============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 11 1.040 -8.910 6.342 -0.007 -99.200 -91.000 TRP6 11 1.020 -6.763 5.288 -0.178 -99.200 -91.000 TYR 20 0.840 -6.845 3.142 -4.475 -99.200 -91.000 TYR 21 0.840 -1.135 -4.410 -6.378 -99.200 -91.000 TRP 28 1.040 9.515 5.713 -2.403 -99.200 -91.000 TRP6 28 1.020 8.629 7.317 -0.858 -99.200 -91.000 HIS 41 0.900 1.564 4.657 4.902 -99.200 -91.000 HIS 46 0.900 2.533 -7.107 12.674 -99.200 -91.000 HIS 51 0.900 6.339 -9.041 1.280 -99.200 -91.000 PHE 53 1.000 -4.018 -9.536 -1.640 -99.200 -91.000 TRP 63 1.040 9.355 2.157 -5.611 -99.200 -91.000 TRP6 63 1.020 11.746 2.246 -5.465 -99.200 -91.000 TRP 75 1.040 18.722 1.655 5.541 -99.200 -91.000 TRP6 75 1.020 17.453 2.422 3.660 -99.200 -91.000 TRP 77 1.040 7.742 0.719 8.812 -99.200 -91.000 TRP6 77 1.020 7.503 -0.344 6.677 -99.200 -91.000 PHE 85 1.000 8.196 -12.258 7.643 -99.200 -91.000 TRP 88 1.040 11.937 -12.108 2.411 -99.200 -91.000 TRP6 88 1.020 10.065 -13.286 1.491 -99.200 -91.000 TRP 112 1.040 12.859 -8.407 1.240 -99.200 -91.000 TRP6 112 1.020 11.369 -9.191 -0.474 -99.200 -91.000 HIS 121 0.900 10.546 -1.643 -10.543 -99.200 -91.000 PHE 129 1.000 -12.345 2.160 8.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afpA1 GLN 1 HA -0.00 -0.10 0.18 -0.75 4.36 3.68 2afpA1 GLN 1 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2afpA1 GLN 1 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 2afpA1 GLN 1 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 2afpA1 GLN 1 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 2afpA1 GLN 1 HE21 -0.00 0.00 0.02 -0.04 6.97 6.94 2afpA1 GLN 1 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 2afpA1 ARG 2 H -0.01 0.12 -0.06 -0.55 8.46 7.96 2afpA1 ARG 2 HA -0.01 0.16 0.72 -0.75 4.34 4.46 2afpA1 ARG 2 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 2afpA1 ARG 2 HB3 -0.01 0.08 -0.10 -0.04 1.80 1.73 2afpA1 ARG 2 HG2 -0.01 -0.04 0.13 -0.04 1.67 1.71 2afpA1 ARG 2 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 2afpA1 ARG 2 HD2 -0.00 0.04 -0.14 -0.04 3.22 3.08 2afpA1 ARG 2 HD3 -0.01 0.02 -0.11 -0.04 3.22 3.09 2afpA1 ALA 3 H -0.01 0.16 -0.04 -0.55 8.40 7.97 2afpA1 ALA 3 HA -0.02 0.05 0.60 -0.75 4.34 4.22 2afpA1 ALA 3 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2afpA1 GLY 4 H -0.03 0.13 0.07 -0.55 8.43 8.05 2afpA1 GLY 4 HA2 -0.07 0.04 0.29 -0.51 4.01 3.75 2afpA1 GLY 4 HA3 -0.06 0.08 0.42 -0.51 4.01 3.94 2afpA1 PRO 5 HA -0.04 0.13 0.59 -0.51 4.44 4.62 2afpA1 PRO 5 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2afpA1 PRO 5 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2afpA1 PRO 5 HG2 -0.04 0.03 0.14 -0.04 2.03 2.12 2afpA1 PRO 5 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2afpA1 PRO 5 HD2 -0.08 0.23 0.11 -0.04 3.68 3.90 2afpA1 PRO 5 HD3 -0.04 0.03 0.17 -0.04 3.65 3.77 2afpA1 ASN 6 H -0.13 0.17 0.01 -0.55 8.53 8.03 2afpA1 ASN 6 HA -0.45 0.09 0.54 -0.75 4.76 4.18 2afpA1 ASN 6 HB2 -0.00 -0.15 0.00 -0.04 2.88 2.69 2afpA1 ASN 6 HB3 0.11 0.06 -0.01 -0.04 2.79 2.91 2afpA1 ASN 6 HD21 0.04 -0.05 -0.15 -0.04 7.03 6.83 2afpA1 ASN 6 HD22 0.05 0.04 0.09 -0.04 7.74 7.88 2afpA1 CYS 7 H -0.07 0.10 0.07 -0.55 8.50 8.06 2afpA1 CYS 7 HA -0.18 0.16 0.63 -0.75 4.58 4.43 2afpA1 CYS 7 HB2 0.07 -0.03 -0.08 -0.04 2.97 2.90 2afpA1 CYS 7 HB3 0.10 0.01 -0.16 -0.04 2.97 2.88 2afpA1 PRO 8 HA -0.03 0.12 0.49 -0.51 4.44 4.51 2afpA1 PRO 8 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 2afpA1 PRO 8 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2afpA1 PRO 8 HG2 0.13 0.14 0.14 -0.04 2.03 2.40 2afpA1 PRO 8 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 2afpA1 PRO 8 HD2 0.05 0.11 0.10 -0.04 3.68 3.90 2afpA1 PRO 8 HD3 -0.07 0.11 0.16 -0.04 3.65 3.81 2afpA1 ALA 9 H 0.15 0.29 0.08 -0.55 8.40 8.38 2afpA1 ALA 9 HA 0.09 0.04 0.35 -0.75 4.34 4.06 2afpA1 ALA 9 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 2afpA1 GLY 10 H 0.07 0.15 0.13 -0.55 8.43 8.23 2afpA1 GLY 10 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2afpA1 GLY 10 HA3 -0.05 0.11 0.44 -0.51 4.01 4.00 2afpA1 TRP 11 H 0.22 0.05 -0.16 -0.55 7.97 7.52 2afpA1 TRP 11 HA 0.18 0.21 0.56 -0.75 4.62 4.81 2afpA1 TRP 11 HB2 0.04 -0.06 -0.33 -0.04 3.23 2.84 2afpA1 TRP 11 HB3 0.09 -0.14 -0.09 -0.04 3.23 3.05 2afpA1 TRP 11 HD1 -0.03 0.05 -0.13 -0.04 7.22 7.07 2afpA1 TRP 11 HE1 -0.08 0.37 0.00 -0.04 10.20 10.44 2afpA1 TRP 11 HE3 0.17 -0.17 -0.16 -0.04 7.59 7.39 2afpA1 TRP 11 HZ2 -0.16 -0.07 -0.66 -0.04 7.44 6.50 2afpA1 TRP 11 HZ3 -0.02 -0.11 -0.40 -0.04 7.13 6.56 2afpA1 TRP 11 HH2 -0.20 -0.09 -0.30 -0.04 7.19 6.55 2afpA1 GLN 12 H 0.91 0.17 -0.05 -0.55 8.47 8.94 2afpA1 GLN 12 HA 0.22 0.22 0.87 -0.75 4.36 4.91 2afpA1 GLN 12 HB2 0.38 0.05 0.17 -0.04 2.15 2.71 2afpA1 GLN 12 HB3 0.17 -0.05 0.25 -0.04 2.02 2.35 2afpA1 GLN 12 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 