============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 32.224 -8.444 27.988 -99.200 -91.000 HIS 14 0.900 23.691 -2.397 17.435 -99.200 -91.000 HIS 16 0.900 27.994 -1.078 17.739 -99.200 -91.000 PHE 28 1.000 44.340 19.067 18.504 -99.200 -91.000 HIS 34 0.900 47.061 27.688 19.085 -99.200 -91.000 HIS 43 0.900 34.154 15.965 13.439 -99.200 -91.000 PHE 89 1.000 31.068 13.913 24.358 -99.200 -91.000 TRP 92 1.040 33.103 0.848 24.114 -99.200 -91.000 TRP6 92 1.020 34.191 -1.213 23.782 -99.200 -91.000 HIS 112 0.900 36.134 2.810 25.554 -99.200 -91.000 HIS 140 0.900 46.694 -7.618 2.927 -99.200 -91.000 TYR 154 0.840 47.533 -8.553 -3.220 -99.200 -91.000 PHE 158 1.000 38.469 -14.659 0.721 -99.200 -91.000 TYR 164 0.840 48.498 -9.404 7.414 -99.200 -91.000 PHE 165 1.000 42.350 -10.609 7.959 -99.200 -91.000 PHE 188 1.000 37.224 -3.338 1.679 -99.200 -91.000 PHE 190 1.000 45.287 1.556 4.221 -99.200 -91.000 HIS 196 0.900 44.610 -6.544 -6.633 -99.200 -91.000 TYR 198 0.840 34.406 -1.710 -6.167 -99.200 -91.000 PHE 207 1.000 38.237 -11.917 4.219 -99.200 -91.000 HIS 208 0.900 30.820 -12.679 8.981 -99.200 -91.000 HIS 209 0.900 37.930 -18.682 7.512 -99.200 -91.000 PHE 210 1.000 40.300 -15.829 9.509 -99.200 -91.000 HIS 252 0.900 30.700 -8.623 13.215 -99.200 -91.000 HIS 257 0.900 36.238 10.214 5.853 -99.200 -91.000 TYR 281 0.840 20.233 -10.164 2.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj0A1 MET 1 HA -0.07 -0.06 0.23 -0.75 4.52 3.87 1aj0A1 MET 1 HB2 -0.04 0.01 0.01 -0.04 2.15 2.09 1aj0A1 MET 1 HB3 -0.10 -0.02 0.02 -0.04 2.03 1.88 1aj0A1 MET 1 HG2 -0.16 0.01 -0.18 -0.04 2.63 2.26 1aj0A1 MET 1 HG3 -0.08 0.01 -0.01 -0.04 2.56 2.44 1aj0A1 MET 1 HE3 -0.06 -0.02 -0.27 -0.04 2.10 1.71 1aj0A1 LYS 2 H -0.15 0.17 0.17 -0.55 8.42 8.05 1aj0A1 LYS 2 HA -0.28 0.23 1.22 -0.75 4.32 4.73 1aj0A1 LYS 2 HB2 -0.70 -0.03 -0.10 -0.04 1.87 0.99 1aj0A1 LYS 2 HB3 -0.42 0.05 0.06 -0.04 1.79 1.43 1aj0A1 LYS 2 HG2 -0.12 0.03 -0.46 -0.04 1.46 0.87 1aj0A1 LYS 2 HG3 -0.10 -0.02 -0.06 -0.04 1.46 1.24 1aj0A1 LYS 2 HD2 -0.08 -0.01 -0.10 -0.04 1.69 1.45 1aj0A1 LYS 2 HD3 -0.09 -0.05 -0.10 -0.04 1.68 1.40 1aj0A1 LYS 2 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1aj0A1 LYS 2 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.93 1aj0A1 LEU 3 H -0.43 0.53 0.40 -0.55 8.37 8.32 1aj0A1 LEU 3 HA -0.16 0.22 0.84 -0.75 4.35 4.50 1aj0A1 LEU 3 HB2 -0.26 -0.08 0.04 -0.04 1.64 1.30 1aj0A1 LEU 3 HB3 0.18 0.05 0.03 -0.04 1.64 1.86 1aj0A1 LEU 3 HG -0.24 -0.01 -0.12 -0.04 1.64 1.23 1aj0A1 LEU 3 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.69 1aj0A1 LEU 3 HD23 -0.07 0.04 -0.10 -0.04 0.89 0.72 1aj0A1 PHE 4 H 0.16 0.30 0.20 -0.55 8.34 8.45 1aj0A1 PHE 4 HA 0.27 0.29 1.04 -0.75 4.62 5.47 1aj0A1 PHE 4 HB2 0.08 -0.00 0.12 -0.04 3.15 3.31 1aj0A1 PHE 4 HB3 0.09 -0.02 0.03 -0.04 3.06 3.12 1aj0A1 PHE 4 HD2 0.08 0.07 -0.07 -0.04 7.28 7.31 1aj0A1 PHE 4 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.26 1aj0A1 PHE 4 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 1aj0A1 ALA 5 H 0.41 0.70 0.26 -0.55 8.40 9.22 1aj0A1 ALA 5 HA 0.02 0.06 0.60 -0.75 4.34 4.26 1aj0A1 ALA 5 HB3 -0.40 0.04 0.09 -0.04 1.41 1.10 1aj0A1 GLN 6 H -0.07 0.21 0.16 -0.55 8.47 8.22 1aj0A1 GLN 6 HA -0.07 0.03 0.34 -0.75 4.36 3.90 1aj0A1 GLN 6 HB2 -0.20 0.13 -0.14 -0.04 2.15 1.90 1aj0A1 GLN 6 HB3 -0.17 0.02 0.17 -0.04 2.02 2.00 1aj0A1 GLN 6 HG2 -0.28 -0.10 -0.00 -0.04 2.40 1.98 1aj0A1 GLN 6 HG3 -0.71 0.11 -0.28 -0.04 2.39 1.47 1aj0A1 GLN 6 HE21 -0.18 0.21 0.14 -0.04 6.97 7.10 1aj0A1 GLN 6 HE22 -0.29 0.49 0.01 -0.04 7.69 7.86 1aj0A1 GLY 7 H 0.04 0.03 -0.19 -0.55 8.43 7.77 1aj0A1 GLY 7 HA2 0.05 -0.05 0.26 -0.51 4.01 3.76 1aj0A1 GLY 7 HA3 0.04 0.07 0.45 -0.51 4.01 4.05 1aj0A1 THR 8 H 0.21 0.33 -0.23 -0.55 8.28 8.04 1aj0A1 THR 8 HA 0.24 0.09 0.74 -0.75 4.39 4.71 1aj0A1 THR 8 HB 0.32 -0.06 0.15 -0.04 4.32 4.70 1aj0A1 THR 8 HG23 0.17 0.08 -0.22 -0.04 1.22 1.20 1aj0A1 SER 9 H 0.28 0.21 0.22 -0.55 8.46 8.62 1aj0A1 SER 9 HA 0.27 0.32 1.05 -0.75 4.49 5.38 1aj0A1 SER 9 HB2 -0.18 0.05 0.04 -0.04 3.95 3.81 1aj0A1 SER 9 HB3 0.53 -0.03 -0.08 -0.04 3.93 4.30 1aj0A1 LEU 10 H -0.45 0.60 0.31 -0.55 8.37 8.27 1aj0A1 LEU 10 HA -0.63 0.12 0.81 -0.75 4.35 3.89 1aj0A1 LEU 10 HB2 -2.39 -0.00 -0.11 -0.04 1.64 -0.91 1aj0A1 LEU 10 HB3 -0.96 -0.07 0.09 -0.04 1.64 0.67 1aj0A1 LEU 10 HG -1.95 -0.01 -0.07 -0.04 1.64 -0.44 1aj0A1 LEU 10 HD13 -0.80 -0.01 -0.16 -0.04 0.93 -0.08 1aj0A1 LEU 10 HD23 -0.81 0.03 0.05 -0.04 0.89 0.12 1aj0A1 ASP 11 H -0.18 0.18 0.13 -0.55 8.40 7.99 1aj0A1 ASP 11 HA -0.17 0.19 0.87 -0.75 4.63 4.76 1aj0A1 ASP 11 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.68 1aj0A1 ASP 11 HB3 0.05 -0.01 0.16 -0.04 2.70 2.87 1aj0A1 LEU 12 H -0.14 0.90 0.37 -0.55 8.37 8.96 1aj0A1 LEU 12 HA -0.04 0.17 0.63 -0.75 4.35 4.35 1aj0A1 LEU 12 HB2 -0.16 0.26 0.11 -0.04 1.64 1.81 1aj0A1 LEU 12 HB3 -0.11 -0.06 0.16 -0.04 1.64 1.58 1aj0A1 LEU 12 HG -0.28 0.02 -0.11 -0.04 1.64 1.23 1aj0A1 LEU 12 HD13 -0.29 -0.03 -0.12 -0.04 0.93 0.45 1aj0A1 LEU 12 HD23 -0.28 -0.01 -0.22 -0.04 0.89 0.34 1aj0A1 SER 13 H 0.01 0.05 -0.45 -0.55 8.46 7.53 1aj0A1 SER 13 HA 0.05 0.13 0.46 -0.75 4.49 4.37 1aj0A1 SER 13 HB2 0.15 -0.05 -0.03 -0.04 3.95 3.97 1aj0A1 SER 13 HB3 0.09 -0.01 -0.10 -0.04 3.93 3.87 1aj0A1 HIS 14 H -0.17 0.16 -0.11 -0.55 8.41 7.74 1aj0A1 HIS 14 HA -0.02 0.21 0.73 -0.75 4.63 4.79 1aj0A1 HIS 14 HB2 -0.10 0.03 0.08 -0.04 3.26 3.23 1aj0A1 HIS 14 HB3 -0.06 -0.03 -0.03 -0.04 3.20 3.04 1aj0A1 HIS 14 HD2 -0.05 -0.12 -0.07 -0.04 6.97 6.69 1aj0A1 HIS 14 HE1 -0.40 -0.06 0.01 -0.04 7.75 7.25 1aj0A1 PRO 15 HA -0.00 0.23 0.46 -0.51 4.44 4.62 1aj0A1 PRO 15 HB2 -0.00 -0.10 -0.10 -0.04 2.28 2.03 1aj0A1 PRO 15 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 1aj0A1 PRO 15 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 1aj0A1 PRO 15 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1aj0A1 PRO 15 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 1aj0A1 PRO 15 HD3 0.05 0.22 0.16 -0.04 3.65 4.04 1aj0A1 HIS 16 H 0.07 0.54 0.31 -0.55 8.41 8.78 1aj0A1 HIS 16 HA -0.04 0.21 0.92 -0.75 4.63 4.97 1aj0A1 HIS 16 HB2 -0.10 0.04 0.12 -0.04 3.26 3.29 1aj0A1 HIS 16 HB3 -0.09 -0.12 -0.12 -0.04 3.20 2.83 1aj0A1 HIS 16 HD2 -0.30 0.20 0.02 -0.04 6.97 6.85 1aj0A1 HIS 16 HE1 -0.19 -0.07 0.05 -0.04 7.75 7.49 1aj0A1 VAL 17 H 0.04 0.23 0.16 -0.55 8.24 8.13 1aj0A1 VAL 17 HA 0.02 0.15 0.76 -0.75 4.13 4.31 1aj0A1 VAL 17 HB 0.01 0.07 0.09 -0.04 2.12 2.25 1aj0A1 VAL 17 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.72 1aj0A1 VAL 17 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1aj0A1 MET 18 H 0.02 0.75 0.26 -0.55 8.47 8.94 1aj0A1 MET 18 HA 0.01 0.27 0.82 -0.75 4.52 4.87 1aj0A1 MET 18 HB2 0.02 0.04 -0.15 -0.04 2.15 2.02 1aj0A1 MET 18 HB3 0.01 -0.05 -0.14 -0.04 2.03 1.81 1aj0A1 MET 18 HG2 -0.01 -0.03 -0.45 -0.04 2.63 2.10 1aj0A1 MET 18 HG3 0.01 0.01 -0.38 -0.04 2.56 2.17 1aj0A1 MET 18 HE3 0.03 0.02 -0.26 -0.04 2.10 1.85 1aj0A1 GLY 19 H -0.02 0.66 0.30 -0.55 8.43 8.82 1aj0A1 GLY 19 HA2 -0.04 0.19 0.68 -0.51 4.01 4.33 1aj0A1 GLY 19 HA3 -0.05 0.02 0.33 -0.51 4.01 3.80 1aj0A1 ILE 20 H -0.06 0.27 0.27 -0.55 8.25 8.18 1aj0A1 ILE 20 HA -0.03 0.18 0.84 -0.75 4.18 4.41 1aj0A1 ILE 20 HB -0.11 -0.04 0.09 -0.04 1.89 1.80 1aj0A1 ILE 20 HG12 -0.10 0.03 -0.17 -0.04 1.49 1.21 1aj0A1 ILE 20 HG13 -0.15 0.09 -0.18 -0.04 1.21 0.93 1aj0A1 ILE 20 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1aj0A1 ILE 20 HD13 -0.59 -0.04 -0.32 -0.04 0.88 -0.11 1aj0A1 LEU 21 H 0.00 0.84 0.18 -0.55 8.37 8.84 1aj0A1 LEU 21 HA 0.11 0.12 0.75 -0.75 4.35 4.57 1aj0A1 LEU 21 HB2 -0.05 -0.01 -0.27 -0.04 1.64 1.26 1aj0A1 LEU 21 HB3 0.00 -0.04 0.03 -0.04 1.64 1.58 1aj0A1 LEU 21 HG -0.08 0.02 -0.10 -0.04 1.64 1.44 1aj0A1 LEU 21 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 1aj0A1 LEU 21 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.87 1aj0A1 ASN 22 H 0.11 0.19 0.04 -0.55 8.53 8.32 1aj0A1 ASN 22 HA 0.03 0.19 0.76 -0.75 4.76 4.99 1aj0A1 ASN 22 HB2 0.09 0.02 0.11 -0.04 2.88 3.06 1aj0A1 ASN 22 HB3 0.06 -0.08 -0.05 -0.04 2.79 2.69 1aj0A1 ASN 22 HD21 0.11 0.02 -0.09 -0.04 7.03 7.03 1aj0A1 ASN 22 HD22 0.11 0.00 -0.05 -0.04 7.74 7.77 1aj0A1 VAL 23 H -0.02 0.73 0.20 -0.55 8.24 8.61 1aj0A1 VAL 23 HA 0.10 0.12 0.73 -0.75 4.13 4.32 1aj0A1 VAL 23 HB -0.73 0.01 0.08 -0.04 2.12 1.44 1aj0A1 VAL 23 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1aj0A1 VAL 23 HG23 -0.23 0.02 -0.12 -0.04 0.95 0.58 1aj0A1 THR 24 H 0.06 0.11 -0.22 -0.55 8.28 7.68 1aj0A1 THR 24 HA 0.02 0.35 0.57 -0.75 4.39 4.58 1aj0A1 THR 24 HB 0.04 0.06 0.02 -0.04 4.32 4.40 1aj0A1 THR 24 HG23 0.04 -0.01 -0.32 -0.04 1.22 0.89 1aj0A1 PRO 25 HA 0.10 0.19 0.27 -0.51 4.44 4.49 1aj0A1 PRO 25 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 1aj0A1 PRO 25 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1aj0A1 PRO 25 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1aj0A1 PRO 25 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1aj0A1 PRO 25 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1aj0A1 PRO 25 HD3 0.03 0.37 0.28 -0.04 3.65 4.29 1aj0A1 ASP 26 H 0.05 0.06 -0.35 -0.55 8.40 7.61 1aj0A1 ASP 26 HA 0.03 0.15 0.43 -0.75 4.63 4.48 1aj0A1 ASP 26 HB2 0.03 -0.04 -0.02 -0.04 2.71 2.64 1aj0A1 ASP 26 HB3 0.02 0.06 0.05 -0.04 2.70 2.80 1aj0A1 SER 27 H 0.09 0.24 -0.39 -0.55 8.46 7.84 1aj0A1 SER 27 HA 0.05 0.22 0.90 -0.75 4.49 4.89 1aj0A1 SER 27 HB2 0.08 0.05 0.03 -0.04 3.95 4.08 1aj0A1 SER 27 HB3 0.06 -0.02 -0.08 -0.04 3.93 3.84 1aj0A1 PHE 28 H 0.21 0.88 0.00 -0.55 8.34 8.87 1aj0A1 PHE 28 HA 0.04 0.06 0.57 -0.75 4.62 4.54 1aj0A1 PHE 28 HB2 0.04 -0.14 -0.06 -0.04 3.15 2.95 1aj0A1 PHE 28 HB3 0.03 0.05 -0.06 -0.04 3.06 3.04 1aj0A1 PHE 28 HD2 0.04 -0.02 0.04 -0.04 7.28 7.30 1aj0A1 PHE 28 HE2 0.04 0.07 -0.05 -0.04 7.38 7.41 1aj0A1 PHE 28 HZ 0.04 0.02 -0.10 -0.04 7.32 7.24 1aj0A1 SER 29 H 0.02 0.34 -1.19 -0.55 8.46 7.09 1aj0A1 SER 29 HA 0.01 0.19 0.21 -0.75 4.49 4.15 1aj0A1 SER 29 HB2 -0.08 0.01 -0.06 -0.04 3.95 3.78 1aj0A1 SER 29 HB3 -0.06 -0.25 0.14 -0.04 3.93 3.71 1aj0A1 ASP 30 H -0.09 0.15 0.11 -0.55 8.40 8.02 1aj0A1 ASP 30 HA -0.19 0.01 0.30 -0.75 4.63 3.99 1aj0A1 ASP 30 HB2 -1.03 0.11 -0.01 -0.04 2.71 1.74 1aj0A1 ASP 30 HB3 -0.99 0.01 0.12 -0.04 2.70 1.80 1aj0A1 GLY 31 H -0.00 -0.06 -0.80 -0.55 8.43 7.02 1aj0A1 GLY 31 HA2 0.04 -0.06 0.21 -0.51 4.01 3.70 1aj0A1 GLY 31 HA3 0.05 0.15 0.61 -0.51 4.01 4.31 1aj0A1 GLY 32 H 0.07 0.05 0.07 -0.55 8.43 8.07 1aj0A1 GLY 32 HA2 0.11 -0.05 0.31 -0.51 4.01 3.87 1aj0A1 GLY 32 HA3 0.07 -0.01 0.36 -0.51 4.01 3.92 1aj0A1 THR 33 H 0.24 0.08 0.22 -0.55 8.28 8.27 1aj0A1 THR 33 HA 0.23 -0.10 0.47 -0.75 4.39 4.24 1aj0A1 THR 33 HB 0.14 0.06 0.14 -0.04 4.32 4.62 1aj0A1 THR 33 HG23 0.36 -0.01 0.00 -0.04 1.22 1.53 1aj0A1 HIS 34 H -0.21 0.10 0.06 -0.55 8.41 7.80 1aj0A1 HIS 34 HA -0.07 0.26 0.52 -0.75 4.63 4.58 1aj0A1 HIS 34 HB2 -0.14 0.46 0.00 -0.04 3.26 3.55 1aj0A1 HIS 34 HB3 -0.16 -0.26 0.11 -0.04 3.20 2.84 1aj0A1 HIS 34 HD2 -0.06 -0.09 0.03 -0.04 6.97 6.81 1aj0A1 HIS 34 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 1aj0A1 ASN 35 H 0.06 0.23 0.08 -0.55 8.53 8.36 1aj0A1 ASN 35 HA -0.08 0.20 0.68 -0.75 4.76 4.81 1aj0A1 ASN 35 HB2 -0.08 0.07 0.10 -0.04 2.88 2.94 1aj0A1 ASN 35 HB3 -0.00 0.02 0.15 -0.04 