============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 5 1.040 58.766 71.213 65.906 -99.200 -91.000 TRP6 5 1.020 57.469 69.269 66.265 -99.200 -91.000 PHE 8 1.000 45.467 74.711 60.291 -99.200 -91.000 PHE 13 1.000 49.776 70.162 62.545 -99.200 -91.000 PHE 15 1.000 58.093 65.444 54.974 -99.200 -91.000 HIS 21 0.900 59.299 50.087 62.119 -99.200 -91.000 TRP 22 1.040 51.958 54.317 62.303 -99.200 -91.000 TRP6 22 1.020 51.685 54.053 64.635 -99.200 -91.000 HIS 40 0.900 41.279 65.706 64.613 -99.200 -91.000 PHE 47 1.000 49.923 73.810 58.630 -99.200 -91.000 TRP 60 1.040 54.634 55.282 58.117 -99.200 -91.000 TRP6 60 1.020 52.966 53.739 57.470 -99.200 -91.000 TRP 72 1.040 39.466 53.114 60.864 -99.200 -91.000 TRP6 72 1.020 41.527 52.555 59.849 -99.200 -91.000 PHE 73 1.000 40.402 53.234 69.053 -99.200 -91.000 TRP 74 1.040 42.790 60.776 64.571 -99.200 -91.000 TRP6 74 1.020 44.064 60.548 62.592 -99.200 -91.000 TYR 82 0.840 39.176 65.392 56.923 -99.200 -91.000 TRP 85 1.040 39.079 56.497 55.044 -99.200 -91.000 TRP6 85 1.020 41.080 55.551 55.880 -99.200 -91.000 TRP 109 1.040 44.134 60.601 54.874 -99.200 -91.000 TRP6 109 1.020 42.935 60.705 56.909 -99.200 -91.000 HIS 116 0.900 54.638 48.360 53.024 -99.200 -91.000 HIS 118 0.900 55.350 54.706 53.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2py2E1 CYS 4 HA -0.03 -0.08 0.11 -0.75 4.58 3.83 2py2E1 CYS 4 HB2 0.14 0.05 -0.17 -0.04 2.97 2.96 2py2E1 CYS 4 HB3 0.16 0.05 -0.19 -0.04 2.97 2.95 2py2E1 PRO 5 HA -0.01 0.02 0.46 -0.51 4.44 4.40 2py2E1 PRO 5 HB2 -0.09 -0.02 -0.03 -0.04 2.28 2.10 2py2E1 PRO 5 HB3 -0.19 0.03 0.08 -0.04 2.02 1.90 2py2E1 PRO 5 HG2 -1.00 -0.02 -0.02 -0.04 2.03 0.95 2py2E1 PRO 5 HG3 -0.93 0.11 -0.00 -0.04 2.03 1.16 2py2E1 PRO 5 HD2 -0.21 0.07 0.08 -0.04 3.68 3.58 2py2E1 PRO 5 HD3 -0.25 0.11 0.08 -0.04 3.65 3.55 2py2E1 THR 6 H 0.07 0.07 0.15 -0.55 8.28 8.03 2py2E1 THR 6 HA 0.10 0.07 0.40 -0.75 4.39 4.20 2py2E1 THR 6 HB 0.15 -0.10 0.10 -0.04 4.32 4.43 2py2E1 THR 6 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2py2E1 ASP 7 H 0.29 0.02 -0.06 -0.55 8.40 8.11 2py2E1 ASP 7 HA 0.10 0.23 0.89 -0.75 4.63 5.11 2py2E1 ASP 7 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 2py2E1 ASP 7 HB3 -0.02 0.01 0.22 -0.04 2.70 2.86 2py2E1 TRP 8 H 0.46 0.74 -0.21 -0.55 7.97 8.42 2py2E1 TRP 8 HA 0.09 0.22 0.87 -0.75 4.62 5.06 2py2E1 TRP 8 HB2 0.05 0.08 -0.06 -0.04 3.23 3.26 2py2E1 TRP 8 HB3 0.08 -0.09 -0.11 -0.04 3.23 3.07 2py2E1 TRP 8 HD1 0.03 -0.12 -0.28 -0.04 7.22 6.80 2py2E1 TRP 8 HE1 0.01 -0.05 -0.13 -0.04 10.20 9.99 2py2E1 TRP 8 HE3 0.02 -0.04 -0.70 -0.04 7.59 6.83 2py2E1 TRP 8 HZ2 -0.01 -0.01 -0.09 -0.04 7.44 7.28 2py2E1 TRP 8 HZ3 -0.05 -0.06 -0.40 -0.04 7.13 6.58 2py2E1 TRP 8 HH2 -0.03 -0.02 -0.18 -0.04 7.19 6.91 2py2E1 LYS 9 H 0.35 0.65 0.38 -0.55 8.42 9.24 2py2E1 LYS 9 HA 0.26 0.17 0.89 -0.75 4.32 4.89 2py2E1 LYS 9 HB2 0.19 0.06 0.11 -0.04 1.87 2.19 2py2E1 LYS 9 HB3 0.58 -0.05 -0.05 -0.04 1.79 2.23 2py2E1 LYS 9 HG2 0.15 0.06 -0.01 -0.04 1.46 1.62 2py2E1 LYS 9 HG3 0.08 -0.01 -0.03 -0.04 1.46 1.47 2py2E1 LYS 9 HD2 0.59 0.00 -0.05 -0.04 1.69 2.19 2py2E1 LYS 9 HD3 0.29 -0.07 0.10 -0.04 1.68 1.97 2py2E1 LYS 9 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.07 2py2E1 LYS 9 HE3 0.21 -0.03 0.02 -0.04 2.99 3.15 2py2E1 MET 10 H 0.24 0.16 0.16 -0.55 8.47 8.49 2py2E1 MET 10 HA 0.27 0.28 0.92 -0.75 4.52 5.23 2py2E1 MET 10 HB2 0.11 0.12 0.02 -0.04 2.15 2.36 2py2E1 MET 10 HB3 0.09 -0.03 0.12 -0.04 2.03 2.17 2py2E1 MET 10 HG2 0.00 -0.12 -0.30 -0.04 2.63 2.17 2py2E1 MET 10 HG3 0.05 0.03 -0.09 -0.04 2.56 2.50 2py2E1 MET 10 HE3 -0.06 -0.06 -0.03 -0.04 2.10 1.91 2py2E1 PHE 11 H 0.23 0.75 0.22 -0.55 8.34 8.99 2py2E1 PHE 11 HA -0.30 0.07 0.68 -0.75 4.62 4.32 2py2E1 PHE 11 HB2 -1.73 0.08 -0.19 -0.04 3.15 1.26 2py2E1 PHE 11 HB3 -0.14 0.00 0.07 -0.04 3.06 2.95 2py2E1 PHE 11 HD2 -0.54 0.06 -0.07 -0.04 7.28 6.69 2py2E1 PHE 11 HE2 -0.12 -0.03 -0.09 -0.04 7.38 7.11 2py2E1 PHE 11 HZ -0.09 -0.10 -0.18 -0.04 7.32 6.90 2py2E1 ASN 12 H -0.43 0.16 0.06 -0.55 8.53 7.77 2py2E1 ASN 12 HA -0.20 0.02 0.38 -0.75 4.76 4.21 2py2E1 ASN 12 HB2 -0.24 0.04 -0.17 -0.04 2.88 2.46 2py2E1 ASN 12 HB3 -0.14 0.03 0.15 -0.04 2.79 2.80 2py2E1 ASN 12 HD21 -0.36 0.01 -0.02 -0.04 7.03 6.62 2py2E1 ASN 12 HD22 -0.25 -0.02 -0.04 -0.04 7.74 7.38 2py2E1 GLY 13 H -0.05 0.09 -0.03 -0.55 8.43 7.89 2py2E1 GLY 13 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 2py2E1 GLY 13 HA3 -0.02 0.14 0.58 -0.51 4.01 4.20 2py2E1 ARG 14 H 0.07 0.31 -0.35 -0.55 8.46 7.95 2py2E1 ARG 14 HA -0.07 0.17 0.94 -0.75 4.34 4.63 2py2E1 ARG 14 HB2 0.07 0.07 -0.02 -0.04 1.90 1.98 2py2E1 ARG 14 HB3 -0.40 0.01 -0.05 -0.04 1.80 1.31 2py2E1 ARG 14 HG2 -0.09 -0.02 -0.18 -0.04 1.67 1.33 2py2E1 ARG 14 HG3 -0.02 0.06 -0.49 -0.04 1.67 1.18 2py2E1 ARG 14 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.08 2py2E1 ARG 14 HD3 0.12 0.06 -0.08 -0.04 3.22 3.28 2py2E1 CYS 15 H -0.12 0.78 0.32 -0.55 8.50 8.93 2py2E1 CYS 15 HA 0.29 0.24 0.84 -0.75 4.58 5.19 2py2E1 CYS 15 HB2 -0.04 0.02 0.03 -0.04 2.97 2.94 2py2E1 CYS 15 HB3 0.33 0.01 -0.11 -0.04 2.97 3.15 2py2E1 PHE 16 H 0.63 0.71 0.38 -0.55 8.34 9.51 2py2E1 PHE 16 HA 0.31 0.34 1.21 -0.75 4.62 5.73 2py2E1 PHE 16 HB2 0.31 -0.01 0.06 -0.04 3.15 3.47 2py2E1 PHE 16 HB3 0.11 -0.01 0.05 -0.04 3.06 3.17 2py2E1 PHE 16 HD2 0.24 0.10 -0.11 -0.04 7.28 7.47 2py2E1 PHE 16 HE2 0.10 0.05 -0.07 -0.04 7.38 7.43 2py2E1 PHE 16 HZ 0.10 -0.04 -0.06 -0.04 7.32 7.28 2py2E1 LEU 17 H -0.02 0.60 0.35 -0.55 8.37 8.75 2py2E1 LEU 17 HA -0.27 0.17 0.87 -0.75 4.35 4.37 2py2E1 LEU 17 HB2 -2.08 0.04 -0.19 -0.04 1.64 -0.62 2py2E1 LEU 17 HB3 -1.34 -0.08 -0.03 -0.04 1.64 0.15 2py2E1 LEU 17 HG -0.45 0.07 -0.43 -0.04 1.64 0.79 2py2E1 LEU 17 HD13 -0.47 -0.02 0.07 -0.04 0.93 0.47 2py2E1 LEU 17 HD23 -0.73 -0.03 -0.14 -0.04 0.89 -0.04 2py2E1 PHE 18 H -0.01 0.22 0.20 -0.55 8.34 8.20 2py2E1 PHE 18 HA -0.10 0.16 0.84 -0.75 4.62 4.77 2py2E1 PHE 18 HB2 -0.11 -0.01 0.04 -0.04 3.15 3.02 2py2E1 PHE 18 HB3 -0.11 -0.02 0.21 -0.04 3.06 3.10 2py2E1 PHE 18 HD2 -0.07 -0.04 -0.10 -0.04 7.28 7.03 2py2E1 PHE 18 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.15 2py2E1 PHE 18 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 2py2E1 ASN 19 H -0.50 0.80 0.34 -0.55 8.53 8.62 2py2E1 ASN 19 HA -0.31 0.16 0.85 -0.75 4.76 4.70 2py2E1 ASN 19 HB2 -0.21 0.02 -0.06 -0.04 2.88 2.59 2py2E1 ASN 19 HB3 -0.23 -0.01 0.19 -0.04 2.79 2.69 2py2E1 ASN 19 HD21 -0.09 -0.04 -0.07 -0.04 7.03 6.79 2py2E1 ASN 19 HD22 -0.11 0.01 -0.06 -0.04 7.74 7.55 2py2E1 PRO 20 HA -0.49 0.10 0.49 -0.51 4.44 4.03 2py2E1 PRO 20 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.21 2py2E1 PRO 20 HB3 0.12 0.04 0.06 -0.04 2.02 2.21 2py2E1 PRO 20 HG2 -0.08 -0.03 0.05 -0.04 2.03 1.93 2py2E1 PRO 20 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2py2E1 PRO 20 HD2 -0.19 0.08 0.26 -0.04 3.68 3.79 2py2E1 PRO 20 HD3 -0.19 0.26 0.01 -0.04 3.65 3.68 2py2E1 LEU 21 H -0.16 0.02 -0.31 -0.55 8.37 7.37 2py2E1 LEU 21 HA -0.06 -0.02 0.31 -0.75 4.35 3.83 2py2E1 LEU 21 HB2 -0.09 -0.03 0.03 -0.04 1.64 1.51 2py2E1 LEU 21 HB3 -0.07 0.02 -0.14 -0.04 1.64 1.41 2py2E1 LEU 21 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 2py2E1 LEU 21 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2py2E1 LEU 21 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 2py2E1 GLN 22 H -0.03 0.06 0.10 -0.55 8.47 8.05 2py2E1 GLN 22 HA 0.00 0.19 0.33 -0.75 4.36 4.13 2py2E1 GLN 22 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.18 2py2E1 GLN 22 HB3 -0.03 -0.02 -0.11 -0.04 2.02 1.82 2py2E1 GLN 22 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2py2E1 GLN 22 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 2py2E1 GLN 22 HE21 0.02 -0.07 -0.06 -0.04 6.97 6.81 2py2E1 GLN 22 HE22 -0.02 0.40 -0.08 -0.04 7.69 7.95 2py2E1 LEU 23 H 0.12 0.77 0.30 -0.55 8.37 9.02 2py2E1 LEU 23 HA -0.01 0.11 0.89 -0.75 4.35 4.58 2py2E1 LEU 23 HB2 0.07 0.09 -0.08 -0.04 1.64 1.67 2py2E1 LEU 23 HB3 -0.06 -0.15 -0.05 -0.04 1.64 1.34 2py2E1 LEU 23 HG -0.02 -0.01 -0.67 -0.04 1.64 0.89 2py2E1 LEU 23 HD13 -0.05 0.00 -0.27 -0.04 0.93 0.57 2py2E1 LEU 23 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 2py2E1 HIS 24 H -0.19 0.02 0.13 -0.55 8.41 7.82 2py2E1 HIS 24 HA 0.49 0.63 0.57 -0.75 4.63 5.56 2py2E1 HIS 24 HB2 0.18 0.19 0.30 -0.04 3.26 3.89 2py2E1 HIS 24 HB3 0.19 0.21 -0.01 -0.04 3.20 3.54 2py2E1 HIS 24 HD2 0.08 0.09 0.05 -0.04 6.97 7.14 2py2E1 HIS 24 HE1 0.03 0.03 -0.05 -0.04 7.75 7.72 2py2E1 TRP 25 H 0.00 0.66 0.32 -0.55 7.97 8.40 2py2E1 TRP 25 HA -1.00 0.12 0.35 -0.75 4.62 3.33 2py2E1 TRP 25 HB2 -1.62 0.10 0.25 -0.04 3.23 1.92 2py2E1 TRP 25 HB3 -0.53 -0.10 0.18 -0.04 3.23 2.74 2py2E1 TRP 25 HD1 -1.04 0.06 0.08 -0.04 7.22 6.27 2py2E1 TRP 25 HE1 -0.02 0.40 0.21 -0.04 10.20 10.75 2py2E1 TRP 25 HE3 -0.19 -0.04 -0.30 -0.04 7.59 7.03 2py2E1 TRP 25 HZ2 0.05 0.01 -0.11 -0.04 7.44 7.35 2py2E1 TRP 25 HZ3 -0.06 0.01 -0.05 -0.04 7.13 6.99 2py2E1 TRP 25 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 2py2E1 ALA 26 H 0.20 0.14 -0.11 -0.55 8.40 8.08 2py2E1 ALA 26 HA 0.07 0.09 0.44 -0.75 4.34 4.18 2py2E1 ALA 26 HB3 0.14 0.02 0.04 -0.04 1.41 1.56 2py2E1 ASP 27 H 0.40 0.13 -0.23 -0.55 8.40 8.16 2py2E1 ASP 27 HA -0.01 0.07 0.47 -0.75 4.63 4.41 2py2E1 ASP 27 HB2 -0.30 -0.02 0.10 -0.04 2.71 2.45 2py2E1 ASP 27 HB3 -0.13 0.06 -0.04 -0.04 2.70 2.55 2py2E1 ALA 28 H -0.11 0.47 -0.34 -0.55 8.40 7.87 2py2E1 ALA 28 HA -0.09 0.06 0.34 -0.75 4.34 3.89 2py2E1 ALA 28 HB3 -0.15 0.06 -0.03 -0.04 1.41 1.26 2py2E1 GLN 29 H -0.52 0.50 -0.12 -0.55 8.47 7.79 2py2E1 GLN 29 HA -0.33 -0.02 0.44 -0.75 4.36 3.69 2py2E1 GLN 29 HB2 -1.18 -0.01 0.12 -0.04 2.15 1.03 2py2E1 GLN 29 HB3 -0.54 0.09 0.20 -0.04 2.02 1.73 2py2E1 GLN 29 HG2 -0.17 -0.01 0.01 -0.04 2.40 2.18 2py2E1 GLN 29 HG3 -0.14 0.04 -0.22 -0.04 2.39 2.03 2py2E1 GLN 29 HE21 0.01 0.03 0.09 -0.04 6.97 7.05 2py2E1 GLN 29 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2py2E1 GLU 30 H -0.13 0.55 -0.14 -0.55 8.60 8.33 2py2E1 GLU 30 HA -0.04 0.02 0.36 -0.75 4.29 3.87 2py2E1 