============================================================================= 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 -11.208 3.104 -0.336 -99.200 -91.000 TRP6 11 1.020 -8.897 2.766 0.212 -99.200 -91.000 TYR 20 0.840 -8.174 2.341 -3.118 -99.200 -91.000 TYR 21 0.840 -2.078 -4.329 -7.910 -99.200 -91.000 TRP 28 1.040 8.429 6.018 -2.118 -99.200 -91.000 TRP6 28 1.020 7.304 7.647 -0.768 -99.200 -91.000 HIS 41 0.900 1.508 8.652 3.820 -99.200 -91.000 HIS 46 0.900 0.284 -5.143 9.552 -99.200 -91.000 HIS 51 0.900 6.090 -12.101 1.146 -99.200 -91.000 PHE 53 1.000 -3.733 -8.839 -2.696 -99.200 -91.000 TRP 63 1.040 8.215 2.010 -5.112 -99.200 -91.000 TRP6 63 1.020 10.570 2.407 -4.888 -99.200 -91.000 TRP 75 1.040 18.511 5.479 6.312 -99.200 -91.000 TRP6 75 1.020 17.469 4.461 4.414 -99.200 -91.000 TRP 77 1.040 12.270 -0.331 7.224 -99.200 -91.000 TRP6 77 1.020 12.259 -0.166 4.834 -99.200 -91.000 PHE 85 1.000 6.256 -10.284 6.721 -99.200 -91.000 TRP 88 1.040 16.427 -9.497 3.605 -99.200 -91.000 TRP6 88 1.020 18.169 -8.214 2.572 -99.200 -91.000 TRP 112 1.040 12.246 -7.889 1.223 -99.200 -91.000 TRP6 112 1.020 11.381 -6.383 2.875 -99.200 -91.000 HIS 121 0.900 9.838 -1.851 -11.108 -99.200 -91.000 PHE 129 1.000 -10.965 -0.778 11.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afpA3 GLN 1 HA 0.00 -0.12 0.22 -0.75 4.36 3.72 2afpA3 GLN 1 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 2afpA3 GLN 1 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2afpA3 GLN 1 HG2 0.00 0.11 0.01 -0.04 2.40 2.48 2afpA3 GLN 1 HG3 0.00 -0.05 0.03 -0.04 2.39 2.33 2afpA3 GLN 1 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2afpA3 GLN 1 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2afpA3 ARG 2 H 0.00 0.04 0.10 -0.55 8.46 8.05 2afpA3 ARG 2 HA -0.00 0.19 0.75 -0.75 4.34 4.53 2afpA3 ARG 2 HB2 0.01 -0.03 0.03 -0.04 1.90 1.86 2afpA3 ARG 2 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2afpA3 ARG 2 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 2afpA3 ARG 2 HG3 0.00 0.08 -0.13 -0.04 1.67 1.58 2afpA3 ARG 2 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2afpA3 ARG 2 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 2afpA3 ALA 3 H -0.01 0.21 0.10 -0.55 8.40 8.15 2afpA3 ALA 3 HA -0.00 0.00 0.49 -0.75 4.34 4.08 2afpA3 ALA 3 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 2afpA3 GLY 4 H -0.01 0.08 0.04 -0.55 8.43 7.99 2afpA3 GLY 4 HA2 -0.03 0.15 0.70 -0.51 4.01 4.32 2afpA3 GLY 4 HA3 -0.03 0.19 0.21 -0.51 4.01 3.87 2afpA3 PRO 5 HA -0.09 0.13 0.47 -0.51 4.44 4.44 2afpA3 PRO 5 HB2 -0.16 0.00 0.01 -0.04 2.28 2.08 2afpA3 PRO 5 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 2afpA3 PRO 5 HG2 -0.11 -0.02 0.16 -0.04 2.03 2.02 2afpA3 PRO 5 HG3 -0.08 0.08 0.11 -0.04 2.03 2.10 2afpA3 PRO 5 HD2 -0.07 0.14 0.22 -0.04 3.68 3.93 2afpA3 PRO 5 HD3 -0.05 0.19 0.24 -0.04 3.65 3.99 2afpA3 ASN 6 H -0.14 0.13 0.06 -0.55 8.53 8.04 2afpA3 ASN 6 HA -0.23 0.03 0.57 -0.75 4.76 4.38 2afpA3 ASN 6 HB2 -0.15 0.01 0.17 -0.04 2.88 2.87 2afpA3 ASN 6 HB3 -0.17 0.06 -0.07 -0.04 2.79 2.56 2afpA3 ASN 6 HD21 -0.26 -0.10 -0.01 -0.04 7.03 6.62 2afpA3 ASN 6 HD22 -0.15 0.05 0.07 -0.04 7.74 7.67 2afpA3 CYS 7 H -0.13 0.16 0.04 -0.55 8.50 8.02 2afpA3 CYS 7 HA -0.20 0.20 0.71 -0.75 4.58 4.53 2afpA3 CYS 7 HB2 -0.23 0.05 -0.11 -0.04 2.97 2.65 2afpA3 CYS 7 HB3 -0.24 0.01 -0.18 -0.04 2.97 2.51 2afpA3 PRO 8 HA 0.02 0.03 0.52 -0.51 4.44 4.50 2afpA3 PRO 8 HB2 0.07 0.04 -0.00 -0.04 2.28 2.35 2afpA3 PRO 8 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 2afpA3 PRO 8 HG2 0.15 -0.05 0.10 -0.04 2.03 2.20 2afpA3 PRO 8 HG3 0.06 0.09 0.05 -0.04 2.03 2.20 2afpA3 PRO 8 HD2 0.09 0.07 0.12 -0.04 3.68 3.91 2afpA3 PRO 8 HD3 -0.04 0.20 0.12 -0.04 3.65 3.90 2afpA3 ALA 9 H 0.22 0.04 0.02 -0.55 8.40 8.13 2afpA3 ALA 9 HA 0.11 0.12 0.40 -0.75 4.34 4.22 2afpA3 ALA 9 HB3 0.21 -0.02 0.07 -0.04 1.41 1.63 2afpA3 GLY 10 H 0.13 0.06 0.11 -0.55 8.43 8.18 2afpA3 GLY 10 HA2 0.12 0.11 0.38 -0.51 4.01 4.11 2afpA3 GLY 10 HA3 0.12 0.01 0.34 -0.51 4.01 3.97 2afpA3 TRP 11 H 0.21 -0.07 -0.09 -0.55 7.97 7.47 2afpA3 TRP 11 HA 0.25 -0.02 0.21 -0.75 4.62 4.30 2afpA3 TRP 11 HB2 -0.04 0.21 -0.71 -0.04 3.23 2.65 2afpA3 TRP 11 HB3 -0.18 -0.05 0.06 -0.04 3.23 3.02 2afpA3 TRP 11 HD1 0.05 -0.07 -0.25 -0.04 7.22 6.91 2afpA3 TRP 11 HE1 0.09 -0.00 -0.09 -0.04 10.20 10.15 2afpA3 TRP 11 HE3 -0.78 0.01 -0.17 -0.04 7.59 6.61 2afpA3 TRP 11 HZ2 0.10 -0.05 -0.17 -0.04 7.44 7.28 2afpA3 TRP 11 HZ3 -0.44 -0.12 -0.64 -0.04 7.13 5.89 2afpA3 TRP 11 HH2 -0.01 0.06 -0.31 -0.04 7.19 6.88 2afpA3 GLN 12 H 0.26 0.08 0.04 -0.55 8.47 8.30 2afpA3 GLN 12 HA 0.15 0.22 0.77 -0.75 4.36 4.74 2afpA3 GLN 12 HB2 0.21 -0.03 0.27 -0.04 2.15 2.56 2afpA3 GLN 12 HB3 0.18 -0.09 0.14 -0.04 2.02 2.22 2afpA3 GLN 12 HG2 0.16 0.11 0.03 -0.04 2.40 2.67 2afpA3 GLN 12 HG3 0.26 -0.06 -0.15 -0.04 2.39 