2.79 2.91 1aj0A1 ASN 35 HD21 -0.02 0.04 0.04 -0.04 7.03 7.05 1aj0A1 ASN 35 HD22 -0.03 0.02 0.04 -0.04 7.74 7.74 1aj0A1 SER 36 H -0.26 0.09 -1.07 -0.55 8.46 6.68 1aj0A1 SER 36 HA -0.15 0.10 0.45 -0.75 4.49 4.13 1aj0A1 SER 36 HB2 -1.50 0.07 -0.04 -0.04 3.95 2.44 1aj0A1 SER 36 HB3 -0.52 0.04 0.10 -0.04 3.93 3.51 1aj0A1 LEU 37 H -0.13 0.21 -0.48 -0.55 8.37 7.43 1aj0A1 LEU 37 HA 0.34 0.10 0.42 -0.75 4.35 4.46 1aj0A1 LEU 37 HB2 0.21 0.10 0.03 -0.04 1.64 1.94 1aj0A1 LEU 37 HB3 0.06 0.02 0.04 -0.04 1.64 1.71 1aj0A1 LEU 37 HG 0.11 -0.04 -0.25 -0.04 1.64 1.42 1aj0A1 LEU 37 HD13 0.18 0.01 -0.09 -0.04 0.93 1.00 1aj0A1 LEU 37 HD23 0.07 0.03 -0.05 -0.04 0.89 0.89 1aj0A1 ILE 38 H 0.02 0.21 -0.22 -0.55 8.25 7.71 1aj0A1 ILE 38 HA 0.06 0.11 0.39 -0.75 4.18 3.99 1aj0A1 ILE 38 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1aj0A1 ILE 38 HG12 0.03 0.02 -0.02 -0.04 1.49 1.47 1aj0A1 ILE 38 HG13 0.04 -0.01 -0.29 -0.04 1.21 0.91 1aj0A1 ILE 38 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 1aj0A1 ILE 38 HD13 0.05 0.00 0.02 -0.04 0.88 0.91 1aj0A1 ASP 39 H 0.03 0.16 -0.38 -0.55 8.40 7.67 1aj0A1 ASP 39 HA 0.06 0.04 0.34 -0.75 4.63 4.32 1aj0A1 ASP 39 HB2 0.03 0.11 0.15 -0.04 2.71 2.95 1aj0A1 ASP 39 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 1aj0A1 ALA 40 H 0.18 0.51 -0.16 -0.55 8.40 8.38 1aj0A1 ALA 40 HA 0.21 -0.01 0.39 -0.75 4.34 4.17 1aj0A1 ALA 40 HB3 0.27 0.03 0.07 -0.04 1.41 1.75 1aj0A1 VAL 41 H 0.15 0.60 -0.14 -0.55 8.24 8.29 1aj0A1 VAL 41 HA 0.18 0.04 0.39 -0.75 4.13 3.98 1aj0A1 VAL 41 HB 0.12 0.05 0.10 -0.04 2.12 2.35 1aj0A1 VAL 41 HG13 0.21 0.00 -0.08 -0.04 0.97 1.06 1aj0A1 VAL 41 HG23 0.12 0.04 -0.02 -0.04 0.95 1.06 1aj0A1 LYS 42 H 0.12 0.59 -0.21 -0.55 8.42 8.36 1aj0A1 LYS 42 HA 0.11 0.03 0.43 -0.75 4.32 4.14 1aj0A1 LYS 42 HB2 0.08 0.06 0.09 -0.04 1.87 2.06 1aj0A1 LYS 42 HB3 0.10 0.11 0.16 -0.04 1.79 2.12 1aj0A1 LYS 42 HG2 0.08 -0.05 -0.17 -0.04 1.46 1.27 1aj0A1 LYS 42 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 1aj0A1 LYS 42 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1aj0A1 LYS 42 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1aj0A1 LYS 42 HE2 0.05 0.08 -0.09 -0.04 2.99 2.99 1aj0A1 LYS 42 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.89 1aj0A1 HIS 43 H 0.18 0.68 -0.05 -0.55 8.41 8.68 1aj0A1 HIS 43 HA 0.03 -0.03 0.47 -0.75 4.63 4.33 1aj0A1 HIS 43 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 1aj0A1 HIS 43 HB3 0.06 0.10 0.17 -0.04 3.20 3.49 1aj0A1 HIS 43 HD2 0.05 -0.03 0.04 -0.04 6.97 6.98 1aj0A1 HIS 43 HE1 0.03 -0.04 0.08 -0.04 7.75 7.77 1aj0A1 ALA 44 H 0.04 0.64 -0.16 -0.55 8.40 8.37 1aj0A1 ALA 44 HA -0.22 -0.05 0.31 -0.75 4.34 3.63 1aj0A1 ALA 44 HB3 -0.06 0.05 0.03 -0.04 1.41 1.38 1aj0A1 ASN 45 H -0.04 0.47 -0.29 -0.55 8.53 8.12 1aj0A1 ASN 45 HA -0.40 0.03 0.42 -0.75 4.76 4.06 1aj0A1 ASN 45 HB2 0.19 0.12 0.15 -0.04 2.88 3.30 1aj0A1 ASN 45 HB3 0.07 0.10 0.20 -0.04 2.79 3.11 1aj0A1 ASN 45 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.02 1aj0A1 ASN 45 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 1aj0A1 LEU 46 H 0.01 0.51 -0.12 -0.55 8.37 8.22 1aj0A1 LEU 46 HA 0.01 0.02 0.44 -0.75 4.35 4.05 1aj0A1 LEU 46 HB2 0.11 0.16 0.20 -0.04 1.64 2.07 1aj0A1 LEU 46 HB3 0.06 -0.09 0.06 -0.04 1.64 1.62 1aj0A1 LEU 46 HG 0.06 0.13 0.10 -0.04 1.64 1.88 1aj0A1 LEU 46 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.93 1aj0A1 LEU 46 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1aj0A1 MET 47 H -0.09 0.50 -0.15 -0.55 8.47 8.18 1aj0A1 MET 47 HA -0.04 -0.11 0.41 -0.75 4.52 4.03 1aj0A1 MET 47 HB2 -0.19 0.17 0.13 -0.04 2.15 2.21 1aj0A1 MET 47 HB3 -0.11 -0.06 0.01 -0.04 2.03 1.83 1aj0A1 MET 47 HG2 -0.03 -0.16 0.08 -0.04 2.63 2.47 1aj0A1 MET 47 HG3 -0.16 0.12 0.08 -0.04 2.56 2.56 1aj0A1 MET 47 HE3 -0.36 0.04 -0.23 -0.04 2.10 1.51 1aj0A1 ILE 48 H -0.17 0.60 -0.16 -0.55 8.25 7.97 1aj0A1 ILE 48 HA -0.08 0.18 0.49 -0.75 4.18 4.02 1aj0A1 ILE 48 HB -0.27 0.12 0.17 -0.04 1.89 1.87 1aj0A1 ILE 48 HG12 -0.21 -0.04 -0.05 -0.04 1.49 1.15 1aj0A1 ILE 48 HG13 -0.33 0.45 0.10 -0.04 1.21 1.40 1aj0A1 ILE 48 HG23 -0.09 -0.00 -0.06 -0.04 0.93 0.73 1aj0A1 ILE 48 HD13 -1.02 -0.04 -0.11 -0.04 0.88 -0.33 1aj0A1 ASN 49 H -0.07 0.50 -0.09 -0.55 8.53 8.33 1aj0A1 ASN 49 HA -0.01 0.06 0.49 -0.75 4.76 4.55 1aj0A1 ASN 49 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 1aj0A1 ASN 49 HB3 0.00 -0.07 0.05 -0.04 2.79 2.73 1aj0A1 ASN 49 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.97 1aj0A1 ASN 49 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.65 1aj0A1 ALA 50 H -0.02 0.42 -0.22 -0.55 8.40 8.03 1aj0A1 ALA 50 HA -0.00 0.04 0.50 -0.75 4.34 4.12 1aj0A1 ALA 50 HB3 0.00 -0.04 0.07 -0.04 1.41 1.40 1aj0A1 GLY 51 H -0.02 0.27 -0.52 -0.55 8.43 7.62 1aj0A1 GLY 51 HA2 -0.01 0.11 0.22 -0.51 4.01 3.83 1aj0A1 GLY 51 HA3 -0.01 0.07 0.76 -0.51 4.01 4.33 1aj0A1 ALA 52 H -0.02 0.49 0.17 -0.55 8.40 8.49 1aj0A1 ALA 52 HA 0.00 0.01 0.54 -0.75 4.34 4.13 1aj0A1 ALA 52 HB3 -0.03 -0.03 -0.05 -0.04 1.41 1.25 1aj0A1 THR 53 H 0.04 0.32 0.38 -0.55 8.28 8.48 1aj0A1 THR 53 HA 0.04 0.20 0.81 -0.75 4.39 4.69 1aj0A1 THR 53 HB 0.12 0.01 0.14 -0.04 4.32 4.55 1aj0A1 THR 53 HG23 0.08 0.06 -0.01 -0.04 1.22 1.31 1aj0A1 ILE 54 H 0.03 0.24 0.24 -0.55 8.25 8.21 1aj0A1 ILE 54 HA 0.09 0.36 0.76 -0.75 4.18 4.63 1aj0A1 ILE 54 HB 0.03 -0.13 -0.06 -0.04 1.89 1.69 1aj0A1 ILE 54 HG12 0.01 0.09 -0.15 -0.04 1.49 1.40 1aj0A1 ILE 54 HG13 -0.06 -0.09 -0.65 -0.04 1.21 0.36 1aj0A1 ILE 54 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.70 1aj0A1 ILE 54 HD13 -0.11 -0.00 -0.22 -0.04 0.88 0.51 1aj0A1 ILE 55 H 0.06 0.56 0.24 -0.55 8.25 8.56 1aj0A1 ILE 55 HA -0.02 0.15 0.96 -0.75 4.18 4.51 1aj0A1 ILE 55 HB 0.01 0.06 0.03 -0.04 1.89 1.95 1aj0A1 ILE 55 HG12 -0.05 0.01 -0.27 -0.04 1.49 1.13 1aj0A1 ILE 55 HG13 -0.03 0.08 -0.29 -0.04 1.21 0.93 1aj0A1 ILE 55 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.55 1aj0A1 ILE 55 HD13 -0.14 0.01 -0.09 -0.04 0.88 0.62 1aj0A1 ASP 56 H -0.02 0.98 0.29 -0.55 8.40 9.10 1aj0A1 ASP 56 HA 0.01 0.24 0.95 -0.75 4.63 5.07 1aj0A1 ASP 56 HB2 0.00 0.00 -0.13 -0.04 2.71 2.54 1aj0A1 ASP 56 HB3 -0.01 -0.08 0.07 -0.04 2.70 2.65 1aj0A1 VAL 57 H 0.00 0.73 0.32 -0.55 8.24 8.74 1aj0A1 VAL 57 HA -0.01 0.34 0.80 -0.75 4.13 4.51 1aj0A1 VAL 57 HB -0.02 0.04 0.18 -0.04 2.12 2.28 1aj0A1 VAL 57 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.76 1aj0A1 VAL 57 HG23 -0.00 0.03 -0.14 -0.04 0.95 0.80 1aj0A1 GLY 58 H -0.01 0.53 0.38 -0.55 8.43 8.78 1aj0A1 GLY 58 HA2 -0.02 0.28 1.03 -0.51 4.01 4.79 1aj0A1 GLY 58 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1aj0A1 GLY 59 H -0.02 0.27 0.18 -0.55 8.43 8.30 1aj0A1 GLY 59 HA2 -0.04 0.18 0.50 -0.51 4.01 4.13 1aj0A1 GLY 59 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 1aj0A1 GLU 60 H 0.00 0.22 -0.04 -0.55 8.60 8.23 1aj0A1 GLU 60 HA 0.02 0.17 0.86 -0.75 4.29 4.58 1aj0A1 GLU 60 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1aj0A1 GLU 60 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1aj0A1 GLU 60 HG2 0.02 0.07 -0.66 -0.04 2.34 1.73 1aj0A1 GLU 60 HG3 0.02 0.11 -0.02 -0.04 2.34 2.41 1aj0A1 SER 61 H 0.03 0.17 0.08 -0.55 8.46 8.19 1aj0A1 SER 61 HA 0.05 0.09 0.51 -0.75 4.49 4.39 1aj0A1 SER 61 HB2 0.04 -0.02 0.04 -0.04 3.95 3.97 1aj0A1 SER 61 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 1aj0A1 THR 62 H 0.08 0.15 0.04 -0.55 8.28 8.01 1aj0A1 THR 62 HA 0.09 0.24 0.75 -0.75 4.39 4.71 1aj0A1 THR 62 HB 0.22 0.02 0.05 -0.04 4.32 4.56 1aj0A1 THR 62 HG23 0.04 0.01 -0.27 -0.04 1.22 0.96 1aj0A1 ARG 63 H 0.06 -0.02 -0.31 -0.55 8.46 7.64 1aj0A1 ARG 63 HA 0.01 0.21 0.61 -0.75 4.34 4.41 1aj0A1 ARG 63 HB2 0.03 -0.05 -0.05 -0.04 1.90 1.79 1aj0A1 ARG 63 HB3 0.01 0.11 0.03 -0.04 1.80 1.91 1aj0A1 ARG 63 HG2 0.02 0.08 -0.07 -0.04 1.67 1.66 1aj0A1 ARG 63 HG3 0.05 -0.21 -0.08 -0.04 1.67 1.39 1aj0A1 ARG 63 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 1aj0A1 ARG 63 HD3 0.01 0.06 -0.03 -0.04 3.22 3.22 1aj0A1 PRO 64 HA 0.02 -0.01 0.17 -0.51 4.44 4.11 1aj0A1 PRO 64 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1aj0A1 PRO 64 HB3 0.01 0.15 -0.11 -0.04 2.02 2.02 1aj0A1 PRO 64 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.05 1aj0A1 PRO 64 HG3 -0.02 0.19 0.14 -0.04 2.03 2.30 1aj0A1 PRO 64 HD2 -0.01 0.03 0.18 -0.04 3.68 3.83 1aj0A1 PRO 64 HD3 -0.03 0.18 0.24 -0.04 3.65 3.99 1aj0A1 GLY 65 H 0.02 0.42 0.02 -0.55 8.43 8.35 1aj0A1 GLY 65 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1aj0A1 GLY 65 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 1aj0A1 ALA 66 H 0.03 0.42 -0.26 -0.55 8.40 8.04 1aj0A1 ALA 66 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 1aj0A1 ALA 66 HB3 0.03 -0.04 -0.04 -0.04 1.41 1.32 1aj0A1 ALA 67 H 0.02 -0.00 0.16 -0.55 8.40 8.03 1aj0A1 ALA 67 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1aj0A1 ALA 67 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1aj0A1 GLU 68 H 0.01 0.10 0.19 -0.55 8.60 8.35 1aj0A1 GLU 68 HA 0.01 0.12 0.57 -0.75 4.29 4.23 1aj0A1 GLU 68 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1aj0A1 GLU 68 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1aj0A1 GLU 68 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 1aj0A1 GLU 68 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1aj0A1 VAL 69 H 0.01 0.18 0.19 -0.55 8.24 8.07 1aj0A1 VAL 69 HA 0.01 0.16 0.87 -0.75 4.13 4.42 1aj0A1 VAL 69 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 1aj0A1 VAL 69 HG13 0.02 0.09 0.01 -0.04 0.97 1.04 1aj0A1 VAL 69 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1aj0A1 SER 70 H 0.01 0.13 0.16 -0.55 8.46 8.21 1aj0A1 SER 70 HA 0.00 0.20 0.55 -0.75 4.49 4.49 1aj0A1 SER 70 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 1aj0A1 SER 70 HB3 0.01 0.16 0.12 -0.04 3.93 4.17 1aj0A1 VAL 71 H -0.00 0.25 0.19 -0.55 8.24 8.13 1aj0A1 VAL 71 HA -0.01 0.07 0.46 -0.75 4.13 3.90 1aj0A1 VAL 71 HB -0.00 0.05 0.10 -0.04 2.12 2.23 1aj0A1 VAL 71 HG13 -0.01 0.01 0.00 -0.04 0.97 0.94 1aj0A1 VAL 71 HG23 -0.00 0.02 0.11 -0.04 0.95 1.04 1aj0A1 GLU 72 H 0.00 0.07 -0.16 -0.55 8.60 7.97 1aj0A1 GLU 72 HA 0.00 0.16 0.38 -0.75 4.29 4.08 1aj0A1 GLU 72 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 1aj0A1 GLU 72 HB3 0.01 0.09 -0.13 -0.04 1.99 1.92 1aj0A1 GLU 72 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1aj0A1 GLU 72 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1aj0A1 GLU 73 H 0.01 -0.01 -0.21 -0.55 8.60 7.84 1aj0A1 GLU 73 HA 0.03 0.12 0.38 -0.75 4.29 4.06 1aj0A1 GLU 73 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1aj0A1 GLU 73 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 1aj0A1 GLU 73 HG2 0.02 0.09 0.07 -0.04 2.34 2.47 1aj0A1 GLU 73 HG3 0.01 -0.13 0.12 -0.04 2.34 2.31 1aj0A1 GLU 74 H 0.00 0.51 -0.22 -0.55 8.60 8.34 1aj0A1 GLU 74 HA -0.02 0.09 0.43 -0.75 4.29 4.04 1aj0A1 GLU 74 HB2 -0.01 0.14 0.03 -0.04 2.09 2.21 1aj0A1 GLU 74 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1aj0A1 GLU 74 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.24 1aj0A1 GLU 74 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.26 1aj0A1 LEU 75 H -0.01 0.65 -0.08 -0.55 8.37 8.38 1aj0A1 LEU 75 HA -0.02 -0.03 0.38 -0.75 4.35 3.92 1aj0A1 LEU 75 HB2 -0.01 0.45 0.27 -0.04 1.64 2.31 1aj0A1 LEU 75 