2afpA1 GLN 12 HG3 0.05 0.14 -0.03 -0.04 2.39 2.51 2afpA1 GLN 12 HE21 -0.41 -0.03 0.05 -0.04 6.97 6.54 2afpA1 GLN 12 HE22 -0.10 0.01 0.01 -0.04 7.69 7.56 2afpA1 PRO 13 HA 0.11 0.26 0.62 -0.51 4.44 4.93 2afpA1 PRO 13 HB2 0.06 0.11 0.09 -0.04 2.28 2.50 2afpA1 PRO 13 HB3 0.08 -0.10 0.01 -0.04 2.02 1.96 2afpA1 PRO 13 HG2 0.06 0.07 -0.01 -0.04 2.03 2.11 2afpA1 PRO 13 HG3 0.07 -0.04 -0.04 -0.04 2.03 1.99 2afpA1 PRO 13 HD2 0.11 0.14 0.01 -0.04 3.68 3.90 2afpA1 PRO 13 HD3 0.19 0.11 -0.28 -0.04 3.65 3.63 2afpA1 LEU 14 H 0.09 0.33 -0.31 -0.55 8.37 7.94 2afpA1 LEU 14 HA 0.04 0.02 0.33 -0.75 4.35 3.98 2afpA1 LEU 14 HB2 0.06 0.05 0.02 -0.04 1.64 1.73 2afpA1 LEU 14 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2afpA1 LEU 14 HG 0.02 0.00 -0.08 -0.04 1.64 1.54 2afpA1 LEU 14 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2afpA1 LEU 14 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2afpA1 GLY 15 H 0.02 0.16 0.16 -0.55 8.43 8.22 2afpA1 GLY 15 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2afpA1 GLY 15 HA3 -0.01 -0.01 0.60 -0.51 4.01 4.09 2afpA1 ASP 16 H 0.01 0.11 0.11 -0.55 8.40 8.08 2afpA1 ASP 16 HA 0.08 0.25 0.82 -0.75 4.63 5.03 2afpA1 ASP 16 HB2 0.00 -0.13 0.10 -0.04 2.71 2.64 2afpA1 ASP 16 HB3 0.06 -0.02 0.01 -0.04 2.70 2.71 2afpA1 ARG 17 H -0.01 -0.04 0.12 -0.55 8.46 7.98 2afpA1 ARG 17 HA -0.09 0.02 0.45 -0.75 4.34 3.96 2afpA1 ARG 17 HB2 -0.07 0.05 0.09 -0.04 1.90 1.93 2afpA1 ARG 17 HB3 -0.14 0.05 0.29 -0.04 1.80 1.96 2afpA1 ARG 17 HG2 -0.20 -0.03 0.07 -0.04 1.67 1.48 2afpA1 ARG 17 HG3 -0.09 -0.06 0.11 -0.04 1.67 1.59 2afpA1 ARG 17 HD2 -0.11 0.02 0.05 -0.04 3.22 3.14 2afpA1 ARG 17 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 2afpA1 CYS 18 H -0.09 0.40 0.26 -0.55 8.50 8.52 2afpA1 CYS 18 HA 0.08 0.21 0.93 -0.75 4.58 5.04 2afpA1 CYS 18 HB2 -0.21 -0.06 -0.24 -0.04 2.97 2.42 2afpA1 CYS 18 HB3 -0.17 -0.01 -0.22 -0.04 2.97 2.53 2afpA1 ILE 19 H 0.19 0.77 0.41 -0.55 8.25 9.07 2afpA1 ILE 19 HA 0.17 0.01 0.95 -0.75 4.18 4.55 2afpA1 ILE 19 HB 0.05 -0.06 -0.05 -0.04 1.89 1.79 2afpA1 ILE 19 HD13 0.10 -0.04 0.00 -0.04 0.88 0.91 2afpA1 ILE 19 HG12 0.22 0.23 0.11 -0.04 1.49 2.02 2afpA1 ILE 19 HG13 0.14 0.05 0.39 -0.04 1.21 1.75 2afpA1 ILE 19 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.92 2afpA1 TYR 20 H 0.36 0.87 0.48 -0.55 8.29 9.44 2afpA1 TYR 20 HA 0.19 0.17 0.92 -0.75 4.56 5.09 2afpA1 TYR 20 HB2 0.37 -0.03 -0.15 -0.04 3.06 3.21 2afpA1 TYR 20 HB3 0.07 -0.06 -0.07 -0.04 2.98 2.87 2afpA1 TYR 20 HD2 0.17 -0.00 -0.16 -0.04 7.15 7.12 2afpA1 TYR 20 HE2 -0.10 -0.10 -0.20 -0.04 6.85 6.40 2afpA1 TYR 21 H -0.09 0.27 0.20 -0.55 8.29 8.12 2afpA1 TYR 21 HA 0.06 0.12 0.68 -0.75 4.56 4.67 2afpA1 TYR 21 HB2 0.06 0.02 -0.31 -0.04 3.06 2.78 2afpA1 TYR 21 HB3 -0.03 -0.01 -0.07 -0.04 2.98 2.84 2afpA1 TYR 21 HD2 0.04 -0.00 -0.00 -0.04 7.15 7.15 2afpA1 TYR 21 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 2afpA1 GLU 22 H -0.61 0.37 0.27 -0.55 8.60 8.08 2afpA1 GLU 22 HA 0.05 0.19 0.82 -0.75 4.29 4.59 2afpA1 GLU 22 HB2 -0.04 0.00 -0.12 -0.04 2.09 1.89 2afpA1 GLU 22 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 2afpA1 GLU 22 HG2 0.01 -0.13 0.14 -0.04 2.34 2.32 2afpA1 GLU 22 HG3 0.01 0.10 0.19 -0.04 2.34 2.60 2afpA1 THR 23 H 0.02 -0.01 0.20 -0.55 8.28 7.94 2afpA1 THR 23 HA 0.07 0.24 0.84 -0.75 4.39 4.78 2afpA1 THR 23 HB 0.04 0.03 -0.00 -0.04 4.32 4.35 2afpA1 THR 23 HG23 0.10 0.03 -0.17 -0.04 1.22 1.14 2afpA1 THR 24 H 0.02 -0.04 0.18 -0.55 8.28 7.89 2afpA1 THR 24 HA 0.02 0.05 0.42 -0.75 4.39 4.13 2afpA1 THR 24 HB 0.01 0.02 0.11 -0.04 4.32 4.43 2afpA1 THR 24 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 2afpA1 ALA 25 H 0.03 0.10 0.14 -0.55 8.40 8.12 2afpA1 ALA 25 HA 0.06 -0.00 0.01 -0.75 4.34 3.65 2afpA1 ALA 25 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2afpA1 MET 26 H 0.09 0.44 -0.37 -0.55 8.47 8.09 2afpA1 MET 26 HA 0.05 -0.01 0.70 -0.75 4.52 4.52 2afpA1 MET 26 HB2 0.03 -0.12 -0.15 -0.04 2.15 1.87 2afpA1 MET 26 HB3 0.03 0.07 -0.21 -0.04 2.03 1.87 2afpA1 MET 26 HG2 0.03 0.27 0.00 -0.04 2.63 2.89 2afpA1 MET 26 HG3 0.03 -0.08 0.01 -0.04 2.56 2.48 2afpA1 MET 26 HE3 -0.00 -0.02 -0.25 -0.04 2.10 1.78 2afpA1 THR 27 H 0.10 0.08 0.12 -0.55 8.28 8.03 2afpA1 THR 27 HA 0.56 0.31 0.61 -0.75 4.39 5.11 2afpA1 THR 27 HB 0.14 -0.05 0.07 -0.04 4.32 4.43 2afpA1 THR 27 HG23 -0.19 -0.02 0.02 -0.04 1.22 0.98 2afpA1 TRP 28 H -1.10 0.26 0.20 -0.55 7.97 6.78 2afpA1 TRP 28 HA -0.30 0.05 0.42 -0.75 4.62 4.04 2afpA1 TRP 28 HB2 -1.21 0.06 0.22 -0.04 3.23 2.26 2afpA1 TRP 28 HB3 -0.43 0.05 0.04 -0.04 3.23 2.86 2afpA1 TRP 28 HD1 -1.04 0.03 0.11 -0.04 7.22 6.28 2afpA1 TRP 28 HE1 0.21 0.04 0.04 -0.04 10.20 10.45 2afpA1 TRP 28 HE3 -0.11 -0.03 -0.12 -0.04 7.59 7.29 2afpA1 TRP 28 HZ2 0.12 -0.01 0.05 -0.04 7.44 7.56 2afpA1 TRP 28 HZ3 -0.01 0.03 -0.00 -0.04 