2.40 2afpA3 GLN 12 HE21 0.14 -0.02 -0.08 -0.04 6.97 6.97 2afpA3 GLN 12 HE22 0.14 0.05 -0.06 -0.04 7.69 7.77 2afpA3 PRO 13 HA 0.00 -0.20 0.45 -0.51 4.44 4.19 2afpA3 PRO 13 HB2 -0.01 0.01 -0.20 -0.04 2.28 2.03 2afpA3 PRO 13 HB3 -0.05 0.17 0.12 -0.04 2.02 2.21 2afpA3 PRO 13 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 2afpA3 PRO 13 HG3 0.03 0.07 0.01 -0.04 2.03 2.11 2afpA3 PRO 13 HD2 0.10 0.15 -0.06 -0.04 3.68 3.84 2afpA3 PRO 13 HD3 0.20 0.07 -0.28 -0.04 3.65 3.60 2afpA3 LEU 14 H -0.05 0.05 0.07 -0.55 8.37 7.88 2afpA3 LEU 14 HA -0.06 0.15 0.34 -0.75 4.35 4.02 2afpA3 LEU 14 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 2afpA3 LEU 14 HB3 -0.13 -0.25 0.13 -0.04 1.64 1.35 2afpA3 LEU 14 HG -0.10 0.07 -0.18 -0.04 1.64 1.39 2afpA3 LEU 14 HD13 -0.45 0.02 -0.03 -0.04 0.93 0.43 2afpA3 LEU 14 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.58 2afpA3 GLY 15 H -0.05 -0.11 -0.04 -0.55 8.43 7.68 2afpA3 GLY 15 HA2 -0.02 0.29 0.85 -0.51 4.01 4.62 2afpA3 GLY 15 HA3 -0.02 -0.10 0.31 -0.51 4.01 3.69 2afpA3 ASP 16 H -0.00 -0.20 0.14 -0.55 8.40 7.79 2afpA3 ASP 16 HA -0.02 0.30 0.84 -0.75 4.63 5.00 2afpA3 ASP 16 HB2 0.04 -0.12 0.05 -0.04 2.71 2.64 2afpA3 ASP 16 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 2afpA3 ARG 17 H 0.03 -0.17 0.16 -0.55 8.46 7.92 2afpA3 ARG 17 HA 0.16 0.06 0.37 -0.75 4.34 4.17 2afpA3 ARG 17 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.87 2afpA3 ARG 17 HB3 -0.07 0.16 0.32 -0.04 1.80 2.16 2afpA3 ARG 17 HG2 0.02 -0.00 0.10 -0.04 1.67 1.75 2afpA3 ARG 17 HG3 -0.01 -0.09 0.14 -0.04 1.67 1.67 2afpA3 ARG 17 HD2 -0.08 0.11 0.08 -0.04 3.22 3.30 2afpA3 ARG 17 HD3 -0.21 -0.05 0.07 -0.04 3.22 2.99 2afpA3 CYS 18 H -0.15 0.42 0.15 -0.55 8.50 8.37 2afpA3 CYS 18 HA -0.20 0.15 0.75 -0.75 4.58 4.53 2afpA3 CYS 18 HB2 -0.67 -0.07 -0.15 -0.04 2.97 2.05 2afpA3 CYS 18 HB3 -1.91 0.00 -0.17 -0.04 2.97 0.85 2afpA3 ILE 19 H 0.10 0.32 -0.07 -0.55 8.25 8.05 2afpA3 ILE 19 HA 0.29 0.06 0.95 -0.75 4.18 4.72 2afpA3 ILE 19 HB 0.02 -0.13 -0.02 -0.04 1.89 1.72 2afpA3 ILE 19 HD13 0.01 -0.05 0.04 -0.04 0.88 0.84 2afpA3 ILE 19 HG12 0.16 0.34 0.21 -0.04 1.49 2.15 2afpA3 ILE 19 HG13 0.13 0.09 0.40 -0.04 1.21 1.79 2afpA3 ILE 19 HG23 -0.00 -0.04 0.05 -0.04 0.93 0.90 2afpA3 TYR 20 H 0.25 0.90 0.47 -0.55 8.29 9.36 2afpA3 TYR 20 HA 0.07 0.18 0.93 -0.75 4.56 4.98 2afpA3 TYR 20 HB2 -0.08 0.03 -0.00 -0.04 3.06 2.96 2afpA3 TYR 20 HB3 -0.12 -0.03 0.10 -0.04 2.98 2.88 2afpA3 TYR 20 HD2 -0.44 0.05 -0.04 -0.04 7.15 6.67 2afpA3 TYR 20 HE2 -1.18 0.00 -0.16 -0.04 6.85 5.46 2afpA3 TYR 21 H 0.24 0.26 0.21 -0.55 8.29 8.45 2afpA3 TYR 21 HA 0.08 0.12 0.66 -0.75 4.56 4.67 2afpA3 TYR 21 HB2 0.19 0.10 -0.08 -0.04 3.06 3.23 2afpA3 TYR 21 HB3 0.12 -0.05 -0.06 -0.04 2.98 2.95 2afpA3 TYR 21 HD2 0.04 -0.07 -0.10 -0.04 7.15 6.99 2afpA3 TYR 21 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 2afpA3 GLU 22 H -0.95 0.40 0.27 -0.55 8.60 7.78 2afpA3 GLU 22 HA -0.20 0.17 0.85 -0.75 4.29 4.36 2afpA3 GLU 22 HB2 -0.24 -0.06 0.08 -0.04 2.09 1.83 2afpA3 GLU 22 HB3 -0.17 -0.16 0.18 -0.04 1.99 1.80 2afpA3 GLU 22 HG2 -0.18 0.20 -0.28 -0.04 2.34 2.04 2afpA3 GLU 22 HG3 -0.16 -0.02 -0.41 -0.04 2.34 1.71 2afpA3 THR 23 H -0.15 -0.02 0.20 -0.55 8.28 7.76 2afpA3 THR 23 HA -0.13 0.23 0.83 -0.75 4.39 4.58 2afpA3 THR 23 HB 0.00 0.01 -0.00 -0.04 4.32 4.29 2afpA3 THR 23 HG23 0.11 0.01 -0.22 -0.04 1.22 1.08 2afpA3 THR 24 H -0.07 -0.06 0.15 -0.55 8.28 7.76 2afpA3 THR 24 HA -0.02 0.03 0.35 -0.75 4.39 4.00 2afpA3 THR 24 HB -0.05 0.01 -0.06 -0.04 4.32 4.18 2afpA3 THR 24 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 2afpA3 ALA 25 H -0.01 0.07 0.10 -0.55 8.40 8.02 2afpA3 ALA 25 HA 0.03 0.04 -0.05 -0.75 4.34 3.61 2afpA3 ALA 25 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.41 2afpA3 MET 26 H 0.07 0.83 -0.03 -0.55 8.47 8.79 2afpA3 MET 26 HA 0.00 0.01 0.82 -0.75 4.52 4.59 2afpA3 MET 26 HB2 -0.02 0.07 0.00 -0.04 2.15 2.16 2afpA3 MET 26 HB3 -0.07 -0.22 -0.19 -0.04 2.03 1.51 2afpA3 MET 26 HG2 -0.03 0.01 -0.81 -0.04 2.63 1.75 2afpA3 MET 26 HG3 -0.05 0.17 -0.15 -0.04 2.56 2.48 2afpA3 MET 26 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.86 2afpA3 THR 27 H 0.02 0.11 0.11 -0.55 8.28 7.97 2afpA3 THR 27 HA 0.50 0.15 0.51 -0.75 4.39 4.79 2afpA3 THR 27 HB 0.02 -0.02 0.23 -0.04 4.32 4.52 2afpA3 THR 27 HG23 -0.14 -0.09 0.00 -0.04 1.22 0.95 2afpA3 TRP 28 H -0.10 -0.13 0.14 -0.55 7.97 7.33 2afpA3 TRP 28 HA -0.49 0.12 0.50 -0.75 4.62 3.99 2afpA3 TRP 28 HB2 -1.24 0.15 -0.54 -0.04 3.23 1.56 2afpA3 TRP 28 HB3 -0.46 -0.00 -0.01 -0.04 3.23 2.72 2afpA3 TRP 28 HD1 -1.38 0.06 0.07 -0.04 7.22 5.93 2afpA3 TRP 28 HE1 0.06 -0.05 -0.01 -0.04 10.20 10.16 2afpA3 TRP 28 HE3 -0.16 -0.06 -0.32 -0.04 7.59 7.01 2afpA3 TRP 28 HZ2 -0.02 0.05 0.01 -0.04 7.44 7.44 2afpA3 TRP 28 HZ3 -0.04 0.03 -0.06 -0.04 7.13 7.01 2afpA3 TRP 28 HH2 -0.08 0.07 0.00 -0.04 7.19 7.14 2afpA3 ALA 29 H 0.04 0.15 0.18 -0.55 8.40 8.22 2afpA3 ALA 29 HA 0.16 0.17 0.42 -0.75 4.34 4.33 2afpA3 ALA 29 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2afpA3 LEU 30 H -0.02 -0.21 -0.18 -0.55 8.37 7.40 2afpA3 LEU 30 HA -0.02 0.27 0.72 -0.75 4.35 4.57 2afpA3 LEU 30 HB2 -0.04 -0.11 0.03 -0.04 1.64 1.48 2afpA3 LEU 30 HB3 -0.03 0.11 0.02 -0.04 1.64 1.69 2afpA3 LEU 30 HG -0.01 -0.17 -0.10 -0.04 1.64 1.32 2afpA3 LEU 30 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2afpA3 LEU 30 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 2afpA3 ALA 31 H -0.12 -0.25 -0.35 -0.55 8.40 7.14 2afpA3 ALA 31 HA -0.14 0.15 0.33 -0.75 4.34 3.93 2afpA3 ALA 31 HB3 -0.30 0.04 -0.19 -0.04 1.41 0.92 2afpA3 GLU 32 H -0.52 0.21 0.03 -0.55 8.60 7.78 2afpA3 GLU 32 HA -0.31 0.06 0.26 -0.75 4.29 3.53 2afpA3 GLU 32 HB2 -1.75 -0.02 0.11 -0.04 2.09 0.38 2afpA3 GLU 32 HB3 -0.15 0.05 0.02 -0.04 1.99 1.87 2afpA3 GLU 32 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.23 2afpA3 GLU 32 HG3 -0.26 0.01 -0.01 -0.04 2.34 2.04 2afpA3 THR 33 H -0.02 0.19 -0.45 -0.55 8.28 7.45 2afpA3 THR 33 HA 0.04 0.04 0.27 -0.75 4.39 3.99 2afpA3 THR 33 HB 0.05 0.09 0.10 -0.04 4.32 4.52 2afpA3 THR 33 HG23 -0.02 -0.07 -0.14 -0.04 1.22 0.95 2afpA3 ASN 34 H -0.07 0.30 -0.55 -0.55 8.53 7.66 2afpA3 ASN 34 HA -0.05 0.02 0.41 -0.75 4.76 4.37 2afpA3 ASN 34 HB2 -0.08 0.10 0.14 -0.04 2.88 3.00 2afpA3 ASN 34 HB3 -0.11 0.05 0.11 -0.04 2.79 2.81 2afpA3 ASN 34 HD21 -0.06 -0.00 0.03 -0.04 7.03 6.95 2afpA3 ASN 34 HD22 -0.08 -0.03 -0.00 -0.04 7.74 7.58 2afpA3 CYS 35 H -0.10 0.32 -0.11 -0.55 8.50 8.06 2afpA3 CYS 35 HA -0.07 0.22 0.32 -0.75 4.58 4.29 2afpA3 CYS 35 HB2 -0.11 -0.00 -0.08 -0.04 2.97 2.74 2afpA3 CYS 35 HB3 -0.06 -0.03 -0.38 -0.04 2.97 2.45 2afpA3 MET 36 H -0.05 0.29 -0.86 -0.55 8.47 7.31 2afpA3 MET 36 HA -0.11 0.02 0.23 -0.75 4.52 3.91 2afpA3 MET 36 HB2 0.03 -0.08 0.04 -0.04 2.15 2.10 2afpA3 MET 36 HB3 0.00 0.13 0.06 -0.04 2.03 2.18 2afpA3 MET 36 HG2 0.05 -0.07 -0.03 -0.04 2.63 2.55 2afpA3 MET 36 HG3 0.02 0.00 -0.10 -0.04 2.56 2.44 2afpA3 MET 36 HE3 0.10 -0.01 0.02 -0.04 2.10 2.16 2afpA3 LYS 37 H -0.03 0.35 -0.35 -0.55 8.42 7.84 2afpA3 LYS 37 HA -0.00 0.04 0.51 -0.75 4.32 4.11 2afpA3 LYS 37 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 2afpA3 LYS 37 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 2afpA3 LYS 37 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2afpA3 LYS 37 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 2afpA3 LYS 37 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2afpA3 LYS 37 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2afpA3 LYS 37 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2afpA3 LYS 37 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2afpA3 LEU 38 H -0.01 0.23 -0.06 -0.55 8.37 7.98 2afpA3 LEU 38 HA 0.10 0.08 0.80 -0.75 4.35 4.57 2afpA3 LEU 38 HB2 0.20 -0.05 -0.02 -0.04 1.64 1.72 2afpA3 LEU 38 HB3 0.08 0.05 -0.13 -0.04 1.64 1.59 2afpA3 LEU 38 HG -0.03 0.04 0.13 -0.04 1.64 1.74 2afpA3 LEU 38 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.65 2afpA3 LEU 38 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 2afpA3 GLY 39 H 0.23 0.07 0.11 -0.55 8.43 8.29 2afpA3 GLY 39 HA2 0.63 -0.06 0.15 -0.51 4.01 4.22 2afpA3 GLY 39 HA3 0.17 0.17 0.74 -0.51 4.01 4.58 2afpA3 GLY 40 H 0.04 0.06 0.01 -0.55 8.43 8.00 2afpA3 GLY 40 HA2 -0.07 -0.02 0.38 -0.51 4.01 3.79 2afpA3 GLY 40 HA3 0.02 0.11 0.65 -0.51 4.01 4.29 2afpA3 HIS 41 H 0.06 0.50 0.39 -0.55 8.41 8.82 2afpA3 HIS 41 HA -0.04 0.06 0.35 -0.75 4.63 4.24 2afpA3 HIS 41 HB2 0.02 -0.06 -0.17 -0.04 3.26 3.01 2afpA3 HIS 41 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2afpA3 HIS 41 HD2 -0.03 -0.12 0.04 -0.04 6.97 6.81 2afpA3 HIS 41 HE1 0.06 -0.06 0.00 -0.04 7.75 7.71 2afpA3 LEU 42 H 0.04 0.06 0.13 -0.55 8.37 8.05 2afpA3 LEU 42 HA -0.06 0.33 0.56 -0.75 4.35 4.42 2afpA3 LEU 42 HB2 -0.00 0.17 0.10 -0.04 1.64 1.86 2afpA3 LEU 42 HB3 -0.05 0.18 -0.05 -0.04 1.64 1.68 2afpA3 LEU 42 HG -0.45 -0.09 0.08 -0.04 1.64 1.14 2afpA3 LEU 42 HD13 -0.67 -0.05 -0.20 -0.04 0.93 -0.02 2afpA3 LEU 42 HD23 -0.35 0.01 0.02 -0.04 0.89 0.53 2afpA3 ALA 43 H -0.02 0.16 0.07 -0.55 8.40 8.05 2afpA3 ALA 43 HA -0.06 0.13 0.61 -0.75 4.34 4.27 2afpA3 ALA 43 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 2afpA3 SER 44 H -0.20 0.01 0.13 -0.55 8.46 7.86 2afpA3 SER 44 HA -0.25 0.16 0.48 -0.75 4.49 4.13 2afpA3 SER 44 HB2 -0.33 0.03 0.07 -0.04 3.95 3.68 2afpA3 SER 44 HB3 -0.34 -0.02 0.14 -0.04 3.93 3.66 2afpA3 ILE 45 H -0.21 -0.01 0.08 -0.55 8.25 7.56 2afpA3 ILE 45 HA -0.17 -0.05 0.30 -0.75 4.18 3.51 2afpA3 ILE 45 HB -0.13 -0.22 0.00 -0.04 1.89 1.50 2afpA3 ILE 45 HD13 -0.54 0.01 -0.15 -0.04 0.88 0.16 2afpA3 ILE 45 HG12 -0.43 -0.04 -0.73 -0.04 1.49 0.25 2afpA3 ILE 45 HG13 -0.74 0.22 -0.20 -0.04 1.21 0.45 2afpA3 ILE 45 