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 1aj0A1 LEU 75 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 1aj0A1 LEU 75 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1aj0A1 LEU 75 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1aj0A1 GLN 76 H 0.00 0.43 -0.30 -0.55 8.47 8.06 1aj0A1 GLN 76 HA 0.02 0.04 0.33 -0.75 4.36 4.00 1aj0A1 GLN 76 HB2 0.03 0.27 0.19 -0.04 2.15 2.60 1aj0A1 GLN 76 HB3 0.05 0.03 0.04 -0.04 2.02 2.09 1aj0A1 GLN 76 HG2 0.05 -0.11 0.01 -0.04 2.40 2.31 1aj0A1 GLN 76 HG3 0.08 0.04 -0.08 -0.04 2.39 2.38 1aj0A1 GLN 76 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1aj0A1 GLN 76 HE22 0.03 -0.07 -0.00 -0.04 7.69 7.60 1aj0A1 ARG 77 H -0.04 0.27 -0.35 -0.55 8.46 7.78 1aj0A1 ARG 77 HA -0.18 0.15 0.88 -0.75 4.34 4.44 1aj0A1 ARG 77 HB2 -0.14 -0.02 0.20 -0.04 1.90 1.90 1aj0A1 ARG 77 HB3 -0.49 0.03 0.08 -0.04 1.80 1.38 1aj0A1 ARG 77 HG2 0.18 -0.05 -0.08 -0.04 1.67 1.67 1aj0A1 ARG 77 HG3 0.04 0.18 0.04 -0.04 1.67 1.88 1aj0A1 ARG 77 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.13 1aj0A1 ARG 77 HD3 0.08 0.13 -0.14 -0.04 3.22 3.24 1aj0A1 VAL 78 H -0.10 0.52 0.15 -0.55 8.24 8.26 1aj0A1 VAL 78 HA -0.14 0.03 0.45 -0.75 4.13 3.73 1aj0A1 VAL 78 HB -0.06 0.07 0.07 -0.04 2.12 2.16 1aj0A1 VAL 78 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 1aj0A1 VAL 78 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.75 1aj0A1 ILE 79 H -0.05 0.33 -0.04 -0.55 8.25 7.94 1aj0A1 ILE 79 HA -0.04 0.04 0.34 -0.75 4.18 3.77 1aj0A1 ILE 79 HB -0.02 0.17 0.08 -0.04 1.89 2.08 1aj0A1 ILE 79 HG12 -0.03 0.01 0.12 -0.04 1.49 1.55 1aj0A1 ILE 79 HG13 -0.02 -0.03 -0.01 -0.04 1.21 1.10 1aj0A1 ILE 79 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1aj0A1 ILE 79 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.58 1aj0A1 PRO 80 HA 0.01 0.06 0.43 -0.51 4.44 4.43 1aj0A1 PRO 80 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 1aj0A1 PRO 80 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 1aj0A1 PRO 80 HG2 0.05 0.32 0.07 -0.04 2.03 2.43 1aj0A1 PRO 80 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 1aj0A1 PRO 80 HD2 -0.04 0.09 -0.60 -0.04 3.68 3.09 1aj0A1 PRO 80 HD3 -0.01 0.16 0.01 -0.04 3.65 3.77 1aj0A1 VAL 81 H -0.05 0.34 -0.37 -0.55 8.24 7.60 1aj0A1 VAL 81 HA 0.05 -0.01 0.40 -0.75 4.13 3.81 1aj0A1 VAL 81 HB -0.10 0.12 0.13 -0.04 2.12 2.23 1aj0A1 VAL 81 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1aj0A1 VAL 81 HG23 -0.15 0.01 0.02 -0.04 0.95 0.79 1aj0A1 VAL 82 H -0.03 0.67 -0.00 -0.55 8.24 8.33 1aj0A1 VAL 82 HA 0.01 -0.02 0.41 -0.75 4.13 3.77 1aj0A1 VAL 82 HB -0.03 0.09 0.11 -0.04 2.12 2.25 1aj0A1 VAL 82 HG13 -0.05 0.03 -0.24 -0.04 0.97 0.68 1aj0A1 VAL 82 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1aj0A1 GLU 83 H -0.01 0.53 -0.17 -0.55 8.60 8.41 1aj0A1 GLU 83 HA -0.02 0.24 0.44 -0.75 4.29 4.20 1aj0A1 GLU 83 HB2 -0.01 0.03 0.12 -0.04 2.09 2.18 1aj0A1 GLU 83 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 1aj0A1 GLU 83 HG2 -0.01 -0.04 -0.16 -0.04 2.34 2.10 1aj0A1 GLU 83 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1aj0A1 ALA 84 H 0.02 0.54 -0.05 -0.55 8.40 8.37 1aj0A1 ALA 84 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1aj0A1 ALA 84 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1aj0A1 ILE 85 H 0.07 0.46 -0.29 -0.55 8.25 7.95 1aj0A1 ILE 85 HA 0.25 -0.01 0.50 -0.75 4.18 4.17 1aj0A1 ILE 85 HB 0.11 0.16 0.07 -0.04 1.89 2.19 1aj0A1 ILE 85 HG12 0.24 -0.07 -0.05 -0.04 1.49 1.56 1aj0A1 ILE 85 HG13 0.15 0.01 -0.04 -0.04 1.21 1.29 1aj0A1 ILE 85 HG23 0.25 -0.00 -0.26 -0.04 0.93 0.87 1aj0A1 ILE 85 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.73 1aj0A1 ALA 86 H 0.05 0.52 -0.01 -0.55 8.40 8.41 1aj0A1 ALA 86 HA 0.09 0.12 0.46 -0.75 4.34 4.25 1aj0A1 ALA 86 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 1aj0A1 GLN 87 H -0.01 0.43 -0.25 -0.55 8.47 8.10 1aj0A1 GLN 87 HA -0.03 0.05 0.39 -0.75 4.36 4.03 1aj0A1 GLN 87 HB2 -0.04 0.05 0.10 -0.04 2.15 2.21 1aj0A1 GLN 87 HB3 -0.05 -0.10 -0.02 -0.04 2.02 1.81 1aj0A1 GLN 87 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.31 1aj0A1 GLN 87 HG3 -0.02 0.29 0.07 -0.04 2.39 2.69 1aj0A1 GLN 87 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 1aj0A1 GLN 87 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1aj0A1 ARG 88 H -0.13 0.22 -0.29 -0.55 8.46 7.71 1aj0A1 ARG 88 HA -0.26 0.06 0.76 -0.75 4.34 4.15 1aj0A1 ARG 88 HB2 -0.50 0.21 0.24 -0.04 1.90 1.81 1aj0A1 ARG 88 HB3 -1.41 -0.10 -0.02 -0.04 1.80 0.23 1aj0A1 ARG 88 HG2 -0.32 -0.09 0.03 -0.04 1.67 1.25 1aj0A1 ARG 88 HG3 -0.20 -0.02 -0.04 -0.04 1.67 1.37 1aj0A1 ARG 88 HD2 -0.15 -0.03 -0.00 -0.04 3.22 2.99 1aj0A1 ARG 88 HD3 -0.10 -0.12 -0.00 -0.04 3.22 2.95 1aj0A1 PHE 89 H -0.00 0.83 0.14 -0.55 8.34 8.75 1aj0A1 PHE 89 HA 0.04 0.19 1.04 -0.75 4.62 5.13 1aj0A1 PHE 89 HB2 0.05 -0.00 -0.04 -0.04 3.15 3.11 1aj0A1 PHE 89 HB3 0.04 -0.12 0.12 -0.04 3.06 3.06 1aj0A1 PHE 89 HD2 0.03 0.07 0.00 -0.04 7.28 7.34 1aj0A1 PHE 89 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.30 1aj0A1 PHE 89 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1aj0A1 GLU 90 H 0.23 0.06 0.15 -0.55 8.60 8.49 1aj0A1 GLU 90 HA 0.15 0.29 0.67 -0.75 4.29 4.65 1aj0A1 GLU 90 HB2 0.12 -0.06 0.09 -0.04 2.09 2.20 1aj0A1 GLU 90 HB3 0.12 0.02 0.16 -0.04 1.99 2.25 1aj0A1 GLU 90 HG2 0.09 0.10 -0.08 -0.04 2.34 2.41 1aj0A1 GLU 90 HG3 0.09 -0.05 0.02 -0.04 2.34 2.37 1aj0A1 VAL 91 H 0.19 -0.06 -0.23 -0.55 8.24 7.60 1aj0A1 VAL 91 HA 0.12 0.08 0.33 -0.75 4.13 3.90 1aj0A1 VAL 91 HB 0.09 0.17 -0.21 -0.04 2.12 2.13 1aj0A1 VAL 91 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.76 1aj0A1 VAL 91 HG23 0.09 -0.03 -0.21 -0.04 0.95 0.76 1aj0A1 TRP 92 H 0.18 0.44 0.25 -0.55 7.97 8.30 1aj0A1 TRP 92 HA -0.80 0.20 0.62 -0.75 4.62 3.90 1aj0A1 TRP 92 HB2 -0.19 0.15 0.21 -0.04 3.23 3.36 1aj0A1 TRP 92 HB3 -0.19 -0.13 -0.04 -0.04 3.23 2.82 1aj0A1 TRP 92 HD1 -0.36 0.11 -0.18 -0.04 7.22 6.75 1aj0A1 TRP 92 HE1 -0.13 0.00 -0.16 -0.04 10.20 9.87 1aj0A1 TRP 92 HE3 -0.10 -0.10 -0.19 -0.04 7.59 7.16 1aj0A1 TRP 92 HZ2 0.00 0.05 -0.47 -0.04 7.44 6.98 1aj0A1 TRP 92 HZ3 -0.06 -0.00 -0.19 -0.04 7.13 6.83 1aj0A1 TRP 92 HH2 -0.04 -0.09 -0.50 -0.04 7.19 6.51 1aj0A1 ILE 93 H 0.57 0.24 0.19 -0.55 8.25 8.71 1aj0A1 ILE 93 HA 0.11 0.15 1.04 -0.75 4.18 4.72 1aj0A1 ILE 93 HB 0.09 0.02 0.14 -0.04 1.89 2.11 1aj0A1 ILE 93 HG12 0.10 -0.08 -0.17 -0.04 1.49 1.29 1aj0A1 ILE 93 HG13 0.18 0.08 -0.53 -0.04 1.21 0.89 1aj0A1 ILE 93 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 1aj0A1 ILE 93 HD13 0.07 0.06 -0.12 -0.04 0.88 0.85 1aj0A1 SER 94 H 0.06 0.71 0.35 -0.55 8.46 9.03 1aj0A1 SER 94 HA 0.03 0.20 1.13 -0.75 4.49 5.09 1aj0A1 SER 94 HB2 0.04 0.01 -0.09 -0.04 3.95 3.87 1aj0A1 SER 94 HB3 0.08 0.01 -0.14 -0.04 3.93 3.84 1aj0A1 VAL 95 H -0.01 0.79 0.38 -0.55 8.24 8.86 1aj0A1 VAL 95 HA -0.01 0.23 1.01 -0.75 4.13 4.60 1aj0A1 VAL 95 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1aj0A1 VAL 95 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 1aj0A1 VAL 95 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1aj0A1 ASP 96 H -0.01 0.83 0.23 -0.55 8.40 8.90 1aj0A1 ASP 96 HA -0.01 0.51 0.71 -0.75 4.63 5.08 1aj0A1 ASP 96 HB2 -0.00 -0.01 -0.15 -0.04 2.71 2.50 1aj0A1 ASP 96 HB3 -0.00 -0.11 0.10 -0.04 2.70 2.65 1aj0A1 THR 97 H -0.02 0.55 0.21 -0.55 8.28 8.46 1aj0A1 THR 97 HA -0.02 0.05 0.66 -0.75 4.39 4.33 1aj0A1 THR 97 HB -0.02 0.09 -0.32 -0.04 4.32 4.02 1aj0A1 THR 97 HG23 -0.03 0.05 -0.39 -0.04 1.22 0.82 1aj0A1 SER 98 H -0.02 0.06 0.16 -0.55 8.46 8.11 1aj0A1 SER 98 HA -0.03 0.20 0.77 -0.75 4.49 4.69 1aj0A1 SER 98 HB2 -0.02 0.04 0.00 -0.04 3.95 3.93 1aj0A1 SER 98 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.96 1aj0A1 LYS 99 H -0.02 -0.05 0.07 -0.55 8.42 7.87 1aj0A1 LYS 99 HA -0.02 0.28 0.64 -0.75 4.32 4.48 1aj0A1 LYS 99 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.90 1aj0A1 LYS 99 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 1aj0A1 LYS 99 HG2 -0.01 0.12 0.00 -0.04 1.46 1.53 1aj0A1 LYS 99 HG3 -0.01 -0.11 -0.01 -0.04 1.46 1.29 1aj0A1 LYS 99 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1aj0A1 LYS 99 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1aj0A1 LYS 99 HE2 -0.00 -0.02 -0.33 -0.04 2.99 2.60 1aj0A1 LYS 99 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1aj0A1 PRO 100 HA -0.02 0.12 0.37 -0.51 4.44 4.40 1aj0A1 PRO 100 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1aj0A1 PRO 100 HB3 -0.02 0.23 -0.06 -0.04 2.02 2.13 1aj0A1 PRO 100 HG2 -0.01 0.10 0.07 -0.04 2.03 2.14 1aj0A1 PRO 100 HG3 -0.02 0.05 -0.30 -0.04 2.03 1.73 1aj0A1 PRO 100 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1aj0A1 PRO 100 HD3 -0.02 0.28 0.24 -0.04 3.65 4.11 1aj0A1 GLU 101 H -0.02 0.11 -0.14 -0.55 8.60 8.01 1aj0A1 GLU 101 HA -0.02 0.16 0.37 -0.75 4.29 4.05 1aj0A1 GLU 101 HB2 -0.01 0.06 -0.04 -0.04 2.09 2.06 1aj0A1 GLU 101 HB3 -0.01 0.09 0.07 -0.04 1.99 2.09 1aj0A1 GLU 101 HG2 -0.01 -0.14 0.02 -0.04 2.34 2.17 1aj0A1 GLU 101 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1aj0A1 VAL 102 H -0.02 0.04 -0.38 -0.55 8.24 7.33 1aj0A1 VAL 102 HA -0.03 0.10 0.34 -0.75 4.13 3.78 1aj0A1 VAL 102 HB -0.02 0.04 0.02 -0.04 2.12 2.11 1aj0A1 VAL 102 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1aj0A1 VAL 102 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.81 1aj0A1 ILE 103 H -0.03 0.32 -0.24 -0.55 8.25 7.75 1aj0A1 ILE 103 HA -0.04 0.05 0.30 -0.75 4.18 3.74 1aj0A1 ILE 103 HB -0.03 0.01 0.08 -0.04 1.89 1.91 1aj0A1 ILE 103 HG12 -0.03 0.05 -0.13 -0.04 1.49 1.34 1aj0A1 ILE 103 HG13 -0.03 -0.10 -0.21 -0.04 1.21 0.83 1aj0A1 ILE 103 HG23 -0.03 0.03 -0.32 -0.04 0.93 0.57 1aj0A1 ILE 103 HD13 -0.02 -0.02 -0.29 -0.04 0.88 0.51 1aj0A1 ARG 104 H -0.03 0.59 -0.05 -0.55 8.46 8.42 1aj0A1 ARG 104 HA -0.03 0.10 0.38 -0.75 4.34 4.03 1aj0A1 ARG 104 HB2 -0.02 -0.00 0.16 -0.04 1.90 2.00 1aj0A1 ARG 104 HB3 -0.02 0.00 -0.05 -0.04 1.80 1.68 1aj0A1 ARG 104 HG2 -0.03 0.08 0.04 -0.04 1.67 1.72 1aj0A1 ARG 104 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1aj0A1 ARG 104 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 1aj0A1 ARG 104 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1aj0A1 GLU 105 H -0.03 0.67 -0.10 -0.55 8.60 8.59 1aj0A1 GLU 105 HA -0.03 0.05 0.43 -0.75 4.29 3.98 1aj0A1 GLU 105 HB2 -0.03 0.03 0.09 -0.04 2.09 2.15 1aj0A1 GLU 105 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1aj0A1 GLU 105 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1aj0A1 GLU 105 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1aj0A1 SER 106 H -0.04 0.41 -0.48 -0.55 8.46 7.80 1aj0A1 SER 106 HA -0.05 0.02 0.46 -0.75 4.49 4.16 1aj0A1 SER 106 HB2 -0.05 0.14 0.09 -0.04 3.95 4.08 1aj0A1 SER 106 HB3 -0.06 -0.09 -0.09 -0.04 3.93 3.65 1aj0A1 ALA 107 H -0.06 0.47 -0.07 -0.55 8.40 8.20 1aj0A1 ALA 107 HA -0.11 0.12 0.45 -0.75 4.34 4.04 1aj0A1 ALA 107 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1aj0A1 LYS 108 H -0.06 0.31 -0.20 -0.55 8.42 7.92 1aj0A1 LYS 108 HA -0.06 0.05 0.28 -0.75 4.32 3.84 1aj0A1 LYS 108 HB2 -0.04 0.09 0.06 -0.04 1.87 1.94 1aj0A1 LYS 108 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1aj0A1 LYS 108 HG2 -0.04 -0.00 0.03 -0.04 1.46 1.41 1aj0A1 LYS 108 HG3 -0.04 0.19 0.09 -0.04 1.46 1.65 1aj0A1 LYS 108 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1aj0A1 