============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 7 1.000 5.812 21.869 5.627 -99.200 -91.000 TRP 17 1.040 -10.570 24.013 6.290 -99.200 -91.000 TRP6 17 1.020 -9.066 23.770 8.097 -99.200 -91.000 PHE 24 1.000 -10.774 26.638 12.461 -99.200 -91.000 HIS 32 0.900 -8.593 32.238 0.961 -99.200 -91.000 PHE 51 1.000 10.949 29.194 14.818 -99.200 -91.000 PHE 52 1.000 15.272 30.259 17.892 -99.200 -91.000 PHE 69 1.000 16.663 28.939 12.466 -99.200 -91.000 PHE 73 1.000 14.894 25.498 7.516 -99.200 -91.000 HIS 75 0.900 19.430 15.876 11.236 -99.200 -91.000 TYR 82 0.840 12.442 16.702 12.712 -99.200 -91.000 TYR 83 0.840 6.146 17.196 6.835 -99.200 -91.000 HIS 105 0.900 9.328 7.274 8.345 -99.200 -91.000 PHE 107 1.000 12.187 -1.574 11.463 -99.200 -91.000 HIS 109 0.900 -0.166 -1.053 14.650 -99.200 -91.000 TYR 149 0.840 -0.007 3.400 14.062 -99.200 -91.000 PHE 162 1.000 -5.794 24.258 21.160 -99.200 -91.000 TYR 163 0.840 -3.243 20.069 22.259 -99.200 -91.000 PHE 166 1.000 -7.562 21.238 17.367 -99.200 -91.000 TYR 168 0.840 -4.725 15.250 18.413 -99.200 -91.000 TYR 175 0.840 5.303 12.742 28.128 -99.200 -91.000 PHE 180 1.000 18.972 12.254 30.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o28A1 PRO 3 HA -0.05 -0.15 0.13 -0.51 4.44 3.87 2o28A1 PRO 3 HB2 -0.02 0.00 -0.07 -0.04 2.28 2.14 2o28A1 PRO 3 HB3 -0.01 0.12 -0.27 -0.04 2.02 1.83 2o28A1 PRO 3 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 2o28A1 PRO 3 HG3 0.03 -0.02 0.02 -0.04 2.03 2.01 2o28A1 PRO 3 HD2 -0.01 0.02 0.05 -0.04 3.68 3.71 2o28A1 PRO 3 HD3 0.01 -0.02 0.01 -0.04 3.65 3.61 2o28A1 ASP 4 H -0.11 0.06 0.12 -0.55 8.40 7.92 2o28A1 ASP 4 HA -0.04 0.27 0.69 -0.75 4.63 4.79 2o28A1 ASP 4 HB2 -0.04 -0.05 0.19 -0.04 2.71 2.77 2o28A1 ASP 4 HB3 -0.04 0.15 -0.10 -0.04 2.70 2.67 2o28A1 GLU 5 H -0.04 0.22 0.13 -0.55 8.60 8.36 2o28A1 GLU 5 HA -0.05 0.09 0.49 -0.75 4.29 4.06 2o28A1 GLU 5 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 2o28A1 GLU 5 HB3 -0.04 0.06 0.12 -0.04 1.99 2.09 2o28A1 GLU 5 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 2o28A1 GLU 5 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 2o28A1 THR 6 H -0.05 -0.07 -0.31 -0.55 8.28 7.29 2o28A1 THR 6 HA -0.01 0.11 0.35 -0.75 4.39 4.08 2o28A1 THR 6 HB -0.01 -0.10 0.06 -0.04 4.32 4.23 2o28A1 THR 6 HG23 0.04 0.08 -0.08 -0.04 1.22 1.21 2o28A1 PRO 7 HA 0.03 0.20 0.46 -0.51 4.44 4.62 2o28A1 PRO 7 HB2 -0.21 0.09 0.14 -0.04 2.28 2.25 2o28A1 PRO 7 HB3 -0.11 0.02 0.12 -0.04 2.02 2.01 2o28A1 PRO 7 HG2 -0.05 0.04 -0.01 -0.04 2.03 1.96 2o28A1 PRO 7 HG3 -0.07 -0.02 0.13 -0.04 2.03 2.02 2o28A1 PRO 7 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 2o28A1 PRO 7 HD3 -0.03 0.14 0.24 -0.04 3.65 3.97 2o28A1 MET 8 H -0.02 0.36 0.25 -0.55 8.47 8.52 2o28A1 MET 8 HA -0.12 0.05 0.50 -0.75 4.52 4.19 2o28A1 MET 8 HB2 -0.42 -0.03 0.12 -0.04 2.15 1.78 2o28A1 MET 8 HB3 0.01 -0.06 0.18 -0.04 2.03 2.11 2o28A1 MET 8 HG2 -0.17 0.16 -0.10 -0.04 2.63 2.48 2o28A1 MET 8 HG3 -0.61 -0.02 0.04 -0.04 2.56 1.93 2o28A1 MET 8 HE3 -0.61 0.01 -0.01 -0.04 2.10 1.44 2o28A1 PHE 9 H -0.33 0.08 -0.00 -0.55 8.34 7.53 2o28A1 PHE 9 HA -0.05 0.21 0.59 -0.75 4.62 4.61 2o28A1 PHE 9 HB2 0.07 -0.03 0.12 -0.04 3.15 3.26 2o28A1 PHE 9 HB3 -0.27 0.19 -0.04 -0.04 3.06 2.90 2o28A1 PHE 9 HD2 0.04 0.06 -0.13 -0.04 7.28 7.21 2o28A1 PHE 9 HE2 0.08 0.02 -0.26 -0.04 7.38 7.18 2o28A1 PHE 9 HZ 0.09 0.00 -0.21 -0.04 7.32 7.16 2o28A1 ASP 10 H 0.25 0.18 0.11 -0.55 8.40 8.39 2o28A1 ASP 10 HA 0.02 0.13 0.48 -0.75 4.63 4.51 2o28A1 ASP 10 HB2 0.10 0.09 0.16 -0.04 2.71 3.01 2o28A1 ASP 10 HB3 0.16 -0.02 0.17 -0.04 2.70 2.97 2o28A1 PRO 11 HA -0.12 0.09 0.45 -0.51 4.44 4.34 2o28A1 PRO 11 HB2 -0.06 0.02 0.03 -0.04 2.28 2.23 2o28A1 PRO 11 HB3 -0.11 0.07 0.18 -0.04 2.02 2.11 2o28A1 PRO 11 HG2 -0.06 0.03 0.14 -0.04 2.03 2.09 2o28A1 PRO 11 HG3 -0.13 0.09 0.19 -0.04 2.03 2.14 2o28A1 PRO 11 HD2 -0.03 0.03 0.27 -0.04 3.68 3.90 2o28A1 PRO 11 HD3 -0.08 0.34 0.38 -0.04 3.65 4.24 2o28A1 SER 12 H 0.01 0.13 -0.18 -0.55 8.46 7.88 2o28A1 SER 12 HA 0.01 0.06 0.43 -0.75 4.49 4.23 2o28A1 SER 12 HB2 0.04 0.01 -0.01 -0.04 3.95 3.95 2o28A1 SER 12 HB3 0.02 0.05 -0.00 -0.04 3.93 3.96 2o28A1 LEU 13 H 0.13 0.44 -0.40 -0.55 8.37 7.99 2o28A1 LEU 13 HA 0.06 0.05 0.26 -0.75 4.35 3.96 2o28A1 LEU 13 HB2 0.30 0.10 0.02 -0.04 1.64 2.02 2o28A1 LEU 13 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 2o28A1 LEU 13 HG 0.19 -0.03 0.07 -0.04 1.64 1.83 2o28A1 LEU 13 HD13 0.22 0.01 -0.00 -0.04 0.93 1.11 2o28A1 LEU 13 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 2o28A1 LEU 14 H 0.11 0.45 -0.32 -0.55 8.37 8.06 2o28A1 LEU 14 HA 0.06 0.06 0.51 -0.75 4.35 4.23 2o28A1 LEU 14 HB2 0.02 0.17 0.09 -0.04 1.64 1.88 2o28A1 LEU 14 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 2o28A1 LEU 14 HG 0.29 -0.02 -0.02 -0.04 1.64 1.84 2o28A1 LEU 14 HD13 0.06 -0.00 -0.12 -0.04 0.93 0.82 2o28A1 LEU 14 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 2o28A1 LYS 15 H 0.01 0.26 -0.11 -0.55 8.42 8.02 2o28A1 LYS 15 HA -0.04 0.06 0.69 -0.75 4.32 4.28 2o28A1 LYS 15 HB2 -0.01 0.07 -0.02 -0.04 1.87 1.87 2o28A1 LYS 15 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.78 2o28A1 LYS 15 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.35 2o28A1 LYS 15 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 2o28A1 LYS 15 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 2o28A1 LYS 15 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2o28A1 LYS 15 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2o28A1 LYS 15 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 2o28A1 GLU 16 H 0.03 0.22 -0.39 -0.55 8.60 7.92 2o28A1 GLU 16 HA 0.02 0.10 0.61 -0.75 4.29 4.27 2o28A1 GLU 16 HB2 0.03 0.06 0.04 -0.04 2.09 2.17 2o28A1 GLU 16 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 2o28A1 GLU 16 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 2o28A1 GLU 16 HG3 0.02 0.07 -0.11 -0.04 2.34 2.28 2o28A1 VAL 17 H 0.04 0.20 -0.23 -0.55 8.24 7.69 2o28A1 VAL 17 HA 0.05 0.01 0.46 -0.75 4.13 3.89 2o28A1 VAL 17 HB 0.08 0.16 0.06 -0.04 2.12 2.38 2o28A1 VAL 17 HG13 0.25 -0.05 -0.25 -0.04 0.97 0.88 2o28A1 VAL 17 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 2o28A1 ASP 18 H 0.06 0.17 0.10 -0.55 8.40 8.18 2o28A1 ASP 18 HA 0.10 0.11 0.60 -0.75 4.63 4.69 2o28A1 ASP 18 HB2 0.03 0.12 0.13 -0.04 2.71 2.96 2o28A1 ASP 18 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 2o28A1 TRP 19 H 0.29 0.37 0.12 -0.55 7.97 8.20 2o28A1 TRP 19 HA 0.00 0.07 0.20 -0.75 4.62 4.14 2o28A1 TRP 19 HB2 -0.02 0.09 0.09 -0.04 3.23 3.36 2o28A1 TRP 19 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.24 2o28A1 TRP 19 HD1 -0.03 -0.01 -0.07 -0.04 7.22 7.08 2o28A1 TRP 19 HE1 -0.15 0.11 0.04 -0.04 10.20 10.16 2o28A1 TRP 19 HE3 -0.01 0.02 -0.09 -0.04 7.59 7.47 2o28A1 TRP 19 HZ2 -0.93 0.10 0.00 -0.04 7.44 6.57 2o28A1 TRP 19 HZ3 0.02 -0.03 -0.20 -0.04 7.13 6.88 2o28A1 TRP 19 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.09 2o28A1 SER 20 H 0.08 0.05 -0.38 -0.55 8.46 7.67 2o28A1 SER 20 HA -0.08 0.11 0.42 -0.75 4.49 4.18 2o28A1 SER 20 HB2 -0.01 0.03 0.08 -0.04 3.95 4.00 2o28A1 SER 20 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2o28A1 GLN 21 H -0.06 0.40 -0.33 -0.55 8.47 7.93 2o28A1 GLN 21 HA -0.09 0.14 0.69 -0.75 4.36 4.35 2o28A1 GLN 21 HB2 -0.05 0.15 0.08 -0.04 2.15 2.29 2o28A1 GLN 21 HB3 -0.06 -0.03 0.10 -0.04 2.02 1.99 2o28A1 GLN 21 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 2o28A1 GLN 21 HG3 -0.02 -0.08 -0.01 -0.04 2.39 2.23 2o28A1 GLN 21 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2o28A1 GLN 21 