============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 4 0.840 41.512 31.135 29.209 -99.200 -91.000 TRP 7 1.040 44.464 21.410 29.131 -99.200 -91.000 TRP6 7 1.020 43.240 20.135 30.677 -99.200 -91.000 TRP 26 1.040 61.747 14.351 16.808 -99.200 -91.000 TRP6 26 1.020 61.736 12.338 18.048 -99.200 -91.000 PHE 28 1.000 62.747 19.601 23.916 -99.200 -91.000 TYR 69 0.840 57.524 12.652 10.245 -99.200 -91.000 PHE 74 1.000 51.918 11.346 21.049 -99.200 -91.000 PHE 76 1.000 61.464 4.702 23.339 -99.200 -91.000 TYR 89 0.840 68.286 8.697 28.560 -99.200 -91.000 TYR 91 0.840 67.478 18.528 24.848 -99.200 -91.000 TYR 107 0.840 60.625 5.659 37.678 -99.200 -91.000 TYR 113 0.840 49.699 7.398 17.664 -99.200 -91.000 TYR 118 0.840 43.735 15.929 6.472 -99.200 -91.000 TRP 122 1.040 33.322 21.755 16.740 -99.200 -91.000 TRP6 122 1.020 32.921 23.456 18.300 -99.200 -91.000 TYR 130 0.840 36.848 16.288 25.995 -99.200 -91.000 PHE 144 1.000 56.274 30.251 14.986 -99.200 -91.000 TYR 147 0.840 54.341 35.695 19.551 -99.200 -91.000 PHE 152 1.000 53.062 34.905 13.901 -99.200 -91.000 HIS 162 0.900 59.464 24.358 16.315 -99.200 -91.000 TYR 169 0.840 39.269 26.286 23.762 -99.200 -91.000 TYR 177 0.840 43.768 33.723 23.179 -99.200 -91.000 TRP 178 1.040 44.184 27.231 17.818 -99.200 -91.000 TRP6 178 1.020 42.733 25.642 18.747 -99.200 -91.000 TRP 184 1.040 62.360 27.333 19.198 -99.200 -91.000 TRP6 184 1.020 61.422 28.661 17.509 -99.200 -91.000 TRP 188 1.040 59.952 32.603 19.923 -99.200 -91.000 TRP6 188 1.020 57.824 31.636 20.126 -99.200 -91.000 TYR 193 0.840 53.515 28.805 27.928 -99.200 -91.000 TYR 214 0.840 43.659 12.948 21.320 -99.200 -91.000 TYR 218 0.840 42.759 2.710 27.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aecA1 LEU 1 HA 0.02 -0.02 0.17 -0.75 4.35 3.76 1aecA1 LEU 1 HB2 0.06 -0.04 -0.08 -0.04 1.64 1.53 1aecA1 LEU 1 HB3 -0.03 0.06 -0.07 -0.04 1.64 1.57 1aecA1 LEU 1 HG 0.05 -0.05 -0.01 -0.04 1.64 1.59 1aecA1 LEU 1 HD13 -0.81 -0.00 -0.15 -0.04 0.93 -0.08 1aecA1 LEU 1 HD23 -0.11 0.00 0.01 -0.04 0.89 0.76 1aecA1 PRO 2 HA 0.02 0.02 0.50 -0.51 4.44 4.47 1aecA1 PRO 2 HB2 -0.11 0.04 -0.10 -0.04 2.28 2.06 1aecA1 PRO 2 HB3 -0.06 0.01 0.16 -0.04 2.02 2.09 1aecA1 PRO 2 HG2 -0.10 0.08 0.07 -0.04 2.03 2.04 1aecA1 PRO 2 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1aecA1 PRO 2 HD2 0.02 0.09 0.11 -0.04 3.68 3.85 1aecA1 PRO 2 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 1aecA1 SER 3 H 0.03 0.12 0.17 -0.55 8.46 8.23 1aecA1 SER 3 HA 0.11 0.18 0.65 -0.75 4.49 4.67 1aecA1 SER 3 HB2 0.04 -0.04 0.09 -0.04 3.95 3.99 1aecA1 SER 3 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1aecA1 TYR 4 H -0.02 0.16 -0.11 -0.55 8.29 7.76 1aecA1 TYR 4 HA -0.31 0.27 0.77 -0.75 4.56 4.54 1aecA1 TYR 4 HB2 -0.11 -0.01 -0.13 -0.04 3.06 2.77 1aecA1 TYR 4 HB3 -0.14 -0.05 0.00 -0.04 2.98 2.75 1aecA1 TYR 4 HD2 -0.14 -0.07 0.01 -0.04 7.15 6.92 1aecA1 TYR 4 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 1aecA1 VAL 5 H -1.15 0.68 0.32 -0.55 8.24 7.54 1aecA1 VAL 5 HA -0.64 0.14 0.66 -0.75 4.13 3.54 1aecA1 VAL 5 HB -1.11 -0.13 0.01 -0.04 2.12 0.84 1aecA1 VAL 5 HG13 -0.66 0.05 -0.14 -0.04 0.97 0.18 1aecA1 VAL 5 HG23 -0.48 0.02 -0.18 -0.04 0.95 0.26 1aecA1 ASP 6 H -0.62 0.27 0.04 -0.55 8.40 7.55 1aecA1 ASP 6 HA -0.32 0.19 0.59 -0.75 4.63 4.34 1aecA1 ASP 6 HB2 -0.54 0.10 -0.08 -0.04 2.71 2.15 1aecA1 ASP 6 HB3 -0.13 -0.01 0.14 -0.04 2.70 2.65 1aecA1 TRP 7 H -0.02 0.82 0.25 -0.55 7.97 8.48 1aecA1 TRP 7 HE1 -0.05 0.60 -0.21 -0.04 10.20 10.50 1aecA1 TRP 7 HA -0.04 0.12 0.37 -0.75 4.62 4.32 1aecA1 TRP 7 HB2 -0.01 0.05 0.15 -0.04 3.23 3.38 1aecA1 TRP 7 HB3 -0.00 -0.02 0.02 -0.04 3.23 3.18 1aecA1 TRP 7 HD1 -0.02 -0.02 -0.18 -0.04 7.22 6.95 1aecA1 TRP 7 HE3 -0.01 -0.13 0.02 -0.04 7.59 7.43 1aecA1 TRP 7 HZ2 -0.03 0.14 -0.67 -0.04 7.44 6.84 1aecA1 TRP 7 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.08 1aecA1 TRP 7 HH2 0.02 0.05 -0.05 -0.04 7.19 7.16 1aecA1 ARG 8 H 0.05 0.10 -0.35 -0.55 8.46 7.72 1aecA1 ARG 8 HA 0.10 0.06 0.48 -0.75 4.34 4.23 1aecA1 ARG 8 HB2 -0.03 -0.00 -0.02 -0.04 1.90 1.81 1aecA1 ARG 8 HB3 0.01 0.06 0.02 -0.04 1.80 1.84 1aecA1 ARG 8 HG2 0.07 0.07 -0.03 -0.04 1.67 1.74 1aecA1 ARG 8 HG3 0.04 -0.07 -0.04 -0.04 1.67 1.56 1aecA1 ARG 8 HD2 -0.21 0.04 -0.05 -0.04 3.22 2.96 1aecA1 ARG 8 HD3 -0.57 0.02 -0.07 -0.04 3.22 2.56 1aecA1 SER 9 H -0.03 0.39 -0.23 -0.55 8.46 8.04 1aecA1 SER 9 HA 0.01 0.11 0.53 -0.75 4.49 4.39 1aecA1 SER 9 HB2 -0.02 0.00 0.12 -0.04 3.95 4.02 1aecA1 SER 9 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1aecA1 ALA 10 H 0.05 0.15 -0.55 -0.55 8.40 7.51 1aecA1 ALA 10 HA 0.05 0.20 0.81 -0.75 4.34 4.64 1aecA1 ALA 10 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 1aecA1 GLY 11 H 0.08 0.21 -0.25 -0.55 8.43 7.93 1aecA1 GLY 11 HA2 0.07 0.01 0.29 -0.51 4.01 3.87 1aecA1 GLY 11 HA3 0.07 0.11 0.37 -0.51 4.01 4.04 1aecA1 ALA 12 H 0.18 0.33 -0.11 -0.55 8.40 8.26 1aecA1 ALA 12 HA 0.06 0.23 0.76 -0.75 4.34 4.64 1aecA1 ALA 12 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 1aecA1 VAL 13 H 0.10 0.14 -0.29 -0.55 8.24 7.64 1aecA1 VAL 13 HA 0.07 0.16 0.91 -0.75 4.13 4.52 1aecA1 VAL 13 HB 0.14 -0.05 -0.02 -0.04 2.12 2.15 1aecA1 VAL 13 HG13 0.19 0.07 -0.14 -0.04 0.97 1.05 1aecA1 VAL 13 HG23 0.18 -0.00 -0.36 -0.04 0.95 0.73 1aecA1 VAL 14 H 0.05 0.13 0.01 -0.55 8.24 7.88 1aecA1 VAL 14 HA 0.05 0.05 0.42 -0.75 4.13 3.90 1aecA1 VAL 14 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1aecA1 VAL 14 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 1aecA1 VAL 14 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.80 1aecA1 ASP 15 H 0.05 0.05 0.11 -0.55 8.40 8.07 1aecA1 ASP 15 HA 0.10 0.07 0.42 -0.75 4.63 4.47 1aecA1 ASP 15 HB2 0.05 -0.04 0.07 -0.04 2.71 2.74 1aecA1 ASP 15 HB3 0.06 0.05 0.07 -0.04 2.70 2.84 1aecA1 ILE 16 H 0.08 0.10 0.14 -0.55 8.25 8.01 1aecA1 ILE 16 HA -0.04 0.03 0.46 -0.75 4.18 3.88 1aecA1 ILE 16 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 1aecA1 ILE 16 HG12 -0.00 -0.08 0.12 -0.04 1.49 1.49 1aecA1 ILE 16 HG13 -0.06 0.29 0.13 -0.04 1.21 1.53 1aecA1 ILE 16 HG23 -0.02 0.02 -0.30 -0.04 0.93 0.60 1aecA1 ILE 16 HD13 -0.63 0.01 0.00 -0.04 0.88 0.22 1aecA1 LYS 17 H -0.02 0.17 0.22 -0.55 8.42 8.24 1aecA1 LYS 17 HA 0.04 0.18 0.78 -0.75 4.32 4.57 1aecA1 LYS 17 HB2 0.16 -0.02 0.07 -0.04 1.87 2.04 1aecA1 LYS 17 HB3 0.20 -0.06 0.09 -0.04 1.79 1.98 1aecA1 LYS 17 HG2 0.05 0.03 -0.09 -0.04 1.46 1.41 1aecA1 LYS 17 HG3 0.04 0.24 -0.12 -0.04 1.46 1.58 1aecA1 LYS 17 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1aecA1 LYS 17 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.56 1aecA1 LYS 17 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1aecA1 LYS 17 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 1aecA1 SER 18 H 0.03 0.22 0.10 -0.55 8.46 8.27 1aecA1 SER 18 HA -0.08 0.15 0.78 -0.75 4.49 4.59 1aecA1 SER 18 HB2 0.03 -0.01 -0.16 -0.04 3.95 3.77 1aecA1 SER 18 HB3 0.05 0.04 0.09 -0.04 3.93 4.07 1aecA1 GLN 19 H -0.24 0.67 0.28 -0.55 8.47 8.63 1aecA1 GLN 19 HE21 0.12 -0.20 0.05 -0.04 6.97 6.89 1aecA1 GLN 19 HE22 0.04 0.45 0.01 -0.04 7.69 8.15 1aecA1 GLN 19 HA -0.24 0.05 0.57 -0.75 4.36 3.99 1aecA1 GLN 19 HB2 -0.23 -0.06 0.06 -0.04 2.15 1.88 1aecA1 GLN 19 HB3 -1.42 -0.08 0.04 -0.04 2.02 0.52 1aecA1 GLN 19 HG2 -0.04 0.21 0.15 -0.04 2.40 2.67 1aecA1 GLN 19 HG3 -0.02 0.30 -0.12 -0.04 2.39 2.51 1aecA1 GLY 20 H -0.02 0.01 -0.10 -0.55 8.43 7.77 1aecA1 GLY 20 HA2 -0.03 0.05 0.29 -0.51 4.01 3.80 1aecA1 GLY 20 HA3 0.04 0.04 0.35 -0.51 4.01 3.93 1aecA1 GLU 21 H -0.01 0.13 0.20 -0.55 8.60 8.37 1aecA1 GLU 21 HA -0.05 0.12 0.39 -0.75 4.29 4.00 1aecA1 GLU 21 HB2 -0.02 0.02 0.15 -0.04 2.09 2.19 1aecA1 GLU 21 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 1aecA1 GLU 21 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 1aecA1 GLU 21 HG3 -0.06 -0.09 -0.01 -0.04 2.34 2.14 1aecA1 CYS 22 H 0.04 0.12 -0.09 -0.55 8.50 8.02 1aecA1 CYS 22 HA 0.04 0.05 0.48 -0.75 4.58 4.40 1aecA1 CYS 22 HB2 0.03 0.29 0.04 -0.04 2.97 3.28 1aecA1 CYS 22 HB3 0.18 0.13 0.14 -0.04 2.97 3.37 1aecA1 GLY 