============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 3.462 -8.200 1.307 -99.200 -91.000 TYR 8 0.840 3.491 7.437 -4.719 -99.200 -91.000 TYR 16 0.840 2.174 -4.015 -1.964 -99.200 -91.000 TYR 29 0.840 -11.658 -1.213 0.426 -99.200 -91.000 PHE 42 1.000 -0.989 -7.467 0.273 -99.200 -91.000 TYR 45 0.840 -1.866 -10.157 8.928 -99.200 -91.000 TYR 50 0.840 -4.872 -3.064 7.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA10 ALA 1 H 0.16 0.00 0.07 -0.55 8.40 8.09 1afpA10 ALA 1 HA 0.15 0.02 0.13 -0.75 4.34 3.89 1afpA10 ALA 1 HB3 0.15 -0.02 0.08 -0.04 1.41 1.59 1afpA10 THR 2 H 0.05 0.14 0.12 -0.55 8.28 8.04 1afpA10 THR 2 HA -0.39 0.32 0.74 -0.75 4.39 4.31 1afpA10 THR 2 HB -0.06 0.05 0.03 -0.04 4.32 4.30 1afpA10 THR 2 HG23 -0.36 -0.01 -0.30 -0.04 1.22 0.51 1afpA10 TYR 3 H -0.23 0.22 0.27 -0.55 8.29 7.99 1afpA10 TYR 3 HA 0.03 0.24 0.80 -0.75 4.56 4.87 1afpA10 TYR 3 HB2 -0.10 -0.20 0.04 -0.04 3.06 2.76 1afpA10 TYR 3 HB3 0.09 0.11 0.17 -0.04 2.98 3.31 1afpA10 TYR 3 HD2 -0.34 -0.00 -0.44 -0.04 7.15 6.32 1afpA10 TYR 3 HE2 -0.28 -0.00 -0.03 -0.04 6.85 6.50 1afpA10 ASN 4 H 0.19 0.27 0.29 -0.55 8.53 8.73 1afpA10 ASN 4 HA 0.08 0.33 1.03 -0.75 4.76 5.46 1afpA10 ASN 4 HB2 0.07 -0.02 0.02 -0.04 2.88 2.90 1afpA10 ASN 4 HB3 0.05 0.03 0.15 -0.04 2.79 2.98 1afpA10 ASN 4 HD21 0.06 0.05 -0.10 -0.04 7.03 7.01 1afpA10 ASN 4 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.73 1afpA10 GLY 5 H 0.08 0.51 0.41 -0.55 8.43 8.88 1afpA10 GLY 5 HA2 0.07 -0.02 0.43 -0.51 4.01 3.98 1afpA10 GLY 5 HA3 0.11 0.26 0.64 -0.51 4.01 4.50 1afpA10 LYS 6 H 0.02 0.28 0.22 -0.55 8.42 8.39 1afpA10 LYS 6 HA 0.06 0.41 0.77 -0.75 4.32 4.81 1afpA10 LYS 6 HB2 0.09 -0.11 -0.04 -0.04 1.87 1.77 1afpA10 LYS 6 HB3 0.13 -0.16 -0.13 -0.04 1.79 1.59 1afpA10 LYS 6 HG2 0.07 0.26 -0.16 -0.04 1.46 1.59 1afpA10 LYS 6 HG3 0.06 -0.18 -0.58 -0.04 1.46 0.72 1afpA10 LYS 6 HD2 0.11 -0.09 -0.04 -0.04 1.69 1.63 1afpA10 LYS 6 HD3 0.09 0.04 0.06 -0.04 1.68 1.83 1afpA10 LYS 6 HE2 0.05 0.04 -0.01 -0.04 2.99 3.03 1afpA10 LYS 6 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.90 1afpA10 CYS 7 H 0.08 0.65 0.18 -0.55 8.50 8.86 1afpA10 CYS 7 HA -0.09 -0.00 1.02 -0.75 4.58 4.75 1afpA10 CYS 7 HB2 0.06 -0.01 0.07 -0.04 2.97 3.05 1afpA10 CYS 7 HB3 0.04 -0.03 0.14 -0.04 2.97 3.08 1afpA10 TYR 8 H 0.06 0.25 0.10 -0.55 8.29 8.15 1afpA10 TYR 8 