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 2o28A1 ASN 22 H -0.42 0.38 -0.35 -0.55 8.53 7.59 2o28A1 ASN 22 HA -0.29 -0.06 0.45 -0.75 4.76 4.11 2o28A1 ASN 22 HB2 -1.57 -0.09 0.09 -0.04 2.88 1.26 2o28A1 ASN 22 HB3 -1.23 0.24 0.18 -0.04 2.79 1.94 2o28A1 ASN 22 HD21 0.17 0.41 -0.08 -0.04 7.03 7.49 2o28A1 ASN 22 HD22 -0.36 -0.03 -0.09 -0.04 7.74 7.22 2o28A1 THR 23 H -0.09 0.01 0.23 -0.55 8.28 7.88 2o28A1 THR 23 HA -0.10 0.21 0.82 -0.75 4.39 4.56 2o28A1 THR 23 HB -0.08 0.03 0.01 -0.04 4.32 4.25 2o28A1 THR 23 HG23 -0.04 0.02 0.02 -0.04 1.22 1.17 2o28A1 ALA 24 H -0.03 -0.09 0.08 -0.55 8.40 7.81 2o28A1 ALA 24 HA -0.23 0.12 0.58 -0.75 4.34 4.06 2o28A1 ALA 24 HB3 -0.17 -0.01 -0.03 -0.04 1.41 1.15 2o28A1 THR 25 H -0.21 0.09 0.16 -0.55 8.28 7.77 2o28A1 THR 25 HA -0.01 0.15 0.61 -0.75 4.39 4.39 2o28A1 THR 25 HB -0.11 -0.06 0.11 -0.04 4.32 4.22 2o28A1 THR 25 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 2o28A1 PHE 26 H 0.25 0.25 0.13 -0.55 8.34 8.41 2o28A1 PHE 26 HA 0.08 0.12 0.83 -0.75 4.62 4.90 2o28A1 PHE 26 HB2 0.16 -0.02 0.13 -0.04 3.15 3.38 2o28A1 PHE 26 HB3 0.14 0.19 0.01 -0.04 3.06 3.36 2o28A1 PHE 26 HD2 0.15 0.09 -0.10 -0.04 7.28 7.38 2o28A1 PHE 26 HE2 0.18 0.03 -0.14 -0.04 7.38 7.41 2o28A1 PHE 26 HZ 0.42 0.03 -0.49 -0.04 7.32 7.23 2o28A1 SER 27 H 0.14 0.26 -0.04 -0.55 8.46 8.26 2o28A1 SER 27 HA 0.11 -0.05 0.38 -0.75 4.49 4.18 2o28A1 SER 27 HB2 0.06 0.05 -0.10 -0.04 3.95 3.92 2o28A1 SER 27 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.91 2o28A1 PRO 28 HA 0.08 0.03 0.29 -0.51 4.44 4.33 2o28A1 PRO 28 HB2 0.06 0.16 -0.10 -0.04 2.28 2.36 2o28A1 PRO 28 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2o28A1 PRO 28 HG2 0.08 0.06 -0.06 -0.04 2.03 2.07 2o28A1 PRO 28 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 2o28A1 PRO 28 HD2 0.08 0.16 0.44 -0.04 3.68 4.33 2o28A1 PRO 28 HD3 0.06 0.06 0.13 -0.04 3.65 3.85 2o28A1 ALA 29 H 0.08 0.07 0.07 -0.55 8.40 8.07 2o28A1 ALA 29 HA 0.19 0.13 0.48 -0.75 4.34 4.38 2o28A1 ALA 29 HB3 0.09 0.00 0.10 -0.04 1.41 1.57 2o28A1 ILE 30 H 0.00 0.20 0.18 -0.55 8.25 8.08 2o28A1 ILE 30 HA -0.05 0.19 0.54 -0.75 4.18 4.11 2o28A1 ILE 30 HB -0.08 0.04 0.13 -0.04 1.89 1.93 2o28A1 ILE 30 HG12 0.13 -0.01 -0.06 -0.04 1.49 1.50 2o28A1 ILE 30 HG13 -0.34 -0.06 -0.31 -0.04 1.21 0.46 2o28A1 ILE 30 HG23 0.05 0.01 -0.25 -0.04 0.93 0.69 2o28A1 ILE 30 HD13 0.15 0.02 -0.07 -0.04 0.88 0.95 2o28A1 SER 31 H -0.26 0.55 -0.06 -0.55 8.46 8.15 2o28A1 SER 31 HA -1.43 0.20 0.61 -0.75 4.49 3.12 2o28A1 SER 31 HB2 -1.18 0.04 0.08 -0.04 3.95 2.85 2o28A1 SER 31 HB3 -0.53 0.13 -0.29 -0.04 3.93 3.20 2o28A1 PRO 32 HA -0.31 0.05 0.40 -0.51 4.44 4.07 2o28A1 PRO 32 HB2 -0.26 0.05 0.01 -0.04 2.28 2.04 2o28A1 PRO 32 HB3 -0.18 0.04 0.04 -0.04 2.02 1.88 2o28A1 PRO 32 HG2 -0.28 0.13 0.08 -0.04 2.03 1.93 2o28A1 PRO 32 HG3 -0.43 0.01 0.06 -0.04 2.03 1.63 2o28A1 PRO 32 HD2 -1.24 0.09 0.18 -0.04 3.68 2.67 2o28A1 PRO 32 HD3 -2.75 0.15 0.15 -0.04 3.65 1.16 2o28A1 THR 33 H -0.36 0.08 -0.26 -0.55 8.28 7.18 2o28A1 THR 33 HA -0.27 0.10 0.46 -0.75 4.39 3.92 2o28A1 THR 33 HB -0.21 -0.04 -0.04 -0.04 4.32 4.00 2o28A1 THR 33 HG23 -0.49 0.00 -0.05 -0.04 1.22 0.64 2o28A1 HIS 34 H -0.22 0.03 -0.42 -0.55 8.41 7.25 2o28A1 HIS 34 HA -0.09 0.19 0.78 -0.75 4.63 4.75 2o28A1 HIS 34 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.12 2o28A1 HIS 34 HB3 -0.07 -0.01 0.07 -0.04 3.20 3.15 2o28A1 HIS 34 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.86 2o28A1 HIS 34 HE1 -0.04 -0.00 -0.07 -0.04 7.75 7.60 2o28A1 PRO 35 HA -0.10 0.04 0.39 -0.51 4.44 4.27 2o28A1 PRO 35 HB2 -0.03 -0.05 -0.17 -0.04 2.28 2.00 2o28A1 PRO 35 HB3 -0.09 0.02 -0.03 -0.04 2.02 1.88 2o28A1 PRO 35 HG2 -0.04 0.15 -0.26 -0.04 2.03 1.84 2o28A1 PRO 35 HG3 -0.07 -0.18 -0.13 -0.04 2.03 1.61 2o28A1 PRO 35 HD2 -0.08 0.14 0.10 -0.04 3.68 3.80 2o28A1 PRO 35 HD3 -0.15 0.25 -0.43 -0.04 3.65 3.28 2o28A1 GLY 36 H 0.01 0.09 -0.35 -0.55 8.43 7.63 2o28A1 GLY 36 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 2o28A1 GLY 36 HA3 0.02 0.21 0.63 -0.51 4.01 4.35 2o28A1 GLU 37 H 0.02 0.14 0.11 -0.55 8.60 8.32 2o28A1 GLU 37 HA 0.02 0.01 0.47 -0.75 4.29 4.03 2o28A1 GLU 37 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 2o28A1 GLU 37 HB3 0.01 0.02 0.13 -0.04 1.99 2.12 2o28A1 GLU 37 HG2 0.01 0.02 -0.18 -0.04 2.34 2.14 2o28A1 GLU 37 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2o28A1 GLY 38 H 0.01 0.15 0.23 -0.55 8.43 8.27 2o28A1 GLY 38 HA2 0.00 -0.02 0.37 -0.51 4.01 3.86 2o28A1 GLY 38 HA3 0.01 0.09 0.56 -0.51 4.01 4.15 2o28A1 LEU 39 H -0.00 0.43 -0.06 -0.55 8.37 8.20 2o28A1 LEU 39 HA -0.00 0.27 1.09 -0.75 4.35 4.95 2o28A1 LEU 39 HB2 -0.00 0.07 -0.24 -0.04 1.64 1.42 2o28A1 LEU 39 HB3 -0.00 -0.05 -0.16 -0.04 1.64 1.39 2o28A1 LEU 39 HG 0.01 0.09 -0.47 -0.04 1.64 1.23 2o28A1 LEU 39 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 2o28A1 LEU 39 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.64 2o28A1 VAL 40 H -0.01 0.44 0.30 -0.55 8.24 8.41 2o28A1 VAL 40 HA -0.05 0.21 0.86 -0.75 4.13 4.39 2o28A1 VAL 40 HB -0.03 -0.09 0.07 -0.04 2.12 2.03 2o28A1 VAL 40 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 2o28A1 VAL 40 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 2o28A1 LEU 41 H -0.07 0.30 0.17 -0.55 8.37 8.22 2o28A1 LEU 41 HA -0.01 0.21 1.00 -0.75 4.35 4.79 2o28A1 LEU 41 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.55 2o28A1 LEU 41 HB3 -0.08 0.17 0.23 -0.04 1.64 1.91 2o28A1 LEU 41 HG 0.00 0.00 -0.23 -0.04 1.64 1.38 2o28A1 LEU 41 HD13 0.02 0.03 -0.14 -0.04 0.93 0.80 2o28A1 LEU 41 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2o28A1 ARG 42 H -0.01 0.68 0.33 -0.55 8.46 8.90 2o28A1 ARG 42 HA -0.08 0.12 0.71 -0.75 4.34 4.33 2o28A1 ARG 42 HB2 -0.11 0.04 0.10 -0.04 1.90 1.89 2o28A1 ARG 42 HB3 -0.07 0.03 -0.28 -0.04 1.80 1.44 2o28A1 ARG 42 HG2 -0.04 -0.05 -0.23 -0.04 1.67 1.30 2o28A1 ARG 42 HG3 -0.06 0.08 -0.23 -0.04 1.67 1.42 2o28A1 ARG 42 HD2 -0.07 0.08 -0.08 -0.04 3.22 3.11 2o28A1 ARG 42 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 2o28A1 PRO 43 HA -0.20 0.16 0.66 -0.51 4.44 4.55 2o28A1 PRO 43 HB2 -0.35 -0.01 0.13 -0.04 2.28 2.01 2o28A1 PRO 43 HB3 -0.97 -0.11 0.22 -0.04 2.02 1.12 2o28A1 PRO 43 HG2 -0.61 0.24 0.08 -0.04 2.03 1.69 2o28A1 PRO 43 HG3 -1.67 0.03 -0.04 -0.04 2.03 0.31 2o28A1 PRO 43 HD2 -0.23 0.10 0.23 -0.04 3.68 3.74 2o28A1 PRO 43 HD3 -0.26 0.13 0.25 -0.04 3.65 3.73 2o28A1 LEU 44 H 0.01 0.53 0.34 -0.55 8.37 8.71 2o28A1 LEU 44 HA -0.07 0.03 0.51 -0.75 4.35 4.06 2o28A1 LEU 44 HB2 -0.09 0.03 -0.01 -0.04 1.64 1.53 2o28A1 LEU 44 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 2o28A1 LEU 44 HG 0.15 0.07 -0.15 -0.04 1.64 1.67 2o28A1 LEU 44 HD13 -0.81 -0.02 -0.03 -0.04 0.93 0.03 2o28A1 LEU 44 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2o28A1 CYS 45 H -0.02 0.11 0.16 -0.55 8.50 8.20 2o28A1 CYS 45 HA 0.07 0.33 0.51 -0.75 4.58 4.74 2o28A1 CYS 45 HB2 -0.09 0.02 -0.11 -0.04 2.97 2.74 2o28A1 CYS 45 HB3 -0.03 0.16 -0.31 -0.04 2.97 2.75 2o28A1 THR 46 H -0.50 0.29 0.14 -0.55 8.28 7.66 2o28A1 THR 46 HA -0.09 0.10 0.31 -0.75 4.39 3.95 2o28A1 THR 46 HB -0.06 0.01 0.10 -0.04 4.32 4.33 2o28A1 THR 46 HG23 -0.80 0.04 0.03 -0.04 1.22 0.45 2o28A1 ALA 47 H -0.10 0.55 -0.15 -0.55 8.40 8.15 2o28A1 ALA 47 HA -0.04 0.08 0.37 -0.75 4.34 3.99 2o28A1 ALA 47 HB3 -0.04 0.02 -0.20 -0.04 1.41 1.15 2o28A1 ASP 48 H -0.05 0.40 -0.50 -0.55 8.40 7.70 2o28A1 ASP 48 HA -0.04 0.12 0.49 -0.75 4.63 4.45 2o28A1 ASP 48 HB2 -0.14 0.21 0.08 -0.04 2.71 2.82 2o28A1 ASP 48 HB3 -0.13 -0.07 0.05 -0.04 2.70 2.51 2o28A1 LEU 49 H -0.15 0.47 -0.30 -0.55 8.37 7.84 2o28A1 LEU 49 HA -0.28 -0.02 