============================================================================= 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 -12.132 1.591 -1.723 -99.200 -91.000 TRP6 11 1.020 -9.859 1.586 -0.954 -99.200 -91.000 TYR 20 0.840 -8.692 1.126 -4.110 -99.200 -91.000 TYR 21 0.840 -0.060 -4.077 -5.799 -99.200 -91.000 TRP 28 1.040 8.064 5.946 -1.042 -99.200 -91.000 TRP6 28 1.020 7.032 7.348 0.603 -99.200 -91.000 HIS 41 0.900 -0.574 4.020 5.336 -99.200 -91.000 HIS 46 0.900 2.302 -5.578 11.916 -99.200 -91.000 HIS 51 0.900 6.088 -8.111 1.465 -99.200 -91.000 PHE 53 1.000 -3.669 -11.397 -1.997 -99.200 -91.000 TRP 63 1.040 8.489 2.656 -4.376 -99.200 -91.000 TRP6 63 1.020 10.876 2.769 -4.198 -99.200 -91.000 TRP 75 1.040 18.285 5.379 6.924 -99.200 -91.000 TRP6 75 1.020 16.762 4.671 5.220 -99.200 -91.000 TRP 77 1.040 12.750 -0.799 8.361 -99.200 -91.000 TRP6 77 1.020 12.898 -0.875 5.973 -99.200 -91.000 PHE 85 1.000 7.353 -8.110 5.809 -99.200 -91.000 TRP 88 1.040 12.940 -14.356 1.584 -99.200 -91.000 TRP6 88 1.020 12.401 -15.997 -0.077 -99.200 -91.000 TRP 112 1.040 15.119 -8.711 2.859 -99.200 -91.000 TRP6 112 1.020 16.790 -7.416 3.989 -99.200 -91.000 HIS 121 0.900 10.955 -0.115 -10.163 -99.200 -91.000 PHE 129 1.000 -12.786 -0.561 7.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2afpA2 GLN 1 HA 0.01 -0.08 0.23 -0.75 4.36 3.76 2afpA2 GLN 1 HB2 0.01 0.03 -0.05 -0.04 2.15 2.11 2afpA2 GLN 1 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 2afpA2 GLN 1 HG2 0.01 -0.03 0.08 -0.04 2.40 2.42 2afpA2 GLN 1 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 2afpA2 GLN 1 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2afpA2 GLN 1 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 2afpA2 ARG 2 H 0.01 0.18 0.15 -0.55 8.46 8.25 2afpA2 ARG 2 HA 0.01 0.18 0.79 -0.75 4.34 4.57 2afpA2 ARG 2 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.84 2afpA2 ARG 2 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 2afpA2 ARG 2 HG2 0.01 0.27 -0.26 -0.04 1.67 1.65 2afpA2 ARG 2 HG3 0.01 -0.02 -0.32 -0.04 1.67 1.30 2afpA2 ARG 2 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2afpA2 ARG 2 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2afpA2 ALA 3 H 0.01 0.16 0.00 -0.55 8.40 8.03 2afpA2 ALA 3 HA 0.02 0.09 0.65 -0.75 4.34 4.35 2afpA2 ALA 3 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 2afpA2 GLY 4 H 0.02 0.09 0.07 -0.55 8.43 8.06 2afpA2 GLY 4 HA2 0.01 0.05 0.54 -0.51 4.01 4.10 2afpA2 GLY 4 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2afpA2 PRO 5 HA -0.06 0.15 0.43 -0.51 4.44 4.45 2afpA2 PRO 5 HB2 0.01 -0.13 0.13 -0.04 2.28 2.25 2afpA2 PRO 5 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2afpA2 PRO 5 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 2afpA2 PRO 5 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2afpA2 PRO 5 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2afpA2 PRO 5 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 2afpA2 ASN 6 H -0.09 0.00 0.03 -0.55 8.53 7.93 2afpA2 ASN 6 HA 0.23 -0.14 0.33 -0.75 4.76 4.43 2afpA2 ASN 6 HB2 0.16 -0.12 -0.18 -0.04 2.88 2.70 2afpA2 ASN 6 HB3 0.04 0.26 0.06 -0.04 2.79 3.12 2afpA2 ASN 6 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 2afpA2 ASN 6 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 2afpA2 CYS 7 H -0.15 -0.03 0.00 -0.55 8.50 7.78 2afpA2 CYS 7 HA -0.21 0.15 0.30 -0.75 4.58 4.06 2afpA2 CYS 7 HB2 -0.23 0.01 -0.09 -0.04 2.97 2.62 2afpA2 CYS 7 HB3 -0.30 -0.00 -0.15 -0.04 2.97 2.48 2afpA2 PRO 8 HA 0.04 0.17 0.50 -0.51 4.44 4.65 2afpA2 PRO 8 HB2 0.09 -0.01 0.02 -0.04 2.28 2.33 2afpA2 PRO 8 HB3 0.07 0.10 0.07 -0.04 2.02 2.23 2afpA2 PRO 8 HG2 0.19 -0.16 0.13 -0.04 2.03 2.15 2afpA2 PRO 8 HG3 0.15 0.14 0.08 -0.04 2.03 2.35 2afpA2 PRO 8 HD2 0.39 0.03 0.04 -0.04 3.68 4.10 2afpA2 PRO 8 HD3 0.14 0.25 0.15 -0.04 3.65 4.16 2afpA2 ALA 9 H 0.19 0.04 0.01 -0.55 8.40 8.10 2afpA2 ALA 9 HA 0.10 0.13 0.39 -0.75 4.34 4.21 2afpA2 ALA 9 HB3 0.07 0.04 -0.10 -0.04 1.41 1.38 2afpA2 GLY 10 H 0.17 0.07 0.10 -0.55 8.43 8.22 2afpA2 GLY 10 HA2 0.12 0.16 0.53 -0.51 4.01 4.30 2afpA2 GLY 10 HA3 0.11 0.02 0.42 -0.51 4.01 4.05 2afpA2 TRP 11 H 0.26 0.71 0.18 -0.55 7.97 8.57 2afpA2 TRP 11 HA 0.28 0.16 0.67 -0.75 4.62 4.98 2afpA2 TRP 11 HB2 -0.02 -0.05 -0.30 -0.04 3.23 2.82 2afpA2 TRP 11 HB3 -0.16 -0.08 0.02 -0.04 3.23 2.97 2afpA2 TRP 11 HD1 0.06 -0.11 -0.28 -0.04 7.22 6.84 2afpA2 TRP 11 HE1 0.07 0.07 -0.05 -0.04 10.20 10.25 2afpA2 TRP 11 HE3 -0.84 -0.03 -0.11 -0.04 7.59 6.58 2afpA2 TRP 11 HZ2 0.06 0.10 -0.11 -0.04 7.44 7.44 2afpA2 TRP 11 HZ3 -0.51 -0.10 -0.56 -0.04 7.13 5.92 2afpA2 TRP 11 HH2 -0.06 -0.04 -0.24 -0.04 7.19 6.80 2afpA2 GLN 12 H 0.27 0.10 0.07 -0.55 8.47 8.37 2afpA2 GLN 12 HA 0.17 0.22 0.86 -0.75 4.36 4.86 2afpA2 GLN 12 HB2 0.26 0.01 0.30 -0.04 2.15 2.68 2afpA2 GLN 12 HB3 0.20 -0.09 0.17 -0.04 2.02 2.26 2afpA2 GLN 12 HG2 0.15 0.05 0.07 -0.04 2.40 2.64 2afpA2 GLN 12 HG3 0.23 0.01 -0.16 -0.04 2.39 2.43 2afpA2 GLN 12 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 2afpA2 GLN 12 HE22 0.10 0.03 -0.03 -0.04 7.69 7.75 2afpA2 PRO 13 HA 0.04 -0.20 0.52 -0.51 4.44 4.30 2afpA2 PRO 13 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.13 2afpA2 PRO 13 HB3 -0.01 0.10 0.21 -0.04 2.02 2.28 2afpA2 PRO 13 HG2 0.06 0.08 0.01 -0.04 2.03 2.14 2afpA2 PRO 13 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 2afpA2 PRO 13 HD2 0.12 0.21 -0.00 -0.04 3.68 3.97 2afpA2 PRO 13 HD3 0.22 -0.04 -0.35 -0.04 3.65 3.43 2afpA2 LEU 14 H 0.02 -0.00 0.04 -0.55 8.37 7.89 2afpA2 LEU 14 HA 0.02 0.17 0.37 -0.75 4.35 4.15 2afpA2 LEU 14 HB2 -0.03 -0.00 0.12 -0.04 1.64 1.68 2afpA2 LEU 14 HB3 -0.08 -0.19 0.11 -0.04 1.64 1.43 2afpA2 LEU 14 HG -0.23 0.11 0.01 -0.04 1.64 1.49 2afpA2 LEU 14 HD13 -0.43 -0.01 -0.02 -0.04 0.93 0.43 2afpA2 LEU 14 HD23 -0.31 0.00 -0.14 -0.04 0.89 0.41 2afpA2 GLY 15 H -0.04 -0.20 0.04 -0.55 8.43 7.68 2afpA2 GLY 15 HA2 -0.03 0.29 0.66 -0.51 4.01 4.42 2afpA2 GLY 15 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 2afpA2 ASP 16 H -0.04 -0.02 0.11 -0.55 8.40 7.90 2afpA2 ASP 16 HA -0.07 0.30 0.80 -0.75 4.63 4.90 2afpA2 ASP 16 HB2 -0.09 0.00 0.22 -0.04 2.71 2.80 2afpA2 ASP 16 HB3 -0.07 0.10 -0.06 -0.04 2.70 2.64 2afpA2 ARG 17 H -0.02 0.09 0.00 -0.55 8.46 7.99 2afpA2 ARG 17 HA 0.19 0.15 0.64 -0.75 4.34 4.57 2afpA2 ARG 17 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.81 2afpA2 ARG 17 HB3 0.01 0.16 0.31 -0.04 1.80 2.24 2afpA2 ARG 17 HG2 0.04 0.24 -0.03 -0.04 1.67 1.88 2afpA2 ARG 17 HG3 -0.01 -0.21 -0.48 -0.04 1.67 0.93 2afpA2 ARG 17 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2afpA2 ARG 17 HD3 0.00 0.07 0.06 -0.04 3.22 3.31 2afpA2 CYS 18 H -0.09 0.47 0.18 -0.55 8.50 8.51 2afpA2 CYS 18 HA -0.14 0.12 0.82 -0.75 4.58 4.63 2afpA2 CYS 18 HB2 -0.60 -0.06 -0.06 -0.04 2.97 2.20 2afpA2 CYS 18 HB3 -1.44 0.07 -0.10 -0.04 2.97 1.45 2afpA2 ILE 19 H 0.11 0.34 -0.00 -0.55 8.25 8.15 2afpA2 ILE 19 HA 0.21 0.04 0.98 -0.75 4.18 4.66 2afpA2 ILE 19 HB 0.08 -0.14 0.00 -0.04 1.89 1.79 2afpA2 ILE 19 HD13 0.18 -0.04 0.00 -0.04 0.88 0.98 2afpA2 ILE 19 HG12 0.23 0.24 0.13 -0.04 1.49 2.05 2afpA2 ILE 19 HG13 0.15 0.09 0.37 -0.04 1.21 1.78 2afpA2 ILE 19 HG23 0.14 -0.04 0.05 -0.04 0.93 1.04 2afpA2 TYR 20 H 0.25 0.94 0.52 -0.55 8.29 9.45 2afpA2 TYR 20 HA 0.06 0.17 0.89 -0.75 4.56 4.94 2afpA2 TYR 20 HB2 -0.08 -0.04 -0.00 -0.04 3.06 2.91 2afpA2 TYR 20 HB3 -0.14 -0.01 0.06 -0.04 2.98 2.85 2afpA2 TYR 20 HD2 -0.43 0.01 0.00 -0.04 7.15 6.69 2afpA2 TYR 20 HE2 -1.23 0.03 -0.10 -0.04 6.85 5.51 2afpA2 TYR 21 H 0.19 0.29 0.25 -0.55 8.29 8.46 2afpA2 TYR 21 HA 0.04 0.10 0.68 -0.75 4.56 4.62 2afpA2 TYR 21 HB2 0.07 -0.00 -0.30 -0.04 3.06 2.79 2afpA2 TYR 21 HB3 0.02 0.00 -0.04 -0.04 2.98 2.92 2afpA2 TYR 21 HD2 0.02 0.09 0.18 -0.04 7.15 7.40 2afpA2 TYR 21 HE2 -0.01 0.05 0.13 -0.04 6.85 6.98 2afpA2 GLU 22 H -0.26 0.39 0.33 -0.55 8.60 8.52 2afpA2 GLU 22 HA 0.03 0.22 0.83 -0.75 4.29 4.61 2afpA2 GLU 22 HB2 -0.11 0.00 0.09 -0.04 2.09 2.04 2afpA2 GLU 22 HB3 -0.04 -0.20 0.19 -0.04 1.99 1.89 2afpA2 GLU 22 HG2 -0.09 0.01 0.03 -0.04 2.34 2.25 2afpA2 GLU 22 HG3 -0.11 0.18 -0.46 -0.04 2.34 1.91 2afpA2 THR 23 H 0.01 0.15 0.13 -0.55 8.28 8.02 2afpA2 THR 23 HA 0.08 0.20 0.68 -0.75 4.39 4.59 2afpA2 THR 23 HB 0.03 0.00 0.17 -0.04 4.32 4.48 2afpA2 THR 23 HG23 0.06 0.03 -0.23 -0.04 1.22 1.03 2afpA2 THR 24 H 0.01 0.10 0.05 -0.55 8.28 7.89 2afpA2 THR 24 HA 0.02 0.23 0.94 -0.75 4.39 4.82 2afpA2 THR 24 HB -0.01 0.00 -0.05 -0.04 4.32 4.23 2afpA2 THR 24 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 2afpA2 ALA 25 H 0.04 0.23 0.08 -0.55 8.40 8.20 2afpA2 ALA 25 HA 0.09 -0.27 0.23 -0.75 4.34 3.63 2afpA2 ALA 25 HB3 0.06 0.13 0.12 -0.04 1.41 1.68 2afpA2 MET 26 H 0.09 0.20 0.10 -0.55 8.47 8.30 2afpA2 MET 26 HA 0.04 0.07 0.75 -0.75 4.52 4.62 2afpA2 MET 26 HB2 0.01 -0.05 -0.16 -0.04 2.15 1.90 2afpA2 MET 26 HB3 0.01 0.07 -0.18 -0.04 2.03 1.89 2afpA2 MET 26 HG2 -0.00 0.11 -0.14 -0.04 2.63 2.56 2afpA2 MET 26 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 2afpA2 MET 26 HE3 -0.05 0.00 -0.11 -0.04 2.10 1.91 2afpA2 THR 27 H 0.07 0.13 0.09 -0.55 8.28 8.02 2afpA2 THR 27 HA 0.46 0.27 0.51 -0.75 4.39 4.87 2afpA2 THR 27 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 2afpA2 THR 27 HG23 -0.20 -0.02 0.02 -0.04 1.22 0.97 2afpA2 TRP 28 H -0.83 0.28 0.20 -0.55 7.97 7.07 2afpA2 TRP 28 HA -0.26 0.06 0.45 -0.75 4.62 4.11 2afpA2 TRP 28 HB2 -1.07 0.06 0.23 -0.04 3.23 2.41 2afpA2 TRP 28 HB3 -0.38 0.03 0.06 -0.04 3.23 2.89 2afpA2 TRP 28 HD1 -1.04 -0.01 0.12 -0.04 7.22 6.24 2afpA2 TRP 28 HE1 0.25 0.00 0.10 -0.04 10.20 10.50 2afpA2 TRP 28 HE3 -0.10 -0.07 -0.12 -0.04 7.59 7.26 2afpA2 TRP 28 HZ2 0.10 0.14 0.13 -0.04 7.44 7.77 2afpA2 TRP 28 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.08 2afpA2 TRP 28 HH2 0.03 0.05 0.06 -0.04 7.19 7.28 2afpA2 ALA 29 H 0.02 0.08 -0.24 -0.55 8.40 7.72 2afpA2 ALA 29 HA 0.11 0.09 0.36 -0.75 4.34 4.15 2afpA2 ALA 29 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2afpA2 LEU 30 H 0.00 0.21 -0.16 -0.55 8.37 7.87 2afpA2 LEU 30 HA -0.01 0.12 0.58 -0.75 4.35 4.29 2afpA2 LEU 30 HB2 0.01 -0.10 0.01 -0.04 1.64 1.51 2afpA2 LEU 30 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 2afpA2 LEU 30 HG -0.00 -0.08 -0.08 -0.04 1.64 1.44 2afpA2 LEU 30 HD13 0.00 -0.01 0.06 -0.04 0.93 0.95 2afpA2 LEU 30 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 2afpA2 ALA 31 H -0.03 0.78 -0.27 -0.55 8.40 8.33 2afpA2 ALA 31 HA -0.07 0.05 0.32 -0.75 4.34 3.89 2afpA2 ALA 31 HB3 -0.11 0.03 -0.04 -0.04 1.41 1.25 2afpA2 GLU 32 H -0.29 0.32 0.14 -0.55 8.60 8.22 2afpA2 GLU 32 HA -0.26 -0.01 0.36 -0.75 4.29 3.63 2afpA2 GLU 32 HB2 -0.96 -0.05 0.19 -0.04 2.09 1.23 2afpA2 GLU 32 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2afpA2 GLU 32 HG2 -0.29 -0.08 0.12 -0.04 2.34 2.05 2afpA2 GLU 32 HG3 -0.75 0.03 0.06 -0.04 2.34 1.64 2afpA2 THR 33 H -0.01 0.32 -0.33 -0.55 8.28 7.71 2afpA2 THR 33 HA 0.02 0.04 0.38 -0.75 4.39 4.08 2afpA2 THR 33 HB 0.00 0.06 0.16 -0.04 4.32 4.51 2afpA2 THR 33 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2afpA2 ASN 34 H -0.03 0.39 -0.26 -0.55 8.53 8.09 2afpA2 ASN 34 HA -0.03 0.01 0.40 -0.75 4.76 4.39 2afpA2 ASN 34 HB2 -0.06 0.23 0.21 -0.04 2.88 3.22 2afpA2 ASN 34 HB3 -0.06 -0.09 -0.01 -0.04 2.79 2.59 2afpA2 ASN 34 HD21 -0.04 0.03 0.00 -0.04 7.03 6.98 2afpA2 ASN 34 HD22 -0.03 -0.12 0.03 -0.04 7.74 7.58 2afpA2 CYS 35 H -0.06 0.66 -0.32 -0.55 8.50 8.24 2afpA2 CYS 35 HA -0.03 -0.04 0.31 -0.75 4.58 4.07 2afpA2 CYS 35 HB2 -0.08 0.12 -0.09 -0.04 2.97 2.88 2afpA2 CYS 35 HB3 -0.04 0.12 -0.06 -0.04 2.97 2.94 2afpA2 MET 36 H -0.01 0.51 -0.32 -0.55 8.47 8.10 2afpA2 MET 36 HA 0.04 0.10 0.34 -0.75 4.52 4.25 2afpA2 MET 36 HB2 0.02 0.04 0.16 -0.04 2.15 2.34 2afpA2 MET 36 HB3 0.02 0.07 0.06 -0.04 2.03 2.14 2afpA2 MET 36 HG2 0.04 -0.07 -0.00 -0.04 2.63 2.56 2afpA2 MET 36 HG3 0.04 0.00 -0.00 -0.04 2.56 2.56 2afpA2 MET 36 HE3 0.05 0.00 0.04 -0.04 2.10 2.15 2afpA2 LYS 37 H 0.00 0.31 -0.39 -0.55 8.42 7.79 2afpA2 LYS 37 HA 0.02 0.02 0.34 -0.75 4.32 3.95 2afpA2 LYS 37 HB2 -0.01 0.25 0.13 -0.04 1.87 2.20 2afpA2 LYS 37 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.68 2afpA2 LYS 37 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2afpA2 LYS 37 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.38 2afpA2 LYS 37 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2afpA2 LYS 37 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 2afpA2 LYS 37 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2afpA2 LYS 37 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2afpA2 LEU 38 H 0.03 0.24 -0.46 -0.55 8.37 7.63 2afpA2 LEU 38 HA 0.10 0.05 0.48 -0.75 4.35 4.22 2afpA2 LEU 38 HB2 0.10 0.16 0.12 -0.04 1.64 1.97 2afpA2 LEU 38 HB3 0.26 -0.12 -0.05 -0.04 1.64 1.70 2afpA2 LEU 38 HG -0.04 0.08 -0.03 -0.04 1.64 1.62 2afpA2 LEU 38 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 2afpA2 LEU 38 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2afpA2 GLY 39 H 0.07 0.50 -0.11 -0.55 8.43 8.35 2afpA2 GLY 39 HA2 0.05 0.08 0.32 -0.51 4.01 3.96 2afpA2 GLY 39 HA3 0.06 0.10 0.78 -0.51 4.01 4.44 2afpA2 GLY 40 H 0.12 0.04 -0.17 -0.55 8.43 7.87 2afpA2 GLY 40 HA2 -0.12 0.03 0.46 -0.51 4.01 3.87 2afpA2 GLY 40 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.80 2afpA2 HIS 41 H -0.30 0.30 0.28 -0.55 8.41 8.14 2afpA2 HIS 41 HA -0.06 0.06 0.30 -0.75 4.63 4.18 2afpA2 HIS 41 HB2 -0.06 -0.13 0.17 -0.04 3.26 3.20 2afpA2 HIS 41 HB3 -0.01 0.31 0.06 -0.04 3.20 3.52 2afpA2 HIS 41 HD2 0.00 0.13 -0.17 -0.04 6.97 6.89 2afpA2 HIS 41 HE1 0.01 -0.10 -0.15 -0.04 7.75 7.47 2afpA2 LEU 42 H 0.01 0.11 0.16 -0.55 8.37 8.10 2afpA2 LEU 42 HA -0.03 0.32 0.66 -0.75 4.35 4.54 2afpA2 LEU 42 HB2 -0.06 -0.06 0.24 -0.04 1.64 1.71 2afpA2 LEU 42 HB3 -0.01 0.32 0.20 -0.04 1.64 2.11 2afpA2 LEU 42 HG -0.48 -0.11 0.16 -0.04 1.64 1.17 2afpA2 LEU 42 HD13 -1.12 -0.00 0.07 -0.04 0.93 -0.16 2afpA2 LEU 42 HD23 -0.18 0.06 0.15 -0.04 0.89 0.88 2afpA2 ALA 43 H 0.02 0.18 0.25 -0.55 8.40 8.31 2afpA2 ALA 43 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 2afpA2 ALA 43 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 2afpA2 SER 44 H 0.07 -0.13 0.14 -0.55 8.46 7.99 2afpA2 SER 44 HA 0.00 0.24 0.83 -0.75 4.49 4.82 2afpA2 SER 44 HB2 0.04 0.09 -0.12 -0.04 3.95 3.92 2afpA2 SER 44 HB3 0.07 -0.14 0.06 -0.04 3.93 3.88 2afpA2 ILE 45 H 0.10 -0.08 0.13 -0.55 8.25 7.84 2afpA2 ILE 45 HA 0.14 -0.07 0.36 -0.75 4.18 3.86 2afpA2 ILE 45 HB 0.11 0.33 -0.01 -0.04 1.89 2.28 2afpA2 ILE 45 HD13 -0.06 0.02 -0.28 -0.04 0.88 0.52 2afpA2 ILE 45 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 2afpA2 ILE 45 HG13 -0.00 -0.11 -0.64 -0.04 1.21 0.41 2afpA2 ILE 45 HG23 0.10 -0.10 0.01 -0.04 0.93 0.90 2afpA2 HIS 46 H 0.20 -0.11 0.18 -0.55 8.41 8.13 2afpA2 HIS 46 HA -0.10 0.31 0.92 -0.75 4.63 5.00 2afpA2 HIS 46 HB2 -0.01 -0.11 0.10 -0.04 3.26 3.20 2afpA2 HIS 46 HB3 -0.05 0.03 -0.01 -0.04 3.20 3.13 2afpA2 HIS 46 HD2 -0.06 0.00 -0.01 -0.04 6.97 6.86 2afpA2 HIS 46 HE1 -0.03 0.00 -0.11 -0.04 7.75 7.57 2afpA2 SER 47 H 0.15 -0.16 0.16 -0.55 8.46 8.07 2afpA2 SER 47 HA 0.10 0.20 0.50 -0.75 4.49 4.54 2afpA2 SER 47 HB2 0.09 -0.02 0.14 -0.04 3.95 4.12 2afpA2 SER 47 HB3 0.10 -0.27 0.19 -0.04 3.93 3.91 2afpA2 GLN 48 H 0.15 0.05 0.23 -0.55 8.47 8.35 2afpA2 GLN 48 HA 0.45 0.31 0.92 -0.75 4.36 5.28 2afpA2 GLN 48 HB2 0.18 -0.03 0.14 -0.04 2.15 2.39 2afpA2 GLN 48 HB3 0.25 0.04 0.01 -0.04 2.02 2.28 2afpA2 GLN 48 HG2 0.39 0.02 0.00 -0.04 2.40 2.77 2afpA2 GLN 48 HG3 0.27 0.04 -0.26 -0.04 2.39 2.39 2afpA2 GLN 48 HE21 0.05 -0.02 0.06 -0.04 6.97 7.01 2afpA2 GLN 48 HE22 0.03 0.05 0.05 -0.04 7.69 7.79 2afpA2 GLU 49 H 0.13 0.06 0.19 -0.55 8.60 8.43 2afpA2 GLU 49 HA 0.12 0.17 0.43 -0.75 4.29 4.25 2afpA2 GLU 49 HB2 0.07 -0.06 0.14 -0.04 2.09 2.20 2afpA2 GLU 49 HB3 0.07 0.10 0.01 -0.04 1.99 2.13 2afpA2 GLU 49 HG2 0.09 0.08 0.05 -0.04 2.34 2.52 2afpA2 GLU 49 HG3 0.09 -0.05 0.09 -0.04 2.34 2.43 2afpA2 GLU 50 H 0.11 -0.02 -0.36 -0.55 8.60 7.79 2afpA2 GLU 50 HA 0.08 0.14 0.36 -0.75 4.29 4.12 2afpA2 GLU 50 HB2 0.09 -0.05 -0.10 -0.04 2.09 1.99 2afpA2 GLU 50 HB3 0.05 0.08 -0.07 -0.04 1.99 2.00 2afpA2 GLU 50 HG2 -0.05 0.08 -0.03 -0.04 2.34 2.30 2afpA2 GLU 50 HG3 0.02 -0.06 0.01 -0.04 2.34 2.26 2afpA2 HIS 51 H 0.18 0.07 -0.66 -0.55 8.41 7.46 2afpA2 HIS 51 HA -0.06 0.08 0.33 -0.75 4.63 4.23 2afpA2 HIS 51 HB2 -0.17 0.01 0.11 -0.04 3.26 3.17 2afpA2 HIS 51 HB3 -0.16 0.05 0.04 -0.04 3.20 3.09 2afpA2 HIS 51 HD2 -3.07 -0.01 0.00 -0.04 6.97 3.86 2afpA2 HIS 51 HE1 -0.19 0.09 -0.02 -0.04 7.75 7.58 2afpA2 SER 52 H 0.13 0.36 -0.20 -0.55 8.46 8.20 2afpA2 SER 52 HA -0.02 0.05 0.33 -0.75 4.49 4.10 2afpA2 SER 52 HB2 0.08 -0.03 0.11 -0.04 3.95 4.07 2afpA2 SER 52 HB3 0.10 0.13 0.05 -0.04 3.93 4.17 2afpA2 PHE 53 H 0.22 0.28 -0.51 -0.55 8.34 7.78 2afpA2 PHE 53 HA -0.03 0.04 0.34 -0.75 4.62 4.22 2afpA2 PHE 53 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2afpA2 PHE 53 HB3 -0.00 0.18 0.09 -0.04 3.06 3.29 2afpA2 PHE 53 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.11 2afpA2 PHE 53 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2afpA2 PHE 53 HZ -0.01 0.05 -0.04 -0.04 7.32 7.28 2afpA2 ILE 54 H 0.14 0.42 -0.18 -0.55 8.25 8.08 2afpA2 ILE 54 HA -0.17 0.03 0.46 -0.75 4.18 3.74 2afpA2 ILE 54 HB 0.21 -0.01 0.09 -0.04 1.89 2.14 2afpA2 ILE 54 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 2afpA2 ILE 54 HG12 0.08 -0.05 0.17 -0.04 1.49 1.65 2afpA2 ILE 54 HG13 0.14 0.14 -0.12 -0.04 1.21 1.33 2afpA2 ILE 54 HG23 0.15 0.02 -0.02 -0.04 0.93 1.04 2afpA2 GLN 55 H -0.06 0.17 -0.56 -0.55 8.47 7.48 2afpA2 GLN 55 HA -0.10 0.27 0.89 -0.75 4.36 4.66 2afpA2 GLN 55 HB2 -0.05 0.09 -0.04 -0.04 2.15 2.11 2afpA2 GLN 55 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.93 2afpA2 GLN 55 HG2 -0.11 0.04 -0.21 -0.04 2.40 2.08 2afpA2 GLN 55 HG3 -0.15 -0.07 -0.10 -0.04 2.39 2.03 2afpA2 GLN 55 HE21 -0.10 -0.05 -0.12 -0.04 6.97 6.66 2afpA2 GLN 55 HE22 -0.12 -0.01 -0.26 -0.04 7.69 7.26 2afpA2 THR 56 H -0.11 0.68 0.15 -0.55 8.28 8.45 2afpA2 THR 56 HA -0.10 0.06 0.42 -0.75 4.39 4.01 2afpA2 THR 56 HB -0.09 -0.00 -0.01 -0.04 4.32 4.18 2afpA2 THR 56 HG23 -0.05 -0.03 0.08 -0.04 1.22 1.18 2afpA2 LEU 57 H -0.29 0.02 -0.73 -0.55 8.37 6.82 2afpA2 LEU 57 HA -0.22 0.17 0.89 -0.75 4.35 4.43 2afpA2 LEU 57 HB2 -0.67 0.26 0.15 -0.04 1.64 1.34 2afpA2 LEU 57 HB3 -0.44 -0.03 -0.03 -0.04 1.64 1.10 2afpA2 LEU 57 HG -0.30 0.05 -0.06 -0.04 1.64 1.30 2afpA2 LEU 57 HD13 -0.81 -0.05 -0.08 -0.04 0.93 -0.04 2afpA2 LEU 57 HD23 -0.63 -0.02 -0.03 -0.04 0.89 0.17 2afpA2 ASN 58 H -0.49 0.10 -0.04 -0.55 8.53 7.55 2afpA2 ASN 58 HA -0.19 0.04 0.40 -0.75 4.76 4.25 2afpA2 ASN 58 HB2 -1.31 0.11 0.23 -0.04 2.88 1.86 2afpA2 ASN 58 HB3 -0.22 0.06 0.09 -0.04 2.79 2.67 2afpA2 ASN 58 HD21 -0.77 0.07 0.07 -0.04 7.03 6.36 2afpA2 ASN 58 HD22 -0.31 -0.02 -0.03 -0.04 7.74 7.33 2afpA2 ALA 59 H -0.14 0.27 0.18 -0.55 8.40 8.16 2afpA2 ALA 59 HA -0.04 0.13 0.31 -0.75 4.34 3.99 2afpA2 ALA 59 HB3 0.01 -0.04 -0.07 -0.04 1.41 1.28 2afpA2 GLY 60 H 0.01 0.06 0.11 -0.55 8.43 8.07 2afpA2 GLY 60 HA2 -0.00 -0.05 0.25 -0.51 4.01 3.70 2afpA2 GLY 60 HA3 0.07 -0.01 0.18 -0.51 4.01 3.74 2afpA2 VAL 61 H 0.01 0.03 -0.04 -0.55 8.24 7.69 2afpA2 VAL 61 HA -0.10 0.20 0.66 -0.75 4.13 4.14 2afpA2 VAL 61 HB -0.26 0.07 0.03 -0.04 2.12 1.92 2afpA2 VAL 61 HG13 -0.34 0.01 -0.30 -0.04 0.97 0.29 2afpA2 VAL 61 HG23 -0.32 -0.06 -0.07 -0.04 0.95 0.46 2afpA2 VAL 62 H -0.13 0.32 0.02 -0.55 8.24 7.91 2afpA2 VAL 62 HA -0.04 0.13 0.90 -0.75 4.13 4.37 2afpA2 VAL 62 HB 0.06 -0.00 0.14 -0.04 2.12 2.27 2afpA2 VAL 62 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.86 2afpA2 VAL 62 HG23 0.15 0.02 -0.24 -0.04 0.95 0.84 2afpA2 TRP 63 H 0.08 0.18 0.07 -0.55 7.97 7.75 2afpA2 TRP 63 HA 0.24 0.00 0.49 -0.75 4.62 4.61 2afpA2 TRP 63 HB2 -0.17 -0.05 0.25 -0.04 3.23 3.22 2afpA2 TRP 63 HB3 0.28 0.06 0.12 -0.04 3.23 3.64 2afpA2 TRP 63 HD1 0.00 0.17 0.14 -0.04 7.22 7.50 2afpA2 TRP 63 HE1 0.09 -0.14 0.07 -0.04 10.20 10.17 2afpA2 TRP 63 HE3 0.45 0.36 -0.05 -0.04 7.59 8.30 2afpA2 TRP 63 HZ2 0.05 0.04 -0.06 -0.04 7.44 7.43 2afpA2 TRP 63 HZ3 0.21 -0.15 -0.48 -0.04 7.13 6.67 2afpA2 TRP 63 HH2 0.13 0.26 -0.34 -0.04 7.19 7.20 2afpA2 ILE 64 H 0.55 0.21 0.23 -0.55 8.25 8.69 2afpA2 ILE 64 HA 0.29 0.12 0.63 -0.75 4.18 4.46 2afpA2 ILE 64 HB 0.08 0.16 -0.16 -0.04 1.89 1.93 2afpA2 ILE 64 HD13 0.00 -0.01 0.14 -0.04 0.88 0.97 2afpA2 ILE 64 HG12 -0.14 -0.04 0.10 -0.04 1.49 1.37 2afpA2 ILE 64 HG13 -0.12 -0.12 0.06 -0.04 1.21 0.99 2afpA2 ILE 64 HG23 0.08 -0.02 0.09 -0.04 0.93 1.04 2afpA2 GLY 65 H 0.73 0.21 0.23 -0.55 8.43 9.06 2afpA2 GLY 65 HA2 0.93 -0.06 0.82 -0.51 4.01 5.19 2afpA2 GLY 65 HA3 0.77 0.26 0.43 -0.51 4.01 4.96 2afpA2 GLY 66 H 0.39 -0.01 -0.06 -0.55 8.43 8.21 2afpA2 GLY 66 HA2 0.23 0.14 0.45 -0.51 4.01 4.32 2afpA2 GLY 66 HA3 0.15 0.34 0.30 -0.51 4.01 4.29 2afpA2 SER 67 H 0.50 0.18 0.19 -0.55 8.46 8.78 2afpA2 SER 67 HA 0.03 0.32 0.86 -0.75 4.49 4.95 2afpA2 SER 67 HB2 -0.11 0.10 -0.12 -0.04 3.95 3.78 2afpA2 SER 67 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 2afpA2 ALA 68 H -0.31 0.39 0.10 -0.55 8.40 8.04 2afpA2 ALA 68 HA -0.27 0.06 0.68 -0.75 4.34 4.06 2afpA2 ALA 68 HB3 -1.68 0.04 0.03 -0.04 1.41 -0.24 2afpA2 CYS 69 H -0.19 0.12 0.12 -0.55 8.50 8.01 2afpA2 CYS 69 HA -0.20 0.29 0.88 -0.75 4.58 4.79 2afpA2 CYS 69 HB2 -0.13 -0.01 0.10 -0.04 2.97 2.89 2afpA2 CYS 69 HB3 -0.11 0.04 0.00 -0.04 2.97 2.86 2afpA2 LEU 70 H -0.13 0.02 0.05 -0.55 8.37 7.76 2afpA2 LEU 70 HA -0.09 0.22 0.81 -0.75 4.35 4.53 2afpA2 LEU 70 HB2 -0.07 -0.03 0.07 -0.04 1.64 1.58 2afpA2 LEU 70 HB3 -0.05 0.04 0.23 -0.04 1.64 1.81 2afpA2 LEU 70 HG -0.06 0.09 0.03 -0.04 1.64 1.66 2afpA2 LEU 70 HD13 -0.07 -0.06 -0.22 -0.04 0.93 0.54 2afpA2 LEU 70 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 2afpA2 GLN 71 H -0.18 0.18 -0.35 -0.55 8.47 7.58 2afpA2 GLN 71 HA -0.06 0.20 0.87 -0.75 4.36 4.62 2afpA2 GLN 71 HB2 -0.17 -0.13 0.11 -0.04 2.15 1.92 2afpA2 GLN 71 HB3 -0.05 0.01 0.02 -0.04 2.02 1.97 2afpA2 GLN 71 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 2afpA2 GLN 71 HG3 -0.04 0.03 -0.32 -0.04 2.39 2.02 2afpA2 GLN 71 HE21 0.07 -0.06 0.09 -0.04 6.97 7.03 2afpA2 GLN 71 HE22 0.05 -0.02 0.06 -0.04 7.69 7.73 2afpA2 ALA 72 H -0.05 0.24 -0.03 -0.55 8.40 8.01 2afpA2 ALA 72 HA -0.08 0.03 0.50 -0.75 4.34 4.03 2afpA2 ALA 72 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2afpA2 GLY 73 H -0.10 0.36 0.22 -0.55 8.43 8.36 2afpA2 GLY 73 HA2 0.12 0.01 0.29 -0.51 4.01 3.92 2afpA2 GLY 73 HA3 0.05 0.10 0.45 -0.51 4.01 4.10 2afpA2 ALA 74 H 0.08 0.15 -0.31 -0.55 8.40 7.77 2afpA2 ALA 74 HA 0.15 0.15 0.60 -0.75 4.34 4.49 2afpA2 ALA 74 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 2afpA2 TRP 75 H 0.33 0.26 0.05 -0.55 7.97 8.07 2afpA2 TRP 75 HA -0.02 0.11 0.43 -0.75 4.62 4.38 2afpA2 TRP 75 HB2 -0.04 0.05 0.27 -0.04 3.23 3.47 2afpA2 TRP 75 HB3 -0.04 0.14 -0.04 -0.04 3.23 3.25 2afpA2 TRP 75 HD1 -0.06 -0.17 -0.23 -0.04 7.22 6.72 2afpA2 TRP 75 HE1 -0.11 0.01 -0.13 -0.04 10.20 9.93 2afpA2 TRP 75 HE3 -0.04 -0.07 -0.25 -0.04 7.59 7.18 2afpA2 TRP 75 HZ2 -0.16 -0.02 -0.15 -0.04 7.44 7.07 2afpA2 TRP 75 HZ3 0.00 0.12 -0.58 -0.04 7.13 6.63 2afpA2 TRP 75 HH2 -0.04 -0.09 -0.31 -0.04 7.19 6.71 2afpA2 THR 76 H 0.03 0.23 0.22 -0.55 8.28 8.21 2afpA2 THR 76 HA -0.47 0.17 0.76 -0.75 4.39 4.10 2afpA2 THR 76 HB -0.07 0.08 -0.14 -0.04 4.32 4.15 2afpA2 THR 76 HG23 0.03 0.07 -0.08 -0.04 1.22 1.20 2afpA2 TRP 77 H -0.09 0.12 0.12 -0.55 7.97 7.57 2afpA2 TRP 77 HA -0.38 0.12 0.43 -0.75 4.62 4.04 2afpA2 TRP 77 HB2 -0.16 0.10 0.16 -0.04 3.23 3.30 2afpA2 TRP 77 HB3 -0.08 -0.32 0.19 -0.04 3.23 2.97 2afpA2 TRP 77 HD1 -0.13 0.16 -0.19 -0.04 7.22 7.03 2afpA2 TRP 77 HE1 -0.13 0.16 0.17 -0.04 10.20 10.36 2afpA2 TRP 77 HE3 -0.04 -0.20 0.20 -0.04 7.59 7.51 2afpA2 TRP 77 HZ2 -0.03 0.07 0.09 -0.04 7.44 7.53 2afpA2 TRP 77 HZ3 0.21 -0.02 0.13 -0.04 7.13 7.41 2afpA2 TRP 77 HH2 0.22 -0.08 -0.03 -0.04 7.19 7.25 2afpA2 SER 78 H 0.48 0.22 0.05 -0.55 8.46 8.66 2afpA2 SER 78 HA 0.32 0.30 -0.27 -0.75 4.49 4.09 2afpA2 SER 78 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.89 2afpA2 SER 78 HB3 0.13 0.06 -0.15 -0.04 3.93 3.92 2afpA2 ASP 79 H 0.09 -0.11 -0.14 -0.55 8.40 7.68 