LYS 108 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1aj0A1 LYS 108 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.91 1aj0A1 LYS 108 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1aj0A1 VAL 109 H -0.06 0.24 -0.46 -0.55 8.24 7.41 1aj0A1 VAL 109 HA -0.05 0.19 0.85 -0.75 4.13 4.36 1aj0A1 VAL 109 HB -0.04 -0.05 0.16 -0.04 2.12 2.16 1aj0A1 VAL 109 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1aj0A1 VAL 109 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1aj0A1 GLY 110 H -0.12 0.56 -0.25 -0.55 8.43 8.07 1aj0A1 GLY 110 HA2 -0.22 0.04 0.27 -0.51 4.01 3.59 1aj0A1 GLY 110 HA3 -0.16 0.13 0.72 -0.51 4.01 4.19 1aj0A1 ALA 111 H -0.17 0.35 0.07 -0.55 8.40 8.11 1aj0A1 ALA 111 HA -0.18 0.01 0.45 -0.75 4.34 3.86 1aj0A1 ALA 111 HB3 -0.10 -0.04 -0.12 -0.04 1.41 1.10 1aj0A1 HIS 112 H -0.08 0.67 0.42 -0.55 8.41 8.87 1aj0A1 HIS 112 HA -0.42 0.23 0.92 -0.75 4.63 4.61 1aj0A1 HIS 112 HB2 -0.61 -0.10 0.00 -0.04 3.26 2.51 1aj0A1 HIS 112 HB3 -1.73 -0.00 -0.01 -0.04 3.20 1.42 1aj0A1 HIS 112 HD2 -1.12 0.07 -0.19 -0.04 6.97 5.69 1aj0A1 HIS 112 HE1 -0.13 0.16 0.08 -0.04 7.75 7.82 1aj0A1 ILE 113 H -0.01 0.29 0.32 -0.55 8.25 8.29 1aj0A1 ILE 113 HA -0.00 0.42 0.91 -0.75 4.18 4.76 1aj0A1 ILE 113 HB 0.07 -0.19 -0.05 -0.04 1.89 1.68 1aj0A1 ILE 113 HG12 0.25 0.21 -0.31 -0.04 1.49 1.60 1aj0A1 ILE 113 HG13 0.27 -0.08 -0.39 -0.04 1.21 0.96 1aj0A1 ILE 113 HG23 0.04 0.00 -0.36 -0.04 0.93 0.57 1aj0A1 ILE 113 HD13 0.22 -0.01 -0.23 -0.04 0.88 0.82 1aj0A1 ILE 114 H -0.01 0.79 0.21 -0.55 8.25 8.69 1aj0A1 ILE 114 HA -0.02 0.10 0.81 -0.75 4.18 4.31 1aj0A1 ILE 114 HB -0.02 0.04 0.17 -0.04 1.89 2.04 1aj0A1 ILE 114 HG12 -0.04 -0.06 -0.09 -0.04 1.49 1.26 1aj0A1 ILE 114 HG13 -0.04 0.05 -0.18 -0.04 1.21 1.00 1aj0A1 ILE 114 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1aj0A1 ILE 114 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 1aj0A1 ASN 115 H -0.01 0.62 0.08 -0.55 8.53 8.67 1aj0A1 ASN 115 HA -0.02 0.12 0.68 -0.75 4.76 4.79 1aj0A1 ASN 115 HB2 0.00 0.04 -0.24 -0.04 2.88 2.64 1aj0A1 ASN 115 HB3 -0.00 -0.03 -0.21 -0.04 2.79 2.51 1aj0A1 ASN 115 HD21 0.00 -0.02 -0.20 -0.04 7.03 6.77 1aj0A1 ASN 115 HD22 0.00 -0.02 -0.21 -0.04 7.74 7.48 1aj0A1 ASP 116 H -0.03 0.45 0.08 -0.55 8.40 8.36 1aj0A1 ASP 116 HA -0.04 0.13 0.87 -0.75 4.63 4.83 1aj0A1 ASP 116 HB2 -0.03 0.16 0.05 -0.04 2.71 2.84 1aj0A1 ASP 116 HB3 -0.03 0.08 0.20 -0.04 2.70 2.90 1aj0A1 ILE 117 H -0.07 0.20 0.01 -0.55 8.25 7.83 1aj0A1 ILE 117 HA -0.15 0.15 0.28 -0.75 4.18 3.70 1aj0A1 ILE 117 HB -0.49 0.08 -0.03 -0.04 1.89 1.42 1aj0A1 ILE 117 HG12 -0.16 0.02 -0.43 -0.04 1.49 0.89 1aj0A1 ILE 117 HG13 -0.28 0.05 -0.16 -0.04 1.21 0.77 1aj0A1 ILE 117 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.69 1aj0A1 ILE 117 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1aj0A1 ARG 118 H -0.07 -0.05 -0.47 -0.55 8.46 7.32 1aj0A1 ARG 118 HA -0.09 0.29 0.63 -0.75 4.34 4.42 1aj0A1 ARG 118 HB2 -0.04 -0.12 0.01 -0.04 1.90 1.71 1aj0A1 ARG 118 HB3 -0.04 0.03 0.12 -0.04 1.80 1.86 1aj0A1 ARG 118 HG2 -0.07 0.13 -0.08 -0.04 1.67 1.61 1aj0A1 ARG 118 HG3 -0.06 -0.09 -0.10 -0.04 1.67 1.38 1aj0A1 ARG 118 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.04 1aj0A1 ARG 118 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.18 1aj0A1 SER 119 H -0.04 0.49 -0.39 -0.55 8.46 7.98 1aj0A1 SER 119 HA -0.01 0.15 0.35 -0.75 4.49 4.23 1aj0A1 SER 119 HB2 0.08 0.13 -0.35 -0.04 3.95 3.77 1aj0A1 SER 119 HB3 0.03 0.01 0.16 -0.04 3.93 4.10 1aj0A1 LEU 120 H -0.03 -0.05 -0.20 -0.55 8.37 7.55 1aj0A1 LEU 120 HA -0.02 -0.08 0.22 -0.75 4.35 3.71 1aj0A1 LEU 120 HB2 -0.03 0.28 -0.00 -0.04 1.64 1.85 1aj0A1 LEU 120 HB3 -0.02 -0.14 -0.06 -0.04 1.64 1.38 1aj0A1 LEU 120 HG -0.03 -0.05 -0.35 -0.04 1.64 1.17 1aj0A1 LEU 120 HD13 -0.03 0.04 -0.10 -0.04 0.93 0.80 1aj0A1 LEU 120 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1aj0A1 SER 121 H -0.02 0.08 -0.22 -0.55 8.46 7.75 1aj0A1 SER 121 HA -0.01 0.21 0.69 -0.75 4.49 4.62 1aj0A1 SER 121 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.93 1aj0A1 SER 121 HB3 -0.00 0.21 0.03 -0.04 3.93 4.13 1aj0A1 GLU 122 H -0.02 -0.04 -0.07 -0.55 8.60 7.92 1aj0A1 GLU 122 HA -0.01 0.14 0.53 -0.75 4.29 4.20 1aj0A1 GLU 122 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 1aj0A1 GLU 122 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1aj0A1 GLU 122 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 1aj0A1 GLU 122 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.20 1aj0A1 PRO 123 HA -0.01 0.01 0.44 -0.51 4.44 4.37 1aj0A1 PRO 123 HB2 -0.01 -0.01 0.14 -0.04 2.28 2.36 1aj0A1 PRO 123 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1aj0A1 PRO 123 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1aj0A1 PRO 123 HG3 -0.01 0.11 0.14 -0.04 2.03 2.23 1aj0A1 PRO 123 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1aj0A1 PRO 123 HD3 -0.01 0.20 0.30 -0.04 3.65 4.10 1aj0A1 GLY 124 H -0.01 0.16 0.23 -0.55 8.43 8.26 1aj0A1 GLY 124 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 1aj0A1 GLY 124 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1aj0A1 ALA 125 H -0.02 0.76 -0.20 -0.55 8.40 8.39 1aj0A1 ALA 125 HA -0.02 0.00 0.47 -0.75 4.34 4.04 1aj0A1 ALA 125 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.35 1aj0A1 LEU 126 H -0.02 0.19 -0.03 -0.55 8.37 7.97 1aj0A1 LEU 126 HA -0.02 0.12 0.47 -0.75 4.35 4.17 1aj0A1 LEU 126 HB2 -0.02 0.19 0.15 -0.04 1.64 1.93 1aj0A1 LEU 126 HB3 -0.02 -0.11 0.09 -0.04 1.64 1.56 1aj0A1 LEU 126 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 1aj0A1 LEU 126 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 1aj0A1 LEU 126 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.84 1aj0A1 GLU 127 H -0.02 0.01 -0.25 -0.55 8.60 7.79 1aj0A1 GLU 127 HA -0.02 0.19 0.44 -0.75 4.29 4.15 1aj0A1 GLU 127 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1aj0A1 GLU 127 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1aj0A1 GLU 127 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1aj0A1 GLU 127 HG3 -0.01 0.11 0.03 -0.04 2.34 2.43 1aj0A1 ALA 128 H -0.02 0.30 -0.23 -0.55 8.40 7.91 1aj0A1 ALA 128 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1aj0A1 ALA 128 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1aj0A1 ALA 129 H -0.02 0.39 -0.27 -0.55 8.40 7.95 1aj0A1 ALA 129 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1aj0A1 ALA 129 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1aj0A1 ALA 130 H -0.02 0.47 -0.09 -0.55 8.40 8.22 1aj0A1 ALA 130 HA -0.02 0.04 0.31 -0.75 4.34 3.93 1aj0A1 ALA 130 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 1aj0A1 GLU 131 H -0.02 0.41 -0.25 -0.55 8.60 8.20 1aj0A1 GLU 131 HA -0.02 0.02 0.29 -0.75 4.29 3.82 1aj0A1 GLU 131 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 1aj0A1 GLU 131 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 1aj0A1 GLU 131 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.29 1aj0A1 GLU 131 HG3 -0.02 0.27 0.08 -0.04 2.34 2.63 1aj0A1 THR 132 H -0.03 0.30 -0.42 -0.55 8.28 7.59 1aj0A1 THR 132 HA -0.04 0.04 0.52 -0.75 4.39 4.16 1aj0A1 THR 132 HB -0.05 -0.04 0.06 -0.04 4.32 4.24 1aj0A1 THR 132 HG23 -0.04 0.08 -0.01 -0.04 1.22 1.21 1aj0A1 GLY 133 H -0.02 0.39 -0.16 -0.55 8.43 8.09 1aj0A1 GLY 133 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1aj0A1 GLY 133 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 1aj0A1 LEU 134 H -0.03 -0.03 -0.37 -0.55 8.37 7.39 1aj0A1 LEU 134 HA -0.03 0.15 0.63 -0.75 4.35 4.35 1aj0A1 LEU 134 HB2 -0.05 -0.15 -0.06 -0.04 1.64 1.34 1aj0A1 LEU 134 HB3 -0.06 0.13 -0.05 -0.04 1.64 1.62 1aj0A1 LEU 134 HG -0.08 0.01 -0.09 -0.04 1.64 1.44 1aj0A1 LEU 134 HD13 -0.10 -0.05 -0.27 -0.04 0.93 0.46 1aj0A1 LEU 134 HD23 -0.15 0.06 0.07 -0.04 0.89 0.83 1aj0A1 PRO 135 HA 0.01 0.24 0.63 -0.51 4.44 4.81 1aj0A1 PRO 135 HB2 0.07 -0.17 -0.02 -0.04 2.28 2.13 1aj0A1 PRO 135 HB3 0.05 0.11 0.07 -0.04 2.02 2.22 1aj0A1 PRO 135 HG2 0.19 -0.05 0.04 -0.04 2.03 2.16 1aj0A1 PRO 135 HG3 0.09 0.11 0.17 -0.04 2.03 2.36 1aj0A1 PRO 135 HD2 -0.02 0.41 0.44 -0.04 3.68 4.47 1aj0A1 PRO 135 HD3 -0.01 0.11 0.40 -0.04 3.65 4.10 1aj0A1 VAL 136 H -0.02 0.61 0.31 -0.55 8.24 8.60 1aj0A1 VAL 136 HA -0.02 0.15 0.97 -0.75 4.13 4.47 1aj0A1 VAL 136 HB -0.03 -0.06 -0.02 -0.04 2.12 1.97 1aj0A1 VAL 136 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1aj0A1 VAL 136 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1aj0A1 CYS 137 H -0.02 0.56 0.31 -0.55 8.50 8.80 1aj0A1 CYS 137 HA -0.06 0.21 0.83 -0.75 4.58 4.81 1aj0A1 CYS 137 HB2 -0.02 0.02 -0.13 -0.04 2.97 2.79 1aj0A1 CYS 137 HB3 -0.02 -0.16 0.02 -0.04 2.97 2.77 1aj0A1 LEU 138 H -0.08 0.77 0.33 -0.55 8.37 8.85 1aj0A1 LEU 138 HA 0.01 0.05 0.84 -0.75 4.35 4.49 1aj0A1 LEU 138 HB2 -0.08 0.05 0.21 -0.04 1.64 1.78 1aj0A1 LEU 138 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.64 1aj0A1 LEU 138 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 1aj0A1 LEU 138 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.67 1aj0A1 LEU 138 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1aj0A1 MET 139 H 0.04 0.20 0.13 -0.55 8.47 8.30 1aj0A1 MET 139 HA 0.07 0.37 1.00 -0.75 4.52 5.21 1aj0A1 MET 139 HB2 -0.07 -0.09 -0.20 -0.04 2.15 1.75 1aj0A1 MET 139 HB3 -0.15 0.10 0.01 -0.04 2.03 1.94 1aj0A1 MET 139 HG2 -0.16 0.28 -0.21 -0.04 2.63 2.50 1aj0A1 MET 139 HG3 -0.05 -0.10 -0.05 -0.04 2.56 2.32 1aj0A1 MET 139 HE3 -0.90 0.11 -0.12 -0.04 2.10 1.15 1aj0A1 HIS 140 H -0.02 0.36 0.18 -0.55 8.41 8.38 1aj0A1 HIS 140 HA -0.91 0.08 0.48 -0.75 4.63 3.52 1aj0A1 HIS 140 HB2 -0.76 -0.03 0.05 -0.04 3.26 2.48 1aj0A1 HIS 140 HB3 -0.44 0.12 0.07 -0.04 3.20 2.91 1aj0A1 HIS 140 HD2 -1.05 0.00 -0.02 -0.04 6.97 5.86 1aj0A1 HIS 140 HE1 0.05 -0.02 -0.15 -0.04 7.75 7.59 1aj0A1 MET 141 H -1.32 0.25 0.18 -0.55 8.47 7.04 1aj0A1 MET 141 HA -0.37 0.23 0.55 -0.75 4.52 4.17 1aj0A1 MET 141 HB2 -0.34 0.08 -0.16 -0.04 2.15 1.69 1aj0A1 MET 141 HB3 -0.35 0.05 -0.15 -0.04 2.03 1.54 1aj0A1 MET 141 HG2 -0.16 0.01 -0.59 -0.04 2.63 1.85 1aj0A1 MET 141 HG3 -0.05 -0.02 -0.37 -0.04 2.56 2.08 1aj0A1 MET 141 HE3 -0.15 0.04 -0.08 -0.04 2.10 1.87 1aj0A1 GLN 142 H -0.11 0.35 0.00 -0.55 8.47 8.17 1aj0A1 GLN 142 HA -0.12 0.11 0.81 -0.75 4.36 4.40 1aj0A1 GLN 142 HB2 0.18 0.02 0.07 -0.04 2.15 2.39 1aj0A1 GLN 142 HB3 0.06 0.00 0.24 -0.04 2.02 2.28 1aj0A1 GLN 142 HG2 -0.20 -0.02 0.07 -0.04 2.40 2.21 1aj0A1 GLN 142 HG3 -0.07 -0.03 0.01 -0.04 2.39 2.26 1aj0A1 GLN 142 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 1aj0A1 GLN 142 HE22 -0.26 -0.01 0.03 -0.04 7.69 7.42 1aj0A1 GLY 143 H -0.06 0.17 0.06 -0.55 8.43 8.06 1aj0A1 GLY 143 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 1aj0A1 GLY 143 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1aj0A1 ASN 144 H 0.01 0.15 0.11 -0.55 8.53 8.26 1aj0A1 ASN 144 HA 0.00 0.20 0.72 -0.75 4.76 4.92 1aj0A1 ASN 144 HB2 0.00 0.03 -0.02 -0.04 2.88 2.84 1aj0A1 ASN 144 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 1aj0A1 ASN 144 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1aj0A1 ASN 144 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1aj0A1 PRO 145 HA 0.25 0.12 0.34 -0.51 4.44 4.64 1aj0A1 PRO 145 HB2 0.16 0.09 -0.06 -0.04 2.28 2.43 1aj0A1 PRO 145 HB3 0.12 0.07 0.01 -0.04 2.02 2.17 1aj0A1 PRO 145 