============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 20 0.840 26.903 45.359 14.893 -99.200 -91.000 PHE 27 1.000 29.371 39.549 13.131 -99.200 -91.000 TRP 29 1.040 29.092 33.467 17.098 -99.200 -91.000 TRP6 29 1.020 27.206 32.039 17.225 -99.200 -91.000 TYR 38 0.840 28.699 40.685 18.718 -99.200 -91.000 TYR 47 0.840 20.789 52.812 21.725 -99.200 -91.000 PHE 58 1.000 12.055 39.965 29.381 -99.200 -91.000 HIS 65 0.900 2.928 32.859 27.731 -99.200 -91.000 PHE 66 1.000 5.805 31.296 32.844 -99.200 -91.000 HIS 82 0.900 17.256 43.171 29.653 -99.200 -91.000 PHE 94 1.000 16.276 40.940 40.233 -99.200 -91.000 TYR 96 0.840 22.399 39.189 42.037 -99.200 -91.000 PHE 150 1.000 17.096 37.000 18.557 -99.200 -91.000 TYR 152 0.840 21.884 33.426 18.298 -99.200 -91.000 PHE 161 1.000 14.800 26.336 27.896 -99.200 -91.000 TYR 174 0.840 18.741 32.949 12.930 -99.200 -91.000 TYR 186 0.840 18.587 46.946 9.452 -99.200 -91.000 HIS 193 0.900 20.272 29.732 0.458 -99.200 -91.000 PHE 198 1.000 24.857 30.476 12.585 -99.200 -91.000 TRP 205 1.040 27.414 29.151 8.580 -99.200 -91.000 TRP6 205 1.020 27.411 31.313 7.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aeeA1 ALA -1 HA 0.00 -0.04 0.15 -0.75 4.34 3.70 2aeeA1 ALA -1 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2aeeA1 ALA 0 H 0.00 0.20 0.07 -0.55 8.40 8.12 2aeeA1 ALA 0 HA -0.00 0.24 0.90 -0.75 4.34 4.73 2aeeA1 ALA 0 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2aeeA1 MET 1 H -0.00 0.12 -0.11 -0.55 8.47 7.93 2aeeA1 MET 1 HA -0.00 0.10 0.63 -0.75 4.52 4.49 2aeeA1 MET 1 HB2 -0.00 0.04 0.03 -0.04 2.15 2.18 2aeeA1 MET 1 HB3 -0.00 -0.06 -0.04 -0.04 2.03 1.89 2aeeA1 MET 1 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 2aeeA1 MET 1 HG3 0.00 0.02 -0.03 -0.04 2.56 2.52 2aeeA1 MET 1 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2aeeA1 THR 2 H -0.00 0.08 0.16 -0.55 8.28 7.97 2aeeA1 THR 2 HA -0.01 0.00 0.56 -0.75 4.39 4.19 2aeeA1 THR 2 HB -0.00 0.00 0.17 -0.04 4.32 4.44 2aeeA1 THR 2 HG23 -0.00 0.05 0.01 -0.04 1.22 1.23 2aeeA1 LEU 3 H -0.01 0.26 0.18 -0.55 8.37 8.25 2aeeA1 LEU 3 HA -0.02 0.14 0.46 -0.75 4.35 4.18 2aeeA1 LEU 3 HB2 -0.02 0.09 0.17 -0.04 1.64 1.83 2aeeA1 LEU 3 HB3 -0.03 0.01 0.18 -0.04 1.64 1.76 2aeeA1 LEU 3 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 2aeeA1 LEU 3 HD13 -0.03 0.02 0.04 -0.04 0.93 0.93 2aeeA1 LEU 3 HD23 -0.05 0.02 0.05 -0.04 0.89 0.86 2aeeA1 ALA 4 H -0.02 0.10 -0.04 -0.55 8.40 7.90 2aeeA1 ALA 4 HA -0.01 0.24 0.58 -0.75 4.34 4.39 2aeeA1 ALA 4 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2aeeA1 SER 5 H -0.01 0.04 -0.38 -0.55 8.46 7.56 2aeeA1 SER 5 HA 0.00 0.06 0.53 -0.75 4.49 4.33 2aeeA1 SER 5 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 2aeeA1 SER 5 HB3 0.00 0.08 0.00 -0.04 3.93 3.98 2aeeA1 GLN 6 H -0.01 0.55 -0.14 -0.55 8.47 8.32 2aeeA1 GLN 6 HA -0.01 0.05 0.41 -0.75 4.36 4.06 2aeeA1 GLN 6 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 2aeeA1 GLN 6 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.91 2aeeA1 GLN 6 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 2aeeA1 GLN 6 HG3 -0.01 0.16 -0.18 -0.04 2.39 2.32 2aeeA1 GLN 6 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.92 2aeeA1 GLN 6 HE22 -0.00 -0.08 -0.06 -0.04 7.69 7.50 2aeeA1 ILE 7 H -0.03 0.73 -0.04 -0.55 8.25 8.36 2aeeA1 ILE 7 HA -0.05 0.03 0.51 -0.75 4.18 3.92 2aeeA1 ILE 7 HB -0.03 0.09 0.08 -0.04 1.89 1.99 2aeeA1 ILE 7 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.30 2aeeA1 ILE 7 HG13 -0.04 0.09 0.02 -0.04 1.21 1.24 2aeeA1 ILE 7 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2aeeA1 ILE 7 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.64 2aeeA1 ALA 8 H -0.01 0.56 -0.17 -0.55 8.40 8.23 2aeeA1 ALA 8 HA -0.09 -0.06 0.38 -0.75 4.34 3.81 2aeeA1 ALA 8 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2aeeA1 THR 9 H -0.04 0.57 -0.25 -0.55 8.28 8.02 2aeeA1 THR 9 HA -0.05 0.02 0.40 -0.75 4.39 4.01 2aeeA1 THR 9 HB -0.02 0.16 0.21 -0.04 4.32 4.63 2aeeA1 THR 9 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2aeeA1 GLN 10 H -0.06 0.47 -0.16 -0.55 8.47 8.17 2aeeA1 GLN 10 HA -0.08 0.04 0.34 -0.75 4.36 3.91 2aeeA1 GLN 10 HB2 -0.06 0.07 0.17 -0.04 2.15 2.29 2aeeA1 GLN 10 HB3 -0.07 -0.09 0.05 -0.04 2.02 1.87 2aeeA1 GLN 10 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 2aeeA1 GLN 10 HG3 -0.03 0.25 0.09 -0.04 2.39 2.65 2aeeA1 GLN 10 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.87 2aeeA1 GLN 10 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2aeeA1 LEU 11 H -0.13 0.68 -0.05 -0.55 8.37 8.32 2aeeA1 LEU 11 HA -0.19 -0.05 0.38 -0.75 4.35 3.74 2aeeA1 LEU 11 HB2 -0.22 0.12 0.07 -0.04 1.64 1.57 2aeeA1 LEU 11 HB3 -0.26 -0.12 -0.09 -0.04 1.64 1.13 2aeeA1 LEU 11 HG -0.14 0.30 -0.11 -0.04 1.64 1.64 2aeeA1 LEU 11 HD13 -0.32 -0.03 -0.17 -0.04 0.93 0.36 2aeeA1 LEU 11 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 2aeeA1 LEU 12 H -0.24 0.59 -0.20 -0.55 8.37 7.97 2aeeA1 LEU 12 HA -0.39 0.14 0.53 -0.75 4.35 3.89 2aeeA1 LEU 12 HB2 -0.50 0.17 0.16 -0.04 1.64 1.43 2aeeA1 LEU 12 HB3 -1.45 -0.00 0.03 -0.04 1.64 0.18 2aeeA1 LEU 12 HG -0.31 -0.07 0.02 -0.04 1.64 1.24 2aeeA1 LEU 12 HD13 -0.31 0.01 -0.10 -0.04 0.93 0.49 2aeeA1 LEU 12 HD23 -0.35 0.01 -0.06 -0.04 0.89 0.45 2aeeA1 ASP 13 H -0.16 0.45 -0.06 -0.55 8.40 8.08 2aeeA1 ASP 13 HA 0.08 0.06 0.36 -0.75 4.63 4.38 2aeeA1 ASP 13 HB2 0.02 0.06 0.11 -0.04 2.71 2.85 2aeeA1 ASP 13 HB3 -0.08 -0.01 0.15 -0.04 2.70 2.72 2aeeA1 ILE 14 H -0.23 0.60 -0.07 -0.55 8.25 8.00 2aeeA1 ILE 14 HA -0.30 0.17 0.69 -0.75 4.18 3.99 2aeeA1 ILE 14 HB -1.22 -0.01 0.08 -0.04 1.89 0.69 2aeeA1 ILE 14 HG12 -0.28 0.27 0.03 -0.04 1.49 1.47 2aeeA1 ILE 14 HG13 -0.31 -0.10 -0.29 -0.04 1.21 0.46 2aeeA1 ILE 14 HG23 -0.47 0.00 -0.00 -0.04 0.93 0.42 2aeeA1 ILE 14 HD13 -0.27 -0.03 -0.13 -0.04 0.88 0.40 2aeeA1 LYS 15 H -0.25 0.31 -0.71 -0.55 8.42 7.22 2aeeA1 LYS 15 HA -0.50 0.18 0.26 -0.75 4.32 3.50 2aeeA1 LYS 15 HB2 -0.20 0.12 -0.11 -0.04 1.87 1.65 2aeeA1 LYS 15 HB3 -0.91 -0.10 0.10 -0.04 1.79 0.84 2aeeA1 LYS 15 HG2 -0.26 -0.02 0.03 -0.04 1.46 1.17 2aeeA1 LYS 15 HG3 -0.13 0.16 -0.13 -0.04 1.46 1.32 2aeeA1 LYS 15 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.57 2aeeA1 LYS 15 HD3 0.15 -0.06 -0.02 -0.04 1.68 1.71 2aeeA1 LYS 15 HE2 0.03 0.05 -0.01 -0.04 2.99 3.03 2aeeA1 LYS 15 HE3 0.09 -0.06 -0.01 -0.04 2.99 2.97 2aeeA1 ALA 16 H -0.24 0.32 -0.17 -0.55 8.40 7.77 2aeeA1 ALA 16 HA -0.07 0.17 0.70 -0.75 4.34 4.39 2aeeA1 ALA 16 HB3 -0.13 -0.07 -0.04 -0.04 1.41 1.14 2aeeA1 VAL 17 H -0.26 0.46 -0.11 -0.55 8.24 7.78 2aeeA1 VAL 17 HA -0.04 0.27 0.88 -0.75 4.13 4.48 2aeeA1 VAL 17 HB -0.24 -0.01 -0.13 -0.04 2.12 1.70 2aeeA1 VAL 17 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 2aeeA1 VAL 17 HG23 -0.37 -0.06 -0.23 -0.04 0.95 0.25 2aeeA1 TYR 18 H 0.29 0.53 0.20 -0.55 8.29 8.76 2aeeA1 TYR 18 HA 0.06 0.24 0.93 -0.75 4.56 5.03 2aeeA1 TYR 18 HB2 0.27 -0.09 0.03 -0.04 3.06 3.22 2aeeA1 TYR 18 HB3 0.31 0.06 -0.10 -0.04 2.98 3.21 2aeeA1 TYR 18 HD2 0.14 -0.03 -0.09 -0.04 7.15 7.13 2aeeA1 TYR 18 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 2aeeA1 LEU 19 H 0.18 0.27 0.09 -0.55 8.37 8.36 2aeeA1 LEU 19 HA 0.19 0.29 1.08 -0.75 4.35 5.16 2aeeA1 LEU 19 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 2aeeA1 LEU 19 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 2aeeA1 LEU 19 HG -0.01 -0.04 -0.32 -0.04 1.64 1.22 2aeeA1 LEU 19 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2aeeA1 LEU 19 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2aeeA1 LYS 20 H 0.15 0.65 0.03 -0.55 8.42 8.69 2aeeA1 LYS 20 HA 0.01 0.15 0.80 -0.75 4.32 4.53 2aeeA1 LYS 20 HB2 -0.52 0.03 -0.01 -0.04 1.87 1.33 2aeeA1 LYS 20 HB3 -0.21 0.02 0.07 -0.04 1.79 1.62 2aeeA1 LYS 20 HG2 0.15 -0.13 -0.61 -0.04 1.46 0.83 2aeeA1 LYS 20 HG3 -0.27 0.02 -0.13 -0.04 1.46 1.04 2aeeA1 LYS 20 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.58 2aeeA1 LYS 20 HD3 0.02 0.05 0.06 -0.04 1.68 1.77 2aeeA1 LYS 20 HE2 0.23 -0.08 -0.10 -0.04 2.99 3.01 2aeeA1 LYS 20 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 2aeeA1 PRO 21 HA 0.08 0.07 0.47 -0.51 4.44 4.55 2aeeA1 PRO 21 HB2 0.15 0.03 0.03 -0.04 2.28 2.44 2aeeA1 PRO 21 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2aeeA1 PRO 21 HG2 0.06 -0.07 0.09 -0.04 2.03 2.07 2aeeA1 PRO 21 HG3 0.04 0.05 0.01 -0.04 2.03 2.08 2aeeA1 PRO 21 