============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 19 1.040 36.858 15.225 68.335 -99.200 -91.000 TRP6 19 1.020 34.803 14.822 67.246 -99.200 -91.000 HIS 21 0.900 43.883 19.255 72.363 -99.200 -91.000 TYR 28 0.840 37.554 20.488 80.744 -99.200 -91.000 PHE 30 1.000 36.743 19.631 68.621 -99.200 -91.000 PHE 46 1.000 31.612 11.248 71.155 -99.200 -91.000 TYR 62 0.840 52.199 31.121 76.071 -99.200 -91.000 TRP 67 1.040 47.297 16.696 69.563 -99.200 -91.000 TRP6 67 1.020 47.084 15.093 71.296 -99.200 -91.000 TYR 68 0.840 51.909 17.836 64.552 -99.200 -91.000 PHE 109 1.000 33.348 4.336 64.738 -99.200 -91.000 PHE 113 1.000 39.386 21.971 64.326 -99.200 -91.000 PHE 121 1.000 43.774 11.734 57.621 -99.200 -91.000 HIS 122 0.900 52.492 8.417 61.876 -99.200 -91.000 PHE 125 1.000 43.512 5.132 57.276 -99.200 -91.000 TRP 128 1.040 44.288 -0.332 65.130 -99.200 -91.000 TRP6 128 1.020 44.838 -0.698 67.414 -99.200 -91.000 TYR 141 0.840 49.101 18.934 57.508 -99.200 -91.000 PHE 145 1.000 48.099 9.204 55.345 -99.200 -91.000 HIS 164 0.900 40.239 20.979 55.071 -99.200 -91.000 TYR 167 0.840 34.676 30.354 51.497 -99.200 -91.000 PHE 180 1.000 38.348 11.882 49.328 -99.200 -91.000 HIS 182 0.900 49.040 10.400 49.591 -99.200 -91.000 TRP 192 1.040 36.014 16.508 49.893 -99.200 -91.000 TRP6 192 1.020 37.835 17.143 51.227 -99.200 -91.000 TYR 195 0.840 30.343 20.195 56.069 -99.200 -91.000 HIS 199 0.900 41.957 25.012 61.028 -99.200 -91.000 HIS 207 0.900 22.070 16.008 60.848 -99.200 -91.000 TRP 212 1.040 30.998 8.178 57.769 -99.200 -91.000 TRP6 212 1.020 32.512 7.323 59.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auoA1 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 1auoA1 MET 1 HB2 0.03 -0.04 0.02 -0.04 2.15 2.12 1auoA1 MET 1 HB3 0.02 -0.04 0.03 -0.04 2.03 2.01 1auoA1 MET 1 HG2 0.04 0.27 -0.30 -0.04 2.63 2.60 1auoA1 MET 1 HG3 0.05 -0.04 -0.03 -0.04 2.56 2.50 1auoA1 MET 1 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 1auoA1 THR 2 H 0.00 0.05 0.04 -0.55 8.28 7.82 1auoA1 THR 2 HA 0.01 0.05 0.74 -0.75 4.39 4.44 1auoA1 THR 2 HB 0.00 -0.03 0.11 -0.04 4.32 4.35 1auoA1 THR 2 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.16 1auoA1 GLU 3 H 0.02 0.07 0.11 -0.55 8.60 8.25 1auoA1 GLU 3 HA 0.03 0.13 0.58 -0.75 4.29 4.27 1auoA1 GLU 3 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1auoA1 GLU 3 HB3 0.02 0.12 0.02 -0.04 1.99 2.11 1auoA1 GLU 3 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 1auoA1 GLU 3 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1auoA1 PRO 4 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1auoA1 PRO 4 HB2 0.04 0.04 -0.16 -0.04 2.28 2.16 1auoA1 PRO 4 HB3 0.07 -0.05 -0.40 -0.04 2.02 1.60 1auoA1 PRO 4 HG2 0.05 0.05 -0.00 -0.04 2.03 2.09 1auoA1 PRO 4 HG3 0.09 -0.03 0.02 -0.04 2.03 2.07 1auoA1 PRO 4 HD2 0.04 0.10 0.16 -0.04 3.68 3.93 1auoA1 PRO 4 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 1auoA1 LEU 5 H -0.03 0.41 0.22 -0.55 8.37 8.42 1auoA1 LEU 5 HA -0.02 0.13 0.72 -0.75 4.35 4.42 1auoA1 LEU 5 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.63 1auoA1 LEU 5 HB3 -0.03 0.03 -0.14 -0.04 1.64 1.46 1auoA1 LEU 5 HG -0.39 -0.02 -0.03 -0.04 1.64 1.16 1auoA1 LEU 5 HD13 -0.39 0.04 -0.03 -0.04 0.93 0.51 1auoA1 LEU 5 HD23 -0.04 0.01 -0.00 -0.04 0.89 0.82 1auoA1 ILE 6 H 0.02 0.29 0.02 -0.55 8.25 8.03 1auoA1 ILE 6 HA 0.05 0.26 0.84 -0.75 4.18 4.57 1auoA1 ILE 6 HB 0.03 -0.04 0.14 -0.04 1.89 1.98 1auoA1 ILE 6 HG12 0.03 0.03 -0.19 -0.04 1.49 1.32 1auoA1 ILE 6 HG13 0.02 0.03 -0.40 -0.04 1.21 0.82 1auoA1 ILE 6 HG23 0.03 0.01 -0.06 -0.04 0.93 0.88 1auoA1 ILE 6 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 1auoA1 LEU 7 H 0.10 0.61 0.20 -0.55 8.37 8.73 1auoA1 LEU 7 HA 0.04 0.09 0.72 -0.75 4.35 4.45 1auoA1 LEU 7 HB2 0.12 -0.05 0.15 -0.04 1.64 1.81 1auoA1 LEU 7 HB3 0.03 0.06 0.04 -0.04 1.64 1.73 1auoA1 LEU 7 HG 0.06 0.00 -0.09 -0.04 1.64 1.56 1auoA1 LEU 7 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1auoA1 LEU 7 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1auoA1 GLN 8 H 0.04 0.12 0.03 -0.55 8.47 8.12 1auoA1 GLN 8 HA 0.05 0.11 0.64 -0.75 4.36 4.41 1auoA1 GLN 8 HB2 0.03 -0.07 0.02 -0.04 2.15 2.09 1auoA1 GLN 8 HB3 0.03 -0.04 0.05 -0.04 2.02 2.01 1auoA1 GLN 8 HG2 0.03 0.38 -0.14 -0.04 2.40 2.62 1auoA1 GLN 8 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1auoA1 GLN 8 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 1auoA1 GLN 8 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1auoA1 PRO 9 HA 0.05 0.06 0.32 -0.51 4.44 4.36 1auoA1 PRO 9 HB2 0.05 0.20 -0.08 -0.04 2.28 2.41 1auoA1 PRO 9 HB3 0.09 0.18 -0.23 -0.04 2.02 2.02 1auoA1 PRO 9 HG2 0.04 0.42 -0.11 -0.04 2.03 2.34 1auoA1 PRO 9 HG3 0.05 -0.10 -0.30 -0.04 2.03 1.63 1auoA1 PRO 9 HD2 0.04 0.02 0.16 -0.04 3.68 3.86 1auoA1 PRO 9 HD3 0.07 0.13 0.18 -0.04 3.65 3.99 1auoA1 ALA 10 H 0.03 0.16 0.14 -0.55 8.40 8.19 1auoA1 ALA 10 HA 0.02 0.02 0.36 -0.75 4.34 3.98 1auoA1 ALA 10 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1auoA1 LYS 11 H 0.03 0.66 0.12 -0.55 8.42 8.67 1auoA1 LYS 11 HA 0.02 0.13 0.75 -0.75 4.32 4.46 1auoA1 LYS 11 HB2 0.02 -0.00 -0.12 -0.04 1.87 1.73 1auoA1 LYS 11 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1auoA1 LYS 11 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1auoA1 LYS 11 HG3 0.01 -0.05 -0.22 -0.04 1.46 1.16 1auoA1 LYS 11 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1auoA1 LYS 11 HD3 0.01 -0.07 -0.07 -0.04 1.68 1.52 1auoA1 LYS 11 HE2 0.01 0.11 -0.06 -0.04 2.99 3.01 1auoA1 LYS 11 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1auoA1 PRO 12 HA 0.02 0.03 0.54 -0.51 4.44 4.51 1auoA1 PRO 12 HB2 0.01 0.01 0.01 -0.04 2.28 2.28 1auoA1 PRO 12 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1auoA1 PRO 12 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1auoA1 PRO 12 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 1auoA1 PRO 12 HD2 0.01 0.05 0.17 -0.04 3.68 3.88 1auoA1 PRO 12 HD3 0.01 0.13 0.11 -0.04 3.65 3.86 1auoA1 ALA 13 H 0.02 0.06 0.15 -0.55 8.40 8.08 1auoA1 ALA 13 HA 0.03 0.15 0.37 -0.75 4.34 4.14 1auoA1 ALA 13 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1auoA1 ASP 14 H 0.03 0.50 0.40 -0.55 8.40 8.78 1auoA1 ASP 14 HA 0.02 0.16 0.68 -0.75 4.63 4.74 1auoA1 ASP 14 HB2 0.02 -0.05 0.21 -0.04 2.71 2.84 1auoA1 ASP 14 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1auoA1 ALA 15 H 0.03 0.28 0.37 -0.55 8.40 8.53 1auoA1 ALA 15 HA 0.05 0.21 0.68 -0.75 4.34 4.52 1auoA1 ALA 15 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.42 1auoA1 CYS 16 H 0.10 0.74 0.35 -0.55 8.50 9.15 1auoA1 CYS 16 HA -0.09 0.26 0.97 -0.75 4.58 4.97 1auoA1 CYS 16 HB2 -0.02 0.03 -0.45 -0.04 2.97 2.49 1auoA1 CYS 16 HB3 -0.04 -0.03 -0.06 -0.04 2.97 2.80 1auoA1 VAL 17 H -0.41 0.65 0.27 -0.55 8.24 8.20 1auoA1 VAL 17 HA -0.02 0.20 0.93 -0.75 4.13 4.48 1auoA1 VAL 17 HB -1.08 -0.05 0.10 -0.04 2.12 1.04 1auoA1 VAL 17 HG13 0.19 -0.02 -0.29 -0.04 0.97 0.81 1auoA1 VAL 17 HG23 -0.30 0.01 -0.16 -0.04 0.95 0.46 1auoA1 ILE 18 H -0.06 0.75 0.31 -0.55 8.25 8.70 1auoA1 ILE 18 HA 0.04 0.23 1.05 -0.75 4.18 4.74 1auoA1 ILE 18 HB -0.11 0.01 0.30 -0.04 1.89 2.05 1auoA1 ILE 18 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.41 1auoA1 ILE 18 HG13 -0.07 -0.00 -0.11 -0.04 1.21 0.99 1auoA1 ILE 18 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1auoA1 ILE 18 HD13 -0.13 0.02 -0.10 -0.04 0.88 0.62 1auoA1 TRP 19 H 0.24 0.80 0.33 -0.55 7.97 8.80 1auoA1 TRP 19 HA -0.09 0.19 0.97 -0.75 4.62 4.94 1auoA1 TRP 19 HB2 0.09 0.03 -0.19 -0.04 3.23 3.12 1auoA1 TRP 19 HB3 0.09 -0.02 0.05 -0.04 3.23 3.31 1auoA1 TRP 19 HD1 -0.32 -0.01 -0.69 -0.04 7.22 6.17 1auoA1 TRP 19 HE1 -1.71 -0.08 -0.24 -0.04 10.20 8.13 1auoA1 TRP 19 HE3 0.27 0.07 -0.17 -0.04 7.59 7.71 1auoA1 TRP 19 HZ2 -0.18 -0.07 -0.16 -0.04 7.44 6.98 1auoA1 TRP 19 HZ3 0.22 0.06 -0.15 -0.04 7.13 7.22 1auoA1 TRP 19 HH2 0.01 -0.02 -0.14 -0.04 7.19 7.00 1auoA1 LEU 20 H -0.12 0.67 0.16 -0.55 8.37 8.53 1auoA1 LEU 20 HA 0.23 0.16 0.49 -0.75 4.35 4.48 1auoA1 LEU 20 HB2 -0.32 0.01 0.11 -0.04 1.64 1.40 1auoA1 LEU 20 HB3 -0.41 0.01 -0.12 -0.04 1.64 1.08 1auoA1 LEU 20 HG -0.55 0.01 -0.13 -0.04 1.64 0.94 1auoA1 LEU 20 HD13 -0.21 0.00 -0.15 -0.04 0.93 0.53 1auoA1 LEU 20 HD23 -1.11 0.01 -0.02 -0.04 0.89 -0.28 1auoA1 HIS 21 H 0.31 0.23 0.14 -0.55 8.41 8.54 1auoA1 HIS 21 HA 0.50 0.04 0.27 -0.75 4.63 4.68 1auoA1 HIS 21 HB2 0.37 -0.11 0.07 -0.04 3.26 3.55 1auoA1 HIS 21 HB3 0.41 0.05 0.02 -0.04 3.20 3.63 1auoA1 HIS 21 HD2 0.25 0.33 -0.06 -0.04 6.97 7.45 1auoA1 HIS 21 HE1 -0.36 -0.02 -0.15 -0.04 7.75 7.18 1auoA1 GLY 22 