GLU 30 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 2py2E1 GLU 30 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 2py2E1 GLU 30 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2py2E1 GLU 30 HG3 -0.01 0.13 0.07 -0.04 2.34 2.49 2py2E1 SER 31 H -0.08 0.44 -0.43 -0.55 8.46 7.84 2py2E1 SER 31 HA -0.03 -0.00 0.39 -0.75 4.49 4.10 2py2E1 SER 31 HB2 -0.06 0.07 0.08 -0.04 3.95 4.01 2py2E1 SER 31 HB3 -0.07 0.15 0.10 -0.04 3.93 4.06 2py2E1 CYS 32 H -0.07 0.48 -0.20 -0.55 8.50 8.16 2py2E1 CYS 32 HA 0.06 0.02 0.28 -0.75 4.58 4.19 2py2E1 CYS 32 HB2 -0.05 0.11 -0.09 -0.04 2.97 2.90 2py2E1 CYS 32 HB3 0.05 -0.10 -0.50 -0.04 2.97 2.39 2py2E1 MET 33 H -0.03 0.51 -0.24 -0.55 8.47 8.17 2py2E1 MET 33 HA 0.01 0.16 0.45 -0.75 4.52 4.38 2py2E1 MET 33 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 2py2E1 MET 33 HB3 -0.00 -0.08 0.05 -0.04 2.03 1.96 2py2E1 MET 33 HG2 -0.00 0.04 0.07 -0.04 2.63 2.69 2py2E1 MET 33 HG3 -0.04 0.19 0.08 -0.04 2.56 2.75 2py2E1 MET 33 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2py2E1 LYS 34 H 0.01 0.40 -0.42 -0.55 8.42 7.85 2py2E1 LYS 34 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 2py2E1 LYS 34 HB2 0.03 0.20 0.08 -0.04 1.87 2.14 2py2E1 LYS 34 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 2py2E1 LYS 34 HG2 0.00 -0.08 0.03 -0.04 1.46 1.38 2py2E1 LYS 34 HG3 -0.00 0.31 0.11 -0.04 1.46 1.83 2py2E1 LYS 34 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 2py2E1 LYS 34 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.53 2py2E1 LYS 34 HE2 -0.01 -0.03 0.08 -0.04 2.99 2.99 2py2E1 LYS 34 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 2py2E1 GLU 35 H 0.07 0.43 -0.50 -0.55 8.60 8.06 2py2E1 GLU 35 HA 0.05 0.15 0.81 -0.75 4.29 4.55 2py2E1 GLU 35 HB2 0.33 0.09 0.05 -0.04 2.09 2.51 2py2E1 GLU 35 HB3 0.31 -0.05 0.12 -0.04 1.99 2.33 2py2E1 GLU 35 HG2 0.14 0.03 -0.15 -0.04 2.34 2.32 2py2E1 GLU 35 HG3 0.34 -0.05 -0.07 -0.04 2.34 2.53 2py2E1 GLY 36 H 0.00 0.48 -0.37 -0.55 8.43 8.00 2py2E1 GLY 36 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 2py2E1 GLY 36 HA3 -0.07 -0.01 0.38 -0.51 4.01 3.80 2py2E1 ALA 37 H 0.04 0.38 -0.25 -0.55 8.40 8.02 2py2E1 ALA 37 HA -0.01 0.20 0.93 -0.75 4.34 4.70 2py2E1 ALA 37 HB3 0.18 0.02 -0.13 -0.04 1.41 1.44 2py2E1 ASN 38 H 0.04 0.60 0.32 -0.55 8.53 8.95 2py2E1 ASN 38 HA -0.00 0.14 0.75 -0.75 4.76 4.89 2py2E1 ASN 38 HB2 0.03 0.01 -0.02 -0.04 2.88 2.86 2py2E1 ASN 38 HB3 0.07 -0.02 -0.01 -0.04 2.79 2.79 2py2E1 ASN 38 HD21 0.03 0.03 -0.09 -0.04 7.03 6.97 2py2E1 ASN 38 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.63 2py2E1 LEU 39 H -0.06 0.08 0.15 -0.55 8.37 8.00 2py2E1 LEU 39 HA -0.02 0.26 0.62 -0.75 4.35 4.46 2py2E1 LEU 39 HB2 -0.04 -0.10 0.09 -0.04 1.64 1.55 2py2E1 LEU 39 HB3 0.04 -0.04 -0.24 -0.04 1.64 1.36 2py2E1 LEU 39 HG -0.34 -0.05 -0.10 -0.04 1.64 1.10 2py2E1 LEU 39 HD13 -1.13 0.02 -0.11 -0.04 0.93 -0.33 2py2E1 LEU 39 HD23 -0.10 0.04 -0.20 -0.04 0.89 0.59 2py2E1 ALA 40 H 0.06 0.67 0.27 -0.55 8.40 8.85 2py2E1 ALA 40 HA -0.01 0.08 0.29 -0.75 4.34 3.94 2py2E1 ALA 40 HB3 0.15 0.04 -0.14 -0.04 1.41 1.42 2py2E1 SER 41 H -0.20 0.22 0.14 -0.55 8.46 8.08 2py2E1 SER 41 HA -2.10 0.09 0.72 -0.75 4.49 2.45 2py2E1 SER 41 HB2 -2.18 0.05 -0.03 -0.04 3.95 1.74 2py2E1 SER 41 HB3 -0.60 -0.06 -0.02 -0.04 3.93 3.21 2py2E1 ILE 42 H -1.34 0.25 0.07 -0.55 8.25 6.67 2py2E1 ILE 42 HA -0.19 0.17 0.80 -0.75 4.18 4.20 2py2E1 ILE 42 HB 0.50 0.00 -0.04 -0.04 1.89 2.32 2py2E1 ILE 42 HG12 -0.02 0.11 -0.28 -0.04 1.49 1.26 2py2E1 ILE 42 HG13 -0.15 -0.06 -0.53 -0.04 1.21 0.42 2py2E1 ILE 42 HG23 0.11 -0.04 -0.20 -0.04 0.93 0.76 2py2E1 ILE 42 HD13 0.17 0.01 -0.16 -0.04 0.88 0.86 2py2E1 HIS 43 H -0.05 0.12 0.06 -0.55 8.41 8.00 2py2E1 HIS 43 HA 0.22 0.23 0.90 -0.75 4.63 5.22 2py2E1 HIS 43 HB2 0.01 0.01 -0.02 -0.04 3.26 3.23 2py2E1 HIS 43 HB3 0.07 0.04 0.10 -0.04 3.20 3.37 2py2E1 HIS 43 HD2 -0.04 0.07 -0.21 -0.04 6.97 6.75 2py2E1 HIS 43 HE1 0.08 0.08 -0.20 -0.04 7.75 7.67 2py2E1 SER 44 H -0.51 0.19 0.04 -0.55 8.46 7.63 2py2E1 SER 44 HA -0.74 0.21 0.47 -0.75 4.49 3.68 2py2E1 SER 44 HB2 -0.13 -0.01 0.15 -0.04 3.95 3.92 2py2E1 SER 44 HB3 -0.08 0.31 -0.19 -0.04 3.93 3.94 2py2E1 LEU 45 H -0.25 0.27 0.15 -0.55 8.37 7.99 2py2E1 LEU 45 HA -0.09 0.13 0.42 -0.75 4.35 4.05 2py2E1 LEU 45 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 2py2E1 LEU 45 HB3 -0.03 -0.02 0.14 -0.04 1.64 1.69 2py2E1 LEU 45 HG -0.02 -0.00 -0.23 -0.04 1.64 1.35 2py2E1 LEU 45 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 2py2E1 LEU 45 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2py2E1 GLU 46 H -0.09 0.08 -0.16 -0.55 8.60 7.88 2py2E1 GLU 46 HA -0.02 0.14 0.37 -0.75 4.29 4.03 2py2E1 GLU 46 HB2 0.08 -0.06 0.03 -0.04 2.09 2.09 2py2E1 GLU 46 HB3 0.24 0.09 -0.05 -0.04 1.99 2.23 2py2E1 GLU 46 HG2 0.06 0.06 0.01 -0.04 2.34 2.44 2py2E1 GLU 46 HG3 0.06 0.07 0.01 -0.04 2.34 2.44 2py2E1 GLU 47 H -0.17 0.03 -0.28 -0.55 8.60 7.63 2py2E1 GLU 47 HA -0.89 0.14 0.42 -0.75 4.29 3.21 2py2E1 GLU 47 HB2 -0.17 -0.13 