23 H 0.08 0.35 0.31 -0.55 8.43 8.62 1aecA1 GLY 23 HA2 0.09 0.09 0.53 -0.51 4.01 4.21 1aecA1 GLY 23 HA3 0.09 0.15 0.46 -0.51 4.01 4.20 1aecA1 GLY 24 H 0.10 0.67 -0.35 -0.55 8.43 8.31 1aecA1 GLY 24 HA2 -0.06 0.23 0.58 -0.51 4.01 4.26 1aecA1 GLY 24 HA3 -0.01 0.01 0.19 -0.51 4.01 3.69 1aecA1 CYS 25 H 0.05 0.28 -0.26 -0.55 8.50 8.02 1aecA1 CYS 25 HA -0.10 0.06 0.26 -0.75 4.58 4.05 1aecA1 CYS 25 HB2 -0.44 0.30 0.17 -0.04 2.97 2.96 1aecA1 CYS 25 HB3 -0.01 0.09 0.14 -0.04 2.97 3.14 1aecA1 TRP 26 H 0.08 0.17 -0.33 -0.55 7.97 7.34 1aecA1 TRP 26 HE1 -0.05 0.49 -0.10 -0.04 10.20 10.50 1aecA1 TRP 26 HA -0.17 0.05 0.28 -0.75 4.62 4.01 1aecA1 TRP 26 HB2 -0.18 -0.08 -0.57 -0.04 3.23 2.37 1aecA1 TRP 26 HB3 -0.19 0.15 -0.25 -0.04 3.23 2.89 1aecA1 TRP 26 HD1 -0.10 0.04 -0.06 -0.04 7.22 7.07 1aecA1 TRP 26 HE3 -0.16 -0.01 -0.40 -0.04 7.59 6.97 1aecA1 TRP 26 HZ2 -0.07 -0.03 -0.13 -0.04 7.44 7.16 1aecA1 TRP 26 HZ3 -0.13 0.04 -0.17 -0.04 7.13 6.83 1aecA1 TRP 26 HH2 -0.15 0.30 -0.38 -0.04 7.19 6.92 1aecA1 ALA 27 H -1.61 0.24 -0.31 -0.55 8.40 6.17 1aecA1 ALA 27 HA -0.78 0.07 0.41 -0.75 4.34 3.28 1aecA1 ALA 27 HB3 -1.25 0.04 0.04 -0.04 1.41 0.20 1aecA1 PHE 28 H -0.19 0.41 -0.15 -0.55 8.34 7.86 1aecA1 PHE 28 HA -0.29 0.01 0.37 -0.75 4.62 3.96 1aecA1 PHE 28 HB2 -0.29 0.09 0.09 -0.04 3.15 3.00 1aecA1 PHE 28 HB3 -0.24 0.03 -0.07 -0.04 3.06 2.74 1aecA1 PHE 28 HD2 -0.30 0.13 -0.10 -0.04 7.28 6.97 1aecA1 PHE 28 HE2 -0.45 -0.02 -0.08 -0.04 7.38 6.79 1aecA1 PHE 28 HZ -1.61 0.04 -0.09 -0.04 7.32 5.62 1aecA1 SER 29 H -0.14 0.50 -0.28 -0.55 8.46 8.00 1aecA1 SER 29 HA -0.08 0.06 0.26 -0.75 4.49 3.97 1aecA1 SER 29 HB2 -0.15 0.02 -0.22 -0.04 3.95 3.56 1aecA1 SER 29 HB3 -0.13 0.01 0.09 -0.04 3.93 3.86 1aecA1 ALA 30 H -0.20 0.44 -0.15 -0.55 8.40 7.95 1aecA1 ALA 30 HA -0.23 0.03 0.34 -0.75 4.34 3.73 1aecA1 ALA 30 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 1aecA1 ILE 31 H -0.19 0.52 -0.25 -0.55 8.25 7.77 1aecA1 ILE 31 HA -0.05 0.02 0.26 -0.75 4.18 3.65 1aecA1 ILE 31 HB -0.28 0.11 0.07 -0.04 1.89 1.76 1aecA1 ILE 31 HG12 -0.28 0.15 -0.02 -0.04 1.49 1.29 1aecA1 ILE 31 HG13 -0.32 -0.13 -0.41 -0.04 1.21 0.31 1aecA1 ILE 31 HG23 -0.14 0.01 -0.21 -0.04 0.93 0.54 1aecA1 ILE 31 HD13 -0.09 -0.00 -0.21 -0.04 0.88 0.54 1aecA1 ALA 32 H -0.07 0.53 -0.19 -0.55 8.40 8.12 1aecA1 ALA 32 HA -0.02 -0.02 0.35 -0.75 4.34 3.88 1aecA1 ALA 32 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1aecA1 THR 33 H 0.04 0.44 -0.27 -0.55 8.28 7.94 1aecA1 THR 33 HA -0.03 0.11 0.56 -0.75 4.39 4.28 1aecA1 THR 33 HB 0.05 0.11 0.10 -0.04 4.32 4.53 1aecA1 THR 33 HG23 0.05 -0.03 -0.27 -0.04 1.22 0.93 1aecA1 VAL 34 H 0.08 0.45 -0.11 -0.55 8.24 8.11 1aecA1 VAL 34 HA -0.02 0.02 0.52 -0.75 4.13 3.90 1aecA1 VAL 34 HB 0.03 0.06 0.11 -0.04 2.12 2.28 1aecA1 VAL 34 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1aecA1 VAL 34 HG23 0.17 0.04 -0.03 -0.04 0.95 1.08 1aecA1 GLU 35 H -0.01 0.65 -0.04 -0.55 8.60 8.65 1aecA1 GLU 35 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1aecA1 GLU 35 HB2 -0.02 0.17 0.19 -0.04 2.09 2.39 1aecA1 GLU 35 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1aecA1 GLU 35 HG2 -0.01 0.21 0.20 -0.04 2.34 2.70 1aecA1 GLU 35 HG3 -0.03 0.10 0.09 -0.04 2.34 2.46 1aecA1 GLY 36 H -0.05 0.34 -0.26 -0.55 8.43 7.92 1aecA1 GLY 36 HA2 -0.10 0.19 0.51 -0.51 4.01 4.10 1aecA1 GLY 36 HA3 -0.16 0.07 0.44 -0.51 4.01 3.84 1aecA1 ILE 37 H -0.11 0.55 0.04 -0.55 8.25 8.19 1aecA1 ILE 37 HA -0.17 0.08 0.44 -0.75 4.18 3.77 1aecA1 ILE 37 HB -0.12 0.13 0.15 -0.04 1.89 2.02 1aecA1 ILE 37 HG12 -0.08 -0.07 -0.01 -0.04 1.49 1.29 1aecA1 ILE 37 HG13 -0.08 -0.08 0.04 -0.04 1.21 1.06 1aecA1 ILE 37 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1aecA1 ILE 37 HD13 -0.11 0.01 0.10 -0.04 0.88 0.84 1aecA1 ASN 38 H -0.05 0.53 -0.24 -0.55 8.53 8.22 1aecA1 ASN 38 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 1aecA1 ASN 38 HD22 0.00 0.06 0.00 -0.04 7.74 7.77 1aecA1 ASN 38 HA -0.03 -0.04 0.47 -0.75 4.76 4.42 1aecA1 ASN 38 HB2 -0.01 0.03 0.13 -0.04 2.88 2.98 1aecA1 ASN 38 HB3 -0.01 0.13 0.19 -0.04 2.79 3.06 1aecA1 LYS 39 H -0.04 0.53 -0.12 -0.55 8.42 8.24 1aecA1 LYS 39 HA 0.00 0.02 0.23 -0.75 4.32 3.82 1aecA1 LYS 39 HB2 0.01 -0.08 -0.01 -0.04 1.87 1.74 1aecA1 LYS 39 HB3 -0.02 0.18 0.19 -0.04 1.79 2.10 1aecA1 LYS 39 HG2 0.05 0.07 -0.29 -0.04 1.46 1.26 1aecA1 LYS 39 HG3 0.05 0.02 -0.42 -0.04 1.46 1.06 1aecA1 LYS 39 HD2 0.03 -0.19 -0.41 -0.04 1.69 1.07 1aecA1 LYS 39 HD3 0.03 -0.13 -0.31 -0.04 1.68 1.23 1aecA1 LYS 39 HE2 0.06 0.11 -0.06 -0.04 2.99 3.05 1aecA1 LYS 39 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 1aecA1 ILE 40 H -0.07 0.45 -0.12 -0.55 8.25 7.96 1aecA1 ILE 40 HA 0.03 0.04 0.35 -0.75 4.18 3.84 1aecA1 ILE 40 HB -0.13 0.02 0.23 -0.04 1.89 1.97 1aecA1 ILE 40 HG12 -0.06 -0.03 0.06 -0.04 1.49 1.41 1aecA1 ILE 40 HG13 -0.17 0.04 0.10 -0.04 1.21 1.14 1aecA1 ILE 40 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.86 1aecA1 ILE 40 HD13 -0.89 0.02 0.04 -0.04 0.88 0.01 1aecA1 VAL 41 H -0.03 0.50 -0.08 -0.55 8.24 8.08 1aecA1 VAL 41 HA 0.01 0.22 0.85 -0.75 4.13 4.45 1aecA1 VAL 41 HB 0.01 -0.12 0.11 -0.04 2.12 2.08 1aecA1 VAL 41 HG13 -0.03 0.12 0.10 -0.04 0.97 1.12 1aecA1 VAL 41 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.76 1aecA1 THR 42 H -0.00 0.57 0.02 -0.55 8.28 8.32 1aecA1 THR 42 HA 0.01 0.13 0.74 -0.75 4.39 4.52 1aecA1 THR 42 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1aecA1 THR 42 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 1aecA1 GLY 43 H 0.01 0.40 -0.08 -0.55 8.43 8.22 1aecA1 GLY 43 HA2 0.03 0.13 0.32 -0.51 4.01 3.97 1aecA1 GLY 43 HA3 0.02 0.03 0.48 -0.51 4.01 4.03 1aecA1 VAL 44 H 0.01 0.13 -0.29 -0.55 8.24 7.53 1aecA1 VAL 44 HA 0.01 0.18 0.92 -0.75 4.13 4.49 1aecA1 VAL 44 HB 0.01 -0.03 -0.03 -0.04 2.12 2.03 1aecA1 VAL 44 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1aecA1 VAL 44 HG23 0.01 0.04 -0.15 -0.04 0.95 0.80 1aecA1 LEU 45 H 0.02 0.19 0.10 -0.55 8.37 8.13 1aecA1 LEU 45 HA 0.01 0.16 0.81 -0.75 4.35 4.57 1aecA1 LEU 45 HB2 0.03 0.25 0.09 -0.04 1.64 1.97 1aecA1 LEU 45 HB3 0.02 -0.06 0.14 -0.04 1.64 1.70 1aecA1 LEU 45 HG 0.02 -0.11 -0.38 -0.04 1.64 1.13 1aecA1 LEU 45 HD13 0.02 0.00 -0.18 -0.04 0.93 0.73 1aecA1 LEU 45 HD23 0.04 0.01 -0.34 -0.04 0.89 0.55 1aecA1 ILE 46 H 0.00 0.30 0.11 -0.55 8.25 8.12 1aecA1 ILE 46 HA -0.00 0.10 0.80 -0.75 4.18 4.33 1aecA1 ILE 46 HB 0.01 0.02 -0.00 -0.04 1.89 1.88 1aecA1 ILE 46 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 1aecA1 ILE 46 HG13 0.00 -0.01 -0.61 -0.04 1.21 0.55 1aecA1 ILE 46 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.74 1aecA1 ILE 46 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1aecA1 SER 47 H 0.00 0.16 0.09 -0.55 8.46 8.17 1aecA1 SER 47 HA -0.01 0.12 0.68 -0.75 4.49 4.52 1aecA1 SER 47 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1aecA1 SER 47 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 1aecA1 LEU 48 H -0.04 0.18 0.17 -0.55 8.37 8.13 1aecA1 LEU 48 HA 0.00 0.09 0.89 -0.75 4.35 4.58 1aecA1 LEU 48 HB2 -0.04 -0.01 -0.00 -0.04 1.64 1.54 1aecA1 LEU 48 HB3 -0.02 0.06 0.01 -0.04 1.64 1.65 1aecA1 LEU 48 HG -0.00 0.14 -0.35 -0.04 1.64 1.39 1aecA1 LEU 48 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1aecA1 LEU 48 HD23 0.04 0.02 -0.29 -0.04 0.89 0.62 1aecA1 SER 49 H -0.03 0.56 0.09 -0.55 8.46 8.53 1aecA1 SER 49 HA -0.12 0.05 0.60 -0.75 4.49 4.27 1aecA1 SER 49 HB2 0.01 0.24 -0.33 -0.04 3.95 3.83 1aecA1 SER 49 HB3 -0.07 0.04 0.06 -0.04 3.93 3.92 1aecA1 GLU 50 H -0.31 0.30 0.22 -0.55 8.60 8.26 1aecA1 GLU 50 HA -0.46 0.16 0.49 -0.75 4.29 3.73 1aecA1 GLU 50 HB2 -0.74 -0.01 0.07 -0.04 2.09 1.36 1aecA1 GLU 50 HB3 -0.86 -0.04 -0.07 -0.04 1.99 0.98 1aecA1 GLU 50 HG2 -2.62 -0.02 -0.12 -0.04 2.34 -0.46 1aecA1 GLU 50 HG3 -0.84 0.10 -0.20 -0.04 2.34 1.36 1aecA1 GLN 51 H -0.17 0.19 -0.11 -0.55 8.47 7.84 1aecA1 GLN 51 HE21 -0.04 0.34 0.16 -0.04 6.97 7.39 1aecA1 GLN 51 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1aecA1 GLN 51 HA -0.08 0.01 0.28 -0.75 4.36 3.81 1aecA1 GLN 51 HB2 0.06 -0.09 -0.09 -0.04 