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 2afpA3 HIS 46 H -0.02 -0.02 0.07 -0.55 8.41 7.89 2afpA3 HIS 46 HA -0.05 0.26 0.73 -0.75 4.63 4.81 2afpA3 HIS 46 HB2 -0.02 -0.15 0.07 -0.04 3.26 3.12 2afpA3 HIS 46 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 2afpA3 HIS 46 HD2 -0.07 -0.09 -0.12 -0.04 6.97 6.65 2afpA3 HIS 46 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.65 2afpA3 SER 47 H 0.18 0.02 0.16 -0.55 8.46 8.28 2afpA3 SER 47 HA 0.20 0.24 0.52 -0.75 4.49 4.69 2afpA3 SER 47 HB2 0.09 0.10 0.18 -0.04 3.95 4.28 2afpA3 SER 47 HB3 0.11 -0.18 0.13 -0.04 3.93 3.95 2afpA3 GLN 48 H 0.12 0.18 0.22 -0.55 8.47 8.44 2afpA3 GLN 48 HA 0.30 0.25 0.69 -0.75 4.36 4.84 2afpA3 GLN 48 HB2 0.04 0.06 0.13 -0.04 2.15 2.33 2afpA3 GLN 48 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 2afpA3 GLN 48 HG2 0.10 -0.04 0.04 -0.04 2.40 2.45 2afpA3 GLN 48 HG3 0.04 0.06 0.07 -0.04 2.39 2.52 2afpA3 GLN 48 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 2afpA3 GLN 48 HE22 -0.04 -0.01 0.03 -0.04 7.69 7.62 2afpA3 GLU 49 H 0.11 0.06 0.07 -0.55 8.60 8.30 2afpA3 GLU 49 HA 0.11 0.17 0.42 -0.75 4.29 4.23 2afpA3 GLU 49 HB2 0.06 -0.06 0.07 -0.04 2.09 2.12 2afpA3 GLU 49 HB3 0.07 0.11 0.03 -0.04 1.99 2.16 2afpA3 GLU 49 HG2 0.06 0.07 0.05 -0.04 2.34 2.47 2afpA3 GLU 49 HG3 0.06 -0.08 0.11 -0.04 2.34 2.39 2afpA3 GLU 50 H 0.13 0.00 -0.50 -0.55 8.60 7.69 2afpA3 GLU 50 HA 0.08 0.13 0.38 -0.75 4.29 4.13 2afpA3 GLU 50 HB2 0.09 0.07 0.01 -0.04 2.09 2.22 2afpA3 GLU 50 HB3 0.01 0.08 0.02 -0.04 1.99 2.05 2afpA3 GLU 50 HG2 -0.04 0.10 0.02 -0.04 2.34 2.38 2afpA3 GLU 50 HG3 0.04 -0.09 0.05 -0.04 2.34 2.30 2afpA3 HIS 51 H 0.29 0.15 -0.55 -0.55 8.41 7.76 2afpA3 HIS 51 HA 0.16 0.07 0.36 -0.75 4.63 4.47 2afpA3 HIS 51 HB2 0.37 -0.02 0.16 -0.04 3.26 3.73 2afpA3 HIS 51 HB3 0.17 0.09 0.08 -0.04 3.20 3.50 2afpA3 HIS 51 HD2 0.39 -0.01 -0.00 -0.04 6.97 7.30 2afpA3 HIS 51 HE1 0.22 0.01 -0.05 -0.04 7.75 7.89 2afpA3 SER 52 H 0.23 0.29 -0.27 -0.55 8.46 8.17 2afpA3 SER 52 HA 0.11 0.04 0.35 -0.75 4.49 4.23 2afpA3 SER 52 HB2 0.11 -0.05 0.14 -0.04 3.95 4.10 2afpA3 SER 52 HB3 0.15 0.18 0.11 -0.04 3.93 4.33 2afpA3 PHE 53 H 0.30 0.26 -0.48 -0.55 8.34 7.86 2afpA3 PHE 53 HA 0.02 0.04 0.42 -0.75 4.62 4.34 2afpA3 PHE 53 HB2 0.04 -0.07 0.16 -0.04 3.15 3.24 2afpA3 PHE 53 HB3 0.03 0.08 0.06 -0.04 3.06 3.18 2afpA3 PHE 53 HD2 0.02 0.00 -0.05 -0.04 7.28 7.21 2afpA3 PHE 53 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.32 2afpA3 PHE 53 HZ -0.06 0.04 -0.06 -0.04 7.32 7.20 2afpA3 ILE 54 H 0.23 0.36 -0.13 -0.55 8.25 8.16 2afpA3 ILE 54 HA 0.05 0.12 0.51 -0.75 4.18 4.10 2afpA3 ILE 54 HB 0.03 0.06 0.11 -0.04 1.89 2.05 2afpA3 ILE 54 HD13 -0.24 -0.03 -0.05 -0.04 0.88 0.52 2afpA3 ILE 54 HG12 0.16 -0.04 0.19 -0.04 1.49 1.76 2afpA3 ILE 54 HG13 0.32 0.15 -0.08 -0.04 1.21 1.56 2afpA3 ILE 54 HG23 0.08 0.00 -0.02 -0.04 0.93 0.95 2afpA3 GLN 55 H 0.11 0.22 -0.47 -0.55 8.47 7.79 2afpA3 GLN 55 HA 0.05 0.25 0.93 -0.75 4.36 4.83 2afpA3 GLN 55 HB2 0.10 -0.03 -0.01 -0.04 2.15 2.17 2afpA3 GLN 55 HB3 0.12 0.09 0.00 -0.04 2.02 2.19 2afpA3 GLN 55 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 2afpA3 GLN 55 HG3 0.00 -0.06 -0.04 -0.04 2.39 2.26 2afpA3 GLN 55 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 2afpA3 GLN 55 HE22 0.00 -0.02 -0.08 -0.04 7.69 7.56 2afpA3 THR 56 H -0.01 0.41 0.05 -0.55 8.28 8.18 2afpA3 THR 56 HA -0.02 0.06 0.50 -0.75 4.39 4.17 2afpA3 THR 56 HB -0.12 0.02 0.12 -0.04 4.32 4.30 2afpA3 THR 56 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 2afpA3 LEU 57 H -0.12 0.13 -0.20 -0.55 8.37 7.62 2afpA3 LEU 57 HA -0.09 0.17 0.81 -0.75 4.35 4.49 2afpA3 LEU 57 HB2 -0.23 0.11 -0.04 -0.04 1.64 1.44 2afpA3 LEU 57 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.39 2afpA3 LEU 57 HG -0.31 -0.10 -0.21 -0.04 1.64 0.99 2afpA3 LEU 57 HD13 -0.75 0.00 -0.02 -0.04 0.93 0.12 2afpA3 LEU 57 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 2afpA3 ASN 58 H -0.04 -0.05 -0.43 -0.55 8.53 7.46 2afpA3 ASN 58 HA -0.01 0.29 0.34 -0.75 4.76 4.63 2afpA3 ASN 58 HB2 -0.02 0.03 0.09 -0.04 2.88 2.95 2afpA3 ASN 58 HB3 -0.03 -0.01 0.03 -0.04 2.79 2.73 2afpA3 ASN 58 HD21 -0.01 0.06 -0.11 -0.04 7.03 6.93 2afpA3 ASN 58 HD22 -0.01 -0.05 -0.21 -0.04 7.74 7.42 2afpA3 ALA 59 H -0.00 0.38 0.38 -0.55 8.40 8.62 2afpA3 ALA 59 HA 0.02 -0.08 0.40 -0.75 4.34 3.94 2afpA3 ALA 59 HB3 0.13 -0.03 -0.08 -0.04 1.41 1.39 2afpA3 GLY 60 H -0.07 0.01 0.04 -0.55 8.43 7.87 2afpA3 GLY 60 HA2 -0.37 -0.02 0.31 -0.51 4.01 3.43 2afpA3 GLY 60 HA3 -0.23 -0.10 0.47 -0.51 4.01 3.65 2afpA3 VAL 61 H -0.58 0.01 0.23 -0.55 8.24 7.36 2afpA3 VAL 61 HA -0.32 0.15 0.66 -0.75 4.13 3.86 2afpA3 VAL 61 HB -0.58 0.10 0.08 -0.04 2.12 1.68 2afpA3 VAL 61 HG13 -0.60 -0.02 -0.02 -0.04 0.97 0.29 2afpA3 VAL 61 HG23 -0.45 -0.01 0.01 -0.04 0.95 0.45 2afpA3 VAL 62 H -0.37 0.02 0.03 -0.55 8.24 7.37 2afpA3 