H 0.11 0.46 -0.32 -0.55 8.43 8.14 2za0A1 GLY 146 HA2 0.09 0.03 0.29 -0.51 4.01 3.90 2za0A1 GLY 146 HA3 0.06 0.00 0.42 -0.51 4.01 3.99 2za0A1 VAL 147 H 0.14 0.50 -0.09 -0.55 8.24 8.24 2za0A1 VAL 147 HA 0.04 0.01 0.41 -0.75 4.13 3.84 2za0A1 VAL 147 HB 0.01 -0.05 -0.09 -0.04 2.12 1.95 2za0A1 VAL 147 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.46 2za0A1 VAL 147 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2za0A1 LYS 148 H -0.04 0.14 0.18 -0.55 8.42 8.14 2za0A1 LYS 148 HA 0.09 0.10 0.64 -0.75 4.32 4.40 2za0A1 LYS 148 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2za0A1 LYS 148 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 2za0A1 LYS 148 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.32 2za0A1 LYS 148 HG3 0.00 0.04 -0.30 -0.04 1.46 1.16 2za0A1 LYS 148 HD2 0.06 -0.02 0.09 -0.04 1.69 1.78 2za0A1 LYS 148 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2za0A1 LYS 148 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.91 2za0A1 LYS 148 HE3 0.03 0.17 0.00 -0.04 2.99 3.15 2za0A1 PHE 149 H 0.27 0.17 0.14 -0.55 8.34 8.37 2za0A1 PHE 149 HA -0.04 0.13 0.97 -0.75 4.62 4.93 2za0A1 PHE 149 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 2za0A1 PHE 149 HB3 -0.03 -0.06 -0.21 -0.04 3.06 2.72 2za0A1 PHE 149 HD2 0.01 0.13 -0.15 -0.04 7.28 7.23 2za0A1 PHE 149 HE2 0.09 -0.00 -0.13 -0.04 7.38 7.29 2za0A1 PHE 149 HZ 0.19 0.03 0.03 -0.04 7.32 7.53 2za0A1 VAL 150 H -0.06 0.57 0.21 -0.55 8.24 8.41 2za0A1 VAL 150 HA -0.19 0.12 0.67 -0.75 4.13 3.98 2za0A1 VAL 150 HB -0.47 -0.03 -0.08 -0.04 2.12 1.51 2za0A1 VAL 150 HG13 -1.32 -0.00 -0.12 -0.04 0.97 -0.51 2za0A1 VAL 150 HG23 -0.72 -0.01 -0.25 -0.04 0.95 -0.08 2za0A1 LYS 151 H 0.07 0.47 0.23 -0.55 8.42 8.65 2za0A1 LYS 151 HA -0.00 0.10 0.68 -0.75 4.32 4.35 2za0A1 LYS 151 HB2 -0.08 -0.01 -0.19 -0.04 1.87 1.54 2za0A1 LYS 151 HB3 0.21 -0.10 0.07 -0.04 1.79 1.92 2za0A1 LYS 151 HG2 0.04 0.26 -0.10 -0.04 1.46 1.62 2za0A1 LYS 151 HG3 -0.01 -0.12 -0.02 -0.04 1.46 1.27 2za0A1 LYS 151 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 2za0A1 LYS 151 HD3 0.07 -0.17 -0.09 -0.04 1.68 1.45 2za0A1 LYS 151 HE2 0.14 -0.12 -0.06 -0.04 2.99 2.91 2za0A1 LYS 151 HE3 0.14 -0.20 -0.11 -0.04 2.99 2.79 2za0A1 LYS 152 H -0.01 0.10 0.07 -0.55 8.42 8.03 2za0A1 LYS 152 HA -0.03 0.12 0.56 -0.75 4.32 4.22 2za0A1 LYS 152 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.80 2za0A1 LYS 152 HB3 -0.15 -0.06 0.03 -0.04 1.79 1.57 2za0A1 LYS 152 HG2 -1.00 0.05 0.02 -0.04 1.46 0.49 2za0A1 LYS 152 HG3 -0.33 0.00 -0.02 -0.04 1.46 1.07 2za0A1 LYS 152 HD2 -0.26 -0.03 -0.01 -0.04 1.69 1.35 2za0A1 LYS 152 HD3 -0.43 0.05 -0.01 -0.04 1.68 