HA 0.02 0.08 0.93 -0.75 4.56 4.84 1afpA10 TYR 8 HB2 0.02 -0.00 0.03 -0.04 3.06 3.06 1afpA10 TYR 8 HB3 0.02 -0.09 -0.03 -0.04 2.98 2.84 1afpA10 TYR 8 HD2 0.02 0.06 -0.37 -0.04 7.15 6.82 1afpA10 TYR 8 HE2 0.01 0.03 -0.10 -0.04 6.85 6.76 1afpA10 LYS 9 H 0.10 0.03 0.08 -0.55 8.42 8.09 1afpA10 LYS 9 HA 0.07 0.19 0.32 -0.75 4.32 4.15 1afpA10 LYS 9 HB2 0.04 -0.22 0.14 -0.04 1.87 1.79 1afpA10 LYS 9 HB3 0.03 0.06 0.01 -0.04 1.79 1.85 1afpA10 LYS 9 HG2 0.04 0.19 -0.10 -0.04 1.46 1.54 1afpA10 LYS 9 HG3 0.05 -0.19 -1.03 -0.04 1.46 0.24 1afpA10 LYS 9 HD2 0.02 0.17 0.03 -0.04 1.69 1.87 1afpA10 LYS 9 HD3 0.02 -0.13 -0.02 -0.04 1.68 1.52 1afpA10 LYS 9 HE2 0.03 0.19 0.03 -0.04 2.99 3.19 1afpA10 LYS 9 HE3 0.02 0.04 0.08 -0.04 2.99 3.09 1afpA10 LYS 10 H 0.03 0.04 0.02 -0.55 8.42 7.96 1afpA10 LYS 10 HA 0.03 0.14 0.34 -0.75 4.32 4.08 1afpA10 LYS 10 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1afpA10 LYS 10 HB3 0.03 -0.10 0.10 -0.04 1.79 1.77 1afpA10 LYS 10 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1afpA10 LYS 10 HG3 0.02 0.07 -0.01 -0.04 1.46 1.49 1afpA10 LYS 10 HD2 0.00 -0.04 0.05 -0.04 1.69 1.65 1afpA10 LYS 10 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1afpA10 LYS 10 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1afpA10 LYS 10 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1afpA10 ASP 11 H 0.11 -0.02 -0.18 -0.55 8.40 7.77 1afpA10 ASP 11 HA 0.06 0.11 0.30 -0.75 4.63 4.34 1afpA10 ASP 11 HB2 0.18 -0.07 0.03 -0.04 2.71 2.81 1afpA10 ASP 11 HB3 0.13 -0.07 -0.15 -0.04 2.70 2.56 1afpA10 ASN 12 H 0.09 -0.12 -1.27 -0.55 8.53 6.69 1afpA10 ASN 12 HA 0.07 0.02 0.54 -0.75 4.76 4.63 1afpA10 ASN 12 HB2 0.05 0.26 0.15 -0.04 2.88 3.29 1afpA10 ASN 12 HB3 0.04 0.03 0.01 -0.04 2.79 2.83 1afpA10 ASN 12 HD21 0.04 0.06 0.07 -0.04 7.03 7.16 1afpA10 ASN 12 HD22 0.05 0.02 0.06 -0.04 7.74 7.83 1afpA10 ILE 13 H 0.06 0.07 -0.03 -0.55 8.25 7.81 1afpA10 ILE 13 HA 0.03 0.05 0.86 -0.75 4.18 4.37 1afpA10 ILE 13 HB -0.00 -0.13 -0.20 -0.04 1.89 1.52 1afpA10 ILE 13 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 1afpA10 ILE 13 HG13 0.00 -0.16 -0.19 -0.04 1.21 0.82 1afpA10 ILE 13 HG23 0.02 0.08 -0.19 -0.04 0.93 0.80 1afpA10 ILE 13 HD13 -0.18 -0.04 -0.36 -0.04 0.88 0.27 1afpA10 CYS 14 H 0.05 0.24 -0.12 -0.55 8.50 8.11 1afpA10 CYS 14 HA 0.03 0.13 0.89 -0.75 4.58 4.87 1afpA10 