HD2 0.04 0.24 -0.07 -0.04 3.68 3.85 2aeeA1 PRO 21 HD3 0.02 0.10 -0.16 -0.04 3.65 3.57 2aeeA1 GLU 22 H 0.04 0.07 -0.29 -0.55 8.60 7.87 2aeeA1 GLU 22 HA 0.04 0.20 0.70 -0.75 4.29 4.48 2aeeA1 GLU 22 HB2 0.02 -0.00 0.00 -0.04 2.09 2.06 2aeeA1 GLU 22 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2aeeA1 GLU 22 HG2 0.06 0.10 -0.16 -0.04 2.34 2.30 2aeeA1 GLU 22 HG3 0.06 -0.13 -0.14 -0.04 2.34 2.09 2aeeA1 ASP 23 H -0.04 0.12 -0.47 -0.55 8.40 7.47 2aeeA1 ASP 23 HA -0.07 0.15 0.51 -0.75 4.63 4.47 2aeeA1 ASP 23 HB2 -0.06 -0.01 -0.11 -0.04 2.71 2.49 2aeeA1 ASP 23 HB3 -0.12 -0.06 0.11 -0.04 2.70 2.58 2aeeA1 PRO 24 HA -0.20 0.10 0.24 -0.51 4.44 4.07 2aeeA1 PRO 24 HB2 0.16 0.05 -0.12 -0.04 2.28 2.33 2aeeA1 PRO 24 HB3 0.38 -0.05 -0.20 -0.04 2.02 2.11 2aeeA1 PRO 24 HG2 0.02 0.00 -0.07 -0.04 2.03 1.94 2aeeA1 PRO 24 HG3 0.05 0.01 -0.08 -0.04 2.03 1.97 2aeeA1 PRO 24 HD2 -0.04 0.07 -0.08 -0.04 3.68 3.59 2aeeA1 PRO 24 HD3 0.03 0.13 -0.28 -0.04 3.65 3.49 2aeeA1 PHE 25 H -0.04 0.34 0.24 -0.55 8.34 8.33 2aeeA1 PHE 25 HA 0.03 0.08 0.60 -0.75 4.62 4.57 2aeeA1 PHE 25 HB2 0.05 -0.03 -0.07 -0.04 3.15 3.06 2aeeA1 PHE 25 HB3 0.19 0.01 -0.01 -0.04 3.06 3.20 2aeeA1 PHE 25 HD2 -0.05 0.04 -0.21 -0.04 7.28 7.02 2aeeA1 PHE 25 HE2 -0.13 0.01 -0.22 -0.04 7.38 7.00 2aeeA1 PHE 25 HZ 0.02 -0.04 -0.20 -0.04 7.32 7.05 2aeeA1 THR 26 H 0.23 0.16 0.16 -0.55 8.28 8.28 2aeeA1 THR 26 HA 0.15 0.23 0.90 -0.75 4.39 4.91 2aeeA1 THR 26 HB 0.14 -0.08 0.15 -0.04 4.32 4.50 2aeeA1 THR 26 HG23 0.13 0.07 -0.12 -0.04 1.22 1.26 2aeeA1 TRP 27 H 0.31 0.84 0.22 -0.55 7.97 8.80 2aeeA1 TRP 27 HA 0.12 0.02 0.63 -0.75 4.62 4.64 2aeeA1 TRP 27 HB2 0.14 0.15 0.07 -0.04 3.23 3.55 2aeeA1 TRP 27 HB3 0.11 -0.09 0.16 -0.04 3.23 3.36 2aeeA1 TRP 27 HD1 0.13 0.03 -0.19 -0.04 7.22 7.15 2aeeA1 TRP 27 HE1 -0.02 0.15 0.11 -0.04 10.20 10.40 2aeeA1 TRP 27 HE3 0.15 0.04 -0.03 -0.04 7.59 7.71 2aeeA1 TRP 27 HZ2 -0.13 -0.01 -0.04 -0.04 7.44 7.22 2aeeA1 TRP 27 HZ3 0.12 -0.03 -0.01 -0.04 7.13 7.17 2aeeA1 TRP 27 HH2 -0.11 -0.06 -0.01 -0.04 7.19 6.96 2aeeA1 ALA 28 H 0.18 0.03 0.14 -0.55 8.40 8.21 2aeeA1 ALA 28 HA 0.13 0.12 0.59 -0.75 4.34 4.42 2aeeA1 ALA 28 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 2aeeA1 SER 29 H 0.10 0.16 0.14 -0.55 8.46 8.31 2aeeA1 SER 29 HA 0.09 0.04 0.33 -0.75 4.49 4.19 2aeeA1 SER 29 HB2 0.16 0.15 -0.13 -0.04 3.95 4.09 2aeeA1 SER 29 HB3 0.10 0.03 0.13 -0.04 3.93 4.15 2aeeA1 GLY 30 H 0.13 0.15 -0.50 -0.55 8.43 7.67 2aeeA1 GLY 30 HA2 0.10 0.02 0.22 -0.51 4.01 3.84 2aeeA1 GLY 30 HA3 0.08 0.06 0.34 -0.51 4.01 3.99 2aeeA1 ILE 31 H 0.20 0.24 -0.41 -0.55 8.25 7.73 2aeeA1 ILE 31 HA 0.16 0.10 0.54 -0.75 4.18 4.22 2aeeA1 ILE 31 HB 0.36 -0.00 0.04 -0.04 1.89 2.25 2aeeA1 ILE 31 HG12 0.18 0.05 -0.04 -0.04 1.49 1.63 2aeeA1 ILE 31 HG13 0.18 0.07 -0.11 -0.04 1.21 1.31 2aeeA1 ILE 31 HG23 0.12 0.00 -0.23 -0.04 0.93 0.79 2aeeA1 ILE 31 HD13 0.28 -0.03 -0.04 -0.04 0.88 1.04 2aeeA1 LYS 32 H 0.18 0.20 0.26 -0.55 8.42 8.50 2aeeA1 LYS 32 HA 0.07 0.29 1.05 -0.75 4.32 4.97 2aeeA1 LYS 32 HB2 0.15 -0.03 0.15 -0.04 1.87 2.10 2aeeA1 LYS 32 HB3 0.21 0.02 -0.01 -0.04 1.79 1.97 2aeeA1 LYS 32 HG2 0.05 0.06 -0.09 -0.04 1.46 1.43 2aeeA1 LYS 32 HG3 0.08 -0.03 -0.16 -0.04 1.46 1.30 2aeeA1 LYS 32 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2aeeA1 LYS 32 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.58 2aeeA1 LYS 32 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 2aeeA1 LYS 32 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2aeeA1 SER 33 H -0.13 0.76 0.24 -0.55 8.46 8.79 2aeeA1 SER 33 HA -1.41 0.21 0.88 -0.75 4.49 3.42 2aeeA1 SER 33 HB2 -2.36 -0.00 -0.14 -0.04 3.95 1.40 2aeeA1 SER 33 HB3 -1.17 0.01 0.00 -0.04 3.93 2.73 2aeeA1 PRO 34 HA -0.16 0.23 0.46 -0.51 4.44 4.46 2aeeA1 PRO 34 HB2 -0.31 -0.06 -0.01 -0.04 2.28 1.86 2aeeA1 PRO 34 HB3 -0.66 0.11 0.05 -0.04 2.02 1.48 2aeeA1 PRO 34 HG2 -0.87 -0.01 -0.04 -0.04 2.03 1.06 2aeeA1 PRO 34 HG3 -1.08 0.08 0.02 -0.04 2.03 1.01 2aeeA1 PRO 34 HD2 -3.54 0.09 0.25 -0.04 3.68 0.44 2aeeA1 PRO 34 HD3 -3.02 0.22 0.10 -0.04 3.65 0.91 2aeeA1 ILE 35 H -0.47 0.15 -0.27 -0.55 8.25 7.10 2aeeA1 ILE 35 HA 0.14 0.36 1.02 -0.75 4.18 4.94 2aeeA1 ILE 35 HB -0.00 -0.01 -0.18 -0.04 1.89 1.67 2aeeA1 ILE 35 HG12 0.26 -0.10 -0.40 -0.04 1.49 1.22 2aeeA1 ILE 35 HG13 0.13 0.16 -0.09 -0.04 1.21 1.37 2aeeA1 ILE 35 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.64 2aeeA1 ILE 35 HD13 0.33 -0.03 -0.16 -0.04 0.88 0.98 2aeeA1 TYR 36 H 0.10 0.72 0.28 -0.55 8.29 8.84 2aeeA1 TYR 36 HA 0.03 0.10 0.68 -0.75 4.56 4.62 2aeeA1 TYR 36 HB2 -1.67 0.06 -0.05 -0.04 3.06 1.36 2aeeA1 TYR 36 HB3 -0.77 -0.00 0.06 -0.04 2.98 2.23 2aeeA1 TYR 36 HD2 -0.01 -0.01 -0.19 -0.04 7.15 6.90 2aeeA1 TYR 36 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 2aeeA1 THR 37 H -0.48 0.24 0.11 -0.55 8.28 7.59 2aeeA1 THR 37 HA -0.10 0.30 1.03 -0.75 4.39 4.87 2aeeA1 THR 37 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 2aeeA1 THR 37 HG23 -0.17 -0.04 -0.16 -0.04 1.22 0.80 2aeeA1 ASP 38 H -0.07 1.16 0.21 -0.55 8.40 9.15 2aeeA1 ASP 38 HA -0.11 0.02 0.47 -0.75 4.63 4.25 2aeeA1 ASP 38 HB2 0.03 0.10 0.04 -0.04 2.71 2.85 2aeeA1 ASP 38 HB3 0.16 0.14 0.21 -0.04 2.70 3.17 2aeeA1 ASN 39 H -0.06 0.16 0.02 -0.55 8.53 8.10 2aeeA1 ASN 39 HA -0.04 0.13 0.34 -0.75 4.76 4.44 2aeeA1 ASN 39 HB2 -0.02 -0.04 0.03 -0.04 2.88 2.81 2aeeA1 ASN 39 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 2aeeA1 ASN 39 HD21 -0.12 0.01 -0.17 -0.04 7.03 6.71 2aeeA1 ASN 39 HD22 -0.04 -0.05 -0.16 -0.04 7.74 7.44 2aeeA1 ARG 40 H 0.03 0.07 -0.35 -0.55 8.46 7.65 2aeeA1 ARG 40 HA 0.08 0.10 0.56 -0.75 4.34 4.33 2aeeA1 ARG 40 HB2 0.04 0.08 0.00 -0.04 1.90 1.97 2aeeA1 ARG 40 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 2aeeA1 ARG 40 HG2 0.03 0.02 0.07 -0.04 1.67 1.75 2aeeA1 ARG 40 HG3 0.02 -0.13 0.06 -0.04 1.67 1.58 2aeeA1 ARG 40 HD2 0.02 0.08 0.01 -0.04 3.22 3.29 2aeeA1 ARG 40 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 2aeeA1 VAL 41 H 0.05 0.41 -0.26 -0.55 8.24 7.89 2aeeA1 VAL 41 HA 0.11 0.09 0.42 -0.75 4.13 3.99 2aeeA1 VAL 41 HB 0.03 0.08 0.17 -0.04 2.12 2.35 2aeeA1 VAL 41 HG13 0.10 0.04 -0.18 -0.04 0.97 0.88 2aeeA1 VAL 41 HG23 0.10 0.00 0.05 -0.04 0.95 1.07 2aeeA1 THR 42 H 0.07 0.25 -0.32 -0.55 8.28 7.72 2aeeA1 THR 42 HA 0.10 0.04 0.31 -0.75 4.39 4.09 2aeeA1 THR 42 HB 0.08 -0.04 -0.05 -0.04 4.32 4.27 2aeeA1 THR 42 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.17 2aeeA1 LEU 43 H 0.09 0.29 -0.46 -0.55 8.37 7.74 2aeeA1 LEU 43 HA 0.03 0.00 0.29 -0.75 4.35 3.91 2aeeA1 LEU 43 HB2 -0.01 0.22 0.08 -0.04 1.64 1.89 2aeeA1 LEU 43 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 2aeeA1 LEU 43 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 2aeeA1 LEU 43 HD13 -0.13 -0.00 0.07 -0.04 0.93 0.82 2aeeA1 LEU 43 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.37 2aeeA1 SER 44 H 0.11 0.49 -0.43 -0.55 8.46 8.09 2aeeA1 SER 44 HA -0.07 0.11 0.62 -0.75 4.49 4.39 2aeeA1 SER 44 HB2 -0.01 0.13 0.08 -0.04 3.95 4.12 2aeeA1 SER 44 HB3 -0.18 -0.03 0.14 -0.04 3.93 3.82 2aeeA1 TYR 45 H 0.16 0.47 -0.40 -0.55 8.29 7.97 2aeeA1 TYR 45 HA 0.00 0.20 0.84 -0.75 4.56 4.85 2aeeA1 TYR 45 HB2 -0.00 0.02 0.18 -0.04 3.06 3.22 2aeeA1 TYR 45 HB3 -0.00 -0.16 0.11 -0.04 2.98 2.89 2aeeA1 TYR 45 HD2 -0.00 0.07 -0.04 -0.04 7.15 7.13 2aeeA1 TYR 45 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2aeeA1 PRO 46 HA 0.03 0.07 0.31 -0.51 4.44 4.34 2aeeA1 PRO 46 HB2 0.02 0.00 0.08 -0.04 2.28 2.33 2aeeA1 PRO 46 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 2aeeA1 PRO 46 HG2 -0.02 0.07 0.06 -0.04 2.03 2.09 2aeeA1 PRO 46 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 2aeeA1 PRO 46 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2aeeA1 PRO 46 HD3 -0.08 0.39 -0.06 -0.04 3.65 3.86 2aeeA1 LYS 47 H 0.07 0.16 -0.19 -0.55 8.42 7.90 2aeeA1 LYS 47 HA 0.03 0.09 0.42 -0.75 4.32 4.12 2aeeA1 LYS 47 HB2 0.04 0.04 0.07 -0.04 1.87 1.99 2aeeA1 LYS 47 HB3 0.07 -0.03 0.05 -0.04 1.79 1.84 2aeeA1 LYS 47 HG2 0.02 -0.01 -0.27 -0.04 1.46 1.16 2aeeA1 LYS 47 HG3 0.02 0.02 0.00 -0.04 1.46 1.47 2aeeA1 LYS 47 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2aeeA1 LYS 47 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 2aeeA1 LYS 47 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2aeeA1 LYS 47 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 2aeeA1 THR 48 H 0.09 0.19 -0.10 -0.55 8.28 7.90 2aeeA1 THR 48 HA 0.01 0.05 0.57 -0.75 4.39 4.27 2aeeA1 THR 48 HB 0.06 0.17 0.14 -0.04 4.32 4.65 2aeeA1 THR 48 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.03 2aeeA1 ARG 49 H 0.08 0.72 -0.01 -0.55 8.46 8.71 2aeeA1 ARG 49 HA 0.11 -0.06 0.40 -0.75 4.34 4.03 2aeeA1 ARG 49 HB2 0.08 0.28 -0.06 -0.04 1.90 2.16 2aeeA1 ARG 49 HB3 0.05 0.05 0.02 -0.04 1.80 1.89 2aeeA1 ARG 49 HG2 0.07 -0.05 -0.17 -0.04 1.67 1.48 2aeeA1 ARG 49 HG3 0.10 -0.10 -0.09 -0.04 1.67 1.54 2aeeA1 ARG 49 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.05 2aeeA1 ARG 49 HD3 0.01 0.15 -0.00 -0.04 3.22 3.33 2aeeA1 ASP 50 H 0.05 0.78 -0.11 -0.55 8.40 8.57 2aeeA1 ASP 50 HA 0.05 0.00 0.40 -0.75 4.63 4.32 2aeeA1 ASP 50 HB2 0.03 0.12 0.16 -0.04 2.71 2.99 2aeeA1 ASP 50 HB3 0.03 -0.03 -0.06 -0.04 2.70 2.59 2aeeA1 LEU 51 H 0.03 0.43 -0.23 -0.55 8.37 8.06 2aeeA1 LEU 51 HA 0.01 0.04 0.51 -0.75 4.35 4.16 2aeeA1 LEU 51 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 2aeeA1 LEU 51 HB3 0.00 0.15 0.16 -0.04 1.64 1.92 2aeeA1 LEU 51 HG -0.02 -0.06 -0.26 -0.04 1.64 1.26 2aeeA1 LEU 51 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2aeeA1 LEU 51 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 2aeeA1 ILE 52 H 0.03 0.56 -0.13 -0.55 8.25 8.16 2aeeA1 ILE 52 HA -0.09 0.00 0.56 -0.75 4.18 3.90 2aeeA1 ILE 52 HB 0.08 0.14 0.18 -0.04 1.89 2.25 2aeeA1 ILE 52 HG12 -0.10 -0.08 0.03 -0.04 1.49 1.30 2aeeA1 ILE 52 HG13 -0.03 0.07 0.05 -0.04 1.21 1.27 2aeeA1 ILE 52 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 2aeeA1 ILE 52 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 2aeeA1 GLU 53 H 0.12 0.76 0.00 -0.55 8.60 8.93 2aeeA1 GLU 53 HA 0.37 -0.02 0.30 -0.75 4.29 4.20 2aeeA1 GLU 53 HB2 0.09 0.06 0.05 -0.04 2.09 2.24 2aeeA1 GLU 53 HB3 0.10 -0.01 -0.05 -0.04 1.99 2.00 2aeeA1 GLU 53 HG2 0.12 0.23 -0.02 -0.04 2.34 2.63 2aeeA1 GLU 53 HG3 0.08 -0.01 -0.03 -0.04 2.34 2.33 2aeeA1 ASN 54 H 0.07 0.61 -0.10 -0.55 8.53 8.57 2aeeA1 ASN 54 HA 0.07 0.05 0.60 -0.75 4.76 4.73 2aeeA1 ASN 54 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 2aeeA1 ASN 54 HB3 0.03 -0.05 0.02 -0.04 2.79 2.75 2aeeA1 ASN 54 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 2aeeA1 ASN 54 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 2aeeA1 GLY 55 H 0.03 0.43 -0.36 -0.55 8.43 7.98 2aeeA1 GLY 55 HA2 0.00 -0.00 0.48 -0.51 4.01 3.98 2aeeA1 GLY 55 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 2aeeA1 PHE 56 H 0.11 0.70 -0.05 -0.55 8.34 8.55 2aeeA1 PHE 56 HA 0.04 -0.04 0.37 -0.75 4.62 4.22 2aeeA1 PHE 56 HB2 0.03 0.16 0.15 -0.04 3.15 3.46 2aeeA1 PHE 56 HB3 0.05 0.01 -0.19 -0.04 3.06 2.89 2aeeA1 PHE 56 HD2 0.03 0.00 -0.15 -0.04 7.28 7.12 2aeeA1 PHE 56 HE2 -0.12 -0.04 -0.31 -0.04 7.38 6.87 2aeeA1 PHE 56 HZ -0.10 0.01 -0.05 -0.04 7.32 7.13 2aeeA1 VAL 57 H 0.19 0.56 -0.17 -0.55 8.24 8.26 2aeeA1 VAL 57 HA 0.12 0.04 0.41 -0.75 4.13 3.94 2aeeA1 VAL 57 HB 0.08 0.07 0.14 -0.04 2.12 2.37 2aeeA1 VAL 57 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2aeeA1 VAL 57 HG23 0.08 0.06 0.05 -0.04 0.95 1.09 2aeeA1 GLU 58 H 0.08 0.47 -0.30 -0.55 8.60 8.30 2aeeA1 GLU 58 HA 0.04 0.07 0.35 -0.75 4.29 3.99 2aeeA1 GLU 58 HB2 0.03 0.07 0.12 -0.04 2.09 2.26 2aeeA1 GLU 58 HB3 0.03 0.09 0.20 -0.04 1.99 2.27 2aeeA1 GLU 58 HG2 0.01 -0.05 -0.22 -0.04 2.34 2.04 2aeeA1 GLU 58 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2aeeA1 THR 59 H 0.09 0.56 -0.10 -0.55 8.28 8.29 2aeeA1 THR 59 HA 0.10 0.00 0.36 -0.75 4.39 4.10 2aeeA1 THR 59 HB 0.14 0.00 -0.07 -0.04 4.32 4.35 2aeeA1 THR 59 HG23 0.17 -0.03 -0.01 -0.04 1.22 1.31 2aeeA1 ILE 60 H 0.16 0.58 -0.33 -0.55 8.25 8.11 2aeeA1 ILE 60 HA 0.30 -0.02 0.36 -0.75 4.18 4.06 2aeeA1 ILE 60 HB 0.15 0.13 0.08 -0.04 1.89 2.21 2aeeA1 ILE 60 HG12 0.27 -0.07 -0.10 -0.04 1.49 1.54 2aeeA1 ILE 60 HG13 0.27 -0.02 -0.03 -0.04 1.21 1.39 2aeeA1 ILE 60 HG23 0.18 0.01 -0.21 -0.04 0.93 0.87 2aeeA1 ILE 60 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 2aeeA1 LYS 61 H 0.08 0.56 -0.10 -0.55 8.42 8.40 2aeeA1 LYS 61 HA 0.05 0.08 0.32 -0.75 4.32 4.01 2aeeA1 LYS 61 HB2 0.02 0.06 0.09 -0.04 1.87 2.01 2aeeA1 LYS 61 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2aeeA1 LYS 61 HG2 0.05 0.02 0.01 -0.04 1.46 1.49 2aeeA1 LYS 61 HG3 0.06 0.20 0.08 -0.04 1.46 1.76 2aeeA1 LYS 61 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.52 2aeeA1 LYS 61 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2aeeA1 LYS 61 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 2aeeA1 LYS 61 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2aeeA1 ALA 62 H -0.01 0.25 -0.45 -0.55 8.40 7.65 2aeeA1 ALA 62 HA -0.12 0.08 0.51 -0.75 4.34 4.06 2aeeA1 ALA 62 HB3 -0.20 -0.03 0.07 -0.04 1.41 1.21 2aeeA1 HIS 63 H -0.10 0.54 -0.04 -0.55 8.41 8.26 2aeeA1 HIS 63 HA -0.32 0.10 0.59 -0.75 4.63 4.25 2aeeA1 HIS 63 HB2 -0.74 0.05 0.08 -0.04 3.26 2.61 2aeeA1 HIS 63 HB3 -1.24 -0.04 -0.03 -0.04 3.20 1.85 2aeeA1 HIS 63 HD2 -0.21 0.01 -0.02 -0.04 6.97 6.71 2aeeA1 HIS 63 HE1 -0.08 -0.07 -0.01 -0.04 7.75 7.55 2aeeA1 PHE 64 H -0.03 0.65 -0.05 -0.55 8.34 8.36 2aeeA1 PHE 64 HA 0.05 0.15 0.78 -0.75 4.62 4.84 2aeeA1 PHE 64 HB2 0.06 0.01 0.09 -0.04 3.15 3.28 2aeeA1 PHE 64 HB3 0.04 -0.07 0.02 -0.04 3.06 3.01 2aeeA1 PHE 64 HD2 0.07 0.02 -0.13 -0.04 7.28 7.20 2aeeA1 PHE 64 HE2 0.03 0.04 -0.21 -0.04 7.38 7.20 2aeeA1 PHE 64 HZ -0.01 -0.03 -0.20 -0.04 7.32 7.04 2aeeA1 PRO 65 HA 0.06 0.06 0.29 -0.51 4.44 4.34 2aeeA1 PRO 65 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.21 2aeeA1 PRO 65 HB3 0.01 0.17 0.14 -0.04 2.02 2.30 2aeeA1 PRO 65 HG2 0.03 -0.06 0.00 -0.04 2.03 1.96 2aeeA1 PRO 65 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 2aeeA1 PRO 65 HD2 0.03 0.17 -0.14 -0.04 3.68 3.69 2aeeA1 PRO 65 HD3 -0.03 0.26 -0.50 -0.04 3.65 3.34 2aeeA1 GLU 66 H 0.10 0.05 -0.51 -0.55 8.60 7.69 2aeeA1 GLU 66 HA 0.04 0.13 0.41 -0.75 4.29 4.11 2aeeA1 GLU 66 HB2 0.04 -0.01 0.08 -0.04 2.09 2.17 2aeeA1 GLU 66 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.97 2aeeA1 GLU 66 HG2 0.08 0.04 -0.39 -0.04 2.34 2.03 2aeeA1 GLU 66 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.28 2aeeA1 VAL 67 H 0.10 0.43 -0.41 -0.55 8.24 7.81 2aeeA1 VAL 67 HA 0.04 -0.08 0.27 -0.75 4.13 3.61 2aeeA1 VAL 67 HB 0.10 -0.02 0.02 -0.04 2.12 2.18 2aeeA1 VAL 67 HG13 0.09 0.03 -0.12 -0.04 0.97 0.93 2aeeA1 VAL 67 HG23 0.02 -0.05 -0.14 -0.04 0.95 0.74 2aeeA1 GLU 68 H 0.01 0.69 0.41 -0.55 8.60 9.16 2aeeA1 GLU 68 HA 0.02 0.23 0.97 -0.75 4.29 4.75 2aeeA1 GLU 68 HB2 0.00 -0.14 0.21 -0.04 2.09 2.12 2aeeA1 GLU 68 HB3 0.01 -0.05 0.14 -0.04 1.99 2.04 2aeeA1 GLU 68 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2aeeA1 GLU 68 HG3 0.02 0.27 -0.15 -0.04 2.34 2.43 2aeeA1 VAL 69 H -0.00 0.35 0.31 -0.55 8.24 8.34 2aeeA1 VAL 69 HA 0.02 0.27 0.70 -0.75 4.13 4.37 2aeeA1 VAL 69 HB -0.02 0.05 -0.23 -0.04 2.12 1.87 2aeeA1 VAL 69 HG13 -0.04 -0.02 -0.34 -0.04 0.97 0.52 2aeeA1 VAL 69 HG23 -0.05 -0.00 -0.33 -0.04 0.95 0.52 2aeeA1 ILE 70 H 0.06 0.65 0.18 -0.55 8.25 8.58 2aeeA1 ILE 70 HA 0.02 0.18 0.87 -0.75 4.18 4.50 2aeeA1 ILE 70 HB 0.24 0.04 0.19 -0.04 1.89 2.33 2aeeA1 ILE 70 HG12 0.07 0.06 -0.15 -0.04 1.49 1.43 2aeeA1 ILE 70 HG13 0.07 -0.02 -0.19 -0.04 1.21 1.03 2aeeA1 ILE 70 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 2aeeA1 ILE 70 HD13 0.04 0.00 -0.13 -0.04 0.88 0.75 2aeeA1 ALA 71 H -0.02 0.63 0.28 -0.55 8.40 8.73 2aeeA1 ALA 71 HA -0.33 0.38 0.94 -0.75 4.34 4.57 2aeeA1 ALA 71 HB3 -0.10 -0.02 -0.19 -0.04 1.41 1.05 2aeeA1 GLY 72 H -0.20 0.47 0.30 -0.55 8.43 8.45 2aeeA1 GLY 72 HA2 0.09 0.14 0.84 -0.51 4.01 4.57 2aeeA1 GLY 72 HA3 0.24 0.01 0.18 -0.51 4.01 3.92 2aeeA1 THR 73 H 0.05 0.46 0.21 -0.55 8.28 8.46 2aeeA1 THR 73 HA 0.03 0.17 0.63 -0.75 4.39 4.48 2aeeA1 THR 73 HB 0.03 -0.23 0.12 -0.04 4.32 4.20 2aeeA1 THR 73 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2aeeA1 ALA 74 H 0.05 0.65 0.23 -0.55 8.40 8.78 2aeeA1 ALA 74 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2aeeA1 ALA 74 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 2aeeA1 THR 75 H -0.01 0.02 0.18 -0.55 8.28 7.92 2aeeA1 THR 75 HA -0.05 0.08 0.45 -0.75 4.39 4.12 2aeeA1 THR 75 HB -0.02 0.00 0.14 -0.04 4.32 4.41 2aeeA1 THR 75 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.12 2aeeA1 ALA 76 H 0.00 0.08 0.16 -0.55 8.40 8.10 2aeeA1 ALA 76 HA 0.01 0.13 0.30 -0.75 4.34 4.03 2aeeA1 ALA 76 