1.25 2za0A1 LYS 152 HE2 -0.14 0.03 -0.02 -0.04 2.99 2.83 2za0A1 LYS 152 HE3 -0.11 -0.05 -0.01 -0.04 2.99 2.77 2za0A1 PRO 153 HA -0.05 0.50 0.25 -0.51 4.44 4.63 2za0A1 PRO 153 HB2 -0.41 -0.04 -0.12 -0.04 2.28 1.68 2za0A1 PRO 153 HB3 -0.32 0.05 -0.19 -0.04 2.02 1.52 2za0A1 PRO 153 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.96 2za0A1 PRO 153 HG3 -0.18 0.05 -0.05 -0.04 2.03 1.81 2za0A1 PRO 153 HD2 -0.13 0.07 0.19 -0.04 3.68 3.77 2za0A1 PRO 153 HD3 0.07 0.16 0.14 -0.04 3.65 3.98 2za0A1 ASP 154 H 0.03 0.04 -0.23 -0.55 8.40 7.69 2za0A1 ASP 154 HA 0.08 0.18 0.83 -0.75 4.63 4.97 2za0A1 ASP 154 HB2 0.07 -0.03 0.02 -0.04 2.71 2.72 2za0A1 ASP 154 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 2za0A1 ASP 155 H 0.00 0.34 -0.36 -0.55 8.40 7.84 2za0A1 ASP 155 HA 0.00 0.09 0.75 -0.75 4.63 4.72 2za0A1 ASP 155 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 2za0A1 ASP 155 HB3 -0.01 0.01 0.04 -0.04 2.70 2.69 2za0A1 GLY 156 H 0.00 0.04 0.13 -0.55 8.43 8.05 2za0A1 GLY 156 HA2 0.00 -0.04 0.31 -0.51 4.01 3.78 2za0A1 GLY 156 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 2za0A1 LYS 157 H 0.01 0.06 0.14 -0.55 8.42 8.08 2za0A1 LYS 157 HA 0.02 0.06 0.58 -0.75 4.32 4.23 2za0A1 LYS 157 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 2za0A1 LYS 157 HB3 0.03 -0.03 0.11 -0.04 1.79 1.85 2za0A1 LYS 157 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2za0A1 LYS 157 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2za0A1 LYS 157 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2za0A1 LYS 157 HD3 0.01 0.03 -0.15 -0.04 1.68 1.54 2za0A1 LYS 157 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2za0A1 LYS 157 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2za0A1 MET 158 H 0.03 0.04 0.13 -0.55 8.47 8.13 2za0A1 MET 158 HA 0.04 -0.00 0.36 -0.75 4.52 4.16 2za0A1 MET 158 HB2 0.07 -0.08 -0.49 -0.04 2.15 1.61 2za0A1 MET 158 HB3 0.07 0.04 0.19 -0.04 2.03 2.29 2za0A1 MET 158 HG2 0.08 -0.04 -0.04 -0.04 2.63 2.59 2za0A1 MET 158 HG3 0.05 0.14 0.01 -0.04 2.56 2.72 2za0A1 MET 158 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.01 2za0A1 LYS 159 H 0.04 -0.05 -0.04 -0.55 8.42 7.82 2za0A1 LYS 159 HA 0.04 0.43 0.51 -0.75 4.32 4.55 2za0A1 LYS 159 HB2 0.05 -0.10 0.09 -0.04 1.87 1.87 2za0A1 LYS 159 HB3 0.08 -0.07 0.04 -0.04 1.79 1.80 2za0A1 LYS 159 HG2 0.04 0.17 -0.28 -0.04 1.46 1.34 2za0A1 LYS 159 HG3 0.03 -0.07 -0.06 -0.04 1.46 1.32 2za0A1 LYS 159 HD2 0.03 -0.10 0.01 -0.04 1.69 1.59 2za0A1 LYS 159 HD3 0.04 0.00 0.04 -0.04 1.68 1.73 2za0A1 LYS 159 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.88 2za0A1 LYS 159 HE3 0.02 -0.09 0.02 -0.04 2.99 2.90 2za0A1 