H 0.66 0.09 0.12 -0.55 8.43 8.75 1auoA1 GLY 22 HA2 0.39 0.04 0.88 -0.51 4.01 4.81 1auoA1 GLY 22 HA3 0.44 -0.01 0.39 -0.51 4.01 4.33 1auoA1 LEU 23 H 0.21 0.00 0.24 -0.55 8.37 8.28 1auoA1 LEU 23 HA 0.07 0.05 0.34 -0.75 4.35 4.05 1auoA1 LEU 23 HB2 0.06 -0.07 0.20 -0.04 1.64 1.79 1auoA1 LEU 23 HB3 0.11 -0.02 0.19 -0.04 1.64 1.87 1auoA1 LEU 23 HG 0.04 0.09 -0.31 -0.04 1.64 1.42 1auoA1 LEU 23 HD13 -0.02 0.03 0.06 -0.04 0.93 0.95 1auoA1 LEU 23 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1auoA1 GLY 24 H 0.03 0.68 0.38 -0.55 8.43 8.98 1auoA1 GLY 24 HA2 -0.00 0.05 0.42 -0.51 4.01 3.97 1auoA1 GLY 24 HA3 0.02 0.01 0.54 -0.51 4.01 4.06 1auoA1 ALA 25 H 0.06 0.32 -0.07 -0.55 8.40 8.16 1auoA1 ALA 25 HA -0.06 0.15 0.80 -0.75 4.34 4.47 1auoA1 ALA 25 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 1auoA1 ASP 26 H -0.16 0.04 0.21 -0.55 8.40 7.94 1auoA1 ASP 26 HA -0.43 0.31 0.98 -0.75 4.63 4.75 1auoA1 ASP 26 HB2 -0.03 -0.03 0.18 -0.04 2.71 2.79 1auoA1 ASP 26 HB3 -0.07 0.15 -0.05 -0.04 2.70 2.68 1auoA1 ARG 27 H -0.11 0.23 0.11 -0.55 8.46 8.14 1auoA1 ARG 27 HA 0.09 0.23 0.33 -0.75 4.34 4.24 1auoA1 ARG 27 HB2 -0.16 0.08 0.07 -0.04 1.90 1.85 1auoA1 ARG 27 HB3 -0.05 0.06 -0.10 -0.04 1.80 1.67 1auoA1 ARG 27 HG2 -0.29 -0.15 0.03 -0.04 1.67 1.22 1auoA1 ARG 27 HG3 -1.02 -0.02 -0.24 -0.04 1.67 0.36 1auoA1 ARG 27 HD2 -0.17 0.06 -0.02 -0.04 3.22 3.04 1auoA1 ARG 27 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 1auoA1 TYR 28 H -0.02 0.00 -0.43 -0.55 8.29 7.29 1auoA1 TYR 28 HA -0.03 0.24 0.96 -0.75 4.56 4.97 1auoA1 TYR 28 HB2 -0.06 -0.04 -0.09 -0.04 3.06 2.83 1auoA1 TYR 28 HB3 -0.07 0.03 -0.05 -0.04 2.98 2.85 1auoA1 TYR 28 HD2 -0.04 -0.03 0.00 -0.04 7.15 7.04 1auoA1 TYR 28 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 1auoA1 ASP 29 H 0.00 0.22 -0.10 -0.55 8.40 7.97 1auoA1 ASP 29 HA -0.13 0.08 0.53 -0.75 4.63 4.35 1auoA1 ASP 29 HB2 -0.06 -0.13 0.22 -0.04 2.71 2.70 1auoA1 ASP 29 HB3 0.05 0.06 0.12 -0.04 2.70 2.88 1auoA1 PHE 30 H 0.07 0.19 -0.39 -0.55 8.34 7.66 1auoA1 PHE 30 HA -0.26 0.18 0.78 -0.75 4.62 4.56 1auoA1 PHE 30 HB2 -0.24 0.10 -0.07 -0.04 3.15 2.91 1auoA1 PHE 30 HB3 -0.84 -0.01 0.02 -0.04 3.06 2.20 1auoA1 PHE 30 HD2 -0.27 -0.02 -0.13 -0.04 7.28 6.83 1auoA1 PHE 30 HE2 0.00 -0.06 -0.11 -0.04 7.38 7.17 1auoA1 PHE 30 HZ -0.85 -0.03 -0.13 -0.04 7.32 6.27 1auoA1 MET 31 H -0.07 0.51 -0.37 -0.55 8.47 7.99 1auoA1 MET 31 HA -0.11 0.04 0.32 -0.75 4.52 4.01 1auoA1 MET 31 HB2 0.03 0.00 0.20 -0.04 2.15 2.34 1auoA1 MET 31 HB3 -0.01 0.07 0.09 -0.04 2.03 2.14 1auoA1 MET 31 HG2 -0.04 -0.04 -0.11 -0.04 2.63 2.40 1auoA1 MET 31 HG3 -0.02 0.00 0.04 -0.04 2.56 2.54 1auoA1 MET 31 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 1auoA1 PRO 32 HA -0.13 0.10 0.42 -0.51 4.44 4.32 1auoA1 PRO 32 HB2 -0.18 -0.00 -0.04 -0.04 2.28 2.02 1auoA1 PRO 32 HB3 -0.12 0.04 0.05 -0.04 2.02 1.94 1auoA1 PRO 32 HG2 -0.15 0.06 0.04 -0.04 2.03 1.94 1auoA1 PRO 32 HG3 -0.10 0.04 0.03 -0.04 2.03 1.95 1auoA1 PRO 32 HD2 -0.22 0.20 -0.08 -0.04 3.68 3.53 1auoA1 PRO 32 HD3 -0.10 0.20 0.09 -0.04 3.65 3.80 1auoA1 VAL 33 H -0.26 0.19 -0.35 -0.55 8.24 7.27 1auoA1 VAL 33 HA -0.20 0.03 0.49 -0.75 4.13 3.69 1auoA1 VAL 33 HB -0.35 0.16 0.03 -0.04 2.12 1.91 1auoA1 VAL 33 HG13 -0.28 -0.01 -0.19 -0.04 0.97 0.44 1auoA1 VAL 33 HG23 -0.14 -0.01 -0.06 -0.04 0.95 0.69 1auoA1 ALA 34 H -0.42 0.54 -0.06 -0.55 8.40 7.92 1auoA1 ALA 34 HA -1.30 0.02 0.34 -0.75 4.34 2.64 1auoA1 ALA 34 HB3 -0.47 0.03 0.07 -0.04 1.41 1.00 1auoA1 GLU 35 H -0.27 0.40 -0.36 -0.55 8.60 7.82 1auoA1 GLU 35 HA -0.18 0.08 0.24 -0.75 4.29 3.68 1auoA1 GLU 35 HB2 -0.13 0.08 0.10 -0.04 2.09 2.09 1auoA1 GLU 35 HB3 -0.10 -0.02 -0.06 -0.04 1.99 1.77 1auoA1 GLU 35 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.19 1auoA1 GLU 35 HG3 -0.12 0.09 0.01 -0.04 2.34 2.28 1auoA1 ALA 36 H -0.19 0.36 -0.15 -0.55 8.40 7.88 1auoA1 ALA 36 HA -0.08 0.04 0.46 -0.75 4.34 4.01 1auoA1 ALA 36 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 1auoA1 LEU 37 H -0.23 0.43 -0.27 -0.55 8.37 7.75 1auoA1 LEU 37 HA -0.03 0.02 0.43 -0.75 4.35 4.01 1auoA1 LEU 37 HB2 -0.38 0.16 0.12 -0.04 1.64 1.49 1auoA1 LEU 37 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.64 1auoA1 LEU 37 HG -0.05 -0.01 -0.03 -0.04 1.64 1.50 1auoA1 LEU 37 HD13 0.20 -0.01 -0.13 -0.04 0.93 0.95 1auoA1 LEU 37 HD23 0.08 0.01 -0.04 -0.04 0.89 0.89 1auoA1 GLN 38 H -0.21 0.51 -0.08 -0.55 8.47 8.15 1auoA1 GLN 38 HA 0.05 0.12 0.32 -0.75 4.36 4.10 1auoA1 GLN 38 HB2 -0.09 0.03 0.08 -0.04 2.15 2.13 1auoA1 GLN 38 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 1auoA1 GLN 38 HG2 0.17 0.15 0.05 -0.04 2.40 2.73 1auoA1 GLN 38 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 1auoA1 GLN 38 HE21 0.16 0.05 -0.45 -0.04 6.97 6.69 1auoA1 GLN 38 HE22 0.26 0.44 0.06 -0.04 7.69 8.40 1auoA1 GLU 39 H -0.04 0.26 -0.76 -0.55 8.60 7.51 1auoA1 GLU 39 HA -0.01 0.04 0.31 -0.75 4.29 3.87 1auoA1 GLU 39 HB2 -0.02 0.31 0.12 -0.04 2.09 2.46 1auoA1 GLU 39 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.87 1auoA1 GLU 39 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.25 1auoA1 GLU 39 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 1auoA1 SER 40 H 0.01 0.39 -0.16 -0.55 8.46 8.15 1auoA1 SER 40 HA 0.01 0.14 0.81 -0.75 4.49 4.69 1auoA1 SER 40 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 1auoA1 SER 40 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.86 1auoA1 LEU 41 H 0.04 0.61 0.12 -0.55 8.37 8.59 1auoA1 LEU 41 HA 0.03 0.10 0.61 -0.75 4.35 4.34 1auoA1 LEU 41 HB2 0.14 0.03 0.01 -0.04 1.64 1.78 1auoA1 LEU 41 HB3 0.08 -0.05 -0.10 -0.04 1.64 1.52 1auoA1 LEU 41 HG 0.06 0.02 -0.03 -0.04 1.64 1.65 1auoA1 LEU 41 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.89 1auoA1 LEU 41 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 1auoA1 LEU 42 H 0.03 0.24 0.14 -0.55 8.37 8.23 1auoA1 LEU 42 HA 0.03 0.11 -0.16 -0.75 4.35 3.59 1auoA1 LEU 42 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 1auoA1 LEU 42 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1auoA1 LEU 42 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1auoA1 LEU 42 HD13 0.02 0.08 -0.26 -0.04 0.93 0.73 1auoA1 LEU 42 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1auoA1 THR 43 H 0.04 0.05 -0.22 -0.55 8.28 7.60 1auoA1 THR 43 HA 0.04 0.33 0.80 -0.75 4.39 4.81 1auoA1 THR 43 HB 0.03 -0.01 0.21 -0.04 4.32 4.50 1auoA1 THR 43 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.01 1auoA1 THR 44 H 0.08 0.42 -0.16 -0.55 8.28 8.07 1auoA1 THR 44 HA 0.03 0.22 0.73 -0.75 4.39 4.62 1auoA1 THR 44 HB 0.14 0.04 -0.02 -0.04 4.32 4.44 1auoA1 THR 44 HG23 -0.12 -0.01 -0.29 -0.04 1.22 0.76 1auoA1 ARG 45 H 0.01 0.50 0.32 -0.55 8.46 8.75 1auoA1 ARG 45 HA 0.11 0.19 0.71 -0.75 4.34 4.60 1auoA1 ARG 45 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1auoA1 ARG 45 HB3 -0.01 -0.02 0.15 -0.04 1.80 1.89 1auoA1 ARG 45 HG2 0.03 -0.03 -0.42 -0.04 1.67 1.21 1auoA1 ARG 45 HG3 0.05 0.09 0.01 -0.04 1.67 1.78 1auoA1 ARG 45 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 1auoA1 ARG 45 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.06 1auoA1 PHE 46 H 0.27 0.39 0.27 -0.55 8.34 8.72 1auoA1 PHE 46 HA 0.08 0.29 1.01 -0.75 4.62 5.25 1auoA1 PHE 46 HB2 0.00 -0.04 0.15 -0.04 3.15 3.22 1auoA1 PHE 46 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.97 1auoA1 PHE 46 HD2 0.04 0.05 -0.15 -0.04 7.28 7.18 1auoA1 PHE 46 HE2 0.22 -0.01 -0.14 -0.04 7.38 7.41 1auoA1 PHE 46 HZ 0.12 -0.03 -0.12 -0.04 7.32 7.25 1auoA1 VAL 47 H 0.04 0.76 0.26 -0.55 8.24 8.74 1auoA1 VAL 47 HA 0.08 0.32 0.82 -0.75 4.13 4.59 1auoA1 VAL 47 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 1auoA1 VAL 47 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1auoA1 VAL 47 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 1auoA1 LEU 48 H 0.08 0.71 0.11 -0.55 8.37 8.72 1auoA1 LEU 48 HA 0.19 0.28 1.00 -0.75 4.35 5.07 1auoA1 LEU 48 HB2 0.04 -0.02 0.17 -0.04 1.64 1.79 1auoA1 LEU 48 HB3 0.07 0.07 0.26 -0.04 1.64 1.99 1auoA1 LEU 48 HG 0.09 -0.06 -0.02 -0.04 1.64 1.60 1auoA1 LEU 48 HD13 0.19 0.03 -0.27 -0.04 0.93 0.85 1auoA1 LEU 48 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.68 1auoA1 PRO 49 HA 0.14 0.09 0.69 -0.51 4.44 4.84 1auoA1 PRO 49 HB2 0.41 0.03 -0.23 -0.04 2.28 2.45 1auoA1 PRO 49 HB3 0.17 0.07 0.00 -0.04 2.02 2.22 1auoA1 PRO 49 HG2 0.18 -0.05 -0.17 -0.04 2.03 1.96 1auoA1 PRO 49 HG3 0.09 0.06 -0.08 -0.04 2.03 2.05 1auoA1 PRO 49 HD2 0.20 0.28 0.07 -0.04 3.68 4.19 1auoA1 PRO 49 HD3 0.12 0.17 -0.28 -0.04 3.65 3.62 1auoA1 GLN 50 H 0.15 0.32 0.02 -0.55 8.47 8.42 1auoA1 GLN 50 HA 0.35 