0.11 -0.04 2.09 1.86 2py2E1 GLU 47 HB3 -0.19 0.10 0.01 -0.04 1.99 1.87 2py2E1 GLU 47 HG2 -0.04 0.12 -0.04 -0.04 2.34 2.34 2py2E1 GLU 47 HG3 0.08 -0.07 -0.04 -0.04 2.34 2.28 2py2E1 SER 48 H -0.18 0.41 -0.22 -0.55 8.46 7.93 2py2E1 SER 48 HA 0.01 0.02 0.32 -0.75 4.49 4.09 2py2E1 SER 48 HB2 0.12 -0.06 0.02 -0.04 3.95 3.99 2py2E1 SER 48 HB3 -0.00 0.09 0.15 -0.04 3.93 4.12 2py2E1 THR 49 H -0.08 0.58 -0.13 -0.55 8.28 8.09 2py2E1 THR 49 HA -0.05 0.06 0.36 -0.75 4.39 4.00 2py2E1 THR 49 HB -0.04 0.06 0.12 -0.04 4.32 4.42 2py2E1 THR 49 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2py2E1 PHE 50 H -0.13 0.39 -0.28 -0.55 8.34 7.77 2py2E1 PHE 50 HA -0.19 0.04 0.39 -0.75 4.62 4.11 2py2E1 PHE 50 HB2 -0.55 -0.02 0.08 -0.04 3.15 2.63 2py2E1 PHE 50 HB3 -0.86 0.06 0.17 -0.04 3.06 2.38 2py2E1 PHE 50 HD2 -0.52 -0.01 -0.08 -0.04 7.28 6.63 2py2E1 PHE 50 HE2 -0.26 0.00 -0.13 -0.04 7.38 6.95 2py2E1 PHE 50 HZ 0.13 -0.04 -0.37 -0.04 7.32 7.00 2py2E1 VAL 51 H -0.24 0.61 -0.09 -0.55 8.24 7.96 2py2E1 VAL 51 HA -0.52 0.02 0.33 -0.75 4.13 3.20 2py2E1 VAL 51 HB -0.12 0.08 0.09 -0.04 2.12 2.12 2py2E1 VAL 51 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 2py2E1 VAL 51 HG23 -0.31 0.02 -0.03 -0.04 0.95 0.59 2py2E1 LYS 52 H -0.15 0.52 -0.28 -0.55 8.42 7.95 2py2E1 LYS 52 HA -0.13 0.01 0.31 -0.75 4.32 3.76 2py2E1 LYS 52 HB2 -0.09 0.13 0.11 -0.04 1.87 1.98 2py2E1 LYS 52 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.62 2py2E1 LYS 52 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2py2E1 LYS 52 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 2py2E1 LYS 52 HD2 -0.02 -0.07 -0.08 -0.04 1.69 1.48 2py2E1 LYS 52 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2py2E1 LYS 52 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 2py2E1 LYS 52 HE3 0.07 -0.13 -0.01 -0.04 2.99 2.88 2py2E1 GLU 53 H -0.27 0.40 -0.46 -0.55 8.60 7.73 2py2E1 GLU 53 HA -0.16 0.00 0.37 -0.75 4.29 3.74 2py2E1 GLU 53 HB2 -0.38 0.29 0.15 -0.04 2.09 2.11 2py2E1 GLU 53 HB3 -0.18 -0.10 0.08 -0.04 1.99 1.75 2py2E1 GLU 53 HG2 -0.09 -0.08 0.02 -0.04 2.34 2.16 2py2E1 GLU 53 HG3 -0.12 0.32 0.10 -0.04 2.34 2.60 2py2E1 LEU 54 H -0.33 0.55 -0.49 -0.55 8.37 7.55 2py2E1 LEU 54 HA -0.25 0.11 0.73 -0.75 4.35 4.19 2py2E1 LEU 54 HB2 -0.21 0.13 0.02 -0.04 1.64 1.53 2py2E1 LEU 54 HB3 -0.14 -0.11 0.12 -0.04 1.64 1.47 2py2E1 LEU 54 HG -0.63 0.14 -0.03 -0.04 1.64 1.09 2py2E1 LEU 54 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.60 2py2E1 LEU 54 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.48 2py2E1 THR 55 H -0.32 0.51 -0.25 -0.55 8.28 7.67 2py2E1 THR 55 HA -1.30 0.14 0.70 -0.75 4.39 3.17 2py2E1 THR 55 HB -0.30 -0.04 0.14 -0.04 4.32 4.08 2py2E1 THR 55 HG23 -0.17 0.02 -0.14 -0.04 1.22 0.89 2py2E1 SER 56 H -0.31 0.18 -0.50 -0.55 8.46 7.27 2py2E1 SER 56 HA -0.16 0.06 0.28 -0.75 4.49 3.93 2py2E1 SER 56 HB2 -0.10 -0.07 0.14 -0.04 3.95 3.88 2py2E1 SER 56 HB3 -0.21 0.07 -0.25 -0.04 3.93 3.50 2py2E1 ALA 57 H -0.08 0.12 0.14 -0.55 8.40 8.04 2py2E1 ALA 57 HA -0.07 0.13 0.41 -0.75 4.34 4.06 2py2E1 ALA 57 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 2py2E1 ASP 58 H -0.07 0.01 -0.23 -0.55 8.40 7.57 2py2E1 ASP 58 HA -0.04 0.12 0.48 -0.75 4.63 4.43 2py2E1 ASP 58 HB2 -0.04 0.02 -0.03 -0.04 2.71 2.62 2py2E1 ASP 58 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 2py2E1 LEU 59 H -0.10 0.38 -0.66 -0.55 8.37 7.45 2py2E1 LEU 59 HA -0.11 0.06 0.22 -0.75 4.35 3.76 2py2E1 LEU 59 HB2 -0.04 0.07 -0.13 -0.04 1.64 1.51 2py2E1 LEU 59 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 2py2E1 LEU 59 HG -0.06 0.10 -0.19 -0.04 1.64 1.45 2py2E1 LEU 59 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2py2E1 LEU 59 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 2py2E1 ILE 60 H -0.12 0.39 -0.00 -0.55 8.25 7.97 2py2E1 ILE 60 HA 0.00 0.07 0.34 -0.75 4.18 3.84 2py2E1 ILE 60 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 2py2E1 ILE 60 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 2py2E1 ILE 60 HG13 -0.06 -0.01 -0.03 -0.04 1.21 1.07 2py2E1 ILE 60 HG23 0.17 0.04 -0.08 -0.04 0.93 1.01 2py2E1 ILE 60 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 2py2E1 PRO 61 HA -0.09 0.26 0.50 -0.51 4.44 4.61 2py2E1 PRO 61 HB2 -0.17 -0.10 0.07 -0.04 2.28 2.04 2py2E1 PRO 61 HB3 -0.23 -0.03 0.00 -0.04 2.02 1.72 2py2E1 PRO 61 HG2 -0.01 -0.10 0.12 -0.04 2.03 2.00 2py2E1 PRO 61 HG3 -0.03 0.28 0.20 -0.04 2.03 2.43 2py2E1 PRO 61 HD2 0.03 -0.03 0.23 -0.04 3.68 3.87 2py2E1 PRO 61 HD3 -0.00 0.22 0.27 -0.04 3.65 4.10 2py2E1 SER 62 H -0.11 0.38 0.19 -0.55 8.46 8.38 2py2E1 SER 62 HA -0.07 0.26 0.77 -0.75 4.49 4.70 2py2E1 SER 62 HB2 0.08 -0.11 -0.18 -0.04 3.95 3.70 2py2E1 SER 62 HB3 0.12 -0.10 -0.29 -0.04 3.93 3.63 2py2E1 TRP 63 H 0.16 0.73 0.36 -0.55 7.97 8.67 2py2E1 TRP 63 HA 0.11 0.11 0.71 -0.75 4.62 4.79 2py2E1 TRP 63 HB2 0.01 -0.01 0.16 -0.04 3.23 3.34 2py2E1 TRP 63 HB3 0.10 0.01 0.06 -0.04 3.23 3.35 2py2E1 TRP 63 HD1 0.09 0.13 -0.09 -0.04 7.22 7.31 2py2E1 TRP 63 HE1 0.25 0.31 0.18 -0.04 10.20 10.89 