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2aeeA1 GLY 77 H 0.05 0.42 -0.25 -0.55 8.43 8.10 2aeeA1 GLY 77 HA2 0.18 0.04 0.46 -0.51 4.01 4.19 2aeeA1 GLY 77 HA3 0.08 0.09 0.31 -0.51 4.01 3.98 2aeeA1 ILE 78 H 0.02 0.45 -0.30 -0.55 8.25 7.86 2aeeA1 ILE 78 HA 0.20 -0.01 0.30 -0.75 4.18 3.92 2aeeA1 ILE 78 HB -0.09 0.20 0.11 -0.04 1.89 2.08 2aeeA1 ILE 78 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 2aeeA1 ILE 78 HG13 -0.00 0.00 -0.40 -0.04 1.21 0.77 2aeeA1 ILE 78 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.64 2aeeA1 ILE 78 HD13 -0.39 -0.01 -0.03 -0.04 0.88 0.41 2aeeA1 PRO 79 HA -0.19 0.10 0.37 -0.51 4.44 4.20 2aeeA1 PRO 79 HB2 -0.44 0.01 -0.03 -0.04 2.28 1.77 2aeeA1 PRO 79 HB3 -0.20 0.08 0.04 -0.04 2.02 1.90 2aeeA1 PRO 79 HG2 -0.17 0.03 0.05 -0.04 2.03 1.90 2aeeA1 PRO 79 HG3 -0.13 0.06 0.04 -0.04 2.03 1.96 2aeeA1 PRO 79 HD2 -0.07 0.22 -0.20 -0.04 3.68 3.59 2aeeA1 PRO 79 HD3 -0.08 0.24 0.11 -0.04 3.65 3.88 2aeeA1 HIS 80 H -0.26 0.17 -0.28 -0.55 8.41 7.49 2aeeA1 HIS 80 HA -0.05 0.06 0.42 -0.75 4.63 4.31 2aeeA1 HIS 80 HB2 -0.12 0.07 0.01 -0.04 3.26 3.18 2aeeA1 HIS 80 HB3 -0.10 0.01 -0.04 -0.04 3.20 3.02 2aeeA1 HIS 80 HD2 0.03 0.16 0.08 -0.04 6.97 7.20 2aeeA1 HIS 80 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.70 2aeeA1 GLY 81 H 0.00 0.53 -0.15 -0.55 8.43 8.27 2aeeA1 GLY 81 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.68 2aeeA1 GLY 81 HA3 0.21 0.04 0.21 -0.51 4.01 3.96 2aeeA1 ALA 82 H -0.44 0.52 -0.27 -0.55 8.40 7.66 2aeeA1 ALA 82 HA -1.41 0.05 0.39 -0.75 4.34 2.62 2aeeA1 ALA 82 HB3 -0.58 0.01 0.06 -0.04 1.41 0.85 2aeeA1 ILE 83 H -0.22 0.48 -0.08 -0.55 8.25 7.89 2aeeA1 ILE 83 HA -0.10 0.02 0.49 -0.75 4.18 3.83 2aeeA1 ILE 83 HB -0.05 0.08 0.16 -0.04 1.89 2.05 2aeeA1 ILE 83 HG12 -0.07 -0.02 0.03 -0.04 1.49 1.38 2aeeA1 ILE 83 HG13 -0.13 0.06 0.10 -0.04 1.21 1.19 2aeeA1 ILE 83 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2aeeA1 ILE 83 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 2aeeA1 ILE 84 H -0.10 0.53 -0.15 -0.55 8.25 7.98 2aeeA1 ILE 84 HA 0.00 0.00 0.40 -0.75 4.18 3.84 2aeeA1 ILE 84 HB -0.08 0.09 0.06 -0.04 1.89 1.92 2aeeA1 ILE 84 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 2aeeA1 ILE 84 HG13 -0.05 0.00 0.01 -0.04 1.21 1.14 2aeeA1 ILE 84 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 2aeeA1 ILE 84 HD13 -0.72 -0.03 -0.22 -0.04 0.88 -0.14 2aeeA1 ALA 85 H -0.07 0.54 -0.18 -0.55 8.40 8.15 2aeeA1 ALA 85 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2aeeA1 ALA 85 HB3 0.09 0.08 0.05 -0.04 1.41 1.59 2aeeA1 ASP 86 H -0.08 0.51 -0.11 -0.55 8.40 8.18 2aeeA1 ASP 86 HA -0.01 0.03 0.42 -0.75 4.63 4.31 2aeeA1 ASP 86 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.70 2aeeA1 ASP 86 HB3 -0.05 0.07 0.19 -0.04 2.70 2.87 2aeeA1 LYS 87 H -0.01 0.56 -0.10 -0.55 8.42 8.31 2aeeA1 LYS 87 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 2aeeA1 LYS 87 HB2 0.02 0.08 0.15 -0.04 1.87 2.07 2aeeA1 LYS 87 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2aeeA1 LYS 87 HG2 0.01 -0.05 0.01 -0.04 1.46 1.40 2aeeA1 LYS 87 HG3 0.00 0.07 0.04 -0.04 1.46 1.53 2aeeA1 LYS 87 HD2 0.04 -0.02 -0.18 -0.04 1.69 1.48 2aeeA1 LYS 87 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 2aeeA1 LYS 87 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 2aeeA1 LYS 87 HE3 0.04 -0.10 -0.12 -0.04 2.99 2.77 2aeeA1 MET 88 H 0.02 0.44 -0.30 -0.55 8.47 8.07 2aeeA1 MET 88 HA 0.03 0.07 0.49 -0.75 4.52 4.35 2aeeA1 MET 88 HB2 0.04 0.02 0.01 -0.04 2.15 2.17 2aeeA1 MET 88 HB3 0.04 0.00 0.06 -0.04 2.03 2.08 2aeeA1 MET 88 HG2 0.04 -0.04 -0.07 -0.04 2.63 2.52 2aeeA1 MET 88 HG3 0.04 0.11 0.01 -0.04 2.56 2.68 2aeeA1 MET 88 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 2aeeA1 THR 89 H 0.02 0.37 -0.44 -0.55 8.28 7.68 2aeeA1 THR 89 HA 0.02 -0.00 0.30 -0.75 4.39 3.96 2aeeA1 THR 89 HB 0.02 0.09 0.18 -0.04 4.32 4.56 2aeeA1 THR 89 HG23 0.01 -0.04 0.07 -0.04 1.22 1.23 2aeeA1 LEU 90 H 0.03 0.46 -0.05 -0.55 8.37 8.28 2aeeA1 LEU 90 HA 0.03 0.22 0.85 -0.75 4.35 4.71 2aeeA1 LEU 90 HB2 0.05 -0.13 -0.05 -0.04 1.64 1.47 2aeeA1 LEU 90 HB3 0.05 0.05 -0.11 -0.04 1.64 1.59 2aeeA1 LEU 90 HG 0.04 0.14 -0.36 -0.04 1.64 1.41 2aeeA1 LEU 90 HD13 0.05 -0.04 -0.25 -0.04 0.93 0.64 2aeeA1 LEU 90 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 2aeeA1 PRO 91 HA 0.06 -0.02 0.55 -0.51 4.44 4.52 2aeeA1 PRO 91 HB2 0.01 -0.07 0.12 -0.04 2.28 2.31 2aeeA1 PRO 91 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2aeeA1 PRO 91 HG2 0.01 0.10 0.18 -0.04 2.03 2.28 2aeeA1 PRO 91 HG3 0.02 -0.03 0.14 -0.04 2.03 2.12 2aeeA1 PRO 91 HD2 0.03 0.37 0.33 -0.04 3.68 4.36 2aeeA1 PRO 91 HD3 0.02 0.13 0.21 -0.04 3.65 3.98 2aeeA1 PHE 92 H 0.16 0.12 0.25 -0.55 8.34 8.32 2aeeA1 PHE 92 HA 0.00 0.32 0.93 -0.75 4.62 5.12 2aeeA1 PHE 92 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 2aeeA1 PHE 92 HB3 0.02 -0.07 0.10 -0.04 3.06 3.08 2aeeA1 PHE 92 HD2 0.04 0.03 -0.11 -0.04 7.28 7.19 2aeeA1 PHE 92 HE2 0.06 -0.12 -0.20 -0.04 7.38 7.08 2aeeA1 PHE 92 HZ 0.01 -0.15 0.02 -0.04 7.32 7.16 2aeeA1 ALA 93 H -0.77 0.63 0.40 -0.55 8.40 8.11 2aeeA1 ALA 93 HA -0.35 0.17 0.75 -0.75 4.34 4.15 2aeeA1 ALA 93 HB3 -0.23 0.01 -0.09 -0.04 1.41 1.05 2aeeA1 TYR 94 H -0.44 0.58 0.36 -0.55 8.29 8.24 2aeeA1 TYR 94 HA -0.30 0.16 0.72 -0.75 4.56 4.38 2aeeA1 TYR 94 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 2aeeA1 TYR 94 HB3 -0.16 0.01 -0.01 -0.04 2.98 2.78 2aeeA1 TYR 94 HD2 0.03 0.00 -0.24 -0.04 7.15 6.90 2aeeA1 TYR 94 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 2aeeA1 ILE 95 H 0.11 0.44 0.24 -0.55 8.25 8.49 2aeeA1 ILE 95 HA -0.04 0.31 1.02 -0.75 4.18 4.72 2aeeA1 ILE 95 HB 0.00 -0.12 0.10 -0.04 1.89 1.83 2aeeA1 ILE 95 HG12 -0.07 0.04 -0.24 -0.04 1.49 1.18 2aeeA1 ILE 95 HG13 -0.07 -0.11 -0.48 -0.04 1.21 0.51 2aeeA1 ILE 95 HG23 -0.02 0.06 -0.15 -0.04 0.93 0.77 2aeeA1 ILE 95 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.57 2aeeA1 ARG 96 H 0.00 0.80 0.30 -0.55 8.46 9.01 2aeeA1 ARG 96 HA 0.09 -0.09 0.43 -0.75 4.34 4.02 2aeeA1 ARG 96 HB2 0.01 0.12 -0.02 -0.04 1.90 1.98 2aeeA1 ARG 96 HB3 0.05 -0.09 0.16 -0.04 1.80 1.88 2aeeA1 ARG 96 HG2 0.12 -0.14 0.02 -0.04 1.67 1.63 2aeeA1 ARG 96 HG3 -0.02 0.40 0.15 -0.04 1.67 2.16 2aeeA1 ARG 96 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 2aeeA1 ARG 96 HD3 0.00 0.10 0.07 -0.04 3.22 3.36 2aeeA1 SER 97 H 0.03 0.06 0.19 -0.55 8.46 8.19 2aeeA1 SER 97 HA 0.00 0.08 0.55 -0.75 4.49 4.37 2aeeA1 SER 97 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2aeeA1 SER 97 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2aeeA1 LYS 98 H 0.01 0.15 -0.04 -0.55 8.42 7.99 2aeeA1 LYS 98 HA -0.01 0.17 0.55 -0.75 4.32 4.28 2aeeA1 LYS 98 HB2 -0.00 0.12 0.05 -0.04 1.87 1.99 2aeeA1 LYS 98 HB3 -0.00 0.01 -0.08 -0.04 1.79 1.68 2aeeA1 LYS 98 HG2 0.00 -0.21 -0.10 -0.04 1.46 1.12 2aeeA1 LYS 98 HG3 0.00 0.11 -0.10 -0.04 1.46 1.43 2aeeA1 LYS 98 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 2aeeA1 LYS 98 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 2aeeA1 LYS 98 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.85 2aeeA1 LYS 98 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2aeeA1 PRO 99 HA -0.01 0.20 0.43 -0.51 4.44 4.55 2aeeA1 PRO 99 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2aeeA1 PRO 99 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2aeeA1 PRO 99 HG2 -0.01 0.04 -0.06 -0.04 2.03 1.96 2aeeA1 PRO 99 HG3 -0.02 0.00 -0.21 -0.04 2.03 1.77 2aeeA1 PRO 99 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 2aeeA1 PRO 99 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 2aeeA1 LYS 100 H -0.01 0.20 0.15 -0.55 8.42 8.20 2aeeA1 LYS 100 HA 0.00 0.12 0.47 -0.75 4.32 4.16 2aeeA1 LYS 100 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 2aeeA1 LYS 100 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 2aeeA1 LYS 100 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2aeeA1 LYS 100 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 2aeeA1 LYS 100 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2aeeA1 LYS 100 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2aeeA1 LYS 100 HE2 -0.03 0.04 0.02 -0.04 2.99 2.97 2aeeA1 LYS 100 HE3 -0.02 0.03 0.07 -0.04 2.99 3.03 2aeeA1 GLY 105 HA2 -0.03 0.00 0.19 -0.51 4.01 3.66 2aeeA1 GLY 105 HA3 -0.03 -0.00 0.24 -0.51 4.01 3.71 2aeeA1 ASN 106 H -0.04 -0.02 0.27 -0.55 8.53 8.20 