0.50 -0.75 4.35 3.79 2o28A1 LEU 49 HB2 -0.66 0.07 0.16 -0.04 1.64 1.17 2o28A1 LEU 49 HB3 -0.15 0.05 0.09 -0.04 1.64 1.59 2o28A1 LEU 49 HG -0.10 0.02 -0.18 -0.04 1.64 1.34 2o28A1 LEU 49 HD13 -0.24 -0.01 0.06 -0.04 0.93 0.70 2o28A1 LEU 49 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 2o28A1 ASN 50 H -0.05 0.38 -0.31 -0.55 8.53 8.00 2o28A1 ASN 50 HA -0.01 0.10 0.70 -0.75 4.76 4.80 2o28A1 ASN 50 HB2 -0.02 0.16 0.10 -0.04 2.88 3.07 2o28A1 ASN 50 HB3 -0.01 0.02 0.20 -0.04 2.79 2.95 2o28A1 ASN 50 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.90 2o28A1 ASN 50 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 2o28A1 ARG 51 H 0.00 0.36 -0.45 -0.55 8.46 7.82 2o28A1 ARG 51 HA 0.01 0.37 0.96 -0.75 4.34 4.93 2o28A1 ARG 51 HB2 0.00 -0.09 0.15 -0.04 1.90 1.92 2o28A1 ARG 51 HB3 0.01 -0.09 0.19 -0.04 1.80 1.88 2o28A1 ARG 51 HG2 -0.01 0.26 0.02 -0.04 1.67 1.90 2o28A1 ARG 51 HG3 -0.02 0.04 -0.18 -0.04 1.67 1.47 2o28A1 ARG 51 HD2 -0.02 -0.13 -0.16 -0.04 3.22 2.87 2o28A1 ARG 51 HD3 -0.01 -0.00 -0.19 -0.04 3.22 2.98 2o28A1 GLY 52 H 0.04 0.19 -0.17 -0.55 8.43 7.94 2o28A1 GLY 52 HA2 0.05 0.01 0.31 -0.51 4.01 3.86 2o28A1 GLY 52 HA3 0.04 0.17 0.39 -0.51 4.01 4.10 2o28A1 PHE 53 H 0.15 0.31 -0.16 -0.55 8.34 8.08 2o28A1 PHE 53 HA -0.08 0.07 0.40 -0.75 4.62 4.26 2o28A1 PHE 53 HB2 -0.10 0.10 -0.01 -0.04 3.15 3.10 2o28A1 PHE 53 HB3 -0.25 -0.04 0.05 -0.04 3.06 2.78 2o28A1 PHE 53 HD2 -0.31 -0.00 -0.06 -0.04 7.28 6.87 2o28A1 PHE 53 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2o28A1 PHE 53 HZ 0.00 0.02 -0.10 -0.04 7.32 7.21 2o28A1 PHE 54 H 0.08 0.16 -0.08 -0.55 8.34 7.94 2o28A1 PHE 54 HA -0.32 0.05 0.36 -0.75 4.62 3.95 2o28A1 PHE 54 HB2 -0.07 -0.00 0.10 -0.04 3.15 3.13 2o28A1 PHE 54 HB3 -0.08 0.15 0.03 -0.04 3.06 3.12 2o28A1 PHE 54 HD2 -0.10 0.03 0.04 -0.04 7.28 7.21 2o28A1 PHE 54 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 2o28A1 PHE 54 HZ 0.43 -0.02 -0.06 -0.04 7.32 7.63 2o28A1 LYS 55 H 0.05 0.07 -0.34 -0.55 8.42 7.64 2o28A1 LYS 55 HA 0.02 0.06 0.46 -0.75 4.32 4.11 2o28A1 LYS 55 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 2o28A1 LYS 55 HB3 0.02 0.15 0.14 -0.04 1.79 2.06 2o28A1 LYS 55 HG2 0.01 0.01 -0.24 -0.04 1.46 1.20 2o28A1 LYS 55 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2o28A1 LYS 55 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2o28A1 LYS 55 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 2o28A1 LYS 55 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2o28A1 LYS 55 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2o28A1 VAL 56 H -0.04 0.45 -0.18 -0.55 8.24 7.91 2o28A1 VAL 56 HA -0.02 0.01 0.42 -0.75 4.13 3.79 2o28A1 VAL 56 HB -0.06 0.10 0.02 -0.04 2.12 2.14 2o28A1 VAL 56 HG13 0.01 -0.05 -0.35 -0.04 0.97 0.53 2o28A1 VAL 56 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 2o28A1 LEU 57 H -0.27 0.44 -0.04 -0.55 8.37 7.95 2o28A1 LEU 57 HA -0.11 0.01 0.37 -0.75 4.35 3.87 2o28A1 LEU 57 HB2 -0.29 0.06 0.10 -0.04 1.64 1.47 2o28A1 LEU 57 HB3 -0.12 -0.00 -0.05 -0.04 1.64 1.42 2o28A1 LEU 57 HG -0.76 0.05 -0.03 -0.04 1.64 0.86 2o28A1 LEU 57 HD13 -0.84 -0.02 -0.10 -0.04 0.93 -0.07 2o28A1 LEU 57 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 2o28A1 GLY 58 H -0.02 0.59 -0.25 -0.55 8.43 8.20 2o28A1 GLY 58 HA2 0.01 0.14 0.38 -0.51 4.01 4.04 2o28A1 GLY 58 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 2o28A1 GLN 59 H -0.02 0.46 -0.62 -0.55 8.47 7.75 2o28A1 GLN 59 HA -0.00 0.07 0.65 -0.75 4.36 4.32 2o28A1 GLN 59 HB2 -0.01 0.19 0.05 -0.04 2.15 2.34 2o28A1 GLN 59 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.99 2o28A1 GLN 59 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 2o28A1 GLN 59 HG3 -0.01 0.20 0.02 -0.04 2.39 2.56 2o28A1 GLN 59 HE21 0.00 -0.19 0.04 -0.04 6.97 6.78 2o28A1 GLN 59 HE22 -0.00 0.29 -0.08 -0.04 7.69 7.86 2o28A1 LEU 60 H -0.01 0.61 -0.24 -0.55 8.37 8.19 2o28A1 LEU 60 HA -0.00 0.08 0.75 -0.75 4.35 4.41 2o28A1 LEU 60 HB2 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2o28A1 LEU 60 HB3 -0.01 0.15 0.14 -0.04 1.64 1.88 2o28A1 LEU 60 HG 0.02 -0.03 -0.24 -0.04 1.64 1.34 2o28A1 LEU 60 HD13 0.01 0.02 0.04 -0.04 0.93 0.97 2o28A1 LEU 60 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2o28A1 THR 61 H 0.01 0.52 0.10 -0.55 8.28 8.36 2o28A1 THR 61 HA 0.01 0.09 0.43 -0.75 4.39 4.18 2o28A1 THR 61 HB 0.02 0.10 -0.22 -0.04 4.32 4.18 2o28A1 THR 61 HG23 0.03 0.04 -0.18 -0.04 1.22 1.07 2o28A1 GLU 62 H 0.02 0.07 0.09 -0.55 8.60 8.24 2o28A1 GLU 62 HA 0.02 0.06 0.33 -0.75 4.29 3.94 2o28A1 GLU 62 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 2o28A1 GLU 62 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 2o28A1 GLU 62 HG2 0.01 0.00 0.02 -0.04 2.34 2.34 2o28A1 GLU 62 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2o28A1 THR 63 H 0.02 0.17 0.01 -0.55 8.28 7.93 2o28A1 THR 63 HA 0.07 0.06 0.51 -0.75 4.39 4.28 2o28A1 THR 63 HB 0.22 -0.05 0.03 -0.04 4.32 4.49 2o28A1 THR 63 HG23 0.04 0.11 -0.49 -0.04 1.22 0.84 2o28A1 GLY 64 H 0.00 0.09 -0.11 -0.55 8.43 7.87 2o28A1 GLY 64 HA2 -0.04 0.12 0.28 -0.51 4.01 3.87 2o28A1 GLY 64 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.77 2o28A1 VAL 65 H -0.04 0.09 0.10 -0.55 8.24 7.84 2o28A1 VAL 65 HA -0.10 0.07 0.28 -0.75 4.13 3.62 2o28A1 VAL 65 HB -0.05 0.04 0.05 -0.04 2.12 2.12 2o28A1 VAL 65 HG13 -0.03 0.00 0.09 -0.04 0.97 1.00 2o28A1 VAL 65 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2o28A1 VAL 66 H -0.17 0.26 0.18 -0.55 8.24 7.96 2o28A1 VAL 66 HA -0.06 0.06 0.64 -0.75 4.13 4.02 2o28A1 VAL 66 HB -0.46 0.05 0.02 -0.04 2.12 1.69 2o28A1 VAL 66 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.82 2o28A1 VAL 66 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.68 2o28A1 SER 67 H -0.01 0.11 0.11 -0.55 8.46 8.13 2o28A1 SER 67 HA -0.02 0.23 0.62 -0.75 4.49 4.57 2o28A1 SER 67 HB2 0.01 0.08 0.17 -0.04 3.95 4.17 2o28A1 SER 67 HB3 -0.00 0.09 0.13 -0.04 3.93 4.11 2o28A1 PRO 68 HA 0.11 0.11 0.58 -0.51 4.44 4.73 2o28A1 PRO 68 HB2 0.04 -0.00 0.10 -0.04 2.28 2.37 2o28A1 PRO 68 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2o28A1 PRO 68 HG2 0.01 0.08 0.12 -0.04 2.03 2.20 2o28A1 PRO 68 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 2o28A1 PRO 68 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 2o28A1 PRO 68 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 2o28A1 GLU 69 H 0.04 0.14 -0.10 -0.55 8.60 8.14 2o28A1 GLU 69 HA 0.06 0.13 0.49 -0.75 4.29 4.22 2o28A1 GLU 69 HB2 0.03 -0.01 0.10 -0.04 2.09 2.16 2o28A1 GLU 69 HB3 0.03 0.05 -0.07 -0.04 1.99 1.96 2o28A1 GLU 69 HG2 0.03 0.01 0.00 -0.04 2.34 2.33 2o28A1 GLU 69 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2o28A1 GLN 70 H 0.06 0.02 -0.24 -0.55 8.47 7.77 2o28A1 GLN 70 HA 0.05 0.10 0.54 -0.75 4.36 4.29 2o28A1 GLN 70 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 2o28A1 GLN 70 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 2o28A1 GLN 70 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 2o28A1 GLN 70 HG3 0.08 0.03 -0.14 -0.04 2.39 2.32 2o28A1 GLN 70 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 2o28A1 GLN 70 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.68 2o28A1 PHE 71 H 0.25 0.58 -0.12 -0.55 8.34 8.50 2o28A1 PHE 71 HA 0.18 0.03 0.42 -0.75 4.62 4.50 2o28A1 PHE 71 HB2 0.20 0.02 0.05 -0.04 3.15 3.39 2o28A1 PHE 71 HB3 0.11 0.10 0.16 -0.04 3.06 3.40 2o28A1 PHE 71 HD2 0.32 0.04 -0.04 -0.04 7.28 7.56 2o28A1 PHE 71 HE2 0.10 0.00 0.02 -0.04 7.38 7.46 2o28A1 PHE 71 HZ -0.06 0.03 -0.10 -0.04 7.32 7.15 2o28A1 MET 72 H 0.18 0.55 -0.14 -0.55 8.47 8.51 2o28A1 MET 72 HA -0.12 -0.01 0.47 -0.75 4.52 4.12 2o28A1 