HG2 0.03 -0.03 0.02 -0.04 2.03 2.02 1aj0A1 PRO 145 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 1aj0A1 PRO 145 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1aj0A1 PRO 145 HD3 -0.02 0.28 0.05 -0.04 3.65 3.92 1aj0A1 LYS 146 H 0.05 0.08 -0.27 -0.55 8.42 7.73 1aj0A1 LYS 146 HA 0.05 0.19 0.19 -0.75 4.32 3.99 1aj0A1 LYS 146 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 1aj0A1 LYS 146 HB3 0.03 -0.03 0.15 -0.04 1.79 1.91 1aj0A1 LYS 146 HG2 0.05 0.10 -0.14 -0.04 1.46 1.43 1aj0A1 LYS 146 HG3 0.06 -0.12 -0.13 -0.04 1.46 1.22 1aj0A1 LYS 146 HD2 0.02 -0.11 -0.08 -0.04 1.69 1.49 1aj0A1 LYS 146 HD3 0.02 0.23 -0.13 -0.04 1.68 1.76 1aj0A1 LYS 146 HE2 0.03 0.12 -0.08 -0.04 2.99 3.02 1aj0A1 LYS 146 HE3 0.03 -0.08 -0.04 -0.04 2.99 2.87 1aj0A1 THR 147 H 0.04 0.54 -0.57 -0.55 8.28 7.74 1aj0A1 THR 147 HA 0.02 0.12 0.87 -0.75 4.39 4.64 1aj0A1 THR 147 HB 0.02 -0.17 0.03 -0.04 4.32 4.16 1aj0A1 THR 147 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1aj0A1 MET 148 H 0.01 0.19 0.15 -0.55 8.47 8.27 1aj0A1 MET 148 HA 0.01 0.16 0.58 -0.75 4.52 4.51 1aj0A1 MET 148 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1aj0A1 MET 148 HB3 0.01 0.03 0.13 -0.04 2.03 2.16 1aj0A1 MET 148 HG2 0.01 0.04 -0.21 -0.04 2.63 2.42 1aj0A1 MET 148 HG3 0.01 -0.07 -0.06 -0.04 2.56 2.41 1aj0A1 MET 148 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1aj0A1 GLN 149 H 0.01 -0.13 -0.71 -0.55 8.47 7.10 1aj0A1 GLN 149 HA 0.01 0.06 0.48 -0.75 4.36 4.16 1aj0A1 GLN 149 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 1aj0A1 GLN 149 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1aj0A1 GLN 149 HG2 0.01 0.24 -0.05 -0.04 2.40 2.56 1aj0A1 GLN 149 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 1aj0A1 GLN 149 HE21 0.00 -0.12 -0.06 -0.04 6.97 6.76 1aj0A1 GLN 149 HE22 0.01 0.88 -0.05 -0.04 7.69 8.50 1aj0A1 GLU 150 H 0.01 0.07 0.10 -0.55 8.60 8.24 1aj0A1 GLU 150 HA 0.02 0.13 0.59 -0.75 4.29 4.28 1aj0A1 GLU 150 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 1aj0A1 GLU 150 HB3 0.03 0.09 0.03 -0.04 1.99 2.09 1aj0A1 GLU 150 HG2 0.01 -0.01 0.00 -0.04 2.34 2.31 1aj0A1 GLU 150 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 1aj0A1 ALA 151 H 0.05 0.04 0.09 -0.55 8.40 8.04 1aj0A1 ALA 151 HA 0.07 0.09 0.34 -0.75 4.34 4.09 1aj0A1 ALA 151 HB3 0.15 -0.01 -0.14 -0.04 1.41 1.37 1aj0A1 PRO 152 HA -0.07 0.05 0.37 -0.51 4.44 4.28 1aj0A1 PRO 152 HB2 -0.59 0.15 0.05 -0.04 2.28 1.84 1aj0A1 PRO 152 HB3 -0.21 -0.01 0.15 -0.04 2.02 1.91 1aj0A1 PRO 152 HG2 -0.10 0.09 0.12 -0.04 2.03 2.09 1aj0A1 PRO 152 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 1aj0A1 PRO 152 HD2 0.13 0.28 -0.02 -0.04 3.68 4.04 1aj0A1 PRO 152 HD3 0.05 0.11 0.18 -0.04 3.65 3.95 1aj0A1 LYS 153 H -0.15 0.16 0.21 -0.55 8.42 8.08 1aj0A1 LYS 153 HA 0.13 0.10 0.64 -0.75 4.32 4.43 1aj0A1 LYS 153 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 1aj0A1 LYS 153 HB3 0.03 0.03 0.02 -0.04 1.79 1.84 1aj0A1 LYS 153 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1aj0A1 LYS 153 HG3 0.03 0.04 -0.11 -0.04 1.46 1.38 1aj0A1 LYS 153 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1aj0A1 LYS 153 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1aj0A1 LYS 153 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1aj0A1 LYS 153 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1aj0A1 TYR 154 H 0.19 0.29 0.11 -0.55 8.29 8.34 1aj0A1 TYR 154 HA -0.04 0.22 0.67 -0.75 4.56 4.66 1aj0A1 TYR 154 HB2 -0.16 -0.07 -0.12 -0.04 3.06 2.67 1aj0A1 TYR 154 HB3 -0.08 -0.12 -0.31 -0.04 2.98 2.43 1aj0A1 TYR 154 HD2 -0.48 -0.07 -0.15 -0.04 7.15 6.41 1aj0A1 TYR 154 HE2 -0.14 0.08 -0.02 -0.04 6.85 6.73 1aj0A1 ASP 155 H 0.11 0.19 0.05 -0.55 8.40 8.19 1aj0A1 ASP 155 HA 0.07 0.13 0.48 -0.75 4.63 4.55 1aj0A1 ASP 155 HB2 0.05 0.02 0.11 -0.04 2.71 2.85 1aj0A1 ASP 155 HB3 0.06 -0.00 0.06 -0.04 2.70 2.78 1aj0A1 ASP 156 H 0.12 0.11 -0.16 -0.55 8.40 7.92 1aj0A1 ASP 156 HA 0.08 0.15 0.47 -0.75 4.63 4.57 1aj0A1 ASP 156 HB2 0.06 0.22 -0.09 -0.04 2.71 2.86 1aj0A1 ASP 156 HB3 0.07 -0.05 0.06 -0.04 2.70 2.74 1aj0A1 VAL 157 H -0.00 0.25 0.03 -0.55 8.24 7.97 1aj0A1 VAL 157 HA -0.53 0.10 0.44 -0.75 4.13 3.39 1aj0A1 VAL 157 HB -0.52 -0.01 0.08 -0.04 2.12 1.62 1aj0A1 VAL 157 HG13 0.00 0.02 0.00 -0.04 0.97 0.96 1aj0A1 VAL 157 HG23 -1.01 0.03 -0.04 -0.04 0.95 -0.12 1aj0A1 PHE 158 H 0.11 0.11 -0.13 -0.55 8.34 7.88 1aj0A1 PHE 158 HA -0.01 0.15 0.41 -0.75 4.62 4.42 1aj0A1 PHE 158 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 1aj0A1 PHE 158 HB3 -0.05 -0.02 0.02 -0.04 3.06 2.96 1aj0A1 PHE 158 HD2 -0.11 -0.01 -0.22 -0.04 7.28 6.90 1aj0A1 PHE 158 HE2 -0.64 0.11 -0.07 -0.04 7.38 6.73 1aj0A1 PHE 158 HZ -0.51 0.08 -0.16 -0.04 7.32 6.69 1aj0A1 ALA 159 H 0.13 0.07 -0.28 -0.55 8.40 7.78 1aj0A1 ALA 159 HA 0.12 0.12 0.43 -0.75 4.34 4.26 1aj0A1 ALA 159 HB3 0.08 0.03 0.05 -0.04 1.41 1.54 1aj0A1 GLU 160 H -0.02 0.32 -0.21 -0.55 8.60 8.14 1aj0A1 GLU 160 HA 0.02 0.06 0.46 -0.75 4.29 4.08 1aj0A1 GLU 160 HB2 0.11 -0.08 0.11 -0.04 2.09 2.19 1aj0A1 GLU 160 HB3 -0.05 0.08 0.13 -0.04 1.99 2.11 1aj0A1 GLU 160 HG2 0.29 -0.02 0.00 -0.04 2.34 2.57 1aj0A1 GLU 160 HG3 0.03 0.06 -0.18 -0.04 2.34 2.21 1aj0A1 VAL 161 H -0.29 0.44 -0.16 -0.55 8.24 7.67 1aj0A1 VAL 161 HA -0.63 0.04 0.46 -0.75 4.13 3.24 1aj0A1 VAL 161 HB -0.30 0.04 0.16 -0.04 2.12 1.97 1aj0A1 VAL 161 HG13 -0.75 -0.00 -0.07 -0.04 0.97 0.11 1aj0A1 VAL 161 HG23 -0.80 0.05 0.02 -0.04 0.95 0.18 1aj0A1 ASN 162 H -0.16 0.46 -0.16 -0.55 8.53 8.12 1aj0A1 ASN 162 HA 0.47 0.05 0.40 -0.75 4.76 4.92 1aj0A1 ASN 162 HB2 -0.17 0.09 0.14 -0.04 2.88 2.90 1aj0A1 ASN 162 HB3 0.06 0.05 0.19 -0.04 2.79 3.05 1aj0A1 ASN 162 HD21 0.09 0.02 -0.06 -0.04 7.03 7.04 1aj0A1 ASN 162 HD22 0.12 -0.00 -0.10 -0.04 7.74 7.72 1aj0A1 ARG 163 H 0.05 0.59 -0.09 -0.55 8.46 8.45 1aj0A1 ARG 163 HA 0.13 0.00 0.35 -0.75 4.34 4.07 1aj0A1 ARG 163 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 1aj0A1 ARG 163 HB3 0.07 0.08 0.15 -0.04 1.80 2.05 1aj0A1 ARG 163 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 1aj0A1 ARG 163 HG3 0.07 0.16 0.08 -0.04 1.67 1.93 1aj0A1 ARG 163 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.10 1aj0A1 ARG 163 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 1aj0A1 TYR 164 H 0.07 0.48 -0.28 -0.55 8.29 8.02 1aj0A1 TYR 164 HA 0.00 -0.02 0.44 -0.75 4.56 4.23 1aj0A1 TYR 164 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 1aj0A1 TYR 164 HB3 -0.28 0.13 0.15 -0.04 2.98 2.94 1aj0A1 TYR 164 HD2 -0.13 0.01 -0.13 -0.04 7.15 6.86 1aj0A1 TYR 164 HE2 -0.02 0.00 -0.16 -0.04 6.85 6.63 1aj0A1 PHE 165 H 0.00 0.59 -0.12 -0.55 8.34 8.26 1aj0A1 PHE 165 HA -0.16 -0.00 0.47 -0.75 4.62 4.18 1aj0A1 PHE 165 HB2 -0.09 0.15 0.17 -0.04 3.15 3.34 1aj0A1 PHE 165 HB3 -0.73 -0.02 -0.03 -0.04 3.06 2.24 1aj0A1 PHE 165 HD2 -0.07 -0.02 -0.06 -0.04 7.28 7.09 1aj0A1 PHE 165 HE2 -0.60 0.01 -0.12 -0.04 7.38 6.62 1aj0A1 PHE 165 HZ -0.38 -0.15 -0.51 -0.04 7.32 6.24 1aj0A1 ILE 166 H 0.26 0.52 -0.08 -0.55 8.25 8.39 1aj0A1 ILE 166 HA 0.21 0.04 0.42 -0.75 4.18 4.10 1aj0A1 ILE 166 HB 0.14 0.11 0.15 -0.04 1.89 2.26 1aj0A1 ILE 166 HG12 0.37 0.00 0.01 -0.04 1.49 1.83 1aj0A1 ILE 166 HG13 0.50 0.12 0.02 -0.04 1.21 1.82 1aj0A1 ILE 166 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.90 1aj0A1 ILE 166 HD13 0.15 -0.03 -0.05 -0.04 0.88 0.91 1aj0A1 GLU 167 H 0.01 0.50 -0.15 -0.55 8.60 8.41 1aj0A1 GLU 167 HA -0.02 -0.01 0.42 -0.75 4.29 3.92 1aj0A1 GLU 167 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 1aj0A1 GLU 167 HB3 -0.13 0.14 0.22 -0.04 1.99 2.18 1aj0A1 GLU 167 HG2 -0.13 0.02 -0.25 -0.04 2.34 1.93 1aj0A1 GLU 167 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.23 1aj0A1 GLN 168 H -0.21 0.59 -0.11 -0.55 8.47 8.20 1aj0A1 GLN 168 HA -0.16 0.01 0.48 -0.75 4.36 3.93 1aj0A1 GLN 168 HB2 -0.19 0.07 0.12 -0.04 2.15 2.11 1aj0A1 GLN 168 HB3 -0.16 -0.03 0.03 -0.04 2.02 1.82 1aj0A1 GLN 168 HG2 -0.99 0.23 0.10 -0.04 2.40 1.70 1aj0A1 GLN 168 HG3 -0.89 -0.04 -0.03 -0.04 2.39 1.39 1aj0A1 GLN 168 HE21 -0.16 -0.03 -0.03 -0.04 6.97 6.71 1aj0A1 GLN 168 HE22 -0.45 -0.00 -0.03 -0.04 7.69 7.17 1aj0A1 ILE 169 H -0.07 0.65 -0.06 -0.55 8.25 8.22 1aj0A1 ILE 169 HA -0.07 0.05 0.48 -0.75 4.18 3.88 1aj0A1 ILE 169 HB -0.01 0.13 0.17 -0.04 1.89 2.13 1aj0A1 ILE 169 HG12 -0.15 -0.00 0.03 -0.04 1.49 1.33 1aj0A1 ILE 169 HG13 -0.17 0.02 0.07 -0.04 1.21 1.09 1aj0A1 ILE 169 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 1aj0A1 ILE 169 HD13 -0.25 -0.01 -0.09 -0.04 0.88 0.48 1aj0A1 ALA 170 H -0.02 0.43 -0.26 -0.55 8.40 8.00 1aj0A1 ALA 170 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1aj0A1 ALA 170 HB3 -0.00 0.06 0.12 -0.04 1.41 1.54 1aj0A1 ARG 171 H -0.05 0.48 -0.08 -0.55 8.46 8.26 1aj0A1 ARG 171 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 1aj0A1 ARG 171 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 1aj0A1 ARG 171 HB3 -0.07 0.16 0.23 -0.04 1.80 2.07 1aj0A1 ARG 171 HG2 -0.04 0.04 -0.11 -0.04 1.67 1.51 1aj0A1 ARG 171 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.55 1aj0A1 ARG 171 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 1aj0A1 ARG 171 HD3 -0.07 0.04 0.02 -0.04 3.22 3.17 1aj0A1 CYS 172 H -0.04 0.44 -0.36 -0.55 8.50 7.99 1aj0A1 CYS 172 HA -0.03 -0.03 0.38 -0.75 4.58 4.15 1aj0A1 CYS 172 HB2 -0.04 0.13 0.16 -0.04 2.97 3.18 1aj0A1 CYS 172 HB3 -0.03 0.05 -0.04 -0.04 2.97 2.90 1aj0A1 GLU 173 H -0.02 0.46 -0.07 -0.55 8.60 8.42 1aj0A1 GLU 173 HA -0.01 0.10 0.36 -0.75 4.29 3.98 1aj0A1 GLU 173 HB2 -0.01 0.07 0.20 -0.04 2.09 2.31 1aj0A1 GLU 173 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 1aj0A1 GLU 173 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.32 1aj0A1 GLU 173 HG3 -0.01 0.28 0.14 -0.04 2.34 2.71 1aj0A1 GLN 174 H -0.01 0.61 -0.11 -0.55 8.47 8.41 1aj0A1 GLN 174 HA -0.01 -0.01 0.34 -0.75 4.36 3.93 1aj0A1 GLN 174 HB2 -0.01 0.14 0.14 -0.04 2.15 2.38 1aj0A1 GLN 174 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 1aj0A1 GLN 174 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.35 1aj0A1 GLN 174 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1aj0A1 GLN 174 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.82 1aj0A1 GLN 174 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1aj0A1 ALA 175 H -0.02 0.26 -0.65 -0.55 8.40 7.45 1aj0A1 ALA 175 HA -0.01 0.07 0.62 -0.75 4.34 4.26 1aj0A1 ALA 175 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1aj0A1 GLY 176 H -0.01 0.59 -0.26 -0.55 8.43 8.20 1aj0A1 GLY 176 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1aj0A1 GLY 176 HA3 -0.01 0.11 0.74 -0.51 4.01 4.34 1aj0A1 ILE 177 H -0.01 0.54 -0.03 -0.55 8.25 8.19 1aj0A1 ILE 177 HA -0.01 0.10 0.63 -0.75 4.18 4.15 1aj0A1 ILE 177 HB -0.02 -0.06 -0.00 -0.04 1.89 1.76 1aj0A1 ILE 177 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.37 1aj0A1 ILE 177 HG13 -0.02 0.00 -0.13 -0.04 1.21 1.03 1aj0A1 ILE 177 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 1aj0A1 ILE 177 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1aj0A1 ALA 178 H -0.00 0.23 0.17 -0.55 8.40 8.25 1aj0A1 ALA 178 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1aj0A1 ALA 178 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1aj0A1 LYS 179 H -0.00 0.14 0.20 -0.55 8.42 8.20 1aj0A1 LYS 179 HA -0.03 0.09 0.39 -0.75 4.32 4.01 