GLY 160 H 0.03 0.60 0.25 -0.55 8.43 8.76 2za0A1 GLY 160 HA2 0.00 -0.17 0.31 -0.51 4.01 3.65 2za0A1 GLY 160 HA3 0.06 0.17 0.76 -0.51 4.01 4.50 2za0A1 LEU 161 H -0.02 0.57 0.00 -0.55 8.37 8.37 2za0A1 LEU 161 HA -0.12 0.08 0.94 -0.75 4.35 4.50 2za0A1 LEU 161 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.48 2za0A1 LEU 161 HB3 0.01 0.25 0.12 -0.04 1.64 1.98 2za0A1 LEU 161 HG -0.28 0.03 -0.13 -0.04 1.64 1.22 2za0A1 LEU 161 HD13 -0.15 0.01 0.01 -0.04 0.93 0.75 2za0A1 LEU 161 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2za0A1 ALA 162 H -0.21 0.47 0.34 -0.55 8.40 8.45 2za0A1 ALA 162 HA 0.01 0.37 0.88 -0.75 4.34 4.85 2za0A1 ALA 162 HB3 0.06 -0.03 0.02 -0.04 1.41 1.42 2za0A1 PHE 163 H 0.13 0.63 0.33 -0.55 8.34 8.87 2za0A1 PHE 163 HA -0.12 0.30 0.95 -0.75 4.62 5.00 2za0A1 PHE 163 HB2 -0.32 -0.10 0.08 -0.04 3.15 2.77 2za0A1 PHE 163 HB3 -0.42 0.04 -0.02 -0.04 3.06 2.62 2za0A1 PHE 163 HD2 -0.15 0.00 -0.25 -0.04 7.28 6.84 2za0A1 PHE 163 HE2 -0.51 0.02 -0.16 -0.04 7.38 6.69 2za0A1 PHE 163 HZ -0.17 -0.02 -0.11 -0.04 7.32 6.98 2za0A1 ILE 164 H -0.09 0.65 0.32 -0.55 8.25 8.59 2za0A1 ILE 164 HA -0.29 0.06 0.99 -0.75 4.18 4.18 2za0A1 ILE 164 HB -0.41 0.10 0.12 -0.04 1.89 1.66 2za0A1 ILE 164 HG12 -0.20 0.07 -0.03 -0.04 1.49 1.29 2za0A1 ILE 164 HG13 -0.10 -0.04 -0.30 -0.04 1.21 0.74 2za0A1 ILE 164 HG23 -0.86 -0.02 -0.19 -0.04 0.93 -0.18 2za0A1 ILE 164 HD13 -0.64 -0.00 -0.14 -0.04 0.88 0.05 2za0A1 GLN 165 H -0.17 0.54 0.25 -0.55 8.47 8.54 2za0A1 GLN 165 HA 0.05 0.31 0.95 -0.75 4.36 4.93 2za0A1 GLN 165 HB2 0.07 -0.08 -0.13 -0.04 2.15 1.97 2za0A1 GLN 165 HB3 0.07 -0.01 -0.27 -0.04 2.02 1.77 2za0A1 GLN 165 HG2 -0.07 0.06 -0.12 -0.04 2.40 2.24 2za0A1 GLN 165 HG3 -0.08 0.02 -0.14 -0.04 2.39 2.14 2za0A1 GLN 165 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 2za0A1 GLN 165 HE22 -0.03 0.02 -0.10 -0.04 7.69 7.54 2za0A1 ASP 166 H -0.06 0.45 0.13 -0.55 8.40 8.37 2za0A1 ASP 166 HA -1.71 0.22 0.69 -0.75 4.63 3.07 2za0A1 ASP 166 HB2 -0.81 0.02 0.13 -0.04 2.71 2.01 2za0A1 ASP 166 HB3 -0.26 0.09 0.01 -0.04 2.70 2.49 2za0A1 PRO 167 HA -0.17 0.19 0.41 -0.51 4.44 4.35 2za0A1 PRO 167 HB2 -0.06 -0.09 -0.05 -0.04 2.28 2.04 2za0A1 PRO 167 HB3 -0.08 0.06 0.05 -0.04 2.02 2.01 2za0A1 PRO 167 HG2 -0.08 0.07 -0.29 -0.04 2.03 1.69 2za0A1 PRO 167 HG3 -0.20 0.14 0.03 -0.04 2.03 1.95 2za0A1 PRO 167 HD2 -0.34 0.03 0.15 -0.04 3.68 3.48 2za0A1 PRO 167 HD3 -1.43 0.18 0.20 -0.04 3.65 2.56 2za0A1 ASP 168 H -0.05 0.02 -0.32 -0.55 8.40 7.51 2za0A1 ASP 168 HA -0.06 0.21 0.76 -0.75 4.63 4.79 2za0A1 ASP 168 HB2 -0.05 -0.04 0.01 -0.04 2.71 2.59 2za0A1 ASP 168 HB3 -0.28 0.08 0.08 -0.04 2.70 2.55 2za0A1 GLY 169 