7.13 7.10 2afpA1 TRP 28 HH2 0.04 0.05 0.03 -0.04 7.19 7.28 2afpA1 ALA 29 H -0.00 0.08 -0.25 -0.55 8.40 7.68 2afpA1 ALA 29 HA 0.10 0.09 0.38 -0.75 4.34 4.15 2afpA1 ALA 29 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2afpA1 LEU 30 H 0.01 0.07 -0.11 -0.55 8.37 7.79 2afpA1 LEU 30 HA 0.01 0.08 0.46 -0.75 4.35 4.15 2afpA1 LEU 30 HB2 0.03 -0.12 0.07 -0.04 1.64 1.57 2afpA1 LEU 30 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 2afpA1 LEU 30 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 2afpA1 LEU 30 HD13 0.02 -0.01 0.08 -0.04 0.93 0.97 2afpA1 LEU 30 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2afpA1 ALA 31 H -0.01 0.85 -0.32 -0.55 8.40 8.38 2afpA1 ALA 31 HA -0.03 0.05 0.34 -0.75 4.34 3.95 2afpA1 ALA 31 HB3 -0.06 0.04 -0.07 -0.04 1.41 1.27 2afpA1 GLU 32 H -0.18 0.33 0.06 -0.55 8.60 8.26 2afpA1 GLU 32 HA -0.20 -0.06 0.31 -0.75 4.29 3.59 2afpA1 GLU 32 HB2 -0.50 -0.09 0.19 -0.04 2.09 1.64 2afpA1 GLU 32 HB3 0.13 0.09 0.09 -0.04 1.99 2.26 2afpA1 GLU 32 HG2 0.37 0.02 -0.03 -0.04 2.34 2.65 2afpA1 GLU 32 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 2afpA1 THR 33 H 0.01 0.38 -0.41 -0.55 8.28 7.71 2afpA1 THR 33 HA 0.02 0.01 0.40 -0.75 4.39 4.07 2afpA1 THR 33 HB 0.00 0.06 0.16 -0.04 4.32 4.50 2afpA1 THR 33 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2afpA1 ASN 34 H -0.02 0.45 -0.08 -0.55 8.53 8.33 2afpA1 ASN 34 HA -0.05 0.01 0.41 -0.75 4.76 4.38 2afpA1 ASN 34 HB2 -0.04 0.16 0.20 -0.04 2.88 3.16 2afpA1 ASN 34 HB3 -0.06 -0.05 -0.03 -0.04 2.79 2.61 2afpA1 ASN 34 HD21 -0.04 -0.00 0.05 -0.04 7.03 6.99 2afpA1 ASN 34 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 2afpA1 CYS 35 H -0.06 0.89 -0.21 -0.55 8.50 8.57 2afpA1 CYS 35 HA -0.13 0.01 0.29 -0.75 4.58 4.01 2afpA1 CYS 35 HB2 -0.07 -0.01 -0.20 -0.04 2.97 2.65 2afpA1 CYS 35 HB3 -0.07 0.06 -0.08 -0.04 2.97 2.85 2afpA1 MET 36 H -0.02 0.75 -0.18 -0.55 8.47 8.47 2afpA1 MET 36 HA 0.04 -0.03 0.40 -0.75 4.52 4.17 2afpA1 MET 36 HB2 0.02 0.19 0.26 -0.04 2.15 2.57 2afpA1 MET 36 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.95 2afpA1 MET 36 HG2 0.05 -0.03 0.08 -0.04 2.63 2.70 2afpA1 MET 36 HG3 0.03 0.09 0.06 -0.04 2.56 2.70 2afpA1 MET 36 HE3 0.13 -0.02 -0.01 -0.04 2.10 2.16 2afpA1 LYS 37 H -0.02 0.47 -0.16 -0.55 8.42 8.14 2afpA1 LYS 37 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 2afpA1 LYS 37 HB2 -0.05 0.11 0.14 -0.04 1.87 2.02 2afpA1 LYS 37 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 2afpA1 LYS 37 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.36 2afpA1 LYS 37 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2afpA1 LYS 37 HD2 -0.01 0.08 0.09 -0.04 1.69 1.82 2afpA1 LYS 37 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 2afpA1 LYS 37 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2afpA1 LYS 37 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 2afpA1 LEU 38 H -0.09 0.21 -0.61 -0.55 8.37 7.32 2afpA1 LEU 38 HA -0.26 0.04 0.48 -0.75 4.35 3.85 2afpA1 LEU 38 HB2 -0.44 0.05 0.11 -0.04 1.64 1.32 2afpA1 LEU 38 HB3 -0.36 -0.03 -0.05 -0.04 1.64 1.15 2afpA1 LEU 38 HG -2.04 0.07 0.04 -0.04 1.64 -0.33 2afpA1 LEU 38 HD13 -0.60 -0.01 0.01 -0.04 0.93 0.29 2afpA1 LEU 38 HD23 -2.67 -0.05 -0.08 -0.04 0.89 -1.95 2afpA1 GLY 39 H 0.18 0.43 -0.06 -0.55 8.43 8.44 2afpA1 GLY 39 HA2 0.15 0.03 0.34 -0.51 4.01 4.01 2afpA1 GLY 39 HA3 0.31 0.15 0.92 -0.51 4.01 4.87 2afpA1 GLY 40 H 0.11 0.27 0.16 -0.55 8.43 8.42 2afpA1 GLY 40 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 2afpA1 GLY 40 HA3 -0.06 0.17 0.61 -0.51 4.01 4.21 2afpA1 HIS 41 H -0.30 0.39 0.23 -0.55 8.41 8.20 2afpA1 HIS 41 HA -0.07 0.06 0.33 -0.75 4.63 4.20 2afpA1 HIS 41 HB2 -0.07 -0.14 0.18 -0.04 3.26 3.19 2afpA1 HIS 41 HB3 -0.03 0.27 0.11 -0.04 3.20 3.50 2afpA1 HIS 41 HD2 -0.06 0.06 -0.27 -0.04 6.97 6.66 2afpA1 HIS 41 HE1 -0.26 -0.05 -0.16 -0.04 7.75 7.23 2afpA1 LEU 42 H -0.01 0.10 0.17 -0.55 8.37 8.09 2afpA1 LEU 42 HA -0.05 0.13 0.62 -0.75 4.35 4.29 2afpA1 LEU 42 HB2 0.03 -0.16 0.29 -0.04 1.64 1.76 2afpA1 LEU 42 HB3 0.01 0.32 0.31 -0.04 1.64 2.24 2afpA1 LEU 42 HG -0.49 -0.13 0.18 -0.04 1.64 1.16 2afpA1 LEU 42 HD13 -0.98 -0.02 0.11 -0.04 0.93 -0.00 2afpA1 LEU 42 HD23 -0.26 0.00 0.10 -0.04 0.89 0.69 2afpA1 ALA 43 H 0.00 0.54 0.53 -0.55 8.40 8.93 2afpA1 ALA 43 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 2afpA1 ALA 43 HB3 0.05 -0.03 -0.13 -0.04 1.41 1.26 2afpA1 SER 44 H -0.01 0.11 0.14 -0.55 8.46 8.15 2afpA1 SER 44 HA 0.18 0.20 0.69 -0.75 4.49 4.80 2afpA1 SER 44 HB2 -0.17 -0.02 -0.04 -0.04 3.95 3.68 2afpA1 SER 44 HB3 -0.03 -0.03 0.15 -0.04 3.93 3.99 2afpA1 ILE 45 H 0.35 0.28 0.17 -0.55 8.25 8.51 2afpA1 ILE 45 HA 0.20 0.10 0.86 -0.75 4.18 4.59 2afpA1 ILE 45 HB 0.29 -0.20 0.02 -0.04 1.89 1.96 2afpA1 ILE 45 HD13 0.16 0.02 -0.01 -0.04 0.88 1.01 2afpA1 ILE 45 HG12 0.18 0.05 -0.01 -0.04 1.49 1.67 2afpA1 