VAL 62 HA -0.13 0.26 0.87 -0.75 4.13 4.37 2afpA3 VAL 62 HB -0.19 -0.08 0.15 -0.04 2.12 1.95 2afpA3 VAL 62 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 2afpA3 VAL 62 HG23 -0.07 0.04 -0.16 -0.04 0.95 0.72 2afpA3 TRP 63 H -0.07 0.29 0.06 -0.55 7.97 7.71 2afpA3 TRP 63 HA -0.01 -0.05 0.43 -0.75 4.62 4.23 2afpA3 TRP 63 HB2 -0.21 -0.04 0.15 -0.04 3.23 3.10 2afpA3 TRP 63 HB3 -0.03 -0.06 0.11 -0.04 3.23 3.20 2afpA3 TRP 63 HD1 -0.08 0.10 0.19 -0.04 7.22 7.38 2afpA3 TRP 63 HE1 0.05 -0.17 0.30 -0.04 10.20 10.34 2afpA3 TRP 63 HE3 0.34 -0.01 0.05 -0.04 7.59 7.93 2afpA3 TRP 63 HZ2 0.11 -0.18 -0.04 -0.04 7.44 7.29 2afpA3 TRP 63 HZ3 0.16 0.28 0.02 -0.04 7.13 7.56 2afpA3 TRP 63 HH2 0.11 -0.23 0.01 -0.04 7.19 7.04 2afpA3 ILE 64 H 0.44 0.02 0.29 -0.55 8.25 8.45 2afpA3 ILE 64 HA -0.03 0.36 0.88 -0.75 4.18 4.63 2afpA3 ILE 64 HB -0.30 0.10 -0.03 -0.04 1.89 1.61 2afpA3 ILE 64 HD13 -0.78 -0.02 -0.01 -0.04 0.88 0.03 2afpA3 ILE 64 HG12 -0.43 -0.18 -0.17 -0.04 1.49 0.67 2afpA3 ILE 64 HG13 -0.29 0.20 0.04 -0.04 1.21 1.12 2afpA3 ILE 64 HG23 -0.30 -0.01 0.07 -0.04 0.93 0.65 2afpA3 GLY 65 H 0.52 0.21 0.31 -0.55 8.43 8.93 2afpA3 GLY 65 HA2 0.78 0.03 0.32 -0.51 4.01 4.63 2afpA3 GLY 65 HA3 0.38 0.06 0.79 -0.51 4.01 4.73 2afpA3 GLY 66 H 0.27 0.18 -0.05 -0.55 8.43 8.28 2afpA3 GLY 66 HA2 0.13 0.25 0.38 -0.51 4.01 4.26 2afpA3 GLY 66 HA3 0.18 0.04 0.56 -0.51 4.01 4.28 2afpA3 SER 67 H 0.44 0.20 0.20 -0.55 8.46 8.75 2afpA3 SER 67 HA 0.08 0.25 0.70 -0.75 4.49 4.76 2afpA3 SER 67 HB2 -0.12 -0.02 -0.04 -0.04 3.95 3.72 2afpA3 SER 67 HB3 -0.27 0.06 -0.10 -0.04 3.93 3.58 2afpA3 ALA 68 H -0.27 0.35 0.14 -0.55 8.40 8.08 2afpA3 ALA 68 HA -0.27 0.03 0.71 -0.75 4.34 4.06 2afpA3 ALA 68 HB3 -1.59 0.05 0.07 -0.04 1.41 -0.10 2afpA3 CYS 69 H -0.21 0.15 0.12 -0.55 8.50 8.01 2afpA3 CYS 69 HA -0.22 0.34 0.86 -0.75 4.58 4.81 2afpA3 CYS 69 HB2 -0.12 -0.02 0.09 -0.04 2.97 2.87 2afpA3 CYS 69 HB3 -0.11 0.05 0.20 -0.04 2.97 3.07 2afpA3 LEU 70 H -0.24 0.02 -0.00 -0.55 8.37 7.59 2afpA3 LEU 70 HA -0.10 0.25 0.94 -0.75 4.35 4.68 2afpA3 LEU 70 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 2afpA3 LEU 70 HB3 -0.10 -0.02 0.09 -0.04 1.64 1.57 2afpA3 LEU 70 HG -0.06 0.06 0.12 -0.04 1.64 1.72 2afpA3 LEU 70 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 2afpA3 LEU 70 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2afpA3 GLN 71 H -0.22 0.08 0.19 -0.55 8.47 7.97 2afpA3 GLN 71 HA -0.11 0.23 0.73 -0.75 4.36 4.46 2afpA3 GLN 71 HB2 -0.08 0.02 -0.03 -0.04 2.15 2.02 2afpA3 GLN 71 HB3 -0.05 -0.10 -0.03 -0.04 2.02 1.80 2afpA3 GLN 71 HG2 -0.06 0.23 -0.25 -0.04 2.40 2.28 2afpA3 GLN 71 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.26 2afpA3 GLN 71 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2afpA3 GLN 71 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2afpA3 ALA 72 H -0.07 0.22 0.06 -0.55 8.40 8.06 2afpA3 ALA 72 HA -0.22 0.25 0.75 -0.75 4.34 4.37 2afpA3 ALA 72 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2afpA3 GLY 73 H -0.02 0.02 -0.58 -0.55 8.43 7.30 2afpA3 GLY 73 HA2 0.24 0.13 0.39 -0.51 4.01 4.26 2afpA3 GLY 73 HA3 0.10 0.07 0.32 -0.51 4.01 3.98 2afpA3 ALA 74 H 0.18 0.14 -0.13 -0.55 8.40 8.05 2afpA3 ALA 74 HA 0.13 0.23 0.76 -0.75 4.34 4.71 2afpA3 ALA 74 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2afpA3 TRP 75 H 0.39 0.27 0.01 -0.55 7.97 8.09 2afpA3 TRP 75 HA -0.03 0.12 0.45 -0.75 4.62 4.40 2afpA3 TRP 75 HB2 -0.06 0.00 0.29 -0.04 3.23 3.42 2afpA3 TRP 75 HB3 -0.06 0.18 0.05 -0.04 3.23 3.37 2afpA3 TRP 75 HD1 -0.06 -0.26 -0.19 -0.04 7.22 6.67 2afpA3 TRP 75 HE1 -0.10 0.04 -0.25 -0.04 10.20 9.86 2afpA3 TRP 75 HE3 -0.10 -0.12 -0.24 -0.04 7.59 7.09 2afpA3 TRP 75 HZ2 -0.17 -0.02 -0.07 -0.04 7.44 7.13 2afpA3 TRP 75 HZ3 -0.12 0.09 -0.18 -0.04 7.13 6.87 2afpA3 TRP 75 HH2 -0.20 -0.10 -0.07 -0.04 7.19 6.78 2afpA3 THR 76 H 0.06 0.24 0.24 -0.55 8.28 8.27 2afpA3 THR 76 HA -0.36 0.17 0.75 -0.75 4.39 4.19 2afpA3 THR 76 HB -0.01 -0.13 0.12 -0.04 4.32 4.25 2afpA3 THR 76 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.13 2afpA3 TRP 77 H 0.01 0.05 0.15 -0.55 7.97 7.63 2afpA3 TRP 77 HA -0.29 0.22 0.52 -0.75 4.62 4.32 2afpA3 TRP 77 HB2 -0.12 0.02 0.16 -0.04 3.23 3.25 2afpA3 TRP 77 HB3 -0.06 -0.12 0.07 -0.04 3.23 3.08 2afpA3 TRP 77 HD1 -0.04 0.03 0.02 -0.04 7.22 7.18 2afpA3 TRP 77 HE1 0.06 0.02 -0.00 -0.04 10.20 10.24 2afpA3 TRP 77 HE3 -0.07 -0.02 -0.21 -0.04 7.59 7.25 2afpA3 TRP 77 HZ2 0.25 0.04 -0.06 -0.04 7.44 7.64 2afpA3 TRP 77 HZ3 0.07 0.44 -0.07 -0.04 7.13 7.53 2afpA3 TRP 77 HH2 -0.04 0.07 -0.22 -0.04 7.19 6.96 2afpA3 SER 78 H 0.32 0.19 0.01 -0.55 8.46 8.44 2afpA3 SER 78 HA 0.25 -0.18 0.51 -0.75 4.49 4.31 2afpA3 SER 78 HB2 0.04 0.18 0.05 -0.04 3.95 4.18 2afpA3 SER 78 HB3 -0.02 -0.01 -0.39 -0.04 3.93 3.48 2afpA3 ASP 79 H 0.06 -0.01 -0.20 -0.55 8.40 7.70 2afpA3 ASP 79 HA 0.05 0.16 0.50 -0.75 4.63 