2afpA2 ASP 79 HA 0.07 0.21 0.46 -0.75 4.63 4.61 2afpA2 ASP 79 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 2afpA2 ASP 79 HB3 0.03 0.14 -0.15 -0.04 2.70 2.68 2afpA2 GLY 80 H 0.12 -0.01 -0.13 -0.55 8.43 7.86 2afpA2 GLY 80 HA2 0.07 0.01 0.30 -0.51 4.01 3.87 2afpA2 GLY 80 HA3 0.03 0.19 0.66 -0.51 4.01 4.38 2afpA2 THR 81 H 0.03 -0.29 0.01 -0.55 8.28 7.48 2afpA2 THR 81 HA -0.15 0.14 0.41 -0.75 4.39 4.04 2afpA2 THR 81 HB -0.68 0.23 0.03 -0.04 4.32 3.86 2afpA2 THR 81 HG23 -0.26 0.02 -0.00 -0.04 1.22 0.94 2afpA2 PRO 82 HA -0.02 0.11 0.44 -0.51 4.44 4.45 2afpA2 PRO 82 HB2 -0.18 -0.01 0.04 -0.04 2.28 2.08 2afpA2 PRO 82 HB3 -0.15 0.03 0.09 -0.04 2.02 1.95 2afpA2 PRO 82 HG2 -0.46 0.07 -0.10 -0.04 2.03 1.49 2afpA2 PRO 82 HG3 -0.37 0.04 0.04 -0.04 2.03 1.70 2afpA2 PRO 82 HD2 -0.43 0.11 0.11 -0.04 3.68 3.43 2afpA2 PRO 82 HD3 -0.31 0.12 0.16 -0.04 3.65 3.58 2afpA2 MET 83 H -0.01 0.09 0.10 -0.55 8.47 8.10 2afpA2 MET 83 HA 0.25 0.07 0.36 -0.75 4.52 4.44 2afpA2 MET 83 HB2 -0.04 -0.02 0.19 -0.04 2.15 2.25 2afpA2 MET 83 HB3 -0.06 0.01 0.03 -0.04 2.03 1.96 2afpA2 MET 83 HG2 0.03 0.03 0.03 -0.04 2.63 2.67 2afpA2 MET 83 HG3 0.02 -0.00 0.06 -0.04 2.56 2.60 2afpA2 MET 83 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06 2afpA2 ASN 84 H -0.16 0.16 0.05 -0.55 8.53 8.03 2afpA2 ASN 84 HA -0.22 0.25 0.58 -0.75 4.76 4.62 2afpA2 ASN 84 HB2 -0.79 -0.19 0.08 -0.04 2.88 1.94 2afpA2 ASN 84 HB3 -1.51 0.13 -0.00 -0.04 2.79 1.37 2afpA2 ASN 84 HD21 -0.04 0.04 -0.12 -0.04 7.03 6.87 2afpA2 ASN 84 HD22 -1.74 0.02 -0.11 -0.04 7.74 5.87 2afpA2 PHE 85 H 0.16 0.14 0.15 -0.55 8.34 8.23 2afpA2 PHE 85 HA -0.03 0.20 0.61 -0.75 4.62 4.64 2afpA2 PHE 85 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 2afpA2 PHE 85 HB3 0.09 -0.04 0.03 -0.04 3.06 3.11 2afpA2 PHE 85 HD2 0.00 -0.13 0.02 -0.04 7.28 7.13 2afpA2 PHE 85 HE2 -0.08 0.05 -0.09 -0.04 7.38 7.22 2afpA2 PHE 85 HZ -0.16 0.35 0.02 -0.04 7.32 7.49 2afpA2 ARG 86 H 0.16 0.08 0.05 -0.55 8.46 8.20 2afpA2 ARG 86 HA 0.14 0.13 0.44 -0.75 4.34 4.29 2afpA2 ARG 86 HB2 0.70 -0.07 -0.17 -0.04 1.90 2.32 2afpA2 ARG 86 HB3 0.07 0.04 -0.14 -0.04 1.80 1.73 2afpA2 ARG 86 HG2 0.11 0.04 0.24 -0.04 1.67 2.02 2afpA2 ARG 86 HG3 0.26 0.05 -0.12 -0.04 1.67 1.82 2afpA2 ARG 86 HD2 0.12 -0.03 -0.06 -0.04 3.22 3.21 2afpA2 ARG 86 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.10 2afpA2 SER 87 H 0.12 0.22 0.02 -0.55 8.46 8.28 2afpA2 SER 87 HA 0.53 0.01 0.44 -0.75 4.49 4.72 2afpA2 SER 87 HB2 0.08 0.03 0.16 -0.04 3.95 4.18 2afpA2 SER 87 HB3 0.18 0.09 0.07 -0.04 3.93 4.23 2afpA2 TRP 88 H 0.95 0.61 0.15 -0.55 7.97 9.14 2afpA2 TRP 88 HA 0.12 0.11 0.37 -0.75 4.62 4.47 2afpA2 TRP 88 HB2 0.27 -0.12 0.24 -0.04 3.23 3.58 2afpA2 TRP 88 HB3 0.05 0.08 -0.02 -0.04 3.23 3.30 2afpA2 TRP 88 HD1 0.28 0.14 0.00 -0.04 7.22 7.60 2afpA2 TRP 88 HE1 0.09 -0.02 -0.08 -0.04 10.20 10.15 2afpA2 TRP 88 HE3 0.02 0.04 -0.04 -0.04 7.59 7.57 2afpA2 TRP 88 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 2afpA2 TRP 88 HZ3 0.01 0.06 0.00 -0.04 7.13 7.16 2afpA2 TRP 88 HH2 0.02 0.00 -0.02 -0.04 7.19 7.14 2afpA2 CYS 89 H 0.11 -0.05 0.11 -0.55 8.50 8.13 2afpA2 CYS 89 HA 0.03 0.25 0.78 -0.75 4.58 4.88 2afpA2 CYS 89 HB2 -0.42 0.00 -0.03 -0.04 2.97 2.49 2afpA2 CYS 89 HB3 -0.14 0.06 -0.07 -0.04 2.97 2.78 2afpA2 SER 90 H -0.12 -0.15 0.02 -0.55 8.46 7.66 2afpA2 SER 90 HA 0.40 -0.10 0.35 -0.75 4.49 4.39 2afpA2 SER 90 HB2 0.17 -0.05 -0.37 -0.04 3.95 3.65 2afpA2 SER 90 HB3 0.07 0.18 0.28 -0.04 3.93 4.42 2afpA2 THR 91 H -0.73 -0.04 0.06 -0.55 8.28 7.02 2afpA2 THR 91 HA -0.16 0.11 0.31 -0.75 4.39 3.88 2afpA2 THR 91 HB -0.38 0.02 0.15 -0.04 4.32 4.07 2afpA2 THR 91 HG23 0.23 -0.01 -0.08 -0.04 1.22 1.31 2afpA2 LYS 92 H -0.00 0.14 0.10 -0.55 8.42 8.10 2afpA2 LYS 92 HA 0.06 -0.01 0.39 -0.75 4.32 4.01 2afpA2 LYS 92 HB2 0.02 0.19 -0.40 -0.04 1.87 1.65 2afpA2 LYS 92 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 2afpA2 LYS 92 HG2 0.05 -0.07 0.11 -0.04 1.46 1.50 2afpA2 LYS 92 HG3 0.06 0.08 0.13 -0.04 1.46 1.69 2afpA2 LYS 92 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 2afpA2 LYS 92 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.57 2afpA2 LYS 92 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2afpA2 LYS 92 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2afpA2 PRO 93 HA 0.01 0.13 0.52 -0.51 4.44 4.59 2afpA2 PRO 93 HB2 -0.00 -0.08 0.15 -0.04 2.28 2.31 2afpA2 PRO 93 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2afpA2 PRO 93 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 2afpA2 PRO 93 HG3 -0.01 0.07 0.04 -0.04 2.03 2.10 2afpA2 PRO 93 HD2 -0.02 -0.06 0.17 -0.04 3.68 3.72 2afpA2 PRO 93 HD3 -0.00 0.21 0.09 -0.04 3.65 3.91 2afpA2 ASP 94 H 0.00 0.05 0.09 -0.55 8.40 7.99 2afpA2 ASP 94 HA 0.00 -0.04 0.39 -0.75 4.63 4.22 2afpA2 ASP 94 HB2 0.00 -0.05 -0.27 -0.04 2.71 2.35 2afpA2 