2.15 2.00 1aecA1 GLN 51 HB3 -0.23 0.19 -0.16 -0.04 2.02 1.78 1aecA1 GLN 51 HG2 0.11 0.27 0.02 -0.04 2.40 2.76 1aecA1 GLN 51 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.25 1aecA1 GLU 52 H -0.51 0.14 -0.47 -0.55 8.60 7.21 1aecA1 GLU 52 HA -0.86 0.05 0.33 -0.75 4.29 3.05 1aecA1 GLU 52 HB2 -0.57 0.02 0.02 -0.04 2.09 1.53 1aecA1 GLU 52 HB3 -0.25 0.14 0.03 -0.04 1.99 1.87 1aecA1 GLU 52 HG2 -0.07 0.03 -0.21 -0.04 2.34 2.05 1aecA1 GLU 52 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 1aecA1 LEU 53 H -0.33 0.24 -0.32 -0.55 8.37 7.42 1aecA1 LEU 53 HA -0.51 0.12 0.43 -0.75 4.35 3.65 1aecA1 LEU 53 HB2 -0.44 0.07 0.13 -0.04 1.64 1.36 1aecA1 LEU 53 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.44 1aecA1 LEU 53 HG -0.21 0.14 0.08 -0.04 1.64 1.61 1aecA1 LEU 53 HD13 -0.19 -0.03 0.01 -0.04 0.93 0.68 1aecA1 LEU 53 HD23 0.04 0.01 -0.03 -0.04 0.89 0.88 1aecA1 ILE 54 H -0.24 0.43 -0.16 -0.55 8.25 7.73 1aecA1 ILE 54 HA 0.23 -0.02 0.36 -0.75 4.18 4.00 1aecA1 ILE 54 HB -0.06 0.09 0.14 -0.04 1.89 2.01 1aecA1 ILE 54 HG12 0.02 -0.05 -0.17 -0.04 1.49 1.25 1aecA1 ILE 54 HG13 -0.35 0.03 -0.05 -0.04 1.21 0.80 1aecA1 ILE 54 HG23 0.06 -0.05 -0.08 -0.04 0.93 0.82 1aecA1 ILE 54 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1aecA1 ASP 55 H -0.14 0.56 -0.13 -0.55 8.40 8.14 1aecA1 ASP 55 HA 0.00 0.10 0.43 -0.75 4.63 4.41 1aecA1 ASP 55 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 1aecA1 ASP 55 HB3 0.07 -0.03 -0.43 -0.04 2.70 2.28 1aecA1 CYS 56 H -0.21 0.50 -0.02 -0.55 8.50 8.23 1aecA1 CYS 56 HA -0.02 0.17 0.97 -0.75 4.58 4.94 1aecA1 CYS 56 HB2 -0.40 0.15 0.05 -0.04 2.97 2.74 1aecA1 CYS 56 HB3 0.11 0.01 0.10 -0.04 2.97 3.14 1aecA1 GLY 57 H -0.26 0.28 -0.21 -0.55 8.43 7.69 1aecA1 GLY 57 HA2 -0.12 0.16 0.58 -0.51 4.01 4.12 1aecA1 GLY 57 HA3 -0.29 -0.05 0.34 -0.51 4.01 3.50 1aecA1 ARG 58 H -0.03 0.12 -0.43 -0.55 8.46 7.57 1aecA1 ARG 58 HA -0.08 0.12 0.61 -0.75 4.34 4.24 1aecA1 ARG 58 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1aecA1 ARG 58 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1aecA1 ARG 58 HG2 -0.01 -0.13 0.02 -0.04 1.67 1.51 1aecA1 ARG 58 HG3 0.00 0.08 -0.05 -0.04 1.67 1.67 1aecA1 ARG 58 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 1aecA1 ARG 58 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1aecA1 THR 59 H -0.11 0.53 0.29 -0.55 8.28 8.43 1aecA1 THR 59 HA -0.03 0.07 0.49 -0.75 4.39 4.17 1aecA1 THR 59 HB 0.01 0.18 -0.25 -0.04 4.32 4.21 1aecA1 THR 59 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 1aecA1 GLN 60 H -0.03 0.16 0.08 -0.55 8.47 8.14 1aecA1 GLN 60 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 1aecA1 GLN 60 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1aecA1 GLN 60 HA -0.04 0.07 0.36 -0.75 4.36 3.99 1aecA1 GLN 60 HB2 -0.07 -0.01 -0.06 -0.04 2.15 1.97 1aecA1 GLN 60 HB3 -0.07 0.04 0.15 -0.04 2.02 2.10 1aecA1 GLN 60 HG2 -0.04 0.05 0.05 -0.04 2.40 2.42 1aecA1 GLN 60 HG3 -0.04 -0.02 -0.03 -0.04 2.39 2.26 1aecA1 ASN 61 H -0.07 0.10 0.22 -0.55 8.53 8.23 1aecA1 ASN 61 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.92 1aecA1 ASN 61 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.57 1aecA1 ASN 61 HA -0.04 0.25 0.69 -0.75 4.76 4.91 1aecA1 ASN 61 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 1aecA1 ASN 61 HB3 0.13 0.02 0.13 -0.04 2.79 3.03 1aecA1 THR 62 H -0.13 0.61 -0.06 -0.55 8.28 8.15 1aecA1 THR 62 HA -0.53 0.08 1.01 -0.75 4.39 4.20 1aecA1 THR 62 HB -0.33 0.19 0.31 -0.04 4.32 4.45 1aecA1 THR 62 HG23 -1.31 -0.00 -0.06 -0.04 1.22 -0.19 1aecA1 ARG 63 H -0.30 0.75 0.08 -0.55 8.46 8.45 1aecA1 ARG 63 HA -0.06 0.14 0.76 -0.75 4.34 4.42 1aecA1 ARG 63 HB2 -0.06 0.12 -0.07 -0.04 1.90 1.85 1aecA1 ARG 63 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.75 1aecA1 ARG 63 HG2 -0.06 0.04 -0.24 -0.04 1.67 1.37 1aecA1 ARG 63 HG3 -0.09 -0.10 -0.75 -0.04 1.67 0.69 1aecA1 ARG 63 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.06 1aecA1 ARG 63 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1aecA1 GLY 64 H 0.07 0.17 -0.15 -0.55 8.43 7.97 1aecA1 GLY 64 HA2 0.39 0.03 0.30 -0.51 4.01 4.22 1aecA1 GLY 64 HA3 0.14 0.05 0.34 -0.51 4.01 4.03 1aecA1 CYS 65 H 0.11 0.15 0.09 -0.55 8.50 8.31 1aecA1 CYS 65 HA 0.16 0.00 0.20 -0.75 4.58 4.19 1aecA1 CYS 65 HB2 0.05 0.08 0.03 -0.04 2.97 3.10 1aecA1 CYS 65 HB3 0.06 -0.06 0.12 -0.04 2.97 3.05 1aecA1 ASN 66 H 0.08 0.40 -0.30 -0.55 8.53 8.17 1aecA1 ASN 66 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 1aecA1 ASN 66 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1aecA1 ASN 66 HA 0.04 0.09 0.76 -0.75 4.76 4.90 1aecA1 ASN 66 HB2 0.02 0.23 0.16 -0.04 2.88 3.25 1aecA1 ASN 66 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.83 1aecA1 GLY 67 H 0.19 0.27 -0.49 -0.55 8.43 7.86 1aecA1 GLY 67 HA2 0.15 0.02 0.39 -0.51 4.01 4.07 1aecA1 GLY 67 HA3 -0.04 0.18 0.75 -0.51 4.01 4.39 1aecA1 GLY 68 H -0.30 0.21 0.21 -0.55 8.43 8.01 1aecA1 GLY 68 HA2 -0.59 0.37 0.64 -0.51 4.01 3.92 1aecA1 GLY 68 HA3 -1.62 -0.04 0.35 -0.51 4.01 2.18 1aecA1 TYR 69 H -0.62 0.23 0.12 -0.55 8.29 7.47 1aecA1 TYR 69 HA -0.10 0.22 0.95 -0.75 4.56 4.88 1aecA1 TYR 69 HB2 -0.21 -0.00 0.04 -0.04 3.06 2.84 1aecA1 TYR 69 HB3 -0.13 -0.06 -0.02 -0.04 2.98 2.73 1aecA1 TYR 69 HD2 -0.16 -0.05 -0.13 -0.04 7.15 6.77 1aecA1 TYR 69 HE2 -0.10 0.07 -0.06 -0.04 6.85 6.72 1aecA1 ILE 70 H 0.01 0.26 0.13 -0.55 8.25 8.10 1aecA1 ILE 70 HA -0.06 0.17 0.35 -0.75 4.18 3.89 1aecA1 ILE 70 HB -0.11 0.03 0.08 -0.04 1.89 1.86 1aecA1 ILE 70 HG12 -0.09 0.03 0.05 -0.04 1.49 1.45 1aecA1 ILE 70 HG13 -0.03 -0.11 0.09 -0.04 1.21 1.12 1aecA1 ILE 70 HG23 -0.42 0.02 -0.12 -0.04 0.93 0.37 1aecA1 ILE 70 HD13 -0.05 0.05 -0.14 -0.04 0.88 0.69 1aecA1 THR 71 H -0.11 0.12 -0.19 -0.55 8.28 7.55 1aecA1 THR 71 HA -0.50 0.09 0.24 -0.75 4.39 3.46 1aecA1 THR 71 HB -0.35 0.07 -0.03 -0.04 4.32 3.97 1aecA1 THR 71 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1aecA1 ASP 72 H -0.08 0.13 -0.39 -0.55 8.40 7.51 1aecA1 ASP 72 HA -0.03 0.09 0.52 -0.75 4.63 4.45 1aecA1 ASP 72 HB2 -0.20 0.04 0.12 -0.04 2.71 2.63 1aecA1 ASP 72 HB3 -0.12 0.14 0.05 -0.04 2.70 2.73 1aecA1 GLY 73 H -0.02 0.32 -0.30 -0.55 8.43 7.89 1aecA1 GLY 73 HA2 0.26 0.08 0.47 -0.51 4.01 4.31 1aecA1 GLY 73 HA3 0.06 0.04 0.28 -0.51 4.01 3.88 1aecA1 PHE 74 H -0.39 0.34 -0.09 -0.55 8.34 7.64 1aecA1 PHE 74 HA -0.01 0.06 0.37 -0.75 4.62 4.28 1aecA1 PHE 74 HB2 -0.46 0.09 0.01 -0.04 3.15 2.75 1aecA1 PHE 74 HB3 -0.06 0.00 -0.09 -0.04 3.06 2.87 1aecA1 PHE 74 HD2 -0.41 -0.00 -0.10 -0.04 7.28 6.72 1aecA1 PHE 74 HE2 -0.07 0.07 -0.13 -0.04 7.38 7.20 1aecA1 PHE 74 HZ -0.02 0.07 -0.11 -0.04 7.32 7.21 1aecA1 GLN 75 H 0.03 0.44 -0.27 -0.55 8.47 8.13 1aecA1 GLN 75 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 1aecA1 GLN 75 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 1aecA1 GLN 75 HA 0.15 0.02 0.29 -0.75 4.36 4.07 1aecA1 GLN 75 HB2 0.10 0.04 0.08 -0.04 2.15 2.33 1aecA1 GLN 75 HB3 0.07 0.07 0.05 -0.04 2.02 2.16 1aecA1 GLN 75 HG2 0.08 -0.02 -0.04 -0.04 2.40 2.38 1aecA1 GLN 75 HG3 0.07 0.02 -0.06 -0.04 2.39 2.38 1aecA1 PHE 76 H 0.21 0.45 -0.31 -0.55 8.34 8.13 1aecA1 PHE 76 HA 0.03 0.05 0.44 -0.75 4.62 4.39 1aecA1 PHE 76 HB2 0.05 0.05 0.12 -0.04 3.15 3.33 1aecA1 PHE 76 HB3 0.06 0.08 0.13 -0.04 3.06 3.29 1aecA1 PHE 76 HD2 0.02 0.00 -0.12 -0.04 7.28 7.14 1aecA1 PHE 76 HE2 0.01 0.03 -0.10 -0.04 7.38 7.29 1aecA1 PHE 76 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1aecA1 ILE 77 H 0.17 0.36 -0.25 -0.55 8.25 7.97 1aecA1 ILE 77 HA -0.15 0.17 0.28 -0.75 4.18 3.72 1aecA1 ILE 77 HB 0.09 0.09 0.08 -0.04 1.89 2.10 1aecA1 ILE 77 HG12 0.16 -0.00 -0.11 -0.04 1.49 1.50 1aecA1 ILE 77 HG13 0.25 0.09 0.02 -0.04 1.21 1.54 1aecA1 ILE 77 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.67 1aecA1 ILE 77 HD13 0.13 -0.04 -0.14 -0.04 0.88 0.79 1aecA1 ILE 78 H 0.02 0.43 -0.24 -0.55 8.25 7.91 1aecA1 ILE 78 HA -0.03 0.09 0.38 -0.75 4.18 3.86 1aecA1 ILE 78 HB 0.05 0.06 0.12 -0.04 1.89 2.07 1aecA1 ILE 78 HG12 0.01 0.06 -0.35 -0.04 1.49 1.16 1aecA1 ILE 78 HG13 0.06 0.01 -0.12 -0.04 1.21 1.12 1aecA1 ILE 