CYS 14 HB2 0.11 0.31 0.01 -0.04 2.97 3.35 1afpA10 CYS 14 HB3 0.18 -0.07 -0.16 -0.04 2.97 2.88 1afpA10 LYS 15 H -0.10 0.67 0.29 -0.55 8.42 8.73 1afpA10 LYS 15 HA -0.14 0.10 0.75 -0.75 4.32 4.28 1afpA10 LYS 15 HB2 -0.38 0.12 0.14 -0.04 1.87 1.71 1afpA10 LYS 15 HB3 -0.17 -0.02 -0.02 -0.04 1.79 1.54 1afpA10 LYS 15 HG2 -0.20 0.02 -0.06 -0.04 1.46 1.18 1afpA10 LYS 15 HG3 -0.23 -0.09 -0.14 -0.04 1.46 0.96 1afpA10 LYS 15 HD2 -0.76 -0.08 -0.10 -0.04 1.69 0.71 1afpA10 LYS 15 HD3 -0.44 0.02 -0.07 -0.04 1.68 1.15 1afpA10 LYS 15 HE2 -0.07 0.04 -0.07 -0.04 2.99 2.84 1afpA10 LYS 15 HE3 -0.10 -0.01 -0.08 -0.04 2.99 2.76 1afpA10 TYR 16 H -0.37 0.35 0.25 -0.55 8.29 7.98 1afpA10 TYR 16 HA -0.01 0.13 0.53 -0.75 4.56 4.45 1afpA10 TYR 16 HB2 0.10 -0.02 -0.10 -0.04 3.06 2.99 1afpA10 TYR 16 HB3 0.07 0.10 -0.57 -0.04 2.98 2.53 1afpA10 TYR 16 HD2 -0.00 0.10 -0.56 -0.04 7.15 6.65 1afpA10 TYR 16 HE2 -0.13 -0.07 -0.25 -0.04 6.85 6.36 1afpA10 LYS 17 H 0.10 0.32 0.23 -0.55 8.42 8.53 1afpA10 LYS 17 HA -0.13 0.09 0.71 -0.75 4.32 4.24 1afpA10 LYS 17 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.99 1afpA10 LYS 17 HB3 -0.07 0.04 -0.08 -0.04 1.79 1.65 1afpA10 LYS 17 HG2 -0.06 0.30 -0.00 -0.04 1.46 1.66 1afpA10 LYS 17 HG3 -0.07 -0.03 0.13 -0.04 1.46 1.45 1afpA10 LYS 17 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.63 1afpA10 LYS 17 HD3 -0.02 0.01 0.06 -0.04 1.68 1.69 1afpA10 LYS 17 HE2 -0.03 0.07 0.06 -0.04 2.99 3.06 1afpA10 LYS 17 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.84 1afpA10 ALA 18 H -0.18 0.04 -0.18 -0.55 8.40 7.53 1afpA10 ALA 18 HA -0.40 0.20 0.50 -0.75 4.34 3.88 1afpA10 ALA 18 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.18 1afpA10 GLN 19 H -0.38 0.18 0.10 -0.55 8.47 7.83 1afpA10 GLN 19 HA -0.17 0.13 0.25 -0.75 4.36 3.81 1afpA10 GLN 19 HB2 -0.02 0.06 0.06 -0.04 2.15 2.20 1afpA10 GLN 19 HB3 -0.07 0.02 0.13 -0.04 2.02 2.06 1afpA10 GLN 19 HG2 -0.05 -0.20 0.00 -0.04 2.40 2.11 1afpA10 GLN 19 HG3 -0.03 0.09 -0.37 -0.04 2.39 2.03 1afpA10 GLN 19 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1afpA10 GLN 19 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1afpA10 SER 20 H -0.10 -0.06 -0.49 -0.55 8.46 7.27 1afpA10 SER 20 HA -0.04 0.08 0.33 -0.75 4.49 4.11 1afpA10 SER 20 HB2 -0.05 0.01 -0.05 -0.04 3.95 3.81 1afpA10 SER 20 HB3 -0.04 0.05 0.06 -0.04 3.93 3.96 