0.08 0.88 -0.75 4.36 4.92 1auoA1 GLN 50 HB2 0.03 -0.13 -0.03 -0.04 2.15 1.98 1auoA1 GLN 50 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1auoA1 GLN 50 HG2 -0.05 0.29 -0.09 -0.04 2.40 2.52 1auoA1 GLN 50 HG3 -0.01 -0.05 0.14 -0.04 2.39 2.43 1auoA1 GLN 50 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1auoA1 GLN 50 HE22 -0.04 0.11 -0.01 -0.04 7.69 7.71 1auoA1 ALA 51 H -0.19 0.07 -0.02 -0.55 8.40 7.71 1auoA1 ALA 51 HA -1.10 0.12 0.50 -0.75 4.34 3.11 1auoA1 ALA 51 HB3 -1.57 0.01 -0.23 -0.04 1.41 -0.42 1auoA1 PRO 52 HA -0.06 0.03 0.51 -0.51 4.44 4.40 1auoA1 PRO 52 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.15 1auoA1 PRO 52 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1auoA1 PRO 52 HG2 0.04 0.01 0.05 -0.04 2.03 2.10 1auoA1 PRO 52 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 1auoA1 PRO 52 HD2 -0.15 0.10 0.14 -0.04 3.68 3.73 1auoA1 PRO 52 HD3 -0.05 0.16 0.20 -0.04 3.65 3.92 1auoA1 THR 53 H -0.04 0.13 0.13 -0.55 8.28 7.95 1auoA1 THR 53 HA -0.05 0.11 0.36 -0.75 4.39 4.05 1auoA1 THR 53 HB -0.02 -0.00 0.08 -0.04 4.32 4.33 1auoA1 THR 53 HG23 -0.02 -0.01 -0.39 -0.04 1.22 0.76 1auoA1 ARG 54 H -0.02 0.58 0.25 -0.55 8.46 8.71 1auoA1 ARG 54 HA -0.01 0.11 0.61 -0.75 4.34 4.30 1auoA1 ARG 54 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 1auoA1 ARG 54 HB3 -0.01 0.05 -0.37 -0.04 1.80 1.43 1auoA1 ARG 54 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.44 1auoA1 ARG 54 HG3 0.02 -0.07 -0.16 -0.04 1.67 1.41 1auoA1 ARG 54 HD2 -0.04 -0.03 -0.30 -0.04 3.22 2.81 1auoA1 ARG 54 HD3 -0.03 0.39 -0.01 -0.04 3.22 3.52 1auoA1 PRO 55 HA 0.03 0.18 -0.07 -0.51 4.44 4.06 1auoA1 PRO 55 HB2 0.02 -0.10 0.03 -0.04 2.28 2.20 1auoA1 PRO 55 HB3 0.02 0.15 0.05 -0.04 2.02 2.20 1auoA1 PRO 55 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1auoA1 PRO 55 HG3 -0.00 0.09 0.04 -0.04 2.03 2.11 1auoA1 PRO 55 HD2 0.01 0.05 0.16 -0.04 3.68 3.87 1auoA1 PRO 55 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1auoA1 VAL 56 H 0.06 0.54 -0.08 -0.55 8.24 8.22 1auoA1 VAL 56 HA 0.04 0.08 0.70 -0.75 4.13 4.19 1auoA1 VAL 56 HB 0.06 0.12 0.16 -0.04 2.12 2.42 1auoA1 VAL 56 HG13 0.04 -0.09 -0.04 -0.04 0.97 0.83 1auoA1 VAL 56 HG23 0.02 0.06 -0.07 -0.04 0.95 0.91 1auoA1 THR 57 H 0.05 0.17 0.05 -0.55 8.28 8.00 1auoA1 THR 57 HA 0.04 0.01 0.40 -0.75 4.39 4.09 1auoA1 THR 57 HB 0.05 0.21 0.30 -0.04 4.32 4.83 1auoA1 THR 57 HG23 0.03 0.02 -0.01 -0.04 1.22 1.23 1auoA1 ILE 58 H 0.04 0.40 0.02 -0.55 8.25 8.16 1auoA1 ILE 58 HA 0.03 0.10 0.31 -0.75 4.18 3.87 1auoA1 ILE 58 HB 0.03 0.03 0.03 -0.04 1.89 1.93 1auoA1 ILE 58 HG12 0.05 0.01 -0.00 -0.04 1.49 1.50 1auoA1 ILE 58 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.09 1auoA1 ILE 58 HG23 0.04 0.02 -0.35 -0.04 0.93 0.60 1auoA1 ILE 58 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1auoA1 ASN 59 H 0.04 0.28 -0.75 -0.55 8.53 7.56 1auoA1 ASN 59 HA 0.02 0.22 0.86 -0.75 4.76 5.11 1auoA1 ASN 59 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 1auoA1 ASN 59 HB3 0.02 0.00 0.21 -0.04 2.79 2.98 1auoA1 ASN 59 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.90 1auoA1 ASN 59 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1auoA1 GLY 60 H 0.04 0.53 -0.08 -0.55 8.43 8.37 1auoA1 GLY 60 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1auoA1 GLY 60 HA3 0.06 0.08 0.46 -0.51 4.01 4.11 1auoA1 GLY 61 H 0.06 0.31 -0.06 -0.55 8.43 8.20 1auoA1 GLY 61 HA2 0.05 -0.13 -0.02 -0.51 4.01 3.39 1auoA1 GLY 61 HA3 0.03 0.11 0.63 -0.51 4.01 4.27 1auoA1 TYR 62 H 0.17 0.33 -0.44 -0.55 8.29 7.79 1auoA1 TYR 62 HA -0.00 0.02 0.40 -0.75 4.56 4.22 1auoA1 TYR 62 HB2 0.00 0.29 0.18 -0.04 3.06 3.49 1auoA1 TYR 62 HB3 0.00 -0.10 0.06 -0.04 2.98 2.89 1auoA1 TYR 62 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.91 1auoA1 TYR 62 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 1auoA1 GLU 63 H -0.22 0.13 0.15 -0.55 8.60 8.12 1auoA1 GLU 63 HA 0.03 0.24 0.47 -0.75 4.29 4.27 1auoA1 GLU 63 HB2 -0.12 -0.02 0.05 -0.04 2.09 1.96 1auoA1 GLU 63 HB3 -0.04 0.00 -0.28 -0.04 1.99 1.64 1auoA1 GLU 63 HG2 -0.02 -0.06 -0.28 -0.04 2.34 1.94 1auoA1 GLU 63 HG3 -0.04 0.09 -0.12 -0.04 2.34 2.23 1auoA1 MET 64 H 0.03 0.52 0.28 -0.55 8.47 8.75 1auoA1 MET 64 HA 0.06 0.14 0.74 -0.75 4.52 4.71 1auoA1 MET 64 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 1auoA1 MET 64 HB3 0.19 0.05 -0.37 -0.04 2.03 1.86 1auoA1 MET 64 HG2 0.11 0.16 -0.13 -0.04 2.63 2.73 1auoA1 MET 64 HG3 0.02 -0.02 -0.28 -0.04 2.56 2.24 1auoA1 MET 64 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.92 1auoA1 PRO 65 HA -0.12 0.32 0.31 -0.51 4.44 4.44 1auoA1 PRO 65 HB2 -0.08 0.07 0.13 -0.04 2.28 2.35 1auoA1 PRO 65 HB3 -0.13 0.08 0.01 -0.04 2.02 1.94 1auoA1 PRO 65 HG2 -0.10 0.01 -0.04 -0.04 2.03 1.86 1auoA1 PRO 65 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.93 1auoA1 PRO 65 HD2 -0.03 0.09 0.08 -0.04 3.68 3.77 1auoA1 PRO 65 HD3 -0.01 0.11 0.16 -0.04 3.65 3.88 1auoA1 SER 66 H -0.24 0.67 0.16 -0.55 8.46 8.50 1auoA1 SER 66 HA -0.22 -0.08 0.81 -0.75 4.49 4.25 1auoA1 SER 66 HB2 -0.06 0.03 -0.29 -0.04 3.95 3.59 1auoA1 SER 66 HB3 -0.06 0.16 -0.08 -0.04 3.93 3.90 1auoA1 TRP 67 H -0.21 0.09 0.09 -0.55 7.97 7.39 1auoA1 TRP 67 HA -0.02 0.14 0.41 -0.75 4.62 4.40 1auoA1 TRP 67 HB2 -0.26 -0.03 0.00 -0.04 3.23 2.90 1auoA1 TRP 67 HB3 0.04 0.03 0.03 -0.04 3.23 3.29 1auoA1 TRP 67 HD1 -0.13 -0.17 -0.17 -0.04 7.22 6.70 1auoA1 TRP 67 HE1 -0.45 0.53 -0.02 -0.04 10.20 10.22 1auoA1 TRP 67 HE3 -0.00 0.01 0.06 -0.04 7.59 7.61 1auoA1 TRP 67 HZ2 -0.36 -0.02 -0.16 -0.04 7.44 6.85 1auoA1 TRP 67 HZ3 -0.00 0.08 -0.04 -0.04 7.13 7.12 1auoA1 TRP 67 HH2 -0.02 0.05 -0.41 -0.04 7.19 6.77 1auoA1 TYR 68 H -0.17 0.18 -0.16 -0.55 8.29 7.58 1auoA1 TYR 68 HA 0.09 0.05 0.36 -0.75 4.56 4.30 1auoA1 TYR 68 HB2 0.06 0.02 0.13 -0.04 3.06 3.23 1auoA1 TYR 68 HB3 0.08 0.13 -0.09 -0.04 2.98 3.06 1auoA1 TYR 68 HD2 0.10 0.16 -0.35 -0.04 7.15 7.02 1auoA1 TYR 68 HE2 0.07 0.05 -0.05 -0.04 6.85 6.88 1auoA1 ASP 69 H 0.18 0.06 0.17 -0.55 8.40 8.27 1auoA1 ASP 69 HA 0.08 0.14 0.53 -0.75 4.63 4.63 1auoA1 ASP 69 HB2 0.08 0.09 0.14 -0.04 2.71 2.99 1auoA1 ASP 69 HB3 0.10 -0.09 0.06 -0.04 2.70 2.72 1auoA1 ILE 70 H 0.08 0.15 0.26 -0.55 8.25 8.20 1auoA1 ILE 70 HA 0.16 0.28 0.87 -0.75 4.18 4.73 1auoA1 ILE 70 HB 0.08 -0.08 0.16 -0.04 1.89 2.01 1auoA1 ILE 70 HG12 0.27 0.05 0.00 -0.04 1.49 1.77 1auoA1 ILE 70 HG13 0.13 0.02 -0.31 -0.04 1.21 1.01 1auoA1 ILE 70 HG23 0.10 -0.00 -0.00 -0.04 0.93 0.98 1auoA1 ILE 70 HD13 0.05 -0.01 0.03 -0.04 0.88 0.91 1auoA1 LYS 71 H 0.08 0.93 0.33 -0.55 8.42 9.21 1auoA1 LYS 71 HA 0.05 0.05 0.87 -0.75 4.32 4.54 1auoA1 LYS 71 HB2 0.05 0.05 -0.05 -0.04 1.87 1.88 1auoA1 LYS 71 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 1auoA1 LYS 71 HG2 0.06 -0.08 -0.35 -0.04 1.46 1.06 1auoA1 LYS 71 HG3 0.07 0.05 -0.36 -0.04 1.46 1.18 1auoA1 LYS 71 HD2 0.04 0.04 -0.10 -0.04 1.69 1.63 1auoA1 LYS 71 HD3 0.05 -0.06 -0.20 -0.04 1.68 1.42 1auoA1 LYS 71 HE2 0.03 0.02 -0.14 -0.04 2.99 2.86 1auoA1 LYS 71 HE3 0.04 -0.02 -0.36 -0.04 2.99 2.61 1auoA1 ALA 72 H 0.06 0.26 0.22 -0.55 8.40 8.39 1auoA1 ALA 72 HA 0.03 0.08 0.60 -0.75 4.34 4.30 1auoA1 ALA 72 HB3 0.03 0.07 -0.01 -0.04 1.41 1.45 1auoA1 MET 73 H 0.02 0.16 0.16 -0.55 8.47 8.26 1auoA1 MET 73 HA 0.01 0.13 0.89 -0.75 4.52 4.80 1auoA1 MET 73 HB2 0.01 -0.00 0.15 -0.04 2.15 2.27 1auoA1 MET 73 HB3 -0.00 0.05 0.01 -0.04 2.03 2.05 1auoA1 MET 73 HG2 0.02 -0.06 -0.04 -0.04 2.63 2.51 1auoA1 MET 73 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1auoA1 MET 73 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1auoA1 SER 74 H 0.01 0.13 0.11 -0.55 8.46 8.16 1auoA1 SER 74 HA 0.00 0.19 0.59 -0.75 4.49 4.52 1auoA1 SER 74 HB2 0.00 -0.04 0.00 -0.04 3.95 3.88 1auoA1 SER 74 HB3 0.00 0.05 -0.03 -0.04 3.93 3.90 1auoA1 PRO 75 HA -0.00 0.07 0.36 -0.51 4.44 4.36 1auoA1 PRO 75 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 1auoA1 PRO 75 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1auoA1 PRO 75 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 1auoA1 PRO 75 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1auoA1 PRO 75 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 1auoA1 PRO 75 HD3 0.01 0.20 0.53 -0.04 3.65 4.35 1auoA1 ALA 76 H 0.01 0.21 -0.14 -0.55 8.40 7.94 1auoA1 ALA 76 HA 0.01 0.17 0.85 -0.75 4.34 4.62 1auoA1 ALA 76 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1auoA1 ARG 77 H 0.00 0.00 -0.00 -0.55 8.46 7.91 1auoA1 ARG 77 HA 0.03 0.26 0.55 -0.75 4.34 4.43 1auoA1 ARG 77 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 1auoA1 ARG 77 HB3 -0.02 0.09 0.15 -0.04 1.80 