2py2E1 TRP 63 HE3 0.31 0.28 -0.08 -0.04 7.59 8.05 2py2E1 TRP 63 HZ2 0.33 0.13 -0.01 -0.04 7.44 7.85 2py2E1 TRP 63 HZ3 0.15 0.04 -0.42 -0.04 7.13 6.86 2py2E1 TRP 63 HH2 0.14 0.11 -0.35 -0.04 7.19 7.05 2py2E1 ILE 64 H 0.47 0.55 0.42 -0.55 8.25 9.14 2py2E1 ILE 64 HA 0.16 0.14 0.80 -0.75 4.18 4.52 2py2E1 ILE 64 HB -0.05 -0.03 -0.00 -0.04 1.89 1.77 2py2E1 ILE 64 HG12 0.04 0.02 0.02 -0.04 1.49 1.52 2py2E1 ILE 64 HG13 0.02 0.08 -0.43 -0.04 1.21 0.84 2py2E1 ILE 64 HG23 0.16 0.06 0.01 -0.04 0.93 1.12 2py2E1 ILE 64 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.49 2py2E1 GLY 65 H 0.26 0.72 -0.02 -0.55 8.43 8.85 2py2E1 GLY 65 HA2 0.53 0.07 0.37 -0.51 4.01 4.46 2py2E1 GLY 65 HA3 0.41 0.12 0.29 -0.51 4.01 4.32 2py2E1 GLY 66 H 0.46 0.24 -0.25 -0.55 8.43 8.33 2py2E1 GLY 66 HA2 0.12 0.44 1.20 -0.51 4.01 5.26 2py2E1 GLY 66 HA3 -0.37 -0.06 0.29 -0.51 4.01 3.37 2py2E1 THR 67 H 0.10 0.52 0.45 -0.55 8.28 8.80 2py2E1 THR 67 HA 0.15 0.29 0.77 -0.75 4.39 4.85 2py2E1 THR 67 HB -0.39 0.05 0.11 -0.04 4.32 4.05 2py2E1 THR 67 HG23 -0.76 0.06 -0.28 -0.04 1.22 0.21 2py2E1 ASP 68 H -0.46 0.43 0.15 -0.55 8.40 7.97 2py2E1 ASP 68 HA -0.44 0.42 0.76 -0.75 4.63 4.61 2py2E1 ASP 68 HB2 -1.04 0.03 -0.02 -0.04 2.71 1.64 2py2E1 ASP 68 HB3 -2.80 -0.02 -0.26 -0.04 2.70 -0.43 2py2E1 CYS 69 H -0.25 0.14 -0.11 -0.55 8.50 7.73 2py2E1 CYS 69 HA -0.21 0.12 0.43 -0.75 4.58 4.17 2py2E1 CYS 69 HB2 -0.23 0.02 -0.01 -0.04 2.97 2.72 2py2E1 CYS 69 HB3 -0.19 0.05 0.08 -0.04 2.97 2.88 2py2E1 GLN 70 H -0.13 0.05 -0.33 -0.55 8.47 7.51 2py2E1 GLN 70 HA -0.09 0.15 0.69 -0.75 4.36 4.35 2py2E1 GLN 70 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.13 2py2E1 GLN 70 HB3 -0.07 0.03 -0.02 -0.04 2.02 1.92 2py2E1 GLN 70 HG2 -0.13 0.04 -0.02 -0.04 2.40 2.24 2py2E1 GLN 70 HG3 -0.10 0.02 -0.06 -0.04 2.39 2.21 2py2E1 GLN 70 HE21 -0.11 0.00 -0.07 -0.04 6.97 6.75 2py2E1 GLN 70 HE22 -0.10 0.03 -0.08 -0.04 7.69 7.50 2py2E1 VAL 71 H -0.08 0.16 -0.04 -0.55 8.24 7.73 2py2E1 VAL 71 HA -0.08 0.15 0.86 -0.75 4.13 4.30 2py2E1 VAL 71 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 2py2E1 VAL 71 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.86 2py2E1 VAL 71 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2py2E1 SER 72 H -0.12 0.11 0.07 -0.55 8.46 7.97 2py2E1 SER 72 HA -0.27 0.08 0.41 -0.75 4.49 3.95 2py2E1 SER 72 HB2 -0.12 -0.04 0.15 -0.04 3.95 3.90 2py2E1 SER 72 HB3 -0.10 -0.04 0.13 -0.04 3.93 3.88 2py2E1 THR 73 H -0.43 0.10 0.17 -0.55 8.28 7.58 2py2E1 THR 73 HA -0.15 -0.04 0.32 -0.75 4.39 3.77 2py2E1 THR 73 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 2py2E1 THR 73 HG23 -0.04 -0.03 -0.29 -0.04 1.22 0.82 2py2E1 ARG 74 H -0.37 0.58 -0.25 -0.55 8.46 7.87 2py2E1 ARG 74 HA -0.21 0.13 0.86 -0.75 4.34 4.37 2py2E1 ARG 74 HB2 -0.03 -0.07 0.22 -0.04 1.90 1.98 2py2E1 ARG 74 HB3 -0.11 -0.01 0.06 -0.04 1.80 1.69 2py2E1 ARG 74 HG2 -0.09 0.17 -0.18 -0.04 1.67 1.53 2py2E1 ARG 74 HG3 -0.00 -0.07 -0.03 -0.04 1.67 1.53 2py2E1 ARG 74 HD2 -0.09 0.00 -0.64 -0.04 3.22 2.46 2py2E1 ARG 74 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.02 2py2E1 TRP 75 H -0.07 0.21 0.08 -0.55 7.97 7.65 2py2E1 TRP 75 HA -0.18 0.24 0.76 -0.75 4.62 4.69 2py2E1 TRP 75 HB2 -0.18 0.01 0.07 -0.04 3.23 3.09 2py2E1 TRP 75 HB3 -0.25 -0.03 -0.06 -0.04 3.23 2.85 2py2E1 TRP 75 HD1 -0.03 0.15 -0.03 -0.04 7.22 7.27 2py2E1 TRP 75 HE1 -0.08 0.04 -0.05 -0.04 10.20 10.06 2py2E1 TRP 75 HE3 -0.06 0.02 -0.29 -0.04 7.59 7.22 2py2E1 TRP 75 HZ2 -0.22 -0.05 -0.07 -0.04 7.44 7.06 2py2E1 TRP 75 HZ3 0.09 0.10 -0.24 -0.04 7.13 7.05 2py2E1 TRP 75 HH2 0.01 -0.02 -0.10 -0.04 7.19 7.04 2py2E1 PHE 76 H 0.09 0.52 0.43 -0.55 8.34 8.83 2py2E1 PHE 76 HA 0.03 0.16 0.92 -0.75 4.62 4.97 2py2E1 PHE 76 HB2 0.01 -0.04 0.07 -0.04 3.15 3.14 2py2E1 PHE 76 HB3 0.08 0.09 0.02 -0.04 3.06 3.21 2py2E1 PHE 76 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.23 2py2E1 PHE 76 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2py2E1 PHE 76 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2py2E1 TRP 77 H 0.41 0.24 0.19 -0.55 7.97 8.27 2py2E1 TRP 77 HA 0.22 0.30 0.81 -0.75 4.62 5.20 2py2E1 TRP 77 HB2 0.22 0.08 0.08 -0.04 3.23 3.57 2py2E1 TRP 77 HB3 0.18 -0.11 0.01 -0.04 3.23 3.27 2py2E1 TRP 77 HD1 0.27 0.20 -0.54 -0.04 7.22 7.11 2py2E1 TRP 77 HE1 0.12 0.04 0.00 -0.04 10.20 10.32 2py2E1 TRP 77 HE3 0.12 0.13 -0.50 -0.04 7.59 7.30 2py2E1 TRP 77 HZ2 0.20 0.23 0.08 -0.04 7.44 7.91 2py2E1 TRP 77 HZ3 -0.13 -0.05 -0.10 -0.04 7.13 6.81 2py2E1 TRP 77 HH2 -0.67 0.02 -0.04 -0.04 7.19 6.46 2py2E1 MET 78 H 0.51 0.50 0.30 -0.55 8.47 9.22 2py2E1 MET 78 HA 0.26 0.10 0.50 -0.75 4.52 4.62 2py2E1 MET 78 HB2 0.26 0.03 0.19 -0.04 2.15 2.59 2py2E1 MET 78 HB3 0.19 0.02 0.14 -0.04 2.03 2.34 2py2E1 MET 78 HG2 0.59 0.17 0.09 -0.04 2.63 3.44 2py2E1 MET 78 HG3 0.43 -0.05 0.07 -0.04 2.56 2.97 2py2E1 MET 78 HE3 0.18 0.00 0.04 -0.04 2.10 2.28 2py2E1 ASP 79 H 0.29 0.01 -0.29 -0.55 8.40 7.86 2py2E1 ASP 79 HA 0.11 0.28 0.78 -0.75 4.63 5.04 2py2E1 ASP 79 HB2 0.05 0.07 0.12 -0.04 2.71 2.92 