MET 72 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 2o28A1 MET 72 HB3 0.01 -0.02 0.05 -0.04 2.03 2.03 2o28A1 MET 72 HG2 0.04 -0.09 0.06 -0.04 2.63 2.59 2o28A1 MET 72 HG3 0.22 0.12 0.10 -0.04 2.56 2.96 2o28A1 MET 72 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.02 2o28A1 LYS 73 H 0.03 0.50 -0.21 -0.55 8.42 8.20 2o28A1 LYS 73 HA 0.02 0.03 0.51 -0.75 4.32 4.12 2o28A1 LYS 73 HB2 0.02 0.04 0.14 -0.04 1.87 2.04 2o28A1 LYS 73 HB3 0.02 0.10 0.20 -0.04 1.79 2.06 2o28A1 LYS 73 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.26 2o28A1 LYS 73 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2o28A1 LYS 73 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.64 2o28A1 LYS 73 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2o28A1 LYS 73 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2o28A1 LYS 73 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2o28A1 SER 74 H -0.01 0.49 -0.12 -0.55 8.46 8.28 2o28A1 SER 74 HA -0.01 0.03 0.39 -0.75 4.49 4.14 2o28A1 SER 74 HB2 -0.03 0.06 0.15 -0.04 3.95 4.10 2o28A1 SER 74 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.85 2o28A1 PHE 75 H -0.13 0.62 -0.06 -0.55 8.34 8.21 2o28A1 PHE 75 HA -0.24 -0.02 0.39 -0.75 4.62 3.99 2o28A1 PHE 75 HB2 -0.75 0.03 0.08 -0.04 3.15 2.47 2o28A1 PHE 75 HB3 -0.31 0.06 0.15 -0.04 3.06 2.92 2o28A1 PHE 75 HD2 -0.21 0.03 -0.26 -0.04 7.28 6.79 2o28A1 PHE 75 HE2 -0.08 0.01 -0.37 -0.04 7.38 6.89 2o28A1 PHE 75 HZ -0.08 0.19 -0.22 -0.04 7.32 7.18 2o28A1 GLU 76 H 0.10 0.62 -0.14 -0.55 8.60 8.64 2o28A1 GLU 76 HA 0.09 0.02 0.39 -0.75 4.29 4.04 2o28A1 GLU 76 HB2 0.05 0.10 0.18 -0.04 2.09 2.38 2o28A1 GLU 76 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 2o28A1 GLU 76 HG2 0.10 0.08 0.10 -0.04 2.34 2.58 2o28A1 GLU 76 HG3 0.05 -0.05 0.02 -0.04 2.34 2.32 2o28A1 HIS 77 H 0.04 0.52 -0.17 -0.55 8.41 8.26 2o28A1 HIS 77 HA -0.07 0.01 0.50 -0.75 4.63 4.31 2o28A1 HIS 77 HB2 -0.06 0.00 0.14 -0.04 3.26 3.30 2o28A1 HIS 77 HB3 -0.13 0.09 0.20 -0.04 3.20 3.32 2o28A1 HIS 77 HD2 -0.17 -0.01 -0.10 -0.04 6.97 6.65 2o28A1 HIS 77 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 2o28A1 MET 78 H -0.25 0.65 -0.01 -0.55 8.47 8.31 2o28A1 MET 78 HA -0.72 -0.02 0.47 -0.75 4.52 3.50 2o28A1 MET 78 HB2 -0.47 0.10 0.16 -0.04 2.15 1.89 2o28A1 MET 78 HB3 -0.50 -0.09 0.02 -0.04 2.03 1.42 2o28A1 MET 78 HG2 -1.32 -0.05 0.00 -0.04 2.63 1.22 2o28A1 MET 78 HG3 -0.40 0.17 0.06 -0.04 2.56 2.34 2o28A1 MET 78 HE3 -0.04 -0.02 -0.10 -0.04 2.10 1.90 2o28A1 LYS 79 H -0.36 0.73 0.00 -0.55 8.42 8.24 2o28A1 LYS 79 HA -0.23 0.11 0.56 -0.75 4.32 4.01 2o28A1 LYS 79 HB2 -0.38 -0.07 0.14 -0.04 1.87 1.53 2o28A1 LYS 79 HB3 -0.10 0.02 0.19 -0.04 1.79 1.86 2o28A1 LYS 79 HG2 -0.04 -0.05 -0.13 -0.04 1.46 1.20 2o28A1 LYS 79 HG3 -0.07 0.27 0.19 -0.04 1.46 1.80 2o28A1 LYS 79 HD2 0.15 0.01 -0.02 -0.04 1.69 1.79 2o28A1 LYS 79 HD3 0.11 -0.10 -0.02 -0.04 1.68 1.62 2o28A1 LYS 79 HE2 0.03 0.10 -0.03 -0.04 2.99 3.04 2o28A1 LYS 79 HE3 0.07 -0.10 -0.05 -0.04 2.99 2.87 2o28A1 LYS 80 H -0.16 0.50 -0.18 -0.55 8.42 8.02 2o28A1 LYS 80 HA -0.06 0.00 0.26 -0.75 4.32 3.77 2o28A1 LYS 80 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.88 2o28A1 LYS 80 HB3 -0.11 0.09 0.23 -0.04 1.79 1.96 2o28A1 LYS 80 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 2o28A1 LYS 80 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 2o28A1 LYS 80 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2o28A1 LYS 80 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2o28A1 LYS 80 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 2o28A1 LYS 80 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2o28A1 SER 81 H -0.20 0.38 -0.18 -0.55 8.46 7.91 2o28A1 SER 81 HA -0.07 0.04 0.45 -0.75 4.49 4.16 2o28A1 SER 81 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2o28A1 SER 81 HB3 -0.20 0.06 0.15 -0.04 3.93 3.90 2o28A1 GLY 82 H -0.09 0.45 -0.27 -0.55 8.43 7.98 2o28A1 GLY 82 HA2 -0.09 0.06 0.39 -0.51 4.01 3.85 2o28A1 GLY 82 HA3 -0.02 0.07 0.61 -0.51 4.01 4.16 2o28A1 ASP 83 H 0.01 0.05 -0.29 -0.55 8.40 7.62 2o28A1 ASP 83 HA 0.07 0.23 0.82 -0.75 4.63 4.99 2o28A1 ASP 83 HB2 0.06 -0.06 0.03 -0.04 2.71 2.70 2o28A1 ASP 83 HB3 -0.06 0.06 0.24 -0.04 2.70 2.90 2o28A1 TYR 84 H -0.12 0.22 0.00 -0.55 8.29 7.84 2o28A1 TYR 84 HA -0.09 0.22 1.00 -0.75 4.56 4.93 2o28A1 TYR 84 HB2 -0.23 0.14 0.09 -0.04 3.06 3.03 2o28A1 TYR 84 HB3 -0.15 -0.09 -0.05 -0.04 2.98 2.64 2o28A1 TYR 84 HD2 -0.08 -0.03 -0.04 -0.04 7.15 6.95 2o28A1 TYR 84 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.74 2o28A1 TYR 85 H 0.05 0.67 0.16 -0.55 8.29 8.61 2o28A1 TYR 85 HA -0.25 0.15 0.77 -0.75 4.56 4.47 2o28A1 TYR 85 HB2 -0.29 -0.03 0.19 -0.04 3.06 2.89 2o28A1 TYR 85 HB3 -0.79 -0.03 0.04 -0.04 2.98 2.16 2o28A1 TYR 85 HD2 -1.35 0.03 -0.24 -0.04 7.15 5.55 2o28A1 TYR 85 HE2 -0.18 -0.02 -0.10 -0.04 6.85 6.51 2o28A1 VAL 86 H 0.14 0.19 -0.08 -0.55 8.24 7.94 2o28A1 VAL 86 HA 0.15 0.14 0.77 -0.75 4.13 4.44 2o28A1 VAL 86 HB 0.04 -0.05 0.13 -0.04 2.12 2.20 2o28A1 VAL 86 HG13 0.15 0.01 -0.12 -0.04 0.97 0.96 2o28A1 VAL 86 HG23 0.13 0.00 -0.07 -0.04 0.95 0.97 2o28A1 THR 87 H 0.16 0.80 0.47 -0.55 8.28 9.17 2o28A1 THR 87 HA 0.18 0.12 0.82 -0.75 4.39 4.75 2o28A1 THR 87 HB 0.15 0.02 0.10 -0.04 4.32 4.55 2o28A1 THR 87 HG23 0.14 -0.01 -0.19 -0.04 1.22 1.12 2o28A1 VAL 88 H 0.04 0.80 0.33 -0.55 8.24 8.86 2o28A1 VAL 88 HA 0.08 0.24 1.15 -0.75 4.13 4.85 2o28A1 VAL 88 HB 0.05 0.03 0.13 -0.04 2.12 2.30 2o28A1 VAL 88 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 2o28A1 VAL 88 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 2o28A1 VAL 89 H 0.06 0.48 0.32 -0.55 8.24 8.55 2o28A1 VAL 89 HA 0.01 0.37 0.99 -0.75 4.13 4.74 2o28A1 VAL 89 HB 0.04 -0.14 0.09 -0.04 2.12 2.07 2o28A1 VAL 89 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 2o28A1 VAL 89 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 2o28A1 GLU 90 H -0.00 0.67 0.28 -0.55 8.60 9.01 2o28A1 GLU 90 HA 0.02 0.19 1.04 -0.75 4.29 4.77 2o28A1 GLU 90 HB2 -0.01 -0.02 -0.13 -0.04 2.09 1.89 2o28A1 GLU 90 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2o28A1 GLU 90 HG2 -0.00 0.01 -0.63 -0.04 2.34 1.69 2o28A1 GLU 90 HG3 0.00 0.01 -0.40 -0.04 2.34 1.91 2o28A1 ASP 91 H 0.01 0.63 0.22 -0.55 8.40 8.71 2o28A1 ASP 91 HA 0.01 0.26 0.86 -0.75 4.63 5.00 2o28A1 ASP 91 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 2o28A1 ASP 91 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 2o28A1 VAL 92 H -0.00 0.79 0.29 -0.55 8.24 8.77 2o28A1 VAL 92 HA -0.01 0.03 0.25 -0.75 4.13 3.65 2o28A1 VAL 92 HB -0.01 0.01 0.02 -0.04 2.12 2.11 2o28A1 VAL 92 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2o28A1 VAL 92 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 2o28A1 THR 93 H 0.00 0.15 -0.04 -0.55 8.28 7.85 2o28A1 THR 93 HA -0.00 0.10 0.47 -0.75 4.39 4.21 2o28A1 THR 93 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2o28A1 THR 93 HG23 0.00 0.00 0.03 -0.04 1.22 1.22 2o28A1 LEU 94 H 0.00 0.07 -0.25 -0.55 8.37 7.65 2o28A1 LEU 94 HA 0.00 0.19 0.71 -0.75 4.35 4.50 2o28A1 LEU 94 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2o28A1 LEU 94 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2o28A1 LEU 94 HG 0.01 -0.08 -0.07 -0.04 1.64 1.46 2o28A1 LEU 94 HD13 0.01 0.00 -0.02 -0.04 0.93 0.87 2o28A1 LEU 94 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2o28A1 GLY 95 H 0.00 0.21 -0.25 -0.55 8.43 7.84 2o28A1 GLY 95 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.72 2o28A1 GLY 95 HA3 -0.00 0.04 0.47 -0.51 4.01 4.00 2o28A1 GLN 96 H 0.01 0.19 -0.08 -0.55 8.47 8.05 2o28A1 GLN 96 HA 0.02 0.26 1.00 -0.75 4.36 4.88 