2aeeA1 ASN 106 HA -0.04 0.09 0.21 -0.75 4.76 4.26 2aeeA1 ASN 106 HB2 -0.02 -0.16 0.65 -0.04 2.88 3.30 2aeeA1 ASN 106 HB3 -0.02 0.17 -0.70 -0.04 2.79 2.20 2aeeA1 ASN 106 HD21 -0.02 -0.02 0.16 -0.04 7.03 7.11 2aeeA1 ASN 106 HD22 -0.02 0.03 0.33 -0.04 7.74 8.04 2aeeA1 GLN 107 H -0.05 0.05 0.19 -0.55 8.47 8.12 2aeeA1 GLN 107 HA -0.04 0.27 1.02 -0.75 4.36 4.85 2aeeA1 GLN 107 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 2aeeA1 GLN 107 HB3 -0.03 0.01 -0.08 -0.04 2.02 1.88 2aeeA1 GLN 107 HG2 -0.01 -0.03 -0.47 -0.04 2.40 1.85 2aeeA1 GLN 107 HG3 -0.02 -0.04 -0.38 -0.04 2.39 1.91 2aeeA1 GLN 107 HE21 -0.02 -0.03 -0.14 -0.04 6.97 6.74 2aeeA1 GLN 107 HE22 -0.01 0.48 -0.19 -0.04 7.69 7.92 2aeeA1 ILE 108 H -0.08 0.04 0.06 -0.55 8.25 7.73 2aeeA1 ILE 108 HA -0.14 0.16 0.57 -0.75 4.18 4.02 2aeeA1 ILE 108 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 2aeeA1 ILE 108 HG12 -0.07 0.08 -0.06 -0.04 1.49 1.39 2aeeA1 ILE 108 HG13 -0.09 0.01 -0.14 -0.04 1.21 0.96 2aeeA1 ILE 108 HG23 -0.14 0.00 -0.37 -0.04 0.93 0.39 2aeeA1 ILE 108 HD13 -0.07 -0.04 -0.24 -0.04 0.88 0.49 2aeeA1 GLU 109 H -0.40 0.74 0.42 -0.55 8.60 8.82 2aeeA1 GLU 109 HA -0.26 0.20 0.86 -0.75 4.29 4.33 2aeeA1 GLU 109 HB2 -1.67 -0.09 0.12 -0.04 2.09 0.41 2aeeA1 GLU 109 HB3 -0.62 -0.01 0.06 -0.04 1.99 1.37 2aeeA1 GLU 109 HG2 -0.30 0.06 -0.28 -0.04 2.34 1.77 2aeeA1 GLU 109 HG3 -0.38 -0.08 -0.05 -0.04 2.34 1.79 2aeeA1 GLY 110 H -0.17 0.18 0.17 -0.55 8.43 8.06 2aeeA1 GLY 110 HA2 -0.09 0.02 0.34 -0.51 4.01 3.78 2aeeA1 GLY 110 HA3 -0.15 0.20 0.91 -0.51 4.01 4.46 2aeeA1 ARG 111 H -0.07 0.30 0.07 -0.55 8.46 8.22 2aeeA1 ARG 111 HA -0.06 0.18 0.72 -0.75 4.34 4.43 2aeeA1 ARG 111 HB2 -0.04 0.01 -0.06 -0.04 1.90 1.77 2aeeA1 ARG 111 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.79 2aeeA1 ARG 111 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 2aeeA1 ARG 111 HG3 -0.03 0.05 -0.16 -0.04 1.67 1.49 2aeeA1 ARG 111 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2aeeA1 ARG 111 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 2aeeA1 VAL 112 H -0.06 0.30 0.00 -0.55 8.24 7.94 2aeeA1 VAL 112 HA -0.04 0.15 0.78 -0.75 4.13 4.26 2aeeA1 VAL 112 HB -0.06 0.02 -0.06 -0.04 2.12 1.98 2aeeA1 VAL 112 HG13 -0.05 0.03 -0.25 -0.04 0.97 0.67 2aeeA1 VAL 112 HG23 -0.09 -0.02 -0.34 -0.04 0.95 0.46 2aeeA1 LEU 113 H -0.03 0.13 0.05 -0.55 8.37 7.98 2aeeA1 LEU 113 HA -0.02 0.07 0.53 -0.75 4.35 4.17 2aeeA1 LEU 113 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 2aeeA1 LEU 113 HB3 -0.01 0.08 0.03 -0.04 1.64 1.69 2aeeA1 LEU 113 HG -0.02 -0.04 -0.08 -0.04 1.64 1.46 2aeeA1 LEU 113 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2aeeA1 LEU 113 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2aeeA1 LYS 114 H -0.02 0.08 0.15 -0.55 8.42 8.07 2aeeA1 LYS 114 HA -0.02 0.14 0.50 -0.75 4.32 4.18 2aeeA1 LYS 114 HB2 -0.02 0.02 0.16 -0.04 1.87 1.99 2aeeA1 LYS 114 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 2aeeA1 LYS 114 HG2 -0.01 -0.00 -0.17 -0.04 1.46 1.23 2aeeA1 LYS 114 HG3 -0.02 0.08 0.09 -0.04 1.46 1.58 2aeeA1 LYS 114 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2aeeA1 LYS 114 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2aeeA1 LYS 114 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2aeeA1 LYS 114 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 2aeeA1 GLY 115 H -0.02 0.87 0.32 -0.55 8.43 9.05 2aeeA1 GLY 115 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2aeeA1 GLY 115 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 2aeeA1 GLN 116 H -0.02 0.45 -0.35 -0.55 8.47 8.01 2aeeA1 GLN 116 HA -0.01 0.06 0.46 -0.75 4.36 4.11 2aeeA1 GLN 116 HB2 -0.02 0.07 0.02 -0.04 2.15 2.18 2aeeA1 GLN 116 HB3 -0.03 -0.07 -0.03 -0.04 2.02 1.86 2aeeA1 GLN 116 HG2 -0.02 0.00 -0.23 -0.04 2.40 2.11 2aeeA1 GLN 116 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2aeeA1 GLN 116 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2aeeA1 GLN 116 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 2aeeA1 LYS 117 H -0.01 0.15 0.23 -0.55 8.42 8.24 2aeeA1 LYS 117 HA -0.02 0.31 0.59 -0.75 4.32 4.45 2aeeA1 LYS 117 HB2 0.01 0.04 0.25 -0.04 1.87 2.13 2aeeA1 LYS 117 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 2aeeA1 LYS 117 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 2aeeA1 LYS 117 HG3 0.00 0.06 0.10 -0.04 1.46 1.59 2aeeA1 LYS 117 HD2 0.02 0.15 0.05 -0.04 1.69 1.87 2aeeA1 LYS 117 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 2aeeA1 LYS 117 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2aeeA1 LYS 117 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2aeeA1 MET 118 H -0.05 0.72 0.40 -0.55 8.47 8.99 2aeeA1 MET 118 HA -0.05 0.36 0.96 -0.75 4.52 5.03 2aeeA1 MET 118 HB2 -0.05 0.04 -0.26 -0.04 2.15 1.84 2aeeA1 MET 118 HB3 -0.06 -0.05 -0.12 -0.04 2.03 1.75 2aeeA1 MET 118 HG2 -0.07 -0.08 -0.55 -0.04 2.63 1.88 2aeeA1 MET 118 HG3 -0.07 0.05 -0.32 -0.04 2.56 2.18 2aeeA1 MET 118 HE3 -0.08 0.01 -0.25 -0.04 2.10 1.74 2aeeA1 VAL 119 H -0.06 0.58 0.38 -0.55 8.24 8.59 2aeeA1 VAL 119 HA -0.27 0.19 0.99 -0.75 4.13 4.29 2aeeA1 VAL 119 HB -0.03 0.01 0.11 -0.04 2.12 2.17 2aeeA1 VAL 119 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.58 2aeeA1 VAL 119 HG23 -0.21 0.01 -0.11 -0.04 0.95 0.60 2aeeA1 ILE 120 H -0.11 0.62 0.35 -0.55 8.25 8.56 2aeeA1 ILE 120 HA -0.03 0.28 0.84 -0.75 4.18 4.51 2aeeA1 ILE 120 HB -0.02 0.00 0.09 -0.04 1.89 1.93 2aeeA1 ILE 120 HG12 -0.05 0.02 -0.21 -0.04 1.49 1.21 2aeeA1 ILE 120 HG13 -0.06 -0.03 -0.29 -0.04 1.21 0.78 2aeeA1 ILE 120 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 2aeeA1 ILE 120 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.62 2aeeA1 ILE 121 H 0.00 0.73 0.44 -0.55 8.25 8.87 2aeeA1 ILE 121 HA -0.01 0.33 1.04 -0.75 4.18 4.78 2aeeA1 ILE 121 HB -0.03 -0.07 0.16 -0.04 1.89 1.92 2aeeA1 ILE 121 HG12 -0.03 0.11 -0.06 -0.04 1.49 1.47 2aeeA1 ILE 121 HG13 -0.16 -0.03 -0.08 -0.04 1.21 0.90 2aeeA1 ILE 121 HG23 -0.44 -0.03 -0.12 -0.04 0.93 0.30 2aeeA1 ILE 121 HD13 -0.17 0.02 -0.23 -0.04 0.88 0.45 2aeeA1 GLU 122 H 0.09 0.72 0.44 -0.55 8.60 9.30 2aeeA1 GLU 122 HA 0.06 0.05 0.83 -0.75 4.29 4.47 2aeeA1 GLU 122 HB2 0.06 0.06 -0.20 -0.04 2.09 1.97 2aeeA1 GLU 122 HB3 0.07 0.08 -0.15 -0.04 1.99 1.96 2aeeA1 GLU 122 HG2 0.06 -0.02 -0.18 -0.04 2.34 2.16 2aeeA1 GLU 122 HG3 0.03 -0.07 -0.44 -0.04 2.34 1.82 2aeeA1 ASP 123 H 0.04 0.08 0.06 -0.55 8.40 8.03 2aeeA1 ASP 123 HA 0.02 0.15 0.73 -0.75 4.63 4.77 2aeeA1 ASP 123 HB2 0.11 0.20 -0.12 -0.04 2.71 2.86 2aeeA1 ASP 123 HB3 0.04 -0.09 0.13 -0.04 2.70 2.74 2aeeA1 LEU 124 H -0.01 0.11 0.14 -0.55 8.37 8.06 2aeeA1 LEU 124 HA -0.02 0.29 0.77 -0.75 4.35 4.64 2aeeA1 LEU 124 HB2 -0.08 -0.01 -0.11 -0.04 1.64 1.40 2aeeA1 LEU 124 HB3 -0.10 -0.03 0.09 -0.04 1.64 1.57 2aeeA1 LEU 124 HG -0.26 -0.09 -0.55 -0.04 1.64 0.70 2aeeA1 LEU 124 HD13 -0.37 0.03 -0.23 -0.04 0.93 0.32 2aeeA1 LEU 124 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.53 2aeeA1 ILE 125 H -0.09 0.79 0.34 -0.55 8.25 8.73 2aeeA1 ILE 125 HA -0.01 0.05 0.94 -0.75 4.18 4.40 2aeeA1 ILE 125 HB -0.11 -0.07 0.26 -0.04 1.89 1.93 2aeeA1 ILE 125 HG12 -0.05 0.04 -0.10 -0.04 1.49 1.34 2aeeA1 ILE 125 HG13 -0.13 0.08 -0.11 -0.04 1.21 1.00 2aeeA1 ILE 125 HG23 0.06 0.02 -0.24 -0.04 0.93 0.73 2aeeA1 ILE 125 HD13 0.11 0.02 -0.15 -0.04 0.88 0.82 2aeeA1 SER 126 H -0.05 0.08 0.04 -0.55 8.46 7.99 2aeeA1 SER 126 HA 0.03 0.17 0.92 -0.75 4.49 4.85 2aeeA1 SER 126 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 2aeeA1 SER 126 HB3 0.24 0.12 0.11 -0.04 3.93 4.36 2aeeA1 THR 127 H 0.02 0.11 0.17 -0.55 8.28 8.03 2aeeA1 THR 127 HA 0.04 0.20 0.70 -0.75 4.39 4.58 2aeeA1 THR 127 HB 0.01 0.14 0.07 -0.04 4.32 4.50 2aeeA1 THR 127 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 2aeeA1 GLY 128 H 0.04 -0.07 0.01 -0.55 8.43 7.87 2aeeA1 GLY 128 HA2 0.16 -0.02 0.31 -0.51 4.01 3.94 2aeeA1 GLY 128 HA3 0.21 0.32 0.57 -0.51 4.01 4.60 2aeeA1 GLY 129 H -0.02 0.01 -0.37 -0.55 8.43 7.50 2aeeA1 GLY 129 HA2 -0.09 0.19 0.28 -0.51 4.01 3.87 2aeeA1 GLY 129 HA3 -0.04 0.09 0.25 -0.51 4.01 3.80 2aeeA1 SER 130 H -0.02 -0.03 -0.15 -0.55 8.46 7.72 2aeeA1 SER 130 HA -0.02 0.18 0.40 -0.75 4.49 4.29 2aeeA1 SER 130 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.87 2aeeA1 SER 130 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.99 2aeeA1 VAL 131 H 0.01 0.01 -0.15 -0.55 8.24 7.57 2aeeA1 VAL 131 HA 