============================================================================= 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 -10.397 3.085 -1.650 -99.200 -91.000 TRP6 11 1.020 -8.131 2.314 -1.711 -99.200 -91.000 TYR 20 0.840 -8.473 1.018 -5.602 -99.200 -91.000 TYR 21 0.840 -1.882 -4.436 -9.608 -99.200 -91.000 TRP 28 1.040 8.307 5.067 -1.294 -99.200 -91.000 TRP6 28 1.020 7.117 6.456 0.254 -99.200 -91.000 HIS 41 0.900 -0.405 7.292 4.706 -99.200 -91.000 HIS 46 0.900 0.507 -9.130 10.529 -99.200 -91.000 HIS 51 0.900 5.994 -10.974 -0.921 -99.200 -91.000 PHE 53 1.000 -4.680 -10.189 -4.775 -99.200 -91.000 TRP 63 1.040 8.355 2.096 -5.183 -99.200 -91.000 TRP6 63 1.020 10.681 1.790 -4.689 -99.200 -91.000 TRP 75 1.040 18.422 3.640 7.091 -99.200 -91.000 TRP6 75 1.020 17.255 3.166 5.050 -99.200 -91.000 TRP 77 1.040 9.632 0.932 8.881 -99.200 -91.000 TRP6 77 1.020 9.160 -0.271 6.865 -99.200 -91.000 PHE 85 1.000 5.166 -9.857 5.200 -99.200 -91.000 TRP 88 1.040 16.451 -7.473 4.712 -99.200 -91.000 TRP6 88 1.020 18.619 -6.692 4.057 -99.200 -91.000 TRP 112 1.040 11.918 -11.185 -0.850 -99.200 -91.000 TRP6 112 1.020 11.764 -11.189 -3.242 -99.200 -91.000 HIS 121 0.900 9.956 -1.661 -10.937 -99.200 -91.000 PHE 129 1.000 -13.150 -1.378 8.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afpA5 GLN 1 HA 0.00 -0.02 0.11 -0.75 4.36 3.71 2afpA5 GLN 1 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 2afpA5 GLN 1 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 2afpA5 GLN 1 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.24 2afpA5 GLN 1 HG3 0.00 0.02 -0.32 -0.04 2.39 2.05 2afpA5 GLN 1 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2afpA5 GLN 1 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2afpA5 ARG 2 H 0.00 0.16 0.04 -0.55 8.46 8.11 2afpA5 ARG 2 HA 0.01 -0.05 0.36 -0.75 4.34 3.90 2afpA5 ARG 2 HB2 0.01 -0.06 -0.14 -0.04 1.90 1.67 2afpA5 ARG 2 HB3 0.01 0.20 0.23 -0.04 1.80 2.20 2afpA5 ARG 2 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 2afpA5 ARG 2 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.61 2afpA5 ARG 2 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2afpA5 ARG 2 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 2afpA5 ALA 3 H 0.00 0.08 -0.01 -0.55 8.40 7.92 2afpA5 ALA 3 HA 0.02 0.10 0.46 -0.75 4.34 4.16 2afpA5 ALA 3 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26 2afpA5 GLY 4 H -0.01 0.21 0.13 -0.55 8.43 8.21 2afpA5 GLY 4 HA2 -0.03 0.08 0.42 -0.51 4.01 3.97 2afpA5 GLY 4 HA3 -0.06 0.11 0.34 -0.51 4.01 3.90 2afpA5 PRO 5 HA -0.02 0.11 0.52 -0.51 4.44 4.54 2afpA5 PRO 5 HB2 -0.06 -0.24 0.14 -0.04 2.28 2.08 2afpA5 PRO 5 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 2afpA5 PRO 5 HG2 -0.26 -0.01 0.02 -0.04 2.03 1.73 2afpA5 PRO 5 HG3 -0.13 0.21 0.10 -0.04 2.03 2.17 2afpA5 PRO 5 HD2 -0.16 0.13 0.20 -0.04 3.68 3.80 2afpA5 PRO 5 HD3 -0.11 0.14 0.23 -0.04 3.65 3.88 2afpA5 ASN 6 H -0.02 0.11 0.16 -0.55 8.53 8.23 2afpA5 ASN 6 HA 0.03 0.09 0.60 -0.75 4.76 4.72 2afpA5 ASN 6 HB2 -0.02 0.03 0.09 -0.04 2.88 2.93 2afpA5 ASN 6 HB3 -0.04 -0.02 -0.00 -0.04 2.79 2.68 2afpA5 ASN 6 HD21 -0.02 0.02 0.00 -0.04 7.03 7.00 2afpA5 ASN 6 HD22 -0.05 -0.00 -0.00 -0.04 7.74 7.64 2afpA5 CYS 7 H -0.04 -0.02 -0.04 -0.55 8.50 7.85 2afpA5 CYS 7 HA -0.02 -0.01 0.18 -0.75 4.58 3.98 2afpA5 CYS 7 HB2 -0.07 0.04 -0.59 -0.04 2.97 2.31 2afpA5 CYS 7 HB3 0.06 0.10 0.08 -0.04 2.97 3.18 2afpA5 PRO 8 HA -0.11 0.20 0.48 -0.51 4.44 4.50 2afpA5 PRO 8 HB2 -0.02 0.08 0.04 -0.04 2.28 2.35 2afpA5 PRO 8 HB3 -0.06 0.06 0.01 -0.04 2.02 1.99 2afpA5 PRO 8 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2afpA5 PRO 8 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 2afpA5 PRO 8 HD2 0.05 0.07 0.11 -0.04 3.68 3.87 2afpA5 PRO 8 HD3 -0.01 -0.06 0.06 -0.04 3.65 3.59 2afpA5 ALA 9 H 0.04 0.10 0.06 -0.55 8.40 8.05 2afpA5 ALA 9 HA 0.07 0.25 0.69 -0.75 4.34 4.59 2afpA5 ALA 9 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2afpA5 GLY 10 H 0.14 0.05 -0.09 -0.55 8.43 7.99 2afpA5 GLY 10 HA2 0.10 0.28 0.88 -0.51 4.01 4.76 2afpA5 GLY 10 HA3 0.14 -0.02 0.35 -0.51 4.01 3.98 2afpA5 TRP 11 H 0.26 0.14 -0.26 -0.55 7.97 7.57 2afpA5 TRP 11 HA 0.21 0.21 0.57 -0.75 4.62 4.86 2afpA5 TRP 11 HB2 0.05 -0.13 -0.26 -0.04 3.23 2.85 2afpA5 TRP 11 HB3 0.13 -0.10 0.03 -0.04 3.23 3.25 2afpA5 TRP 11 HD1 -0.05 0.05 -0.12 -0.04 7.22 7.05 2afpA5 TRP 11 HE1 -0.18 0.08 0.05 -0.04 10.20 10.10 2afpA5 TRP 11 HE3 0.23 -0.11 -0.19 -0.04 7.59 7.48 2afpA5 TRP 11 HZ2 -0.27 0.12 -0.09 -0.04 7.44 7.16 2afpA5 TRP 11 HZ3 0.15 -0.10 -0.54 -0.04 7.13 6.60 2afpA5 TRP 11 HH2 -0.12 -0.06 -0.29 -0.04 7.19 6.67 2afpA5 GLN 12 H 0.87 0.13 0.01 -0.55 8.47 8.93 2afpA5 GLN 12 HA 0.16 0.23 0.84 -0.75 4.36 4.83 2afpA5 GLN 12 HB2 -0.24 -0.01 -0.09 -0.04 2.15 1.77 2afpA5 GLN 12 HB3 0.02 0.26 0.37 -0.04 2.02 2.63 2afpA5 GLN 