H -0.11 0.49 -0.32 -0.55 8.43 7.95 2za0A1 GLY 169 HA2 0.00 0.09 0.22 -0.51 4.01 3.80 2za0A1 GLY 169 HA3 -0.07 0.17 0.63 -0.51 4.01 4.23 2za0A1 TYR 170 H -0.05 -0.11 -0.23 -0.55 8.29 7.36 2za0A1 TYR 170 HA 0.12 0.14 0.49 -0.75 4.56 4.56 2za0A1 TYR 170 HB2 0.15 -0.14 0.01 -0.04 3.06 3.04 2za0A1 TYR 170 HB3 0.28 0.12 -0.03 -0.04 2.98 3.31 2za0A1 TYR 170 HD2 0.12 -0.00 -0.04 -0.04 7.15 7.19 2za0A1 TYR 170 HE2 -0.07 0.12 -0.04 -0.04 6.85 6.82 2za0A1 TRP 171 H 0.40 0.23 0.26 -0.55 7.97 8.31 2za0A1 TRP 171 HA 0.10 0.25 0.73 -0.75 4.62 4.94 2za0A1 TRP 171 HB2 0.12 0.20 0.28 -0.04 3.23 3.80 2za0A1 TRP 171 HB3 0.18 -0.05 -0.02 -0.04 3.23 3.30 2za0A1 TRP 171 HD1 0.02 0.08 -0.23 -0.04 7.22 7.05 2za0A1 TRP 171 HE1 -0.03 -0.02 -0.04 -0.04 10.20 10.07 2za0A1 TRP 171 HE3 -0.19 -0.01 -0.05 -0.04 7.59 7.30 2za0A1 TRP 171 HZ2 -0.06 -0.02 -0.03 -0.04 7.44 7.29 2za0A1 TRP 171 HZ3 -0.24 -0.02 -0.03 -0.04 7.13 6.79 2za0A1 TRP 171 HH2 -0.11 -0.00 -0.01 -0.04 7.19 7.02 2za0A1 ILE 172 H 0.21 0.70 0.32 -0.55 8.25 8.93 2za0A1 ILE 172 HA 0.25 0.26 0.98 -0.75 4.18 4.92 2za0A1 ILE 172 HB 0.07 -0.07 -0.05 -0.04 1.89 1.80 2za0A1 ILE 172 HG12 0.29 0.00 -0.25 -0.04 1.49 1.49 2za0A1 ILE 172 HG13 0.25 0.02 -0.57 -0.04 1.21 0.87 2za0A1 ILE 172 HG23 0.11 0.01 -0.25 -0.04 0.93 0.76 2za0A1 ILE 172 HD13 0.31 -0.02 -0.21 -0.04 0.88 0.92 2za0A1 GLU 173 H 0.08 0.69 0.43 -0.55 8.60 9.26 2za0A1 GLU 173 HA -0.79 0.24 0.83 -0.75 4.29 3.82 2za0A1 GLU 173 HB2 -0.45 0.01 0.05 -0.04 2.09 1.66 2za0A1 GLU 173 HB3 -0.11 -0.13 0.13 -0.04 1.99 1.83 2za0A1 GLU 173 HG2 -0.37 -0.04 -0.21 -0.04 2.34 1.68 2za0A1 GLU 173 HG3 -1.25 0.13 0.03 -0.04 2.34 1.20 2za0A1 ILE 174 H -0.37 0.76 0.33 -0.55 8.25 8.42 2za0A1 ILE 174 HA -0.03 0.24 0.88 -0.75 4.18 4.52 2za0A1 ILE 174 HB -0.04 -0.08 0.12 -0.04 1.89 1.85 2za0A1 ILE 174 HG12 -0.08 0.05 -0.35 -0.04 1.49 1.07 2za0A1 ILE 174 HG13 0.14 -0.04 -0.15 -0.04 1.21 1.12 2za0A1 ILE 174 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.84 2za0A1 ILE 174 HD13 0.07 0.03 -0.14 -0.04 0.88 0.80 2za0A1 LEU 175 H -0.05 0.63 0.31 -0.55 8.37 8.72 2za0A1 LEU 175 HA -0.09 0.22 1.02 -0.75 4.35 4.74 2za0A1 LEU 175 HB2 -0.05 0.02 -0.00 -0.04 1.64 1.57 2za0A1 LEU 175 HB3 -0.11 0.02 -0.28 -0.04 1.64 1.24 2za0A1 LEU 175 HG -0.01 0.03 -0.16 -0.04 1.64 1.45 2za0A1 LEU 175 HD13 -0.02 0.04 -0.29 -0.04 0.93 0.62 2za0A1 LEU 175 HD23 -0.01 -0.03 -0.29 -0.04 0.89 0.52 2za0A1 ASN 176 H -0.04 0.30 0.13 -0.55 8.53 8.38 2za0A1 ASN 176 HA -0.02 0.45 0.87 -0.75 4.76 5.31 2za0A1 ASN 176 HB2 -0.02 -0.10 -0.03 -0.04 2.88 2.68 2za0A1 ASN 176 HB3 -0.01 0.03 0.20 -0.04 2.79 2.97 2za0A1 ASN 176 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 