0.01 0.10 0.45 -0.75 4.13 3.94 2aeeA1 VAL 131 HB 0.07 -0.11 -0.00 -0.04 2.12 2.04 2aeeA1 VAL 131 HG13 0.24 0.02 -0.12 -0.04 0.97 1.06 2aeeA1 VAL 131 HG23 0.07 0.03 -0.14 -0.04 0.95 0.87 2aeeA1 LEU 132 H -0.12 0.55 -0.17 -0.55 8.37 8.09 2aeeA1 LEU 132 HA -0.16 0.08 0.49 -0.75 4.35 4.00 2aeeA1 LEU 132 HB2 -0.21 -0.00 0.03 -0.04 1.64 1.42 2aeeA1 LEU 132 HB3 -0.21 0.05 -0.06 -0.04 1.64 1.38 2aeeA1 LEU 132 HG -0.85 -0.06 -0.07 -0.04 1.64 0.62 2aeeA1 LEU 132 HD13 -0.50 -0.02 -0.27 -0.04 0.93 0.10 2aeeA1 LEU 132 HD23 -0.64 0.02 -0.09 -0.04 0.89 0.14 2aeeA1 ASP 133 H -0.07 0.61 -0.10 -0.55 8.40 8.29 2aeeA1 ASP 133 HA -0.05 0.06 0.58 -0.75 4.63 4.46 2aeeA1 ASP 133 HB2 -0.03 0.06 0.16 -0.04 2.71 2.85 2aeeA1 ASP 133 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 2aeeA1 ALA 134 H -0.03 0.41 -0.18 -0.55 8.40 8.05 2aeeA1 ALA 134 HA -0.02 0.08 0.50 -0.75 4.34 4.14 2aeeA1 ALA 134 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 2aeeA1 ALA 135 H -0.04 0.52 -0.21 -0.55 8.40 8.13 2aeeA1 ALA 135 HA -0.04 0.00 0.37 -0.75 4.34 3.92 2aeeA1 ALA 135 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2aeeA1 ALA 136 H -0.05 0.44 -0.24 -0.55 8.40 8.00 2aeeA1 ALA 136 HA -0.04 0.05 0.42 -0.75 4.34 4.02 2aeeA1 ALA 136 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2aeeA1 ALA 137 H -0.04 0.57 -0.15 -0.55 8.40 8.24 2aeeA1 ALA 137 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2aeeA1 ALA 137 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 2aeeA1 ALA 138 H -0.04 0.58 -0.26 -0.55 8.40 8.13 2aeeA1 ALA 138 HA -0.05 -0.03 0.26 -0.75 4.34 3.76 2aeeA1 ALA 138 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 2aeeA1 SER 139 H -0.04 0.58 -0.17 -0.55 8.46 8.29 2aeeA1 SER 139 HA -0.03 0.19 0.51 -0.75 4.49 4.41 2aeeA1 SER 139 HB2 -0.03 0.09 0.16 -0.04 3.95 4.13 2aeeA1 SER 139 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2aeeA1 ARG 140 H -0.03 0.53 -0.12 -0.55 8.46 8.28 2aeeA1 ARG 140 HA -0.02 0.01 0.47 -0.75 4.34 4.04 2aeeA1 ARG 140 HB2 -0.03 0.12 0.18 -0.04 1.90 2.12 2aeeA1 ARG 140 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 2aeeA1 ARG 140 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 2aeeA1 ARG 140 HG3 -0.03 0.13 0.02 -0.04 1.67 1.76 2aeeA1 ARG 140 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2aeeA1 ARG 140 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2aeeA1 GLU 141 H -0.03 0.41 -0.24 -0.55 8.60 8.19 2aeeA1 GLU 141 HA -0.03 0.15 0.73 -0.75 4.29 4.38 2aeeA1 GLU 141 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 2aeeA1 GLU 141 HB3 -0.04 -0.05 0.18 -0.04 1.99 2.03 2aeeA1 GLU 141 HG2 -0.04 0.14 0.08 -0.04 2.34 2.48 2aeeA1 GLU 141 HG3 -0.04 0.06 -0.00 -0.04 2.34 2.32 2aeeA1 GLY 142 H -0.03 0.36 -0.46 -0.55 8.43 7.76 2aeeA1 GLY 142 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 2aeeA1 GLY 142 HA3 -0.03 0.06 0.47 -0.51 4.01 4.00 2aeeA1 ALA 143 H -0.04 0.45 -0.04 -0.55 8.40 8.22 2aeeA1 ALA 143 HA -0.03 0.08 0.40 -0.75 4.34 4.03 2aeeA1 ALA 143 HB3 -0.05 -0.04 -0.29 -0.04 1.41 1.00 2aeeA1 ASP 144 H -0.03 0.71 0.01 -0.55 8.40 8.54 2aeeA1 ASP 144 HA -0.02 0.14 0.77 -0.75 4.63 4.76 2aeeA1 ASP 144 HB2 -0.01 0.01 -0.07 -0.04 2.71 2.60 2aeeA1 ASP 144 HB3 -0.01 0.02 -0.16 -0.04 2.70 2.51 2aeeA1 VAL 145 H -0.03 0.24 -0.05 -0.55 8.24 7.85 2aeeA1 VAL 145 HA -0.08 0.08 0.55 -0.75 4.13 3.93 2aeeA1 VAL 145 HB -0.04 0.05 0.08 -0.04 2.12 2.17 2aeeA1 VAL 145 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.71 2aeeA1 VAL 145 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 2aeeA1 LEU 146 H -0.16 0.77 0.45 -0.55 8.37 8.89 2aeeA1 LEU 146 HA -0.04 0.12 0.63 -0.75 4.35 4.30 2aeeA1 LEU 146 HB2 -0.46 -0.02 0.02 -0.04 1.64 1.14 2aeeA1 LEU 146 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2aeeA1 LEU 146 HG -0.06 0.00 -0.03 -0.04 1.64 1.51 2aeeA1 LEU 146 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.72 2aeeA1 LEU 146 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2aeeA1 GLY 147 H -0.34 0.26 0.22 -0.55 8.43 8.03 2aeeA1 GLY 147 HA2 -0.08 0.03 0.41 -0.51 4.01 3.86 2aeeA1 GLY 147 HA3 -0.41 0.12 0.40 -0.51 4.01 3.61 2aeeA1 VAL 148 H 0.03 0.74 0.34 -0.55 8.24 8.80 2aeeA1 VAL 148 HA -0.01 0.25 1.01 -0.75 4.13 4.62 2aeeA1 VAL 148 HB 0.11 0.01 0.07 -0.04 2.12 2.27 2aeeA1 VAL 148 HG13 0.10 -0.03 -0.25 -0.04 0.97 0.75 2aeeA1 VAL 148 HG23 0.15 -0.01 -0.23 -0.04 0.95 0.81 2aeeA1 VAL 149 H 0.08 0.67 0.34 -0.55 8.24 8.78 2aeeA1 VAL 149 HA 0.11 0.34 0.97 -0.75 4.13 4.79 2aeeA1 VAL 149 HB 0.35 -0.03 0.01 -0.04 2.12 2.41 2aeeA1 VAL 149 HG13 0.20 -0.01 -0.15 -0.04 0.97 0.97 2aeeA1 VAL 149 HG23 0.31 0.01 -0.23 -0.04 0.95 0.99 2aeeA1 ALA 150 H 0.04 0.60 0.36 -0.55 8.40 8.86 2aeeA1 ALA 150 HA 0.21 0.39 1.04 -0.75 4.34 5.23 2aeeA1 ALA 150 HB3 0.01 -0.01 -0.19 -0.04 1.41 1.18 2aeeA1 ILE 151 H 0.08 0.43 0.37 -0.55 8.25 8.57 2aeeA1 ILE 151 HA -0.30 0.05 0.59 -0.75 4.18 3.76 2aeeA1 ILE 151 HB -0.03 0.02 0.15 -0.04 1.89 1.98 2aeeA1 ILE 151 HG12 -0.20 0.02 0.05 -0.04 1.49 1.32 2aeeA1 ILE 151 HG13 0.04 0.12 0.23 -0.04 1.21 1.56 2aeeA1 ILE 151 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2aeeA1 ILE 151 HD13 -0.54 -0.03 0.02 -0.04 0.88 0.28 2aeeA1 PHE 152 H 0.04 0.43 0.16 -0.55 8.34 8.41 2aeeA1 PHE 152 HA -0.08 0.33 0.75 -0.75 4.62 4.86 2aeeA1 PHE 152 HB2 -0.09 0.04 -0.45 -0.04 3.15 2.61 2aeeA1 PHE 152 HB3 -0.12 -0.08 -0.13 -0.04 3.06 2.69 2aeeA1 PHE 152 HD2 -0.12 -0.03 -0.29 -0.04 7.28 6.80 2aeeA1 PHE 152 HE2 0.24 0.04 -0.26 -0.04 7.38 7.36 2aeeA1 PHE 152 HZ 0.16 0.03 -0.22 -0.04 7.32 7.25 2aeeA1 THR 153 H -0.88 0.29 0.25 -0.55 8.28 7.39 2aeeA1 THR 153 HA -0.27 0.23 0.84 -0.75 4.39 4.44 2aeeA1 THR 153 HB -0.19 0.09 -0.00 -0.04 4.32 4.17 2aeeA1 THR 153 HG23 -0.23 0.04 0.06 -0.04 1.22 1.05 2aeeA1 TYR 154 H -0.17 0.58 0.29 -0.55 8.29 8.43 2aeeA1 TYR 154 HA -0.04 0.08 0.69 -0.75 4.56 4.54 2aeeA1 TYR 154 HB2 -0.01 -0.00 0.19 -0.04 3.06 3.19 2aeeA1 TYR 154 HB3 -0.13 0.10 0.14 -0.04 2.98 3.05 2aeeA1 TYR 154 HD2 0.33 -0.02 -0.02 -0.04 7.15 7.39 2aeeA1 TYR 154 HE2 0.22 0.01 -0.11 -0.04 6.85 6.92 2aeeA1 GLU 155 H -0.09 -0.02 -0.40 -0.55 8.60 7.55 2aeeA1 GLU 155 HA -0.07 0.03 0.21 -0.75 4.29 3.71 2aeeA1 GLU 155 HB2 -0.04 0.17 -0.03 -0.04 2.09 2.15 2aeeA1 GLU 155 HB3 -0.04 0.06 0.15 -0.04 1.99 2.12 2aeeA1 GLU 155 HG2 -0.08 0.07 -0.01 -0.04 2.34 2.28 2aeeA1 GLU 155 HG3 -0.08 -0.10 -0.16 -0.04 2.34 1.96 2aeeA1 LEU 156 H -0.01 -0.02 -0.21 -0.55 8.37 7.57 2aeeA1 LEU 156 HA -0.09 0.32 0.43 -0.75 4.35 4.26 2aeeA1 LEU 156 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 2aeeA1 LEU 156 HB3 -0.01 -0.18 -0.02 -0.04 1.64 1.39 2aeeA1 LEU 156 HG -0.08 0.16 0.04 -0.04 1.64 1.71 2aeeA1 LEU 156 HD13 0.06 0.03 -0.03 -0.04 0.93 0.95 2aeeA1 LEU 156 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 2aeeA1 PRO 157 HA -0.01 0.07 0.47 -0.51 4.44 4.46 2aeeA1 PRO 157 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 2aeeA1 PRO 157 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2aeeA1 PRO 157 HG2 -0.04 0.12 0.14 -0.04 2.03 2.22 2aeeA1 PRO 157 HG3 -0.03 0.07 0.14 -0.04 2.03 2.16 2aeeA1 PRO 157 HD2 -0.06 0.06 0.26 -0.04 3.68 3.90 2aeeA1 PRO 157 HD3 -0.08 0.32 0.32 -0.04 3.65 4.17 2aeeA1 LYS 158 H -0.01 0.15 -0.20 -0.55 8.42 7.81 2aeeA1 LYS 158 HA 0.01 0.11 0.45 -0.75 4.32 4.13 2aeeA1 LYS 158 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 2aeeA1 LYS 158 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2aeeA1 LYS 158 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2aeeA1 LYS 158 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 2aeeA1 LYS 158 HD2 0.00 -0.05 0.14 -0.04 1.69 1.75 2aeeA1 LYS 158 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2aeeA1 LYS 158 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2aeeA1 LYS 158 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.92 2aeeA1 ALA 159 H 0.03 0.26 -0.28 -0.55 8.40 7.86 2aeeA1 ALA 159 HA 0.12 0.27 0.48 -0.75 4.34 4.46 2aeeA1 ALA 159 HB3 0.10 0.05 -0.03 -0.04 1.41 1.49 2aeeA1 SER 160 H 0.04 0.30 -0.15 -0.55 8.46 8.11 2aeeA1 SER 160 HA 0.07 0.02 0.37 -0.75 4.49 4.20 2aeeA1 SER 160 HB2 0.02 0.15 0.18 -0.04 3.95 4.25 2aeeA1 SER 160 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2aeeA1 GLN 161 H 0.04 0.50 -0.11 -0.55 8.47 8.35 2aeeA1 GLN 161 HA 0.03 0.03 0.44 -0.75 4.36 4.10 2aeeA1 GLN 161 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 2aeeA1 GLN 161 HB3 