1afpA10 GLY 21 H -0.10 0.12 -0.17 -0.55 8.43 7.74 1afpA10 GLY 21 HA2 -0.06 0.07 0.23 -0.51 4.01 3.73 1afpA10 GLY 21 HA3 -0.05 0.18 0.82 -0.51 4.01 4.45 1afpA10 LYS 22 H -0.08 -0.08 -0.04 -0.55 8.42 7.67 1afpA10 LYS 22 HA -0.06 0.19 0.53 -0.75 4.32 4.22 1afpA10 LYS 22 HB2 -0.06 0.04 0.08 -0.04 1.87 1.90 1afpA10 LYS 22 HB3 -0.09 -0.08 0.22 -0.04 1.79 1.80 1afpA10 LYS 22 HG2 -0.07 0.08 0.04 -0.04 1.46 1.46 1afpA10 LYS 22 HG3 -0.05 0.03 0.05 -0.04 1.46 1.45 1afpA10 LYS 22 HD2 -0.06 0.00 0.07 -0.04 1.69 1.66 1afpA10 LYS 22 HD3 -0.09 0.07 0.18 -0.04 1.68 1.80 1afpA10 LYS 22 HE2 -0.07 0.04 0.07 -0.04 2.99 2.99 1afpA10 LYS 22 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1afpA10 THR 23 H -0.12 0.25 0.19 -0.55 8.28 8.05 1afpA10 THR 23 HA -0.21 0.13 0.73 -0.75 4.39 4.29 1afpA10 THR 23 HB -0.11 -0.05 -0.07 -0.04 4.32 4.05 1afpA10 THR 23 HG23 -0.18 -0.01 -0.14 -0.04 1.22 0.85 1afpA10 ALA 24 H -0.64 0.96 0.35 -0.55 8.40 8.53 1afpA10 ALA 24 HA -0.31 0.14 0.98 -0.75 4.34 4.39 1afpA10 ALA 24 HB3 -0.42 0.01 -0.06 -0.04 1.41 0.91 1afpA10 ILE 25 H -0.22 0.16 0.16 -0.55 8.25 7.80 1afpA10 ILE 25 HA -0.19 0.26 0.86 -0.75 4.18 4.35 1afpA10 ILE 25 HB -0.08 0.02 0.05 -0.04 1.89 1.84 1afpA10 ILE 25 HG12 -0.17 -0.00 -0.16 -0.04 1.49 1.12 1afpA10 ILE 25 HG13 -0.16 -0.03 -0.08 -0.04 1.21 0.90 1afpA10 ILE 25 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1afpA10 ILE 25 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1afpA10 CYS 26 H 0.11 0.36 0.11 -0.55 8.50 8.53 1afpA10 CYS 26 HA 0.09 0.13 0.89 -0.75 4.58 4.93 1afpA10 CYS 26 HB2 0.37 0.01 -0.19 -0.04 2.97 3.11 1afpA10 CYS 26 HB3 0.33 -0.00 0.08 -0.04 2.97 3.34 1afpA10 LYS 27 H 0.02 0.11 0.10 -0.55 8.42 8.09 1afpA10 LYS 27 HA 0.02 -0.03 0.50 -0.75 4.32 4.06 1afpA10 LYS 27 HB2 -0.00 0.11 0.08 -0.04 1.87 2.01 1afpA10 LYS 27 HB3 0.00 -0.01 0.16 -0.04 1.79 1.89 1afpA10 LYS 27 HG2 -0.01 -0.04 0.11 -0.04 1.46 1.48 1afpA10 LYS 27 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.46 1afpA10 LYS 27 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.63 1afpA10 LYS 27 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 1afpA10 LYS 27 HE2 -0.14 0.10 -0.05 -0.04 2.99 2.86 1afpA10 LYS 27 HE3 -0.05 0.04 -0.13 -0.04 2.99 2.82 1afpA10 CYS 28 H 0.03 0.67 0.43 -0.55 8.50 9.09 1afpA10 CYS 28 HA 0.05 0.09 0.28 -0.75 4.58 4.25 1afpA10 CYS 