4.59 2afpA3 ASP 79 HB2 0.01 0.05 -0.29 -0.04 2.71 2.44 2afpA3 ASP 79 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2afpA3 GLY 80 H 0.12 -0.05 -0.19 -0.55 8.43 7.76 2afpA3 GLY 80 HA2 0.08 -0.09 0.41 -0.51 4.01 3.90 2afpA3 GLY 80 HA3 0.05 0.21 0.53 -0.51 4.01 4.29 2afpA3 THR 81 H 0.12 0.20 0.17 -0.55 8.28 8.22 2afpA3 THR 81 HA 0.06 0.17 0.39 -0.75 4.39 4.25 2afpA3 THR 81 HB -0.02 0.29 -0.01 -0.04 4.32 4.54 2afpA3 THR 81 HG23 0.06 -0.08 -0.15 -0.04 1.22 1.01 2afpA3 PRO 82 HA 0.08 0.11 0.52 -0.51 4.44 4.64 2afpA3 PRO 82 HB2 0.06 0.09 0.21 -0.04 2.28 2.60 2afpA3 PRO 82 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2afpA3 PRO 82 HG2 0.06 0.07 -0.03 -0.04 2.03 2.09 2afpA3 PRO 82 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2afpA3 PRO 82 HD2 0.06 0.12 0.03 -0.04 3.68 3.84 2afpA3 PRO 82 HD3 0.05 0.12 0.13 -0.04 3.65 3.92 2afpA3 MET 83 H 0.23 0.13 -0.74 -0.55 8.47 7.54 2afpA3 MET 83 HA 0.32 -0.04 0.30 -0.75 4.52 4.36 2afpA3 MET 83 HB2 0.13 0.13 -0.30 -0.04 2.15 2.07 2afpA3 MET 83 HB3 0.16 0.01 -0.03 -0.04 2.03 2.13 2afpA3 MET 83 HG2 0.27 0.03 -0.03 -0.04 2.63 2.86 2afpA3 MET 83 HG3 0.27 -0.04 -0.02 -0.04 2.56 2.73 2afpA3 MET 83 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2afpA3 ASN 84 H 0.10 0.13 0.06 -0.55 8.53 8.27 2afpA3 ASN 84 HA 0.12 0.20 0.84 -0.75 4.76 5.16 2afpA3 ASN 84 HB2 0.31 -0.01 0.04 -0.04 2.88 3.18 2afpA3 ASN 84 HB3 0.11 0.00 -0.11 -0.04 2.79 2.75 2afpA3 ASN 84 HD21 -0.24 0.07 -0.05 -0.04 7.03 6.77 2afpA3 ASN 84 HD22 -0.19 0.01 -0.20 -0.04 7.74 7.32 2afpA3 PHE 85 H 0.22 0.09 0.08 -0.55 8.34 8.18 2afpA3 PHE 85 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 2afpA3 PHE 85 HB2 -0.18 0.19 -0.16 -0.04 3.15 2.96 2afpA3 PHE 85 HB3 -0.18 0.00 0.12 -0.04 3.06 2.95 2afpA3 PHE 85 HD2 0.03 -0.09 -0.05 -0.04 7.28 7.13 2afpA3 PHE 85 HE2 0.08 -0.02 0.01 -0.04 7.38 7.42 2afpA3 PHE 85 HZ 0.06 0.19 -0.21 -0.04 7.32 7.33 2afpA3 ARG 86 H -0.05 0.04 0.04 -0.55 8.46 7.93 2afpA3 ARG 86 HA 0.12 0.26 0.85 -0.75 4.34 4.82 2afpA3 ARG 86 HB2 0.01 0.03 0.05 -0.04 1.90 1.96 2afpA3 ARG 86 HB3 0.11 -0.02 0.12 -0.04 1.80 1.98 2afpA3 ARG 86 HG2 0.10 0.10 -0.38 -0.04 1.67 1.45 2afpA3 ARG 86 HG3 0.03 -0.16 -0.44 -0.04 1.67 1.06 2afpA3 ARG 86 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 2afpA3 ARG 86 HD3 0.08 0.11 -0.11 -0.04 3.22 3.27 2afpA3 SER 87 H -0.03 0.20 0.10 -0.55 8.46 8.18 2afpA3 SER 87 HA -0.10 0.04 0.36 -0.75 4.49 4.04 2afpA3 SER 87 HB2 -0.03 -0.09 -0.17 -0.04 3.95 3.61 2afpA3 SER 87 HB3 0.01 0.11 0.30 -0.04 3.93 4.30 2afpA3 TRP 88 H 0.29 -0.04 -0.58 -0.55 7.97 7.09 2afpA3 TRP 88 HA 0.01 0.03 0.29 -0.75 4.62 4.20 2afpA3 TRP 88 HB2 0.11 -0.36 0.24 -0.04 3.23 3.19 2afpA3 TRP 88 HB3 -0.21 0.07 0.06 -0.04 3.23 3.11 2afpA3 TRP 88 HD1 -0.31 -0.14 0.00 -0.04 7.22 6.73 2afpA3 TRP 88 HE1 -0.07 -0.03 -0.03 -0.04 10.20 10.03 2afpA3 TRP 88 HE3 0.17 -0.12 -0.02 -0.04 7.59 7.58 2afpA3 TRP 88 HZ2 0.09 -0.02 -0.04 -0.04 7.44 7.43 2afpA3 TRP 88 HZ3 0.13 0.01 -0.26 -0.04 7.13 6.97 2afpA3 TRP 88 HH2 0.11 0.18 -0.02 -0.04 7.19 7.43 2afpA3 CYS 89 H 0.58 -0.05 0.11 -0.55 8.50 8.60 2afpA3 CYS 89 HA -0.11 0.10 0.32 -0.75 4.58 4.14 2afpA3 CYS 89 HB2 0.52 0.10 -0.02 -0.04 2.97 3.54 2afpA3 CYS 89 HB3 0.09 -0.07 0.08 -0.04 2.97 3.02 2afpA3 SER 90 H -0.18 0.17 0.05 -0.55 8.46 7.95 2afpA3 SER 90 HA -0.78 0.16 0.84 -0.75 4.49 3.96 2afpA3 SER 90 HB2 -0.20 -0.02 0.09 -0.04 3.95 3.78 2afpA3 SER 90 HB3 -0.17 -0.02 -0.01 -0.04 3.93 3.69 2afpA3 THR 91 H -0.05 0.32 0.06 -0.55 8.28 8.06 2afpA3 THR 91 HA 0.07 0.10 0.50 -0.75 4.39 4.31 2afpA3 THR 91 HB 0.29 -0.02 -0.17 -0.04 4.32 4.38 2afpA3 THR 91 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 2afpA3 LYS 92 H 0.11 0.15 -0.03 -0.55 8.42 8.09 2afpA3 LYS 92 HA 0.16 0.02 0.37 -0.75 4.32 4.12 2afpA3 LYS 92 HB2 0.16 0.10 -0.42 -0.04 1.87 1.67 2afpA3 LYS 92 HB3 0.10 0.02 -0.06 -0.04 1.79 1.82 2afpA3 LYS 92 HG2 0.15 -0.09 0.10 -0.04 1.46 1.57 2afpA3 LYS 92 HG3 0.22 0.08 0.14 -0.04 1.46 1.86 2afpA3 LYS 92 HD2 0.13 -0.00 -0.00 -0.04 1.69 1.77 2afpA3 LYS 92 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 2afpA3 LYS 92 HE2 0.11 -0.07 -0.03 -0.04 2.99 2.95 2afpA3 LYS 92 HE3 0.11 0.06 0.01 -0.04 2.99 3.12 2afpA3 PRO 93 HA 0.04 0.10 0.54 -0.51 4.44 4.61 2afpA3 PRO 93 HB2 0.03 0.06 0.24 -0.04 2.28 2.57 2afpA3 PRO 93 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2afpA3 PRO 93 HG2 0.03 0.07 0.06 -0.04 2.03 2.16 2afpA3 PRO 93 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 2afpA3 PRO 93 HD2 0.06 -0.00 0.06 -0.04 3.68 3.76 2afpA3 PRO 93 HD3 0.07 0.17 0.03 -0.04 3.65 3.88 2afpA3 ASP 94 H 0.05 0.34 -0.23 -0.55 8.40 8.01 2afpA3 ASP 94 HA 0.02 0.14 0.41 -0.75 4.63 4.44 2afpA3 ASP 94 HB2 0.05 -0.13 -0.26 -0.04 2.71 2.33 2afpA3 ASP 94 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 2afpA3 ASP 95 H 0.02 0.08 0.02 -0.55 8.40 7.97 