0.02 0.10 0.14 -0.04 2.02 2.23 2aeeA1 GLN 161 HG2 0.00 0.01 -0.19 -0.04 2.40 2.18 2aeeA1 GLN 161 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2aeeA1 GLN 161 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2aeeA1 GLN 161 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2aeeA1 ASN 162 H 0.04 0.51 -0.14 -0.55 8.53 8.40 2aeeA1 ASN 162 HA -0.05 0.01 0.41 -0.75 4.76 4.38 2aeeA1 ASN 162 HB2 -0.01 0.11 0.23 -0.04 2.88 3.17 2aeeA1 ASN 162 HB3 -0.19 -0.08 -0.05 -0.04 2.79 2.43 2aeeA1 ASN 162 HD21 -0.02 -0.12 -0.02 -0.04 7.03 6.83 2aeeA1 ASN 162 HD22 -0.02 0.23 0.02 -0.04 7.74 7.92 2aeeA1 PHE 163 H 0.23 0.59 -0.09 -0.55 8.34 8.51 2aeeA1 PHE 163 HA -0.01 0.00 0.45 -0.75 4.62 4.31 2aeeA1 PHE 163 HB2 -0.01 0.04 0.15 -0.04 3.15 3.30 2aeeA1 PHE 163 HB3 -0.00 0.22 0.05 -0.04 3.06 3.28 2aeeA1 PHE 163 HD2 -0.01 0.27 -0.11 -0.04 7.28 7.39 2aeeA1 PHE 163 HE2 -0.02 -0.09 -0.14 -0.04 7.38 7.10 2aeeA1 PHE 163 HZ -0.02 -0.14 -0.10 -0.04 7.32 7.02 2aeeA1 LYS 164 H 0.12 0.57 -0.02 -0.55 8.42 8.53 2aeeA1 LYS 164 HA 0.07 0.03 0.44 -0.75 4.32 4.11 2aeeA1 LYS 164 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 2aeeA1 LYS 164 HB3 0.04 0.04 0.18 -0.04 1.79 2.01 2aeeA1 LYS 164 HG2 0.02 0.03 -0.22 -0.04 1.46 1.25 2aeeA1 LYS 164 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2aeeA1 LYS 164 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2aeeA1 LYS 164 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2aeeA1 LYS 164 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2aeeA1 LYS 164 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2aeeA1 GLU 165 H 0.02 0.64 -0.01 -0.55 8.60 8.70 2aeeA1 GLU 165 HA 0.00 0.03 0.53 -0.75 4.29 4.10 2aeeA1 GLU 165 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 2aeeA1 GLU 165 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2aeeA1 GLU 165 HG2 0.00 -0.03 0.05 -0.04 2.34 2.31 2aeeA1 GLU 165 HG3 0.01 0.08 0.12 -0.04 2.34 2.50 2aeeA1 ALA 166 H -0.03 0.38 -0.34 -0.55 8.40 7.86 2aeeA1 ALA 166 HA -0.04 0.06 0.60 -0.75 4.34 4.20 2aeeA1 ALA 166 HB3 -0.11 -0.03 0.07 -0.04 1.41 1.30 2aeeA1 GLY 167 H 0.02 0.28 -0.35 -0.55 8.43 7.84 2aeeA1 GLY 167 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 2aeeA1 GLY 167 HA3 0.02 0.04 0.46 -0.51 4.01 4.02 2aeeA1 ILE 168 H 0.09 0.47 -0.02 -0.55 8.25 8.25 2aeeA1 ILE 168 HA 0.09 0.21 0.84 -0.75 4.18 4.56 2aeeA1 ILE 168 HB 0.10 -0.08 -0.02 -0.04 1.89 1.85 2aeeA1 ILE 168 HG12 0.02 0.07 -0.15 -0.04 1.49 1.39 2aeeA1 ILE 168 HG13 0.00 0.17 -0.51 -0.04 1.21 0.83 2aeeA1 ILE 168 HG23 0.18 -0.02 -0.24 -0.04 0.93 0.81 2aeeA1 ILE 168 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 2aeeA1 LYS 169 H 0.12 0.29 0.14 -0.55 8.42 8.42 2aeeA1 LYS 169 HA 0.09 0.06 0.60 -0.75 4.32 4.31 2aeeA1 LYS 169 HB2 0.15 0.05 0.08 -0.04 1.87 2.11 2aeeA1 LYS 169 HB3 0.29 0.10 0.18 -0.04 1.79 2.33 2aeeA1 LYS 169 HG2 0.19 -0.05 -0.24 -0.04 1.46 1.32 2aeeA1 LYS 169 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 2aeeA1 LYS 169 HD2 0.11 0.06 -0.00 -0.04 1.69 1.82 2aeeA1 LYS 169 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2aeeA1 LYS 169 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2aeeA1 LYS 169 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2aeeA1 LEU 170 H -0.08 0.21 0.19 -0.55 8.37 8.14 2aeeA1 LEU 170 HA -0.13 0.24 0.97 -0.75 4.35 4.68 2aeeA1 LEU 170 HB2 -1.33 0.01 -0.10 -0.04 1.64 0.18 2aeeA1 LEU 170 HB3 -0.53 -0.01 0.07 -0.04 1.64 1.14 2aeeA1 LEU 170 HG -0.32 -0.04 -0.52 -0.04 1.64 0.72 2aeeA1 LEU 170 HD13 -0.32 0.01 -0.17 -0.04 0.93 0.41 2aeeA1 LEU 170 HD23 -0.72 -0.03 -0.16 -0.04 0.89 -0.06 2aeeA1 ILE 171 H -0.03 0.76 0.37 -0.55 8.25 8.80 2aeeA1 ILE 171 HA -0.18 0.14 0.82 -0.75 4.18 4.21 2aeeA1 ILE 171 HB -0.05 0.01 0.09 -0.04 1.89 1.90 2aeeA1 ILE 171 HG12 -1.19 0.01 -0.04 -0.04 1.49 0.23 2aeeA1 ILE 171 HG13 -0.35 0.11 -0.15 -0.04 1.21 0.77 2aeeA1 ILE 171 HG23 -0.20 -0.01 -0.08 -0.04 0.93 0.60 2aeeA1 ILE 171 HD13 -0.16 0.00 -0.25 -0.04 0.88 0.43 2aeeA1 THR 172 H -0.13 0.25 0.12 -0.55 8.28 7.97 2aeeA1 THR 172 HA -0.09 0.28 0.89 -0.75 4.39 4.71 2aeeA1 THR 172 HB -0.13 0.02 -0.19 -0.04 4.32 3.98 2aeeA1 THR 172 HG23 -0.16 -0.03 -0.33 -0.04 1.22 0.66 2aeeA1 LEU 173 H -0.17 0.46 0.24 -0.55 8.37 8.35 2aeeA1 LEU 173 HA -0.13 0.07 0.40 -0.75 4.35 3.93 2aeeA1 LEU 173 HB2 -0.23 0.11 0.23 -0.04 1.64 1.70 2aeeA1 LEU 173 HB3 -0.20 -0.06 0.02 -0.04 1.64 1.36 2aeeA1 LEU 173 HG -0.65 0.14 -0.03 -0.04 1.64 1.06 2aeeA1 LEU 173 HD13 -0.95 -0.02 -0.00 -0.04 0.93 -0.08 2aeeA1 LEU 173 HD23 -0.22 -0.01 -0.24 -0.04 0.89 0.38 2aeeA1 SER 174 H -0.05 0.46 0.19 -0.55 8.46 8.51 2aeeA1 SER 174 HA -0.01 0.07 0.62 -0.75 4.49 4.42 2aeeA1 SER 174 HB2 0.03 0.06 -0.02 -0.04 3.95 3.99 2aeeA1 SER 174 HB3 0.24 0.02 0.04 -0.04 3.93 4.19 2aeeA1 ASN 175 H 0.07 0.26 0.21 -0.55 8.53 8.53 2aeeA1 ASN 175 HA -0.71 0.04 0.88 -0.75 4.76 4.22 2aeeA1 ASN 175 HB2 -0.15 0.01 0.10 -0.04 2.88 2.79 2aeeA1 ASN 175 HB3 -0.16 0.18 -0.30 -0.04 2.79 2.47 2aeeA1 ASN 175 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.94 2aeeA1 ASN 175 HD22 -0.06 0.12 -0.23 -0.04 7.74 7.53 2aeeA1 TYR 176 H -0.22 0.50 0.25 -0.55 8.29 8.27 2aeeA1 TYR 176 HA 0.26 0.04 0.38 -0.75 4.56 4.48 2aeeA1 TYR 176 HB2 0.01 0.05 0.21 -0.04 3.06 3.29 2aeeA1 TYR 176 HB3 -0.01 0.01 0.00 -0.04 2.98 2.94 2aeeA1 TYR 176 HD2 0.22 -0.05 -0.11 -0.04 7.15 7.17 2aeeA1 TYR 176 HE2 0.02 0.06 -0.09 -0.04 6.85 6.80 2aeeA1 THR 177 H 0.11 0.12 -0.13 -0.55 8.28 7.83 2aeeA1 THR 177 HA 0.05 0.14 0.44 -0.75 4.39 4.27 2aeeA1 THR 177 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 2aeeA1 THR 177 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2aeeA1 GLU 178 H 0.02 0.08 -0.21 -0.55 8.60 7.94 2aeeA1 GLU 178 HA 0.01 0.11 0.45 -0.75 4.29 4.11 2aeeA1 GLU 178 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2aeeA1 GLU 178 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 2aeeA1 GLU 178 HG2 0.01 -0.06 -0.36 -0.04 2.34 1.89 2aeeA1 GLU 178 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2aeeA1 LEU 179 H 0.08 0.46 -0.14 -0.55 8.37 8.22 2aeeA1 LEU 179 HA 0.00 0.05 0.43 -0.75 4.35 4.08 2aeeA1 LEU 179 HB2 0.23 -0.05 0.04 -0.04 1.64 1.82 2aeeA1 LEU 179 HB3 0.20 0.05 0.06 -0.04 1.64 1.91 2aeeA1 LEU 179 HG -0.09 0.01 -0.04 -0.04 1.64 1.47 2aeeA1 LEU 179 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.52 2aeeA1 LEU 179 HD23 -0.05 0.01 -0.28 -0.04 0.89 0.53 2aeeA1 ILE 180 H -0.13 0.60 -0.05 -0.55 8.25 8.11 2aeeA1 ILE 180 HA -0.10 0.05 0.53 -0.75 4.18 3.91 2aeeA1 ILE 180 HB -0.12 -0.02 0.05 -0.04 1.89 1.75 2aeeA1 ILE 180 HG12 -0.14 0.12 0.15 -0.04 1.49 1.57 2aeeA1 ILE 180 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.00 2aeeA1 ILE 180 HG23 -0.56 0.04 -0.01 -0.04 0.93 0.35 2aeeA1 ILE 180 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 2aeeA1 ALA 181 H -0.03 0.37 -0.32 -0.55 8.40 7.88 2aeeA1 ALA 181 HA 0.01 0.04 0.42 -0.75 4.34 4.05 2aeeA1 ALA 181 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 2aeeA1 VAL 182 H -0.00 0.54 -0.06 -0.55 8.24 8.17 2aeeA1 VAL 182 HA 0.02 0.04 0.54 -0.75 4.13 3.98 2aeeA1 VAL 182 HB -0.01 0.11 0.18 -0.04 2.12 2.36 2aeeA1 VAL 182 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 2aeeA1 VAL 182 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 2aeeA1 ALA 183 H -0.01 0.54 -0.23 -0.55 8.40 8.16 2aeeA1 ALA 183 HA 0.16 0.04 0.37 -0.75 4.34 4.16 2aeeA1 ALA 183 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2aeeA1 LYS 184 H 0.03 0.47 -0.28 -0.55 8.42 8.10 2aeeA1 LYS 184 HA 0.05 0.12 0.47 -0.75 4.32 4.20 2aeeA1 LYS 184 HB2 0.03 -0.06 -0.00 -0.04 1.87 1.80 2aeeA1 LYS 184 HB3 0.03 0.11 0.13 -0.04 1.79 2.02 2aeeA1 LYS 184 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.33 2aeeA1 LYS 184 HG3 0.02 0.05 -0.32 -0.04 1.46 1.18 2aeeA1 LYS 184 HD2 0.03 0.24 -0.04 -0.04 1.69 1.87 2aeeA1 LYS 184 HD3 0.03 -0.10 -0.39 -0.04 1.68 1.18 2aeeA1 LYS 184 HE2 0.02 -0.22 0.01 -0.04 2.99 2.76 2aeeA1 LYS 184 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2aeeA1 LEU 185 H 0.04 0.43 -0.15 -0.55 8.37 8.14 2aeeA1 LEU 185 HA 0.02 -0.00 0.36 -0.75 4.35 3.97 2aeeA1 LEU 185 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 2aeeA1 LEU 185 HB3 0.03 0.04 0.19 -0.04 1.64 1.87 2aeeA1 LEU 185 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 2aeeA1 LEU 185 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2aeeA1 LEU 185 