78 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1aecA1 ILE 78 HD13 0.17 -0.05 -0.27 -0.04 0.88 0.69 1aecA1 ASN 79 H -0.07 0.58 -0.07 -0.55 8.53 8.42 1aecA1 ASN 79 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 1aecA1 ASN 79 HD22 0.03 0.00 -0.04 -0.04 7.74 7.68 1aecA1 ASN 79 HA -0.06 0.02 0.34 -0.75 4.76 4.31 1aecA1 ASN 79 HB2 -0.09 0.07 0.14 -0.04 2.88 2.96 1aecA1 ASN 79 HB3 -0.05 -0.04 0.03 -0.04 2.79 2.69 1aecA1 ASN 80 H -0.36 0.49 -0.23 -0.55 8.53 7.89 1aecA1 ASN 80 HD21 0.00 0.33 -0.02 -0.04 7.03 7.30 1aecA1 ASN 80 HD22 -0.13 0.38 -0.03 -0.04 7.74 7.92 1aecA1 ASN 80 HA -0.21 0.04 0.59 -0.75 4.76 4.43 1aecA1 ASN 80 HB2 -1.18 -0.03 0.09 -0.04 2.88 1.72 1aecA1 ASN 80 HB3 -0.56 0.08 0.11 -0.04 2.79 2.38 1aecA1 GLY 81 H -0.13 0.32 -0.38 -0.55 8.43 7.68 1aecA1 GLY 81 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.78 1aecA1 GLY 81 HA3 -0.07 0.05 0.66 -0.51 4.01 4.14 1aecA1 GLY 82 H -0.13 0.32 -0.01 -0.55 8.43 8.06 1aecA1 GLY 82 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.86 1aecA1 GLY 82 HA3 -0.05 0.10 0.72 -0.51 4.01 4.28 1aecA1 ILE 83 H 0.01 0.45 0.36 -0.55 8.25 8.52 1aecA1 ILE 83 HA 0.09 0.18 0.77 -0.75 4.18 4.47 1aecA1 ILE 83 HB 0.08 0.03 -0.17 -0.04 1.89 1.79 1aecA1 ILE 83 HG12 0.03 -0.10 -0.01 -0.04 1.49 1.36 1aecA1 ILE 83 HG13 0.06 0.05 0.16 -0.04 1.21 1.44 1aecA1 ILE 83 HG23 0.04 0.02 -0.09 -0.04 0.93 0.87 1aecA1 ILE 83 HD13 0.14 0.03 0.02 -0.04 0.88 1.03 1aecA1 ASN 84 H 0.10 0.13 0.19 -0.55 8.53 8.41 1aecA1 ASN 84 HD21 0.14 -0.11 0.02 -0.04 7.03 7.04 1aecA1 ASN 84 HD22 0.16 0.30 0.14 -0.04 7.74 8.30 1aecA1 ASN 84 HA 0.20 0.09 0.78 -0.75 4.76 5.07 1aecA1 ASN 84 HB2 0.15 0.34 0.19 -0.04 2.88 3.52 1aecA1 ASN 84 HB3 0.20 -0.10 0.04 -0.04 2.79 2.89 1aecA1 THR 85 H 0.21 0.15 0.14 -0.55 8.28 8.23 1aecA1 THR 85 HA 0.06 0.20 0.73 -0.75 4.39 4.63 1aecA1 THR 85 HB 0.02 0.10 0.18 -0.04 4.32 4.58 1aecA1 THR 85 HG23 0.03 0.04 -0.00 -0.04 1.22 1.25 1aecA1 GLU 86 H 0.02 0.73 0.06 -0.55 8.60 8.86 1aecA1 GLU 86 HA 0.02 0.07 0.11 -0.75 4.29 3.74 1aecA1 GLU 86 HB2 -0.02 0.09 -0.32 -0.04 2.09 1.79 1aecA1 GLU 86 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 1aecA1 GLU 86 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1aecA1 GLU 86 HG3 0.03 0.01 -0.21 -0.04 2.34 2.13 1aecA1 GLU 87 H 0.03 0.09 -0.16 -0.55 8.60 8.01 1aecA1 GLU 87 HA 0.04 0.12 0.36 -0.75 4.29 4.05 1aecA1 ASN 88 H 0.07 -0.03 -0.43 -0.55 8.53 7.59 1aecA1 ASN 88 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1aecA1 ASN 88 HD22 0.32 0.01 0.00 -0.04 7.74 8.03 1aecA1 ASN 88 HA 0.05 0.13 0.43 -0.75 4.76 4.61 1aecA1 ASN 88 HB2 0.14 -0.04 0.06 -0.04 2.88 2.99 1aecA1 ASN 88 HB3 0.10 0.04 0.02 -0.04 2.79 2.92 1aecA1 TYR 89 H 0.16 0.34 -0.41 -0.55 8.29 7.83 1aecA1 TYR 89 HA 0.02 0.16 0.73 -0.75 4.56 4.72 1aecA1 TYR 89 HB2 0.03 0.02 -0.19 -0.04 3.06 2.88 1aecA1 TYR 89 HB3 0.02 -0.12 0.09 -0.04 2.98 2.93 1aecA1 TYR 89 HD2 0.02 0.15 -0.19 -0.04 7.15 7.09 1aecA1 TYR 89 HE2 0.01 0.06 -0.09 -0.04 6.85 6.79 1aecA1 PRO 90 HA 0.10 0.05 0.50 -0.51 4.44 4.58 1aecA1 PRO 90 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 1aecA1 PRO 90 HB3 0.07 0.10 0.07 -0.04 2.02 2.23 1aecA1 PRO 90 HG2 0.06 -0.03 -0.05 -0.04 2.03 1.98 1aecA1 PRO 90 HG3 0.05 0.07 -0.00 -0.04 2.03 2.11 1aecA1 PRO 90 HD2 0.09 0.05 0.04 -0.04 3.68 3.82 1aecA1 PRO 90 HD3 0.08 0.28 -0.36 -0.04 3.65 3.61 1aecA1 TYR 91 H 0.17 0.15 0.18 -0.55 8.29 8.24 1aecA1 TYR 91 HA -0.01 -0.05 0.61 -0.75 4.56 4.35 1aecA1 TYR 91 HB2 -0.03 -0.05 0.17 -0.04 3.06 3.10 1aecA1 TYR 91 HB3 0.05 0.09 0.16 -0.04 2.98 3.24 1aecA1 TYR 91 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1aecA1 TYR 91 HE2 0.06 0.08 -0.00 -0.04 6.85 6.95 1aecA1 THR 92 H -0.28 0.08 0.24 -0.55 8.28 7.76 1aecA1 THR 92 HA -0.16 0.30 0.94 -0.75 4.39 4.71 1aecA1 THR 92 HB -0.09 0.04 0.07 -0.04 4.32 4.30 1aecA1 THR 92 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 1aecA1 ALA 93 H -1.35 -0.03 0.09 -0.55 8.40 6.57 1aecA1 ALA 93 HA -0.47 -0.01 0.29 -0.75 4.34 3.39 1aecA1 ALA 93 HB3 -0.16 0.05 0.09 -0.04 1.41 1.35 1aecA1 GLN 94 H -0.20 0.03 -0.12 -0.55 8.47 7.63 1aecA1 GLN 94 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.81 1aecA1 GLN 94 HE22 -0.07 0.19 -0.07 -0.04 7.69 7.69 1aecA1 GLN 94 HA -0.05 0.22 0.88 -0.75 4.36 4.65 1aecA1 GLN 94 HB2 -0.05 -0.08 -0.19 -0.04 2.15 1.79 1aecA1 GLN 94 HB3 -0.03 0.13 -0.07 -0.04 2.02 2.01 1aecA1 GLN 94 HG2 -0.09 0.14 -0.32 -0.04 2.40 2.09 1aecA1 GLN 94 HG3 -0.04 0.00 -0.10 -0.04 2.39 2.21 1aecA1 ASP 95 H -0.00 0.17 0.10 -0.55 8.40 8.13 1aecA1 ASP 95 HA 0.02 0.06 0.76 -0.75 4.63 4.72 1aecA1 ASP 95 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1aecA1 ASP 95 HB3 0.02 0.12 -0.01 -0.04 2.70 2.79 1aecA1 GLY 96 H 0.02 0.17 -0.03 -0.55 8.43 8.04 1aecA1 GLY 96 HA2 0.01 0.21 0.86 -0.51 4.01 4.58 1aecA1 GLY 96 HA3 0.03 0.03 0.17 -0.51 4.01 3.73 1aecA1 GLU 97 H 0.03 0.11 0.08 -0.55 8.60 8.27 1aecA1 GLU 97 HA 0.03 0.12 0.59 -0.75 4.29 4.27 1aecA1 GLU 97 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1aecA1 GLU 97 HB3 0.02 0.08 -0.03 -0.04 1.99 2.03 1aecA1 GLU 97 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1aecA1 GLU 97 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1aecA1 CYS 98 H 0.05 0.20 0.13 -0.55 8.50 8.32 1aecA1 CYS 98 HA 0.15 -0.04 0.27 -0.75 4.58 4.20 1aecA1 CYS 98 HB2 0.05 0.29 -0.04 -0.04 2.97 3.23 1aecA1 CYS 98 HB3 0.06 -0.03 0.11 -0.04 2.97 3.06 1aecA1 ASN 99 H 0.24 0.14 0.10 -0.55 8.53 8.47 1aecA1 ASN 99 HD21 -0.12 0.02 0.02 -0.04 7.03 6.91 1aecA1 ASN 99 HD22 -0.18 0.06 0.03 -0.04 7.74 7.61 1aecA1 ASN 99 HA -0.02 0.11 0.65 -0.75 4.76 4.75 1aecA1 ASN 99 HB2 -0.22 0.12 0.11 -0.04 2.88 2.85 1aecA1 ASN 99 HB3 -0.45 -0.03 0.18 -0.04 2.79 2.46 1aecA1 VAL 100 H 0.02 0.30 0.15 -0.55 8.24 8.15 1aecA1 VAL 100 HA 0.07 0.13 0.38 -0.75 4.13 3.95 1aecA1 VAL 100 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 1aecA1 VAL 100 HG13 0.02 0.02 -0.09 -0.04 0.97 0.89 1aecA1 VAL 100 HG23 0.04 0.07 -0.00 -0.04 0.95 1.02 1aecA1 ASP 101 H -0.01 0.10 -0.06 -0.55 8.40 7.88 1aecA1 ASP 101 HA 0.00 0.14 0.44 -0.75 4.63 4.46 1aecA1 LEU 102 H -0.05 0.03 -0.33 -0.55 8.37 7.47 1aecA1 LEU 102 HA 0.01 0.12 0.50 -0.75 4.35 4.23 1aecA1 LEU 102 HB2 -0.30 0.03 0.05 -0.04 1.64 1.38 1aecA1 LEU 102 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.56 1aecA1 LEU 102 HG -0.17 -0.12 -0.01 -0.04 1.64 1.30 1aecA1 LEU 102 HD13 -0.54 0.00 0.05 -0.04 0.93 0.40 1aecA1 LEU 102 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1aecA1 GLN 103 H 0.09 0.25 -0.25 -0.55 8.47 8.02 1aecA1 GLN 103 HE21 0.11 -0.02 -0.03 -0.04 6.97 6.98 1aecA1 GLN 103 HE22 0.09 0.03 -0.04 -0.04 7.69 7.73 1aecA1 GLN 103 HA 0.22 0.01 0.46 -0.75 4.36 4.29 1aecA1 GLN 103 HB2 0.22 -0.07 0.02 -0.04 2.15 2.27 1aecA1 GLN 103 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 1aecA1 GLN 103 HG2 0.14 0.10 -0.22 -0.04 2.40 2.38 1aecA1 GLN 103 HG3 0.38 -0.04 0.00 -0.04 2.39 2.69 1aecA1 ASN 104 H 0.04 0.28 -0.34 -0.55 8.53 7.96 1aecA1 ASN 104 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 1aecA1 ASN 104 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.61 1aecA1 ASN 104 HA -0.00 0.14 0.42 -0.75 4.76 4.56 1aecA1 ASN 104 HB2 0.00 0.03 0.11 -0.04 2.88 2.98 1aecA1 ASN 104 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.73 1aecA1 GLU 105 H 0.00 0.14 -0.57 -0.55 8.60 7.63 1aecA1 GLU 105 HA -0.15 0.02 0.58 -0.75 4.29 3.99 1aecA1 GLU 105 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 1aecA1 GLU 105 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 1aecA1 GLU 105 HG2 -0.19 -0.03 -0.25 -0.04 2.34 1.82 1aecA1 GLU 105 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.22 1aecA1 LYS 106 H -0.33 0.22 0.11 -0.55 8.42 7.86 1aecA1 LYS 106 HA -0.14 0.08 0.50 -0.75 4.32 4.00 1aecA1 LYS 106 HB2 -0.14 -0.01 -0.01 -0.04 1.87 1.68 1aecA1 LYS 106 HB3 -0.09 -0.06 -0.12 -0.04 1.79 1.48 1aecA1 LYS 106 HG2 -0.06 0.04 -0.50 -0.04 1.46 0.90 1aecA1 LYS 106 HG3 -0.09 0.04 -0.63 -0.04 1.46 0.74 1aecA1 LYS 106 HD2 -0.07 -0.11 -0.06 -0.04 1.69 1.40 1aecA1 LYS 106 HD3 -0.07 0.11 -0.42 -0.04 1.68 1.26 1aecA1 LYS 106 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.89 1aecA1 LYS 106 HE3 -0.05 0.06 0.03 -0.04 2.99 2.99 1aecA1 TYR 107 H -0.02 0.50 0.26 -0.55 8.29 8.48 1aecA1 TYR 107 HA 0.01 0.23 1.00 -0.75 4.56 5.04 1aecA1 TYR 107 HB2 0.02 -0.03 0.04 -0.04 3.06 3.05 1aecA1 TYR 107 HB3 0.01 -0.01 0.01 -0.04 2.98 2.95 1aecA1 TYR 107 HD2 0.02 -0.05 0.01 -0.04 7.15 7.09 1aecA1 TYR 107 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 1aecA1 VAL 108 H 0.07 0.28 0.31 -0.55 8.24 8.36 1aecA1 VAL 108 HA 0.04 0.20 0.88 -0.75 4.13 4.50 1aecA1 VAL 108 HB 0.05 -0.05 0.04 -0.04 2.12 2.12 1aecA1 VAL 108 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1aecA1 VAL 108 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 1aecA1 THR 109 H 0.00 0.21 0.14 -0.55 8.28 8.08 1aecA1 THR 109 HA -0.02 0.15 0.81 -0.75 4.39 4.58 1aecA1 THR 109 HB -0.03 0.11 -0.03 -0.04 4.32 4.33 1aecA1 THR 109 HG23 -0.02 0.05 -0.24 -0.04 1.22 0.97 1aecA1 ILE 110 H -0.04 0.28 0.06 -0.55 8.25 8.00 1aecA1 ILE 110 HA -0.09 0.12 0.71 -0.75 4.18 4.17 1aecA1 ILE 110 HB -0.12 0.07 0.12 -0.04 1.89 1.92 1aecA1 ILE 110 HG12 -0.00 -0.04 -0.13 -0.04 1.49 1.28 1aecA1 ILE 110 HG13 -0.03 0.05 -0.31 -0.04 1.21 0.88 1aecA1 ILE 110 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1aecA1 ILE 110 HD13 0.00 0.04 -0.04 -0.04 0.88 0.83 1aecA1 ASP 111 H -0.22 0.49 0.43 -0.55 8.40 8.55 1aecA1 ASP 111 HA -0.10 0.26 0.96 -0.75 4.63 4.99 1aecA1 ASP 111 HB2 -0.76 -0.03 0.08 -0.04 2.71 1.95 1aecA1 ASP 111 HB3 -0.32 0.04 0.00 -0.04 2.70 2.38 1aecA1 THR 112 H -0.21 0.37 0.32 -0.55 8.28 8.20 1aecA1 THR 112 HA -0.04 0.14 0.44 -0.75 4.39 4.18 1aecA1 THR 112 HB -0.07 0.12 -0.21 -0.04 4.32 4.12 1aecA1 THR 112 HG23 -0.12 -0.02 -0.14 -0.04 1.22 0.90 1aecA1 TYR 113 H -0.28 0.27 0.20 -0.55 8.29 7.94 1aecA1 TYR 113 HA -0.34 0.12 0.52 -0.75 4.56 4.10 1aecA1 TYR 113 HB2 -0.48 0.12 0.01 -0.04 3.06 2.67 1aecA1 TYR 113 HB3 -0.36 -0.00 -0.06 -0.04 2.98 2.51 1aecA1 TYR 113 HD2 -0.00 0.04 -0.29 -0.04 7.15 6.86 1aecA1 TYR 113 HE2 0.04 0.01 -0.12 -0.04 6.85 6.74 1aecA1 GLU 114 H -0.42 0.65 0.29 -0.55 8.60 8.58 1aecA1 GLU 114 HA -0.28 0.17 0.95 -0.75 4.29 4.37 1aecA1 GLU 114 HB2 -1.08 0.01 -0.06 -0.04 2.09 0.92 1aecA1 GLU 114 HB3 -0.24 0.10 -0.04 -0.04 1.99 1.78 1aecA1 GLU 114 HG2 -0.21 -0.09 -0.32 -0.04 2.34 1.68 1aecA1 GLU 114 HG3 -0.04 0.03 -0.12 -0.04 2.34 2.17 1aecA1 ASN 115 H -0.09 0.16 0.14 -0.55 8.53 8.19 1aecA1 ASN 115 HD21 0.16 -0.04 -0.06 -0.04 7.03 7.05 1aecA1 ASN 115 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1aecA1 ASN 115 HA 0.05 0.18 1.00 -0.75 4.76 5.24 1aecA1 ASN 115 HB2 0.04 -0.05 0.09 -0.04 2.88 2.92 1aecA1 ASN 115 HB3 0.08 0.16 0.00 -0.04 2.79 3.00 1aecA1 VAL 116 H 0.10 0.48 0.08 -0.55 8.24 8.35 1aecA1 VAL 116 HA 0.14 0.09 0.56 -0.75 4.13 4.16 1aecA1 VAL 116 HB 0.10 -0.01 -0.03 -0.04 2.12 2.14 1aecA1 VAL 116 HG13 0.08 0.04 -0.22 -0.04 0.97 0.83 1aecA1 VAL 116 HG23 0.25 -0.01 -0.16 -0.04 0.95 0.99 1aecA1 PRO 117 HA 0.06 -0.02 0.45 -0.51 4.44 4.42 1aecA1 PRO 117 HB2 0.03 -0.06 0.06 -0.04 2.28 2.28 1aecA1 PRO 117 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1aecA1 PRO 117 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 1aecA1 PRO 117 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1aecA1 PRO 117 HD2 0.09 0.04 0.16 -0.04 3.68 3.92 1aecA1 PRO 117 HD3 0.09 0.23 0.19 -0.04 3.65 4.12 1aecA1 TYR 118 H 0.15 0.03 0.17 -0.55 8.29 8.09 1aecA1 TYR 118 HA 0.04 0.18 0.49 -0.75 4.56 4.51 1aecA1 TYR 118 HB2 0.03 0.24 0.22 -0.04 3.06 3.50 1aecA1 TYR 118 HB3 0.03 0.02 0.16 -0.04 2.98 3.15 1aecA1 TYR 118 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.10 1aecA1 TYR 118 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 1aecA1 ASN 119 H 0.18 0.50 0.17 -0.55 8.53 8.83 1aecA1 ASN 119 HD21 0.24 0.01 -0.04 -0.04 7.03 7.20 1aecA1 ASN 119 HD22 0.17 0.02 -0.06 -0.04 7.74 7.83 1aecA1 ASN 119 HA 0.10 0.03 0.14 -0.75 4.76 4.27 1aecA1 ASN 119 HB2 -0.05 0.17 -0.07 -0.04 2.88 2.88 1aecA1 ASN 119 HB3 0.06 -0.15 -0.00 -0.04 2.79 2.66 1aecA1 ASN 120 H 0.07 0.25 -0.24 -0.55 8.53 8.06 1aecA1 ASN 120 HD21 0.10 -0.00 0.00 -0.04 7.03 7.09 1aecA1 ASN 120 HD22 0.03 0.09 -0.04 -0.04 7.74 7.78 1aecA1 ASN 120 HA 0.09 0.06 0.72 -0.75 4.76 4.87 1aecA1 ASN 120 HB2 0.00 0.23 -0.42 -0.04 2.88 2.65 1aecA1 ASN 120 HB3 0.05 0.24 -0.02 -0.04 2.79 3.02 1aecA1 GLU 121 H 0.15 0.22 -0.00 -0.55 8.60 8.42 1aecA1 GLU 121 HA 0.24 0.13 0.37 -0.75 4.29 4.28 1aecA1 GLU 121 HB2 0.21 0.00 0.11 -0.04 2.09 2.37 1aecA1 GLU 121 HB3 0.35 0.05 0.05 -0.04 1.99 2.40 1aecA1 GLU 121 HG2 0.39 0.09 -0.01 -0.04 2.34 2.77 1aecA1 GLU 121 HG3 0.21 0.09 -0.06 -0.04 2.34 2.53 1aecA1 TRP 122 H 0.29 0.09 -0.23 -0.55 7.97 7.57 1aecA1 TRP 122 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 1aecA1 TRP 122 HA 0.01 0.13 0.43 -0.75 4.62 4.44 1aecA1 TRP 122 HB2 0.00 0.01 0.06 -0.04 3.23 3.27 1aecA1 TRP 122 HB3 0.02 -0.01 0.04 -0.04 3.23 3.24 1aecA1 TRP 122 HD1 0.02 -0.01 -0.15 -0.04 7.22 7.05 1aecA1 TRP 122 HE3 -0.06 -0.08 -0.01 -0.04 7.59 7.40 1aecA1 TRP 122 HZ2 0.00 0.05 -0.03 -0.04 7.44 7.43 1aecA1 TRP 122 HZ3 -0.09 0.03 -0.04 -0.04 7.13 6.99 1aecA1 TRP 122 HH2 -0.03 0.13 -0.03 -0.04 7.19 7.22 1aecA1 ALA 123 H 0.15 0.11 -0.18 -0.55 8.40 7.94 1aecA1 ALA 123 HA -0.10 0.09 0.44 -0.75 4.34 4.01 1aecA1 ALA 123 HB3 0.08 0.06 0.09 -0.04 1.41 1.60 1aecA1 LEU 124 H 0.05 0.33 -0.28 -0.55 8.37 7.93 1aecA1 LEU 124 HA -0.01 0.07 0.39 -0.75 4.35 4.05 1aecA1 LEU 124 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1aecA1 LEU 124 HB3 0.11 0.04 0.14 -0.04 1.64 1.88 1aecA1 LEU 124 HG -0.69 0.00 -0.17 -0.04 1.64 0.74 1aecA1 LEU 124 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 1aecA1 LEU 124 HD23 -0.49 -0.02 -0.09 -0.04 0.89 0.25 1aecA1 GLN 125 H 0.04 0.48 -0.14 -0.55 8.47 8.30 1aecA1 GLN 125 HE21 -0.11 0.00 -0.10 -0.04 6.97 6.72 1aecA1 GLN 125 HE22 -0.40 0.08 -0.14 -0.04 7.69 7.19 1aecA1 GLN 125 HA 0.15 0.00 0.33 -0.75 4.36 4.09 1aecA1 GLN 125 HB2 -0.23 -0.02 0.11 -0.04 2.15 1.97 1aecA1 GLN 125 HB3 -0.66 0.11 0.13 -0.04 2.02 1.57 1aecA1 GLN 125 HG2 -0.71 0.05 -0.20 -0.04 2.40 1.50 1aecA1 GLN 125 HG3 -1.51 -0.05 -0.04 -0.04 2.39 0.74 1aecA1 THR 126 H -0.44 0.41 -0.26 -0.55 8.28 7.44 1aecA1 THR 126 HA -0.37 0.06 0.38 -0.75 4.39 3.71 1aecA1 THR 126 HB -0.18 0.12 0.15 -0.04 4.32 4.37 1aecA1 THR 126 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1aecA1 ALA 127 H -0.10 0.43 -0.20 -0.55 8.40 7.99 1aecA1 ALA 127 HA -0.05 0.02 0.37 -0.75 4.34 3.93 1aecA1 ALA 127 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 1aecA1 VAL 128 H -0.01 0.46 -0.22 -0.55 8.24 7.93 1aecA1 VAL 128 HA 0.11 0.34 0.43 -0.75 4.13 4.25 1aecA1 VAL 128 HB 0.36 0.08 0.03 -0.04 2.12 2.54 1aecA1 VAL 128 HG13 0.39 -0.02 -0.24 -0.04 0.97 1.06 1aecA1 VAL 128 HG23 0.05 0.01 -0.01 -0.04 0.95 0.97 1aecA1 THR 129 H -0.06 0.39 -0.36 -0.55 8.28 7.69 1aecA1 THR 129 HA -0.03 -0.06 0.37 -0.75 4.39 3.92 1aecA1 THR 129 HB -0.71 0.24 0.11 -0.04 4.32 3.92 1aecA1 THR 129 HG23 -0.24 -0.03 -0.02 -0.04 1.22 0.89 1aecA1 TYR 130 H -0.19 0.32 -0.43 -0.55 8.29 7.44 1aecA1 TYR 130 HA 0.24 0.13 0.83 -0.75 4.56 5.01 1aecA1 TYR 130 HB2 -0.10 0.10 0.06 -0.04 3.06 3.08 1aecA1 TYR 130 HB3 -0.02 -0.08 0.07 -0.04 2.98 2.91 1aecA1 TYR 130 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 1aecA1 TYR 130 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 1aecA1 GLN 131 H 0.09 0.35 -0.07 -0.55 8.47 8.30 1aecA1 GLN 131 HE21 0.02 0.33 0.12 -0.04 6.97 7.40 1aecA1 GLN 131 HE22 -0.09 0.02 0.07 -0.04 7.69 7.65 1aecA1 GLN 131 HA -1.29 0.04 0.46 -0.75 4.36 2.81 1aecA1 GLN 131 HB2 -0.39 -0.04 0.10 -0.04 2.15 1.79 1aecA1 GLN 131 HB3 -0.27 0.10 -0.18 -0.04 2.02 1.63 1aecA1 GLN 131 HG2 -0.27 0.01 -0.15 -0.04 2.40 1.95 1aecA1 GLN 131 HG3 -0.23 0.21 -0.29 -0.04 2.39 2.04 1aecA1 PRO 132 HA -0.03 0.17 0.70 -0.51 4.44 4.78 1aecA1 PRO 132 HB2 -0.11 -0.06 0.06 -0.04 2.28 2.13 1aecA1 PRO 132 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1aecA1 PRO 132 HG2 -0.23 0.08 0.12 -0.04 2.03 1.97 1aecA1 PRO 132 HG3 -0.30 -0.03 0.10 -0.04 