2afpA3 ASP 95 HA 0.01 0.19 0.58 -0.75 4.63 4.66 2afpA3 ASP 95 HB2 0.04 -0.04 -0.03 -0.04 2.71 2.64 2afpA3 ASP 95 HB3 0.01 -0.02 -0.22 -0.04 2.70 2.43 2afpA3 VAL 96 H -0.00 0.22 0.10 -0.55 8.24 8.01 2afpA3 VAL 96 HA -0.09 0.08 0.36 -0.75 4.13 3.73 2afpA3 VAL 96 HB -0.04 0.13 0.10 -0.04 2.12 2.27 2afpA3 VAL 96 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 2afpA3 VAL 96 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.78 2afpA3 LEU 97 H -0.05 0.38 0.39 -0.55 8.37 8.54 2afpA3 LEU 97 HA -0.11 0.15 0.45 -0.75 4.35 4.09 2afpA3 LEU 97 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.63 2afpA3 LEU 97 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.53 2afpA3 LEU 97 HG -0.05 -0.01 0.00 -0.04 1.64 1.54 2afpA3 LEU 97 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 2afpA3 LEU 97 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 2afpA3 ALA 98 H -0.03 0.33 -0.35 -0.55 8.40 7.80 2afpA3 ALA 98 HA -0.01 0.09 0.33 -0.75 4.34 4.00 2afpA3 ALA 98 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2afpA3 ALA 99 H -0.05 0.22 -1.06 -0.55 8.40 6.96 2afpA3 ALA 99 HA 0.02 0.02 0.15 -0.75 4.34 3.77 2afpA3 ALA 99 HB3 0.03 -0.06 -0.45 -0.04 1.41 0.89 2afpA3 CYS 100 H 0.02 0.36 0.23 -0.55 8.50 8.56 2afpA3 CYS 100 HA -0.29 0.46 1.00 -0.75 4.58 5.00 2afpA3 CYS 100 HB2 -0.06 0.14 0.03 -0.04 2.97 3.04 2afpA3 CYS 100 HB3 -0.13 -0.15 -0.10 -0.04 2.97 2.54 2afpA3 CYS 101 H 0.09 0.12 -0.04 -0.55 8.50 8.12 2afpA3 CYS 101 HA 0.17 0.46 0.86 -0.75 4.58 5.31 2afpA3 CYS 101 HB2 0.34 -0.18 0.12 -0.04 2.97 3.21 2afpA3 CYS 101 HB3 0.26 0.05 0.08 -0.04 2.97 3.32 2afpA3 MET 102 H 0.40 0.33 0.04 -0.55 8.47 8.69 2afpA3 MET 102 HA 0.20 -0.30 0.49 -0.75 4.52 4.15 2afpA3 MET 102 HB2 0.15 0.04 0.10 -0.04 2.15 2.40 2afpA3 MET 102 HB3 -0.16 0.02 0.08 -0.04 2.03 1.94 2afpA3 MET 102 HG2 0.10 -0.13 -0.00 -0.04 2.63 2.55 2afpA3 MET 102 HG3 -0.20 0.00 -0.04 -0.04 2.56 2.28 2afpA3 MET 102 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.94 2afpA3 GLN 103 H 0.06 0.15 0.26 -0.55 8.47 8.39 2afpA3 GLN 103 HA -0.03 0.21 0.90 -0.75 4.36 4.68 2afpA3 GLN 103 HB2 -0.28 0.17 0.01 -0.04 2.15 2.01 2afpA3 GLN 103 HB3 -0.47 -0.22 0.23 -0.04 2.02 1.52 2afpA3 GLN 103 HG2 -0.13 -0.01 0.07 -0.04 2.40 2.30 2afpA3 GLN 103 HG3 -1.32 -0.02 -0.05 -0.04 2.39 0.96 2afpA3 GLN 103 HE21 -0.38 0.18 -0.01 -0.04 6.97 6.72 2afpA3 GLN 103 HE22 0.01 -0.26 0.22 -0.04 7.69 7.62 2afpA3 MET 104 H -0.50 0.07 0.12 -0.55 8.47 7.60 2afpA3 MET 104 HA -0.67 0.04 0.92 -0.75 4.52 4.06 2afpA3 MET 104 HB2 -0.59 -0.01 -0.07 -0.04 2.15 1.43 2afpA3 MET 104 HB3 -0.98 0.01 -0.03 -0.04 2.03 0.98 2afpA3 MET 104 HG2 -3.46 0.04 -0.15 -0.04 2.63 -0.99 2afpA3 MET 104 HG3 -1.10 -0.15 -0.56 -0.04 2.56 0.71 2afpA3 MET 104 HE3 -0.71 0.01 -0.08 -0.04 2.10 1.28 2afpA3 THR 105 H -0.29 0.05 0.00 -0.55 8.28 7.50 2afpA3 THR 105 HA -0.18 -0.03 0.28 -0.75 4.39 3.71 2afpA3 THR 105 HB -0.05 -0.01 -0.07 -0.04 4.32 4.16 2afpA3 THR 105 HG23 0.01 -0.07 -0.42 -0.04 1.22 0.70 2afpA3 ALA 106 H -0.30 -0.13 -0.37 -0.55 8.40 7.06 2afpA3 ALA 106 HA -0.22 0.14 0.13 -0.75 4.34 3.63 2afpA3 ALA 106 HB3 -0.13 -0.00 0.02 -0.04 1.41 1.26 2afpA3 ALA 107 H -0.03 0.52 -0.36 -0.55 8.40 7.99 2afpA3 ALA 107 HA 0.13 -0.01 0.17 -0.75 4.34 3.88 2afpA3 ALA 107 HB3 0.12 0.00 -0.06 -0.04 1.41 1.43 2afpA3 ALA 108 H 0.19 0.14 0.08 -0.55 8.40 8.27 2afpA3 ALA 108 HA 0.08 0.03 0.41 -0.75 4.34 4.10 2afpA3 ALA 108 HB3 0.04 0.06 0.03 -0.04 1.41 1.50 2afpA3 ASP 109 H 0.05 0.83 -0.20 -0.55 8.40 8.53 2afpA3 ASP 109 HA 0.05 0.18 0.80 -0.75 4.63 4.90 2afpA3 ASP 109 HB2 0.02 0.06 0.02 -0.04 2.71 2.76 2afpA3 ASP 109 HB3 0.03 -0.01 0.14 -0.04 2.70 2.81 2afpA3 GLN 110 H 0.08 -0.12 -0.36 -0.55 8.47 7.52 2afpA3 GLN 110 HA 0.07 0.19 0.82 -0.75 4.36 4.70 2afpA3 GLN 110 HB2 0.01 -0.07 0.21 -0.04 2.15 2.26 2afpA3 GLN 110 HB3 0.03 0.13 0.26 -0.04 2.02 2.40 2afpA3 GLN 110 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 2afpA3 GLN 110 HG3 0.03 0.07 0.04 -0.04 2.39 2.50 2afpA3 GLN 110 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 2afpA3 GLN 110 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.61 2afpA3 CYS 111 H 0.16 -0.14 -0.17 -0.55 8.50 7.80 2afpA3 CYS 111 HA 0.38 -0.05 0.29 -0.75 4.58 4.44 2afpA3 CYS 111 HB2 0.52 -0.30 0.24 -0.04 2.97 3.39 2afpA3 CYS 111 HB3 0.26 0.06 -0.06 -0.04 2.97 3.19 2afpA3 TRP 112 H 0.68 -0.08 0.17 -0.55 7.97 8.19 2afpA3 TRP 112 HA -0.15 0.09 0.63 -0.75 4.62 4.44 2afpA3 TRP 112 HB2 -1.37 -0.07 0.08 -0.04 3.23 1.82 2afpA3 TRP 112 HB3 -0.89 0.05 0.05 -0.04 3.23 2.40 2afpA3 TRP 112 HD1 0.03 -0.23 -0.22 -0.04 7.22 6.77 2afpA3 TRP 112 HE1 0.05 -0.02 -0.06 -0.04 10.20 10.13 2afpA3 TRP 112 HE3 -0.28 -0.04 -0.01 -0.04 7.59 7.21 2afpA3 TRP 112 HZ2 -0.16 -0.04 -0.03 -0.04 7.44 7.16 2afpA3 TRP 112 HZ3 0.11 -0.09 -0.01 -0.04 7.13 7.09 2afpA3 TRP 112 HH2 -0.25 -0.03 -0.00 -0.04 7.19 