12 HG2 0.04 -0.08 -0.05 -0.04 2.40 2.27 2afpA5 GLN 12 HG3 -0.04 0.03 0.01 -0.04 2.39 2.35 2afpA5 GLN 12 HE21 0.00 -0.01 -0.13 -0.04 6.97 6.79 2afpA5 GLN 12 HE22 0.05 0.05 -0.05 -0.04 7.69 7.70 2afpA5 PRO 13 HA 0.16 -0.12 0.50 -0.51 4.44 4.48 2afpA5 PRO 13 HB2 0.11 -0.01 -0.00 -0.04 2.28 2.34 2afpA5 PRO 13 HB3 0.17 0.21 0.20 -0.04 2.02 2.56 2afpA5 PRO 13 HG2 0.10 0.07 0.06 -0.04 2.03 2.23 2afpA5 PRO 13 HG3 0.15 0.10 -0.02 -0.04 2.03 2.22 2afpA5 PRO 13 HD2 0.14 0.19 -0.07 -0.04 3.68 3.90 2afpA5 PRO 13 HD3 0.29 -0.07 -0.47 -0.04 3.65 3.37 2afpA5 LEU 14 H 0.04 0.21 0.12 -0.55 8.37 8.19 2afpA5 LEU 14 HA -0.00 0.13 0.35 -0.75 4.35 4.07 2afpA5 LEU 14 HB2 -0.17 -0.11 0.11 -0.04 1.64 1.43 2afpA5 LEU 14 HB3 -0.16 0.02 -0.07 -0.04 1.64 1.40 2afpA5 LEU 14 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 2afpA5 LEU 14 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.90 2afpA5 LEU 14 HD23 -0.35 -0.00 -0.04 -0.04 0.89 0.46 2afpA5 GLY 15 H -0.03 -0.04 -0.10 -0.55 8.43 7.71 2afpA5 GLY 15 HA2 0.01 0.15 0.23 -0.51 4.01 3.89 2afpA5 GLY 15 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 2afpA5 ASP 16 H 0.02 0.11 -0.22 -0.55 8.40 7.75 2afpA5 ASP 16 HA -0.01 0.16 0.59 -0.75 4.63 4.61 2afpA5 ASP 16 HB2 -0.04 -0.08 -0.12 -0.04 2.71 2.44 2afpA5 ASP 16 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 2afpA5 ARG 17 H 0.03 0.18 -0.05 -0.55 8.46 8.06 2afpA5 ARG 17 HA 0.07 0.00 0.40 -0.75 4.34 4.05 2afpA5 ARG 17 HB2 -0.07 0.25 0.15 -0.04 1.90 2.19 2afpA5 ARG 17 HB3 -0.15 0.05 0.35 -0.04 1.80 2.01 2afpA5 ARG 17 HG2 -0.15 -0.06 -0.10 -0.04 1.67 1.32 2afpA5 ARG 17 HG3 -0.19 0.04 -0.05 -0.04 1.67 1.43 2afpA5 ARG 17 HD2 -0.76 -0.23 0.12 -0.04 3.22 2.31 2afpA5 ARG 17 HD3 -0.65 0.06 0.07 -0.04 3.22 2.66 2afpA5 CYS 18 H 0.01 0.54 0.54 -0.55 8.50 9.03 2afpA5 CYS 18 HA 0.17 -0.03 0.47 -0.75 4.58 4.44 2afpA5 CYS 18 HB2 -0.12 -0.01 -0.51 -0.04 2.97 2.29 2afpA5 CYS 18 HB3 -0.18 -0.03 -0.16 -0.04 2.97 2.57 2afpA5 ILE 19 H 0.41 0.29 -0.02 -0.55 8.25 8.38 2afpA5 ILE 19 HA 0.41 0.10 0.83 -0.75 4.18 4.77 2afpA5 ILE 19 HB 0.13 0.02 -0.00 -0.04 1.89 2.00 2afpA5 ILE 19 HD13 0.09 -0.05 0.02 -0.04 0.88 0.90 2afpA5 ILE 19 HG12 0.24 0.26 0.12 -0.04 1.49 2.07 2afpA5 ILE 19 HG13 0.23 0.16 0.27 -0.04 1.21 1.83 2afpA5 ILE 19 HG23 0.09 -0.04 0.01 -0.04 0.93 0.96 2afpA5 TYR 20 H 0.47 0.79 0.40 -0.55 8.29 9.40 2afpA5 TYR 20 HA 0.07 0.20 0.87 -0.75 4.56 4.94 2afpA5 TYR 20 HB2 0.09 -0.01 -0.10 -0.04 3.06 2.99 2afpA5 TYR 20 HB3 -0.07 -0.03 0.08 -0.04 2.98 2.93 2afpA5 TYR 20 HD2 -0.26 0.08 -0.06 -0.04 7.15 6.87 2afpA5 TYR 20 HE2 -0.43 -0.10 -0.10 -0.04 6.85 6.18 2afpA5 TYR 21 H 0.04 0.29 0.22 -0.55 8.29 8.28 2afpA5 TYR 21 HA 0.06 0.08 0.64 -0.75 4.56 4.58 2afpA5 TYR 21 HB2 0.04 0.12 -0.06 -0.04 3.06 3.12 2afpA5 TYR 21 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.76 2afpA5 TYR 21 HD2 -0.03 -0.06 0.01 -0.04 7.15 7.03 2afpA5 TYR 21 HE2 -0.06 -0.08 -0.05 -0.04 6.85 6.63 2afpA5 GLU 22 H -0.95 0.31 0.28 -0.55 8.60 7.69 2afpA5 GLU 22 HA -0.32 0.18 0.83 -0.75 4.29 4.22 2afpA5 GLU 22 HB2 -0.12 0.01 -0.12 -0.04 2.09 1.82 2afpA5 GLU 22 HB3 -0.18 -0.11 0.05 -0.04 1.99 1.71 2afpA5 GLU 22 HG2 -0.07 0.09 0.02 -0.04 2.34 2.35 2afpA5 GLU 22 HG3 -0.12 -0.13 0.21 -0.04 2.34 2.25 2afpA5 THR 23 H -0.19 0.01 0.19 -0.55 8.28 7.73 2afpA5 THR 23 HA -0.18 0.23 0.86 -0.75 4.39 4.54 2afpA5 THR 23 HB -0.04 0.02 -0.01 -0.04 4.32 4.26 2afpA5 THR 23 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.04 2afpA5 THR 24 H -0.07 -0.04 0.17 -0.55 8.28 7.79 2afpA5 THR 24 HA -0.01 0.04 0.42 -0.75 4.39 4.08 2afpA5 THR 24 HB -0.01 0.03 -0.04 -0.04 4.32 4.26 2afpA5 THR 24 HG23 -0.01 0.02 0.03 -0.04 1.22 1.23 2afpA5 ALA 25 H 0.01 0.07 0.15 -0.55 8.40 8.08 2afpA5 ALA 25 HA 0.05 0.03 -0.01 -0.75 4.34 3.66 2afpA5 ALA 25 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2afpA5 MET 26 H 0.12 0.86 -0.11 -0.55 8.47 8.79 2afpA5 MET 26 HA 0.07 -0.07 0.54 -0.75 4.52 4.31 2afpA5 MET 26 HB2 0.05 -0.18 -0.28 -0.04 2.15 1.70 2afpA5 MET 26 HB3 0.03 0.11 -0.19 -0.04 2.03 1.95 2afpA5 MET 26 HG2 0.04 0.30 -0.13 -0.04 2.63 2.80 2afpA5 MET 26 HG3 0.07 -0.10 -0.09 -0.04 2.56 2.41 2afpA5 MET 26 HE3 -0.00 0.02 -0.24 -0.04 2.10 1.84 2afpA5 THR 27 H 0.11 0.10 0.14 -0.55 8.28 8.08 2afpA5 THR 27 HA 0.56 0.23 0.58 -0.75 4.39 5.02 2afpA5 THR 27 HB 0.09 0.01 0.21 -0.04 4.32 4.59 2afpA5 THR 27 HG23 -0.27 -0.03 0.00 -0.04 1.22 0.88 2afpA5 TRP 28 H -1.24 0.19 0.19 -0.55 7.97 6.56 2afpA5 TRP 28 HA -0.18 0.09 0.42 -0.75 4.62 4.20 2afpA5 TRP 28 HB2 -1.19 -0.01 0.22 -0.04 3.23 2.20 2afpA5 TRP 28 HB3 -0.40 0.04 0.07 -0.04 3.23 2.89 2afpA5 TRP 28 HD1 -0.60 -0.09 0.12 -0.04 7.22 6.60 2afpA5 TRP 28 HE1 0.21 0.03 0.16 -0.04 10.20 10.56 2afpA5 TRP 28 HE3 -0.07 -0.04 -0.19 -0.04 7.59 7.25 2afpA5 TRP 28 HZ2 0.15 -0.18 -0.21 -0.04 7.44 7.16 2afpA5 TRP 28 HZ3 0.04 0.02 