28 HB2 0.05 0.13 -0.19 -0.04 2.97 2.92 1afpA10 CYS 28 HB3 0.07 0.02 0.08 -0.04 2.97 3.10 1afpA10 TYR 29 H 0.13 0.17 -0.15 -0.55 8.29 7.89 1afpA10 TYR 29 HA -0.01 0.20 0.46 -0.75 4.56 4.45 1afpA10 TYR 29 HB2 -0.05 0.11 -0.39 -0.04 3.06 2.69 1afpA10 TYR 29 HB3 -0.05 -0.14 0.03 -0.04 2.98 2.77 1afpA10 TYR 29 HD2 -0.06 0.03 -0.01 -0.04 7.15 7.07 1afpA10 TYR 29 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.76 1afpA10 VAL 30 H -0.34 0.16 0.09 -0.55 8.24 7.61 1afpA10 VAL 30 HA -0.01 0.10 0.38 -0.75 4.13 3.85 1afpA10 VAL 30 HB -0.27 -0.00 0.03 -0.04 2.12 1.84 1afpA10 VAL 30 HG13 -0.10 0.01 0.05 -0.04 0.97 0.89 1afpA10 VAL 30 HG23 -0.56 0.01 0.07 -0.04 0.95 0.42 1afpA10 LYS 31 H -0.01 -0.04 -0.53 -0.55 8.42 7.28 1afpA10 LYS 31 HA -0.01 0.22 0.86 -0.75 4.32 4.63 1afpA10 LYS 31 HB2 -0.04 -0.13 0.06 -0.04 1.87 1.72 1afpA10 LYS 31 HB3 -0.00 0.10 0.10 -0.04 1.79 1.95 1afpA10 LYS 31 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1afpA10 LYS 31 HG3 -0.03 0.10 -0.04 -0.04 1.46 1.46 1afpA10 LYS 31 HD2 -0.08 0.02 -0.18 -0.04 1.69 1.41 1afpA10 LYS 31 HD3 -0.10 -0.09 -0.08 -0.04 1.68 1.36 1afpA10 LYS 31 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 1afpA10 LYS 31 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 1afpA10 LYS 32 H 0.02 0.23 -0.17 -0.55 8.42 7.96 1afpA10 LYS 32 HA 0.05 -0.07 0.32 -0.75 4.32 3.87 1afpA10 LYS 32 HB2 0.04 0.03 0.12 -0.04 1.87 2.01 1afpA10 LYS 32 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 1afpA10 LYS 32 HG2 0.04 0.35 -0.28 -0.04 1.46 1.52 1afpA10 LYS 32 HG3 0.04 -0.10 0.14 -0.04 1.46 1.50 1afpA10 LYS 32 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1afpA10 LYS 32 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1afpA10 LYS 32 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1afpA10 LYS 32 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1afpA10 CYS 33 H 0.05 0.03 0.13 -0.55 8.50 8.16 1afpA10 CYS 33 HA 0.05 0.19 0.33 -0.75 4.58 4.40 1afpA10 CYS 33 HB2 0.07 0.11 -0.11 -0.04 2.97 3.00 1afpA10 CYS 33 HB3 0.07 0.04 -0.18 -0.04 2.97 2.86 1afpA10 PRO 34 HA 0.03 0.14 0.54 -0.51 4.44 4.64 1afpA10 PRO 34 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 1afpA10 PRO 34 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1afpA10 PRO 34 HG2 0.05 -0.02 0.14 -0.04 2.03 2.15 1afpA10 PRO 34 HG3 0.04 0.15 0.10 -0.04 