2o28A1 GLN 96 HB2 0.01 -0.12 -0.05 -0.04 2.15 1.95 2o28A1 GLN 96 HB3 0.02 0.11 -0.02 -0.04 2.02 2.10 2o28A1 GLN 96 HG2 0.01 0.04 -0.22 -0.04 2.40 2.18 2o28A1 GLN 96 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.22 2o28A1 GLN 96 HE21 0.01 -0.03 -0.17 -0.04 6.97 6.75 2o28A1 GLN 96 HE22 0.02 -0.05 -0.18 -0.04 7.69 7.44 2o28A1 ILE 97 H 0.04 0.78 0.29 -0.55 8.25 8.82 2o28A1 ILE 97 HA 0.04 0.10 0.68 -0.75 4.18 4.25 2o28A1 ILE 97 HB 0.11 0.01 -0.09 -0.04 1.89 1.89 2o28A1 ILE 97 HG12 0.06 0.13 -0.00 -0.04 1.49 1.64 2o28A1 ILE 97 HG13 0.12 -0.09 -0.03 -0.04 1.21 1.17 2o28A1 ILE 97 HG23 0.17 -0.03 -0.04 -0.04 0.93 0.99 2o28A1 ILE 97 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2o28A1 VAL 98 H 0.04 0.65 0.46 -0.55 8.24 8.84 2o28A1 VAL 98 HA 0.03 0.18 0.96 -0.75 4.13 4.54 2o28A1 VAL 98 HB 0.02 -0.06 0.10 -0.04 2.12 2.14 2o28A1 VAL 98 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 2o28A1 VAL 98 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2o28A1 ALA 99 H 0.06 0.28 0.36 -0.55 8.40 8.55 2o28A1 ALA 99 HA 0.05 0.23 0.74 -0.75 4.34 4.61 2o28A1 ALA 99 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 2o28A1 THR 100 H 0.07 0.63 0.37 -0.55 8.28 8.80 2o28A1 THR 100 HA 0.13 0.29 0.85 -0.75 4.39 4.91 2o28A1 THR 100 HB 0.28 -0.04 -0.05 -0.04 4.32 4.47 2o28A1 THR 100 HG23 0.06 0.03 -0.05 -0.04 1.22 1.22 2o28A1 ALA 101 H 0.12 0.72 0.43 -0.55 8.40 9.13 2o28A1 ALA 101 HA 0.09 0.23 0.32 -0.75 4.34 4.22 2o28A1 ALA 101 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 2o28A1 THR 102 H 0.07 0.55 0.22 -0.55 8.28 8.57 2o28A1 THR 102 HA 0.10 0.25 1.00 -0.75 4.39 4.99 2o28A1 THR 102 HB 0.07 0.03 0.06 -0.04 4.32 4.44 2o28A1 THR 102 HG23 0.10 -0.03 -0.35 -0.04 1.22 0.90 2o28A1 LEU 103 H 0.06 0.57 0.23 -0.55 8.37 8.68 2o28A1 LEU 103 HA -0.03 0.29 0.94 -0.75 4.35 4.79 2o28A1 LEU 103 HB2 -0.06 -0.03 0.05 -0.04 1.64 1.56 2o28A1 LEU 103 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 2o28A1 LEU 103 HG -0.10 0.00 -0.38 -0.04 1.64 1.13 2o28A1 LEU 103 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.79 2o28A1 LEU 103 HD23 -0.35 0.02 -0.12 -0.04 0.89 0.40 2o28A1 ILE 104 H -0.09 0.67 0.32 -0.55 8.25 8.60 2o28A1 ILE 104 HA -0.24 0.34 1.05 -0.75 4.18 4.57 2o28A1 ILE 104 HB -0.17 -0.06 0.09 -0.04 1.89 1.71 2o28A1 ILE 104 HG12 -0.67 0.02 -0.04 -0.04 1.49 0.76 2o28A1 ILE 104 HG13 -0.13 -0.10 -0.42 -0.04 1.21 0.51 2o28A1 ILE 104 HG23 -0.48 0.01 -0.14 -0.04 0.93 0.28 2o28A1 ILE 104 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 2o28A1 ILE 105 H -0.14 0.75 0.30 -0.55 8.25 8.61 2o28A1 ILE 105 HA -0.16 0.17 0.98 -0.75 4.18 4.42 2o28A1 ILE 105 HB -0.04 -0.01 0.18 -0.04 1.89 1.98 2o28A1 ILE 105 HG12 0.09 -0.01 -0.13 -0.04 1.49 1.39 2o28A1 ILE 105 HG13 0.00 0.06 -0.04 -0.04 1.21 1.20 2o28A1 ILE 105 HG23 -0.33 -0.00 -0.14 -0.04 0.93 0.42 2o28A1 ILE 105 HD13 -0.16 0.00 -0.17 -0.04 0.88 0.51 2o28A1 GLU 106 H -0.19 0.75 0.36 -0.55 8.60 8.98 2o28A1 GLU 106 HA -0.10 0.10 0.87 -0.75 4.29 4.41 2o28A1 GLU 106 HB2 -0.09 -0.03 -0.08 -0.04 2.09 1.85 2o28A1 GLU 106 HB3 -0.09 -0.01 0.08 -0.04 1.99 1.93 2o28A1 GLU 106 HG2 -0.02 0.05 -0.22 -0.04 2.34 2.10 2o28A1 GLU 106 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.28 2o28A1 HIS 107 H 0.02 0.13 0.16 -0.55 8.41 8.18 2o28A1 HIS 107 HA -0.05 0.25 0.88 -0.75 4.63 4.96 2o28A1 HIS 107 HB2 -0.09 -0.08 0.13 -0.04 3.26 3.18 2o28A1 HIS 107 HB3 -0.13 0.09 0.02 -0.04 3.20 3.14 2o28A1 HIS 107 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.87 2o28A1 HIS 107 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 2o28A1 LYS 108 H -0.01 0.80 0.25 -0.55 8.42 8.90 2o28A1 LYS 108 HA -0.10 0.11 0.88 -0.75 4.32 4.46 2o28A1 LYS 108 HB2 0.06 0.18 -0.10 -0.04 1.87 1.97 2o28A1 LYS 108 HB3 0.07 -0.31 0.07 -0.04 1.79 1.58 2o28A1 LYS 108 HG2 0.05 0.09 -0.41 -0.04 1.46 1.15 2o28A1 LYS 108 HG3 0.17 -0.03 -0.19 -0.04 1.46 1.36 2o28A1 LYS 108 HD2 0.07 -0.12 -0.02 -0.04 1.69 1.58 2o28A1 LYS 108 HD3 0.02 0.18 -0.13 -0.04 1.68 1.71 2o28A1 LYS 108 HE2 0.02 0.02 -0.20 -0.04 2.99 2.79 2o28A1 LYS 108 HE3 0.07 -0.00 -0.16 -0.04 2.99 2.86 2o28A1 PHE 109 H 0.08 0.04 0.18 -0.55 8.34 8.08 2o28A1 PHE 109 HA 0.03 0.22 0.87 -0.75 4.62 4.99 2o28A1 PHE 109 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 2o28A1 PHE 109 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 2o28A1 PHE 109 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 2o28A1 PHE 109 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2o28A1 PHE 109 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2o28A1 ILE 110 H 0.11 0.00 0.10 -0.55 8.25 7.92 2o28A1 ILE 110 HA -0.02 0.09 0.49 -0.75 4.18 3.99 2o28A1 ILE 110 HB -0.21 -0.01 0.10 -0.04 1.89 1.73 2o28A1 ILE 110 HG12 0.10 -0.09 0.05 -0.04 1.49 1.51 2o28A1 ILE 110 HG13 0.14 0.07 -0.24 -0.04 1.21 1.13 2o28A1 ILE 110 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 2o28A1 ILE 110 HD13 0.17 0.02 -0.05 -0.04 0.88 0.98 2o28A1 HIS 111 H -0.33 0.12 0.14 -0.55 8.41 7.79 2o28A1 HIS 111 HA -0.13 0.03 0.32 -0.75 4.63 4.09 2o28A1 HIS 111 HB2 -0.49 0.08 -0.07 -0.04 3.26 2.75 2o28A1 HIS 111 HB3 -0.39 0.09 0.17 -0.04 3.20 3.02 2o28A1 HIS 111 HD2 -0.31 -0.03 -0.18 -0.04 6.97 6.41 2o28A1 HIS 111 HE1 -0.07 0.01 0.00 -0.04 7.75 7.66 2o28A1 SER 112 H -0.02 -0.01 -0.12 -0.55 8.46 7.76 2o28A1 SER 112 HA 0.02 -0.01 0.26 -0.75 4.49 4.01 2o28A1 SER 112 HB2 0.00 -0.09 -0.05 -0.04 3.95 3.76 2o28A1 SER 112 HB3 0.01 0.20 0.03 -0.04 3.93 4.13 2o28A1 CYS 113 H 0.07 0.30 -0.29 -0.55 8.50 8.03 2o28A1 CYS 113 HA 0.06 0.06 0.19 -0.75 4.58 4.13 2o28A1 CYS 113 HB2 0.06 0.08 -0.08 -0.04 2.97 2.99 2o28A1 CYS 113 HB3 0.05 0.01 0.23 -0.04 2.97 3.22 2o28A1 ALA 114 H 0.03 0.37 -0.34 -0.55 8.40 7.91 2o28A1 ALA 114 HA 0.05 0.17 0.39 -0.75 4.34 4.19 2o28A1 ALA 114 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 2o28A1 LYS 115 H 0.08 0.26 0.26 -0.55 8.42 8.47 2o28A1 LYS 115 HA -0.10 0.25 0.96 -0.75 4.32 4.68 2o28A1 LYS 115 HB2 -0.05 0.02 -0.03 -0.04 1.87 1.76 2o28A1 LYS 115 HB3 -0.20 -0.03 0.03 -0.04 1.79 1.54 2o28A1 LYS 115 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 2o28A1 LYS 115 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 2o28A1 LYS 115 HD2 -0.05 0.06 -0.05 -0.04 1.69 1.60 2o28A1 LYS 115 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 2o28A1 LYS 115 HE2 0.08 -0.09 -0.00 -0.04 2.99 2.93 2o28A1 LYS 115 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2o28A1 ARG 116 H -0.12 0.62 0.37 -0.55 8.46 8.77 2o28A1 ARG 116 HA -0.22 0.08 0.92 -0.75 4.34 4.37 2o28A1 ARG 116 HB2 -0.34 0.02 0.07 -0.04 1.90 1.61 2o28A1 ARG 116 HB3 -0.15 -0.03 -0.14 -0.04 1.80 1.43 2o28A1 ARG 116 HG2 -0.02 -0.06 -0.13 -0.04 1.67 1.42 2o28A1 ARG 116 HG3 -0.06 0.06 -0.01 -0.04 1.67 1.62 2o28A1 ARG 116 HD2 -0.07 -0.08 -0.22 -0.04 3.22 2.81 2o28A1 ARG 116 HD3 -0.12 0.13 -0.72 -0.04 3.22 2.47 2o28A1 GLY 117 H -0.18 0.68 0.51 -0.55 8.43 8.89 2o28A1 GLY 117 HA2 -0.13 0.30 0.96 -0.51 4.01 4.63 2o28A1 GLY 117 HA3 -0.12 -0.02 0.38 -0.51 4.01 3.74 2o28A1 ARG 118 H -0.10 0.68 0.43 -0.55 8.46 8.92 2o28A1 ARG 118 HA -0.07 0.23 0.93 -0.75 4.34 4.68 2o28A1 ARG 118 HB2 -0.09 -0.06 0.11 -0.04 1.90 1.83 2o28A1 ARG 118 HB3 -0.07 -0.00 -0.05 -0.04 1.80 1.65 2o28A1 ARG 118 HG2 -0.08 0.11 -0.39 -0.04 1.67 1.27 2o28A1 ARG 118 HG3 -0.08 0.01 -0.18 -0.04 1.67 1.38 2o28A1 ARG 118 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 2o28A1 ARG 118 HD3 -0.05 0.00 -0.08 -0.04 3.22 3.05 2o28A1 VAL 119 H -0.08 0.64 0.32 -0.55 8.24 8.57 2o28A1 VAL 119 HA -0.03 0.30 1.02 -0.75 4.13 4.66 2o28A1 VAL 119 HB -0.16 -0.04 0.09 -0.04 2.12 1.98 2o28A1 VAL 119 