0.03 -0.04 7.13 7.18 2afpA5 TRP 28 HH2 0.09 0.03 0.06 -0.04 7.19 7.34 2afpA5 ALA 29 H 0.04 0.03 -0.29 -0.55 8.40 7.64 2afpA5 ALA 29 HA 0.17 0.12 0.44 -0.75 4.34 4.31 2afpA5 ALA 29 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 2afpA5 LEU 30 H 0.04 0.05 0.02 -0.55 8.37 7.92 2afpA5 LEU 30 HA 0.03 0.07 0.40 -0.75 4.35 4.09 2afpA5 LEU 30 HB2 0.05 -0.14 0.11 -0.04 1.64 1.61 2afpA5 LEU 30 HB3 0.03 0.08 0.00 -0.04 1.64 1.72 2afpA5 LEU 30 HG 0.02 -0.08 0.06 -0.04 1.64 1.61 2afpA5 LEU 30 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 2afpA5 LEU 30 HD23 0.02 0.02 0.03 -0.04 0.89 0.91 2afpA5 ALA 31 H 0.05 0.84 -0.51 -0.55 8.40 8.23 2afpA5 ALA 31 HA 0.03 0.06 0.31 -0.75 4.34 3.98 2afpA5 ALA 31 HB3 0.04 0.05 -0.15 -0.04 1.41 1.31 2afpA5 GLU 32 H -0.04 0.71 -0.02 -0.55 8.60 8.71 2afpA5 GLU 32 HA -0.09 -0.07 0.32 -0.75 4.29 3.70 2afpA5 GLU 32 HB2 -0.15 0.02 0.22 -0.04 2.09 2.14 2afpA5 GLU 32 HB3 0.15 0.07 0.13 -0.04 1.99 2.31 2afpA5 GLU 32 HG2 0.07 -0.04 0.10 -0.04 2.34 2.43 2afpA5 GLU 32 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.34 2afpA5 THR 33 H 0.04 0.34 -0.73 -0.55 8.28 7.38 2afpA5 THR 33 HA 0.03 0.02 0.38 -0.75 4.39 4.07 2afpA5 THR 33 HB 0.02 0.15 0.19 -0.04 4.32 4.64 2afpA5 THR 33 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 2afpA5 ASN 34 H 0.01 0.42 0.02 -0.55 8.53 8.45 2afpA5 ASN 34 HA 0.00 0.03 0.37 -0.75 4.76 4.41 2afpA5 ASN 34 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.80 2afpA5 ASN 34 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 2afpA5 ASN 34 HD21 0.01 -0.02 -0.46 -0.04 7.03 6.52 2afpA5 ASN 34 HD22 0.02 -0.11 -0.09 -0.04 7.74 7.51 2afpA5 CYS 35 H 0.01 0.64 -0.39 -0.55 8.50 8.21 2afpA5 CYS 35 HA 0.06 0.01 0.23 -0.75 4.58 4.12 2afpA5 CYS 35 HB2 -0.00 0.11 -0.24 -0.04 2.97 2.80 2afpA5 CYS 35 HB3 -0.03 -0.03 -0.09 -0.04 2.97 2.79 2afpA5 MET 36 H -0.02 0.77 -0.02 -0.55 8.47 8.65 2afpA5 MET 36 HA -0.17 0.11 0.33 -0.75 4.52 4.03 2afpA5 MET 36 HB2 -0.03 -0.01 0.21 -0.04 2.15 2.29 2afpA5 MET 36 HB3 -0.01 0.04 0.10 -0.04 2.03 2.12 2afpA5 MET 36 HG2 -0.07 -0.07 0.07 -0.04 2.63 2.52 2afpA5 MET 36 HG3 -0.21 0.10 0.19 -0.04 2.56 2.60 2afpA5 MET 36 HE3 0.19 -0.01 0.06 -0.04 2.10 2.30 2afpA5 LYS 37 H -0.00 0.41 -0.58 -0.55 8.42 7.69 2afpA5 LYS 37 HA 0.00 -0.03 0.38 -0.75 4.32 3.92 2afpA5 LYS 37 HB2 0.01 0.13 0.12 -0.04 1.87 2.08 2afpA5 LYS 37 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 2afpA5 LYS 37 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2afpA5 LYS 37 HG3 0.01 0.00 0.02 -0.04 1.46 1.46 2afpA5 LYS 37 HD2 0.01 -0.08 -0.10 -0.04 1.69 1.48 2afpA5 LYS 37 HD3 0.01 0.04 -0.40 -0.04 1.68 1.29 2afpA5 LYS 37 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 2afpA5 LYS 37 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2afpA5 LEU 38 H 0.04 0.51 -0.58 -0.55 8.37 7.80 2afpA5 LEU 38 HA 0.11 0.08 0.69 -0.75 4.35 4.47 2afpA5 LEU 38 HB2 0.30 0.13 0.03 -0.04 1.64 2.06 2afpA5 LEU 38 HB3 0.60 -0.09 0.14 -0.04 1.64 2.25 2afpA5 LEU 38 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 2afpA5 LEU 38 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.50 2afpA5 LEU 38 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2afpA5 GLY 39 H -0.01 0.40 -0.61 -0.55 8.43 7.66 2afpA5 GLY 39 HA2 -0.08 0.02 0.42 -0.51 4.01 3.85 2afpA5 GLY 39 HA3 -0.07 -0.07 0.40 -0.51 4.01 3.76 2afpA5 GLY 40 H -0.27 0.25 0.19 -0.55 8.43 8.06 2afpA5 GLY 40 HA2 -0.16 -0.01 0.31 -0.51 4.01 3.65 2afpA5 GLY 40 HA3 -0.18 0.15 0.51 -0.51 4.01 3.98 2afpA5 HIS 41 H -0.01 0.36 0.18 -0.55 8.41 8.40 2afpA5 HIS 41 HA -0.02 0.09 0.58 -0.75 4.63 4.53 2afpA5 HIS 41 HB2 0.01 0.07 0.00 -0.04 3.26 3.30 2afpA5 HIS 41 HB3 0.01 -0.16 0.20 -0.04 3.20 3.20 2afpA5 HIS 41 HD2 0.07 -0.07 0.11 -0.04 6.97 7.04 2afpA5 HIS 41 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 2afpA5 LEU 42 H 0.00 0.05 0.18 -0.55 8.37 8.05 2afpA5 LEU 42 HA -0.04 0.13 0.52 -0.75 4.35 4.21 2afpA5 LEU 42 HB2 -0.10 -0.11 0.21 -0.04 1.64 1.60 2afpA5 LEU 42 HB3 -0.06 0.21 0.31 -0.04 1.64 2.05 2afpA5 LEU 42 HG -0.55 -0.09 0.15 -0.04 1.64 1.11 2afpA5 LEU 42 HD13 -1.71 -0.07 0.08 -0.04 0.93 -0.81 2afpA5 LEU 42 HD23 -0.20 -0.00 0.14 -0.04 0.89 0.79 2afpA5 ALA 43 H 0.04 0.26 0.20 -0.55 8.40 8.35 2afpA5 ALA 43 HA 0.07 0.01 0.24 -0.75 4.34 3.91 2afpA5 ALA 43 HB3 0.06 0.01 -0.08 -0.04 1.41 1.36 2afpA5 SER 44 H 0.03 -0.03 0.06 -0.55 8.46 7.97 2afpA5 SER 44 HA -0.01 0.08 0.41 -0.75 4.49 4.21 2afpA5 SER 44 HB2 0.01 -0.09 -0.13 -0.04 3.95 3.70 2afpA5 SER 44 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.88 2afpA5 ILE 45 H 0.03 0.02 0.12 -0.55 8.25 7.86 2afpA5 ILE 45 HA 0.07 0.02 0.32 -0.75 4.18 3.83 2afpA5 ILE 45 HB 0.09 -0.20 0.12 -0.04 1.89 1.87 2afpA5 ILE 45 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.48 2afpA5 ILE 45 HG12 -0.14 -0.05 -0.70 -0.04 1.49 0.56 2afpA5 ILE 45 