2.03 2.28 1afpA10 PRO 34 HD2 0.06 -0.01 0.15 -0.04 3.68 3.84 1afpA10 PRO 34 HD3 0.05 0.31 0.20 -0.04 3.65 4.17 1afpA10 ARG 35 H 0.06 0.22 -0.05 -0.55 8.46 8.14 1afpA10 ARG 35 HA 0.04 -0.08 0.36 -0.75 4.34 3.91 1afpA10 ARG 35 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 1afpA10 ARG 35 HB3 0.02 0.30 0.20 -0.04 1.80 2.28 1afpA10 ARG 35 HG2 0.04 -0.12 -0.23 -0.04 1.67 1.32 1afpA10 ARG 35 HG3 0.04 0.09 -0.12 -0.04 1.67 1.64 1afpA10 ARG 35 HD2 0.02 0.04 -0.04 -0.04 3.22 3.19 1afpA10 ARG 35 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1afpA10 ASP 36 H 0.03 0.00 0.23 -0.55 8.40 8.12 1afpA10 ASP 36 HA 0.26 0.18 0.66 -0.75 4.63 4.98 1afpA10 ASP 36 HB2 -0.15 -0.14 0.24 -0.04 2.71 2.62 1afpA10 ASP 36 HB3 -0.08 0.07 0.12 -0.04 2.70 2.77 1afpA10 GLY 37 H 0.33 0.15 0.15 -0.55 8.43 8.51 1afpA10 GLY 37 HA2 0.14 -0.04 0.35 -0.51 4.01 3.96 1afpA10 GLY 37 HA3 0.08 0.15 0.68 -0.51 4.01 4.41 1afpA10 ALA 38 H 0.10 0.64 -0.17 -0.55 8.40 8.43 1afpA10 ALA 38 HA 0.06 -0.04 0.46 -0.75 4.34 4.06 1afpA10 ALA 38 HB3 0.07 0.00 0.18 -0.04 1.41 1.61 1afpA10 LYS 39 H 0.05 0.02 0.33 -0.55 8.42 8.26 1afpA10 LYS 39 HA 0.06 0.35 0.74 -0.75 4.32 4.71 1afpA10 LYS 39 HB2 0.04 -0.01 0.25 -0.04 1.87 2.11 1afpA10 LYS 39 HB3 0.04 -0.07 0.15 -0.04 1.79 1.87 1afpA10 LYS 39 HG2 0.05 0.11 0.32 -0.04 1.46 1.90 1afpA10 LYS 39 HG3 0.04 -0.05 0.12 -0.04 1.46 1.52 1afpA10 LYS 39 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 1afpA10 LYS 39 HD3 0.03 -0.00 -0.17 -0.04 1.68 1.50 1afpA10 LYS 39 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1afpA10 LYS 39 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 1afpA10 CYS 40 H 0.06 0.44 0.31 -0.55 8.50 8.76 1afpA10 CYS 40 HA 0.06 0.17 0.62 -0.75 4.58 4.68 1afpA10 CYS 40 HB2 0.08 0.03 -0.24 -0.04 2.97 2.80 1afpA10 CYS 40 HB3 0.07 0.08 -0.11 -0.04 2.97 2.96 1afpA10 GLU 41 H 0.06 0.50 0.14 -0.55 8.60 8.76 1afpA10 GLU 41 HA 0.03 0.10 0.57 -0.75 4.29 4.25 1afpA10 GLU 41 HB2 -0.09 -0.07 -0.01 -0.04 2.09 1.88 1afpA10 GLU 41 HB3 -0.01 0.09 0.11 -0.04 1.99 2.14 1afpA10 GLU 41 HG2 -0.06 -0.08 0.08 -0.04 2.34 2.23 1afpA10 GLU 41 HG3 -0.12 -0.02 -0.05 -0.04 2.34 2.11 1afpA10 PHE 42 H -0.05 0.13 -0.02 -0.55 8.34 7.84 1afpA10 PHE 42 HA -0.27 0.21 0.91 -0.75 4.62 4.71 1afpA10 PHE 42 HB2 -0.92 0.06 -0.15 -0.04 3.15 2.10 1afpA10 PHE 42 HB3 -0.77 -0.08 0.12 -0.04 