2py2E1 ASP 79 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 2py2E1 SER 80 H 0.25 0.29 -0.50 -0.55 8.46 7.95 2py2E1 SER 80 HA 0.24 0.07 0.27 -0.75 4.49 4.32 2py2E1 SER 80 HB2 0.12 -0.04 0.17 -0.04 3.95 4.15 2py2E1 SER 80 HB3 0.11 0.01 -0.07 -0.04 3.93 3.93 2py2E1 THR 81 H 0.31 -0.09 -0.36 -0.55 8.28 7.59 2py2E1 THR 81 HA 0.14 0.19 0.68 -0.75 4.39 4.65 2py2E1 THR 81 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 2py2E1 THR 81 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 2py2E1 SER 82 H 0.17 0.11 0.10 -0.55 8.46 8.30 2py2E1 SER 82 HA 0.29 0.13 0.49 -0.75 4.49 4.64 2py2E1 SER 82 HB2 0.15 0.05 0.06 -0.04 3.95 4.17 2py2E1 SER 82 HB3 0.16 -0.03 0.06 -0.04 3.93 4.09 2py2E1 MET 83 H 0.22 0.22 0.11 -0.55 8.47 8.46 2py2E1 MET 83 HA 0.48 0.08 0.61 -0.75 4.52 4.93 2py2E1 MET 83 HB2 0.05 0.06 0.21 -0.04 2.15 2.43 2py2E1 MET 83 HB3 0.07 0.00 0.13 -0.04 2.03 2.20 2py2E1 MET 83 HG2 -0.40 -0.04 -0.16 -0.04 2.63 1.98 2py2E1 MET 83 HG3 -0.10 0.04 -0.18 -0.04 2.56 2.28 2py2E1 MET 83 HE3 -1.43 -0.02 -0.18 -0.04 2.10 0.43 2py2E1 ASP 84 H 0.50 0.32 0.06 -0.55 8.40 8.73 2py2E1 ASP 84 HA 0.18 0.23 0.90 -0.75 4.63 5.18 2py2E1 ASP 84 HB2 0.18 0.00 0.14 -0.04 2.71 2.99 2py2E1 ASP 84 HB3 0.19 -0.02 -0.10 -0.04 2.70 2.72 2py2E1 TYR 85 H 0.34 0.21 0.04 -0.55 8.29 8.32 2py2E1 TYR 85 HA 0.00 0.13 0.63 -0.75 4.56 4.57 2py2E1 TYR 85 HB2 0.09 0.22 -0.32 -0.04 3.06 3.01 2py2E1 TYR 85 HB3 0.16 0.00 -0.10 -0.04 2.98 3.00 2py2E1 TYR 85 HD2 0.04 0.12 -0.30 -0.04 7.15 6.97 2py2E1 TYR 85 HE2 -0.10 0.01 -0.21 -0.04 6.85 6.50 2py2E1 ALA 86 H -1.03 0.33 0.13 -0.55 8.40 7.28 2py2E1 ALA 86 HA -1.59 0.12 0.56 -0.75 4.34 2.67 2py2E1 ALA 86 HB3 -0.92 0.02 -0.08 -0.04 1.41 0.40 2py2E1 ASP 87 H -3.32 0.16 -0.03 -0.55 8.40 4.66 2py2E1 ASP 87 HA -0.81 0.25 0.77 -0.75 4.63 4.08 2py2E1 ASP 87 HB2 -0.81 -0.02 -0.13 -0.04 2.71 1.72 2py2E1 ASP 87 HB3 -1.84 -0.04 0.09 -0.04 2.70 0.88 2py2E1 TRP 88 H -0.59 0.12 -0.19 -0.55 7.97 6.76 2py2E1 TRP 88 HA -0.09 0.01 0.42 -0.75 4.62 4.21 2py2E1 TRP 88 HB2 -0.19 0.01 -0.00 -0.04 3.23 3.01 2py2E1 TRP 88 HB3 -0.10 0.16 -0.17 -0.04 3.23 3.07 2py2E1 TRP 88 HD1 -0.25 0.04 -0.06 -0.04 7.22 6.91 2py2E1 TRP 88 HE1 -0.38 0.03 -0.07 -0.04 10.20 9.74 2py2E1 TRP 88 HE3 0.06 0.21 -0.30 -0.04 7.59 7.52 2py2E1 TRP 88 HZ2 -1.63 0.03 -0.10 -0.04 7.44 5.70 2py2E1 TRP 88 HZ3 -0.03 -0.03 -0.38 -0.04 7.13 6.65 2py2E1 TRP 88 HH2 -1.24 0.01 -0.17 -0.04 7.19 5.75 2py2E1 CYS 89 H 0.29 0.56 0.27 -0.55 8.50 9.08 2py2E1 CYS 89 HA 0.05 0.05 0.44 -0.75 4.58 4.37 2py2E1 CYS 89 HB2 0.12 0.02 -0.01 -0.04 2.97 3.06 2py2E1 CYS 89 HB3 0.06 -0.03 0.05 -0.04 2.97 3.02 2py2E1 ALA 90 H 0.03 0.06 0.13 -0.55 8.40 8.07 2py2E1 ALA 90 HA 0.01 0.08 0.43 -0.75 4.34 4.10 2py2E1 ALA 90 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2py2E1 ALA 91 H -0.02 0.15 0.16 -0.55 8.40 8.14 2py2E1 ALA 91 HA -0.04 0.01 0.29 -0.75 4.34 3.85 2py2E1 ALA 91 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 2py2E1 GLN 92 H -0.03 0.48 -0.38 -0.55 8.47 8.00 2py2E1 GLN 92 HA -0.16 0.02 0.70 -0.75 4.36 4.18 2py2E1 GLN 92 HB2 0.14 0.13 0.05 -0.04 2.15 2.44 2py2E1 GLN 92 HB3 0.00 -0.16 0.10 -0.04 2.02 1.92 2py2E1 GLN 92 HG2 0.05 0.13 -0.30 -0.04 2.40 2.24 2py2E1 GLN 92 HG3 0.16 0.05 0.08 -0.04 2.39 2.64 2py2E1 GLN 92 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2py2E1 GLN 92 HE22 0.02 0.08 -0.21 -0.04 7.69 7.54 2py2E1 PRO 93 HA -0.40 -0.03 0.43 -0.51 4.44 3.93 2py2E1 PRO 93 HB2 -0.23 -0.08 0.01 -0.04 2.28 1.93 2py2E1 PRO 93 HB3 -2.10 0.01 0.03 -0.04 2.02 -0.07 2py2E1 PRO 93 HG2 -0.37 0.06 -0.03 -0.04 2.03 1.66 2py2E1 PRO 93 HG3 -1.05 0.04 0.01 -0.04 2.03 0.98 2py2E1 PRO 93 HD2 -0.81 0.16 0.38 -0.04 3.68 3.37 2py2E1 PRO 93 HD3 -3.03 0.04 0.01 -0.04 3.65 0.63 2py2E1 ASP 94 H -0.07 0.10 0.21 -0.55 8.40 8.10 2py2E1 ASP 94 HA -0.06 0.25 0.62 -0.75 4.63 4.68 2py2E1 ASP 94 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 2py2E1 ASP 94 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 2py2E1 THR 95 H 0.04 0.02 -0.07 -0.55 8.28 7.73 2py2E1 THR 95 HA 0.04 -0.01 0.20 -0.75 4.39 3.88 2py2E1 THR 95 HB -0.06 -0.14 0.11 -0.04 4.32 4.19 2py2E1 THR 95 HG23 0.08 0.03 -0.30 -0.04 1.22 0.99 2py2E1 THR 96 H -0.01 0.02 -0.43 -0.55 8.28 7.30 2py2E1 THR 96 HA -0.05 0.13 0.41 -0.75 4.39 4.13 2py2E1 THR 96 HB -0.02 -0.15 -0.11 -0.04 4.32 4.01 2py2E1 THR 96 HG23 -0.02 0.01 0.03 -0.04 1.22 1.19 2py2E1 LEU 97 H -0.06 0.19 0.15 -0.55 8.37 8.10 2py2E1 LEU 97 HA -0.12 0.14 0.28 -0.75 4.35 3.89 2py2E1 LEU 97 HB2 -0.07 -0.03 0.09 -0.04 1.64 1.59 2py2E1 LEU 97 HB3 -0.09 0.06 0.06 -0.04 1.64 1.63 2py2E1 LEU 97 HG -0.09 -0.03 0.09 -0.04 1.64 1.57 2py2E1 LEU 97 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 2py2E1 LEU 97 HD23 -0.14 0.02 -0.13 -0.04 0.89 0.60 2py2E1 THR 98 H -0.04 0.04 -0.39 -0.55 8.28 7.35 2py2E1 THR 98 HA -0.04 0.13 0.46 -0.75 4.39 4.19 2py2E1 THR 98 HB -0.01 0.02 0.09 -0.04 4.32 4.38 2py2E1 THR 98 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 2py2E1 GLU 99 H -0.03 0.44 -0.70 -0.55 