HG13 -0.07 0.21 -0.21 -0.04 1.21 1.09 2afpA5 ILE 45 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2afpA5 HIS 46 H 0.22 -0.05 0.15 -0.55 8.41 8.18 2afpA5 HIS 46 HA 0.21 0.23 0.74 -0.75 4.63 5.06 2afpA5 HIS 46 HB2 0.03 0.01 -0.22 -0.04 3.26 3.04 2afpA5 HIS 46 HB3 0.02 -0.10 0.07 -0.04 3.20 3.15 2afpA5 HIS 46 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.97 2afpA5 HIS 46 HE1 -0.06 -0.00 -0.02 -0.04 7.75 7.62 2afpA5 SER 47 H 0.20 0.00 0.19 -0.55 8.46 8.30 2afpA5 SER 47 HA 0.03 0.20 0.52 -0.75 4.49 4.49 2afpA5 SER 47 HB2 0.09 -0.09 0.09 -0.04 3.95 3.99 2afpA5 SER 47 HB3 0.06 -0.07 0.23 -0.04 3.93 4.10 2afpA5 GLN 48 H 0.05 0.17 0.22 -0.55 8.47 8.36 2afpA5 GLN 48 HA 0.33 0.26 0.73 -0.75 4.36 4.92 2afpA5 GLN 48 HB2 0.04 -0.01 0.16 -0.04 2.15 2.29 2afpA5 GLN 48 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 2afpA5 GLN 48 HG2 0.08 0.07 0.02 -0.04 2.40 2.53 2afpA5 GLN 48 HG3 -0.11 0.00 0.01 -0.04 2.39 2.26 2afpA5 GLN 48 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 2afpA5 GLN 48 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2afpA5 GLU 49 H 0.07 0.08 0.09 -0.55 8.60 8.29 2afpA5 GLU 49 HA 0.07 0.13 0.40 -0.75 4.29 4.13 2afpA5 GLU 49 HB2 0.04 0.10 0.03 -0.04 2.09 2.22 2afpA5 GLU 49 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 2afpA5 GLU 49 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 2afpA5 GLU 49 HG3 0.06 -0.31 0.04 -0.04 2.34 2.09 2afpA5 GLU 50 H 0.10 0.03 -0.60 -0.55 8.60 7.58 2afpA5 GLU 50 HA 0.05 0.12 0.36 -0.75 4.29 4.06 2afpA5 GLU 50 HB2 0.11 0.04 -0.03 -0.04 2.09 2.16 2afpA5 GLU 50 HB3 0.06 0.07 -0.10 -0.04 1.99 1.99 2afpA5 GLU 50 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 2afpA5 GLU 50 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 2afpA5 HIS 51 H 0.18 0.23 -0.43 -0.55 8.41 7.84 2afpA5 HIS 51 HA -0.11 0.05 0.38 -0.75 4.63 4.20 2afpA5 HIS 51 HB2 0.00 -0.01 0.20 -0.04 3.26 3.42 2afpA5 HIS 51 HB3 -0.07 0.03 0.08 -0.04 3.20 3.20 2afpA5 HIS 51 HD2 -0.31 -0.04 -0.00 -0.04 6.97 6.57 2afpA5 HIS 51 HE1 -1.26 -0.01 0.04 -0.04 7.75 6.48 2afpA5 SER 52 H 0.09 0.31 -0.20 -0.55 8.46 8.11 2afpA5 SER 52 HA -0.07 0.02 0.37 -0.75 4.49 4.07 2afpA5 SER 52 HB2 0.06 0.17 0.09 -0.04 3.95 4.23 2afpA5 SER 52 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 2afpA5 PHE 53 H 0.16 0.32 -0.42 -0.55 8.34 7.85 2afpA5 PHE 53 HA -0.09 0.03 0.35 -0.75 4.62 4.16 2afpA5 PHE 53 HB2 -0.04 -0.05 0.13 -0.04 3.15 3.15 2afpA5 PHE 53 HB3 -0.06 0.10 0.02 -0.04 3.06 3.07 2afpA5 PHE 53 HD2 -0.06 0.00 -0.05 -0.04 7.28 7.12 2afpA5 PHE 53 HE2 -0.07 0.02 -0.04 -0.04 7.38 7.25 2afpA5 PHE 53 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 2afpA5 ILE 54 H -0.05 0.39 -0.42 -0.55 8.25 7.63 2afpA5 ILE 54 HA -0.15 0.07 0.52 -0.75 4.18 3.86 2afpA5 ILE 54 HB -0.34 0.13 0.15 -0.04 1.89 1.80 2afpA5 ILE 54 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.65 2afpA5 ILE 54 HG12 0.00 -0.05 -0.04 -0.04 1.49 1.37 2afpA5 ILE 54 HG13 -0.01 0.21 0.09 -0.04 1.21 1.46 2afpA5 ILE 54 HG23 -0.13 -0.03 -0.12 -0.04 0.93 0.61 2afpA5 GLN 55 H -0.24 0.42 0.03 -0.55 8.47 8.13 2afpA5 GLN 55 HA -0.18 0.02 0.44 -0.75 4.36 3.89 2afpA5 GLN 55 HB2 -0.17 0.04 0.17 -0.04 2.15 2.15 2afpA5 GLN 55 HB3 -0.12 0.01 -0.00 -0.04 2.02 1.86 2afpA5 GLN 55 HG2 -0.17 -0.02 0.02 -0.04 2.40 2.19 2afpA5 GLN 55 HG3 -0.22 0.00 0.07 -0.04 2.39 2.21 2afpA5 GLN 55 HE21 -0.61 -0.12 -0.36 -0.04 6.97 5.83 2afpA5 GLN 55 HE22 -0.21 -0.06 -0.13 -0.04 7.69 7.25 2afpA5 THR 56 H -0.20 0.45 -0.34 -0.55 8.28 7.64 2afpA5 THR 56 HA -0.14 0.02 0.39 -0.75 4.39 3.90 2afpA5 THR 56 HB -0.29 -0.02 -0.05 -0.04 4.32 3.92 2afpA5 THR 56 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.04 2afpA5 LEU 57 H -0.32 0.20 -0.43 -0.55 8.37 7.28 2afpA5 LEU 57 HA -0.30 0.07 0.58 -0.75 4.35 3.94 2afpA5 LEU 57 HB2 -0.50 0.09 0.20 -0.04 1.64 1.39 2afpA5 LEU 57 HB3 -0.46 -0.04 -0.08 -0.04 1.64 1.02 2afpA5 LEU 57 HG -1.71 -0.07 0.02 -0.04 1.64 -0.16 2afpA5 LEU 57 HD13 -0.47 -0.00 0.01 -0.04 0.93 0.43 2afpA5 LEU 57 HD23 -0.78 0.05 -0.08 -0.04 0.89 0.04 2afpA5 ASN 58 H -0.14 0.41 -0.06 -0.55 8.53 8.19 2afpA5 ASN 58 HA -0.06 -0.10 0.42 -0.75 4.76 4.28 2afpA5 ASN 58 HB2 -0.03 -0.10 0.08 -0.04 2.88 2.80 2afpA5 ASN 58 HB3 -0.06 0.05 0.10 -0.04 2.79 2.84 2afpA5 ASN 58 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 2afpA5 ASN 58 HD22 -0.02 -0.11 0.09 -0.04 7.74 7.66 2afpA5 ALA 59 H 0.01 0.10 0.09 -0.55 8.40 8.06 2afpA5 ALA 59 HA 0.06 0.17 0.67 -0.75 4.34 4.48 2afpA5 ALA 59 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 2afpA5 GLY 60 H -0.04 0.14 0.18 -0.55 8.43 8.17 2afpA5 GLY 60 HA2 -0.28 0.07 0.32 -0.51 4.01 3.61 2afpA5 GLY 60 HA3 0.03 -0.01 1.00 -0.51 4.01 4.53 2afpA5 VAL 61 H -0.57 0.09 0.10 -0.55 8.24 7.32 2afpA5 VAL 61 HA -0.27 0.27 0.69 -0.75 4.13 4.06 2afpA5 VAL 61 HB -0.75 -0.01 -0.10 -0.04 2.12 1.22 