ASP 94 HB3 0.02 0.13 0.05 -0.04 2.70 2.85 2afpA2 ASP 95 H -0.01 0.20 0.15 -0.55 8.40 8.19 2afpA2 ASP 95 HA -0.03 0.13 0.32 -0.75 4.63 4.30 2afpA2 ASP 95 HB2 -0.00 0.14 -0.52 -0.04 2.71 2.28 2afpA2 ASP 95 HB3 -0.03 -0.05 -0.03 -0.04 2.70 2.55 2afpA2 VAL 96 H -0.08 0.14 0.13 -0.55 8.24 7.88 2afpA2 VAL 96 HA -0.09 0.08 0.31 -0.75 4.13 3.67 2afpA2 VAL 96 HB -0.04 0.00 0.29 -0.04 2.12 2.33 2afpA2 VAL 96 HG13 -0.05 0.00 0.10 -0.04 0.97 0.98 2afpA2 VAL 96 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 2afpA2 LEU 97 H -0.06 0.13 0.19 -0.55 8.37 8.08 2afpA2 LEU 97 HA -0.10 0.15 0.39 -0.75 4.35 4.04 2afpA2 LEU 97 HB2 -0.05 -0.01 0.19 -0.04 1.64 1.72 2afpA2 LEU 97 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 2afpA2 LEU 97 HG -0.06 -0.04 0.11 -0.04 1.64 1.61 2afpA2 LEU 97 HD13 -0.08 0.01 0.11 -0.04 0.93 0.93 2afpA2 LEU 97 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 2afpA2 ALA 98 H -0.04 0.13 -0.47 -0.55 8.40 7.48 2afpA2 ALA 98 HA -0.00 0.00 0.28 -0.75 4.34 3.87 2afpA2 ALA 98 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 2afpA2 ALA 99 H -0.07 0.58 -0.67 -0.55 8.40 7.68 2afpA2 ALA 99 HA 0.04 0.02 0.44 -0.75 4.34 4.08 2afpA2 ALA 99 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.19 2afpA2 CYS 100 H 0.02 0.26 0.22 -0.55 8.50 8.45 2afpA2 CYS 100 HA -0.44 0.36 0.67 -0.75 4.58 4.41 2afpA2 CYS 100 HB2 -0.17 0.21 -0.19 -0.04 2.97 2.78 2afpA2 CYS 100 HB3 -0.14 -0.24 0.09 -0.04 2.97 2.64 2afpA2 CYS 101 H 0.05 0.13 0.30 -0.55 8.50 8.43 2afpA2 CYS 101 HA -0.10 0.36 0.79 -0.75 4.58 4.87 2afpA2 CYS 101 HB2 -0.16 -0.05 -0.06 -0.04 2.97 2.66 2afpA2 CYS 101 HB3 -0.19 0.09 -0.02 -0.04 2.97 2.82 2afpA2 MET 102 H 0.41 0.17 0.14 -0.55 8.47 8.64 2afpA2 MET 102 HA 0.44 -0.21 0.47 -0.75 4.52 4.47 2afpA2 MET 102 HB2 0.70 0.00 -0.56 -0.04 2.15 2.26 2afpA2 MET 102 HB3 0.81 0.09 0.00 -0.04 2.03 2.88 2afpA2 MET 102 HG2 0.50 0.06 -0.04 -0.04 2.63 3.11 2afpA2 MET 102 HG3 0.40 -0.12 0.04 -0.04 2.56 2.84 2afpA2 MET 102 HE3 0.03 0.00 -0.04 -0.04 2.10 2.04 2afpA2 GLN 103 H 0.38 0.36 0.11 -0.55 8.47 8.78 2afpA2 GLN 103 HA 0.32 0.04 0.40 -0.75 4.36 4.36 2afpA2 GLN 103 HB2 -0.36 -0.04 -0.11 -0.04 2.15 1.60 2afpA2 GLN 103 HB3 -0.14 0.07 -0.07 -0.04 2.02 1.85 2afpA2 GLN 103 HG2 -0.20 -0.10 -0.50 -0.04 2.40 1.56 2afpA2 GLN 103 HG3 -0.07 0.17 -0.29 -0.04 2.39 2.16 2afpA2 GLN 103 HE21 -0.92 0.03 -0.12 -0.04 6.97 5.92 2afpA2 GLN 103 HE22 -3.22 -0.04 -0.19 -0.04 7.69 4.20 2afpA2 MET 104 H -0.01 0.33 0.06 -0.55 8.47 8.31 2afpA2 MET 104 HA 0.08 0.09 1.04 -0.75 4.52 4.98 2afpA2 MET 104 HB2 0.14 -0.05 -0.03 -0.04 2.15 2.17 2afpA2 MET 104 HB3 0.03 0.07 0.19 -0.04 2.03 2.28 2afpA2 MET 104 HG2 -0.12 0.28 -0.34 -0.04 2.63 2.41 2afpA2 MET 104 HG3 0.09 -0.19 -0.15 -0.04 2.56 2.28 2afpA2 MET 104 HE3 -0.32 -0.04 0.01 -0.04 2.10 1.72 2afpA2 THR 105 H -0.07 0.25 0.05 -0.55 8.28 7.96 2afpA2 THR 105 HA -0.18 -0.00 0.28 -0.75 4.39 3.73 2afpA2 THR 105 HB -0.14 -0.19 0.07 -0.04 4.32 4.02 2afpA2 THR 105 HG23 -0.20 0.01 -0.00 -0.04 1.22 0.98 2afpA2 ALA 106 H -0.15 0.07 -0.00 -0.55 8.40 7.77 2afpA2 ALA 106 HA -0.15 0.24 0.80 -0.75 4.34 4.47 2afpA2 ALA 106 HB3 -0.09 0.05 0.03 -0.04 1.41 1.36 2afpA2 ALA 107 H -0.15 0.10 -0.09 -0.55 8.40 7.71 2afpA2 ALA 107 HA -0.10 0.35 0.95 -0.75 4.34 4.79 2afpA2 ALA 107 HB3 -0.09 -0.03 0.00 -0.04 1.41 1.26 2afpA2 ALA 108 H -0.07 0.24 0.13 -0.55 8.40 8.16 2afpA2 ALA 108 HA -0.11 0.15 0.45 -0.75 4.34 4.07 2afpA2 ALA 108 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 2afpA2 ASP 109 H -0.06 -0.06 -0.46 -0.55 8.40 7.27 2afpA2 ASP 109 HA 0.01 0.25 0.71 -0.75 4.63 4.85 2afpA2 ASP 109 HB2 -0.01 -0.03 -0.17 -0.04 2.71 2.46 2afpA2 ASP 109 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.60 2afpA2 GLN 110 H -0.11 0.12 -0.29 -0.55 8.47 7.64 2afpA2 GLN 110 HA -0.09 0.23 0.72 -0.75 4.36 4.47 2afpA2 GLN 110 HB2 -0.12 -0.22 0.10 -0.04 2.15 1.87 2afpA2 GLN 110 HB3 -0.13 0.11 -0.11 -0.04 2.02 1.85 2afpA2 GLN 110 HG2 -0.12 -0.07 -0.01 -0.04 2.40 2.16 2afpA2 GLN 110 HG3 -0.09 0.11 0.03 -0.04 2.39 2.40 2afpA2 GLN 110 HE21 -0.05 0.00 -0.17 -0.04 6.97 6.71 2afpA2 GLN 110 HE22 -0.06 0.13 -0.07 -0.04 7.69 7.65 2afpA2 CYS 111 H -0.20 0.07 -0.07 -0.55 8.50 7.76 2afpA2 CYS 111 HA -0.33 0.05 0.22 -0.75 4.58 3.77 2afpA2 CYS 111 HB2 -0.05 -0.21 0.17 -0.04 2.97 2.84 2afpA2 CYS 111 HB3 -0.06 0.05 -0.15 -0.04 2.97 2.77 2afpA2 TRP 112 H 0.00 -0.02 0.21 -0.55 7.97 7.61 2afpA2 TRP 112 HA -0.02 0.13 0.88 -0.75 4.62 4.85 2afpA2 TRP 112 HB2 0.15 0.09 0.09 -0.04 3.23 3.53 2afpA2 TRP 112 HB3 -0.01 -0.02 0.14 -0.04 3.23 3.30 2afpA2 TRP 112 HD1 0.10 0.01 0.22 -0.04 7.22 7.51 2afpA2 TRP 112 HE1 0.28 -0.05 0.34 -0.04 10.20 10.73 2afpA2 TRP 112 HE3 0.25 0.09 -0.22 -0.04 7.59 7.67 2afpA2 TRP 112 HZ2 0.14 0.02 0.07 -0.04 7.44 7.63 2afpA2 TRP 112 HZ3 0.15 0.06 -0.05 -0.04 7.13 7.25 2afpA2 TRP 