8.60 7.76 2py2E1 GLU 99 HA 0.00 0.03 0.16 -0.75 4.29 3.73 2py2E1 GLU 99 HB2 0.05 0.08 -0.17 -0.04 2.09 2.01 2py2E1 GLU 99 HB3 0.01 0.04 -0.20 -0.04 1.99 1.80 2py2E1 GLU 99 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2py2E1 GLU 99 HG3 0.05 -0.07 0.02 -0.04 2.34 2.30 2py2E1 CYS 100 H -0.07 0.14 -0.16 -0.55 8.50 7.86 2py2E1 CYS 100 HA 0.03 0.23 0.77 -0.75 4.58 4.85 2py2E1 CYS 100 HB2 -0.26 -0.32 -0.15 -0.04 2.97 2.21 2py2E1 CYS 100 HB3 -0.17 0.13 -0.18 -0.04 2.97 2.71 2py2E1 CYS 101 H 0.01 0.38 0.00 -0.55 8.50 8.35 2py2E1 CYS 101 HA -0.24 0.23 1.00 -0.75 4.58 4.82 2py2E1 CYS 101 HB2 -0.21 0.09 0.09 -0.04 2.97 2.90 2py2E1 CYS 101 HB3 -0.64 0.13 0.07 -0.04 2.97 2.50 2py2E1 ILE 102 H 0.19 0.64 0.36 -0.55 8.25 8.89 2py2E1 ILE 102 HA 0.31 0.11 0.70 -0.75 4.18 4.55 2py2E1 ILE 102 HB -0.00 -0.07 0.13 -0.04 1.89 1.91 2py2E1 ILE 102 HG12 0.24 -0.03 -0.19 -0.04 1.49 1.47 2py2E1 ILE 102 HG13 0.26 0.12 -0.23 -0.04 1.21 1.31 2py2E1 ILE 102 HG23 -0.55 -0.02 -0.27 -0.04 0.93 0.05 2py2E1 ILE 102 HD13 -0.55 -0.02 -0.11 -0.04 0.88 0.15 2py2E1 GLN 103 H 0.19 0.58 0.37 -0.55 8.47 9.07 2py2E1 GLN 103 HA 0.07 0.21 0.88 -0.75 4.36 4.77 2py2E1 GLN 103 HB2 -0.33 -0.02 -0.08 -0.04 2.15 1.67 2py2E1 GLN 103 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.98 2py2E1 GLN 103 HG2 -0.30 0.19 -0.20 -0.04 2.40 2.05 2py2E1 GLN 103 HG3 -0.80 0.00 -0.23 -0.04 2.39 1.32 2py2E1 GLN 103 HE21 -0.51 -0.05 -0.08 -0.04 6.97 6.29 2py2E1 GLN 103 HE22 -0.77 0.04 -0.15 -0.04 7.69 6.77 2py2E1 MET 104 H -0.09 0.74 0.26 -0.55 8.47 8.83 2py2E1 MET 104 HA 0.08 0.14 0.78 -0.75 4.52 4.76 2py2E1 MET 104 HB2 0.12 -0.04 -0.02 -0.04 2.15 2.17 2py2E1 MET 104 HB3 -0.34 -0.09 -0.11 -0.04 2.03 1.45 2py2E1 MET 104 HG2 -0.03 0.16 -0.09 -0.04 2.63 2.63 2py2E1 MET 104 HG3 0.00 0.09 -0.38 -0.04 2.56 2.23 2py2E1 MET 104 HE3 0.05 0.02 -0.14 -0.04 2.10 1.98 2py2E1 ASN 105 H 0.15 0.15 -0.13 -0.55 8.53 8.14 2py2E1 ASN 105 HA 0.04 0.06 0.17 -0.75 4.76 4.27 2py2E1 ASN 105 HB2 -0.02 0.00 -0.37 -0.04 2.88 2.45 2py2E1 ASN 105 HB3 -0.02 0.20 -0.05 -0.04 2.79 2.88 2py2E1 ASN 105 HD21 -0.07 -0.08 -0.13 -0.04 7.03 6.71 2py2E1 ASN 105 HD22 -0.04 0.45 -0.37 -0.04 7.74 7.74 2py2E1 VAL 106 H 0.08 0.55 -0.15 -0.55 8.24 8.17 2py2E1 VAL 106 HA -0.01 0.21 0.78 -0.75 4.13 4.35 2py2E1 VAL 106 HB 0.08 -0.01 -0.15 -0.04 2.12 2.01 2py2E1 VAL 106 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 2py2E1 VAL 106 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 2py2E1 GLY 107 H 0.01 0.17 0.13 -0.55 8.43 8.19 2py2E1 GLY 107 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2py2E1 GLY 107 HA3 0.03 -0.01 0.39 -0.51 4.01 3.91 2py2E1 ILE 108 H 0.01 0.11 0.16 -0.55 8.25 7.99 2py2E1 ILE 108 HA 0.00 0.14 0.38 -0.75 4.18 3.95 2py2E1 ILE 108 HB 0.00 0.06 0.07 -0.04 1.89 1.97 2py2E1 ILE 108 HG12 0.01 -0.12 0.12 -0.04 1.49 1.46 2py2E1 ILE 108 HG13 0.01 0.10 -0.20 -0.04 1.21 1.07 2py2E1 ILE 108 HG23 0.01 -0.00 0.08 -0.04 0.93 0.98 2py2E1 ILE 108 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 2py2E1 GLY 109 H 0.01 -0.01 -0.17 -0.55 8.43 7.72 2py2E1 GLY 109 HA2 0.00 0.14 0.49 -0.51 4.01 4.14 2py2E1 GLY 109 HA3 0.01 -0.07 0.23 -0.51 4.01 3.67 2py2E1 LYS 110 H 0.02 0.32 -0.65 -0.55 8.42 7.55 2py2E1 LYS 110 HA 0.03 0.03 -0.10 -0.75 4.32 3.52 2py2E1 LYS 110 HB2 0.01 0.09 -0.16 -0.04 1.87 1.77 2py2E1 LYS 110 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 2py2E1 LYS 110 HG2 0.00 0.06 -0.29 -0.04 1.46 1.19 2py2E1 LYS 110 HG3 -0.01 -0.04 -0.12 -0.04 1.46 1.25 2py2E1 LYS 110 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2py2E1 LYS 110 HD3 0.00 0.03 -0.25 -0.04 1.68 1.43 2py2E1 LYS 110 HE2 -0.01 -0.09 -0.06 -0.04 2.99 2.80 2py2E1 LYS 110 HE3 -0.02 -0.09 -0.06 -0.04 2.99 2.78 2py2E1 CYS 111 H 0.07 0.36 -0.07 -0.55 8.50 8.31 2py2E1 CYS 111 HA 0.08 0.19 0.80 -0.75 4.58 4.89 2py2E1 CYS 111 HB2 0.03 -0.01 0.00 -0.04 2.97 2.95 2py2E1 CYS 111 HB3 -0.03 0.07 -0.15 -0.04 2.97 2.82 2py2E1 TRP 112 H 0.09 0.70 0.27 -0.55 7.97 8.48 2py2E1 TRP 112 HA 0.01 0.39 0.92 -0.75 4.62 5.19 2py2E1 TRP 112 HB2 -0.34 -0.13 -0.21 -0.04 3.23 2.50 2py2E1 TRP 112 HB3 -0.26 0.01 -0.13 -0.04 3.23 2.81 2py2E1 TRP 112 HD1 -0.07 -0.05 -0.33 -0.04 7.22 6.73 2py2E1 TRP 112 HE1 -0.02 0.05 -0.10 -0.04 10.20 10.09 2py2E1 TRP 112 HE3 -1.98 0.04 -0.12 -0.04 7.59 5.48 2py2E1 TRP 112 HZ2 0.14 -0.00 -0.15 -0.04 7.44 7.39 2py2E1 TRP 112 HZ3 -0.63 0.10 0.03 -0.04 7.13 6.59 2py2E1 TRP 112 HH2 0.32 0.20 -0.06 -0.04 7.19 7.62 2py2E1 ASN 113 H 0.28 0.69 0.34 -0.55 8.53 9.29 2py2E1 ASN 113 HA 0.32 0.04 0.81 -0.75 4.76 5.17 2py2E1 ASN 113 HB2 0.15 -0.01 -0.26 -0.04 2.88 2.72 2py2E1 ASN 113 HB3 0.12 0.03 0.00 -0.04 2.79 2.90 2py2E1 ASN 113 HD21 0.07 0.01 -0.04 -0.04 7.03 7.03 2py2E1 ASN 113 HD22 0.09 -0.03 -0.10 -0.04 7.74 7.66 2py2E1 ASP 114 H 0.19 -0.00 0.17 -0.55 8.40 8.21 2py2E1 ASP 114 HA 0.36 0.24 0.73 -0.75 4.63 5.21 2py2E1 ASP 114 HB2 0.35 0.26 0.03 -0.04 2.71 3.31 2py2E1 ASP 114 HB3 0.50 -0.07 -0.03 -0.04 2.70 3.06 2py2E1 THR 115 H 0.30 0.77 0.23 -0.55 