2afpA5 VAL 61 HG13 -0.19 -0.01 -0.17 -0.04 0.97 0.56 2afpA5 VAL 61 HG23 -0.55 0.06 -0.05 -0.04 0.95 0.37 2afpA5 VAL 62 H -0.28 -0.05 -0.02 -0.55 8.24 7.34 2afpA5 VAL 62 HA -0.13 0.22 0.77 -0.75 4.13 4.24 2afpA5 VAL 62 HB -0.02 0.05 -0.15 -0.04 2.12 1.96 2afpA5 VAL 62 HG13 -0.07 0.03 -0.30 -0.04 0.97 0.60 2afpA5 VAL 62 HG23 -0.05 -0.02 -0.10 -0.04 0.95 0.74 2afpA5 TRP 63 H -0.06 0.24 -0.00 -0.55 7.97 7.60 2afpA5 TRP 63 HA 0.16 0.12 0.53 -0.75 4.62 4.68 2afpA5 TRP 63 HB2 -0.22 0.01 0.26 -0.04 3.23 3.24 2afpA5 TRP 63 HB3 -0.56 0.05 0.16 -0.04 3.23 2.84 2afpA5 TRP 63 HD1 0.04 0.30 0.12 -0.04 7.22 7.63 2afpA5 TRP 63 HE1 0.16 -0.06 0.04 -0.04 10.20 10.31 2afpA5 TRP 63 HE3 0.43 0.36 0.01 -0.04 7.59 8.34 2afpA5 TRP 63 HZ2 0.18 -0.02 -0.10 -0.04 7.44 7.45 2afpA5 TRP 63 HZ3 0.17 -0.06 -0.47 -0.04 7.13 6.73 2afpA5 TRP 63 HH2 0.13 -0.06 -0.19 -0.04 7.19 7.04 2afpA5 ILE 64 H 0.41 0.35 0.30 -0.55 8.25 8.77 2afpA5 ILE 64 HA 0.31 0.13 0.81 -0.75 4.18 4.67 2afpA5 ILE 64 HB 0.27 0.01 0.05 -0.04 1.89 2.17 2afpA5 ILE 64 HD13 0.08 -0.03 -0.32 -0.04 0.88 0.57 2afpA5 ILE 64 HG12 0.10 0.03 -0.74 -0.04 1.49 0.84 2afpA5 ILE 64 HG13 0.06 -0.02 -0.31 -0.04 1.21 0.90 2afpA5 ILE 64 HG23 0.27 0.05 -0.12 -0.04 0.93 1.09 2afpA5 GLY 65 H 0.76 0.21 0.01 -0.55 8.43 8.87 2afpA5 GLY 65 HA2 0.28 -0.08 0.39 -0.51 4.01 4.08 2afpA5 GLY 65 HA3 0.13 0.08 0.45 -0.51 4.01 4.16 2afpA5 GLY 66 H 0.07 0.01 0.10 -0.55 8.43 8.06 2afpA5 GLY 66 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 2afpA5 GLY 66 HA3 -0.00 0.25 0.18 -0.51 4.01 3.93 2afpA5 SER 67 H -0.18 0.35 0.21 -0.55 8.46 8.29 2afpA5 SER 67 HA -0.33 0.33 0.33 -0.75 4.49 4.07 2afpA5 SER 67 HB2 -0.40 -0.09 -0.07 -0.04 3.95 3.35 2afpA5 SER 67 HB3 -0.54 0.17 0.06 -0.04 3.93 3.57 2afpA5 ALA 68 H -0.71 0.34 0.08 -0.55 8.40 7.57 2afpA5 ALA 68 HA -0.63 -0.03 0.68 -0.75 4.34 3.60 2afpA5 ALA 68 HB3 -2.15 -0.03 0.14 -0.04 1.41 -0.67 2afpA5 CYS 69 H -0.37 0.07 0.10 -0.55 8.50 7.75 2afpA5 CYS 69 HA -0.25 0.20 0.61 -0.75 4.58 4.38 2afpA5 CYS 69 HB2 -0.15 0.05 0.25 -0.04 2.97 3.08 2afpA5 CYS 69 HB3 -0.22 0.25 -0.02 -0.04 2.97 2.94 2afpA5 LEU 70 H -0.24 -0.04 0.13 -0.55 8.37 7.67 2afpA5 LEU 70 HA -0.11 0.22 0.62 -0.75 4.35 4.32 2afpA5 LEU 70 HB2 -0.16 -0.10 -0.06 -0.04 1.64 1.28 2afpA5 LEU 70 HB3 -0.11 0.02 0.22 -0.04 1.64 1.73 2afpA5 LEU 70 HG -0.12 0.26 -0.07 -0.04 1.64 1.66 2afpA5 LEU 70 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.76 2afpA5 LEU 70 HD23 -0.08 0.01 0.11 -0.04 0.89 0.89 2afpA5 GLN 71 H -0.16 0.13 0.11 -0.55 8.47 8.00 2afpA5 GLN 71 HA -0.08 0.28 0.71 -0.75 4.36 4.51 2afpA5 GLN 71 HB2 -0.17 -0.14 -0.05 -0.04 2.15 1.75 2afpA5 GLN 71 HB3 -0.09 -0.03 0.01 -0.04 2.02 1.87 2afpA5 GLN 71 HG2 -0.08 0.14 0.13 -0.04 2.40 2.55 2afpA5 GLN 71 HG3 -0.12 -0.01 -0.21 -0.04 2.39 2.01 2afpA5 GLN 71 HE21 -0.06 0.08 -0.07 -0.04 6.97 6.88 2afpA5 GLN 71 HE22 -0.12 -0.13 -0.06 -0.04 7.69 7.34 2afpA5 ALA 72 H -0.06 0.22 0.04 -0.55 8.40 8.05 2afpA5 ALA 72 HA -0.04 0.19 0.73 -0.75 4.34 4.47 2afpA5 ALA 72 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 2afpA5 GLY 73 H -0.08 -0.02 -0.67 -0.55 8.43 7.10 2afpA5 GLY 73 HA2 -0.01 -0.07 0.30 -0.51 4.01 3.72 2afpA5 GLY 73 HA3 0.03 0.24 0.69 -0.51 4.01 4.45 2afpA5 ALA 74 H -0.07 0.01 0.06 -0.55 8.40 7.85 2afpA5 ALA 74 HA 0.05 0.22 0.64 -0.75 4.34 4.50 2afpA5 ALA 74 HB3 -0.04 -0.02 -0.11 -0.04 1.41 1.20 2afpA5 TRP 75 H -0.21 -0.05 0.14 -0.55 7.97 7.30 2afpA5 TRP 75 HA -0.12 0.01 0.41 -0.75 4.62 4.17 2afpA5 TRP 75 HB2 -0.05 0.13 -0.30 -0.04 3.23 2.98 2afpA5 TRP 75 HB3 -0.12 0.03 0.03 -0.04 3.23 3.13 2afpA5 TRP 75 HD1 -0.04 -0.05 -0.10 -0.04 7.22 6.99 2afpA5 TRP 75 HE1 -0.05 -0.06 0.04 -0.04 10.20 10.09 2afpA5 TRP 75 HE3 -0.27 0.00 -0.12 -0.04 7.59 7.17 2afpA5 TRP 75 HZ2 -0.09 0.16 0.05 -0.04 7.44 7.52 2afpA5 TRP 75 HZ3 -0.25 -0.03 -0.18 -0.04 7.13 6.64 2afpA5 TRP 75 HH2 -0.14 -0.00 -0.31 -0.04 7.19 6.69 2afpA5 THR 76 H -0.01 0.24 0.19 -0.55 8.28 8.15 2afpA5 THR 76 HA 0.12 0.24 0.94 -0.75 4.39 4.94 2afpA5 THR 76 HB 0.08 0.00 0.08 -0.04 4.32 4.45 2afpA5 THR 76 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 2afpA5 TRP 77 H 0.31 0.15 0.18 -0.55 7.97 8.06 2afpA5 TRP 77 HA 0.16 0.04 0.67 -0.75 4.62 4.74 2afpA5 TRP 77 HB2 0.08 0.03 0.21 -0.04 3.23 3.51 2afpA5 TRP 77 HB3 0.10 -0.20 0.25 -0.04 3.23 3.33 2afpA5 TRP 77 HD1 0.08 -0.02 0.03 -0.04 7.22 7.26 2afpA5 TRP 77 HE1 0.06 -0.03 0.02 -0.04 10.20 10.21 2afpA5 TRP 77 HE3 0.17 -0.32 0.10 -0.04 7.59 7.50 2afpA5 TRP 77 HZ2 0.05 0.01 -0.10 -0.04 7.44 7.36 2afpA5 TRP 77 HZ3 0.16 0.07 -0.54 -0.04 7.13 6.78 2afpA5 TRP 77 HH2 0.08 0.11 -0.03 -0.04 7.19 7.30 2afpA5 SER 78 H 0.84 0.20 0.18 -0.55 8.46 9.14 2afpA5 SER 78 HA 0.48 0.12 0.36 -0.75 4.49 4.71 2afpA5 SER 78 HB2 0.32 0.07 0.07 -0.04 3.95 4.37 2afpA5 SER 78 HB3 0.54 -0.03 0.09 -0.04 3.93 4.49 2afpA5 ASP 79 H 0.24 -0.14 -0.19 -0.55 8.40 7.77 2afpA5 ASP 79 HA 0.07 0.22 0.47 -0.75 4.63 4.64 2afpA5 ASP 79 HB2 -0.13 0.08 -0.25 -0.04 2.71 2.37 2afpA5 ASP 79 HB3 -0.05 -0.05 -0.00 -0.04 2.70 2.55 2afpA5 GLY 80 H 0.26 -0.02 -0.12 -0.55 8.43 8.00 2afpA5 GLY 80 HA2 0.24 -0.03 0.32 -0.51 4.01 4.03 2afpA5 GLY 80 HA3 0.12 0.13 0.36 -0.51 4.01 4.11 2afpA5 THR 81 H 0.05 -0.21 -0.44 -0.55 8.28 7.13 2afpA5 THR 81 HA -0.03 0.24 0.83 -0.75 4.39 4.68 2afpA5 THR 81 HB -0.08 -0.02 -0.08 -0.04 4.32 4.11 2afpA5 THR 81 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 2afpA5 PRO 82 HA -0.30 0.11 0.54 -0.51 4.44 4.28 2afpA5 PRO 82 HB2 -0.93 0.07 -0.01 -0.04 2.28 1.37 2afpA5 PRO 82 HB3 -0.32 0.09 0.07 -0.04 2.02 1.82 2afpA5 PRO 82 HG2 -0.65 -0.07 0.10 -0.04 2.03 1.37 2afpA5 PRO 82 HG3 -0.19 0.15 0.06 -0.04 2.03 2.00 2afpA5 PRO 82 HD2 -0.09 -0.22 0.18 -0.04 3.68 3.50 2afpA5 PRO 82 HD3 -0.10 0.19 0.14 -0.04 3.65 3.84 2afpA5 MET 83 H -0.30 0.12 0.12 -0.55 8.47 7.86 2afpA5 MET 83 HA -0.18 0.11 0.51 -0.75 4.52 4.20 2afpA5 MET 83 HB2 0.11 -0.01 0.17 -0.04 2.15 2.38 2afpA5 MET 83 HB3 -0.01 0.10 -0.21 -0.04 2.03 1.86 2afpA5 MET 83 HG2 -0.07 0.10 -0.16 -0.04 2.63 2.46 2afpA5 MET 83 HG3 -0.04 -0.03 -0.12 -0.04 2.56 2.33 2afpA5 MET 83 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 2afpA5 ASN 84 H -0.21 0.15 0.12 -0.55 8.53 8.05 2afpA5 ASN 84 HA 0.05 0.20 0.78 -0.75 4.76 5.03 2afpA5 ASN 84 HB2 -0.09 -0.07 0.16 -0.04 2.88 2.84 2afpA5 ASN 84 HB3 -0.03 0.11 0.04 -0.04 2.79 2.86 2afpA5 ASN 84 HD21 -0.01 0.03 -0.02 -0.04 7.03 7.00 2afpA5 ASN 84 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2afpA5 PHE 85 H -0.02 0.15 0.15 -0.55 8.34 8.06 2afpA5 PHE 85 HA -0.05 0.02 0.31 -0.75 4.62 4.14 2afpA5 PHE 85 HB2 -0.12 -0.03 -0.35 -0.04 3.15 2.61 2afpA5 PHE 85 HB3 -0.02 0.09 0.30 -0.04 3.06 3.40 2afpA5 PHE 85 HD2 -0.12 0.01 -0.01 -0.04 7.28 7.12 2afpA5 PHE 85 HE2 -0.17 -0.07 -0.21 -0.04 7.38 6.89 2afpA5 PHE 85 HZ -0.12 -0.12 -0.08 -0.04 7.32 6.96 2afpA5 ARG 86 H 0.18 0.05 -0.19 -0.55 8.46 7.94 2afpA5 ARG 86 HA 0.36 0.21 0.93 -0.75 4.34 5.08 2afpA5 ARG 86 HB2 0.26 0.00 0.09 -0.04 1.90 2.22 2afpA5 ARG 86 HB3 0.42 -0.00 0.00 -0.04 1.80 2.18 2afpA5 ARG 86 HG2 0.32 0.07 -0.65 -0.04 1.67 1.36 2afpA5 ARG 86 HG3 0.36 0.00 -0.21 -0.04 1.67 1.78 2afpA5 ARG 86 HD2 0.51 -0.03 -0.09 -0.04 3.22 3.58 2afpA5 ARG 86 HD3 0.17 -0.05 -0.03 -0.04 3.22 3.27 2afpA5 SER 87 H 0.36 0.26 0.02 -0.55 8.46 8.55 2afpA5 SER 87 HA 0.11 0.25 0.87 -0.75 4.49 4.96 2afpA5 SER 87 HB2 0.20 -0.00 -0.00 -0.04 3.95 4.11 2afpA5 SER 87 HB3 0.10 0.02 0.15 -0.04 3.93 4.17 2afpA5 TRP 88 H 0.67 0.04 -0.08 -0.55 7.97 8.06 2afpA5 TRP 88 HA 0.06 0.03 0.37 -0.75 4.62 4.33 2afpA5 TRP 88 HB2 -0.05 -0.22 0.10 -0.04 3.23 3.02 2afpA5 TRP 88 HB3 0.12 0.20 0.01 -0.04 3.23 3.51 2afpA5 TRP 88 HD1 0.08 -0.11 -0.19 -0.04 7.22 6.96 2afpA5 TRP 88 HE1 -0.02 0.01 -0.15 -0.04 10.20 10.01 2afpA5 TRP 88 HE3 -0.07 -0.21 -0.04 -0.04 7.59 7.22 2afpA5 TRP 88 HZ2 -0.09 -0.04 -0.10 -0.04 7.44 7.16 2afpA5 TRP 88 HZ3 -0.05 0.04 -0.04 -0.04 7.13 7.04 2afpA5 TRP 88 HH2 -0.07 -0.15 -0.03 -0.04 7.19 6.90 2afpA5 CYS 89 H 0.08 -0.05 0.14 -0.55 8.50 8.12 2afpA5 CYS 89 HA -0.25 0.08 0.43 -0.75 4.58 4.09 2afpA5 CYS 89 HB2 -0.17 -0.04 -0.00 -0.04 2.97 2.72 2afpA5 CYS 89 HB3 -0.11 0.12 0.08 -0.04 2.97 3.02 2afpA5 SER 90 H -0.39 0.20 0.16 -0.55 8.46 7.88 2afpA5 SER 90 HA -0.92 0.19 0.71 -0.75 4.49 3.72 2afpA5 SER 90 HB2 -0.49 0.11 -0.00 -0.04 3.95 3.53 2afpA5 SER 90 HB3 -0.28 -0.01 0.10 -0.04 3.93 3.71 2afpA5 THR 91 H -0.30 0.11 -0.47 -0.55 8.28 7.08 2afpA5 THR 91 HA -0.13 0.23 0.84 -0.75 4.39 4.57 2afpA5 THR 91 HB -0.08 0.02 0.18 -0.04 4.32 4.40 2afpA5 THR 91 HG23 -0.10 -0.01 -0.11 -0.04 1.22 0.96 2afpA5 LYS 92 H -0.20 0.16 -0.32 -0.55 8.42 7.51 2afpA5 LYS 92 HA -0.02 0.08 0.37 -0.75 4.32 4.00 2afpA5 LYS 92 HB2 -0.03 0.15 -0.29 -0.04 1.87 1.66 2afpA5 LYS 92 HB3 0.02 -0.06 -0.10 -0.04 1.79 1.61 2afpA5 LYS 92 HG2 0.03 0.13 0.01 -0.04 1.46 1.59 2afpA5 LYS 92 HG3 0.00 0.00 0.11 -0.04 1.46 1.53 2afpA5 LYS 92 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.55 2afpA5 LYS 92 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 2afpA5 LYS 92 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2afpA5 LYS 92 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2afpA5 PRO 93 HA 0.27 0.14 0.49 -0.51 4.44 4.83 2afpA5 PRO 93 HB2 0.09 -0.20 0.04 -0.04 2.28 2.17 2afpA5 PRO 93 HB3 0.09 0.08 0.06 -0.04 2.02 2.20 2afpA5 PRO 93 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 2afpA5 PRO 93 HG3 0.04 0.07 0.03 -0.04 2.03 2.12 2afpA5 PRO 93 HD2 0.04 0.14 0.15 -0.04 3.68 3.96 2afpA5 PRO 93 HD3 0.01 0.14 0.10 -0.04 3.65 3.87 2afpA5 ASP 94 H 0.13 0.11 0.05 -0.55 8.40 8.14 2afpA5 ASP 94 HA 0.08 0.25 0.78 -0.75 4.63 4.98 2afpA5 ASP 94 HB2 -0.05 -0.05 -0.06 -0.04 2.71 2.51 2afpA5 ASP 94 