1.98 1auoA1 ARG 77 HG2 0.06 -0.02 0.15 -0.04 1.67 1.82 1auoA1 ARG 77 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 1auoA1 ARG 77 HD2 -0.13 0.03 0.08 -0.04 3.22 3.16 1auoA1 ARG 77 HD3 -0.03 0.00 0.15 -0.04 3.22 3.31 1auoA1 SER 78 H 0.05 0.29 0.25 -0.55 8.46 8.51 1auoA1 SER 78 HA 0.05 0.15 0.75 -0.75 4.49 4.68 1auoA1 SER 78 HB2 0.03 0.13 -0.02 -0.04 3.95 4.05 1auoA1 SER 78 HB3 0.04 -0.16 0.10 -0.04 3.93 3.87 1auoA1 ILE 79 H 0.04 0.25 0.15 -0.55 8.25 8.14 1auoA1 ILE 79 HA 0.12 0.16 0.93 -0.75 4.18 4.63 1auoA1 ILE 79 HB 0.09 0.07 0.04 -0.04 1.89 2.04 1auoA1 ILE 79 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.44 1auoA1 ILE 79 HG13 -0.09 -0.10 -0.42 -0.04 1.21 0.55 1auoA1 ILE 79 HG23 0.22 -0.00 -0.24 -0.04 0.93 0.86 1auoA1 ILE 79 HD13 -0.42 0.01 -0.15 -0.04 0.88 0.28 1auoA1 SER 80 H 0.16 0.51 0.19 -0.55 8.46 8.78 1auoA1 SER 80 HA 0.04 0.14 0.84 -0.75 4.49 4.75 1auoA1 SER 80 HB2 0.09 0.09 0.18 -0.04 3.95 4.27 1auoA1 SER 80 HB3 0.14 -0.16 0.32 -0.04 3.93 4.19 1auoA1 LEU 81 H -0.01 0.28 0.20 -0.55 8.37 8.30 1auoA1 LEU 81 HA -0.14 0.12 0.26 -0.75 4.35 3.83 1auoA1 LEU 81 HB2 -0.04 0.07 0.12 -0.04 1.64 1.75 1auoA1 LEU 81 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 1auoA1 LEU 81 HG -0.11 -0.02 0.04 -0.04 1.64 1.51 1auoA1 LEU 81 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 1auoA1 LEU 81 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 1auoA1 GLU 82 H 0.00 0.04 -0.06 -0.55 8.60 8.04 1auoA1 GLU 82 HA 0.00 0.16 0.48 -0.75 4.29 4.19 1auoA1 GLU 82 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1auoA1 GLU 82 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1auoA1 GLU 82 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 1auoA1 GLU 82 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1auoA1 GLU 83 H 0.06 0.00 -0.24 -0.55 8.60 7.87 1auoA1 GLU 83 HA 0.08 0.13 0.55 -0.75 4.29 4.30 1auoA1 GLU 83 HB2 0.16 -0.10 0.26 -0.04 2.09 2.37 1auoA1 GLU 83 HB3 0.15 0.17 0.15 -0.04 1.99 2.42 1auoA1 GLU 83 HG2 0.07 0.09 0.02 -0.04 2.34 2.48 1auoA1 GLU 83 HG3 0.07 -0.09 0.05 -0.04 2.34 2.33 1auoA1 LEU 84 H 0.01 0.23 -0.27 -0.55 8.37 7.80 1auoA1 LEU 84 HA 0.19 0.14 0.06 -0.75 4.35 3.98 1auoA1 LEU 84 HB2 -0.34 0.00 0.03 -0.04 1.64 1.30 1auoA1 LEU 84 HB3 -0.24 0.10 0.10 -0.04 1.64 1.55 1auoA1 LEU 84 HG -0.13 -0.04 -0.11 -0.04 1.64 1.32 1auoA1 LEU 84 HD13 -0.56 -0.00 -0.11 -0.04 0.93 0.22 1auoA1 LEU 84 HD23 -0.48 0.01 -0.21 -0.04 0.89 0.17 1auoA1 GLU 85 H -0.05 0.36 -0.21 -0.55 8.60 8.15 1auoA1 GLU 85 HA -0.09 0.05 0.37 -0.75 4.29 3.86 1auoA1 GLU 85 HB2 0.00 0.07 0.15 -0.04 2.09 2.28 1auoA1 GLU 85 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 1auoA1 GLU 85 HG2 -0.28 -0.09 0.02 -0.04 2.34 1.95 1auoA1 GLU 85 HG3 -0.08 0.33 0.15 -0.04 2.34 2.70 1auoA1 VAL 86 H 0.05 0.32 -0.24 -0.55 8.24 7.81 1auoA1 VAL 86 HA 0.06 0.04 0.40 -0.75 4.13 3.88 1auoA1 VAL 86 HB 0.09 0.13 0.20 -0.04 2.12 2.50 1auoA1 VAL 86 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.89 1auoA1 VAL 86 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 1auoA1 SER 87 H 0.14 0.56 0.00 -0.55 8.46 8.62 1auoA1 SER 87 HA 0.23 0.01 0.51 -0.75 4.49 4.50 1auoA1 SER 87 HB2 0.19 0.13 0.20 -0.04 3.95 4.43 1auoA1 SER 87 HB3 0.15 -0.11 0.05 -0.04 3.93 3.98 1auoA1 ALA 88 H 0.04 0.53 -0.24 -0.55 8.40 8.18 1auoA1 ALA 88 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 1auoA1 ALA 88 HB3 0.12 0.03 0.09 -0.04 1.41 1.60 1auoA1 LYS 89 H 0.07 0.45 -0.23 -0.55 8.42 8.16 1auoA1 LYS 89 HA 0.08 0.01 0.36 -0.75 4.32 4.01 1auoA1 LYS 89 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 1auoA1 LYS 89 HB3 0.07 0.12 0.25 -0.04 1.79 2.19 1auoA1 LYS 89 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1auoA1 LYS 89 HG3 0.06 -0.02 -0.12 -0.04 1.46 1.33 1auoA1 LYS 89 HD2 0.07 -0.01 0.07 -0.04 1.69 1.78 1auoA1 LYS 89 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 1auoA1 LYS 89 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 1auoA1 LYS 89 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1auoA1 MET 90 H 0.07 0.55 -0.10 -0.55 8.47 8.44 1auoA1 MET 90 HA 0.07 -0.01 0.33 -0.75 4.52 4.16 1auoA1 MET 90 HB2 0.12 0.27 0.25 -0.04 2.15 2.75 1auoA1 MET 90 HB3 0.13 -0.06 0.02 -0.04 2.03 2.08 1auoA1 MET 90 HG2 0.10 -0.05 0.05 -0.04 2.63 2.70 1auoA1 MET 90 HG3 0.12 0.20 0.08 -0.04 2.56 2.92 1auoA1 MET 90 HE3 0.09 -0.01 -0.02 -0.04 2.10 2.12 1auoA1 VAL 91 H -0.01 0.46 -0.26 -0.55 8.24 7.89 1auoA1 VAL 91 HA -0.05 -0.01 0.19 -0.75 4.13 3.51 1auoA1 VAL 91 HB -0.11 0.12 0.13 -0.04 2.12 2.22 1auoA1 VAL 91 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.64 1auoA1 VAL 91 HG23 -0.23 0.01 -0.03 -0.04 0.95 0.66 1auoA1 THR 92 H 0.02 0.46 -0.15 -0.55 8.28 8.06 1auoA1 THR 92 HA -0.06 0.00 0.34 -0.75 4.39 3.92 1auoA1 THR 92 HB 0.11 0.17 0.19 -0.04 4.32 4.76 1auoA1 THR 92 HG23 0.36 -0.02 -0.07 -0.04 1.22 1.45 1auoA1 ASP 93 H 0.05 0.55 -0.11 -0.55 8.40 8.35 1auoA1 ASP 93 HA 0.07 0.00 0.47 -0.75 4.63 4.42 1auoA1 ASP 93 HB2 0.04 0.20 0.19 -0.04 2.71 3.11 1auoA1 ASP 93 HB3 0.04 -0.06 0.05 -0.04 2.70 2.68 1auoA1 LEU 94 H 0.00 0.47 -0.17 -0.55 8.37 8.13 1auoA1 LEU 94 HA 0.00 -0.01 0.46 -0.75 4.35 4.05 1auoA1 LEU 94 HB2 -0.04 0.18 0.17 -0.04 1.64 1.92 1auoA1 LEU 94 HB3 -0.05 -0.03 -0.18 -0.04 1.64 1.34 1auoA1 LEU 94 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 1auoA1 LEU 94 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1auoA1 LEU 94 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1auoA1 ILE 95 H -0.13 0.58 0.01 -0.55 8.25 8.16 1auoA1 ILE 95 HA -0.19 0.04 0.59 -0.75 4.18 3.87 1auoA1 ILE 95 HB -0.44 0.11 0.11 -0.04 1.89 1.63 1auoA1 ILE 95 HG12 -0.43 -0.03 0.01 -0.04 1.49 0.99 1auoA1 ILE 95 HG13 -0.35 0.23 0.02 -0.04 1.21 1.07 1auoA1 ILE 95 HG23 -0.69 -0.01 -0.06 -0.04 0.93 0.13 1auoA1 ILE 95 HD13 -1.16 -0.01 -0.05 -0.04 0.88 -0.38 1auoA1 GLU 96 H 0.03 0.51 -0.20 -0.55 8.60 8.38 1auoA1 GLU 96 HA 0.11 0.00 0.37 -0.75 4.29 4.02 1auoA1 GLU 96 HB2 0.08 0.16 0.18 -0.04 2.09 2.47 1auoA1 GLU 96 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.95 1auoA1 GLU 96 HG2 0.27 0.18 0.08 -0.04 2.34 2.83 1auoA1 GLU 96 HG3 0.14 -0.05 0.01 -0.04 2.34 2.40 1auoA1 ALA 97 H 0.02 0.61 -0.03 -0.55 8.40 8.44 1auoA1 ALA 97 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 1auoA1 ALA 97 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 1auoA1 GLN 98 H -0.02 0.43 -0.43 -0.55 8.47 7.90 1auoA1 GLN 98 HA -0.00 -0.01 0.05 -0.75 4.36 3.65 1auoA1 GLN 98 HB2 -0.06 0.14 0.15 -0.04 2.15 2.35 1auoA1 GLN 98 HB3 -0.03 -0.06 -0.09 -0.04 2.02 1.80 1auoA1 GLN 98 HG2 -0.04 0.31 0.08 -0.04 2.40 2.71 1auoA1 GLN 98 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.17 1auoA1 GLN 98 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 1auoA1 GLN 98 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.62 1auoA1 LYS 99 H 0.00 0.54 0.01 -0.55 8.42 8.42 1auoA1 LYS 99 HA 0.01 0.36 0.61 -0.75 4.32 4.55 1auoA1 LYS 99 HB2 0.06 0.08 0.13 -0.04 1.87 2.09 1auoA1 LYS 99 HB3 0.05 -0.09 -0.04 -0.04 1.79 1.67 1auoA1 LYS 99 HG2 0.05 -0.09 0.07 -0.04 1.46 1.45 1auoA1 LYS 99 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1auoA1 LYS 99 HD2 0.26 -0.03 -0.04 -0.04 1.69 1.85 1auoA1 LYS 99 HD3 0.17 -0.01 -0.05 -0.04 1.68 1.76 1auoA1 LYS 99 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 1auoA1 LYS 99 HE3 0.13 -0.08 0.02 -0.04 2.99 3.03 1auoA1 ARG 100 H 0.02 0.53 -0.22 -0.55 8.46 8.24 1auoA1 ARG 100 HA 0.02 0.01 0.52 -0.75 4.34 4.13 1auoA1 ARG 100 HB2 0.02 0.23 0.15 -0.04 1.90 2.26 1auoA1 ARG 100 HB3 0.02 -0.08 0.07 -0.04 1.80 1.76 1auoA1 ARG 100 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 1auoA1 ARG 100 HG3 0.03 0.32 0.07 -0.04 1.67 2.05 1auoA1 ARG 100 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1auoA1 ARG 100 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1auoA1 THR 101 H 0.01 0.32 -0.38 -0.55 8.28 7.68 1auoA1 THR 101 HA 0.01 0.04 0.43 -0.75 4.39 4.12 1auoA1 THR 101 HB 0.01 -0.07 0.10 -0.04 4.32 4.32 1auoA1 THR 101 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 1auoA1 GLY 102 H 0.01 0.42 -0.66 -0.55 8.43 7.65 1auoA1 GLY 102 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 1auoA1 GLY 102 HA3 0.01 0.09 0.75 -0.51 4.01 4.35 1auoA1 ILE 103 H 0.00 0.31 -0.03 -0.55 8.25 7.98 1auoA1 ILE 103 HA 0.00 0.16 0.74 -0.75 4.18 4.33 1auoA1 ILE 103 HB -0.01 -0.02 -0.20 -0.04 1.89 1.62 1auoA1 ILE 103 HG12 0.00 0.01 -0.26 -0.04 1.49 1.20 1auoA1 ILE 103 HG13 -0.00 -0.06 -0.24 -0.04 1.21 0.87 1auoA1 ILE 103 HG23 -0.01 0.04 -0.42 -0.04 0.93 0.50 1auoA1 ILE 103 HD13 0.01 -0.00 -0.38 -0.04 0.88 0.46 1auoA1 ASP 104 