ILE 45 HG13 0.30 0.04 0.08 -0.04 1.21 1.59 2afpA1 ILE 45 HG23 0.40 0.02 -0.28 -0.04 0.93 1.02 2afpA1 HIS 46 H 0.20 -0.11 0.18 -0.55 8.41 8.14 2afpA1 HIS 46 HA 0.12 0.26 0.74 -0.75 4.63 5.00 2afpA1 HIS 46 HB2 0.07 0.06 -0.22 -0.04 3.26 3.13 2afpA1 HIS 46 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 2afpA1 HIS 46 HD2 0.11 0.04 0.03 -0.04 6.97 7.11 2afpA1 HIS 46 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2afpA1 SER 47 H 0.16 0.06 0.20 -0.55 8.46 8.33 2afpA1 SER 47 HA 0.04 0.25 0.52 -0.75 4.49 4.54 2afpA1 SER 47 HB2 0.06 0.07 0.15 -0.04 3.95 4.19 2afpA1 SER 47 HB3 0.06 -0.18 0.04 -0.04 3.93 3.81 2afpA1 GLN 48 H 0.09 -0.05 -0.45 -0.55 8.47 7.51 2afpA1 GLN 48 HA 0.26 0.07 0.30 -0.75 4.36 4.25 2afpA1 GLN 48 HB2 -0.13 0.18 0.34 -0.04 2.15 2.49 2afpA1 GLN 48 HB3 -0.15 0.01 0.02 -0.04 2.02 1.86 2afpA1 GLN 48 HG2 -1.81 0.01 -0.12 -0.04 2.40 0.44 2afpA1 GLN 48 HG3 -0.43 0.02 -0.65 -0.04 2.39 1.29 2afpA1 GLN 48 HE21 -0.33 0.02 -0.02 -0.04 6.97 6.60 2afpA1 GLN 48 HE22 -0.62 -0.04 -0.04 -0.04 7.69 6.95 2afpA1 GLU 49 H 0.05 0.81 -0.07 -0.55 8.60 8.85 2afpA1 GLU 49 HA 0.16 0.10 0.37 -0.75 4.29 4.17 2afpA1 GLU 49 HB2 0.05 0.11 0.14 -0.04 2.09 2.36 2afpA1 GLU 49 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.97 2afpA1 GLU 49 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 2afpA1 GLU 49 HG3 0.12 -0.03 0.08 -0.04 2.34 2.46 2afpA1 GLU 50 H 0.13 -0.03 -0.63 -0.55 8.60 7.52 2afpA1 GLU 50 HA 0.11 0.17 0.38 -0.75 4.29 4.19 2afpA1 GLU 50 HB2 0.14 -0.26 0.05 -0.04 2.09 1.98 2afpA1 GLU 50 HB3 0.10 0.14 0.01 -0.04 1.99 2.21 2afpA1 GLU 50 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2afpA1 GLU 50 HG3 0.02 -0.04 0.04 -0.04 2.34 2.33 2afpA1 HIS 51 H 0.35 0.21 -0.37 -0.55 8.41 8.05 2afpA1 HIS 51 HA 0.22 0.06 0.35 -0.75 4.63 4.50 2afpA1 HIS 51 HB2 0.40 -0.15 0.12 -0.04 3.26 3.60 2afpA1 HIS 51 HB3 0.47 0.13 0.08 -0.04 3.20 3.83 2afpA1 HIS 51 HD2 0.69 0.01 -0.08 -0.04 6.97 7.54 2afpA1 HIS 51 HE1 -0.32 0.05 -0.03 -0.04 7.75 7.41 2afpA1 SER 52 H 0.32 0.27 -0.29 -0.55 8.46 8.21 2afpA1 SER 52 HA 0.14 0.02 0.30 -0.75 4.49 4.21 2afpA1 SER 52 HB2 0.22 -0.07 0.12 -0.04 3.95 4.18 2afpA1 SER 52 HB3 0.17 0.12 -0.00 -0.04 3.93 4.18 2afpA1 PHE 53 H 0.29 0.23 -0.62 -0.55 8.34 7.69 2afpA1 PHE 53 HA 0.01 0.04 0.35 -0.75 4.62 4.25 2afpA1 PHE 53 HB2 0.05 -0.06 0.19 -0.04 3.15 3.29 2afpA1 PHE 53 HB3 0.05 -0.01 0.14 -0.04 3.06 3.20 2afpA1 PHE 53 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.18 2afpA1 PHE 53 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 2afpA1 PHE 53 HZ -0.05 0.01 -0.05 -0.04 7.32 7.18 2afpA1 ILE 54 H 0.21 0.32 -0.04 -0.55 8.25 8.19 2afpA1 ILE 54 HA 0.11 0.05 0.38 -0.75 4.18 3.97 2afpA1 ILE 54 HB 0.10 -0.01 -0.04 -0.04 1.89 1.90 2afpA1 ILE 54 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 2afpA1 ILE 54 HG12 0.03 0.05 0.17 -0.04 1.49 1.69 2afpA1 ILE 54 HG13 -0.20 0.05 0.01 -0.04 1.21 1.03 2afpA1 ILE 54 HG23 0.30 0.00 -0.00 -0.04 0.93 1.18 2afpA1 GLN 55 H -0.06 0.34 -0.41 -0.55 8.47 7.79 2afpA1 GLN 55 HA -0.07 0.02 0.45 -0.75 4.36 4.01 2afpA1 GLN 55 HB2 -0.04 0.03 0.09 -0.04 2.15 2.18 2afpA1 GLN 55 HB3 -0.00 0.01 -0.06 -0.04 2.02 1.92 2afpA1 GLN 55 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.23 2afpA1 GLN 55 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.30 2afpA1 GLN 55 HE21 -0.31 -0.01 -0.09 -0.04 6.97 6.52 2afpA1 GLN 55 HE22 -0.13 0.00 -0.05 -0.04 7.69 7.48 2afpA1 THR 56 H -0.08 0.48 -0.22 -0.55 8.28 7.91 2afpA1 THR 56 HA -0.06 0.01 0.45 -0.75 4.39 4.03 2afpA1 THR 56 HB -0.27 0.10 0.12 -0.04 4.32 4.22 2afpA1 THR 56 HG23 -0.10 -0.03 -0.01 -0.04 1.22 1.04 2afpA1 LEU 57 H -0.20 0.25 -0.31 -0.55 8.37 7.57 2afpA1 LEU 57 HA -0.21 0.03 0.47 -0.75 4.35 3.88 2afpA1 LEU 57 HB2 -0.16 0.06 0.12 -0.04 1.64 1.62 2afpA1 LEU 57 HB3 -0.24 0.01 -0.08 -0.04 1.64 1.28 2afpA1 LEU 57 HG -0.61 0.03 -0.02 -0.04 1.64 1.01 2afpA1 LEU 57 HD13 -1.30 -0.04 -0.06 -0.04 0.93 -0.50 2afpA1 LEU 57 HD23 -0.44 -0.01 -0.03 -0.04 0.89 0.37 2afpA1 ASN 58 H -0.02 0.29 -0.13 -0.55 8.53 8.12 2afpA1 ASN 58 HA -0.01 -0.07 0.42 -0.75 4.76 4.34 2afpA1 ASN 58 HB2 -0.02 0.21 0.12 -0.04 2.88 3.15 2afpA1 ASN 58 HB3 -0.02 -0.11 0.06 -0.04 2.79 2.68 2afpA1 ASN 58 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 2afpA1 ASN 58 HD22 -0.03 -0.10 0.05 -0.04 7.74 7.63 2afpA1 ALA 59 H 0.01 0.12 0.13 -0.55 8.40 8.11 2afpA1 ALA 59 HA 0.03 0.10 0.47 -0.75 4.34 4.19 2afpA1 ALA 59 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 2afpA1 GLY 60 H -0.02 0.13 0.21 -0.55 8.43 8.21 2afpA1 GLY 60 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 2afpA1 GLY 60 HA3 0.07 0.08 1.04 -0.51 4.01 4.68 2afpA1 VAL 61 H -0.31 0.07 0.20 -0.55 8.24 7.64 2afpA1 VAL 61 HA -0.35 0.22 0.73 -0.75 4.13 3.98 2afpA1 VAL 61 HB -0.89 0.04 -0.07 -0.04 2.12 1.16 2afpA1 VAL 61 HG13 -0.52 -0.00 -0.28 -0.04 0.97 0.13 2afpA1 VAL 61 HG23 -1.26 -0.03 -0.06 -0.04 0.95 -0.44 2afpA1 VAL 62 H -0.38 0.31 0.03 -0.55 8.24 7.64 2afpA1 VAL 62 HA -0.15 0.26 0.82 -0.75 4.13 4.30 2afpA1 VAL 62 HB -0.18 0.01 0.05 -0.04 2.12 1.96 2afpA1 VAL 62 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.67 2afpA1 VAL 62 HG23 -0.11 0.02 -0.33 -0.04 0.95 0.49 2afpA1 TRP 63 H 0.06 0.26 0.06 -0.55 7.97 7.81 2afpA1 TRP 63 HA 0.10 0.10 0.56 -0.75 4.62 4.62 2afpA1 TRP 63 HB2 -0.21 -0.02 0.28 -0.04 3.23 3.24 2afpA1 TRP 63 HB3 -0.02 0.03 0.15 -0.04 3.23 3.35 2afpA1 TRP 63 HD1 0.02 0.25 0.12 -0.04 7.22 7.57 2afpA1 TRP 63 HE1 0.15 -0.04 0.14 -0.04 10.20 10.40 2afpA1 TRP 63 HE3 0.41 0.15 0.06 -0.04 7.59 8.17 2afpA1 TRP 63 HZ2 0.16 -0.00 -0.06 -0.04 7.44 7.50 2afpA1 TRP 63 HZ3 0.16 0.39 -0.18 -0.04 7.13 7.46 2afpA1 TRP 63 HH2 0.13 -0.14 -0.14 -0.04 7.19 7.00 2afpA1 ILE 64 H 0.10 0.34 0.14 -0.55 8.25 8.28 2afpA1 ILE 64 HA 0.34 0.08 0.75 -0.75 4.18 4.59 2afpA1 ILE 64 HB 0.07 -0.03 -0.03 -0.04 1.89 1.85 2afpA1 ILE 64 HD13 0.09 -0.04 -0.27 -0.04 0.88 0.62 2afpA1 ILE 64 HG12 0.12 0.18 -0.06 -0.04 1.49 1.69 2afpA1 ILE 64 HG13 0.08 -0.17 -0.87 -0.04 1.21 0.21 2afpA1 ILE 64 HG23 0.39 -0.01 -0.06 -0.04 0.93 1.20 2afpA1 GLY 65 H 0.59 0.14 0.05 -0.55 8.43 8.66 2afpA1 GLY 65 HA2 -0.36 0.03 0.32 -0.51 4.01 3.49 2afpA1 GLY 65 HA3 -0.02 0.08 0.38 -0.51 4.01 3.93 2afpA1 GLY 66 H 0.50 0.11 0.05 -0.55 8.43 8.54 2afpA1 GLY 66 HA2 0.51 -0.09 0.04 -0.51 4.01 3.96 2afpA1 GLY 66 HA3 0.38 0.65 0.85 -0.51 4.01 5.38 2afpA1 SER 67 H 0.27 0.45 0.19 -0.55 8.46 8.82 2afpA1 SER 67 HA 0.34 -0.06 0.60 -0.75 4.49 4.62 2afpA1 SER 67 HB2 -0.12 0.02 -0.28 -0.04 3.95 3.53 2afpA1 SER 67 HB3 -0.15 -0.00 -0.05 -0.04 3.93 3.68 2afpA1 ALA 68 H -0.43 0.63 0.19 -0.55 8.40 8.24 2afpA1 ALA 68 HA -0.61 0.03 0.68 -0.75 4.34 3.68 2afpA1 ALA 68 HB3 -2.19 0.01 -0.03 -0.04 1.41 -0.85 2afpA1 CYS 69 H -0.29 0.09 0.13 -0.55 8.50 7.88 2afpA1 CYS 69 HA -0.14 0.18 0.52 -0.75 4.58 4.39 2afpA1 CYS 69 HB2 -0.14 -0.05 -0.22 -0.04 2.97 2.52 2afpA1 CYS 69 HB3 -0.11 -0.01 0.12 -0.04 2.97 2.92 2afpA1 LEU 70 H -0.20 0.03 0.15 -0.55 8.37 7.81 2afpA1 LEU 70 HA -0.08 0.17 0.61 -0.75 4.35 4.29 2afpA1 LEU 70 HB2 -0.11 -0.02 -0.24 -0.04 1.64 1.23 2afpA1 LEU 70 HB3 -0.10 0.01 0.11 -0.04 1.64 1.62 2afpA1 LEU 70 HG -0.06 0.05 0.18 -0.04 1.64 1.76 2afpA1 LEU 70 HD13 -0.07 0.00 0.02 -0.04 0.93 0.85 2afpA1 LEU 70 HD23 -0.06 -0.01 0.10 -0.04 0.89 0.89 2afpA1 GLN 71 H -0.13 0.16 0.13 -0.55 8.47 8.08 2afpA1 GLN 71 HA -0.07 0.20 0.58 -0.75 4.36 4.31 2afpA1 GLN 71 HB2 -0.17 -0.03 -0.07 -0.04 2.15 1.83 2afpA1 GLN 71 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 2afpA1 GLN 71 HG2 -0.08 0.17 0.10 -0.04 2.40 2.56 2afpA1 GLN 71 HG3 -0.13 -0.16 -0.59 -0.04 2.39 1.48 2afpA1 GLN 71 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.87 2afpA1 GLN 71 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60 2afpA1 ALA 72 H -0.06 0.23 0.00 -0.55 8.40 8.02 2afpA1 ALA 72 HA -0.03 0.18 0.91 -0.75 4.34 4.65 2afpA1 ALA 72 HB3 -0.02 0.02 0.08 -0.04 1.41 1.46 2afpA1 GLY 73 H -0.04 0.22 -0.07 -0.55 8.43 7.99 2afpA1 GLY 73 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 2afpA1 GLY 73 HA3 0.04 0.11 0.47 -0.51 4.01 4.12 2afpA1 ALA 74 H -0.19 0.11 -0.13 -0.55 8.40 7.64 2afpA1 ALA 74 HA -0.00 0.17 0.67 -0.75 4.34 4.43 2afpA1 ALA 74 HB3 -0.10 0.01 -0.11 -0.04 1.41 1.18 2afpA1 TRP 75 H 0.17 0.20 0.04 -0.55 7.97 7.83 2afpA1 TRP 75 HA -0.02 0.20 0.90 -0.75 4.62 4.95 2afpA1 TRP 75 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.21 2afpA1 TRP 75 HB3 -0.06 0.05 -0.08 -0.04 3.23 3.10 2afpA1 TRP 75 HD1 -0.01 -0.03 -0.12 -0.04 7.22 7.02 2afpA1 TRP 75 HE1 0.00 0.05 -0.06 -0.04 10.20 10.16 2afpA1 TRP 75 HE3 -0.02 0.12 -0.14 -0.04 7.59 7.52 2afpA1 TRP 75 HZ2 0.01 0.12 -0.11 -0.04 7.44 7.43 2afpA1 TRP 75 HZ3 0.04 -0.08 -0.32 -0.04 7.13 6.74 2afpA1 TRP 75 HH2 0.03 -0.01 -0.27 -0.04 7.19 6.89 2afpA1 THR 76 H 0.18 0.27 0.18 -0.55 8.28 8.36 2afpA1 THR 76 HA 0.04 0.06 0.53 -0.75 4.39 4.27 2afpA1 THR 76 HB 0.12 -0.00 -0.15 -0.04 4.32 4.25 2afpA1 THR 76 HG23 0.05 -0.03 -0.20 -0.04 1.22 1.00 2afpA1 TRP 77 H 0.21 0.27 -0.34 -0.55 7.97 7.56 2afpA1 TRP 77 HA 0.14 0.28 0.37 -0.75 4.62 4.65 2afpA1 TRP 77 HB2 0.06 0.05 0.14 -0.04 3.23 3.43 2afpA1 TRP 77 HB3 0.04 -0.23 0.14 -0.04 3.23 3.13 2afpA1 TRP 77 HD1 0.06 0.03 -0.01 -0.04 7.22 7.26 2afpA1 TRP 77 HE1 0.09 -0.00 -0.08 -0.04 10.20 10.16 2afpA1 TRP 77 HE3 0.12 -0.11 -0.13 -0.04 7.59 7.43 2afpA1 TRP 77 HZ2 0.09 0.00 0.06 -0.04 7.44 7.55 2afpA1 TRP 77 HZ3 0.09 -0.15 -0.11 -0.04 7.13 6.92 2afpA1 TRP 77 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.16 2afpA1 SER 78 H 0.61 0.15 0.08 -0.55 8.46 8.74 2afpA1 SER 78 HA 0.43 0.03 0.40 -0.75 4.49 4.59 2afpA1 SER 78 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 2afpA1 SER 78 HB3 0.31 0.04 0.08 -0.04 