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2o28A1 VAL 119 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 2o28A1 GLU 120 H 0.00 0.73 0.34 -0.55 8.60 9.13 2o28A1 GLU 120 HA -0.02 0.12 0.91 -0.75 4.29 4.55 2o28A1 GLU 120 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 2o28A1 GLU 120 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.92 2o28A1 GLU 120 HG2 -0.03 -0.00 -0.51 -0.04 2.34 1.75 2o28A1 GLU 120 HG3 0.01 0.00 -0.14 -0.04 2.34 2.17 2o28A1 ASP 121 H 0.02 0.16 0.12 -0.55 8.40 8.16 2o28A1 ASP 121 HA 0.04 0.06 0.29 -0.75 4.63 4.26 2o28A1 ASP 121 HB2 0.08 0.06 -0.32 -0.04 2.71 2.49 2o28A1 ASP 121 HB3 0.05 0.03 0.02 -0.04 2.70 2.75 2o28A1 VAL 122 H 0.05 0.05 -0.02 -0.55 8.24 7.77 2o28A1 VAL 122 HA 0.07 0.32 0.88 -0.75 4.13 4.64 2o28A1 VAL 122 HB 0.13 -0.04 0.11 -0.04 2.12 2.28 2o28A1 VAL 122 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.92 2o28A1 VAL 122 HG23 0.12 -0.02 -0.18 -0.04 0.95 0.83 2o28A1 VAL 123 H 0.04 0.66 0.29 -0.55 8.24 8.68 2o28A1 VAL 123 HA -0.02 0.05 0.62 -0.75 4.13 4.03 2o28A1 VAL 123 HB -0.00 0.08 -0.25 -0.04 2.12 1.91 2o28A1 VAL 123 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 2o28A1 VAL 123 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.62 2o28A1 VAL 124 H -0.03 0.18 0.09 -0.55 8.24 7.93 2o28A1 VAL 124 HA 0.02 0.17 0.99 -0.75 4.13 4.56 2o28A1 VAL 124 HB -0.02 -0.04 0.06 -0.04 2.12 2.07 2o28A1 VAL 124 HG13 0.02 0.06 -0.16 -0.04 0.97 0.84 2o28A1 VAL 124 HG23 0.02 -0.06 -0.15 -0.04 0.95 0.73 2o28A1 SER 125 H 0.01 0.69 0.20 -0.55 8.46 8.81 2o28A1 SER 125 HA -0.00 0.08 0.52 -0.75 4.49 4.33 2o28A1 SER 125 HB2 0.02 0.10 0.16 -0.04 3.95 4.18 2o28A1 SER 125 HB3 0.01 -0.08 0.12 -0.04 3.93 3.93 2o28A1 ASP 126 H -0.00 0.18 0.19 -0.55 8.40 8.21 2o28A1 ASP 126 HA -0.01 0.09 0.11 -0.75 4.63 4.07 2o28A1 ASP 126 HB2 -0.01 0.02 0.13 -0.04 2.71 2.80 2o28A1 ASP 126 HB3 -0.01 0.07 0.17 -0.04 2.70 2.88 2o28A1 GLU 127 H 0.00 0.05 -0.22 -0.55 8.60 7.89 2o28A1 GLU 127 HA 0.00 0.14 0.58 -0.75 4.29 4.26 2o28A1 GLU 127 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 2o28A1 GLU 127 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 2o28A1 GLU 127 HG2 0.01 0.06 -0.34 -0.04 2.34 2.03 2o28A1 GLU 127 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 2o28A1 CYS 128 H 0.01 0.56 -0.33 -0.55 8.50 8.19 2o28A1 CYS 128 HA 0.02 0.26 0.92 -0.75 4.58 5.02 2o28A1 CYS 128 HB2 0.02 0.09 0.06 -0.04 2.97 3.11 2o28A1 CYS 128 HB3 0.03 -0.09 0.13 -0.04 2.97 3.00 2o28A1 ARG 129 H 0.00 0.36 -0.23 -0.55 8.46 8.03 2o28A1 ARG 129 HA 0.01 -0.09 0.58 -0.75 4.34 4.08 2o28A1 ARG 129 HB2 -0.01 0.19 0.12 -0.04 1.90 2.16 2o28A1 ARG 129 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.74 2o28A1 ARG 129 HG2 -0.04 -0.14 -0.01 -0.04 1.67 1.44 2o28A1 ARG 129 HG3 -0.01 0.13 -0.23 -0.04 1.67 1.52 2o28A1 ARG 129 HD2 -0.03 0.03 0.04 -0.04 3.22 3.22 2o28A1 ARG 129 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.09 2o28A1 GLY 130 H 0.01 0.03 0.19 -0.55 8.43 8.12 2o28A1 GLY 130 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 2o28A1 GLY 130 HA3 0.02 0.20 0.54 -0.51 4.01 4.25 2o28A1 LYS 131 H 0.04 0.13 -0.33 -0.55 8.42 7.70 2o28A1 LYS 131 HA 0.06 0.28 0.78 -0.75 4.32 4.68 2o28A1 LYS 131 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 2o28A1 LYS 131 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 2o28A1 LYS 131 HG2 0.03 0.09 -0.40 -0.04 1.46 1.14 2o28A1 LYS 131 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2o28A1 LYS 131 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2o28A1 LYS 131 HD3 0.04 0.05 -0.10 -0.04 1.68 1.63 2o28A1 LYS 131 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2o28A1 LYS 131 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.89 2o28A1 GLN 132 H 0.09 -0.03 -0.15 -0.55 8.47 7.84 2o28A1 GLN 132 HA 0.16 -0.05 0.25 -0.75 4.36 3.96 2o28A1 GLN 132 HB2 0.25 0.37 0.03 -0.04 2.15 2.76 2o28A1 GLN 132 HB3 0.43 -0.04 0.11 -0.04 2.02 2.47 2o28A1 GLN 132 HG2 0.10 -0.05 -0.11 -0.04 2.40 2.30 2o28A1 GLN 132 HG3 0.13 0.06 -0.47 -0.04 2.39 2.06 2o28A1 GLN 132 HE21 0.27 0.35 -0.29 -0.04 6.97 7.25 2o28A1 GLN 132 HE22 0.20 0.02 -0.21 -0.04 7.69 7.67 2o28A1 LEU 133 H 0.12 0.05 -0.30 -0.55 8.37 7.69 2o28A1 LEU 133 HA 0.14 0.21 0.37 -0.75 4.35 4.32 2o28A1 LEU 133 HB2 0.07 -0.03 -0.01 -0.04 1.64 1.63 2o28A1 LEU 133 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 2o28A1 LEU 133 HG 0.07 0.03 -0.16 -0.04 1.64 1.55 2o28A1 LEU 133 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 2o28A1 LEU 133 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 2o28A1 GLY 134 H 0.13 0.02 -0.07 -0.55 8.43 7.97 2o28A1 GLY 134 HA2 0.15 0.14 0.43 -0.51 4.01 4.21 2o28A1 GLY 134 HA3 0.16 0.06 0.21 -0.51 4.01 3.93 2o28A1 LYS 135 H 0.34 0.02 -0.29 -0.55 8.42 7.94 2o28A1 LYS 135 HA 0.43 0.07 0.42 -0.75 4.32 4.48 2o28A1 LYS 135 HB2 0.16 0.12 -0.00 -0.04 1.87 2.10 2o28A1 LYS 135 HB3 -0.02 0.07 -0.08 -0.04 1.79 1.72 2o28A1 LYS 135 HG2 0.11 0.03 -0.02 -0.04 1.46 1.53 2o28A1 LYS 135 HG3 0.26 -0.15 -0.01 -0.04 1.46 1.52 2o28A1 LYS 135 HD2 -0.44 0.07 -0.04 -0.04 1.69 1.24 2o28A1 LYS 135 HD3 -0.15 -0.00 0.02 -0.04 1.68 1.50 2o28A1 LYS 135 HE2 -0.01 -0.19 0.02 -0.04 2.99 2.77 2o28A1 LYS 135 HE3 -0.42 0.06 -0.00 -0.04 2.99 2.58 2o28A1 LEU 136 H 0.38 0.33 -0.36 -0.55 8.37 8.16 2o28A1 LEU 136 HA 0.51 0.06 0.22 -0.75 4.35 4.39 2o28A1 LEU 136 HB2 0.22 0.15 0.01 -0.04 1.64 1.97 2o28A1 LEU 136 HB3 0.15 0.00 0.08 -0.04 1.64 1.83 2o28A1 LEU 136 HG -0.02 -0.04 -0.32 -0.04 1.64 1.22 2o28A1 LEU 136 HD13 -0.34 -0.01 -0.33 -0.04 0.93 0.21 2o28A1 LEU 136 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 2o28A1 LEU 137 H 0.15 0.47 -0.27 -0.55 8.37 8.17 2o28A1 LEU 137 HA 0.08 0.03 0.25 -0.75 4.35 3.95 2o28A1 LEU 137 HB2 0.10 0.05 0.07 -0.04 1.64 1.82 2o28A1 LEU 137 HB3 0.07 -0.04 -0.14 -0.04 1.64 1.49 2o28A1 LEU 137 HG 0.08 0.03 -0.11 -0.04 1.64 1.60 2o28A1 LEU 137 HD13 0.08 -0.02 -0.34 -0.04 0.93 0.62 2o28A1 LEU 137 HD23 0.08 -0.00 -0.24 -0.04 0.89 0.68 2o28A1 LEU 138 H -0.02 0.55 -0.20 -0.55 8.37 8.16 2o28A1 LEU 138 HA -0.15 0.00 0.31 -0.75 4.35 3.76 2o28A1 LEU 138 HB2 -0.74 0.14 0.09 -0.04 1.64 1.09 2o28A1 LEU 138 HB3 -2.06 0.02 -0.10 -0.04 1.64 -0.54 2o28A1 LEU 138 HG -0.19 -0.03 -0.09 -0.04 1.64 1.29 2o28A1 LEU 138 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 2o28A1 LEU 138 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.91 2o28A1 SER 139 H -0.02 0.64 -0.21 -0.55 8.46 8.32 2o28A1 SER 139 HA 0.07 0.03 0.36 -0.75 4.49 4.19 2o28A1 SER 139 HB2 0.47 0.01 0.08 -0.04 3.95 4.46 2o28A1 SER 139 HB3 0.64 0.09 0.07 -0.04 3.93 4.69 2o28A1 THR 140 H 0.22 0.60 -0.16 -0.55 8.28 8.40 2o28A1 THR 140 HA 0.28 0.01 0.34 -0.75 4.39 4.26 2o28A1 THR 140 HB 0.08 0.04 0.09 -0.04 4.32 4.49 2o28A1 THR 140 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 2o28A1 LEU 141 H 0.04 0.64 -0.12 -0.55 8.37 8.38 2o28A1 LEU 141 HA -0.04 0.01 0.32 -0.75 4.35 3.89 2o28A1 LEU 141 HB2 -0.00 0.10 0.02 -0.04 1.64 1.72 2o28A1 LEU 141 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.44 2o28A1 LEU 141 HG 0.04 0.14 -0.02 -0.04 1.64 1.76 2o28A1 LEU 141 HD13 0.04 -0.00 -0.35 -0.04 0.93 0.57 2o28A1 LEU 141 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.75 2o28A1 THR 142 H 0.01 0.60 -0.20 -0.55 8.28 8.15 2o28A1 THR 142 HA 0.01 -0.02 0.42 -0.75 4.39 4.03 2o28A1 THR 142 HB 0.04 0.08 0.15 -0.04 4.32 4.55 2o28A1 THR 142 HG23 -0.09 0.01 -0.08 -0.04 1.22 1.03 2o28A1 LEU 143 H 0.04 0.59 -0.13 -0.55 8.37 8.33 2o28A1 LEU 143 HA -0.02 0.03 0.42 -0.75 4.35 4.03 2o28A1 LEU 143 HB2 0.11 0.11 0.07 -0.04 1.64 1.89 2o28A1 LEU 143 HB3 0.05 -0.12 -0.02 -0.04 