H 0.00 0.23 0.08 -0.55 8.40 8.16 1auoA1 ASP 104 HA 0.01 0.03 0.57 -0.75 4.63 4.48 1auoA1 ASP 104 HB2 0.00 0.10 0.15 -0.04 2.71 2.93 1auoA1 ASP 104 HB3 -0.01 0.05 0.15 -0.04 2.70 2.85 1auoA1 ALA 105 H 0.02 0.16 0.15 -0.55 8.40 8.19 1auoA1 ALA 105 HA -0.04 0.12 0.44 -0.75 4.34 4.11 1auoA1 ALA 105 HB3 0.14 0.05 0.07 -0.04 1.41 1.63 1auoA1 SER 106 H -0.02 0.03 -0.35 -0.55 8.46 7.58 1auoA1 SER 106 HA -0.11 0.04 0.11 -0.75 4.49 3.78 1auoA1 SER 106 HB2 -0.05 0.11 0.04 -0.04 3.95 4.01 1auoA1 SER 106 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.80 1auoA1 ARG 107 H -0.08 0.53 -0.59 -0.55 8.46 7.77 1auoA1 ARG 107 HA -0.11 0.22 0.72 -0.75 4.34 4.41 1auoA1 ARG 107 HB2 0.00 0.08 0.22 -0.04 1.90 2.16 1auoA1 ARG 107 HB3 0.08 -0.13 0.35 -0.04 1.80 2.06 1auoA1 ARG 107 HG2 0.04 0.09 -0.01 -0.04 1.67 1.75 1auoA1 ARG 107 HG3 -0.01 -0.18 -0.32 -0.04 1.67 1.12 1auoA1 ARG 107 HD2 0.01 -0.05 0.02 -0.04 3.22 3.17 1auoA1 ARG 107 HD3 0.01 -0.02 0.13 -0.04 3.22 3.30 1auoA1 ILE 108 H -0.27 0.43 -0.09 -0.55 8.25 7.77 1auoA1 ILE 108 HA -0.05 0.28 1.00 -0.75 4.18 4.65 1auoA1 ILE 108 HB -0.25 0.03 0.20 -0.04 1.89 1.83 1auoA1 ILE 108 HG12 -0.07 -0.02 -0.22 -0.04 1.49 1.14 1auoA1 ILE 108 HG13 -0.09 0.10 -0.25 -0.04 1.21 0.93 1auoA1 ILE 108 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1auoA1 ILE 108 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.62 1auoA1 PHE 109 H 0.16 0.80 0.47 -0.55 8.34 9.22 1auoA1 PHE 109 HA -0.09 0.24 0.88 -0.75 4.62 4.89 1auoA1 PHE 109 HB2 -0.06 -0.11 0.00 -0.04 3.15 2.94 1auoA1 PHE 109 HB3 -0.00 0.01 -0.10 -0.04 3.06 2.93 1auoA1 PHE 109 HD2 0.11 -0.01 -0.31 -0.04 7.28 7.02 1auoA1 PHE 109 HE2 -0.08 0.09 -0.19 -0.04 7.38 7.17 1auoA1 PHE 109 HZ -0.10 0.08 -0.15 -0.04 7.32 7.10 1auoA1 LEU 110 H -0.06 0.65 0.33 -0.55 8.37 8.74 1auoA1 LEU 110 HA -0.16 0.20 1.00 -0.75 4.35 4.64 1auoA1 LEU 110 HB2 -0.21 0.09 0.26 -0.04 1.64 1.74 1auoA1 LEU 110 HB3 -0.24 -0.08 0.04 -0.04 1.64 1.31 1auoA1 LEU 110 HG -0.24 -0.07 0.01 -0.04 1.64 1.29 1auoA1 LEU 110 HD13 -0.24 0.01 -0.04 -0.04 0.93 0.62 1auoA1 LEU 110 HD23 -0.34 0.02 -0.05 -0.04 0.89 0.47 1auoA1 ALA 111 H -0.27 0.96 0.41 -0.55 8.40 8.95 1auoA1 ALA 111 HA -0.55 0.28 0.66 -0.75 4.34 3.98 1auoA1 ALA 111 HB3 -1.25 -0.02 0.08 -0.04 1.41 0.19 1auoA1 GLY 112 H -0.64 0.50 0.30 -0.55 8.43 8.05 1auoA1 GLY 112 HA2 -0.35 0.22 0.45 -0.51 4.01 3.82 1auoA1 GLY 112 HA3 -0.35 0.03 0.08 -0.51 4.01 3.27 1auoA1 PHE 113 H 0.04 0.60 0.09 -0.55 8.34 8.52 1auoA1 PHE 113 HA -0.11 0.33 0.94 -0.75 4.62 5.03 1auoA1 PHE 113 HB2 -0.08 0.02 -0.12 -0.04 3.15 2.93 1auoA1 PHE 113 HB3 0.10 -0.03 0.08 -0.04 3.06 3.17 1auoA1 PHE 113 HD2 0.16 -0.10 -0.12 -0.04 7.28 7.18 1auoA1 PHE 113 HE2 -0.05 0.05 -0.14 -0.04 7.38 7.20 1auoA1 PHE 113 HZ -0.33 0.13 -0.29 -0.04 7.32 6.78 1auoA1 SER 114 H -0.41 0.78 0.16 -0.55 8.46 8.44 1auoA1 SER 114 HA -0.11 0.33 0.42 -0.75 4.49 4.37 1auoA1 SER 114 HB2 -1.17 0.07 -0.13 -0.04 3.95 2.68 1auoA1 SER 114 HB3 -0.04 -0.06 -0.05 -0.04 3.93 3.75 1auoA1 GLN 115 H 0.13 0.05 0.28 -0.55 8.47 8.39 1auoA1 GLN 115 HA 0.20 0.08 0.49 -0.75 4.36 4.38 1auoA1 GLN 115 HB2 0.08 0.01 0.26 -0.04 2.15 2.46 1auoA1 GLN 115 HB3 0.20 -0.05 0.28 -0.04 2.02 2.41 1auoA1 GLN 115 HG2 -0.13 0.04 0.04 -0.04 2.40 2.30 1auoA1 GLN 115 HG3 -0.62 0.06 0.10 -0.04 2.39 1.88 1auoA1 GLN 115 HE21 -0.24 0.06 0.10 -0.04 6.97 6.85 1auoA1 GLN 115 HE22 -0.65 0.09 0.05 -0.04 7.69 7.14 1auoA1 GLY 116 H 0.14 0.47 -0.24 -0.55 8.43 8.24 1auoA1 GLY 116 HA2 -0.64 0.03 0.18 -0.51 4.01 3.08 1auoA1 GLY 116 HA3 -0.12 0.20 0.00 -0.51 4.01 3.58 1auoA1 GLY 117 H -0.09 0.18 -0.88 -0.55 8.43 7.09 1auoA1 GLY 117 HA2 -0.30 0.08 0.45 -0.51 4.01 3.73 1auoA1 GLY 117 HA3 -0.18 0.05 0.03 -0.51 4.01 3.40 1auoA1 ALA 118 H -0.00 0.38 -0.32 -0.55 8.40 7.91 1auoA1 ALA 118 HA -0.02 0.15 0.39 -0.75 4.34 4.11 1auoA1 ALA 118 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1auoA1 VAL 119 H -0.15 0.26 -0.54 -0.55 8.24 7.26 1auoA1 VAL 119 HA -0.06 0.06 0.21 -0.75 4.13 3.58 1auoA1 VAL 119 HB -0.52 0.17 0.14 -0.04 2.12 1.87 1auoA1 VAL 119 HG13 -0.27 0.01 -0.17 -0.04 0.97 0.50 1auoA1 VAL 119 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.81 1auoA1 VAL 120 H -0.24 0.30 -0.17 -0.55 8.24 7.59 1auoA1 VAL 120 HA -0.19 0.04 0.12 -0.75 4.13 3.35 1auoA1 VAL 120 HB -0.35 0.06 0.12 -0.04 2.12 1.91 1auoA1 VAL 120 HG13 -0.30 0.01 -0.24 -0.04 0.97 0.39 1auoA1 VAL 120 HG23 -0.33 0.03 -0.19 -0.04 0.95 0.42 1auoA1 PHE 121 H -0.05 0.45 -0.18 -0.55 8.34 8.00 1auoA1 PHE 121 HA 0.23 0.09 0.38 -0.75 4.62 4.56 1auoA1 PHE 121 HB2 -0.23 0.07 0.06 -0.04 3.15 3.01 1auoA1 PHE 121 HB3 -0.46 -0.02 -0.10 -0.04 3.06 2.44 1auoA1 PHE 121 HD2 0.12 0.08 -0.21 -0.04 7.28 7.23 1auoA1 PHE 121 HE2 0.11 -0.02 -0.24 -0.04 7.38 7.20 1auoA1 PHE 121 HZ 0.15 -0.01 -0.19 -0.04 7.32 7.23 1auoA1 HIS 122 H 0.17 0.35 -0.21 -0.55 8.41 8.18 1auoA1 HIS 122 HA 0.19 0.04 0.38 -0.75 4.63 4.48 1auoA1 HIS 122 HB2 -0.04 0.03 0.10 -0.04 3.26 3.31 1auoA1 HIS 122 HB3 -0.01 0.10 0.10 -0.04 3.20 3.35 1auoA1 HIS 122 HD2 0.02 0.02 -0.20 -0.04 6.97 6.77 1auoA1 HIS 122 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1auoA1 THR 123 H 0.08 0.78 -0.00 -0.55 8.28 8.59 1auoA1 THR 123 HA 0.08 -0.02 0.56 -0.75 4.39 4.25 1auoA1 THR 123 HB -0.10 0.08 0.00 -0.04 4.32 4.26 1auoA1 THR 123 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.96 1auoA1 ALA 124 H -0.02 0.52 -0.14 -0.55 8.40 8.21 1auoA1 ALA 124 HA -0.10 0.07 0.60 -0.75 4.34 4.16 1auoA1 ALA 124 HB3 -0.46 0.01 0.05 -0.04 1.41 0.98 1auoA1 PHE 125 H 0.14 0.26 -0.18 -0.55 8.34 8.01 1auoA1 PHE 125 HA 0.05 0.22 0.37 -0.75 4.62 4.50 1auoA1 PHE 125 HB2 0.25 0.08 -0.01 -0.04 3.15 3.42 1auoA1 PHE 125 HB3 -0.10 -0.04 -0.01 -0.04 3.06 2.87 1auoA1 PHE 125 HD2 0.25 -0.01 -0.06 -0.04 7.28 7.43 1auoA1 PHE 125 HE2 0.19 0.11 -0.06 -0.04 7.38 7.59 1auoA1 PHE 125 HZ 0.14 0.12 -0.19 -0.04 7.32 7.35 1auoA1 ILE 126 H 0.04 0.07 -0.14 -0.55 8.25 7.67 1auoA1 ILE 126 HA -0.04 0.20 0.95 -0.75 4.18 4.53 1auoA1 ILE 126 HB -0.49 0.27 0.23 -0.04 1.89 1.86 1auoA1 ILE 126 HG12 -0.04 0.10 -0.03 -0.04 1.49 1.47 1auoA1 ILE 126 HG13 0.14 -0.06 -0.34 -0.04 1.21 0.91 1auoA1 ILE 126 HG23 -0.26 -0.03 -0.11 -0.04 0.93 0.49 1auoA1 ILE 126 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.73 1auoA1 ASN 127 H -0.03 0.27 0.17 -0.55 8.53 8.39 1auoA1 ASN 127 HA 0.01 0.09 0.63 -0.75 4.76 4.73 1auoA1 ASN 127 HB2 0.09 0.09 0.25 -0.04 2.88 3.28 1auoA1 ASN 127 HB3 0.12 -0.05 0.02 -0.04 2.79 2.83 1auoA1 ASN 127 HD21 0.24 -0.06 -0.06 -0.04 7.03 7.11 1auoA1 ASN 127 HD22 0.15 0.01 -0.14 -0.04 7.74 7.72 1auoA1 TRP 128 H 0.19 0.40 0.01 -0.55 7.97 8.02 1auoA1 TRP 128 HA -0.06 -0.06 0.34 -0.75 4.62 4.09 1auoA1 TRP 128 HB2 -0.10 0.04 0.13 -0.04 3.23 3.27 1auoA1 TRP 128 HB3 -0.14 0.22 0.18 -0.04 3.23 3.45 1auoA1 TRP 128 HD1 -0.12 0.16 -0.19 -0.04 7.22 7.03 1auoA1 TRP 128 HE1 -0.09 0.73 -0.28 -0.04 10.20 10.52 1auoA1 TRP 128 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.48 1auoA1 TRP 128 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.34 1auoA1 TRP 128 HZ3 -0.03 0.01 0.02 -0.04 7.13 7.09 1auoA1 TRP 128 HH2 -0.04 -0.02 -0.05 -0.04 7.19 7.05 1auoA1 GLN 129 H -0.92 0.07 0.19 -0.55 8.47 7.27 1auoA1 GLN 129 HA -0.23 0.20 0.85 -0.75 4.36 4.42 1auoA1 GLN 129 HB2 -0.36 -0.03 0.12 -0.04 2.15 1.84 1auoA1 GLN 129 HB3 -0.22 -0.07 0.20 -0.04 2.02 1.88 1auoA1 GLN 129 HG2 -0.17 0.20 -0.12 -0.04 2.40 2.27 1auoA1 GLN 129 HG3 -0.14 -0.07 0.01 -0.04 2.39 2.15 1auoA1 GLN 129 HE21 -0.05 -0.05 -0.08 -0.04 6.97 6.75 1auoA1 GLN 129 HE22 -0.06 0.10 -0.14 -0.04 7.69 7.55 1auoA1 GLY 130 H -1.61 0.11 -0.11 -0.55 8.43 6.28 1auoA1 GLY 130 HA2 -0.25 0.20 0.90 -0.51 4.01 4.35 1auoA1 GLY 130 HA3 -0.42 0.00 0.24 -0.51 4.01 3.32 1auoA1 PRO 131 HA 0.07 0.13 0.44 -0.51 4.44 4.58 1auoA1 PRO 131 HB2 0.07 -0.10 -0.27 -0.04 2.28 1.94 1auoA1 PRO 131 HB3 0.03 0.07 0.02 -0.04 2.02 2.10 1auoA1 PRO 131 HG2 0.03 -0.03 0.05 -0.04 2.03 2.05 1auoA1 PRO 131 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1auoA1 PRO 131 HD2 0.08 0.06 0.15 -0.04 3.68 3.93 1auoA1 PRO 131 HD3 -0.04 0.12 0.22 -0.04 3.65 3.91 1auoA1 LEU 132 H 0.01 0.30 0.08 -0.55 8.37 8.21 1auoA1 LEU 132 HA -0.14 0.21 0.58 -0.75 4.35 4.24 1auoA1 LEU 132 HB2 0.05 0.12 -0.45 -0.04 1.64 1.32 1auoA1 LEU 132 HB3 -0.08 -0.00 -0.09 -0.04 1.64 1.43 1auoA1 LEU 132 HG -0.32 -0.03 0.05 -0.04 1.64 1.30 1auoA1 LEU 132 HD13 -0.72 -0.00 0.06 -0.04 0.93 0.23 1auoA1 LEU 132 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.40 1auoA1 GLY 133 H -0.48 0.59 0.29 -0.55 8.43 8.29 1auoA1 GLY 133 HA2 -0.45 0.17 0.47 -0.51 4.01 3.69 1auoA1 