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 2afpA5 ASP 95 H 0.08 -0.01 -0.14 -0.55 8.40 7.79 2afpA5 ASP 95 HA 0.08 -0.03 0.39 -0.75 4.63 4.31 2afpA5 ASP 95 HB2 0.06 0.30 -0.27 -0.04 2.71 2.76 2afpA5 ASP 95 HB3 0.05 -0.28 0.07 -0.04 2.70 2.50 2afpA5 VAL 96 H 0.12 0.11 0.13 -0.55 8.24 8.06 2afpA5 VAL 96 HA 0.43 0.17 0.42 -0.75 4.13 4.39 2afpA5 VAL 96 HB 0.21 0.05 0.07 -0.04 2.12 2.41 2afpA5 VAL 96 HG13 0.31 -0.00 0.05 -0.04 0.97 1.29 2afpA5 VAL 96 HG23 0.08 0.00 0.05 -0.04 0.95 1.04 2afpA5 LEU 97 H 0.06 -0.05 -0.12 -0.55 8.37 7.72 2afpA5 LEU 97 HA -0.03 0.16 0.58 -0.75 4.35 4.31 2afpA5 LEU 97 HB2 0.02 -0.09 0.11 -0.04 1.64 1.63 2afpA5 LEU 97 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 2afpA5 LEU 97 HG -0.01 0.00 0.01 -0.04 1.64 1.60 2afpA5 LEU 97 HD13 -0.04 0.02 0.06 -0.04 0.93 0.92 2afpA5 LEU 97 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 2afpA5 ALA 98 H 0.05 -0.11 -0.18 -0.55 8.40 7.61 2afpA5 ALA 98 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2afpA5 ALA 98 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 2afpA5 ALA 99 H 0.09 0.17 -0.79 -0.55 8.40 7.32 2afpA5 ALA 99 HA 0.08 0.01 0.63 -0.75 4.34 4.31 2afpA5 ALA 99 HB3 0.13 0.01 -0.12 -0.04 1.41 1.39 2afpA5 CYS 100 H 0.06 0.44 0.41 -0.55 8.50 8.86 2afpA5 CYS 100 HA -0.28 0.26 0.92 -0.75 4.58 4.72 2afpA5 CYS 100 HB2 -0.14 0.12 -0.01 -0.04 2.97 2.90 2afpA5 CYS 100 HB3 -0.13 0.05 0.11 -0.04 2.97 2.96 2afpA5 CYS 101 H -0.02 0.07 -0.15 -0.55 8.50 7.85 2afpA5 CYS 101 HA -0.11 0.27 0.51 -0.75 4.58 4.49 2afpA5 CYS 101 HB2 -0.00 -0.16 -0.15 -0.04 2.97 2.61 2afpA5 CYS 101 HB3 -0.02 0.01 0.02 -0.04 2.97 2.95 2afpA5 MET 102 H 0.38 0.32 0.06 -0.55 8.47 8.69 2afpA5 MET 102 HA 0.17 0.00 0.77 -0.75 4.52 4.71 2afpA5 MET 102 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.08 2afpA5 MET 102 HB3 -0.00 0.17 0.02 -0.04 2.03 2.17 2afpA5 MET 102 HG2 -0.09 -0.09 0.04 -0.04 2.63 2.45 2afpA5 MET 102 HG3 0.07 0.12 -0.34 -0.04 2.56 2.37 2afpA5 MET 102 HE3 -0.89 0.01 -0.11 -0.04 2.10 1.07 2afpA5 GLN 103 H 0.08 0.03 -0.01 -0.55 8.47 8.03 2afpA5 GLN 103 HA 0.14 0.23 0.72 -0.75 4.36 4.69 2afpA5 GLN 103 HB2 -0.35 -0.17 -0.02 -0.04 2.15 1.57 2afpA5 GLN 103 HB3 -0.52 0.05 -0.40 -0.04 2.02 1.11 2afpA5 GLN 103 HG2 -0.01 -0.22 -0.23 -0.04 2.40 1.90 2afpA5 GLN 103 HG3 -0.25 0.13 -0.20 -0.04 2.39 2.03 2afpA5 GLN 103 HE21 -0.01 0.78 -0.66 -0.04 6.97 7.04 2afpA5 GLN 103 HE22 0.02 -0.26 -0.32 -0.04 7.69 7.09 2afpA5 MET 104 H -0.00 -0.05 0.10 -0.55 8.47 7.97 2afpA5 MET 104 HA 0.38 -0.17 0.24 -0.75 4.52 4.22 2afpA5 MET 104 HB2 0.12 -0.01 0.24 -0.04 2.15 2.46 2afpA5 MET 104 HB3 0.16 0.38 0.10 -0.04 2.03 2.62 2afpA5 MET 104 HG2 0.06 -0.08 -0.36 -0.04 2.63 2.21 2afpA5 MET 104 HG3 0.04 -0.03 -0.10 -0.04 2.56 2.42 2afpA5 MET 104 HE3 -0.32 -0.02 -0.09 -0.04 2.10 1.63 2afpA5 THR 105 H 0.15 -0.04 0.13 -0.55 8.28 7.97 2afpA5 THR 105 HA -0.17 0.24 0.65 -0.75 4.39 4.36 2afpA5 THR 105 HB -0.16 0.16 0.21 -0.04 4.32 4.49 2afpA5 THR 105 HG23 -0.35 0.06 -0.11 -0.04 1.22 0.78 2afpA5 ALA 106 H 0.42 -0.04 0.02 -0.55 8.40 8.25 2afpA5 ALA 106 HA 0.19 0.06 0.27 -0.75 4.34 4.10 2afpA5 ALA 106 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2afpA5 ALA 107 H -0.10 0.30 0.12 -0.55 8.40 8.18 2afpA5 ALA 107 HA -0.01 0.21 0.50 -0.75 4.34 4.28 2afpA5 ALA 107 HB3 -0.12 -0.11 -0.03 -0.04 1.41 1.10 2afpA5 ALA 108 H -0.15 -0.28 0.15 -0.55 8.40 7.57 2afpA5 ALA 108 HA -0.03 0.13 0.33 -0.75 4.34 4.01 2afpA5 ALA 108 HB3 -0.00 0.08 0.02 -0.04 1.41 1.47 2afpA5 ASP 109 H -0.10 -0.04 0.10 -0.55 8.40 7.82 2afpA5 ASP 109 HA -0.06 0.31 0.89 -0.75 4.63 5.01 2afpA5 ASP 109 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.67 2afpA5 ASP 109 HB3 -0.05 0.05 0.18 -0.04 2.70 2.84 2afpA5 GLN 110 H -0.19 0.10 -0.30 -0.55 8.47 7.53 2afpA5 GLN 110 HA -0.45 0.04 0.27 -0.75 4.36 3.46 2afpA5 GLN 110 HB2 -0.14 0.24 -0.11 -0.04 2.15 2.10 2afpA5 GLN 110 HB3 -0.16 0.01 0.22 -0.04 2.02 2.04 2afpA5 GLN 110 HG2 -0.07 -0.01 -0.01 -0.04 2.40 2.27 2afpA5 GLN 110 HG3 -0.07 0.01 -0.18 -0.04 2.39 2.11 2afpA5 GLN 110 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2afpA5 GLN 110 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 2afpA5 CYS 111 H -0.43 -0.33 -0.08 -0.55 8.50 7.11 2afpA5 CYS 111 HA -0.58 0.28 0.85 -0.75 4.58 4.37 2afpA5 CYS 111 HB2 -0.03 0.00 0.04 -0.04 2.97 2.94 2afpA5 CYS 111 HB3 0.27 -0.05 0.15 -0.04 2.97 3.29 2afpA5 TRP 112 H 0.13 0.13 0.08 -0.55 7.97 7.76 2afpA5 TRP 112 HA 0.05 -0.06 0.76 -0.75 4.62 4.62 2afpA5 TRP 112 HB2 0.13 0.00 0.25 -0.04 3.23 3.57 2afpA5 TRP 112 HB3 0.08 0.06 0.19 -0.04 3.23 3.52 2afpA5 TRP 112 HD1 0.13 -0.01 -0.11 -0.04 7.22 7.18 2afpA5 TRP 112 HE1 0.10 0.05 -0.08 -0.04 10.20 10.22 2afpA5 TRP 112 HE3 0.04 -0.38 -0.36 -0.04 7.59 6.85 2afpA5 TRP 112 HZ2 0.07 0.03 -0.09 -0.04 7.44 7.41 2afpA5 TRP 112 HZ3 -0.01 -0.02 -0.54 -0.04 