6.86 2afpA3 ASP 113 H -0.13 0.31 0.00 -0.55 8.40 8.04 2afpA3 ASP 113 HA 0.06 -0.01 0.30 -0.75 4.63 4.23 2afpA3 ASP 113 HB2 0.14 0.26 -0.52 -0.04 2.71 2.55 2afpA3 ASP 113 HB3 0.05 -0.03 -0.24 -0.04 2.70 2.44 2afpA3 ASP 114 H 0.09 0.13 0.01 -0.55 8.40 8.09 2afpA3 ASP 114 HA 0.09 -0.09 0.44 -0.75 4.63 4.32 2afpA3 ASP 114 HB2 0.09 -0.00 -0.07 -0.04 2.71 2.68 2afpA3 ASP 114 HB3 0.11 0.05 -0.14 -0.04 2.70 2.67 2afpA3 LEU 115 H 0.15 0.16 -0.01 -0.55 8.37 8.11 2afpA3 LEU 115 HA 0.08 0.32 0.91 -0.75 4.35 4.90 2afpA3 LEU 115 HB2 0.13 0.20 0.21 -0.04 1.64 2.14 2afpA3 LEU 115 HB3 0.30 -0.23 0.02 -0.04 1.64 1.69 2afpA3 LEU 115 HG 0.03 0.10 0.04 -0.04 1.64 1.77 2afpA3 LEU 115 HD13 -0.10 -0.08 -0.25 -0.04 0.93 0.46 2afpA3 LEU 115 HD23 -0.25 -0.04 0.02 -0.04 0.89 0.58 2afpA3 PRO 116 HA 0.03 -0.02 0.40 -0.51 4.44 4.35 2afpA3 PRO 116 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 2afpA3 PRO 116 HB3 0.03 0.35 0.09 -0.04 2.02 2.45 2afpA3 PRO 116 HG2 0.09 0.00 -0.02 -0.04 2.03 2.06 2afpA3 PRO 116 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 2afpA3 PRO 116 HD2 0.13 0.03 0.15 -0.04 3.68 3.95 2afpA3 PRO 116 HD3 0.07 0.26 0.22 -0.04 3.65 4.16 2afpA3 CYS 117 H 0.29 0.09 -0.44 -0.55 8.50 7.90 2afpA3 CYS 117 HA 0.33 0.05 0.30 -0.75 4.58 4.50 2afpA3 CYS 117 HB2 -0.03 0.13 0.07 -0.04 2.97 3.10 2afpA3 CYS 117 HB3 -0.03 0.03 0.17 -0.04 2.97 3.09 2afpA3 PRO 118 HA 0.09 -0.01 0.52 -0.51 4.44 4.52 2afpA3 PRO 118 HB2 0.04 0.05 0.20 -0.04 2.28 2.53 2afpA3 PRO 118 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 2afpA3 PRO 118 HG2 0.05 0.06 0.05 -0.04 2.03 2.14 2afpA3 PRO 118 HG3 0.02 0.09 0.02 -0.04 2.03 2.12 2afpA3 PRO 118 HD2 0.10 -0.02 -0.40 -0.04 3.68 3.32 2afpA3 PRO 118 HD3 0.04 0.41 -0.38 -0.04 3.65 3.68 2afpA3 ALA 119 H 0.36 0.43 0.01 -0.55 8.40 8.65 2afpA3 ALA 119 HA 0.02 0.22 0.66 -0.75 4.34 4.49 2afpA3 ALA 119 HB3 0.20 0.00 -0.03 -0.04 1.41 1.54 2afpA3 SER 120 H 0.05 0.10 -0.12 -0.55 8.46 7.95 2afpA3 SER 120 HA 0.17 -0.09 0.02 -0.75 4.49 3.84 2afpA3 SER 120 HB2 0.00 0.18 -0.30 -0.04 3.95 3.79 2afpA3 SER 120 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2afpA3 HIS 121 H 0.41 0.19 0.09 -0.55 8.41 8.55 2afpA3 HIS 121 HA 0.04 0.14 0.95 -0.75 4.63 5.01 2afpA3 HIS 121 HB2 -0.09 0.04 0.22 -0.04 3.26 3.40 2afpA3 HIS 121 HB3 -0.07 0.08 0.36 -0.04 3.20 3.52 2afpA3 HIS 121 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 2afpA3 HIS 121 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 2afpA3 LYS 122 H 0.12 0.08 0.11 -0.55 8.42 8.17 2afpA3 LYS 122 HA -0.05 -0.02 0.14 -0.75 4.32 3.64 2afpA3 LYS 122 HB2 -0.04 -0.11 0.13 -0.04 1.87 1.80 2afpA3 LYS 122 HB3 -0.06 0.32 0.15 -0.04 1.79 2.15 2afpA3 LYS 122 HG2 -0.36 -0.37 -0.19 -0.04 1.46 0.49 2afpA3 LYS 122 HG3 -0.38 0.04 0.12 -0.04 1.46 1.20 2afpA3 LYS 122 HD2 -0.16 -0.11 -0.57 -0.04 1.69 0.80 2afpA3 LYS 122 HD3 -0.67 -0.18 0.10 -0.04 1.68 0.89 2afpA3 LYS 122 HE2 0.15 0.00 -0.03 -0.04 2.99 3.06 2afpA3 LYS 122 HE3 -0.02 0.17 -0.10 -0.04 2.99 3.00 2afpA3 SER 123 H -0.15 -0.00 0.06 -0.55 8.46 7.82 2afpA3 SER 123 HA 0.06 0.21 0.93 -0.75 4.49 4.93 2afpA3 SER 123 HB2 -0.08 0.04 0.02 -0.04 3.95 3.89 2afpA3 SER 123 HB3 -0.12 -0.06 -0.10 -0.04 3.93 3.61 2afpA3 VAL 124 H -0.03 0.19 0.12 -0.55 8.24 7.97 2afpA3 VAL 124 HA 0.02 0.18 0.93 -0.75 4.13 4.50 2afpA3 VAL 124 HB 0.01 0.09 -0.10 -0.04 2.12 2.08 2afpA3 VAL 124 HG13 -0.01 -0.03 0.11 -0.04 0.97 1.00 2afpA3 VAL 124 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 2afpA3 CYS 125 H 0.09 0.30 0.01 -0.55 8.50 8.34 2afpA3 CYS 125 HA 0.04 0.28 0.87 -0.75 4.58 5.02 2afpA3 CYS 125 HB2 0.10 -0.11 -0.06 -0.04 2.97 2.86 2afpA3 CYS 125 HB3 0.16 0.15 -0.05 -0.04 2.97 3.19 2afpA3 ALA 126 H 0.09 0.65 0.32 -0.55 8.40 8.92 2afpA3 ALA 126 HA 0.17 0.01 1.11 -0.75 4.34 4.88 2afpA3 ALA 126 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2afpA3 MET 127 H 0.00 0.47 0.50 -0.55 8.47 8.90 2afpA3 MET 127 HA -0.02 0.09 0.73 -0.75 4.52 4.57 2afpA3 MET 127 HB2 -0.55 0.05 -0.12 -0.04 2.15 1.49 2afpA3 MET 127 HB3 -0.33 -0.02 -0.02 -0.04 2.03 1.62 2afpA3 MET 127 HG2 0.29 0.47 -0.66 -0.04 2.63 2.69 2afpA3 MET 127 HG3 0.29 -0.09 -0.23 -0.04 2.56 2.49 2afpA3 MET 127 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09 2afpA3 THR 128 H -0.10 0.29 0.22 -0.55 8.28 8.14 2afpA3 THR 128 HA -0.16 0.08 0.73 -0.75 4.39 4.29 2afpA3 THR 128 HB -0.16 0.11 -0.10 -0.04 4.32 4.13 2afpA3 THR 128 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.98 2afpA3 PHE 129 H -0.80 0.18 0.08 -0.55 8.34 7.25 2afpA3 PHE 129 HA -0.08 0.30 0.78 -0.75 4.62 4.87 2afpA3 PHE 129 HB2 -0.07 0.06 0.08 -0.04 3.15 3.18 2afpA3 PHE 129 HB3 -0.11 0.12 -0.04 -0.04 3.06 2.99 2afpA3 PHE 129 HD2 -0.09 0.02 -0.01 -0.04 7.28 7.16 2afpA3 PHE 129 HE2 -0.07 -0.02 -0.05 -0.04 7.38 7.20 2afpA3 PHE 129 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.18