1aj0A1 LYS 179 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 1aj0A1 LYS 179 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 1aj0A1 LYS 179 HG2 -0.00 0.08 -0.15 -0.04 1.46 1.35 1aj0A1 LYS 179 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 1aj0A1 LYS 179 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 1aj0A1 LYS 179 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1aj0A1 LYS 179 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1aj0A1 LYS 179 HE3 0.11 -0.09 0.01 -0.04 2.99 2.98 1aj0A1 GLU 180 H 0.00 -0.02 -0.38 -0.55 8.60 7.66 1aj0A1 GLU 180 HA -0.01 0.16 0.37 -0.75 4.29 4.05 1aj0A1 GLU 180 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1aj0A1 GLU 180 HB3 0.02 0.06 0.18 -0.04 1.99 2.21 1aj0A1 GLU 180 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1aj0A1 GLU 180 HG3 0.01 0.10 0.03 -0.04 2.34 2.44 1aj0A1 LYS 181 H -0.01 0.76 -0.49 -0.55 8.42 8.12 1aj0A1 LYS 181 HA 0.01 0.18 0.88 -0.75 4.32 4.63 1aj0A1 LYS 181 HB2 -0.00 0.10 0.00 -0.04 1.87 1.93 1aj0A1 LYS 181 HB3 0.00 -0.08 0.11 -0.04 1.79 1.77 1aj0A1 LYS 181 HG2 0.04 0.07 -0.02 -0.04 1.46 1.50 1aj0A1 LYS 181 HG3 0.03 -0.12 -0.11 -0.04 1.46 1.21 1aj0A1 LYS 181 HD2 0.00 -0.12 -0.02 -0.04 1.69 1.51 1aj0A1 LYS 181 HD3 0.01 0.15 -0.23 -0.04 1.68 1.57 1aj0A1 LYS 181 HE2 0.02 0.15 0.06 -0.04 2.99 3.19 1aj0A1 LYS 181 HE3 0.02 -0.10 0.04 -0.04 2.99 2.91 1aj0A1 LEU 182 H -0.05 0.53 0.00 -0.55 8.37 8.30 1aj0A1 LEU 182 HA -0.06 0.25 0.98 -0.75 4.35 4.77 1aj0A1 LEU 182 HB2 -0.11 0.06 0.08 -0.04 1.64 1.63 1aj0A1 LEU 182 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.49 1aj0A1 LEU 182 HG -0.05 0.03 -0.04 -0.04 1.64 1.54 1aj0A1 LEU 182 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1aj0A1 LEU 182 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.65 1aj0A1 LEU 183 H -0.10 0.49 0.41 -0.55 8.37 8.63 1aj0A1 LEU 183 HA -0.13 0.28 0.73 -0.75 4.35 4.49 1aj0A1 LEU 183 HB2 -0.06 -0.17 -0.06 -0.04 1.64 1.30 1aj0A1 LEU 183 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.40 1aj0A1 LEU 183 HG -0.07 0.15 -0.24 -0.04 1.64 1.44 1aj0A1 LEU 183 HD13 -0.02 -0.02 -0.38 -0.04 0.93 0.47 1aj0A1 LEU 183 HD23 -0.03 -0.03 -0.23 -0.04 0.89 0.55 1aj0A1 LEU 184 H -0.22 0.71 0.30 -0.55 8.37 8.62 1aj0A1 LEU 184 HA -0.43 0.21 0.95 -0.75 4.35 4.33 1aj0A1 LEU 184 HB2 -0.56 0.06 0.07 -0.04 1.64 1.17 1aj0A1 LEU 184 HB3 -1.58 -0.07 0.01 -0.04 1.64 -0.04 1aj0A1 LEU 184 HG -0.48 0.07 -0.19 -0.04 1.64 1.01 1aj0A1 LEU 184 HD13 -1.12 0.00 -0.05 -0.04 0.93 -0.28 1aj0A1 LEU 184 HD23 -0.81 0.01 -0.08 -0.04 0.89 -0.03 1aj0A1 ASP 185 H -0.09 0.47 0.30 -0.55 8.40 8.53 1aj0A1 ASP 185 HA -0.06 0.36 0.94 -0.75 4.63 5.12 1aj0A1 ASP 185 HB2 -0.03 0.01 -0.27 -0.04 2.71 2.38 1aj0A1 ASP 185 HB3 -0.01 -0.00 0.00 -0.04 2.70 2.65 1aj0A1 PRO 186 HA -0.20 0.10 0.43 -0.51 4.44 4.25 1aj0A1 PRO 186 HB2 -0.60 -0.03 -0.09 -0.04 2.28 1.52 1aj0A1 PRO 186 HB3 -0.46 0.06 0.06 -0.04 2.02 1.65 1aj0A1 PRO 186 HG2 -0.54 -0.09 0.01 -0.04 2.03 1.37 1aj0A1 PRO 186 HG3 -0.16 0.13 0.02 -0.04 2.03 1.97 1aj0A1 PRO 186 HD2 -0.04 0.21 0.31 -0.04 3.68 4.12 1aj0A1 PRO 186 HD3 -0.16 0.24 0.14 -0.04 3.65 3.82 1aj0A1 GLY 187 H -0.10 0.03 -0.34 -0.55 8.43 7.46 1aj0A1 GLY 187 HA2 0.11 -0.03 0.24 -0.51 4.01 3.83 1aj0A1 GLY 187 HA3 0.01 0.40 0.32 -0.51 4.01 4.23 1aj0A1 PHE 188 H 0.08 0.00 0.05 -0.55 8.34 7.93 1aj0A1 PHE 188 HA 0.03 0.02 0.35 -0.75 4.62 4.26 1aj0A1 PHE 188 HB2 0.02 0.19 0.12 -0.04 3.15 3.44 1aj0A1 PHE 188 HB3 -0.04 -0.07 0.01 -0.04 3.06 2.91 1aj0A1 PHE 188 HD2 -0.02 -0.12 0.01 -0.04 7.28 7.12 1aj0A1 PHE 188 HE2 0.02 0.07 -0.02 -0.04 7.38 7.40 1aj0A1 PHE 188 HZ 0.07 0.11 -0.20 -0.04 7.32 7.26 1aj0A1 GLY 189 H 0.11 0.10 0.14 -0.55 8.43 8.23 1aj0A1 GLY 189 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 1aj0A1 GLY 189 HA3 -0.17 0.07 0.60 -0.51 4.01 3.99 1aj0A1 PHE 190 H 0.16 0.55 -0.30 -0.55 8.34 8.19 1aj0A1 PHE 190 HA 0.01 0.19 0.94 -0.75 4.62 5.00 1aj0A1 PHE 190 HB2 -0.06 0.25 0.19 -0.04 3.15 3.49 1aj0A1 PHE 190 HB3 -0.06 -0.06 -0.02 -0.04 3.06 2.88 1aj0A1 PHE 190 HD2 -0.01 -0.00 -0.17 -0.04 7.28 7.06 1aj0A1 PHE 190 HE2 0.02 0.01 -0.05 -0.04 7.38 7.31 1aj0A1 PHE 190 HZ 0.02 -0.09 -0.08 -0.04 7.32 7.12 1aj0A1 GLY 191 H 0.09 0.25 0.15 -0.55 8.43 8.37 1aj0A1 GLY 191 HA2 0.10 0.04 0.33 -0.51 4.01 3.96 1aj0A1 GLY 191 HA3 0.12 0.11 0.60 -0.51 4.01 4.33 1aj0A1 LYS 192 H 0.12 0.20 -0.23 -0.55 8.42 7.96 1aj0A1 LYS 192 HA 0.37 0.14 0.72 -0.75 4.32 4.80 1aj0A1 LYS 192 HB2 0.10 -0.16 -0.13 -0.04 1.87 1.64 1aj0A1 LYS 192 HB3 0.16 -0.05 -0.15 -0.04 1.79 1.70 1aj0A1 LYS 192 HG2 -0.08 -0.06 -0.15 -0.04 1.46 1.13 1aj0A1 LYS 192 HG3 0.11 0.19 -0.77 -0.04 1.46 0.95 1aj0A1 LYS 192 HD2 0.02 -0.07 -0.10 -0.04 1.69 1.49 1aj0A1 LYS 192 HD3 -0.08 -0.11 -0.20 -0.04 1.68 1.25 1aj0A1 LYS 192 HE2 -0.18 0.07 -0.06 -0.04 2.99 2.78 1aj0A1 LYS 192 HE3 -0.12 -0.12 -0.11 -0.04 2.99 2.60 1aj0A1 ASN 193 H 0.54 0.12 0.07 -0.55 8.53 8.73 1aj0A1 ASN 193 HA 0.06 0.21 0.62 -0.75 4.76 4.90 1aj0A1 ASN 193 HB2 -0.01 0.00 0.19 -0.04 2.88 3.02 1aj0A1 ASN 193 HB3 0.06 0.14 0.08 -0.04 2.79 3.03 1aj0A1 ASN 193 HD21 -0.38 0.01 0.02 -0.04 7.03 6.64 1aj0A1 ASN 193 HD22 -0.07 0.14 0.03 -0.04 7.74 7.81 1aj0A1 LEU 194 H 0.02 0.23 0.14 -0.55 8.37 8.22 1aj0A1 LEU 194 HA 0.11 0.06 0.44 -0.75 4.35 4.20 1aj0A1 LEU 194 HB2 0.06 0.05 0.14 -0.04 1.64 1.84 1aj0A1 LEU 194 HB3 0.05 -0.03 0.15 -0.04 1.64 1.76 1aj0A1 LEU 194 HG 0.15 0.02 -0.09 -0.04 1.64 1.67 1aj0A1 LEU 194 HD13 0.25 -0.01 0.08 -0.04 0.93 1.21 1aj0A1 LEU 194 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 1aj0A1 SER 195 H -0.03 0.12 -0.08 -0.55 8.46 7.92 1aj0A1 SER 195 HA 0.10 0.13 0.37 -0.75 4.49 4.33 1aj0A1 SER 195 HB2 -0.18 -0.02 -0.01 -0.04 3.95 3.69 1aj0A1 SER 195 HB3 -0.01 0.09 0.02 -0.04 3.93 3.99 1aj0A1 HIS 196 H -0.19 0.06 -0.29 -0.55 8.41 7.45 1aj0A1 HIS 196 HA 0.03 0.05 0.41 -0.75 4.63 4.36 1aj0A1 HIS 196 HB2 0.03 0.05 -0.00 -0.04 3.26 3.30 1aj0A1 HIS 196 HB3 -0.11 0.06 -0.03 -0.04 3.20 3.08 1aj0A1 HIS 196 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1aj0A1 HIS 196 HE1 0.21 0.38 -0.02 -0.04 7.75 8.28 1aj0A1 ASN 197 H 0.12 0.46 -0.27 -0.55 8.53 8.30 1aj0A1 ASN 197 HA 0.18 0.05 0.44 -0.75 4.76 4.67 1aj0A1 ASN 197 HB2 -0.05 0.13 0.15 -0.04 2.88 3.07 1aj0A1 ASN 197 HB3 -0.05 -0.04 0.00 -0.04 2.79 2.66 1aj0A1 ASN 197 HD21 0.06 0.09 -0.10 -0.04 7.03 7.04 1aj0A1 ASN 197 HD22 0.05 -0.02 -0.22 -0.04 7.74 7.50 1aj0A1 TYR 198 H 0.17 0.52 -0.07 -0.55 8.29 8.35 1aj0A1 TYR 198 HA 0.09 0.03 0.42 -0.75 4.56 4.35 1aj0A1 TYR 198 HB2 0.04 0.06 0.09 -0.04 3.06 3.21 1aj0A1 TYR 198 HB3 0.04 0.02 0.04 -0.04 2.98 3.04 1aj0A1 TYR 198 HD2 0.02 0.08 0.02 -0.04 7.15 7.23 1aj0A1 TYR 198 HE2 -0.01 0.06 0.03 -0.04 6.85 6.89 1aj0A1 SER 199 H 0.17 0.35 -0.39 -0.55 8.46 8.04 1aj0A1 SER 199 HA 0.12 0.09 0.56 -0.75 4.49 4.51 1aj0A1 SER 199 HB2 0.13 0.03 0.09 -0.04 3.95 4.16 1aj0A1 SER 199 HB3 0.10 -0.06 -0.01 -0.04 3.93 3.92 1aj0A1 LEU 200 H 0.18 0.46 -0.17 -0.55 8.37 8.29 1aj0A1 LEU 200 HA 0.32 0.03 0.47 -0.75 4.35 4.42 1aj0A1 LEU 200 HB2 0.11 0.16 0.18 -0.04 1.64 2.05 1aj0A1 LEU 200 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 1aj0A1 LEU 200 HG -0.03 0.02 -0.03 -0.04 1.64 1.55 1aj0A1 LEU 200 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 1aj0A1 LEU 200 HD23 -0.22 0.01 -0.12 -0.04 0.89 0.53 1aj0A1 LEU 201 H 0.31 0.39 -0.15 -0.55 8.37 8.37 1aj0A1 LEU 201 HA 0.30 0.06 0.42 -0.75 4.35 4.37 1aj0A1 LEU 201 HB2 -0.05 -0.04 0.04 -0.04 1.64 1.55 1aj0A1 LEU 201 HB3 0.09 0.02 0.08 -0.04 1.64 1.79 1aj0A1 LEU 201 HG 0.07 0.07 -0.19 -0.04 1.64 1.54 1aj0A1 LEU 201 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 1aj0A1 LEU 201 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 1aj0A1 ALA 202 H 0.17 0.42 -0.25 -0.55 8.40 8.19 1aj0A1 ALA 202 HA 0.10 0.04 0.38 -0.75 4.34 4.10 1aj0A1 ALA 202 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 1aj0A1 ARG 203 H 0.13 0.33 -0.43 -0.55 8.46 7.94 1aj0A1 ARG 203 HA -0.01 0.12 0.75 -0.75 4.34 4.46 1aj0A1 ARG 203 HB2 0.00 0.11 0.09 -0.04 1.90 2.05 1aj0A1 ARG 203 HB3 -0.40 -0.08 0.16 -0.04 1.80 1.43 1aj0A1 ARG 203 HG2 -0.14 0.03 -0.08 -0.04 1.67 1.43 1aj0A1 ARG 203 HG3 -0.04 0.00 -0.09 -0.04 1.67 1.50 1aj0A1 ARG 203 HD2 -0.17 -0.03 -0.01 -0.04 3.22 2.97 1aj0A1 ARG 203 HD3 -0.24 -0.04 -0.00 -0.04 3.22 2.89 1aj0A1 LEU 204 H 0.19 0.42 -0.34 -0.55 8.37 8.10 1aj0A1 LEU 204 HA 0.48 0.01 0.38 -0.75 4.35 4.45 1aj0A1 LEU 204 HB2 0.28 0.02 0.15 -0.04 1.64 2.04 1aj0A1 LEU 204 HB3 0.19 0.09 0.05 -0.04 1.64 1.92 1aj0A1 LEU 204 HG 0.19 0.06 -0.15 -0.04 1.64 1.71 1aj0A1 LEU 204 HD13 0.35 -0.04 -0.02 -0.04 0.93 1.18 1aj0A1 LEU 204 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1aj0A1 ALA 205 H 0.14 0.14 -0.19 -0.55 8.40 7.95 1aj0A1 ALA 205 HA 0.28 0.28 0.45 -0.75 4.34 4.59 1aj0A1 ALA 205 HB3 0.15 0.02 0.12 -0.04 1.41 1.66 1aj0A1 GLU 206 H 0.05 0.41 -0.38 -0.55 8.60 8.13 1aj0A1 GLU 206 HA 0.09 0.09 0.46 -0.75 4.29 4.18 1aj0A1 GLU 206 HB2 -0.11 0.11 0.07 -0.04 2.09 2.12 1aj0A1 GLU 206 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 1aj0A1 GLU 206 HG2 -0.07 -0.00 0.01 -0.04 2.34 2.23 1aj0A1 GLU 206 HG3 -0.13 0.03 0.08 -0.04 2.34 2.28 1aj0A1 PHE 207 H 0.19 0.60 -0.28 -0.55 8.34 8.30 1aj0A1 PHE 207 HA 0.36 0.02 0.51 -0.75 4.62 4.75 1aj0A1 PHE 207 HB2 0.05 0.24 0.10 -0.04 3.15 3.49 1aj0A1 PHE 207 HB3 0.13 -0.04 0.12 -0.04 3.06 3.23 1aj0A1 PHE 207 HD2 0.32 0.07 0.04 -0.04 7.28 7.67 1aj0A1 PHE 207 HE2 -0.12 -0.03 -0.08 -0.04 7.38 7.11 1aj0A1 PHE 207 HZ -0.47 -0.10 -0.01 -0.04 7.32 6.70 1aj0A1 HIS 208 H 0.18 0.39 -0.45 -0.55 8.41 7.99 1aj0A1 HIS 208 HA 0.17 0.13 0.52 -0.75 4.63 4.69 1aj0A1 HIS 208 HB2 0.11 0.10 0.05 -0.04 3.26 3.49 1aj0A1 HIS 208 HB3 0.10 -0.03 0.07 -0.04 3.20 3.30 1aj0A1 HIS 208 HD2 0.10 0.09 0.19 -0.04 6.97 7.30 1aj0A1 HIS 208 HE1 -0.12 0.22 -0.01 -0.04 7.75 7.79 1aj0A1 HIS 209 H 0.26 0.29 -0.34 -0.55 8.41 8.08 1aj0A1 HIS 209 HA 0.04 0.08 0.42 -0.75 4.63 4.41 1aj0A1 HIS 209 HB2 -0.07 -0.03 0.11 -0.04 3.26 3.23 1aj0A1 HIS 209 HB3 -0.02 0.05 0.13 -0.04 3.20 3.32 1aj0A1 HIS 209 HD2 -0.02 0.31 0.17 -0.04 6.97 7.38 1aj0A1 HIS 209 HE1 -0.69 -0.05 -0.07 -0.04 7.75 6.90 1aj0A1 PHE 210 H -0.14 0.24 -0.50 -0.55 8.34 7.39 1aj0A1 PHE 210 HA -0.20 0.06 0.35 -0.75 4.62 4.08 1aj0A1 PHE 210 HB2 -0.17 0.11 0.02 -0.04 3.15 3.06 1aj0A1 PHE 210 HB3 -0.15 0.01 -0.03 -0.04 3.06 2.85 1aj0A1 PHE 210 HD2 -0.09 0.16 0.02 -0.04 7.28 7.34 1aj0A1 PHE 210 HE2 0.32 -0.06 -0.04 -0.04 7.38 7.56 1aj0A1 PHE 210 HZ 0.31 0.04 0.05 -0.04 7.32 7.68 1aj0A1 ASN 211 H 0.13 0.33 -0.29 -0.55 8.53 8.14 1aj0A1 ASN 211 HA 0.11 0.07 0.28 -0.75 4.76 4.48 1aj0A1 ASN 211 HB2 0.06 0.00 -0.20 -0.04 2.88 2.70 1aj0A1 ASN 211 HB3 0.05 0.08 0.13 -0.04 2.79 3.01 1aj0A1 ASN 211 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1aj0A1 ASN 211 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 1aj0A1 LEU 212 H 0.09 0.07 -0.10 -0.55 8.37 7.89 1aj0A1 LEU 212 HA -0.05 0.22 0.73 -0.75 4.35 4.49 1aj0A1 LEU 212 HB2 -0.11 -0.15 -0.11 -0.04 1.64 1.23 1aj0A1 LEU 212 HB3 -0.13 0.13 -0.02 -0.04 1.64 1.58 1aj0A1 LEU 212 HG -0.00 0.14 -0.38 -0.04 1.64 1.35 1aj0A1 LEU 212 HD13 -0.17 -0.06 -0.10 -0.04 0.93 0.55 1aj0A1 LEU 212 HD23 -0.05 0.05 -0.00 -0.04 0.89 0.85 1aj0A1 PRO 213 HA -0.46 0.10 0.52 -0.51 4.44 4.09 1aj0A1 