2.03 1.75 1aecA1 PRO 132 HD2 -0.53 0.06 0.22 -0.04 3.68 3.39 1aecA1 PRO 132 HD3 -1.59 0.14 0.17 -0.04 3.65 2.34 1aecA1 VAL 133 H 0.01 0.41 0.36 -0.55 8.24 8.47 1aecA1 VAL 133 HA 0.07 0.17 0.93 -0.75 4.13 4.56 1aecA1 VAL 133 HB -0.03 -0.09 0.09 -0.04 2.12 2.04 1aecA1 VAL 133 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 1aecA1 VAL 133 HG23 -0.07 0.06 -0.31 -0.04 0.95 0.59 1aecA1 SER 134 H 0.15 0.54 0.40 -0.55 8.46 9.01 1aecA1 SER 134 HA 0.01 0.14 0.92 -0.75 4.49 4.80 1aecA1 SER 134 HB2 0.18 0.06 0.19 -0.04 3.95 4.34 1aecA1 SER 134 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.83 1aecA1 VAL 135 H -0.05 0.60 0.42 -0.55 8.24 8.65 1aecA1 VAL 135 HA -0.03 0.21 0.79 -0.75 4.13 4.34 1aecA1 VAL 135 HB -0.09 0.20 0.14 -0.04 2.12 2.32 1aecA1 VAL 135 HG13 -0.15 -0.02 -0.21 -0.04 0.97 0.54 1aecA1 VAL 135 HG23 -0.11 -0.04 -0.20 -0.04 0.95 0.56 1aecA1 ALA 136 H -0.04 0.28 0.15 -0.55 8.40 8.24 1aecA1 ALA 136 HA -0.11 0.19 0.68 -0.75 4.34 4.35 1aecA1 ALA 136 HB3 -0.06 -0.03 -0.08 -0.04 1.41 1.20 1aecA1 LEU 137 H -0.09 0.63 0.23 -0.55 8.37 8.59 1aecA1 LEU 137 HA -0.02 0.31 0.51 -0.75 4.35 4.39 1aecA1 LEU 137 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.58 1aecA1 LEU 137 HB3 0.01 0.05 -0.18 -0.04 1.64 1.48 1aecA1 LEU 137 HG -0.05 -0.03 -0.24 -0.04 1.64 1.28 1aecA1 LEU 137 HD13 -0.32 -0.01 -0.27 -0.04 0.93 0.29 1aecA1 LEU 137 HD23 0.21 0.00 -0.19 -0.04 0.89 0.87 1aecA1 ASP 138 H -0.03 0.76 0.17 -0.55 8.40 8.75 1aecA1 ASP 138 HA -0.07 0.01 0.67 -0.75 4.63 4.49 1aecA1 ASP 138 HB2 0.00 -0.01 -0.49 -0.04 2.71 2.17 1aecA1 ASP 138 HB3 0.02 0.13 0.05 -0.04 2.70 2.87 1aecA1 ALA 139 H -0.17 0.22 0.12 -0.55 8.40 8.01 1aecA1 ALA 139 HA -0.73 0.18 0.73 -0.75 4.34 3.76 1aecA1 ALA 139 HB3 -0.55 0.04 -0.04 -0.04 1.41 0.82 1aecA1 ALA 140 H -0.05 0.03 -0.19 -0.55 8.40 7.64 1aecA1 ALA 140 HA 0.00 0.19 0.41 -0.75 4.34 4.20 1aecA1 ALA 140 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1aecA1 GLY 141 H 0.09 0.00 -0.21 -0.55 8.43 7.77 1aecA1 GLY 141 HA2 0.10 0.14 0.51 -0.51 4.01 4.24 1aecA1 GLY 141 HA3 0.15 0.02 0.29 -0.51 4.01 3.96 1aecA1 ASP 142 H 0.11 0.18 0.17 -0.55 8.40 8.31 1aecA1 ASP 142 HA 0.13 0.16 0.44 -0.75 4.63 4.61 1aecA1 ASP 142 HB2 0.10 -0.03 0.10 -0.04 2.71 2.84 1aecA1 ASP 142 HB3 0.09 0.07 -0.01 -0.04 2.70 2.81 1aecA1 ALA 143 H 0.21 0.06 -0.18 -0.55 8.40 7.94 1aecA1 ALA 143 HA 0.24 0.12 0.39 -0.75 4.34 4.33 1aecA1 ALA 143 HB3 0.38 0.05 -0.00 -0.04 1.41 1.79 1aecA1 PHE 144 H 0.42 0.06 -0.31 -0.55 8.34 7.95 1aecA1 PHE 144 HA -0.31 0.04 0.27 -0.75 4.62 3.87 1aecA1 PHE 144 HB2 0.13 -0.06 0.07 -0.04 3.15 3.24 1aecA1 PHE 144 HB3 0.15 0.16 0.00 -0.04 3.06 3.34 1aecA1 PHE 144 HD2 0.12 0.04 -0.23 -0.04 7.28 7.18 1aecA1 PHE 144 HE2 -0.44 -0.01 -0.15 -0.04 7.38 6.74 1aecA1 PHE 144 HZ -0.17 -0.02 -0.17 -0.04 7.32 6.92 1aecA1 LYS 145 H 0.39 0.39 -0.15 -0.55 8.42 8.50 1aecA1 LYS 145 HA 0.60 0.03 0.39 -0.75 4.32 4.58 1aecA1 LYS 145 HB2 0.16 -0.00 0.09 -0.04 1.87 2.07 1aecA1 LYS 145 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 1aecA1 LYS 145 HG2 0.11 -0.03 0.02 -0.04 1.46 1.51 1aecA1 LYS 145 HG3 0.20 0.20 -0.04 -0.04 1.46 1.78 1aecA1 LYS 145 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.53 1aecA1 LYS 145 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.49 1aecA1 LYS 145 HE2 0.04 0.13 -0.21 -0.04 2.99 2.91 1aecA1 LYS 145 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1aecA1 GLN 146 H 0.23 0.36 -0.41 -0.55 8.47 8.10 1aecA1 GLN 146 HE21 0.04 -0.00 -0.08 -0.04 6.97 6.89 1aecA1 GLN 146 HE22 0.08 -0.04 0.01 -0.04 7.69 7.70 1aecA1 GLN 146 HA 0.13 0.13 0.58 -0.75 4.36 4.45 1aecA1 GLN 146 HB2 0.11 0.01 0.04 -0.04 2.15 2.26 1aecA1 GLN 146 HB3 0.05 -0.06 0.13 -0.04 2.02 2.10 1aecA1 GLN 146 HG2 0.10 0.20 0.05 -0.04 2.40 2.72 1aecA1 GLN 146 HG3 0.06 -0.08 -0.00 -0.04 2.39 2.33 1aecA1 TYR 147 H 0.19 0.30 -0.42 -0.55 8.29 7.81 1aecA1 TYR 147 HA -0.15 -0.10 0.38 -0.75 4.56 3.93 1aecA1 TYR 147 HB2 -0.53 0.00 0.11 -0.04 3.06 2.61 1aecA1 TYR 147 HB3 -0.63 0.12 0.10 -0.04 2.98 2.52 1aecA1 TYR 147 HD2 -0.91 0.01 -0.12 -0.04 7.15 6.09 1aecA1 TYR 147 HE2 -0.24 0.11 -0.13 -0.04 6.85 6.54 1aecA1 SER 148 H -0.64 0.01 0.24 -0.55 8.46 7.52 1aecA1 SER 148 HA -0.57 0.19 0.98 -0.75 4.49 4.34 1aecA1 SER 148 HB2 -0.23 0.14 0.04 -0.04 3.95 3.86 1aecA1 SER 148 HB3 -0.27 -0.07 0.16 -0.04 3.93 3.71 1aecA1 SER 149 H -0.66 0.13 0.23 -0.55 8.46 7.61 1aecA1 SER 149 HA -0.44 0.10 0.51 -0.75 4.49 3.91 1aecA1 SER 149 HB2 -0.14 -0.08 0.08 -0.04 3.95 3.77 1aecA1 SER 149 HB3 -0.22 0.19 -0.15 -0.04 3.93 3.72 1aecA1 GLY 150 H -0.05 0.11 0.12 -0.55 8.43 8.06 1aecA1 GLY 150 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 1aecA1 GLY 150 HA3 0.04 0.18 0.66 -0.51 4.01 4.39 1aecA1 ILE 151 H 0.05 0.16 0.08 -0.55 8.25 7.98 1aecA1 ILE 151 HA 0.08 0.17 0.58 -0.75 4.18 4.25 1aecA1 ILE 151 HB 0.06 0.00 0.08 -0.04 1.89 1.99 1aecA1 ILE 151 HG12 -0.14 -0.00 -0.18 -0.04 1.49 1.12 1aecA1 ILE 151 HG13 -0.05 -0.11 -0.13 -0.04 1.21 0.88 1aecA1 ILE 151 HG23 0.13 0.00 -0.34 -0.04 0.93 0.68 1aecA1 ILE 151 HD13 0.08 0.02 -0.09 -0.04 0.88 0.85 1aecA1 PHE 152 H 0.18 0.77 0.27 -0.55 8.34 9.01 1aecA1 PHE 152 HA 0.07 0.06 0.48 -0.75 4.62 4.48 1aecA1 PHE 152 HB2 -0.40 0.11 0.09 -0.04 3.15 2.90 1aecA1 PHE 152 HB3 -0.12 -0.06 0.15 -0.04 3.06 2.98 1aecA1 PHE 152 HD2 0.11 0.02 -0.13 -0.04 7.28 7.25 1aecA1 PHE 152 HE2 0.20 0.04 -0.21 -0.04 7.38 7.37 1aecA1 PHE 152 HZ 0.20 -0.03 -0.30 -0.04 7.32 7.16 1aecA1 THR 153 H -0.48 0.21 0.24 -0.55 8.28 7.71 1aecA1 THR 153 HA -0.08 0.16 1.02 -0.75 4.39 4.74 1aecA1 THR 153 HB -0.06 -0.02 0.12 -0.04 4.32 4.32 1aecA1 THR 153 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.12 1aecA1 GLY 154 H -1.59 0.04 0.05 -0.55 8.43 6.38 1aecA1 GLY 154 HA2 -0.26 0.04 0.00 -0.51 4.01 3.29 1aecA1 GLY 154 HA3 -0.16 0.17 0.79 -0.51 4.01 4.30 1aecA1 PRO 155 HA 0.01 0.08 0.42 -0.51 4.44 4.44 1aecA1 PRO 155 HB2 0.06 0.02 0.05 -0.04 2.28 2.38 1aecA1 PRO 155 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 1aecA1 PRO 155 HG2 0.11 -0.09 0.13 -0.04 2.03 2.13 1aecA1 PRO 155 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 1aecA1 PRO 155 HD2 0.09 0.06 0.35 -0.04 3.68 4.13 1aecA1 PRO 155 HD3 0.01 0.15 0.21 -0.04 3.65 3.99 1aecA1 CYS 156 H 0.08 0.33 0.25 -0.55 8.50 8.62 1aecA1 CYS 156 HA 0.15 -0.01 0.25 -0.75 4.58 4.21 1aecA1 CYS 156 HB2 0.18 0.15 0.22 -0.04 2.97 3.47 1aecA1 CYS 156 HB3 0.37 0.10 0.26 -0.04 2.97 3.66 1aecA1 GLY 157 H 0.08 0.07 0.11 -0.55 8.43 8.14 1aecA1 GLY 157 HA2 0.06 0.21 0.69 -0.51 4.01 4.46 1aecA1 GLY 157 HA3 0.05 0.00 0.38 -0.51 4.01 3.92 1aecA1 THR 158 H 0.04 0.14 0.12 -0.55 8.28 8.02 1aecA1 THR 158 HA 0.04 0.26 0.57 -0.75 4.39 4.51 1aecA1 THR 158 HB 0.05 0.02 0.14 -0.04 4.32 4.49 1aecA1 THR 158 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 1aecA1 ALA 159 H 0.02 0.00 -0.06 -0.55 8.40 7.82 1aecA1 ALA 159 HA 0.01 0.14 0.59 -0.75 4.34 4.33 1aecA1 ALA 159 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 1aecA1 ILE 160 H 0.00 0.24 0.04 -0.55 8.25 7.98 1aecA1 ILE 160 HA -0.02 -0.04 -0.26 -0.75 4.18 3.10 1aecA1 ILE 160 HB -0.03 -0.10 -0.36 -0.04 1.89 1.36 1aecA1 ILE 160 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.47 1aecA1 ILE 160 HG13 -0.02 -0.03 -0.19 -0.04 1.21 0.93 1aecA1 ILE 160 HG23 -0.00 0.13 -0.19 -0.04 0.93 0.83 1aecA1 ILE 160 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1aecA1 ASP 161 H -0.04 0.41 0.22 -0.55 8.40 8.44 1aecA1 ASP 161 HA -0.03 0.18 0.63 -0.75 4.63 4.65 1aecA1 ASP 161 HB2 -0.01 0.03 0.18 -0.04 2.71 2.88 1aecA1 ASP 161 HB3 -0.02 0.13 -0.12 -0.04 2.70 2.65 1aecA1 HIS 162 H -0.03 0.25 0.21 -0.55 8.41 8.28 1aecA1 HIS 162 HA -0.08 0.11 0.87 -0.75 4.63 4.77 1aecA1 HIS 162 HB2 -0.10 0.04 -0.21 -0.04 3.26 2.94 1aecA1 HIS 162 HB3 -0.27 -0.03 0.06 -0.04 3.20 2.92 1aecA1 HIS 162 HD2 -0.52 -0.05 -0.20 -0.04 6.97 6.15 1aecA1 HIS 162 HE1 -0.16 -0.04 -0.01 -0.04 7.75 7.50 1aecA1 ALA 163 H -0.25 0.07 0.05 -0.55 8.40 7.72 1aecA1 ALA 163 HA -0.20 0.22 0.96 -0.75 4.34 4.56 1aecA1 ALA 163 HB3 -0.14 -0.02 -0.06 -0.04 1.41 1.15 1aecA1 VAL 164 