3.93 4.32 2afpA1 ASP 79 H 0.16 -0.05 -0.29 -0.55 8.40 7.67 2afpA1 ASP 79 HA 0.09 0.21 0.46 -0.75 4.63 4.63 2afpA1 ASP 79 HB2 0.08 0.07 -0.25 -0.04 2.71 2.56 2afpA1 ASP 79 HB3 0.02 -0.05 0.00 -0.04 2.70 2.64 2afpA1 GLY 80 H 0.21 0.08 -0.26 -0.55 8.43 7.92 2afpA1 GLY 80 HA2 0.09 0.23 0.71 -0.51 4.01 4.53 2afpA1 GLY 80 HA3 0.14 -0.07 0.37 -0.51 4.01 3.95 2afpA1 THR 81 H 0.25 0.11 0.18 -0.55 8.28 8.27 2afpA1 THR 81 HA 0.11 0.25 0.90 -0.75 4.39 4.90 2afpA1 THR 81 HB 0.14 0.18 0.13 -0.04 4.32 4.72 2afpA1 THR 81 HG23 0.07 0.01 0.06 -0.04 1.22 1.32 2afpA1 PRO 82 HA -0.30 0.04 0.49 -0.51 4.44 4.17 2afpA1 PRO 82 HB2 -0.06 0.11 0.12 -0.04 2.28 2.41 2afpA1 PRO 82 HB3 -0.02 0.25 0.19 -0.04 2.02 2.40 2afpA1 PRO 82 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2afpA1 PRO 82 HG3 0.03 0.09 0.16 -0.04 2.03 2.28 2afpA1 PRO 82 HD2 0.07 0.08 0.24 -0.04 3.68 4.02 2afpA1 PRO 82 HD3 0.05 0.15 0.29 -0.04 3.65 4.10 2afpA1 MET 83 H -0.34 0.11 0.10 -0.55 8.47 7.79 2afpA1 MET 83 HA 0.11 0.20 0.89 -0.75 4.52 4.97 2afpA1 MET 83 HB2 -0.63 -0.03 0.05 -0.04 2.15 1.50 2afpA1 MET 83 HB3 -0.10 0.12 0.16 -0.04 2.03 2.17 2afpA1 MET 83 HG2 0.28 -0.02 0.20 -0.04 2.63 3.05 2afpA1 MET 83 HG3 0.81 -0.02 0.07 -0.04 2.56 3.39 2afpA1 MET 83 HE3 0.18 0.06 0.11 -0.04 2.10 2.41 2afpA1 ASN 84 H 0.10 0.22 0.21 -0.55 8.53 8.51 2afpA1 ASN 84 HA 0.03 0.15 0.57 -0.75 4.76 4.76 2afpA1 ASN 84 HB2 0.08 -0.13 0.14 -0.04 2.88 2.92 2afpA1 ASN 84 HB3 0.05 0.12 0.02 -0.04 2.79 2.93 2afpA1 ASN 84 HD21 0.08 0.00 -0.06 -0.04 7.03 7.02 2afpA1 ASN 84 HD22 0.06 0.04 -0.09 -0.04 7.74 7.71 2afpA1 PHE 85 H 0.11 0.12 0.08 -0.55 8.34 8.10 2afpA1 PHE 85 HA -0.03 -0.05 0.39 -0.75 4.62 4.18 2afpA1 PHE 85 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.05 2afpA1 PHE 85 HB3 0.00 0.21 -0.09 -0.04 3.06 3.14 2afpA1 PHE 85 HD2 -0.00 0.02 -0.00 -0.04 7.28 7.25 2afpA1 PHE 85 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2afpA1 PHE 85 HZ -0.05 0.02 -0.06 -0.04 7.32 7.19 2afpA1 ARG 86 H -0.20 0.11 -0.05 -0.55 8.46 7.77 2afpA1 ARG 86 HA -0.42 -0.00 0.39 -0.75 4.34 3.56 2afpA1 ARG 86 HB2 0.27 -0.03 0.08 -0.04 1.90 2.17 2afpA1 ARG 86 HB3 0.12 0.32 0.10 -0.04 1.80 2.30 2afpA1 ARG 86 HG2 -0.03 -0.16 -0.26 -0.04 1.67 1.18 2afpA1 ARG 86 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 2afpA1 ARG 86 HD2 0.01 0.13 -0.37 -0.04 3.22 2.94 2afpA1 ARG 86 HD3 -0.01 -0.00 -0.18 -0.04 3.22 2.99 2afpA1 SER 87 H -0.85 0.16 0.05 -0.55 8.46 7.28 2afpA1 SER 87 HA -0.19 0.29 0.84 -0.75 4.49 4.68 2afpA1 SER 87 HB2 -0.33 -0.01 0.08 -0.04 3.95 3.64 2afpA1 SER 87 HB3 -0.19 0.07 0.16 -0.04 3.93 3.93 2afpA1 TRP 88 H -0.36 0.05 -0.21 -0.55 7.97 6.90 2afpA1 TRP 88 HA -0.29 0.09 0.46 -0.75 4.62 4.13 2afpA1 TRP 88 HB2 -0.79 -0.02 0.12 -0.04 3.23 2.49 2afpA1 TRP 88 HB3 -0.69 0.04 0.03 -0.04 3.23 2.56 2afpA1 TRP 88 HD1 -0.54 0.06 0.02 -0.04 7.22 6.71 2afpA1 TRP 88 HE1 0.13 0.09 0.02 -0.04 10.20 10.40 2afpA1 TRP 88 HE3 -0.32 0.07 0.01 -0.04 7.59 7.30 2afpA1 TRP 88 HZ2 0.41 -0.02 -0.04 -0.04 7.44 7.75 2afpA1 TRP 88 HZ3 0.00 0.04 -0.03 -0.04 7.13 7.11 2afpA1 TRP 88 HH2 0.32 -0.01 -0.07 -0.04 7.19 7.40 2afpA1 CYS 89 H -0.05 0.13 0.00 -0.55 8.50 8.03 2afpA1 CYS 89 HA -0.06 0.15 0.53 -0.75 4.58 4.44 2afpA1 CYS 89 HB2 -0.05 -0.10 0.13 -0.04 2.97 2.90 2afpA1 CYS 89 HB3 -0.07 0.08 -0.14 -0.04 2.97 2.79 2afpA1 SER 90 H -0.04 0.09 0.09 -0.55 8.46 8.05 2afpA1 SER 90 HA -0.03 0.02 0.34 -0.75 4.49 4.07 2afpA1 SER 90 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2afpA1 SER 90 HB3 -0.02 0.16 -0.01 -0.04 3.93 4.01 2afpA1 THR 91 H -0.02 0.02 0.13 -0.55 8.28 7.87 2afpA1 THR 91 HA -0.02 0.04 0.42 -0.75 4.39 4.08 2afpA1 THR 91 HB -0.02 0.11 0.04 -0.04 4.32 4.41 2afpA1 THR 91 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 2afpA1 LYS 92 H -0.04 0.00 0.13 -0.55 8.42 7.95 2afpA1 LYS 92 HA -0.02 0.16 0.40 -0.75 4.32 4.11 2afpA1 LYS 92 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 2afpA1 LYS 92 HB3 -0.07 -0.06 0.08 -0.04 1.79 1.70 2afpA1 LYS 92 HG2 -0.08 -0.12 0.10 -0.04 1.46 1.32 2afpA1 LYS 92 HG3 -0.08 0.19 -0.12 -0.04 1.46 1.41 2afpA1 LYS 92 HD2 -0.48 -0.01 -0.02 -0.04 1.69 1.14 2afpA1 LYS 92 HD3 -0.26 -0.03 0.01 -0.04 1.68 1.36 2afpA1 LYS 92 HE2 -0.49 -0.02 -0.03 -0.04 2.99 2.41 2afpA1 LYS 92 HE3 -0.17 -0.03 0.03 -0.04 2.99 2.78 2afpA1 PRO 93 HA 0.01 0.04 0.55 -0.51 4.44 4.52 2afpA1 PRO 93 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.20 2afpA1 PRO 93 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2afpA1 PRO 93 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2afpA1 PRO 93 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2afpA1 PRO 93 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 2afpA1 PRO 93 HD3 -0.00 0.21 0.24 -0.04 3.65 4.05 2afpA1 ASP 94 H 0.03 0.07 0.13 -0.55 8.40 8.07 2afpA1 ASP 94 HA 0.04 -0.01 0.33 -0.75 4.63 4.24 2afpA1 