PRO 213 HB2 -0.14 -0.10 -0.09 -0.04 2.28 1.91 1aj0A1 PRO 213 HB3 -0.42 0.07 0.04 -0.04 2.02 1.67 1aj0A1 PRO 213 HG2 -0.14 0.03 -0.01 -0.04 2.03 1.87 1aj0A1 PRO 213 HG3 -0.23 0.07 -0.01 -0.04 2.03 1.82 1aj0A1 PRO 213 HD2 -0.12 0.40 0.34 -0.04 3.68 4.26 1aj0A1 PRO 213 HD3 -0.12 0.17 0.21 -0.04 3.65 3.87 1aj0A1 LEU 214 H 0.67 0.18 0.27 -0.55 8.37 8.94 1aj0A1 LEU 214 HA -0.05 0.33 1.02 -0.75 4.35 4.90 1aj0A1 LEU 214 HB2 0.11 -0.13 0.18 -0.04 1.64 1.77 1aj0A1 LEU 214 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1aj0A1 LEU 214 HG 0.07 0.13 -0.06 -0.04 1.64 1.74 1aj0A1 LEU 214 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.51 1aj0A1 LEU 214 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 1aj0A1 LEU 215 H -0.03 0.77 0.34 -0.55 8.37 8.91 1aj0A1 LEU 215 HA 0.05 0.26 0.86 -0.75 4.35 4.76 1aj0A1 LEU 215 HB2 -0.00 0.03 -0.17 -0.04 1.64 1.46 1aj0A1 LEU 215 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.48 1aj0A1 LEU 215 HG 0.02 0.01 -0.15 -0.04 1.64 1.48 1aj0A1 LEU 215 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.65 1aj0A1 LEU 215 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.55 1aj0A1 VAL 216 H 0.07 0.54 0.33 -0.55 8.24 8.63 1aj0A1 VAL 216 HA 0.22 -0.03 0.68 -0.75 4.13 4.25 1aj0A1 VAL 216 HB 0.12 0.10 -0.14 -0.04 2.12 2.15 1aj0A1 VAL 216 HG13 0.06 -0.03 -0.11 -0.04 0.97 0.85 1aj0A1 VAL 216 HG23 0.36 0.04 -0.12 -0.04 0.95 1.18 1aj0A1 GLY 217 H 0.31 0.18 0.01 -0.55 8.43 8.39 1aj0A1 GLY 217 HA2 0.06 0.15 0.90 -0.51 4.01 4.61 1aj0A1 GLY 217 HA3 0.12 0.08 0.29 -0.51 4.01 3.99 1aj0A1 MET 218 H -0.00 0.19 0.14 -0.55 8.47 8.25 1aj0A1 MET 218 HA -0.03 0.18 0.72 -0.75 4.52 4.63 1aj0A1 MET 218 HB2 -0.16 0.07 -0.03 -0.04 2.15 1.98 1aj0A1 MET 218 HB3 -0.21 -0.03 0.05 -0.04 2.03 1.80 1aj0A1 MET 218 HG2 -0.65 0.01 -0.07 -0.04 2.63 1.88 1aj0A1 MET 218 HG3 -0.37 -0.13 -0.41 -0.04 2.56 1.62 1aj0A1 MET 218 HE3 -0.21 0.03 -0.20 -0.04 2.10 1.69 1aj0A1 SER 219 H 0.03 0.18 0.13 -0.55 8.46 8.25 1aj0A1 SER 219 HA 0.06 -0.07 0.41 -0.75 4.49 4.14 1aj0A1 SER 219 HB2 0.05 0.12 0.28 -0.04 3.95 4.36 1aj0A1 SER 219 HB3 0.07 0.12 0.18 -0.04 3.93 4.25 1aj0A1 ARG 220 H 0.04 0.09 0.21 -0.55 8.46 8.25 1aj0A1 ARG 220 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1aj0A1 ARG 220 HB2 -0.07 0.19 -0.03 -0.04 1.90 1.95 1aj0A1 ARG 220 HB3 -0.08 0.03 0.25 -0.04 1.80 1.96 1aj0A1 ARG 220 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 1aj0A1 ARG 220 HG3 0.03 -0.18 -0.14 -0.04 1.67 1.34 1aj0A1 ARG 220 HD2 -0.63 0.01 -0.06 -0.04 3.22 2.50 1aj0A1 ARG 220 HD3 -0.19 0.15 0.03 -0.04 3.22 3.17 1aj0A1 LYS 221 H 0.01 0.45 -0.40 -0.55 8.42 7.92 1aj0A1 LYS 221 HA -0.01 0.19 0.35 -0.75 4.32 4.10 1aj0A1 LYS 221 HB2 -0.02 0.07 -0.01 -0.04 1.87 1.87 1aj0A1 LYS 221 HB3 -0.03 -0.18 0.08 -0.04 1.79 1.61 1aj0A1 LYS 221 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.34 1aj0A1 LYS 221 HG3 0.04 0.13 -0.31 -0.04 1.46 1.27 1aj0A1 LYS 221 HD2 0.05 -0.00 -0.05 -0.04 1.69 1.64 1aj0A1 LYS 221 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 1aj0A1 LYS 221 HE2 -0.12 -0.01 -0.06 -0.04 2.99 2.76 1aj0A1 LYS 221 HE3 0.07 -0.08 -0.16 -0.04 2.99 2.78 1aj0A1 SER 222 H -0.03 0.26 0.17 -0.55 8.46 8.32 1aj0A1 SER 222 HA -0.00 0.08 0.44 -0.75 4.49 4.25 1aj0A1 SER 222 HB2 -0.03 0.10 0.21 -0.04 3.95 4.18 1aj0A1 SER 222 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1aj0A1 MET 223 H -0.01 0.14 -0.16 -0.55 8.47 7.88 1aj0A1 MET 223 HA 0.07 0.04 0.34 -0.75 4.52 4.21 1aj0A1 MET 223 HB2 -0.31 0.06 0.04 -0.04 2.15 1.89 1aj0A1 MET 223 HB3 -0.08 -0.01 0.06 -0.04 2.03 1.96 1aj0A1 MET 223 HG2 -0.07 -0.10 -0.10 -0.04 2.63 2.32 1aj0A1 MET 223 HG3 -0.14 0.07 -0.25 -0.04 2.56 2.21 1aj0A1 MET 223 HE3 -0.74 0.02 -0.12 -0.04 2.10 1.22 1aj0A1 ILE 224 H 0.02 0.35 -0.56 -0.55 8.25 7.50 1aj0A1 ILE 224 HA 0.11 0.16 0.70 -0.75 4.18 4.40 1aj0A1 ILE 224 HB 0.01 0.18 0.01 -0.04 1.89 2.05 1aj0A1 ILE 224 HG12 0.04 0.05 -0.20 -0.04 1.49 1.35 1aj0A1 ILE 224 HG13 0.00 -0.09 -0.23 -0.04 1.21 0.85 1aj0A1 ILE 224 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1aj0A1 ILE 224 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1aj0A1 GLY 225 H 0.02 0.40 0.06 -0.55 8.43 8.35 1aj0A1 GLY 225 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1aj0A1 GLY 225 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 1aj0A1 GLN 226 H 0.03 0.70 -0.09 -0.55 8.47 8.57 1aj0A1 GLN 226 HA 0.02 0.09 0.46 -0.75 4.36 4.17 1aj0A1 GLN 226 HB2 0.05 0.09 0.05 -0.04 2.15 2.30 1aj0A1 GLN 226 HB3 0.04 -0.01 -0.12 -0.04 2.02 1.88 1aj0A1 GLN 226 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 1aj0A1 GLN 226 HG3 0.02 -0.02 0.03 -0.04 2.39 2.37 1aj0A1 GLN 226 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1aj0A1 GLN 226 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1aj0A1 LEU 227 H 0.06 0.14 -0.31 -0.55 8.37 7.71 1aj0A1 LEU 227 HA 0.00 0.04 0.49 -0.75 4.35 4.12 1aj0A1 LEU 227 HB2 0.10 0.11 0.18 -0.04 1.64 1.99 1aj0A1 LEU 227 HB3 0.04 0.03 0.13 -0.04 1.64 1.81 1aj0A1 LEU 227 HG -0.07 0.02 -0.13 -0.04 1.64 1.42 1aj0A1 LEU 227 HD13 -0.14 -0.01 0.04 -0.04 0.93 0.77 1aj0A1 LEU 227 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.58 1aj0A1 LEU 228 H 0.02 0.51 -0.10 -0.55 8.37 8.25 1aj0A1 LEU 228 HA -0.01 0.15 0.71 -0.75 4.35 4.45 1aj0A1 LEU 228 HB2 0.01 0.01 -0.04 -0.04 1.64 1.57 1aj0A1 LEU 228 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 1aj0A1 LEU 228 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1aj0A1 LEU 228 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1aj0A1 LEU 228 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1aj0A1 ASN 229 H 0.01 0.15 -0.37 -0.55 8.53 7.77 1aj0A1 ASN 229 HA 0.00 0.08 0.37 -0.75 4.76 4.47 1aj0A1 ASN 229 HB2 -0.00 0.05 -0.17 -0.04 2.88 2.72 1aj0A1 ASN 229 HB3 -0.00 0.14 0.11 -0.04 2.79 3.00 1aj0A1 ASN 229 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1aj0A1 ASN 229 HD22 0.00 0.05 0.04 -0.04 7.74 7.80 1aj0A1 VAL 230 H 0.00 0.32 0.17 -0.55 8.24 8.18 1aj0A1 VAL 230 HA -0.00 0.16 0.80 -0.75 4.13 4.34 1aj0A1 VAL 230 HB -0.00 -0.09 0.04 -0.04 2.12 2.02 1aj0A1 VAL 230 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.81 1aj0A1 VAL 230 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 1aj0A1 GLY 231 H -0.01 0.10 0.11 -0.55 8.43 8.09 1aj0A1 GLY 231 HA2 -0.01 0.17 0.47 -0.51 4.01 4.13 1aj0A1 GLY 231 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1aj0A1 PRO 232 HA -0.03 0.15 0.43 -0.51 4.44 4.47 1aj0A1 PRO 232 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1aj0A1 PRO 232 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 1aj0A1 PRO 232 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1aj0A1 PRO 232 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1aj0A1 PRO 232 HD2 -0.02 0.10 0.20 -0.04 3.68 3.91 1aj0A1 PRO 232 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 1aj0A1 SER 233 H -0.02 0.14 -0.22 -0.55 8.46 7.80 1aj0A1 SER 233 HA -0.03 0.16 0.71 -0.75 4.49 4.58 1aj0A1 SER 233 HB2 -0.02 0.04 0.15 -0.04 3.95 4.07 1aj0A1 SER 233 HB3 -0.03 0.01 0.05 -0.04 3.93 3.93 1aj0A1 GLU 234 H -0.02 0.41 -0.44 -0.55 8.60 8.01 1aj0A1 GLU 234 HA -0.01 0.19 0.83 -0.75 4.29 4.55 1aj0A1 GLU 234 HB2 -0.01 0.05 0.06 -0.04 2.09 2.16 1aj0A1 GLU 234 HB3 -0.01 0.04 0.15 -0.04 1.99 2.14 1aj0A1 GLU 234 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.23 1aj0A1 GLU 234 HG3 -0.01 -0.16 -0.15 -0.04 2.34 1.98 1aj0A1 ARG 235 H -0.01 0.24 -0.29 -0.55 8.46 7.85 1aj0A1 ARG 235 HA -0.00 0.25 0.81 -0.75 4.34 4.64 1aj0A1 ARG 235 HB2 -0.01 0.16 0.09 -0.04 1.90 2.10 1aj0A1 ARG 235 HB3 0.00 -0.15 0.13 -0.04 1.80 1.74 1aj0A1 ARG 235 HG2 0.00 -0.03 -0.23 -0.04 1.67 1.37 1aj0A1 ARG 235 HG3 -0.01 0.18 -0.37 -0.04 1.67 1.43 1aj0A1 ARG 235 HD2 -0.02 0.09 -0.02 -0.04 3.22 3.23 1aj0A1 ARG 235 HD3 -0.00 -0.09 -0.16 -0.04 3.22 2.92 1aj0A1 LEU 236 H -0.00 0.23 -0.21 -0.55 8.37 7.84 1aj0A1 LEU 236 HA 0.01 0.01 0.32 -0.75 4.35 3.93 1aj0A1 LEU 236 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 1aj0A1 LEU 236 HB3 0.00 0.06 0.08 -0.04 1.64 1.74 1aj0A1 LEU 236 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 1aj0A1 LEU 236 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 1aj0A1 LEU 236 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 1aj0A1 SER 237 H 0.00 0.19 -0.10 -0.55 8.46 8.01 1aj0A1 SER 237 HA 0.00 0.10 0.34 -0.75 4.49 4.17 1aj0A1 SER 237 HB2 -0.00 0.03 0.00 -0.04 3.95 3.94 1aj0A1 SER 237 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.94 1aj0A1 GLY 238 H 0.01 0.14 -0.31 -0.55 8.43 7.72 1aj0A1 GLY 238 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 1aj0A1 GLY 238 HA3 0.02 0.07 0.22 -0.51 4.01 3.81 1aj0A1 SER 239 H 0.01 0.55 -0.09 -0.55 8.46 8.38 1aj0A1 SER 239 HA -0.00 -0.02 0.41 -0.75 4.49 4.12 1aj0A1 SER 239 HB2 0.02 0.19 0.21 -0.04 3.95 4.33 1aj0A1 SER 239 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 1aj0A1 LEU 240 H 0.01 0.64 -0.12 -0.55 8.37 8.34 1aj0A1 LEU 240 HA 0.00 -0.02 0.31 -0.75 4.35 3.89 1aj0A1 LEU 240 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 1aj0A1 LEU 240 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 1aj0A1 LEU 240 HG 0.01 0.06 0.00 -0.04 1.64 1.67 1aj0A1 LEU 240 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1aj0A1 LEU 240 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 1aj0A1 ALA 241 H 0.00 0.44 -0.24 -0.55 8.40 8.05 1aj0A1 ALA 241 HA -0.01 0.05 0.51 -0.75 4.34 4.14 1aj0A1 ALA 241 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1aj0A1 CYS 242 H -0.01 0.54 -0.16 -0.55 8.50 8.32 1aj0A1 CYS 242 HA -0.03 0.05 0.47 -0.75 4.58 4.31 1aj0A1 CYS 242 HB2 -0.07 0.07 0.07 -0.04 2.97 3.01 1aj0A1 CYS 242 HB3 -0.17 -0.08 -0.07 -0.04 2.97 2.61 1aj0A1 ALA 243 H -0.02 0.54 -0.12 -0.55 8.40 8.25 1aj0A1 ALA 243 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 1aj0A1 ALA 243 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1aj0A1 VAL 244 H -0.01 0.51 -0.19 -0.55 8.24 7.99 1aj0A1 VAL 244 HA -0.01 0.04 0.31 -0.75 4.13 3.72 1aj0A1 VAL 244 HB -0.02 0.05 0.12 -0.04 2.12 2.24 1aj0A1 VAL 244 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 1aj0A1 VAL 244 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1aj0A1 ILE 245 H -0.01 0.57 -0.10 -0.55 8.25 8.16 1aj0A1 ILE 245 HA -0.01 0.04 0.47 -0.75 4.18 3.93 1aj0A1 ILE 245 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1aj0A1 ILE 245 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1aj0A1 ILE 245 HG13 -0.01 0.05 0.09 -0.04 1.21 1.31 1aj0A1 ILE 245 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.78 1aj0A1 ILE 245 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1aj0A1 ALA 246 H -0.00 0.46 -0.27 -0.55 8.40 8.04 1aj0A1 ALA 246 HA 0.07 0.06 0.37 -0.75 4.34 4.09 1aj0A1 ALA 246 HB3 0.03 -0.01 0.05 -0.04 1.41 1.43 1aj0A1 ALA 247 H 0.02 0.63 -0.01 -0.55 8.40 8.49 1aj0A1 ALA 247 HA 0.02 0.12 0.35 -0.75 4.34 4.07 1aj0A1 ALA 247 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1aj0A1 MET 248 H 0.02 0.68 -0.13 -0.55 8.47 8.48 1aj0A1 MET 248 HA 0.08 0.04 0.53 -0.75 4.52 4.42 1aj0A1 MET 248 HB2 -0.02 0.10 0.09 -0.04 2.15 2.28 1aj0A1 MET 248 HB3 -0.08 -0.10 0.04 -0.04 2.03 1.85 1aj0A1 MET 248 HG2 -0.04 0.03 0.10 -0.04 2.63 2.68 1aj0A1 MET 248 HG3 -0.12 -0.10 -0.03 -0.04 2.56 2.27 1aj0A1 MET 248 HE3 -1.03 -0.02 -0.01 -0.04 