2za0A1 ASN 176 HD22 0.04 -0.11 0.07 -0.04 7.74 7.70 2za0A1 PRO 177 HA 0.00 0.07 0.38 -0.51 4.44 4.38 2za0A1 PRO 177 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 2za0A1 PRO 177 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 2za0A1 PRO 177 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 2za0A1 PRO 177 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2za0A1 PRO 177 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 2za0A1 PRO 177 HD3 -0.01 0.25 0.21 -0.04 3.65 4.05 2za0A1 ASN 178 H 0.00 0.14 -0.29 -0.55 8.53 7.84 2za0A1 ASN 178 HA 0.01 0.14 0.50 -0.75 4.76 4.65 2za0A1 ASN 178 HB2 0.01 0.03 0.03 -0.04 2.88 2.90 2za0A1 ASN 178 HB3 0.01 0.03 0.14 -0.04 2.79 2.92 2za0A1 ASN 178 HD21 0.00 0.02 -0.04 -0.04 7.03 6.98 2za0A1 ASN 178 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 2za0A1 LYS 179 H 0.01 0.49 -0.28 -0.55 8.42 8.08 2za0A1 LYS 179 HA 0.02 0.20 0.96 -0.75 4.32 4.75 2za0A1 LYS 179 HB2 0.03 0.03 0.08 -0.04 1.87 1.96 2za0A1 LYS 179 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 2za0A1 LYS 179 HG2 0.03 0.09 -0.05 -0.04 1.46 1.48 2za0A1 LYS 179 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.11 2za0A1 LYS 179 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 2za0A1 LYS 179 HD3 0.06 0.03 0.02 -0.04 1.68 1.76 2za0A1 LYS 179 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 2za0A1 LYS 179 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 2za0A1 ILE 180 H 0.01 0.23 -0.06 -0.55 8.25 7.88 2za0A1 ILE 180 HA 0.02 0.20 0.31 -0.75 4.18 3.96 2za0A1 ILE 180 HB 0.02 0.05 0.09 -0.04 1.89 2.00 2za0A1 ILE 180 HG12 0.00 0.10 -0.01 -0.04 1.49 1.54 2za0A1 ILE 180 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 2za0A1 ILE 180 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 2za0A1 ILE 180 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 2za0A1 ALA 181 H 0.02 0.13 -0.27 -0.55 8.40 7.73 2za0A1 ALA 181 HA 0.02 0.07 0.34 -0.75 4.34 4.02 2za0A1 ALA 181 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2za0A1 THR 182 H 0.02 0.27 -0.54 -0.55 8.28 7.49 2za0A1 THR 182 HA 0.02 0.16 0.76 -0.75 4.39 4.57 2za0A1 THR 182 HB 0.02 -0.02 0.20 -0.04 4.32 4.47 2za0A1 THR 182 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2za0A1 ILE 183 H 0.02 0.34 -0.72 -0.55 8.25 7.34 2za0A1 ILE 183 HA 0.03 0.11 0.16 -0.75 4.18 3.72 2za0A1 ILE 183 HB 0.02 0.07 -0.28 -0.04 1.89 1.67 2za0A1 ILE 183 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 2za0A1 ILE 183 HG13 0.02 0.04 -0.06 -0.04 1.21 1.17 2za0A1 ILE 183 HG23 0.03 -0.01 0.09 -0.04 0.93 1.00 2za0A1 ILE 183 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83