7.13 6.52 2afpA5 TRP 112 HH2 0.02 0.04 -0.12 -0.04 7.19 7.09 2afpA5 ASP 113 H 0.02 0.14 -0.11 -0.55 8.40 7.90 2afpA5 ASP 113 HA -0.08 0.14 0.40 -0.75 4.63 4.34 2afpA5 ASP 113 HB2 -0.62 -0.11 -0.35 -0.04 2.71 1.59 2afpA5 ASP 113 HB3 -0.99 0.00 -0.09 -0.04 2.70 1.59 2afpA5 ASP 114 H -0.19 0.05 0.15 -0.55 8.40 7.86 2afpA5 ASP 114 HA -0.07 0.15 0.41 -0.75 4.63 4.38 2afpA5 ASP 114 HB2 -0.24 0.17 0.21 -0.04 2.71 2.80 2afpA5 ASP 114 HB3 -0.12 0.08 -0.04 -0.04 2.70 2.57 2afpA5 LEU 115 H 0.14 0.64 0.25 -0.55 8.37 8.85 2afpA5 LEU 115 HA 0.12 0.21 0.49 -0.75 4.35 4.42 2afpA5 LEU 115 HB2 0.46 -0.13 -0.49 -0.04 1.64 1.44 2afpA5 LEU 115 HB3 0.47 -0.19 -0.08 -0.04 1.64 1.80 2afpA5 LEU 115 HG 0.09 0.26 -0.11 -0.04 1.64 1.84 2afpA5 LEU 115 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 2afpA5 LEU 115 HD23 0.14 0.04 0.10 -0.04 0.89 1.12 2afpA5 PRO 116 HA 0.04 0.13 0.64 -0.51 4.44 4.74 2afpA5 PRO 116 HB2 0.04 0.02 0.04 -0.04 2.28 2.33 2afpA5 PRO 116 HB3 0.05 0.20 0.13 -0.04 2.02 2.36 2afpA5 PRO 116 HG2 0.11 0.05 0.01 -0.04 2.03 2.16 2afpA5 PRO 116 HG3 0.08 0.12 0.09 -0.04 2.03 2.28 2afpA5 PRO 116 HD2 0.25 -0.01 0.10 -0.04 3.68 3.98 2afpA5 PRO 116 HD3 0.13 0.24 0.21 -0.04 3.65 4.19 2afpA5 CYS 117 H 0.19 0.14 -0.17 -0.55 8.50 8.11 2afpA5 CYS 117 HA -0.31 -0.05 0.29 -0.75 4.58 3.75 2afpA5 CYS 117 HB2 -0.12 0.26 0.42 -0.04 2.97 3.49 2afpA5 CYS 117 HB3 -0.24 -0.11 0.07 -0.04 2.97 2.65 2afpA5 PRO 118 HA 0.03 0.01 0.52 -0.51 4.44 4.50 2afpA5 PRO 118 HB2 0.04 0.06 0.19 -0.04 2.28 2.53 2afpA5 PRO 118 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2afpA5 PRO 118 HG2 0.04 0.07 0.08 -0.04 2.03 2.18 2afpA5 PRO 118 HG3 0.00 0.09 0.03 -0.04 2.03 2.12 2afpA5 PRO 118 HD2 0.06 -0.04 -0.27 -0.04 3.68 3.39 2afpA5 PRO 118 HD3 -0.02 0.32 -0.32 -0.04 3.65 3.58 2afpA5 ALA 119 H 0.29 0.32 0.14 -0.55 8.40 8.60 2afpA5 ALA 119 HA 0.14 0.24 0.62 -0.75 4.34 4.58 2afpA5 ALA 119 HB3 0.49 -0.01 -0.06 -0.04 1.41 1.79 2afpA5 SER 120 H 0.11 0.12 -0.01 -0.55 8.46 8.14 2afpA5 SER 120 HA 0.22 -0.16 0.37 -0.75 4.49 4.17 2afpA5 SER 120 HB2 0.04 0.07 -0.06 -0.04 3.95 3.95 2afpA5 SER 120 HB3 0.05 -0.03 0.12 -0.04 3.93 4.03 2afpA5 HIS 121 H 0.51 -0.01 0.15 -0.55 8.41 8.51 2afpA5 HIS 121 HA 0.08 0.24 1.00 -0.75 4.63 5.19 2afpA5 HIS 121 HB2 -0.03 -0.02 0.15 -0.04 3.26 3.33 2afpA5 HIS 121 HB3 -0.05 -0.04 0.29 -0.04 3.20 3.36 2afpA5 HIS 121 HD2 0.01 0.12 0.13 -0.04 6.97 7.18 2afpA5 HIS 121 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2afpA5 LYS 122 H 0.17 0.26 0.26 -0.55 8.42 8.56 2afpA5 LYS 122 HA 0.02 0.15 0.12 -0.75 4.32 3.86 2afpA5 LYS 122 HB2 -0.12 -0.10 -0.06 -0.04 1.87 1.55 2afpA5 LYS 122 HB3 -0.01 0.28 0.07 -0.04 1.79 2.10 2afpA5 LYS 122 HG2 0.02 -0.09 -0.69 -0.04 1.46 0.66 2afpA5 LYS 122 HG3 0.01 0.01 -0.40 -0.04 1.46 1.03 2afpA5 LYS 122 HD2 0.11 -0.06 -0.27 -0.04 1.69 1.42 2afpA5 LYS 122 HD3 0.19 0.13 -0.13 -0.04 1.68 1.82 2afpA5 LYS 122 HE2 0.10 0.03 -0.13 -0.04 2.99 2.95 2afpA5 LYS 122 HE3 -0.00 -0.18 -0.38 -0.04 2.99 2.39 2afpA5 SER 123 H -0.08 0.13 0.05 -0.55 8.46 8.02 2afpA5 SER 123 HA 0.10 0.12 0.88 -0.75 4.49 4.84 2afpA5 SER 123 HB2 0.06 0.15 -0.08 -0.04 3.95 4.03 2afpA5 SER 123 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 2afpA5 VAL 124 H 0.06 0.18 0.08 -0.55 8.24 8.02 2afpA5 VAL 124 HA 0.15 0.21 0.88 -0.75 4.13 4.61 2afpA5 VAL 124 HB 0.07 -0.10 0.08 -0.04 2.12 2.13 2afpA5 VAL 124 HG13 0.13 0.03 -0.10 -0.04 0.97 0.98 2afpA5 VAL 124 HG23 0.08 0.02 -0.25 -0.04 0.95 0.76 2afpA5 CYS 125 H 0.22 0.23 -0.07 -0.55 8.50 8.33 2afpA5 CYS 125 HA 0.14 0.30 0.90 -0.75 4.58 5.17 2afpA5 CYS 125 HB2 0.36 -0.09 -0.07 -0.04 2.97 3.13 2afpA5 CYS 125 HB3 0.44 0.14 -0.18 -0.04 2.97 3.34 2afpA5 ALA 126 H 0.11 0.55 0.07 -0.55 8.40 8.59 2afpA5 ALA 126 HA 0.16 0.12 1.06 -0.75 4.34 4.93 2afpA5 ALA 126 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2afpA5 MET 127 H -0.09 0.81 0.15 -0.55 8.47 8.79 2afpA5 MET 127 HA -0.23 0.19 0.90 -0.75 4.52 4.62 2afpA5 MET 127 HB2 -0.67 -0.09 -0.16 -0.04 2.15 1.19 2afpA5 MET 127 HB3 -0.62 0.14 0.11 -0.04 2.03 1.61 2afpA5 MET 127 HG2 -1.02 -0.22 -0.57 -0.04 2.63 0.78 2afpA5 MET 127 HG3 -3.73 -0.02 -0.20 -0.04 2.56 -1.43 2afpA5 MET 127 HE3 0.09 -0.05 -0.34 -0.04 2.10 1.76 2afpA5 THR 128 H -0.19 0.33 0.14 -0.55 8.28 8.02 2afpA5 THR 128 HA -0.16 0.09 0.57 -0.75 4.39 4.14 2afpA5 THR 128 HB -0.17 0.11 -0.17 -0.04 4.32 4.06 2afpA5 THR 128 HG23 -0.11 0.02 -0.19 -0.04 1.22 0.90 2afpA5 PHE 129 H -0.76 0.13 0.01 -0.55 8.34 7.17 2afpA5 PHE 129 HA -0.07 0.35 0.58 -0.75 4.62 4.73 2afpA5 PHE 129 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.11 2afpA5 PHE 129 HB3 -0.07 0.23 -0.22 -0.04 3.06 2.96 2afpA5 PHE 129 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.11 2afpA5 PHE 129 HE2 -0.02 0.01 0.04 -0.04 7.38 7.37 2afpA5 PHE 129 HZ -0.02 -0.05 0.03 -0.04 7.32 7.24