ASP 94 HB2 0.04 0.25 -0.34 -0.04 2.71 2.62 2afpA1 ASP 94 HB3 0.05 -0.21 0.12 -0.04 2.70 2.62 2afpA1 ASP 95 H 0.07 -0.03 0.12 -0.55 8.40 8.02 2afpA1 ASP 95 HA 0.20 0.16 0.34 -0.75 4.63 4.58 2afpA1 ASP 95 HB2 0.15 0.24 -0.24 -0.04 2.71 2.81 2afpA1 ASP 95 HB3 0.13 -0.07 -0.03 -0.04 2.70 2.69 2afpA1 VAL 96 H 0.08 0.01 0.15 -0.55 8.24 7.93 2afpA1 VAL 96 HA 0.04 0.26 0.81 -0.75 4.13 4.49 2afpA1 VAL 96 HB 0.02 -0.07 0.23 -0.04 2.12 2.26 2afpA1 VAL 96 HG13 0.03 0.00 0.00 -0.04 0.97 0.96 2afpA1 VAL 96 HG23 0.04 -0.09 0.03 -0.04 0.95 0.89 2afpA1 LEU 97 H 0.01 0.15 0.16 -0.55 8.37 8.14 2afpA1 LEU 97 HA -0.00 0.18 0.36 -0.75 4.35 4.13 2afpA1 LEU 97 HB2 0.00 -0.06 0.10 -0.04 1.64 1.65 2afpA1 LEU 97 HB3 -0.01 0.05 0.04 -0.04 1.64 1.69 2afpA1 LEU 97 HG -0.02 -0.05 0.08 -0.04 1.64 1.61 2afpA1 LEU 97 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2afpA1 LEU 97 HD23 -0.03 0.03 0.07 -0.04 0.89 0.91 2afpA1 ALA 98 H 0.03 -0.09 -0.55 -0.55 8.40 7.26 2afpA1 ALA 98 HA 0.03 0.04 0.29 -0.75 4.34 3.94 2afpA1 ALA 98 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 2afpA1 ALA 99 H 0.08 0.45 -0.61 -0.55 8.40 7.78 2afpA1 ALA 99 HA 0.10 0.03 0.63 -0.75 4.34 4.35 2afpA1 ALA 99 HB3 0.16 0.00 -0.28 -0.04 1.41 1.25 2afpA1 CYS 100 H 0.09 0.08 0.23 -0.55 8.50 8.35 2afpA1 CYS 100 HA 0.01 0.39 0.87 -0.75 4.58 5.09 2afpA1 CYS 100 HB2 -0.07 0.02 0.02 -0.04 2.97 2.91 2afpA1 CYS 100 HB3 -0.11 -0.09 -0.03 -0.04 2.97 2.70 2afpA1 CYS 101 H 0.09 0.13 0.06 -0.55 8.50 8.24 2afpA1 CYS 101 HA 0.04 0.14 0.97 -0.75 4.58 4.97 2afpA1 CYS 101 HB2 -0.03 -0.12 0.09 -0.04 2.97 2.86 2afpA1 CYS 101 HB3 -0.25 0.07 0.08 -0.04 2.97 2.82 2afpA1 MET 102 H 0.50 0.20 0.05 -0.55 8.47 8.67 2afpA1 MET 102 HA 0.09 -0.04 0.32 -0.75 4.52 4.14 2afpA1 MET 102 HB2 -0.13 0.00 -0.10 -0.04 2.15 1.88 2afpA1 MET 102 HB3 -0.29 0.05 -0.11 -0.04 2.03 1.63 2afpA1 MET 102 HG2 0.34 -0.04 -0.45 -0.04 2.63 2.44 2afpA1 MET 102 HG3 0.49 0.20 -0.07 -0.04 2.56 3.13 2afpA1 MET 102 HE3 0.84 -0.06 -0.14 -0.04 2.10 2.70 2afpA1 GLN 103 H -0.05 0.17 -0.01 -0.55 8.47 8.03 2afpA1 GLN 103 HA -0.18 0.02 0.47 -0.75 4.36 3.92 2afpA1 GLN 103 HB2 -0.22 0.15 -0.27 -0.04 2.15 1.77 2afpA1 GLN 103 HB3 -0.12 0.27 -0.14 -0.04 2.02 2.00 2afpA1 GLN 103 HG2 -0.59 -0.15 -0.14 -0.04 2.40 1.48 2afpA1 GLN 103 HG3 -1.34 -0.03 -0.11 -0.04 2.39 0.88 2afpA1 GLN 103 HE21 -0.14 0.01 -0.08 -0.04 6.97 6.72 2afpA1 GLN 103 HE22 -0.34 -0.02 -0.10 -0.04 7.69 7.18 2afpA1 MET 104 H -0.39 0.27 0.05 -0.55 8.47 7.86 2afpA1 MET 104 HA -0.12 0.01 1.01 -0.75 4.52 4.66 2afpA1 MET 104 HB2 -0.72 0.07 0.23 -0.04 2.15 1.69 2afpA1 MET 104 HB3 -1.67 0.05 0.10 -0.04 2.03 0.47 2afpA1 MET 104 HG2 -0.78 -0.07 0.04 -0.04 2.63 1.78 2afpA1 MET 104 HG3 -0.59 -0.02 -0.22 -0.04 2.56 1.68 2afpA1 MET 104 HE3 -0.49 -0.01 0.01 -0.04 2.10 1.58 2afpA1 THR 105 H -0.06 0.27 -0.06 -0.55 8.28 7.88 2afpA1 THR 105 HA -0.26 -0.02 0.27 -0.75 4.39 3.62 2afpA1 THR 105 HB -0.06 -0.19 -0.01 -0.04 4.32 4.02 2afpA1 THR 105 HG23 -0.12 0.02 -0.00 -0.04 1.22 1.08 2afpA1 ALA 106 H -0.15 0.14 0.02 -0.55 8.40 7.86 2afpA1 ALA 106 HA -0.00 0.17 0.86 -0.75 4.34 4.61 2afpA1 ALA 106 HB3 -0.10 0.08 0.17 -0.04 1.41 1.52 2afpA1 ALA 107 H -0.04 0.05 -0.06 -0.55 8.40 7.81 2afpA1 ALA 107 HA -0.03 0.32 0.83 -0.75 4.34 4.70 2afpA1 ALA 107 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.37 2afpA1 ALA 108 H -0.05 0.01 -0.08 -0.55 8.40 7.73 2afpA1 ALA 108 HA -0.04 0.06 0.30 -0.75 4.34 3.90 2afpA1 ALA 108 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2afpA1 ASP 109 H -0.04 0.06 -0.69 -0.55 8.40 7.18 2afpA1 ASP 109 HA -0.05 0.26 0.79 -0.75 4.63 4.88 2afpA1 ASP 109 HB2 -0.02 0.01 -0.06 -0.04 2.71 2.60 2afpA1 ASP 109 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 2afpA1 GLN 110 H -0.05 -0.24 -0.10 -0.55 8.47 7.53 2afpA1 GLN 110 HA -0.03 0.16 0.41 -0.75 4.36 4.15 2afpA1 GLN 110 HB2 -0.04 -0.28 0.09 -0.04 2.15 1.88 2afpA1 GLN 110 HB3 -0.02 0.13 -0.16 -0.04 2.02 1.94 2afpA1 GLN 110 HG2 -0.03 0.08 -0.01 -0.04 2.40 2.40 2afpA1 GLN 110 HG3 -0.02 0.09 0.05 -0.04 2.39 2.46 2afpA1 GLN 110 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2afpA1 GLN 110 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 2afpA1 CYS 111 H -0.14 -0.21 -0.33 -0.55 8.50 7.28 2afpA1 CYS 111 HA -0.63 -0.04 0.17 -0.75 4.58 3.32 2afpA1 CYS 111 HB2 -0.15 0.04 -0.52 -0.04 2.97 2.30 2afpA1 CYS 111 HB3 -0.11 0.28 0.01 -0.04 2.97 3.11 2afpA1 TRP 112 H -0.58 0.02 0.08 -0.55 7.97 6.94 2afpA1 TRP 112 HA -0.20 -0.07 0.52 -0.75 4.62 4.11 2afpA1 TRP 112 HB2 -0.13 0.03 0.05 -0.04 3.23 3.15 2afpA1 TRP 112 HB3 -0.18 0.02 0.07 -0.04 3.23 3.10 2afpA1 TRP 112 HD1 -0.07 0.04 0.02 -0.04 7.22 7.17 2afpA1 TRP 112 HE1 -0.03 0.01 0.04 -0.04 10.20 10.18 2afpA1 TRP 112 HE3 -0.31 -0.00 -0.58 -0.04 7.59 6.66 2afpA1 TRP 112 HZ2 -1.08 -0.03 -0.02 -0.04 7.44 6.27 2afpA1 TRP 112 HZ3 -0.39 