H -0.18 0.67 0.36 -0.55 8.24 8.54 1aecA1 VAL 164 HA -0.25 0.13 0.64 -0.75 4.13 3.90 1aecA1 VAL 164 HB -0.12 0.08 0.07 -0.04 2.12 2.10 1aecA1 VAL 164 HG13 -0.32 -0.03 -0.28 -0.04 0.97 0.31 1aecA1 VAL 164 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.57 1aecA1 THR 165 H -0.07 0.51 0.26 -0.55 8.28 8.43 1aecA1 THR 165 HA -0.02 0.23 1.16 -0.75 4.39 5.00 1aecA1 THR 165 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 1aecA1 THR 165 HG23 0.03 0.02 -0.27 -0.04 1.22 0.95 1aecA1 ILE 166 H -0.01 0.71 0.35 -0.55 8.25 8.75 1aecA1 ILE 166 HA 0.10 0.19 1.02 -0.75 4.18 4.74 1aecA1 ILE 166 HB -0.06 0.02 0.25 -0.04 1.89 2.06 1aecA1 ILE 166 HG12 -0.10 -0.02 -0.07 -0.04 1.49 1.26 1aecA1 ILE 166 HG13 -0.15 -0.04 -0.08 -0.04 1.21 0.89 1aecA1 ILE 166 HG23 0.18 -0.01 0.03 -0.04 0.93 1.08 1aecA1 ILE 166 HD13 -0.84 0.00 -0.07 -0.04 0.88 -0.06 1aecA1 VAL 167 H 0.20 0.62 0.36 -0.55 8.24 8.87 1aecA1 VAL 167 HA 0.27 0.25 1.00 -0.75 4.13 4.89 1aecA1 VAL 167 HB 0.24 -0.16 0.10 -0.04 2.12 2.26 1aecA1 VAL 167 HG13 0.19 0.03 -0.17 -0.04 0.97 0.97 1aecA1 VAL 167 HG23 0.21 0.02 -0.19 -0.04 0.95 0.95 1aecA1 GLY 168 H 0.25 0.24 0.21 -0.55 8.43 8.58 1aecA1 GLY 168 HA2 -0.03 0.11 0.12 -0.51 4.01 3.70 1aecA1 GLY 168 HA3 -0.14 0.19 0.60 -0.51 4.01 4.15 1aecA1 TYR 169 H -0.52 0.59 0.41 -0.55 8.29 8.21 1aecA1 TYR 169 HA -0.09 0.04 0.62 -0.75 4.56 4.38 1aecA1 TYR 169 HB2 -0.52 0.10 0.23 -0.04 3.06 2.83 1aecA1 TYR 169 HB3 -0.05 0.00 0.06 -0.04 2.98 2.95 1aecA1 TYR 169 HD2 -0.06 0.02 -0.33 -0.04 7.15 6.74 1aecA1 TYR 169 HE2 -0.11 0.17 -0.29 -0.04 6.85 6.58 1aecA1 GLY 170 H -0.58 0.58 0.37 -0.55 8.43 8.24 1aecA1 GLY 170 HA2 -0.01 0.33 0.61 -0.51 4.01 4.43 1aecA1 GLY 170 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.89 1aecA1 THR 171 H -0.03 0.28 0.19 -0.55 8.28 8.17 1aecA1 THR 171 HA -0.08 0.27 0.86 -0.75 4.39 4.68 1aecA1 THR 171 HB -0.01 -0.01 -0.00 -0.04 4.32 4.26 1aecA1 THR 171 HG23 0.00 -0.05 -0.39 -0.04 1.22 0.74 1aecA1 GLU 172 H 0.19 0.74 0.16 -0.55 8.60 9.15 1aecA1 GLU 172 HA 0.08 0.15 0.83 -0.75 4.29 4.60 1aecA1 GLU 172 HB2 0.21 0.03 -0.12 -0.04 2.09 2.17 1aecA1 GLU 172 HB3 0.13 0.02 0.08 -0.04 1.99 2.17 1aecA1 GLU 172 HG2 0.03 0.01 -0.22 -0.04 2.34 2.12 1aecA1 GLU 172 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1aecA1 GLY 173 H 0.03 0.21 0.09 -0.55 8.43 8.21 1aecA1 GLY 173 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1aecA1 GLY 173 HA3 0.02 0.10 0.39 -0.51 4.01 4.02 1aecA1 GLY 174 H 0.02 0.04 -0.28 -0.55 8.43 7.67 1aecA1 GLY 174 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1aecA1 GLY 174 HA3 0.01 0.14 0.44 -0.51 4.01 4.10 1aecA1 ILE 175 H 0.05 0.34 -0.61 -0.55 8.25 7.48 1aecA1 ILE 175 HA 0.03 0.17 0.90 -0.75 4.18 4.52 1aecA1 ILE 175 HB 0.09 0.04 0.13 -0.04 1.89 2.11 1aecA1 ILE 175 HG12 0.03 0.01 -0.09 -0.04 1.49 1.40 1aecA1 ILE 175 HG13 0.03 0.13 -0.17 -0.04 1.21 1.16 1aecA1 ILE 175 HG23 0.07 0.02 -0.08 -0.04 0.93 0.89 1aecA1 ILE 175 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1aecA1 ASP 176 H -0.00 0.21 0.18 -0.55 8.40 8.24 1aecA1 ASP 176 HA -0.12 0.19 0.78 -0.75 4.63 4.73 1aecA1 ASP 176 HB2 -0.10 0.10 0.09 -0.04 2.71 2.76 1aecA1 ASP 176 HB3 -0.25 -0.01 -0.00 -0.04 2.70 2.40 1aecA1 TYR 177 H -0.48 0.70 0.41 -0.55 8.29 8.36 1aecA1 TYR 177 HA -0.06 0.16 0.80 -0.75 4.56 4.70 1aecA1 TYR 177 HB2 0.10 -0.03 -0.02 -0.04 3.06 3.07 1aecA1 TYR 177 HB3 0.04 0.02 -0.36 -0.04 2.98 2.65 1aecA1 TYR 177 HD2 0.08 0.11 -0.46 -0.04 7.15 6.84 1aecA1 TYR 177 HE2 0.10 -0.01 -0.39 -0.04 6.85 6.51 1aecA1 TRP 178 H 0.36 0.64 0.30 -0.55 7.97 8.71 1aecA1 TRP 178 HE1 0.05 -0.17 0.01 -0.04 10.20 10.05 1aecA1 TRP 178 HA 0.16 0.22 0.99 -0.75 4.62 5.24 1aecA1 TRP 178 HB2 0.14 -0.04 0.07 -0.04 3.23 3.37 1aecA1 TRP 178 HB3 0.13 0.06 0.04 -0.04 3.23 3.42 1aecA1 TRP 178 HD1 0.10 0.11 -0.13 -0.04 7.22 7.26 1aecA1 TRP 178 HE3 0.13 0.22 0.09 -0.04 7.59 7.99 1aecA1 TRP 178 HZ2 -0.02 -0.13 0.02 -0.04 7.44 7.26 1aecA1 TRP 178 HZ3 -0.03 0.07 -0.14 -0.04 7.13 6.99 1aecA1 TRP 178 HH2 -0.16 0.03 -0.13 -0.04 7.19 6.89 1aecA1 ILE 179 H 0.42 0.65 0.12 -0.55 8.25 8.89 1aecA1 ILE 179 HA 0.28 0.26 0.96 -0.75 4.18 4.92 1aecA1 ILE 179 HB 0.18 -0.13 0.00 -0.04 1.89 1.91 1aecA1 ILE 179 HG12 0.33 0.04 -0.18 -0.04 1.49 1.64 1aecA1 ILE 179 HG13 0.37 -0.06 -0.39 -0.04 1.21 1.09 1aecA1 ILE 179 HG23 0.13 0.01 -0.17 -0.04 0.93 0.86 1aecA1 ILE 179 HD13 0.07 0.02 -0.10 -0.04 0.88 0.83 1aecA1 VAL 180 H 0.25 0.67 0.30 -0.55 8.24 8.91 1aecA1 VAL 180 HA 0.16 0.26 0.97 -0.75 4.13 4.76 1aecA1 VAL 180 HB 0.16 0.02 0.07 -0.04 2.12 2.33 1aecA1 VAL 180 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.67 1aecA1 VAL 180 HG23 0.14 -0.01 -0.29 -0.04 0.95 0.74 1aecA1 LYS 181 H 0.11 0.71 0.36 -0.55 8.42 9.05 1aecA1 LYS 181 HA -0.27 0.14 0.87 -0.75 4.32 4.31 1aecA1 LYS 181 HB2 0.21 -0.03 0.05 -0.04 1.87 2.06 1aecA1 LYS 181 HB3 0.03 -0.05 0.19 -0.04 1.79 1.91 1aecA1 LYS 181 HG2 -0.14 0.09 -0.20 -0.04 1.46 1.17 1aecA1 LYS 181 HG3 -0.32 0.03 0.01 -0.04 1.46 1.14 1aecA1 LYS 181 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.68 1aecA1 LYS 181 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 1aecA1 LYS 181 HE2 -0.03 -0.10 -0.09 -0.04 2.99 2.73 1aecA1 LYS 181 HE3 0.02 0.06 -0.16 -0.04 2.99 2.87 1aecA1 ASN 182 H -0.18 0.47 0.23 -0.55 8.53 8.50 1aecA1 ASN 182 HD21 -3.24 0.00 -0.07 -0.04 7.03 3.68 1aecA1 ASN 182 HD22 -3.07 0.10 -0.10 -0.04 7.74 4.62 1aecA1 ASN 182 HA -0.33 0.10 0.81 -0.75 4.76 4.59 1aecA1 ASN 182 HB2 -0.28 0.01 -0.05 -0.04 2.88 2.52 1aecA1 ASN 182 HB3 -0.36 0.15 0.05 -0.04 2.79 2.58 1aecA1 SER 183 H -0.54 0.17 0.08 -0.55 8.46 7.62 1aecA1 SER 183 HA -0.21 0.28 0.86 -0.75 4.49 4.67 1aecA1 SER 183 HB2 -0.87 -0.10 0.09 -0.04 3.95 3.03 1aecA1 SER 183 HB3 -0.28 0.06 -0.07 -0.04 3.93 3.60 1aecA1 TRP 184 H -0.14 0.24 -0.20 -0.55 7.97 7.33 1aecA1 TRP 184 HE1 -0.23 0.00 -0.05 -0.04 10.20 9.88 1aecA1 TRP 184 HA -0.19 0.05 0.93 -0.75 4.62 4.66 1aecA1 TRP 184 HB2 -0.44 0.07 0.09 -0.04 3.23 2.90 1aecA1 TRP 184 HB3 -0.22 0.05 0.20 -0.04 3.23 3.22 1aecA1 TRP 184 HD1 -0.25 0.08 -0.23 -0.04 7.22 6.78 1aecA1 TRP 184 HE3 -1.97 0.06 -0.01 -0.04 7.59 5.63 1aecA1 TRP 184 HZ2 -0.82 -0.02 -0.04 -0.04 7.44 6.51 1aecA1 TRP 184 HZ3 -0.19 0.11 -0.08 -0.04 7.13 6.92 1aecA1 TRP 184 HH2 -0.25 0.04 -0.06 -0.04 7.19 6.88 1aecA1 ASP 185 H 0.03 0.37 -0.18 -0.55 8.40 8.07 1aecA1 ASP 185 HA 0.05 0.11 0.08 -0.75 4.63 4.11 1aecA1 ASP 185 HB2 0.06 -0.05 -0.30 -0.04 2.71 2.38 1aecA1 ASP 185 HB3 0.10 0.03 0.16 -0.04 2.70 2.94 1aecA1 THR 186 H 0.07 0.15 0.04 -0.55 8.28 7.99 1aecA1 THR 186 HA 0.11 0.19 0.05 -0.75 4.39 3.98 1aecA1 THR 186 HB 0.08 0.01 0.06 -0.04 4.32 4.43 1aecA1 THR 186 HG23 0.07 0.05 -0.00 -0.04 1.22 1.29 1aecA1 THR 187 H 0.11 -0.00 -0.38 -0.55 8.28 7.47 1aecA1 THR 187 HA 0.06 0.11 0.49 -0.75 4.39 4.31 1aecA1 THR 187 HB 0.06 0.03 0.08 -0.04 4.32 4.45 1aecA1 THR 187 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 1aecA1 TRP 188 H 0.32 0.23 -0.42 -0.55 7.97 7.55 1aecA1 TRP 188 HE1 0.29 0.17 0.05 -0.04 10.20 10.67 1aecA1 TRP 188 HA 0.06 0.19 0.83 -0.75 4.62 4.95 1aecA1 TRP 188 HB2 0.20 0.01 0.03 -0.04 3.23 3.43 1aecA1 TRP 188 HB3 0.20 -0.01 -0.01 -0.04 3.23 3.36 1aecA1 TRP 188 HD1 0.19 0.06 0.08 -0.04 7.22 7.51 1aecA1 TRP 188 HE3 0.04 -0.00 -0.45 -0.04 7.59 7.14 1aecA1 TRP 188 HZ2 -0.81 0.07 -0.05 -0.04 7.44 6.61 1aecA1 TRP 188 HZ3 -0.10 -0.05 -0.45 -0.04 7.13 6.49 1aecA1 TRP 188 HH2 -0.57 -0.10 -0.18 -0.04 7.19 6.30 1aecA1 GLY 189 H -0.77 0.40 0.21 -0.55 8.43 7.72 1aecA1 GLY 189 HA2 -0.92 0.00 0.11 -0.51 4.01 2.70 1aecA1 GLY 189 HA3 -0.68 0.05 0.19 -0.51 4.01 3.06 1aecA1 GLU 190 H -0.03 0.54 0.17 -0.55 8.60 8.74 1aecA1 GLU 190 HA -0.06 0.14 0.75 -0.75 4.29 4.36 1aecA1 GLU 190 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 1aecA1 GLU 190 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1aecA1 GLU 190 HG2 -0.12 0.10 0.10 -0.04 2.34 2.37 1aecA1 GLU 190 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 1aecA1 GLU 191 H 0.01 0.49 0.03 -0.55 8.60 8.58 1aecA1 GLU 191 HA 0.08 0.30 0.39 -0.75 4.29 4.31 1aecA1 GLU 191 