112 HH2 0.12 0.13 -0.01 -0.04 7.19 7.38 2afpA2 ASP 113 H 0.28 0.54 0.41 -0.55 8.40 9.08 2afpA2 ASP 113 HA 0.06 -0.08 0.49 -0.75 4.63 4.35 2afpA2 ASP 113 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.68 2afpA2 ASP 113 HB3 -0.23 0.15 0.03 -0.04 2.70 2.61 2afpA2 ASP 114 H 0.17 0.09 0.14 -0.55 8.40 8.26 2afpA2 ASP 114 HA 0.32 -0.12 0.47 -0.75 4.63 4.55 2afpA2 ASP 114 HB2 0.18 -0.09 0.07 -0.04 2.71 2.83 2afpA2 ASP 114 HB3 0.22 0.04 0.09 -0.04 2.70 3.01 2afpA2 LEU 115 H 0.27 -0.02 0.30 -0.55 8.37 8.37 2afpA2 LEU 115 HA 0.15 0.26 0.55 -0.75 4.35 4.56 2afpA2 LEU 115 HB2 0.17 -0.03 -0.39 -0.04 1.64 1.34 2afpA2 LEU 115 HB3 0.40 0.02 -0.21 -0.04 1.64 1.81 2afpA2 LEU 115 HG 0.14 0.04 0.17 -0.04 1.64 1.95 2afpA2 LEU 115 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 2afpA2 LEU 115 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 2afpA2 PRO 116 HA 0.06 -0.03 0.51 -0.51 4.44 4.47 2afpA2 PRO 116 HB2 0.06 0.02 -0.06 -0.04 2.28 2.26 2afpA2 PRO 116 HB3 0.04 0.18 0.03 -0.04 2.02 2.23 2afpA2 PRO 116 HG2 0.14 0.07 0.02 -0.04 2.03 2.22 2afpA2 PRO 116 HG3 0.08 0.06 0.08 -0.04 2.03 2.22 2afpA2 PRO 116 HD2 0.23 0.08 0.16 -0.04 3.68 4.11 2afpA2 PRO 116 HD3 0.13 0.24 0.24 -0.04 3.65 4.22 2afpA2 CYS 117 H -0.05 0.11 0.16 -0.55 8.50 8.16 2afpA2 CYS 117 HA -0.51 0.01 0.34 -0.75 4.58 3.67 2afpA2 CYS 117 HB2 -0.16 0.06 0.12 -0.04 2.97 2.95 2afpA2 CYS 117 HB3 -0.28 -0.06 0.01 -0.04 2.97 2.61 2afpA2 PRO 118 HA -0.03 -0.05 0.47 -0.51 4.44 4.32 2afpA2 PRO 118 HB2 0.00 0.06 0.13 -0.04 2.28 2.43 2afpA2 PRO 118 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 2afpA2 PRO 118 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 2afpA2 PRO 118 HG3 -0.03 0.05 0.04 -0.04 2.03 2.06 2afpA2 PRO 118 HD2 -0.00 -0.01 -0.29 -0.04 3.68 3.33 2afpA2 PRO 118 HD3 -0.07 0.07 0.07 -0.04 3.65 3.68 2afpA2 ALA 119 H 0.10 0.17 0.13 -0.55 8.40 8.25 2afpA2 ALA 119 HA -0.06 0.11 0.46 -0.75 4.34 4.09 2afpA2 ALA 119 HB3 0.28 0.04 -0.08 -0.04 1.41 1.62 2afpA2 SER 120 H -0.04 0.14 0.02 -0.55 8.46 8.04 2afpA2 SER 120 HA 0.12 -0.14 0.26 -0.75 4.49 3.98 2afpA2 SER 120 HB2 0.00 0.05 0.10 -0.04 3.95 4.05 2afpA2 SER 120 HB3 0.03 0.04 -0.02 -0.04 3.93 3.93 2afpA2 HIS 121 H 0.34 0.14 0.01 -0.55 8.41 8.36 2afpA2 HIS 121 HA 0.06 0.11 0.86 -0.75 4.63 4.90 2afpA2 HIS 121 HB2 -0.15 0.02 0.19 -0.04 3.26 3.28 2afpA2 HIS 121 HB3 -0.08 -0.22 0.17 -0.04 3.20 3.02 2afpA2 HIS 121 HD2 -0.18 -0.08 -0.04 -0.04 6.97 6.63 2afpA2 HIS 121 HE1 0.05 -0.03 -0.11 -0.04 7.75 7.62 2afpA2 LYS 122 H 0.13 -0.03 -0.12 -0.55 8.42 7.84 2afpA2 LYS 122 HA 0.04 0.21 0.27 -0.75 4.32 4.08 2afpA2 LYS 122 HB2 0.06 0.02 -0.31 -0.04 1.87 1.59 2afpA2 LYS 122 HB3 -0.04 0.09 0.08 -0.04 1.79 1.88 2afpA2 LYS 122 HG2 0.11 0.16 -0.32 -0.04 1.46 1.37 2afpA2 LYS 122 HG3 0.05 -0.21 -0.32 -0.04 1.46 0.94 2afpA2 LYS 122 HD2 0.07 -0.07 -0.53 -0.04 1.69 1.13 2afpA2 LYS 122 HD3 0.09 -0.21 -0.22 -0.04 1.68 1.30 2afpA2 LYS 122 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 2afpA2 LYS 122 HE3 0.06 0.05 -0.12 -0.04 2.99 2.93 2afpA2 SER 123 H -0.15 0.14 0.20 -0.55 8.46 8.10 2afpA2 SER 123 HA -0.02 0.14 0.85 -0.75 4.49 4.71 2afpA2 SER 123 HB2 -0.03 0.13 -0.10 -0.04 3.95 3.91 2afpA2 SER 123 HB3 -0.11 -0.06 -0.03 -0.04 3.93 3.69 2afpA2 VAL 124 H -0.14 0.17 0.16 -0.55 8.24 7.88 2afpA2 VAL 124 HA -0.50 0.20 1.05 -0.75 4.13 4.12 2afpA2 VAL 124 HB -0.06 -0.02 0.19 -0.04 2.12 2.19 2afpA2 VAL 124 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.01 2afpA2 VAL 124 HG23 -0.37 0.03 -0.11 -0.04 0.95 0.46 2afpA2 CYS 125 H -0.04 0.35 0.04 -0.55 8.50 8.30 2afpA2 CYS 125 HA -0.01 0.31 0.94 -0.75 4.58 5.06 2afpA2 CYS 125 HB2 0.09 -0.04 -0.02 -0.04 2.97 2.96 2afpA2 CYS 125 HB3 0.12 0.01 -0.09 -0.04 2.97 2.98 2afpA2 ALA 126 H -0.05 0.59 0.37 -0.55 8.40 8.76 2afpA2 ALA 126 HA 0.09 0.09 1.14 -0.75 4.34 4.90 2afpA2 ALA 126 HB3 0.00 -0.00 0.07 -0.04 1.41 1.45 2afpA2 MET 127 H -0.07 0.60 0.52 -0.55 8.47 8.98 2afpA2 MET 127 HA -0.22 0.13 0.86 -0.75 4.52 4.54 2afpA2 MET 127 HB2 -0.50 0.01 0.03 -0.04 2.15 1.65 2afpA2 MET 127 HB3 -0.37 0.01 0.10 -0.04 2.03 1.73 2afpA2 MET 127 HG2 -0.04 0.17 -0.40 -0.04 2.63 2.32 2afpA2 MET 127 HG3 0.19 -0.03 -0.38 -0.04 2.56 2.30 2afpA2 MET 127 HE3 -0.13 0.01 -0.17 -0.04 2.10 1.77 2afpA2 THR 128 H -0.27 0.29 0.21 -0.55 8.28 7.95 2afpA2 THR 128 HA -0.11 0.12 0.74 -0.75 4.39 4.39 2afpA2 THR 128 HB 0.03 -0.13 0.19 -0.04 4.32 4.36 2afpA2 THR 128 HG23 -0.04 0.02 -0.27 -0.04 1.22 0.88 2afpA2 PHE 129 H 0.22 0.23 0.10 -0.55 8.34 8.34 2afpA2 PHE 129 HA -0.07 0.28 0.78 -0.75 4.62 4.86 2afpA2 PHE 129 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 2afpA2 PHE 129 HB3 -0.06 0.05 0.08 -0.04 3.06 3.09 2afpA2 PHE 129 HD2 -0.09 -0.01 -0.00 -0.04 7.28 7.13 2afpA2 PHE 129 HE2 -0.15 -0.05 -0.07 -0.04 7.38 7.07 2afpA2 PHE 129 HZ -0.21 -0.05 -0.08 -0.04 7.32 6.94