1.64 1.51 2o28A1 LEU 143 HG 0.02 0.11 0.03 -0.04 1.64 1.76 2o28A1 LEU 143 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 2o28A1 LEU 143 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 2o28A1 LEU 144 H -0.01 0.56 -0.19 -0.55 8.37 8.19 2o28A1 LEU 144 HA -0.07 0.01 0.46 -0.75 4.35 3.99 2o28A1 LEU 144 HB2 -0.07 0.05 0.04 -0.04 1.64 1.61 2o28A1 LEU 144 HB3 -0.14 0.07 0.11 -0.04 1.64 1.63 2o28A1 LEU 144 HG -0.43 0.00 -0.27 -0.04 1.64 0.90 2o28A1 LEU 144 HD13 -0.18 -0.00 -0.05 -0.04 0.93 0.66 2o28A1 LEU 144 HD23 -0.45 -0.02 -0.12 -0.04 0.89 0.26 2o28A1 SER 145 H -0.10 0.55 -0.23 -0.55 8.46 8.14 2o28A1 SER 145 HA -0.17 0.01 0.30 -0.75 4.49 3.87 2o28A1 SER 145 HB2 -0.12 -0.09 -0.02 -0.04 3.95 3.68 2o28A1 SER 145 HB3 -0.12 0.03 0.06 -0.04 3.93 3.86 2o28A1 LYS 146 H -0.07 0.41 -0.24 -0.55 8.42 7.96 2o28A1 LYS 146 HA -0.06 0.10 0.38 -0.75 4.32 3.98 2o28A1 LYS 146 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 2o28A1 LYS 146 HB3 -0.04 0.14 0.16 -0.04 1.79 2.00 2o28A1 LYS 146 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.24 2o28A1 LYS 146 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 2o28A1 LYS 146 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 2o28A1 LYS 146 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 2o28A1 LYS 146 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2o28A1 LYS 146 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2o28A1 LYS 147 H -0.05 0.53 -0.12 -0.55 8.42 8.22 2o28A1 LYS 147 HA -0.03 -0.00 0.42 -0.75 4.32 3.96 2o28A1 LYS 147 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.92 2o28A1 LYS 147 HB3 -0.06 0.12 0.17 -0.04 1.79 1.97 2o28A1 LYS 147 HG2 -0.03 -0.01 -0.17 -0.04 1.46 1.22 2o28A1 LYS 147 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2o28A1 LYS 147 HD2 0.01 0.13 -0.26 -0.04 1.69 1.52 2o28A1 LYS 147 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.48 2o28A1 LYS 147 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2o28A1 LYS 147 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 2o28A1 LEU 148 H -0.10 0.53 -0.28 -0.55 8.37 7.97 2o28A1 LEU 148 HA -0.05 0.04 0.54 -0.75 4.35 4.13 2o28A1 LEU 148 HB2 -0.15 0.04 0.06 -0.04 1.64 1.54 2o28A1 LEU 148 HB3 -0.09 -0.05 0.13 -0.04 1.64 1.58 2o28A1 LEU 148 HG -0.21 0.13 -0.02 -0.04 1.64 1.50 2o28A1 LEU 148 HD13 -0.56 -0.03 -0.11 -0.04 0.93 0.18 2o28A1 LEU 148 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.73 2o28A1 ASN 149 H -0.04 0.44 -0.78 -0.55 8.53 7.60 2o28A1 ASN 149 HA -0.02 0.14 0.31 -0.75 4.76 4.43 2o28A1 ASN 149 HB2 -0.00 0.09 -0.11 -0.04 2.88 2.82 2o28A1 ASN 149 HB3 0.01 -0.08 0.17 -0.04 2.79 2.84 2o28A1 ASN 149 HD21 -0.01 -0.08 0.04 -0.04 7.03 6.94 2o28A1 ASN 149 HD22 -0.01 0.06 0.07 -0.04 7.74 7.82 2o28A1 CYS 150 H -0.07 0.40 -0.29 -0.55 8.50 8.00 2o28A1 CYS 150 HA -0.03 0.12 0.53 -0.75 4.58 4.44 2o28A1 CYS 150 HB2 -0.11 -0.03 -0.22 -0.04 2.97 2.57 2o28A1 CYS 150 HB3 -0.16 -0.03 0.02 -0.04 2.97 2.77 2o28A1 TYR 151 H 0.08 0.54 0.41 -0.55 8.29 8.77 2o28A1 TYR 151 HA -0.08 0.18 0.79 -0.75 4.56 4.69 2o28A1 TYR 151 HB2 -0.13 -0.05 0.15 -0.04 3.06 3.00 2o28A1 TYR 151 HB3 -0.09 0.07 0.17 -0.04 2.98 3.10 2o28A1 TYR 151 HD2 -0.17 0.11 -0.03 -0.04 7.15 7.02 2o28A1 TYR 151 HE2 -0.18 -0.04 -0.15 -0.04 6.85 6.45 2o28A1 LYS 152 H -0.47 0.22 0.14 -0.55 8.42 7.76 2o28A1 LYS 152 HA -0.24 0.16 0.44 -0.75 4.32 3.93 2o28A1 LYS 152 HB2 -0.27 0.00 0.09 -0.04 1.87 1.66 2o28A1 LYS 152 HB3 -0.41 0.12 -0.08 -0.04 1.79 1.38 2o28A1 LYS 152 HG2 -1.53 -0.05 -0.12 -0.04 1.46 -0.28 2o28A1 LYS 152 HG3 -0.46 -0.02 -0.34 -0.04 1.46 0.60 2o28A1 LYS 152 HD2 -0.19 0.03 -0.10 -0.04 1.69 1.39 2o28A1 LYS 152 HD3 -0.24 0.01 -0.09 -0.04 1.68 1.32 2o28A1 LYS 152 HE2 -0.20 -0.01 -0.11 -0.04 2.99 2.63 2o28A1 LYS 152 HE3 -0.14 -0.00 -0.12 -0.04 2.99 2.69 2o28A1 ILE 153 H -0.19 0.32 0.17 -0.55 8.25 8.00 2o28A1 ILE 153 HA -0.12 0.23 0.87 -0.75 4.18 4.40 2o28A1 ILE 153 HB -0.10 0.03 -0.13 -0.04 1.89 1.65 2o28A1 ILE 153 HG12 0.16 -0.01 -0.23 -0.04 1.49 1.37 2o28A1 ILE 153 HG13 -0.03 -0.03 -0.24 -0.04 1.21 0.87 2o28A1 ILE 153 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.68 2o28A1 ILE 153 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 2o28A1 THR 154 H -0.04 0.53 0.27 -0.55 8.28 8.49 2o28A1 THR 154 HA 0.07 0.18 0.91 -0.75 4.39 4.80 2o28A1 THR 154 HB -0.06 -0.01 0.11 -0.04 4.32 4.32 2o28A1 THR 154 HG23 -0.07 0.00 -0.23 -0.04 1.22 0.88 2o28A1 LEU 155 H -0.13 0.40 0.27 -0.55 8.37 8.37 2o28A1 LEU 155 HA -0.20 0.14 0.64 -0.75 4.35 4.18 2o28A1 LEU 155 HB2 -0.41 0.06 0.11 -0.04 1.64 1.36 2o28A1 LEU 155 HB3 -0.30 0.06 -0.10 -0.04 1.64 1.26 2o28A1 LEU 155 HG -0.49 -0.06 -0.16 -0.04 1.64 0.89 2o28A1 LEU 155 HD13 -0.83 -0.00 -0.41 -0.04 0.93 -0.35 2o28A1 LEU 155 HD23 -1.09 0.00 -0.15 -0.04 0.89 -0.39 2o28A1 GLU 156 H -0.28 0.27 0.23 -0.55 8.60 8.27 2o28A1 GLU 156 HA -0.31 0.17 0.83 -0.75 4.29 4.23 2o28A1 GLU 156 HB2 -0.47 -0.02 0.07 -0.04 2.09 1.64 2o28A1 GLU 156 HB3 -0.62 0.01 0.04 -0.04 1.99 1.38 2o28A1 GLU 156 HG2 -2.42 -0.01 -0.04 -0.04 2.34 -0.17 2o28A1 GLU 156 HG3 -0.61 0.12 -0.08 -0.04 2.34 1.73 2o28A1 CYS 157 H -0.14 0.32 0.14 -0.55 8.50 8.27 2o28A1 CYS 157 HA -0.03 0.09 0.43 -0.75 4.58 4.31 2o28A1 CYS 157 HB2 0.15 -0.05 0.04 -0.04 2.97 3.08 2o28A1 CYS 157 HB3 -0.08 0.11 -0.12 -0.04 2.97 2.84 2o28A1 LEU 158 H 0.04 0.13 0.12 -0.55 8.37 8.12 2o28A1 LEU 158 HA 0.03 0.18 0.50 -0.75 4.35 4.31 2o28A1 LEU 158 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 2o28A1 LEU 158 HB3 0.03 -0.04 0.13 -0.04 1.64 1.73 2o28A1 LEU 158 HG 0.03 -0.02 0.06 -0.04 1.64 1.67 2o28A1 LEU 158 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2o28A1 LEU 158 HD23 0.03 0.02 0.05 -0.04 0.89 0.96 2o28A1 PRO 159 HA 0.04 0.10 0.46 -0.51 4.44 4.53 2o28A1 PRO 159 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 2o28A1 PRO 159 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2o28A1 PRO 159 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 2o28A1 PRO 159 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 2o28A1 PRO 159 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 2o28A1 PRO 159 HD3 0.03 0.16 0.27 -0.04 3.65 4.07 2o28A1 GLN 160 H 0.03 0.07 -0.44 -0.55 8.47 7.59 2o28A1 GLN 160 HA 0.02 0.11 0.34 -0.75 4.36 4.08 2o28A1 GLN 160 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 2o28A1 GLN 160 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2o28A1 GLN 160 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2o28A1 GLN 160 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 2o28A1 GLN 160 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2o28A1 GLN 160 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 2o28A1 ASN 161 H 0.07 0.56 -0.43 -0.55 8.53 8.19 2o28A1 ASN 161 HA 0.06 0.18 0.84 -0.75 4.76 5.09 2o28A1 ASN 161 HB2 0.20 0.05 0.00 -0.04 2.88 3.09 2o28A1 ASN 161 HB3 0.19 -0.04 0.11 -0.04 2.79 3.01 2o28A1 ASN 161 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 2o28A1 ASN 161 HD22 0.13 0.00 0.04 -0.04 7.74 7.87 2o28A1 VAL 162 H 0.09 0.51 -0.16 -0.55 8.24 8.13 2o28A1 VAL 162 HA 0.18 0.03 0.21 -0.75 4.13 3.80 2o28A1 VAL 162 HB 0.05 0.12 0.16 -0.04 2.12 2.41 2o28A1 VAL 162 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 2o28A1 VAL 162 HG23 0.05 -0.00 0.04 -0.04 0.95 1.00 2o28A1 GLY 163 H 0.06 0.18 -0.22 -0.55 8.43 7.90 2o28A1 GLY 163 HA2 0.01 0.08 0.29 -0.51 4.01 3.87 2o28A1 GLY 163 HA3 0.02 0.06 0.22 -0.51 4.01 3.80 2o28A1 PHE 164 H 0.13 0.23 -0.46 -0.55 8.34 7.69 2o28A1 PHE 164 HA -0.16 0.06 0.50 -0.75 4.62 4.27 2o28A1 PHE 164 HB2 -0.15 -0.03 0.08 -0.04 3.15 3.01 2o28A1 PHE 164 HB3 -0.36 0.18 0.16 -0.04 3.06 2.99 2o28A1 PHE 164 HD2 -0.83 0.03 -0.05 -0.04 7.28 6.38 2o28A1 PHE 164 HE2 -0.12 -0.04 -0.13 -0.04 7.38 7.05 2o28A1 PHE 164 HZ 0.06 -0.05 -0.57 -0.04 7.32 6.72 2o28A1 TYR 165 H 0.09 0.34 -0.06 -0.55 8.29 8.11 2o28A1 TYR 165 HA 0.07 0.02 0.25 -0.75 4.56 4.16 2o28A1 TYR 165 HB2 -0.02 0.08 -0.02 -0.04 3.06 3.06 2o28A1 TYR 165 HB3 -0.22 -0.02 -0.04 -0.04 2.98 2.66 2o28A1 TYR 165 HD2 -0.08 0.05 -0.11 -0.04 7.15 6.97 2o28A1 TYR 165 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 2o28A1 LYS 166 H 0.03 0.43 -0.27 -0.55 8.42 8.06 2o28A1 LYS 166 HA 0.06 0.28 0.50 -0.75 4.32 4.41 2o28A1 LYS 166 HB2 -0.04 0.06 0.06 -0.04 1.87 1.91 2o28A1 LYS 166 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.67 2o28A1 LYS 166 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 2o28A1 LYS 166 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 2o28A1 LYS 166 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.51 2o28A1 LYS 166 HD3 0.01 -0.06 -0.15 -0.04 1.68 1.44 2o28A1 LYS 166 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2o28A1 LYS 166 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2o28A1 LYS 167 H -0.43 0.47 -0.41 -0.55 8.42 7.50 2o28A1 LYS 167 HA -0.34 0.05 0.35 -0.75 4.32 3.62 2o28A1 LYS 167 HB2 -1.45 0.09 0.11 -0.04 1.87 0.59 2o28A1 LYS 167 HB3 -0.74 -0.11 0.11 -0.04 1.79 1.00 2o28A1 LYS 167 HG2 -0.29 -0.05 0.07 -0.04 1.46 1.14 2o28A1 LYS 167 HG3 -0.36 0.29 0.19 -0.04 1.46 1.54 2o28A1 LYS 167 HD2 -0.46 -0.05 0.08 -0.04 1.69 1.22 2o28A1 LYS 167 HD3 -0.30 -0.04 0.06 -0.04 1.68 1.36 2o28A1 LYS 167 HE2 -0.08 0.07 -0.01 -0.04 2.99 2.94 2o28A1 LYS 167 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 2o28A1 PHE 168 H -0.32 0.42 -0.37 -0.55 8.34 7.52 2o28A1 PHE 168 HA -0.04 0.13 0.83 -0.75 4.62 4.78 2o28A1 PHE 168 HB2 0.36 0.02 -0.00 -0.04 3.15 3.49 2o28A1 PHE 168 HB3 0.08 -0.01 0.06 -0.04 3.06 3.16 2o28A1 PHE 168 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 2o28A1 PHE 168 HE2 -0.80 -0.03 -0.14 -0.04 7.38 6.37 2o28A1 PHE 168 HZ -0.75 -0.11 -0.12 -0.04 7.32 6.29 2o28A1 GLY 169 H -0.01 0.47 -0.24 -0.55 8.43 8.10 2o28A1 GLY 169 HA2 -0.05 0.03 0.25 -0.51 4.01 3.74 2o28A1 GLY 169 HA3 -0.08 0.11 0.51 -0.51 4.01 4.04 2o28A1 TYR 170 H 0.29 0.15 -0.18 -0.55 8.29 8.00 2o28A1 TYR 170 HA -0.00 0.10 0.54 -0.75 4.56 4.44 2o28A1 TYR 170 HB2 0.11 0.02 -0.22 -0.04 3.06 2.92 2o28A1 TYR 170 HB3 0.02 -0.02 -0.16 -0.04 2.98 2.78 2o28A1 TYR 170 HD2 0.10 0.04 -0.07 -0.04 7.15 7.17 2o28A1 TYR 170 HE2 -0.00 -0.02 -0.24 -0.04 6.85 6.54 2o28A1 THR 171 H 0.07 0.21 0.16 -0.55 8.28 8.17 2o28A1 THR 171 HA 0.06 0.14 0.72 -0.75 4.39 4.55 2o28A1 THR 171 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2o28A1 THR 171 HG23 0.00 0.03 -0.21 -0.04 1.22 1.01 2o28A1 VAL 172 H 0.03 0.12 0.09 -0.55 8.24 7.93 2o28A1 VAL 172 HA 0.02 0.03 0.53 -0.75 4.13 3.95 2o28A1 VAL 172 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2o28A1 VAL 172 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2o28A1 VAL 172 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2o28A1 SER 173 H 0.01 0.09 0.23 -0.55 8.46 8.24 2o28A1 SER 173 HA 0.01 0.10 0.53 -0.75 4.49 4.37 2o28A1 SER 173 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 2o28A1 SER 173 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 2o28A1 GLU 174 H 0.02 0.11 0.16 -0.55 8.60 8.34 2o28A1 GLU 174 HA 0.02 0.13 0.47 -0.75 4.29 4.16 2o28A1 GLU 174 HB2 0.02 -0.04 0.09 -0.04 2.09 2.13 2o28A1 GLU 174 HB3 0.02 -0.00 0.06 -0.04 1.99 2.02 2o28A1 GLU 174 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 2o28A1 GLU 174 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2o28A1 GLU 175 H 0.02 -0.04 -0.18 -0.55 8.60 7.85 2o28A1 GLU 175 HA 0.03 0.03 0.38 -0.75 4.29 3.97 2o28A1 GLU 175 HB2 0.03 -0.03 0.01 -0.04 2.09 2.05 2o28A1 GLU 175 HB3 0.04 0.12 -0.02 -0.04 1.99 2.09 2o28A1 GLU 175 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2o28A1 GLU 175 HG3 0.03 -0.08 0.04 -0.04 2.34 2.28 2o28A1 ASN 176 H 0.03 0.08 0.16 -0.55 8.53 8.26 2o28A1 ASN 176 HA 0.06 0.15 0.75 -0.75 4.76 4.96 2o28A1 ASN 176 HB2 0.03 -0.05 0.06 -0.04 2.88 2.87 2o28A1 ASN 176 HB3 0.03 0.07 -0.07 -0.04 2.79 2.78 2o28A1 ASN 176 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2o28A1 ASN 176 HD22 0.02 -0.04 0.03 -0.04 7.74 7.70 2o28A1 TYR 177 H 0.16 0.16 0.14 -0.55 8.29 8.21 2o28A1 TYR 177 HA -0.01 0.10 0.73 -0.75 4.56 4.63 2o28A1 TYR 177 HB2 -0.01 0.04 0.05 -0.04 3.06 3.09 2o28A1 TYR 177 HB3 -0.01 -0.02 0.15 -0.04 2.98 3.05 2o28A1 TYR 177 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.07 2o28A1 TYR 177 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.72 2o28A1 MET 178 H -0.16 0.23 0.15 -0.55 8.47 8.14 2o28A1 MET 178 HA -0.18 0.19 0.93 -0.75 4.52 4.71 2o28A1 MET 178 HB2 -0.08 0.00 -0.00 -0.04 2.15 2.03 2o28A1 MET 178 HB3 -0.10 0.01 -0.04 -0.04 2.03 1.86 2o28A1 MET 178 HG2 -0.04 0.07 -0.16 -0.04 2.63 2.45 2o28A1 MET 178 HG3 -0.02 0.02 -0.37 -0.04 2.56 2.15 2o28A1 MET 178 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.00 2o28A1 CYS 179 H -0.19 0.26 0.14 -0.55 8.50 8.17 2o28A1 CYS 179 HA -0.25 0.16 0.90 -0.75 4.58 4.64 2o28A1 CYS 179 HB2 -0.47 0.05 -0.31 -0.04 2.97 2.20 2o28A1 CYS 179 HB3 -0.23 -0.00 -0.06 -0.04 2.97 2.64 2o28A1 ARG 180 H -0.23 0.24 0.11 -0.55 8.46 8.03 2o28A1 ARG 180 HA -0.20 0.18 0.78 -0.75 4.34 4.35 2o28A1 ARG 180 HB2 -0.18 0.02 0.02 -0.04 1.90 1.72 2o28A1 ARG 180 HB3 -0.40 -0.02 0.12 -0.04 1.80 1.46 2o28A1 ARG 180 HG2 -0.63 -0.01 -0.35 -0.04 1.67 0.64 2o28A1 ARG 180 HG3 -0.19 0.04 -0.02 -0.04 1.67 1.46 2o28A1 ARG 180 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.12 2o28A1 ARG 180 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2o28A1 ARG 181 H -0.19 0.25 0.03 -0.55 8.46 7.99 2o28A1 ARG 181 HA -0.20 0.08 0.62 -0.75 4.34 4.09 2o28A1 ARG 181 HB2 -0.07 0.20 0.16 -0.04 1.90 2.14 2o28A1 ARG 181 HB3 -0.05 -0.11 0.05 -0.04 1.80 1.65 2o28A1 ARG 181 HG2 -0.12 -0.07 -0.18 -0.04 1.67 1.26 2o28A1 ARG 181 HG3 -0.06 0.06 -0.02 -0.04 1.67 1.61 2o28A1 ARG 181 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2o28A1 ARG 181 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 2o28A1 PHE 182 H -0.07 0.18 0.18 -0.55 8.34 8.09 2o28A1 PHE 182 HA -0.00 0.19 0.62 -0.75 4.62 4.68 2o28A1 PHE 182 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2o28A1 PHE 182 HB3 0.00 0.03 0.10 -0.04 3.06 3.15 2o28A1 PHE 182 HD2 0.00 0.00 -0.01 -0.04 7.28 7.24 2o28A1 PHE 182 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.32 2o28A1 PHE 182 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 2o28A1 LEU 183 H 0.06 -0.02 -0.20 -0.55 8.37 7.67 2o28A1 LEU 183 HA 0.07 0.23 0.83 -0.75 4.35 4.72 2o28A1 LEU 183 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.61 2o28A1 LEU 183 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 2o28A1 LEU 183 HG 0.08 -0.08 -0.02 -0.04 1.64 1.58 2o28A1 LEU 183 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2o28A1 LEU 183 HD23 0.06 0.03 -0.07 -0.04 0.89 0.86 2o28A1 LYS 184 H 0.02 0.21 -0.31 -0.55 8.42 7.79 2o28A1 LYS 184 HA 0.02 0.24 0.42 -0.75 4.32 4.25 2o28A1 LYS 184 HB2 0.01 0.10 -0.22 -0.04 1.87 1.72 2o28A1 LYS 184 HB3 0.00 -0.06 -0.06 -0.04 1.79 1.63 2o28A1 LYS 184 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2o28A1 LYS 184 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2o28A1 LYS 184 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2o28A1 LYS 184 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2o28A1 LYS 184 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2o28A1 LYS 184 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91