HB2 0.15 0.09 -0.16 -0.04 2.09 2.12 1aecA1 GLU 191 HB3 0.14 -0.06 0.26 -0.04 1.99 2.28 1aecA1 GLU 191 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 1aecA1 GLU 191 HG3 0.06 -0.04 -0.00 -0.04 2.34 2.32 1aecA1 GLY 192 H 0.14 0.45 -0.35 -0.55 8.43 8.12 1aecA1 GLY 192 HA2 0.29 0.18 0.28 -0.51 4.01 4.25 1aecA1 GLY 192 HA3 0.03 0.01 0.58 -0.51 4.01 4.11 1aecA1 TYR 193 H 0.29 0.39 -0.50 -0.55 8.29 7.91 1aecA1 TYR 193 HA 0.20 0.18 0.97 -0.75 4.56 5.16 1aecA1 TYR 193 HB2 0.09 0.13 0.03 -0.04 3.06 3.26 1aecA1 TYR 193 HB3 0.11 -0.08 0.04 -0.04 2.98 3.01 1aecA1 TYR 193 HD2 0.09 0.13 -0.20 -0.04 7.15 7.13 1aecA1 TYR 193 HE2 0.07 -0.03 -0.06 -0.04 6.85 6.80 1aecA1 MET 194 H 0.28 0.51 0.31 -0.55 8.47 9.03 1aecA1 MET 194 HA 0.10 0.13 0.83 -0.75 4.52 4.83 1aecA1 MET 194 HB2 -0.14 0.07 -0.17 -0.04 2.15 1.87 1aecA1 MET 194 HB3 0.09 -0.06 -0.03 -0.04 2.03 1.99 1aecA1 MET 194 HG2 -0.18 -0.04 -0.62 -0.04 2.63 1.75 1aecA1 MET 194 HG3 -1.22 0.05 -0.07 -0.04 2.56 1.28 1aecA1 MET 194 HE3 -1.71 0.00 -0.08 -0.04 2.10 0.27 1aecA1 ARG 195 H 0.10 0.26 0.16 -0.55 8.46 8.42 1aecA1 ARG 195 HA 0.15 0.37 1.01 -0.75 4.34 5.12 1aecA1 ARG 195 HB2 -0.05 0.10 0.08 -0.04 1.90 1.99 1aecA1 ARG 195 HB3 -0.24 -0.02 -0.04 -0.04 1.80 1.46 1aecA1 ARG 195 HG2 -0.15 0.04 -0.07 -0.04 1.67 1.45 1aecA1 ARG 195 HG3 -0.03 -0.05 -0.19 -0.04 1.67 1.36 1aecA1 ARG 195 HD2 -0.99 -0.00 -0.15 -0.04 3.22 2.04 1aecA1 ARG 195 HD3 -0.28 0.01 -0.12 -0.04 3.22 2.78 1aecA1 ILE 196 H 0.29 0.54 0.25 -0.55 8.25 8.78 1aecA1 ILE 196 HA 0.21 0.15 0.92 -0.75 4.18 4.70 1aecA1 ILE 196 HB 0.15 -0.01 -0.24 -0.04 1.89 1.75 1aecA1 ILE 196 HG12 0.30 0.08 -0.11 -0.04 1.49 1.72 1aecA1 ILE 196 HG13 0.37 0.07 -0.01 -0.04 1.21 1.60 1aecA1 ILE 196 HG23 0.35 0.02 -0.09 -0.04 0.93 1.17 1aecA1 ILE 196 HD13 0.32 -0.02 -0.19 -0.04 0.88 0.94 1aecA1 LEU 197 H 0.17 0.67 0.20 -0.55 8.37 8.87 1aecA1 LEU 197 HA 0.13 0.19 0.53 -0.75 4.35 4.44 1aecA1 LEU 197 HB2 0.08 0.06 0.09 -0.04 1.64 1.82 1aecA1 LEU 197 HB3 0.10 -0.11 0.16 -0.04 1.64 1.76 1aecA1 LEU 197 HG 0.06 -0.01 -0.20 -0.04 1.64 1.46 1aecA1 LEU 197 HD13 0.05 0.05 0.08 -0.04 0.93 1.07 1aecA1 LEU 197 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1aecA1 ARG 198 H 0.01 0.68 0.23 -0.55 8.46 8.82 1aecA1 ARG 198 HA 0.10 0.01 0.78 -0.75 4.34 4.47 1aecA1 ARG 198 HB2 -0.88 -0.01 -0.24 -0.04 1.90 0.74 1aecA1 ARG 198 HB3 -0.39 0.01 -0.40 -0.04 1.80 0.98 1aecA1 ARG 198 HG2 -0.47 0.03 -0.17 -0.04 1.67 1.02 1aecA1 ARG 198 HG3 -0.76 -0.14 0.01 -0.04 1.67 0.74 1aecA1 ARG 198 HD2 -1.64 0.01 -0.07 -0.04 3.22 1.48 1aecA1 ARG 198 HD3 -2.79 0.01 -0.19 -0.04 3.22 0.22 1aecA1 ASN 199 H 0.06 0.08 0.10 -0.55 8.53 8.23 1aecA1 ASN 199 HD21 -0.08 0.06 -0.07 -0.04 7.03 6.89 1aecA1 ASN 199 HD22 -0.08 0.05 -0.08 -0.04 7.74 7.59 1aecA1 ASN 199 HA 0.07 -0.09 0.34 -0.75 4.76 4.32 1aecA1 ASN 199 HB2 -0.05 0.20 -0.15 -0.04 2.88 2.85 1aecA1 ASN 199 HB3 0.00 0.04 0.19 -0.04 2.79 2.99 1aecA1 VAL 200 H 0.11 -0.02 -0.02 -0.55 8.24 7.76 1aecA1 VAL 200 HA 0.05 0.30 0.86 -0.75 4.13 4.58 1aecA1 VAL 200 HB 0.06 0.04 0.06 -0.04 2.12 2.24 1aecA1 VAL 200 HG13 0.07 0.01 -0.32 -0.04 0.97 0.70 1aecA1 VAL 200 HG23 0.11 0.02 -0.14 -0.04 0.95 0.90 1aecA1 GLY 201 H 0.09 -0.12 -0.07 -0.55 8.43 7.79 1aecA1 GLY 201 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1aecA1 GLY 201 HA3 0.05 0.26 0.64 -0.51 4.01 4.46 1aecA1 GLY 202 H 0.06 0.16 0.13 -0.55 8.43 8.23 1aecA1 GLY 202 HA2 0.06 0.16 0.37 -0.51 4.01 4.09 1aecA1 GLY 202 HA3 0.06 0.02 0.37 -0.51 4.01 3.96 1aecA1 ALA 203 H 0.08 0.18 0.20 -0.55 8.40 8.31 1aecA1 ALA 203 HA 0.11 0.07 0.32 -0.75 4.34 4.08 1aecA1 ALA 203 HB3 0.08 0.03 0.14 -0.04 1.41 1.61 1aecA1 GLY 204 H 0.10 0.43 -0.39 -0.55 8.43 8.03 1aecA1 GLY 204 HA2 0.15 -0.01 0.22 -0.51 4.01 3.87 1aecA1 GLY 204 HA3 0.15 0.02 0.48 -0.51 4.01 4.15 1aecA1 THR 205 H 0.19 0.20 0.11 -0.55 8.28 8.24 1aecA1 THR 205 HA 0.12 0.08 0.41 -0.75 4.39 4.25 1aecA1 THR 205 HB 0.23 0.02 0.08 -0.04 4.32 4.61 1aecA1 THR 205 HG23 0.16 0.04 -0.17 -0.04 1.22 1.22 1aecA1 CYS 206 H 0.14 0.20 0.13 -0.55 8.50 8.41 1aecA1 CYS 206 HA 0.12 0.38 0.30 -0.75 4.58 4.63 1aecA1 CYS 206 HB2 0.19 0.12 0.13 -0.04 2.97 3.37 1aecA1 CYS 206 HB3 0.11 -0.03 0.25 -0.04 2.97 3.25 1aecA1 GLY 207 H 0.09 0.41 -0.50 -0.55 8.43 7.88 1aecA1 GLY 207 HA2 0.06 0.04 0.19 -0.51 4.01 3.79 1aecA1 GLY 207 HA3 0.04 0.04 0.51 -0.51 4.01 4.09 1aecA1 ILE 208 H 0.08 0.30 -0.46 -0.55 8.25 7.61 1aecA1 ILE 208 HA -0.03 0.21 0.23 -0.75 4.18 3.85 1aecA1 ILE 208 HB 0.07 0.16 0.01 -0.04 1.89 2.09 1aecA1 ILE 208 HG12 -0.28 -0.02 -0.11 -0.04 1.49 1.05 1aecA1 ILE 208 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.95 1aecA1 ILE 208 HG23 0.04 -0.04 -0.06 -0.04 0.93 0.83 1aecA1 ILE 208 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1aecA1 ALA 209 H 0.04 0.35 -0.20 -0.55 8.40 8.05 1aecA1 ALA 209 HA -0.06 0.19 0.66 -0.75 4.34 4.38 1aecA1 ALA 209 HB3 0.08 -0.04 -0.13 -0.04 1.41 1.28 1aecA1 THR 210 H 0.04 0.63 -0.22 -0.55 8.28 8.18 1aecA1 THR 210 HA 0.17 -0.11 0.55 -0.75 4.39 4.24 1aecA1 THR 210 HB 0.06 0.02 0.21 -0.04 4.32 4.57 1aecA1 THR 210 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 1aecA1 MET 211 H 0.02 0.15 -0.16 -0.55 8.47 7.93 1aecA1 MET 211 HA 0.07 0.19 0.45 -0.75 4.52 4.47 1aecA1 MET 211 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 1aecA1 MET 211 HB3 -0.01 0.11 -0.02 -0.04 2.03 2.07 1aecA1 MET 211 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.56 1aecA1 MET 211 HG3 0.01 -0.06 0.11 -0.04 2.56 2.58 1aecA1 MET 211 HE3 0.08 -0.01 0.00 -0.04 2.10 2.13 1aecA1 PRO 212 HA 0.03 0.36 0.91 -0.51 4.44 5.23 1aecA1 PRO 212 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 1aecA1 PRO 212 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1aecA1 PRO 212 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1aecA1 PRO 212 HG3 -0.03 0.02 -0.00 -0.04 2.03 1.98 1aecA1 PRO 212 HD2 0.10 0.26 0.03 -0.04 3.68 4.02 1aecA1 PRO 212 HD3 0.08 0.06 -0.29 -0.04 3.65 3.47 1aecA1 SER 213 H 0.12 0.70 0.44 -0.55 8.46 9.17 1aecA1 SER 213 HA 0.09 0.14 0.79 -0.75 4.49 4.75 1aecA1 SER 213 HB2 0.26 0.02 0.05 -0.04 3.95 4.25 1aecA1 SER 213 HB3 0.15 0.04 -0.11 -0.04 3.93 3.97 1aecA1 TYR 214 H -0.24 0.59 0.35 -0.55 8.29 8.44 1aecA1 TYR 214 HA -0.03 0.09 0.83 -0.75 4.56 4.69 1aecA1 TYR 214 HB2 -0.09 0.21 0.10 -0.04 3.06 3.24 1aecA1 TYR 214 HB3 -0.01 -0.01 -0.10 -0.04 2.98 2.82 1aecA1 TYR 214 HD2 -0.03 0.10 -0.30 -0.04 7.15 6.87 1aecA1 TYR 214 HE2 0.01 -0.02 -0.19 -0.04 6.85 6.60 1aecA1 PRO 215 HA -0.48 0.11 0.78 -0.51 4.44 4.34 1aecA1 PRO 215 HB2 -0.23 0.03 0.02 -0.04 2.28 2.06 1aecA1 PRO 215 HB3 -0.75 -0.02 0.06 -0.04 2.02 1.27 1aecA1 PRO 215 HG2 -0.12 0.09 -0.01 -0.04 2.03 1.95 1aecA1 PRO 215 HG3 -0.08 -0.02 -0.32 -0.04 2.03 1.57 1aecA1 PRO 215 HD2 -0.02 0.26 0.24 -0.04 3.68 4.11 1aecA1 PRO 215 HD3 -0.17 0.06 0.16 -0.04 3.65 3.65 1aecA1 VAL 216 H -0.19 0.61 0.33 -0.55 8.24 8.44 1aecA1 VAL 216 HA -0.05 0.21 0.80 -0.75 4.13 4.34 1aecA1 VAL 216 HB -0.19 -0.09 -0.12 -0.04 2.12 1.67 1aecA1 VAL 216 HG13 -0.20 -0.01 -0.25 -0.04 0.97 0.47 1aecA1 VAL 216 HG23 -0.03 0.03 -0.29 -0.04 0.95 0.62 1aecA1 LYS 217 H -0.12 0.38 0.07 -0.55 8.42 8.19 1aecA1 LYS 217 HA -0.26 -0.01 0.83 -0.75 4.32 4.12 1aecA1 LYS 217 HB2 -0.10 0.07 -0.08 -0.04 1.87 1.71 1aecA1 LYS 217 HB3 -0.08 0.10 0.10 -0.04 1.79 1.88 1aecA1 LYS 217 HG2 -0.04 -0.16 -0.16 -0.04 1.46 1.05 1aecA1 LYS 217 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 1aecA1 LYS 217 HD2 -0.04 0.13 0.04 -0.04 1.69 1.78 1aecA1 LYS 217 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.61 1aecA1 LYS 217 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1aecA1 LYS 217 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1aecA1 TYR 218 H -0.45 0.25 -0.03 -0.55 8.29 7.51 1aecA1 TYR 218 HA -0.02 0.14 0.31 -0.75 4.56 4.24 1aecA1 TYR 218 HB2 -0.01 0.03 0.05 -0.04 3.06 3.09 1aecA1 TYR 218 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 1aecA1 TYR 218 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.08 1aecA1 TYR 218 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.74