8.28 9.03 2py2E1 THR 115 HA 0.09 0.16 0.80 -0.75 4.39 4.69 2py2E1 THR 115 HB 0.09 -0.01 0.05 -0.04 4.32 4.41 2py2E1 THR 115 HG23 0.12 0.01 -0.39 -0.04 1.22 0.91 2py2E1 PRO 116 HA -0.03 0.10 0.62 -0.51 4.44 4.61 2py2E1 PRO 116 HB2 -0.73 -0.04 0.16 -0.04 2.28 1.63 2py2E1 PRO 116 HB3 -0.08 0.05 0.18 -0.04 2.02 2.13 2py2E1 PRO 116 HG2 -0.12 0.04 0.11 -0.04 2.03 2.02 2py2E1 PRO 116 HG3 -0.05 0.16 0.14 -0.04 2.03 2.24 2py2E1 PRO 116 HD2 -0.34 0.13 0.21 -0.04 3.68 3.64 2py2E1 PRO 116 HD3 -0.03 0.15 0.24 -0.04 3.65 3.97 2py2E1 CYS 117 H -0.04 0.14 0.26 -0.55 8.50 8.31 2py2E1 CYS 117 HA -0.11 0.18 0.42 -0.75 4.58 4.32 2py2E1 CYS 117 HB2 -0.14 0.03 0.13 -0.04 2.97 2.95 2py2E1 CYS 117 HB3 -0.22 -0.07 0.18 -0.04 2.97 2.82 2py2E1 THR 118 H 0.09 0.05 -0.33 -0.55 8.28 7.54 2py2E1 THR 118 HA 0.12 0.04 0.57 -0.75 4.39 4.37 2py2E1 THR 118 HB 0.16 0.04 0.09 -0.04 4.32 4.57 2py2E1 THR 118 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2py2E1 HIS 119 H 0.50 0.36 -0.33 -0.55 8.41 8.40 2py2E1 HIS 119 HA 0.14 0.01 0.44 -0.75 4.63 4.46 2py2E1 HIS 119 HB2 0.47 0.12 0.02 -0.04 3.26 3.83 2py2E1 HIS 119 HB3 -0.00 0.08 -0.11 -0.04 3.20 3.13 2py2E1 HIS 119 HD2 0.16 0.02 -0.01 -0.04 6.97 7.10 2py2E1 HIS 119 HE1 0.08 -0.02 0.01 -0.04 7.75 7.78 2py2E1 LEU 120 H -0.04 0.08 0.11 -0.55 8.37 7.97 2py2E1 LEU 120 HA 0.23 0.20 0.27 -0.75 4.35 4.30 2py2E1 LEU 120 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.54 2py2E1 LEU 120 HB3 -0.00 0.01 -0.28 -0.04 1.64 1.32 2py2E1 LEU 120 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 2py2E1 LEU 120 HD13 0.10 0.02 -0.22 -0.04 0.93 0.79 2py2E1 LEU 120 HD23 0.03 -0.03 0.06 -0.04 0.89 0.91 2py2E1 HIS 121 H 0.24 0.65 0.32 -0.55 8.41 9.08 2py2E1 HIS 121 HA -0.10 0.08 0.64 -0.75 4.63 4.50 2py2E1 HIS 121 HB2 -1.21 -0.04 -0.05 -0.04 3.26 1.91 2py2E1 HIS 121 HB3 -0.41 0.12 0.04 -0.04 3.20 2.90 2py2E1 HIS 121 HD2 -0.16 0.04 0.06 -0.04 6.97 6.87 2py2E1 HIS 121 HE1 -0.06 -0.09 -0.13 -0.04 7.75 7.42 2py2E1 SER 122 H 0.05 0.20 0.20 -0.55 8.46 8.36 2py2E1 SER 122 HA -0.10 0.42 0.52 -0.75 4.49 4.58 2py2E1 SER 122 HB2 0.08 0.05 0.01 -0.04 3.95 4.05 2py2E1 SER 122 HB3 -0.55 0.04 0.12 -0.04 3.93 3.49 2py2E1 SER 123 H -0.31 0.51 0.35 -0.55 8.46 8.46 2py2E1 SER 123 HA 0.11 0.06 0.80 -0.75 4.49 4.70 2py2E1 SER 123 HB2 0.05 0.00 0.02 -0.04 3.95 3.97 2py2E1 SER 123 HB3 0.20 0.06 -0.17 -0.04 3.93 3.98 2py2E1 ILE 124 H 0.08 0.55 0.28 -0.55 8.25 8.62 2py2E1 ILE 124 HA 0.06 0.25 1.07 -0.75 4.18 4.81 2py2E1 ILE 124 HB 0.10 -0.12 0.17 -0.04 1.89 1.99 2py2E1 ILE 124 HG12 0.11 0.04 -0.16 -0.04 1.49 1.44 2py2E1 ILE 124 HG13 0.07 -0.05 -0.13 -0.04 1.21 1.06 2py2E1 ILE 124 HG23 0.17 0.01 -0.10 -0.04 0.93 0.97 2py2E1 ILE 124 HD13 0.21 0.05 -0.23 -0.04 0.88 0.87 2py2E1 CYS 125 H -0.03 0.83 0.41 -0.55 8.50 9.16 2py2E1 CYS 125 HA 0.04 0.16 1.02 -0.75 4.58 5.05 2py2E1 CYS 125 HB2 -0.21 0.02 0.07 -0.04 2.97 2.80 2py2E1 CYS 125 HB3 0.17 0.04 -0.01 -0.04 2.97 3.13 2py2E1 ALA 126 H 0.10 0.61 0.34 -0.55 8.40 8.91 2py2E1 ALA 126 HA 0.07 0.42 0.91 -0.75 4.34 4.99 2py2E1 ALA 126 HB3 -0.36 -0.04 -0.05 -0.04 1.41 0.93 2py2E1 LYS 127 H -0.13 0.50 0.36 -0.55 8.42 8.60 2py2E1 LYS 127 HA -0.08 0.08 0.64 -0.75 4.32 4.19 2py2E1 LYS 127 HB2 -0.17 0.14 0.15 -0.04 1.87 1.95 2py2E1 LYS 127 HB3 -0.11 0.00 -0.05 -0.04 1.79 1.60 2py2E1 LYS 127 HG2 -0.51 -0.10 -0.14 -0.04 1.46 0.67 2py2E1 LYS 127 HG3 -0.39 0.01 -0.15 -0.04 1.46 0.89 2py2E1 LYS 127 HD2 -0.40 0.04 -0.07 -0.04 1.69 1.22 2py2E1 LYS 127 HD3 -0.53 0.10 -0.25 -0.04 1.68 0.95 2py2E1 LYS 127 HE2 -2.81 -0.09 -0.12 -0.04 2.99 -0.07 2py2E1 LYS 127 HE3 -0.94 -0.07 -0.07 -0.04 2.99 1.87 2py2E1 PRO 128 HA -0.08 0.15 0.74 -0.51 4.44 4.74 2py2E1 PRO 128 HB2 -0.05 0.12 0.07 -0.04 2.28 2.37 2py2E1 PRO 128 HB3 -0.05 -0.02 0.17 -0.04 2.02 2.08 2py2E1 PRO 128 HG2 -0.08 0.04 0.06 -0.04 2.03 2.01 2py2E1 PRO 128 HG3 -0.05 0.01 0.09 -0.04 2.03 2.05 2py2E1 PRO 128 HD2 -0.08 0.19 0.28 -0.04 3.68 4.02 2py2E1 PRO 128 HD3 -0.06 0.08 0.19 -0.04 3.65 3.82 2py2E1 LEU 129 H -0.05 0.52 0.22 -0.55 8.37 8.51 2py2E1 LEU 129 HA -0.09 0.05 0.45 -0.75 4.35 4.01 2py2E1 LEU 129 HB2 -0.03 -0.10 -0.18 -0.04 1.64 1.29 2py2E1 LEU 129 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.57 2py2E1 LEU 129 HG -0.03 0.21 -0.15 -0.04 1.64 1.63 2py2E1 LEU 129 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 2py2E1 LEU 129 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 2py2E1 LYS 130 H -0.08 0.11 0.04 -0.55 8.42 7.93 2py2E1 LYS 130 HA -0.06 0.20 0.44 -0.75 4.32 4.15 2py2E1 LYS 130 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.83 2py2E1 LYS 130 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.73 2py2E1 LYS 130 HG2 -0.12 0.07 -0.03 -0.04 1.46 1.35 2py2E1 LYS 130 HG3 -0.09 -0.02 -0.00 -0.04 1.46 1.31 2py2E1 LYS 130 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.55 2py2E1 LYS 130 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 2py2E1 LYS 130 HE2 -0.06 0.04 -0.25 -0.04 2.99 2.68 2py2E1 LYS 130 HE3 -0.09 0.20 -0.29 -0.04 2.99 2.77