GLY 133 HA3 -1.56 -0.03 0.09 -0.51 4.01 2.00 1auoA1 GLY 134 H -0.27 0.12 -0.06 -0.55 8.43 7.68 1auoA1 GLY 134 HA2 0.27 0.36 0.47 -0.51 4.01 4.60 1auoA1 GLY 134 HA3 0.70 0.02 0.30 -0.51 4.01 4.53 1auoA1 VAL 135 H 0.25 0.63 0.36 -0.55 8.24 8.92 1auoA1 VAL 135 HA -0.07 0.25 0.85 -0.75 4.13 4.40 1auoA1 VAL 135 HB 0.20 0.08 0.10 -0.04 2.12 2.46 1auoA1 VAL 135 HG13 -0.11 -0.05 -0.21 -0.04 0.97 0.56 1auoA1 VAL 135 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.62 1auoA1 ILE 136 H -0.27 0.68 0.29 -0.55 8.25 8.40 1auoA1 ILE 136 HA -0.42 0.23 1.04 -0.75 4.18 4.28 1auoA1 ILE 136 HB -0.49 -0.08 0.20 -0.04 1.89 1.49 1auoA1 ILE 136 HG12 -0.61 0.04 -0.08 -0.04 1.49 0.80 1auoA1 ILE 136 HG13 -0.11 0.01 -0.50 -0.04 1.21 0.56 1auoA1 ILE 136 HG23 -0.39 -0.03 -0.08 -0.04 0.93 0.38 1auoA1 ILE 136 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 1auoA1 ALA 137 H -0.26 0.98 0.35 -0.55 8.40 8.92 1auoA1 ALA 137 HA -0.40 0.18 1.21 -0.75 4.34 4.59 1auoA1 ALA 137 HB3 -0.45 -0.01 0.02 -0.04 1.41 0.92 1auoA1 LEU 138 H -0.23 0.71 0.33 -0.55 8.37 8.64 1auoA1 LEU 138 HA -0.08 0.19 1.13 -0.75 4.35 4.84 1auoA1 LEU 138 HB2 -0.01 0.09 -0.00 -0.04 1.64 1.68 1auoA1 LEU 138 HB3 0.30 -0.05 -0.11 -0.04 1.64 1.74 1auoA1 LEU 138 HG -0.03 0.01 -0.09 -0.04 1.64 1.49 1auoA1 LEU 138 HD13 -0.31 -0.00 -0.33 -0.04 0.93 0.25 1auoA1 LEU 138 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.95 1auoA1 SER 139 H -0.17 0.53 0.22 -0.55 8.46 8.49 1auoA1 SER 139 HA -0.90 0.05 0.45 -0.75 4.49 3.33 1auoA1 SER 139 HB2 -0.65 0.01 0.17 -0.04 3.95 3.44 1auoA1 SER 139 HB3 -0.25 -0.05 0.22 -0.04 3.93 3.80 1auoA1 THR 140 H 0.15 0.23 -0.10 -0.55 8.28 8.01 1auoA1 THR 140 HA 0.21 0.13 0.78 -0.75 4.39 4.76 1auoA1 THR 140 HB -0.06 0.02 -0.39 -0.04 4.32 3.85 1auoA1 THR 140 HG23 0.07 0.02 -0.34 -0.04 1.22 0.93 1auoA1 TYR 141 H 0.26 0.35 0.01 -0.55 8.29 8.37 1auoA1 TYR 141 HA 0.15 0.14 0.46 -0.75 4.56 4.55 1auoA1 TYR 141 HB2 0.06 0.10 -0.16 -0.04 3.06 3.02 1auoA1 TYR 141 HB3 0.14 0.05 -0.88 -0.04 2.98 2.25 1auoA1 TYR 141 HD2 0.06 -0.03 -0.17 -0.04 7.15 6.97 1auoA1 TYR 141 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 1auoA1 ALA 142 H -0.17 0.24 0.04 -0.55 8.40 7.97 1auoA1 ALA 142 HA -0.46 0.28 1.03 -0.75 4.34 4.44 1auoA1 ALA 142 HB3 -1.36 0.03 0.05 -0.04 1.41 0.08 1auoA1 PRO 143 HA -0.05 0.10 0.26 -0.51 4.44 4.24 1auoA1 PRO 143 HB2 -0.16 0.04 -0.01 -0.04 2.28 2.11 1auoA1 PRO 143 HB3 -0.13 0.01 0.03 -0.04 2.02 1.88 1auoA1 PRO 143 HG2 -0.36 0.06 -0.01 -0.04 2.03 1.68 1auoA1 PRO 143 HG3 -0.49 0.01 -0.02 -0.04 2.03 1.50 1auoA1 PRO 143 HD2 -0.53 0.20 0.16 -0.04 3.68 3.46 1auoA1 PRO 143 HD3 -1.66 0.07 -0.18 -0.04 3.65 1.85 1auoA1 THR 144 H -0.25 0.01 -0.51 -0.55 8.28 6.97 1auoA1 THR 144 HA -0.02 0.21 0.57 -0.75 4.39 4.40 1auoA1 THR 144 HB 0.21 0.04 0.07 -0.04 4.32 4.59 1auoA1 THR 144 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 1auoA1 PHE 145 H -0.17 0.28 -0.26 -0.55 8.34 7.64 1auoA1 PHE 145 HA -0.21 0.13 0.60 -0.75 4.62 4.37 1auoA1 PHE 145 HB2 -0.33 0.07 0.08 -0.04 3.15 2.93 1auoA1 PHE 145 HB3 -0.83 0.02 -0.03 -0.04 3.06 2.17 1auoA1 PHE 145 HD2 -0.25 0.01 -0.17 -0.04 7.28 6.84 1auoA1 PHE 145 HE2 -0.31 0.06 -0.19 -0.04 7.38 6.90 1auoA1 PHE 145 HZ 0.07 0.07 -0.11 -0.04 7.32 7.32 1auoA1 GLY 146 H -0.25 0.34 0.22 -0.55 8.43 8.20 1auoA1 GLY 146 HA2 -0.03 0.10 0.46 -0.51 4.01 4.03 1auoA1 GLY 146 HA3 -0.02 0.05 0.30 -0.51 4.01 3.82 1auoA1 ASP 147 H 0.08 0.16 0.13 -0.55 8.40 8.22 1auoA1 ASP 147 HA 0.09 0.15 0.47 -0.75 4.63 4.58 1auoA1 ASP 147 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 1auoA1 ASP 147 HB3 0.02 0.07 0.10 -0.04 2.70 2.84 1auoA1 GLU 148 H -0.01 -0.05 -0.44 -0.55 8.60 7.55 1auoA1 GLU 148 HA -0.02 0.20 0.50 -0.75 4.29 4.21 1auoA1 GLU 148 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 1auoA1 GLU 148 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1auoA1 GLU 148 HG2 -0.00 -0.11 -0.14 -0.04 2.34 2.05 1auoA1 GLU 148 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1auoA1 LEU 149 H -0.08 0.62 -0.22 -0.55 8.37 8.14 1auoA1 LEU 149 HA -0.10 -0.03 0.25 -0.75 4.35 3.72 1auoA1 LEU 149 HB2 -0.25 -0.25 0.19 -0.04 1.64 1.30 1auoA1 LEU 149 HB3 -0.23 0.10 0.16 -0.04 1.64 1.63 1auoA1 LEU 149 HG -0.26 0.05 -0.30 -0.04 1.64 1.08 1auoA1 LEU 149 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.60 1auoA1 LEU 149 HD23 -0.84 -0.01 -0.10 -0.04 0.89 -0.10 1auoA1 GLU 150 H -0.08 0.18 0.26 -0.55 8.60 8.41 1auoA1 GLU 150 HA -0.08 0.20 0.71 -0.75 4.29 4.37 1auoA1 GLU 150 HB2 -0.04 -0.07 -0.07 -0.04 2.09 1.87 1auoA1 GLU 150 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 1auoA1 GLU 150 HG2 -0.04 0.23 -0.39 -0.04 2.34 2.10 1auoA1 GLU 150 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.24 1auoA1 LEU 151 H -0.06 0.22 0.12 -0.55 8.37 8.10 1auoA1 LEU 151 HA -0.02 0.18 0.61 -0.75 4.35 4.37 1auoA1 LEU 151 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 1auoA1 LEU 151 HB3 0.04 0.01 -0.20 -0.04 1.64 1.45 1auoA1 LEU 151 HG -0.13 -0.04 -0.11 -0.04 1.64 1.31 1auoA1 LEU 151 HD13 -0.07 0.04 -0.16 -0.04 0.93 0.69 1auoA1 LEU 151 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1auoA1 SER 152 H -0.00 0.19 0.18 -0.55 8.46 8.27 1auoA1 SER 152 HA -0.02 0.10 0.33 -0.75 4.49 4.14 1auoA1 SER 152 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.03 1auoA1 SER 152 HB3 -0.03 0.13 0.16 -0.04 3.93 4.15 1auoA1 ALA 153 H -0.02 0.13 0.19 -0.55 8.40 8.16 1auoA1 ALA 153 HA -0.00 0.17 0.43 -0.75 4.34 4.18 1auoA1 ALA 153 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1auoA1 SER 154 H -0.02 0.03 -0.15 -0.55 8.46 7.78 1auoA1 SER 154 HA 0.00 0.11 0.56 -0.75 4.49 4.40 1auoA1 SER 154 HB2 -0.03 0.10 -0.27 -0.04 3.95 3.70 1auoA1 SER 154 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.80 1auoA1 GLN 155 H 0.02 0.02 -0.35 -0.55 8.47 7.62 1auoA1 GLN 155 HA 0.06 0.17 0.29 -0.75 4.36 4.13 1auoA1 GLN 155 HB2 0.09 -0.06 -0.08 -0.04 2.15 2.06 1auoA1 GLN 155 HB3 0.25 0.01 -0.06 -0.04 2.02 2.17 1auoA1 GLN 155 HG2 0.04 0.32 0.05 -0.04 2.40 2.76 1auoA1 GLN 155 HG3 0.01 -0.19 0.01 -0.04 2.39 2.18 1auoA1 GLN 155 HE21 0.00 0.09 -0.55 -0.04 6.97 6.47 1auoA1 GLN 155 HE22 0.03 0.28 -0.38 -0.04 7.69 7.57 1auoA1 GLN 156 H 0.06 0.29 -0.43 -0.55 8.47 7.85 1auoA1 GLN 156 HA 0.10 0.05 0.51 -0.75 4.36 4.26 1auoA1 GLN 156 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1auoA1 GLN 156 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.92 1auoA1 GLN 156 HG2 -0.00 0.08 -0.02 -0.04 2.40 2.42 1auoA1 GLN 156 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 1auoA1 GLN 156 HE21 -0.01 -0.14 -0.00 -0.04 6.97 6.77 1auoA1 GLN 156 HE22 -0.01 0.19 -0.04 -0.04 7.69 7.78 1auoA1 ARG 157 H 0.07 0.30 -0.53 -0.55 8.46 7.75 1auoA1 ARG 157 HA 0.07 0.08 0.18 -0.75 4.34 3.92 1auoA1 ARG 157 HB2 0.04 0.07 0.11 -0.04 1.90 2.08 1auoA1 ARG 157 HB3 0.03 -0.07 0.14 -0.04 1.80 1.87 1auoA1 ARG 157 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.55 1auoA1 ARG 157 HG3 0.03 0.15 0.06 -0.04 1.67 1.88 1auoA1 ARG 157 HD2 0.01 -0.09 0.01 -0.04 3.22 3.11 1auoA1 ARG 157 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1auoA1 ILE 158 H 0.15 0.22 -0.49 -0.55 8.25 7.58 1auoA1 ILE 158 HA 0.08 0.21 0.49 -0.75 4.18 4.20 1auoA1 ILE 158 HB 0.07 0.05 0.04 -0.04 1.89 2.02 1auoA1 ILE 158 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 1auoA1 ILE 158 HG13 0.05 0.07 -0.01 -0.04 1.21 1.28 1auoA1 ILE 158 HG23 -0.05 0.01 -0.27 -0.04 0.93 0.58 1auoA1 ILE 158 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1auoA1 PRO 159 HA 0.28 0.28 0.56 -0.51 4.44 5.05 1auoA1 PRO 159 HB2 0.53 -0.07 0.07 -0.04 2.28 2.76 1auoA1 PRO 159 HB3 0.21 -0.02 0.13 -0.04 2.02 2.30 1auoA1 PRO 159 HG2 0.31 0.02 0.23 -0.04 2.03 2.55 1auoA1 PRO 159 HG3 0.08 0.03 0.17 -0.04 2.03 2.28 1auoA1 PRO 159 HD2 0.09 0.10 0.06 -0.04 3.68 3.89 1auoA1 PRO 159 HD3 0.09 0.35 0.37 -0.04 3.65 4.42 1auoA1 ALA 160 H 0.35 0.50 0.39 -0.55 8.40 9.10 1auoA1 ALA 160 HA 0.17 0.21 1.00 -0.75 4.34 4.97 1auoA1 ALA 160 HB3 0.32 -0.01 -0.08 -0.04 1.41 1.60 1auoA1 LEU 161 H -0.33 0.66 0.32 -0.55 8.37 8.48 1auoA1 LEU 161 HA -0.19 0.14 1.00 -0.75 4.35 4.54 1auoA1 LEU 161 HB2 -1.80 0.08 -0.02 -0.04 1.64 -0.14 1auoA1 LEU 161 HB3 -1.45 0.03 0.17 -0.04 1.64 0.34 1auoA1 LEU 161 HG -0.41 -0.07 -0.25 -0.04 1.64 0.87 1auoA1 LEU 161 HD13 -0.27 0.01 -0.08 -0.04 0.93 0.55 1auoA1 LEU 161 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.16 1auoA1 CYS 162 H 0.04 0.78 0.33 -0.55 8.50 9.10 1auoA1 CYS 162 HA 0.02 0.17 1.09 -0.75 4.58 5.10 1auoA1 CYS 162 HB2 0.57 0.03 0.20 -0.04 2.97 3.73 1auoA1 CYS 162 HB3 0.49 -0.04 0.02 -0.04 