0.24 -0.09 -0.04 7.13 6.84 2afpA1 TRP 112 HH2 -0.66 0.00 -0.04 -0.04 7.19 6.46 2afpA1 ASP 113 H 0.05 0.49 0.38 -0.55 8.40 8.77 2afpA1 ASP 113 HA 0.00 -0.05 0.54 -0.75 4.63 4.36 2afpA1 ASP 113 HB2 0.01 -0.04 -0.19 -0.04 2.71 2.45 2afpA1 ASP 113 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 2afpA1 ASP 114 H -0.06 0.09 0.13 -0.55 8.40 8.01 2afpA1 ASP 114 HA -0.02 -0.26 0.43 -0.75 4.63 4.02 2afpA1 ASP 114 HB2 0.03 0.08 -0.05 -0.04 2.71 2.74 2afpA1 ASP 114 HB3 0.12 0.03 -0.09 -0.04 2.70 2.72 2afpA1 LEU 115 H 0.22 0.31 0.08 -0.55 8.37 8.44 2afpA1 LEU 115 HA 0.14 0.22 0.74 -0.75 4.35 4.70 2afpA1 LEU 115 HB2 0.25 0.02 -0.15 -0.04 1.64 1.71 2afpA1 LEU 115 HB3 0.52 -0.27 -0.03 -0.04 1.64 1.81 2afpA1 LEU 115 HG 0.16 0.02 0.09 -0.04 1.64 1.87 2afpA1 LEU 115 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 2afpA1 LEU 115 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.83 2afpA1 PRO 116 HA 0.09 0.01 0.69 -0.51 4.44 4.72 2afpA1 PRO 116 HB2 0.06 -0.02 0.15 -0.04 2.28 2.43 2afpA1 PRO 116 HB3 0.07 0.30 0.25 -0.04 2.02 2.59 2afpA1 PRO 116 HG2 0.11 0.06 0.07 -0.04 2.03 2.23 2afpA1 PRO 116 HG3 0.08 0.06 0.11 -0.04 2.03 2.25 2afpA1 PRO 116 HD2 0.22 0.08 0.14 -0.04 3.68 4.08 2afpA1 PRO 116 HD3 0.13 0.19 0.21 -0.04 3.65 4.14 2afpA1 CYS 117 H 0.30 0.12 -0.38 -0.55 8.50 7.99 2afpA1 CYS 117 HA -0.23 0.01 0.31 -0.75 4.58 3.92 2afpA1 CYS 117 HB2 -0.12 0.16 0.11 -0.04 2.97 3.08 2afpA1 CYS 117 HB3 -0.12 0.02 0.18 -0.04 2.97 3.01 2afpA1 PRO 118 HA 0.05 -0.03 0.53 -0.51 4.44 4.48 2afpA1 PRO 118 HB2 0.05 0.04 0.08 -0.04 2.28 2.40 2afpA1 PRO 118 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 2afpA1 PRO 118 HG2 0.06 0.05 0.09 -0.04 2.03 2.18 2afpA1 PRO 118 HG3 0.02 0.08 0.03 -0.04 2.03 2.13 2afpA1 PRO 118 HD2 0.10 -0.03 -0.32 -0.04 3.68 3.40 2afpA1 PRO 118 HD3 0.02 0.41 -0.34 -0.04 3.65 3.70 2afpA1 ALA 119 H 0.20 0.12 0.07 -0.55 8.40 8.24 2afpA1 ALA 119 HA -0.01 0.10 0.38 -0.75 4.34 4.06 2afpA1 ALA 119 HB3 0.27 0.04 -0.10 -0.04 1.41 1.59 2afpA1 SER 120 H -0.02 0.17 0.06 -0.55 8.46 8.13 2afpA1 SER 120 HA 0.11 -0.21 0.35 -0.75 4.49 4.00 2afpA1 SER 120 HB2 0.00 -0.00 0.14 -0.04 3.95 4.04 2afpA1 SER 120 HB3 -0.02 0.06 0.11 -0.04 3.93 4.03 2afpA1 HIS 121 H 0.36 0.07 0.19 -0.55 8.41 8.48 2afpA1 HIS 121 HA 0.04 0.14 0.96 -0.75 4.63 5.02 2afpA1 HIS 121 HB2 -0.05 -0.02 0.07 -0.04 3.26 3.22 2afpA1 HIS 121 HB3 -0.15 0.17 0.16 -0.04 3.20 3.34 2afpA1 HIS 121 HD2 -0.29 -0.02 -0.03 -0.04 6.97 6.59 2afpA1 HIS 121 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2afpA1 LYS 122 H 0.10 0.11 0.21 -0.55 8.42 8.29 2afpA1 LYS 122 HA 0.02 0.09 0.16 -0.75 4.32 3.83 2afpA1 LYS 122 HB2 -0.17 -0.05 -0.13 -0.04 1.87 1.48 2afpA1 LYS 122 HB3 -0.00 0.33 0.06 -0.04 1.79 2.14 2afpA1 LYS 122 HG2 -0.02 -0.14 -0.51 -0.04 1.46 0.74 2afpA1 LYS 122 HG3 -0.08 0.12 -0.33 -0.04 1.46 1.13 2afpA1 LYS 122 HD2 0.02 0.12 -0.19 -0.04 1.69 1.60 2afpA1 LYS 122 HD3 0.01 -0.24 -0.39 -0.04 1.68 1.02 2afpA1 LYS 122 HE2 -0.12 -0.05 -0.42 -0.04 2.99 2.36 2afpA1 LYS 122 HE3 -0.28 0.02 -0.23 -0.04 2.99 2.47 2afpA1 SER 123 H -0.12 0.08 0.06 -0.55 8.46 7.94 2afpA1 SER 123 HA 0.00 0.15 0.95 -0.75 4.49 4.84 2afpA1 SER 123 HB2 -0.04 -0.04 -0.14 -0.04 3.95 3.68 2afpA1 SER 123 HB3 -0.00 0.10 0.00 -0.04 3.93 3.99 2afpA1 VAL 124 H -0.05 0.18 0.05 -0.55 8.24 7.87 2afpA1 VAL 124 HA -0.16 0.23 0.93 -0.75 4.13 4.38 2afpA1 VAL 124 HB -0.01 -0.03 0.08 -0.04 2.12 2.11 2afpA1 VAL 124 HG13 0.12 -0.00 -0.09 -0.04 0.97 0.96 2afpA1 VAL 124 HG23 -0.21 0.02 -0.30 -0.04 0.95 0.42 2afpA1 CYS 125 H 0.08 0.32 -0.03 -0.55 8.50 8.32 2afpA1 CYS 125 HA -0.00 0.12 1.15 -0.75 4.58 5.10 2afpA1 CYS 125 HB2 0.12 -0.05 -0.09 -0.04 2.97 2.91 2afpA1 CYS 125 HB3 0.16 0.10 -0.08 -0.04 2.97 3.11 2afpA1 ALA 126 H -0.12 0.45 0.32 -0.55 8.40 8.52 2afpA1 ALA 126 HA 0.07 0.07 1.08 -0.75 4.34 4.80 2afpA1 ALA 126 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 2afpA1 MET 127 H -0.17 0.55 0.48 -0.55 8.47 8.79 2afpA1 MET 127 HA -0.32 -0.01 0.49 -0.75 4.52 3.92 2afpA1 MET 127 HB2 -0.62 0.02 0.21 -0.04 2.15 1.72 2afpA1 MET 127 HB3 -0.63 0.21 0.06 -0.04 2.03 1.63 2afpA1 MET 127 HG2 -1.21 -0.07 -0.47 -0.04 2.63 0.84 2afpA1 MET 127 HG3 -0.51 0.04 -0.23 -0.04 2.56 1.81 2afpA1 MET 127 HE3 -0.40 -0.01 -0.24 -0.04 2.10 1.40 2afpA1 THR 128 H -0.28 0.29 0.22 -0.55 8.28 7.97 2afpA1 THR 128 HA -0.29 0.13 0.71 -0.75 4.39 4.18 2afpA1 THR 128 HB -0.24 -0.01 -0.04 -0.04 4.32 3.98 2afpA1 THR 128 HG23 -0.45 -0.07 0.12 -0.04 1.22 0.78 2afpA1 PHE 129 H -0.84 0.19 0.05 -0.55 8.34 7.18 2afpA1 PHE 129 HA -0.11 0.22 0.61 -0.75 4.62 4.59 2afpA1 PHE 129 HB2 -0.08 0.03 0.05 -0.04 3.15 3.12 2afpA1 PHE 129 HB3 -0.14 0.06 -0.17 -0.04 3.06 2.77 2afpA1 PHE 129 HD2 -0.09 -0.06 -0.14 -0.04 7.28 6.95 2afpA1 PHE 129 HE2 -0.05 0.12 -0.02 -0.04 7.38 7.39 2afpA1 PHE 129 HZ -0.04 0.04 0.01 -0.04 7.32 7.29