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 2aeeA1 GLN 186 H 0.09 0.39 -0.40 -0.55 8.47 8.01 2aeeA1 GLN 186 HA 0.01 0.11 0.62 -0.75 4.36 4.35 2aeeA1 GLN 186 HB2 0.28 0.07 0.09 -0.04 2.15 2.54 2aeeA1 GLN 186 HB3 0.10 -0.03 0.12 -0.04 2.02 2.16 2aeeA1 GLN 186 HG2 0.05 -0.00 -0.01 -0.04 2.40 2.40 2aeeA1 GLN 186 HG3 0.06 -0.06 -0.09 -0.04 2.39 2.26 2aeeA1 GLN 186 HE21 0.03 -0.07 0.01 -0.04 6.97 6.91 2aeeA1 GLN 186 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 2aeeA1 GLY 187 H 0.03 0.32 -0.28 -0.55 8.43 7.96 2aeeA1 GLY 187 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2aeeA1 GLY 187 HA3 -0.08 0.06 0.46 -0.51 4.01 3.94 2aeeA1 TYR 188 H 0.16 0.40 0.02 -0.55 8.29 8.32 2aeeA1 TYR 188 HA 0.01 0.12 0.55 -0.75 4.56 4.48 2aeeA1 TYR 188 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.03 2aeeA1 TYR 188 HB3 0.01 -0.04 0.09 -0.04 2.98 2.99 2aeeA1 TYR 188 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 2aeeA1 TYR 188 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2aeeA1 ILE 189 H 0.09 0.32 -0.20 -0.55 8.25 7.91 2aeeA1 ILE 189 HA 0.06 0.15 0.72 -0.75 4.18 4.36 2aeeA1 ILE 189 HB 0.05 -0.13 -0.02 -0.04 1.89 1.75 2aeeA1 ILE 189 HG12 0.06 -0.05 -0.45 -0.04 1.49 1.01 2aeeA1 ILE 189 HG13 0.04 0.05 -0.36 -0.04 1.21 0.91 2aeeA1 ILE 189 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 2aeeA1 ILE 189 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 2aeeA1 THR 190 H 0.04 0.05 0.13 -0.55 8.28 7.95 2aeeA1 THR 190 HA 0.02 0.31 0.78 -0.75 4.39 4.75 2aeeA1 THR 190 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 2aeeA1 THR 190 HG23 0.02 0.07 0.02 -0.04 1.22 1.28 2aeeA1 ASN 191 H 0.03 0.24 0.16 -0.55 8.53 8.41 2aeeA1 ASN 191 HA 0.05 0.12 0.58 -0.75 4.76 4.75 2aeeA1 ASN 191 HB2 0.02 0.00 0.17 -0.04 2.88 3.03 2aeeA1 ASN 191 HB3 0.02 0.05 -0.01 -0.04 2.79 2.82 2aeeA1 ASN 191 HD21 0.01 0.06 0.02 -0.04 7.03 7.09 2aeeA1 ASN 191 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 2aeeA1 ASP 192 H 0.04 0.12 -0.08 -0.55 8.40 7.93 2aeeA1 ASP 192 HA 0.10 0.13 0.50 -0.75 4.63 4.60 2aeeA1 ASP 192 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 2aeeA1 ASP 192 HB3 0.07 0.08 -0.03 -0.04 2.70 2.79 2aeeA1 GLY 193 H 0.06 0.02 -0.28 -0.55 8.43 7.69 2aeeA1 GLY 193 HA2 0.10 0.08 0.45 -0.51 4.01 4.13 2aeeA1 GLY 193 HA3 0.06 0.02 0.28 -0.51 4.01 3.86 2aeeA1 LEU 194 H 0.07 0.57 -0.15 -0.55 8.37 8.32 2aeeA1 LEU 194 HA 0.03 0.00 0.40 -0.75 4.35 4.04 2aeeA1 LEU 194 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 2aeeA1 LEU 194 HB3 0.07 0.10 0.17 -0.04 1.64 1.94 2aeeA1 LEU 194 HG 0.06 -0.01 -0.24 -0.04 1.64 1.41 2aeeA1 LEU 194 HD13 0.01 0.01 -0.10 -0.04 0.93 0.82 2aeeA1 LEU 194 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2aeeA1 HIS 195 H 0.18 0.58 -0.14 -0.55 8.41 8.48 2aeeA1 HIS 195 HA 0.07 -0.00 0.48 -0.75 4.63 4.42 2aeeA1 HIS 195 HB2 0.05 -0.02 0.12 -0.04 3.26 3.36 2aeeA1 HIS 195 HB3 0.06 0.12 0.19 -0.04 3.20 3.53 2aeeA1 HIS 195 HD2 0.06 0.02 -0.05 -0.04 6.97 6.96 2aeeA1 HIS 195 HE1 0.05 0.00 0.00 -0.04 7.75 7.76 2aeeA1 LEU 196 H 0.14 0.35 -0.31 -0.55 8.37 8.00 2aeeA1 LEU 196 HA 0.08 0.11 0.45 -0.75 4.35 4.24 2aeeA1 LEU 196 HB2 0.20 0.00 0.17 -0.04 1.64 1.97 2aeeA1 LEU 196 HB3 0.54 0.01 0.01 -0.04 1.64 2.15 2aeeA1 LEU 196 HG 0.20 0.02 0.03 -0.04 1.64 1.84 2aeeA1 LEU 196 HD13 0.17 0.01 -0.12 -0.04 0.93 0.95 2aeeA1 LEU 196 HD23 0.17 0.01 0.04 -0.04 0.89 1.06 2aeeA1 LEU 197 H 0.05 0.61 -0.03 -0.55 8.37 8.46 2aeeA1 LEU 197 HA -0.02 -0.00 0.54 -0.75 4.35 4.11 2aeeA1 LEU 197 HB2 0.00 0.13 0.17 -0.04 1.64 1.90 2aeeA1 LEU 197 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.45 2aeeA1 LEU 197 HG -0.06 0.01 0.03 -0.04 1.64 1.58 2aeeA1 LEU 197 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2aeeA1 LEU 197 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 2aeeA1 LYS 198 H 0.06 0.51 -0.27 -0.55 8.42 8.16 2aeeA1 LYS 198 HA 0.15 -0.02 0.49 -0.75 4.32 4.18 2aeeA1 LYS 198 HB2 0.03 0.17 0.16 -0.04 1.87 2.19 2aeeA1 LYS 198 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 2aeeA1 LYS 198 HG2 0.08 -0.09 0.00 -0.04 1.46 1.42 2aeeA1 LYS 198 HG3 0.07 0.17 0.03 -0.04 1.46 1.69 2aeeA1 LYS 198 HD2 0.10 0.00 -0.08 -0.04 1.69 1.67 2aeeA1 LYS 198 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 2aeeA1 LYS 198 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 2aeeA1 LYS 198 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.91 2aeeA1 LYS 199 H -0.02 0.49 -0.06 -0.55 8.42 8.28 2aeeA1 LYS 199 HA 0.03 -0.01 0.53 -0.75 4.32 4.11 2aeeA1 LYS 199 HB2 0.15 0.16 0.26 -0.04 1.87 2.40 2aeeA1 LYS 199 HB3 0.15 -0.02 0.10 -0.04 1.79 1.98 2aeeA1 LYS 199 HG2 -0.07 -0.09 0.07 -0.04 1.46 1.33 2aeeA1 LYS 199 HG3 -0.39 0.19 0.15 -0.04 1.46 1.36 2aeeA1 LYS 199 HD2 -0.32 -0.09 0.01 -0.04 1.69 1.25 2aeeA1 LYS 199 HD3 -0.09 0.11 0.08 -0.04 1.68 1.74 2aeeA1 LYS 199 HE2 0.06 -0.02 0.04 -0.04 2.99 3.04 2aeeA1 LYS 199 HE3 0.04 -0.09 0.01 -0.04 2.99 2.92 2aeeA1 PHE 200 H 0.12 0.57 -0.14 -0.55 8.34 8.34 2aeeA1 PHE 200 HA -0.23 0.09 0.32 -0.75 4.62 4.04 2aeeA1 PHE 200 HB2 -1.06 0.06 0.12 -0.04 3.15 2.22 2aeeA1 PHE 200 HB3 -0.36 0.10 0.14 -0.04 3.06 2.90 2aeeA1 PHE 200 HD2 -1.09 0.05 0.01 -0.04 7.28 6.21 2aeeA1 PHE 200 HE2 -0.59 0.08 0.07 -0.04 7.38 6.90 2aeeA1 PHE 200 HZ -1.42 -0.05 0.01 -0.04 7.32 5.82 2aeeA1 LYS 201 H -0.01 0.39 -0.26 -0.55 8.42 7.98 2aeeA1 LYS 201 HA -0.46 -0.03 0.45 -0.75 4.32 3.53 2aeeA1 LYS 201 HB2 -0.21 -0.04 0.10 -0.04 1.87 1.68 2aeeA1 LYS 201 HB3 -0.03 0.13 0.11 -0.04 1.79 1.97 2aeeA1 LYS 201 HG2 -0.13 0.02 -0.09 -0.04 1.46 1.22 2aeeA1 LYS 201 HG3 -0.30 0.06 0.04 -0.04 1.46 1.22 2aeeA1 LYS 201 HD2 0.11 -0.13 -0.02 -0.04 1.69 1.61 2aeeA1 LYS 201 HD3 0.04 0.02 -0.01 -0.04 1.68 1.70 2aeeA1 LYS 201 HE2 -0.06 0.22 0.06 -0.04 2.99 3.18 2aeeA1 LYS 201 HE3 -0.00 -0.18 0.03 -0.04 2.99 2.79 2aeeA1 GLU 202 H -0.05 0.39 -0.19 -0.55 8.60 8.20 2aeeA1 GLU 202 HA -0.05 -0.03 0.50 -0.75 4.29 3.95 2aeeA1 GLU 202 HB2 0.00 0.23 0.23 -0.04 2.09 2.51 2aeeA1 GLU 202 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.89 2aeeA1 GLU 202 HG2 0.00 -0.07 0.06 -0.04 2.34 2.28 2aeeA1 GLU 202 HG3 0.00 0.08 0.08 -0.04 2.34 2.46 2aeeA1 ASP 203 H -0.10 0.50 -0.29 -0.55 8.40 7.96 2aeeA1 ASP 203 HA -0.06 -0.01 0.72 -0.75 4.63 4.53 2aeeA1 ASP 203 HB2 0.01 0.13 -0.36 -0.04 2.71 2.45 2aeeA1 ASP 203 HB3 0.06 0.05 -0.04 -0.04 2.70 2.73 2aeeA1 GLN 204 H -0.13 0.13 0.15 -0.55 8.47 8.07 2aeeA1 GLN 204 HA -0.33 0.18 0.47 -0.75 4.36 3.92 2aeeA1 GLN 204 HB2 -0.09 -0.06 0.12 -0.04 2.15 2.08 2aeeA1 GLN 204 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 2aeeA1 GLN 204 HG2 -1.53 0.09 0.05 -0.04 2.40 0.97 2aeeA1 GLN 204 HG3 -0.47 0.04 0.07 -0.04 2.39 1.98 2aeeA1 GLN 204 HE21 0.36 -0.12 -0.00 -0.04 6.97 7.17 2aeeA1 GLN 204 HE22 -0.49 0.06 -0.01 -0.04 7.69 7.21 2aeeA1 VAL 205 H 0.07 -0.02 -0.20 -0.55 8.24 7.54 2aeeA1 VAL 205 HA 0.17 0.24 0.91 -0.75 4.13 4.70 2aeeA1 VAL 205 HB 0.08 0.05 0.07 -0.04 2.12 2.27 2aeeA1 VAL 205 HG13 0.04 -0.02 0.03 -0.04 0.97 0.99 2aeeA1 VAL 205 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2aeeA1 ASN 206 H 0.11 0.06 -0.11 -0.55 8.53 8.04 2aeeA1 ASN 206 HA -0.03 0.25 0.77 -0.75 4.76 5.00 2aeeA1 ASN 206 HB2 0.04 -0.00 0.04 -0.04 2.88 2.92 2aeeA1 ASN 206 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 2aeeA1 ASN 206 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 2aeeA1 ASN 206 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 2aeeA1 TRP 207 H 0.33 0.20 -0.38 -0.55 7.97 7.57 2aeeA1 TRP 207 HA -0.01 0.06 0.23 -0.75 4.62 4.15 2aeeA1 TRP 207 HB2 0.06 -0.09 -0.11 -0.04 3.23 3.05 2aeeA1 TRP 207 HB3 0.06 0.33 -0.08 -0.04 3.23 3.49 2aeeA1 TRP 207 HD1 0.12 0.06 -0.22 -0.04 7.22 7.14 2aeeA1 TRP 207 HE1 0.01 0.36 0.07 -0.04 10.20 10.60 2aeeA1 TRP 207 HE3 -0.00 -0.01 -0.13 -0.04 7.59 7.41 2aeeA1 TRP 207 HZ2 -0.20 -0.05 -0.45 -0.04 7.44 6.70 2aeeA1 TRP 207 HZ3 -0.06 -0.02 -0.02 -0.04 7.13 6.98 2aeeA1 TRP 207 HH2 -0.15 0.11 -0.07 -0.04 7.19 7.05 2aeeA1 GLN 208 H -0.57 0.09 -0.45 -0.55 8.47 6.99 2aeeA1 GLN 208 HA -0.55 0.18 0.29 -0.75 4.36 3.52 2aeeA1 GLN 208 HB2 -0.59 0.02 0.01 -0.04 2.15 1.55 2aeeA1 GLN 208 HB3 -0.51 0.01 0.02 -0.04 2.02 1.51 2aeeA1 GLN 208 HG2 -2.14 0.05 -0.11 -0.04 2.40 0.16 2aeeA1 GLN 208 HG3 -2.57 -0.03 -0.11 -0.04 2.39 -0.35 2aeeA1 GLN 208 HE21 -0.26 0.00 -0.01 -0.04 6.97 6.66 2aeeA1 GLN 208 HE22 -0.50 0.02 0.00 -0.04 7.69 7.17