2.97 3.39 1auoA1 LEU 163 H -0.10 0.71 0.43 -0.55 8.37 8.87 1auoA1 LEU 163 HA -0.36 0.38 1.06 -0.75 4.35 4.67 1auoA1 LEU 163 HB2 -0.08 -0.10 0.13 -0.04 1.64 1.55 1auoA1 LEU 163 HB3 0.06 -0.03 0.10 -0.04 1.64 1.72 1auoA1 LEU 163 HG -0.16 -0.03 -0.58 -0.04 1.64 0.83 1auoA1 LEU 163 HD13 -0.16 0.04 -0.17 -0.04 0.93 0.60 1auoA1 LEU 163 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1auoA1 HIS 164 H -0.14 0.52 0.44 -0.55 8.41 8.68 1auoA1 HIS 164 HA 0.01 -0.04 0.64 -0.75 4.63 4.48 1auoA1 HIS 164 HB2 -0.27 0.04 -0.35 -0.04 3.26 2.64 1auoA1 HIS 164 HB3 -0.03 0.02 0.02 -0.04 3.20 3.17 1auoA1 HIS 164 HD2 0.12 0.21 0.24 -0.04 6.97 7.50 1auoA1 HIS 164 HE1 0.18 0.19 -0.10 -0.04 7.75 7.97 1auoA1 GLY 165 H 0.12 0.14 0.25 -0.55 8.43 8.40 1auoA1 GLY 165 HA2 0.14 0.22 1.09 -0.51 4.01 4.95 1auoA1 GLY 165 HA3 0.17 0.16 0.38 -0.51 4.01 4.21 1auoA1 GLN 166 H -0.02 0.53 0.43 -0.55 8.47 8.86 1auoA1 GLN 166 HA -0.08 0.06 0.50 -0.75 4.36 4.09 1auoA1 GLN 166 HB2 -0.92 -0.04 0.12 -0.04 2.15 1.28 1auoA1 GLN 166 HB3 -0.50 0.03 0.06 -0.04 2.02 1.57 1auoA1 GLN 166 HG2 -0.10 0.01 -0.03 -0.04 2.40 2.24 1auoA1 GLN 166 HG3 -0.09 0.12 -0.07 -0.04 2.39 2.31 1auoA1 GLN 166 HE21 0.02 0.04 -0.05 -0.04 6.97 6.93 1auoA1 GLN 166 HE22 -0.02 -0.04 -0.31 -0.04 7.69 7.27 1auoA1 TYR 167 H 0.03 0.42 0.02 -0.55 8.29 8.22 1auoA1 TYR 167 HA 0.07 0.29 0.90 -0.75 4.56 5.06 1auoA1 TYR 167 HB2 0.07 -0.06 -0.21 -0.04 3.06 2.82 1auoA1 TYR 167 HB3 0.05 0.01 0.10 -0.04 2.98 3.10 1auoA1 TYR 167 HD2 0.05 -0.01 -0.08 -0.04 7.15 7.08 1auoA1 TYR 167 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 1auoA1 ASP 168 H 0.17 0.31 -0.37 -0.55 8.40 7.97 1auoA1 ASP 168 HA 0.17 -0.14 0.58 -0.75 4.63 4.48 1auoA1 ASP 168 HB2 0.24 0.00 0.05 -0.04 2.71 2.96 1auoA1 ASP 168 HB3 0.31 0.17 0.13 -0.04 2.70 3.26 1auoA1 ASP 169 H 0.08 0.12 0.24 -0.55 8.40 8.29 1auoA1 ASP 169 HA 0.04 0.21 0.65 -0.75 4.63 4.77 1auoA1 ASP 169 HB2 0.03 -0.02 0.14 -0.04 2.71 2.81 1auoA1 ASP 169 HB3 0.02 0.04 0.15 -0.04 2.70 2.88 1auoA1 VAL 170 H -0.09 -0.07 -0.18 -0.55 8.24 7.35 1auoA1 VAL 170 HA -0.10 0.19 0.28 -0.75 4.13 3.74 1auoA1 VAL 170 HB -0.76 -0.12 0.10 -0.04 2.12 1.30 1auoA1 VAL 170 HG13 -0.24 0.02 -0.14 -0.04 0.97 0.57 1auoA1 VAL 170 HG23 -0.10 0.00 -0.01 -0.04 0.95 0.80 1auoA1 VAL 171 H -0.23 0.01 0.03 -0.55 8.24 7.50 1auoA1 VAL 171 HA -0.09 0.18 0.49 -0.75 4.13 3.95 1auoA1 VAL 171 HB 0.17 -0.02 0.00 -0.04 2.12 2.23 1auoA1 VAL 171 HG13 0.14 -0.00 -0.29 -0.04 0.97 0.78 1auoA1 VAL 171 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85 1auoA1 GLN 172 H -0.04 0.19 -0.09 -0.55 8.47 7.98 1auoA1 GLN 172 HA 0.03 0.28 0.11 -0.75 4.36 4.03 1auoA1 GLN 172 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 1auoA1 GLN 172 HB3 -0.03 -0.14 -0.05 -0.04 2.02 1.76 1auoA1 GLN 172 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.38 1auoA1 GLN 172 HG3 -0.02 0.03 0.00 -0.04 2.39 2.36 1auoA1 GLN 172 HE21 0.02 -0.01 0.00 -0.04 6.97 6.93 1auoA1 GLN 172 HE22 -0.01 0.09 -0.09 -0.04 7.69 7.64 1auoA1 ASN 173 H 0.00 0.28 0.20 -0.55 8.53 8.47 1auoA1 ASN 173 HA -0.55 0.07 0.40 -0.75 4.76 3.92 1auoA1 ASN 173 HB2 0.02 0.21 0.25 -0.04 2.88 3.32 1auoA1 ASN 173 HB3 -0.03 -0.03 0.16 -0.04 2.79 2.85 1auoA1 ASN 173 HD21 0.14 0.02 -0.11 -0.04 7.03 7.05 1auoA1 ASN 173 HD22 -0.06 -0.02 -0.44 -0.04 7.74 7.18 1auoA1 ALA 174 H -0.07 0.08 -0.33 -0.55 8.40 7.54 1auoA1 ALA 174 HA -0.13 0.09 0.40 -0.75 4.34 3.95 1auoA1 ALA 174 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.27 1auoA1 MET 175 H -0.05 0.27 -0.17 -0.55 8.47 7.97 1auoA1 MET 175 HA 0.03 0.09 0.69 -0.75 4.52 4.58 1auoA1 MET 175 HB2 -0.01 0.11 0.00 -0.04 2.15 2.22 1auoA1 MET 175 HB3 0.03 -0.04 -0.01 -0.04 2.03 1.97 1auoA1 MET 175 HG2 -0.03 0.05 0.03 -0.04 2.63 2.64 1auoA1 MET 175 HG3 -0.05 -0.08 0.03 -0.04 2.56 2.42 1auoA1 MET 175 HE3 -0.59 0.01 -0.02 -0.04 2.10 1.45 1auoA1 GLY 176 H -0.05 0.37 -0.19 -0.55 8.43 8.01 1auoA1 GLY 176 HA2 0.34 0.12 0.41 -0.51 4.01 4.37 1auoA1 GLY 176 HA3 0.31 0.03 0.31 -0.51 4.01 4.15 1auoA1 ARG 177 H -0.12 0.47 -0.00 -0.55 8.46 8.26 1auoA1 ARG 177 HA -0.75 0.03 0.18 -0.75 4.34 3.04 1auoA1 ARG 177 HB2 -1.02 -0.00 0.06 -0.04 1.90 0.90 1auoA1 ARG 177 HB3 -0.34 -0.00 0.17 -0.04 1.80 1.58 1auoA1 ARG 177 HG2 -0.47 -0.01 -0.04 -0.04 1.67 1.11 1auoA1 ARG 177 HG3 -0.34 0.02 -0.19 -0.04 1.67 1.12 1auoA1 ARG 177 HD2 -0.54 0.01 -0.03 -0.04 3.22 2.61 1auoA1 ARG 177 HD3 -1.80 -0.03 0.01 -0.04 3.22 1.37 1auoA1 SER 178 H -0.04 0.38 -0.51 -0.55 8.46 7.74 1auoA1 SER 178 HA -0.06 0.01 0.29 -0.75 4.49 3.98 1auoA1 SER 178 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1auoA1 SER 178 HB3 0.04 0.08 0.21 -0.04 3.93 4.22 1auoA1 ALA 179 H 0.09 0.38 -0.21 -0.55 8.40 8.12 1auoA1 ALA 179 HA 0.12 0.05 0.30 -0.75 4.34 4.06 1auoA1 ALA 179 HB3 -0.33 -0.03 0.03 -0.04 1.41 1.04 1auoA1 PHE 180 H 0.24 0.44 -0.19 -0.55 8.34 8.27 1auoA1 PHE 180 HA 0.10 0.03 0.32 -0.75 4.62 4.31 1auoA1 PHE 180 HB2 0.34 -0.05 0.02 -0.04 3.15 3.41 1auoA1 PHE 180 HB3 -0.14 0.17 0.15 -0.04 3.06 3.20 1auoA1 PHE 180 HD2 0.03 0.06 -0.17 -0.04 7.28 7.16 1auoA1 PHE 180 HE2 0.05 -0.05 -0.36 -0.04 7.38 6.98 1auoA1 PHE 180 HZ 0.08 0.04 -0.09 -0.04 7.32 7.31 1auoA1 GLU 181 H 0.06 0.35 -0.38 -0.55 8.60 8.08 1auoA1 GLU 181 HA -0.19 0.00 -0.03 -0.75 4.29 3.31 1auoA1 GLU 181 HB2 -0.11 0.08 0.13 -0.04 2.09 2.14 1auoA1 GLU 181 HB3 -0.14 -0.03 0.03 -0.04 1.99 1.81 1auoA1 GLU 181 HG2 0.07 0.15 -0.03 -0.04 2.34 2.49 1auoA1 GLU 181 HG3 -0.08 -0.06 -0.08 -0.04 2.34 2.08 1auoA1 HIS 182 H -0.03 0.42 -0.12 -0.55 8.41 8.13 1auoA1 HIS 182 HA -0.13 -0.00 0.15 -0.75 4.63 3.90 1auoA1 HIS 182 HB2 -0.01 0.10 0.14 -0.04 3.26 3.46 1auoA1 HIS 182 HB3 -0.27 0.01 -0.04 -0.04 3.20 2.86 1auoA1 HIS 182 HD2 0.05 0.02 -0.19 -0.04 6.97 6.81 1auoA1 HIS 182 HE1 -0.02 -0.12 -0.31 -0.04 7.75 7.25 1auoA1 LEU 183 H -0.17 0.34 -0.42 -0.55 8.37 7.57 1auoA1 LEU 183 HA -0.30 0.09 0.13 -0.75 4.35 3.52 1auoA1 LEU 183 HB2 -0.24 0.08 0.12 -0.04 1.64 1.55 1auoA1 LEU 183 HB3 -0.29 0.03 -0.04 -0.04 1.64 1.30 1auoA1 LEU 183 HG -0.20 0.08 -0.03 -0.04 1.64 1.45 1auoA1 LEU 183 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1auoA1 LEU 183 HD23 -0.98 0.01 -0.11 -0.04 0.89 -0.23 1auoA1 LYS 184 H -0.38 0.55 0.09 -0.55 8.42 8.13 1auoA1 LYS 184 HA -0.24 0.17 0.41 -0.75 4.32 3.91 1auoA1 LYS 184 HB2 -0.86 -0.00 0.06 -0.04 1.87 1.04 1auoA1 LYS 184 HB3 -0.35 0.04 0.09 -0.04 1.79 1.53 1auoA1 LYS 184 HG2 -0.16 -0.09 -0.04 -0.04 1.46 1.13 1auoA1 LYS 184 HG3 -0.14 -0.00 -0.14 -0.04 1.46 1.13 1auoA1 LYS 184 HD2 -0.15 0.12 0.14 -0.04 1.69 1.75 1auoA1 LYS 184 HD3 -0.22 -0.02 0.04 -0.04 1.68 1.44 1auoA1 LYS 184 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1auoA1 LYS 184 HE3 0.01 0.01 0.05 -0.04 2.99 3.03 1auoA1 SER 185 H -0.18 0.63 -0.24 -0.55 8.46 8.12 1auoA1 SER 185 HA -0.10 -0.01 0.36 -0.75 4.49 3.99 1auoA1 SER 185 HB2 -0.09 -0.08 0.09 -0.04 3.95 3.83 1auoA1 SER 185 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.73 1auoA1 ARG 186 H -0.13 0.46 -0.61 -0.55 8.46 7.63 1auoA1 ARG 186 HA -0.07 0.15 1.01 -0.75 4.34 4.68 1auoA1 ARG 186 HB2 -0.15 0.11 0.14 -0.04 1.90 1.97 1auoA1 ARG 186 HB3 -0.10 -0.08 0.17 -0.04 1.80 1.75 1auoA1 ARG 186 HG2 -0.08 -0.04 0.04 -0.04 1.67 1.55 1auoA1 ARG 186 HG3 -0.09 -0.02 -0.19 -0.04 1.67 1.33 1auoA1 ARG 186 HD2 -0.18 0.01 -0.06 -0.04 3.22 2.94 1auoA1 ARG 186 HD3 -0.13 -0.13 -0.05 -0.04 3.22 2.87 1auoA1 GLY 187 H -0.08 0.37 -0.10 -0.55 8.43 8.07 1auoA1 GLY 187 HA2 -0.04 -0.03 0.25 -0.51 4.01 3.68 1auoA1 GLY 187 HA3 -0.03 0.07 0.39 -0.51 4.01 3.93 1auoA1 VAL 188 H -0.08 0.28 -0.11 -0.55 8.24 7.78 1auoA1 VAL 188 HA 0.04 0.37 0.58 -0.75 4.13 4.37 1auoA1 VAL 188 HB -0.13 -0.21 -0.12 -0.04 2.12 1.62 1auoA1 VAL 188 HG13 0.07 0.04 -0.14 -0.04 0.97 0.91 1auoA1 VAL 188 HG23 -0.12 0.02 -0.05 -0.04 0.95 0.76 1auoA1 THR 189 H 0.08 0.29 0.09 -0.55 8.28 8.19 1auoA1 THR 189 HA 0.07 0.02 0.69 -0.75 4.39 4.42 1auoA1 THR 189 HB 0.14 0.01 0.12 -0.04 4.32 4.55 1auoA1 THR 189 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.20 1auoA1 VAL 190 H 0.09 0.27 0.12 -0.55 8.24 8.17 1auoA1 VAL 190 HA 0.21 0.28 0.91 -0.75 4.13 4.77 1auoA1 VAL 190 HB -0.02 0.05 -0.44 -0.04 2.12 1.67 1auoA1 VAL 190 HG13 -0.48 0.02 -0.04 -0.04 0.97 0.43 1auoA1 VAL 190 HG23 0.22 -0.02 -0.08 -0.04 0.95 1.02 1auoA1 THR 191 H 0.26 0.53 0.35 -0.55 8.28 8.86 1auoA1 THR 191 HA 0.36 0.17 0.89 -0.75 4.39 5.06 1auoA1 THR 191 HB 0.06 -0.09 0.15 -0.04 4.32 4.40 1auoA1 THR 191 HG23 0.15 0.00 -0.06 -0.04 1.22 1.27 1auoA1 TRP 192 H 0.31 0.22 0.15 -0.55 7.97 8.10 1auoA1 TRP 192 HA -0.13 0.34 1.15 -0.75 4.62 5.23 1auoA1 