2.10 1.00 1aj0A1 GLN 249 H 0.08 0.33 -0.59 -0.55 8.47 7.75 1aj0A1 GLN 249 HA 0.15 0.17 0.88 -0.75 4.36 4.80 1aj0A1 GLN 249 HB2 0.13 0.06 0.09 -0.04 2.15 2.39 1aj0A1 GLN 249 HB3 0.17 -0.16 0.19 -0.04 2.02 2.18 1aj0A1 GLN 249 HG2 0.13 0.06 0.00 -0.04 2.40 2.55 1aj0A1 GLN 249 HG3 0.10 0.19 0.02 -0.04 2.39 2.66 1aj0A1 GLN 249 HE21 0.11 0.42 0.06 -0.04 6.97 7.52 1aj0A1 GLN 249 HE22 0.08 0.17 -0.15 -0.04 7.69 7.76 1aj0A1 GLY 250 H 0.07 0.41 -0.43 -0.55 8.43 7.94 1aj0A1 GLY 250 HA2 -0.04 0.14 0.29 -0.51 4.01 3.89 1aj0A1 GLY 250 HA3 -0.02 0.07 0.39 -0.51 4.01 3.93 1aj0A1 ALA 251 H 0.04 0.26 -0.07 -0.55 8.40 8.08 1aj0A1 ALA 251 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1aj0A1 ALA 251 HB3 0.05 -0.04 -0.18 -0.04 1.41 1.20 1aj0A1 HIS 252 H 0.12 0.33 0.34 -0.55 8.41 8.66 1aj0A1 HIS 252 HA 0.03 0.24 0.71 -0.75 4.63 4.86 1aj0A1 HIS 252 HB2 -0.01 -0.08 0.07 -0.04 3.26 3.20 1aj0A1 HIS 252 HB3 -0.01 0.05 0.06 -0.04 3.20 3.25 1aj0A1 HIS 252 HD2 0.00 0.33 0.04 -0.04 6.97 7.29 1aj0A1 HIS 252 HE1 0.22 0.06 0.04 -0.04 7.75 8.02 1aj0A1 ILE 253 H 0.10 0.37 0.27 -0.55 8.25 8.43 1aj0A1 ILE 253 HA 0.07 0.32 0.89 -0.75 4.18 4.70 1aj0A1 ILE 253 HB 0.03 -0.10 0.04 -0.04 1.89 1.81 1aj0A1 ILE 253 HG12 -0.05 0.08 -0.13 -0.04 1.49 1.34 1aj0A1 ILE 253 HG13 0.01 -0.00 -0.54 -0.04 1.21 0.64 1aj0A1 ILE 253 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 1aj0A1 ILE 253 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 1aj0A1 ILE 254 H 0.04 0.59 0.26 -0.55 8.25 8.59 1aj0A1 ILE 254 HA 0.04 0.15 0.92 -0.75 4.18 4.53 1aj0A1 ILE 254 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 1aj0A1 ILE 254 HG12 0.03 0.12 -0.22 -0.04 1.49 1.38 1aj0A1 ILE 254 HG13 0.02 0.01 -0.14 -0.04 1.21 1.06 1aj0A1 ILE 254 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1aj0A1 ILE 254 HD13 0.03 0.04 -0.25 -0.04 0.88 0.65 1aj0A1 ARG 255 H 0.03 0.63 0.37 -0.55 8.46 8.94 1aj0A1 ARG 255 HA -0.01 0.31 0.69 -0.75 4.34 4.57 1aj0A1 ARG 255 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 1aj0A1 ARG 255 HB3 0.02 -0.13 0.15 -0.04 1.80 1.79 1aj0A1 ARG 255 HG2 -0.06 -0.08 -0.26 -0.04 1.67 1.23 1aj0A1 ARG 255 HG3 -0.03 0.10 -0.18 -0.04 1.67 1.52 1aj0A1 ARG 255 HD2 0.02 0.03 -0.18 -0.04 3.22 3.05 1aj0A1 ARG 255 HD3 0.04 -0.04 -0.15 -0.04 3.22 3.03 1aj0A1 VAL 256 H -0.05 0.80 0.37 -0.55 8.24 8.81 1aj0A1 VAL 256 HA -0.06 0.08 1.05 -0.75 4.13 4.44 1aj0A1 VAL 256 HB 0.03 -0.25 -0.06 -0.04 2.12 1.80 1aj0A1 VAL 256 HG13 0.01 0.02 -0.45 -0.04 0.97 0.51 1aj0A1 VAL 256 HG23 0.00 0.04 -0.43 -0.04 0.95 0.53 1aj0A1 HIS 257 H 0.10 0.03 0.15 -0.55 8.41 8.15 1aj0A1 HIS 257 HA 0.05 0.21 0.68 -0.75 4.63 4.82 1aj0A1 HIS 257 HB2 0.03 -0.06 0.02 -0.04 3.26 3.21 1aj0A1 HIS 257 HB3 0.04 0.06 0.00 -0.04 3.20 3.26 1aj0A1 HIS 257 HD2 0.05 0.04 -0.02 -0.04 6.97 6.99 1aj0A1 HIS 257 HE1 0.02 0.19 -0.09 -0.04 7.75 7.83 1aj0A1 ASP 258 H 0.10 0.01 0.01 -0.55 8.40 7.97 1aj0A1 ASP 258 HA 0.07 0.20 0.79 -0.75 4.63 4.93 1aj0A1 ASP 258 HB2 0.05 -0.01 0.17 -0.04 2.71 2.87 1aj0A1 ASP 258 HB3 0.04 0.02 0.07 -0.04 2.70 2.80 1aj0A1 VAL 259 H 0.05 0.35 -0.06 -0.55 8.24 8.03 1aj0A1 VAL 259 HA 0.01 0.07 0.23 -0.75 4.13 3.68 1aj0A1 VAL 259 HB 0.01 0.00 0.11 -0.04 2.12 2.20 1aj0A1 VAL 259 HG13 -0.01 0.07 -0.23 -0.04 0.97 0.76 1aj0A1 VAL 259 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1aj0A1 LYS 260 H 0.02 0.09 -0.03 -0.55 8.42 7.95 1aj0A1 LYS 260 HA 0.01 0.31 0.32 -0.75 4.32 4.20 1aj0A1 LYS 260 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1aj0A1 LYS 260 HB3 0.02 -0.13 0.07 -0.04 1.79 1.71 1aj0A1 LYS 260 HG2 0.01 -0.03 -0.27 -0.04 1.46 1.12 1aj0A1 LYS 260 HG3 0.01 0.14 0.07 -0.04 1.46 1.64 1aj0A1 LYS 260 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1aj0A1 LYS 260 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1aj0A1 LYS 260 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1aj0A1 LYS 260 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1aj0A1 GLU 261 H 0.02 0.03 -0.22 -0.55 8.60 7.88 1aj0A1 GLU 261 HA 0.01 0.09 0.43 -0.75 4.29 4.07 1aj0A1 GLU 261 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 1aj0A1 GLU 261 HB3 0.01 0.02 -0.05 -0.04 1.99 1.92 1aj0A1 GLU 261 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 1aj0A1 GLU 261 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1aj0A1 THR 262 H 0.01 0.37 -0.20 -0.55 8.28 7.92 1aj0A1 THR 262 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 1aj0A1 THR 262 HB 0.01 0.11 -0.00 -0.04 4.32 4.39 1aj0A1 THR 262 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.02 1aj0A1 VAL 263 H 0.00 0.57 -0.14 -0.55 8.24 8.13 1aj0A1 VAL 263 HA -0.00 0.03 0.40 -0.75 4.13 3.81 1aj0A1 VAL 263 HB -0.00 0.16 0.19 -0.04 2.12 2.43 1aj0A1 VAL 263 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 1aj0A1 VAL 263 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.79 1aj0A1 GLU 264 H -0.00 0.44 -0.14 -0.55 8.60 8.35 1aj0A1 GLU 264 HA -0.01 0.06 0.37 -0.75 4.29 3.96 1aj0A1 GLU 264 HB2 -0.00 0.08 0.17 -0.04 2.09 2.30 1aj0A1 GLU 264 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.90 1aj0A1 GLU 264 HG2 -0.00 0.00 0.05 -0.04 2.34 2.34 1aj0A1 GLU 264 HG3 -0.00 0.32 0.13 -0.04 2.34 2.75 1aj0A1 ALA 265 H -0.00 0.51 -0.07 -0.55 8.40 8.29 1aj0A1 ALA 265 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 1aj0A1 ALA 265 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1aj0A1 MET 266 H -0.00 0.61 -0.27 -0.55 8.47 8.26 1aj0A1 MET 266 HA -0.00 -0.02 0.47 -0.75 4.52 4.21 1aj0A1 MET 266 HB2 -0.00 0.12 0.10 -0.04 2.15 2.33 1aj0A1 MET 266 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 1aj0A1 MET 266 HG2 0.00 0.27 -0.04 -0.04 2.63 2.81 1aj0A1 MET 266 HG3 0.00 -0.05 -0.20 -0.04 2.56 2.27 1aj0A1 MET 266 HE3 -0.00 -0.05 -0.35 -0.04 2.10 1.66 1aj0A1 ARG 267 H -0.01 0.49 -0.17 -0.55 8.46 8.22 1aj0A1 ARG 267 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1aj0A1 ARG 267 HB2 -0.01 0.11 0.22 -0.04 1.90 2.18 1aj0A1 ARG 267 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 1aj0A1 ARG 267 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.63 1aj0A1 ARG 267 HG3 -0.03 0.07 0.03 -0.04 1.67 1.70 1aj0A1 ARG 267 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1aj0A1 ARG 267 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.12 1aj0A1 VAL 268 H -0.01 0.35 -0.30 -0.55 8.24 7.74 1aj0A1 VAL 268 HA -0.01 0.03 0.47 -0.75 4.13 3.87 1aj0A1 VAL 268 HB -0.01 0.14 0.16 -0.04 2.12 2.37 1aj0A1 VAL 268 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 1aj0A1 VAL 268 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1aj0A1 VAL 269 H -0.01 0.44 -0.08 -0.55 8.24 8.04 1aj0A1 VAL 269 HA -0.00 -0.02 0.44 -0.75 4.13 3.79 1aj0A1 VAL 269 HB 0.00 0.13 0.11 -0.04 2.12 2.33 1aj0A1 VAL 269 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1aj0A1 VAL 269 HG23 -0.02 0.03 0.04 -0.04 0.95 0.97 1aj0A1 GLU 270 H 0.00 0.66 -0.15 -0.55 8.60 8.56 1aj0A1 GLU 270 HA 0.02 0.07 0.46 -0.75 4.29 4.09 1aj0A1 GLU 270 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 1aj0A1 GLU 270 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 1aj0A1 GLU 270 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1aj0A1 GLU 270 HG3 -0.01 0.25 0.01 -0.04 2.34 2.55 1aj0A1 ALA 271 H -0.00 0.46 -0.21 -0.55 8.40 8.10 1aj0A1 ALA 271 HA -0.00 0.02 0.35 -0.75 4.34 3.95 1aj0A1 ALA 271 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1aj0A1 THR 272 H 0.02 0.42 -0.21 -0.55 8.28 7.95 1aj0A1 THR 272 HA 0.04 0.01 0.52 -0.75 4.39 4.21 1aj0A1 THR 272 HB 0.04 0.09 0.16 -0.04 4.32 4.57 1aj0A1 THR 272 HG23 0.10 -0.02 -0.13 -0.04 1.22 1.12 1aj0A1 LEU 273 H 0.06 0.75 0.06 -0.55 8.37 8.70 1aj0A1 LEU 273 HA 0.11 -0.07 0.44 -0.75 4.35 4.07 1aj0A1 LEU 273 HB2 0.04 0.10 0.13 -0.04 1.64 1.87 1aj0A1 LEU 273 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1aj0A1 LEU 273 HG 0.12 -0.04 0.05 -0.04 1.64 1.73 1aj0A1 LEU 273 HD13 0.05 0.04 -0.05 -0.04 0.93 0.92 1aj0A1 LEU 273 HD23 0.16 0.01 -0.24 -0.04 0.89 0.78 1aj0A1 SER 274 H 0.02 0.45 -0.39 -0.55 8.46 8.00 1aj0A1 SER 274 HA 0.01 0.11 0.43 -0.75 4.49 4.28 1aj0A1 SER 274 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.94 1aj0A1 SER 274 HB3 0.00 0.10 0.10 -0.04 3.93 4.09 1aj0A1 ALA 275 H 0.02 0.36 -0.45 -0.55 8.40 7.79 1aj0A1 ALA 275 HA 0.01 0.10 0.68 -0.75 4.34 4.37 1aj0A1 ALA 275 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1aj0A1 LYS 276 H 0.01 0.35 -0.41 -0.55 8.42 7.81 1aj0A1 LYS 276 HA -0.03 -0.02 0.66 -0.75 4.32 4.17 1aj0A1 LYS 276 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1aj0A1 LYS 276 HB3 -0.02 0.27 0.31 -0.04 1.79 2.31 1aj0A1 LYS 276 HG2 -0.30 -0.05 -0.04 -0.04 1.46 1.04 1aj0A1 LYS 276 HG3 -0.17 -0.27 -0.20 -0.04 1.46 0.78 1aj0A1 LYS 276 HD2 -0.21 -0.06 0.01 -0.04 1.69 1.39 1aj0A1 LYS 276 HD3 -0.30 0.02 -0.03 -0.04 1.68 1.33 1aj0A1 LYS 276 HE2 -1.06 -0.06 -0.02 -0.04 2.99 1.81 1aj0A1 LYS 276 HE3 -1.07 0.14 -0.18 -0.04 2.99 1.84 1aj0A1 GLU 277 H -0.04 0.14 0.18 -0.55 8.60 8.34 1aj0A1 GLU 277 HA -0.03 0.07 0.25 -0.75 4.29 3.84 1aj0A1 GLU 277 HB2 -0.04 -0.06 0.17 -0.04 2.09 2.12 1aj0A1 GLU 277 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 1aj0A1 GLU 277 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.30 1aj0A1 GLU 277 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1aj0A1 ASN 278 H -0.10 -0.04 -0.34 -0.55 8.53 7.51 1aj0A1 ASN 278 HA -0.05 0.27 1.01 -0.75 4.76 5.24 1aj0A1 ASN 278 HB2 -0.06 0.03 0.13 -0.04 2.88 2.94 1aj0A1 ASN 278 HB3 -0.06 -0.09 -0.07 -0.04 2.79 2.53 1aj0A1 ASN 278 HD21 -0.11 0.06 -0.04 -0.04 7.03 6.90 1aj0A1 ASN 278 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.57 1aj0A1 LYS 279 H -0.06 0.66 0.03 -0.55 8.42 8.50 1aj0A1 LYS 279 HA -0.03 0.06 0.39 -0.75 4.32 4.00 1aj0A1 LYS 279 HB2 -0.03 0.01 -0.50 -0.04 1.87 1.30 1aj0A1 LYS 279 HB3 -0.03 0.00 0.28 -0.04 1.79 2.00 1aj0A1 LYS 279 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1aj0A1 LYS 279 HG3 0.00 -0.02 0.02 -0.04 1.46 1.41 1aj0A1 LYS 279 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.52 1aj0A1 LYS 279 HD3 -0.01 0.43 0.07 -0.04 1.68 2.14 1aj0A1 LYS 279 HE2 -0.03 -0.29 -0.11 -0.04 2.99 2.51 1aj0A1 LYS 279 HE3 -0.02 -0.11 -0.07 -0.04 2.99 2.76 1aj0A1 ARG 280 H -0.17 0.05 -0.17 -0.55 8.46 7.61 1aj0A1 ARG 280 HA 0.05 0.13 0.45 -0.75 4.34 4.22 1aj0A1 ARG 280 HB2 -0.07 0.34 0.07 -0.04 1.90 2.20 1aj0A1 ARG 280 HB3 -0.07 -0.06 -0.25 -0.04 1.80 1.37 1aj0A1 ARG 280 HG2 0.04 0.11 -0.15 -0.04 1.67 1.62 1aj0A1 ARG 280 HG3 0.02 -0.01 -0.26 -0.04 1.67 1.37 1aj0A1 ARG 280 HD2 -0.04 -0.13 -0.16 -0.04 3.22 2.85 1aj0A1 ARG 280 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.17 1aj0A1 TYR 281 H 0.21 0.62 0.35 -0.55 8.29 8.93 1aj0A1 TYR 281 HA 0.01 0.04 0.75 -0.75 4.56 4.61 1aj0A1 TYR 281 HB2 0.02 0.10 0.02 -0.04 3.06 3.16 1aj0A1 TYR 281 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 1aj0A1 TYR 281 HD2 0.01 0.12 0.03 -0.04 7.15 7.27 1aj0A1 TYR 281 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1aj0A1 GLU 282 H 0.06 0.24 0.05 -0.55 8.60 8.40 1aj0A1 GLU 282 HA 0.08 0.21 0.47 -0.75 4.29 4.29 1aj0A1 GLU 282 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 1aj0A1 GLU 282 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1aj0A1 GLU 282 HG2 0.05 0.25 -0.37 -0.04 2.34 2.24 1aj0A1 GLU 282 HG3 -0.01 -0.01 -0.48 -0.04 2.34 1.79