TRP 192 HB2 -1.75 0.02 -0.08 -0.04 3.23 1.38 1auoA1 TRP 192 HB3 -0.54 0.00 0.10 -0.04 3.23 2.75 1auoA1 TRP 192 HD1 -0.24 -0.00 -0.16 -0.04 7.22 6.78 1auoA1 TRP 192 HE1 -0.17 -0.05 -0.15 -0.04 10.20 9.79 1auoA1 TRP 192 HE3 -0.28 0.05 -0.07 -0.04 7.59 7.25 1auoA1 TRP 192 HZ2 -0.13 -0.05 -0.12 -0.04 7.44 7.10 1auoA1 TRP 192 HZ3 0.07 -0.00 -0.39 -0.04 7.13 6.77 1auoA1 TRP 192 HH2 -0.17 -0.04 -0.09 -0.04 7.19 6.85 1auoA1 GLN 193 H -0.90 0.68 0.39 -0.55 8.47 8.08 1auoA1 GLN 193 HA -0.43 0.15 0.92 -0.75 4.36 4.25 1auoA1 GLN 193 HB2 -0.19 -0.02 0.08 -0.04 2.15 1.98 1auoA1 GLN 193 HB3 -0.40 -0.03 -0.07 -0.04 2.02 1.48 1auoA1 GLN 193 HG2 -0.11 0.13 -0.41 -0.04 2.40 1.97 1auoA1 GLN 193 HG3 -0.05 -0.00 -0.16 -0.04 2.39 2.14 1auoA1 GLN 193 HE21 -0.14 -0.02 0.03 -0.04 6.97 6.80 1auoA1 GLN 193 HE22 -0.32 -0.01 0.13 -0.04 7.69 7.45 1auoA1 GLU 194 H -0.50 0.23 0.19 -0.55 8.60 7.97 1auoA1 GLU 194 HA -0.36 0.29 1.13 -0.75 4.29 4.59 1auoA1 GLU 194 HB2 -0.10 0.00 0.00 -0.04 2.09 1.96 1auoA1 GLU 194 HB3 -0.11 -0.01 -0.18 -0.04 1.99 1.65 1auoA1 GLU 194 HG2 0.02 -0.05 -0.20 -0.04 2.34 2.07 1auoA1 GLU 194 HG3 -0.02 0.01 -0.17 -0.04 2.34 2.11 1auoA1 TYR 195 H 0.04 0.43 0.48 -0.55 8.29 8.68 1auoA1 TYR 195 HA -0.01 0.24 0.92 -0.75 4.56 4.96 1auoA1 TYR 195 HB2 0.00 -0.05 0.00 -0.04 3.06 2.97 1auoA1 TYR 195 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 1auoA1 TYR 195 HD2 -0.05 0.04 -0.06 -0.04 7.15 7.04 1auoA1 TYR 195 HE2 -0.08 0.05 -0.14 -0.04 6.85 6.64 1auoA1 PRO 196 HA 0.20 0.02 0.71 -0.51 4.44 4.86 1auoA1 PRO 196 HB2 0.22 0.05 0.17 -0.04 2.28 2.68 1auoA1 PRO 196 HB3 0.18 0.06 0.14 -0.04 2.02 2.36 1auoA1 PRO 196 HG2 0.13 0.01 0.18 -0.04 2.03 2.31 1auoA1 PRO 196 HG3 0.10 0.09 0.13 -0.04 2.03 2.31 1auoA1 PRO 196 HD2 0.18 0.08 0.24 -0.04 3.68 4.13 1auoA1 PRO 196 HD3 0.07 0.19 0.18 -0.04 3.65 4.05 1auoA1 MET 197 H 0.25 0.31 0.39 -0.55 8.47 8.87 1auoA1 MET 197 HA 0.18 0.17 0.68 -0.75 4.52 4.80 1auoA1 MET 197 HB2 0.11 -0.09 -0.10 -0.04 2.15 2.03 1auoA1 MET 197 HB3 0.12 0.08 -0.44 -0.04 2.03 1.75 1auoA1 MET 197 HG2 0.17 -0.02 -0.18 -0.04 2.63 2.56 1auoA1 MET 197 HG3 0.14 0.31 -0.36 -0.04 2.56 2.61 1auoA1 MET 197 HE3 0.04 0.05 -0.13 -0.04 2.10 2.02 1auoA1 GLY 198 H 0.15 0.14 -0.03 -0.55 8.43 8.14 1auoA1 GLY 198 HA2 0.22 0.11 0.25 -0.51 4.01 4.08 1auoA1 GLY 198 HA3 0.17 0.06 0.28 -0.51 4.01 4.01 1auoA1 HIS 199 H 0.23 0.20 0.13 -0.55 8.41 8.43 1auoA1 HIS 199 HA 0.09 0.14 0.47 -0.75 4.63 4.58 1auoA1 HIS 199 HB2 0.08 -0.18 0.19 -0.04 3.26 3.31 1auoA1 HIS 199 HB3 0.11 0.07 0.31 -0.04 3.20 3.65 1auoA1 HIS 199 HD2 0.13 0.04 0.08 -0.04 6.97 7.17 1auoA1 HIS 199 HE1 -0.22 0.29 0.17 -0.04 7.75 7.95 1auoA1 GLU 200 H 0.17 0.50 0.25 -0.55 8.60 8.97 1auoA1 GLU 200 HA 0.08 0.17 0.64 -0.75 4.29 4.42 1auoA1 GLU 200 HB2 0.02 0.06 -0.00 -0.04 2.09 2.12 1auoA1 GLU 200 HB3 0.09 0.02 -0.48 -0.04 1.99 1.58 1auoA1 GLU 200 HG2 0.11 -0.05 -0.43 -0.04 2.34 1.93 1auoA1 GLU 200 HG3 0.05 0.05 -0.40 -0.04 2.34 1.99 1auoA1 VAL 201 H -0.07 0.26 0.10 -0.55 8.24 7.99 1auoA1 VAL 201 HA 0.00 0.13 0.79 -0.75 4.13 4.31 1auoA1 VAL 201 HB -0.13 0.02 0.03 -0.04 2.12 2.00 1auoA1 VAL 201 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 1auoA1 VAL 201 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 1auoA1 LEU 202 H -0.12 0.14 0.09 -0.55 8.37 7.93 1auoA1 LEU 202 HA -0.05 0.37 0.92 -0.75 4.35 4.84 1auoA1 LEU 202 HB2 -0.16 -0.08 0.01 -0.04 1.64 1.37 1auoA1 LEU 202 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1auoA1 LEU 202 HG 0.00 -0.06 -0.27 -0.04 1.64 1.27 1auoA1 LEU 202 HD13 0.06 0.04 -0.11 -0.04 0.93 0.87 1auoA1 LEU 202 HD23 0.01 0.05 -0.07 -0.04 0.89 0.83 1auoA1 PRO 203 HA -0.03 0.10 0.25 -0.51 4.44 4.24 1auoA1 PRO 203 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 1auoA1 PRO 203 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 1auoA1 PRO 203 HG2 -0.02 0.03 0.12 -0.04 2.03 2.11 1auoA1 PRO 203 HG3 -0.03 0.12 0.10 -0.04 2.03 2.17 1auoA1 PRO 203 HD2 -0.03 0.10 0.26 -0.04 3.68 3.97 1auoA1 PRO 203 HD3 -0.05 0.23 0.17 -0.04 3.65 3.97 1auoA1 GLN 204 H -0.04 0.08 -0.33 -0.55 8.47 7.63 1auoA1 GLN 204 HA 0.05 0.15 0.32 -0.75 4.36 4.12 1auoA1 GLN 204 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 1auoA1 GLN 204 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1auoA1 GLN 204 HG2 0.11 0.05 -0.02 -0.04 2.40 2.50 1auoA1 GLN 204 HG3 0.25 0.02 -0.15 -0.04 2.39 2.46 1auoA1 GLN 204 HE21 0.22 0.05 -0.01 -0.04 6.97 7.18 1auoA1 GLN 204 HE22 0.21 0.02 -0.03 -0.04 7.69 7.85 1auoA1 GLU 205 H -0.27 0.06 -0.17 -0.55 8.60 7.68 1auoA1 GLU 205 HA -0.45 0.10 0.41 -0.75 4.29 3.60 1auoA1 GLU 205 HB2 -1.18 -0.02 0.07 -0.04 2.09 0.92 1auoA1 GLU 205 HB3 -0.32 0.07 0.19 -0.04 1.99 1.89 1auoA1 GLU 205 HG2 -0.13 0.06 -0.23 -0.04 2.34 2.00 1auoA1 GLU 205 HG3 -0.35 0.04 0.00 -0.04 2.34 1.98 1auoA1 ILE 206 H -0.05 0.35 -0.31 -0.55 8.25 7.69 1auoA1 ILE 206 HA 0.07 0.04 0.27 -0.75 4.18 3.81 1auoA1 ILE 206 HB 0.01 0.12 0.03 -0.04 1.89 2.01 1auoA1 ILE 206 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1auoA1 ILE 206 HG13 0.03 -0.10 -0.16 -0.04 1.21 0.94 1auoA1 ILE 206 HG23 0.01 0.02 -0.18 -0.04 0.93 0.73 1auoA1 ILE 206 HD13 -0.04 -0.01 -0.29 -0.04 0.88 0.50 1auoA1 HIS 207 H 0.12 0.34 -0.19 -0.55 8.41 8.14 1auoA1 HIS 207 HA 0.03 0.06 0.44 -0.75 4.63 4.41 1auoA1 HIS 207 HB2 0.02 0.02 0.14 -0.04 3.26 3.40 1auoA1 HIS 207 HB3 0.03 0.17 0.21 -0.04 3.20 3.57 1auoA1 HIS 207 HD2 0.06 0.01 -0.15 -0.04 6.97 6.84 1auoA1 HIS 207 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1auoA1 ASP 208 H 0.12 0.42 -0.25 -0.55 8.40 8.14 1auoA1 ASP 208 HA 0.08 0.04 0.27 -0.75 4.63 4.26 1auoA1 ASP 208 HB2 0.14 0.08 0.10 -0.04 2.71 2.99 1auoA1 ASP 208 HB3 0.15 -0.01 -0.03 -0.04 2.70 2.77 1auoA1 ILE 209 H 0.06 0.39 -0.22 -0.55 8.25 7.92 1auoA1 ILE 209 HA 0.08 0.04 0.45 -0.75 4.18 4.00 1auoA1 ILE 209 HB 0.12 0.08 0.12 -0.04 1.89 2.17 1auoA1 ILE 209 HG12 -0.08 -0.00 -0.04 -0.04 1.49 1.32 1auoA1 ILE 209 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 1auoA1 ILE 209 HG23 0.22 -0.00 -0.17 -0.04 0.93 0.94 1auoA1 ILE 209 HD13 0.10 -0.03 -0.17 -0.04 0.88 0.74 1auoA1 GLY 210 H 0.03 0.50 -0.25 -0.55 8.43 8.16 1auoA1 GLY 210 HA2 0.06 0.00 0.27 -0.51 4.01 3.84 1auoA1 GLY 210 HA3 -0.02 0.07 0.31 -0.51 4.01 3.87 1auoA1 ALA 211 H -0.12 0.61 -0.03 -0.55 8.40 8.33 1auoA1 ALA 211 HA -0.05 0.01 0.36 -0.75 4.34 3.92 1auoA1 ALA 211 HB3 -0.04 0.01 0.07 -0.04 1.41 1.42 1auoA1 TRP 212 H 0.23 0.45 -0.36 -0.55 7.97 7.74 1auoA1 TRP 212 HA -0.00 0.02 0.28 -0.75 4.62 4.17 1auoA1 TRP 212 HB2 0.01 -0.00 0.07 -0.04 3.23 3.28 1auoA1 TRP 212 HB3 -0.01 0.03 0.14 -0.04 3.23 3.35 1auoA1 TRP 212 HD1 0.05 -0.04 -0.03 -0.04 7.22 7.16 1auoA1 TRP 212 HE1 0.09 0.03 -0.10 -0.04 10.20 10.18 1auoA1 TRP 212 HE3 -0.09 0.05 -0.33 -0.04 7.59 7.17 1auoA1 TRP 212 HZ2 0.12 -0.01 -0.27 -0.04 7.44 7.25 1auoA1 TRP 212 HZ3 -0.00 -0.03 -0.23 -0.04 7.13 6.83 1auoA1 TRP 212 HH2 0.21 0.05 -0.12 -0.04 7.19 7.29 1auoA1 LEU 213 H 0.20 0.60 -0.07 -0.55 8.37 8.55 1auoA1 LEU 213 HA -0.29 0.07 0.32 -0.75 4.35 3.70 1auoA1 LEU 213 HB2 0.04 0.09 0.10 -0.04 1.64 1.82 1auoA1 LEU 213 HB3 -0.16 -0.02 -0.11 -0.04 1.64 1.31 1auoA1 LEU 213 HG 0.14 -0.02 -0.09 -0.04 1.64 1.63 1auoA1 LEU 213 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 1auoA1 LEU 213 HD23 -1.03 0.00 -0.14 -0.04 0.89 -0.32 1auoA1 ALA 214 H -0.03 0.70 -0.11 -0.55 8.40 8.40 1auoA1 ALA 214 HA -0.05 -0.02 0.30 -0.75 4.34 3.80 1auoA1 ALA 214 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1auoA1 ALA 215 H -0.14 0.32 -0.52 -0.55 8.40 7.51 1auoA1 ALA 215 HA -0.09 -0.01 0.26 -0.75 4.34 3.74 1auoA1 ALA 215 HB3 -0.18 0.02 0.06 -0.04 1.41 1.26 1auoA1 ARG 216 H -0.37 0.33 -0.08 -0.55 8.46 7.79 1auoA1 ARG 216 HA -0.20 0.04 0.47 -0.75 4.34 3.89 1auoA1 ARG 216 HB2 -0.26 0.01 0.14 -0.04 1.90 1.75 1auoA1 ARG 216 HB3 -0.02 0.08 0.11 -0.04 1.80 1.93 1auoA1 ARG 216 HG2 -1.26 0.15 0.12 -0.04 1.67 0.63 1auoA1 ARG 216 HG3 -1.70 -0.10 -0.03 -0.04 1.67 -0.20 1auoA1 ARG 216 HD2 -0.99 -0.10 -0.01 -0.04 3.22 2.07 1auoA1 ARG 216 HD3 -0.29 0.15 0.09 -0.04 3.22 3.13 1auoA1 LEU 217 H -0.10 0.36 -0.22 -0.55 8.37 7.86 1auoA1 LEU 217 HA 0.05 0.10 0.34 -0.75 4.35 4.08 1auoA1 LEU 217 HB2 -0.04 0.03 0.01 -0.04 1.64 1.60 1auoA1 LEU 217 HB3 0.01 -0.10 -0.04 -0.04 1.64 1.47 1auoA1 LEU 217 HG -0.08 0.08 -0.06 -0.04 1.64 1.55 1auoA1 LEU 217 HD13 -0.04 -0.05 -0.17 -0.04 0.93 0.64 1auoA1 LEU 217 HD23 0.27 0.02 -0.07 -0.04 0.89 1.07 1auoA1 GLY 218 H -0.05 0.29 -0.28 -0.55 8.43 7.84 1auoA1 GLY 218 HA2 -0.01 0.03 0.12 -0.51 4.01 3.63 1auoA1 GLY 218 HA3 -0.02 0.03 0.17 -0.51 4.01 3.67