3.06 2.29 1afpA10 PHE 42 HD2 -1.06 -0.02 -0.22 -0.04 7.28 5.94 1afpA10 PHE 42 HE2 -0.12 0.06 -0.16 -0.04 7.38 7.12 1afpA10 PHE 42 HZ -0.03 0.02 -0.09 -0.04 7.32 7.18 1afpA10 ASP 43 H -0.42 0.41 0.27 -0.55 8.40 8.11 1afpA10 ASP 43 HA -0.85 0.10 0.59 -0.75 4.63 3.72 1afpA10 ASP 43 HB2 -0.21 0.03 0.27 -0.04 2.71 2.76 1afpA10 ASP 43 HB3 -0.84 -0.18 0.08 -0.04 2.70 1.72 1afpA10 SER 44 H -0.80 0.21 0.07 -0.55 8.46 7.40 1afpA10 SER 44 HA -0.37 0.18 0.51 -0.75 4.49 4.05 1afpA10 SER 44 HB2 0.04 0.03 0.11 -0.04 3.95 4.08 1afpA10 SER 44 HB3 -0.09 0.16 0.02 -0.04 3.93 3.98 1afpA10 TYR 45 H -0.65 -0.09 -0.45 -0.55 8.29 6.55 1afpA10 TYR 45 HA -0.05 0.19 0.55 -0.75 4.56 4.49 1afpA10 TYR 45 HB2 -0.05 -0.02 -0.02 -0.04 3.06 2.93 1afpA10 TYR 45 HB3 -0.04 0.07 0.03 -0.04 2.98 3.00 1afpA10 TYR 45 HD2 -0.08 0.06 -0.16 -0.04 7.15 6.93 1afpA10 TYR 45 HE2 -0.10 0.04 -0.01 -0.04 6.85 6.73 1afpA10 LYS 46 H -0.14 -0.09 -0.11 -0.55 8.42 7.52 1afpA10 LYS 46 HA -0.00 0.29 0.92 -0.75 4.32 4.77 1afpA10 LYS 46 HB2 -0.04 -0.14 0.11 -0.04 1.87 1.76 1afpA10 LYS 46 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1afpA10 LYS 46 HG2 0.05 0.17 -0.25 -0.04 1.46 1.39 1afpA10 LYS 46 HG3 0.11 -0.08 -0.14 -0.04 1.46 1.31 1afpA10 LYS 46 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1afpA10 LYS 46 HD3 0.04 0.04 -0.04 -0.04 1.68 1.67 1afpA10 LYS 46 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.03 1afpA10 LYS 46 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1afpA10 GLY 47 H -0.34 0.06 0.21 -0.55 8.43 7.81 1afpA10 GLY 47 HA2 -0.52 0.07 0.26 -0.51 4.01 3.32 1afpA10 GLY 47 HA3 -0.11 0.22 0.83 -0.51 4.01 4.44 1afpA10 LYS 48 H -0.28 -0.12 0.17 -0.55 8.42 7.64 1afpA10 LYS 48 HA -0.12 0.29 0.83 -0.75 4.32 4.57 1afpA10 LYS 48 HB2 -0.19 -0.08 0.05 -0.04 1.87 1.60 1afpA10 LYS 48 HB3 -0.12 0.02 -0.08 -0.04 1.79 1.57 1afpA10 LYS 48 HG2 -0.07 -0.01 -0.29 -0.04 1.46 1.05 1afpA10 LYS 48 HG3 0.06 -0.01 -0.08 -0.04 1.46 1.39 1afpA10 LYS 48 HD2 -0.28 -0.03 -0.05 -0.04 1.69 1.29 1afpA10 LYS 48 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1afpA10 LYS 48 HE2 -0.15 -0.03 -0.10 -0.04 2.99 2.67 1afpA10 LYS 48 HE3 -0.25 0.05 -0.04 -0.04 2.99 2.71 1afpA10 CYS 49 H -0.03 0.29 0.02 -0.55 8.50 8.23 1afpA10 CYS 49 HA -0.02 0.11 0.76 -0.75 4.58 4.68 1afpA10 CYS 49 HB2 0.11 0.09 0.05 -0.04 2.97 3.18 1afpA10 CYS 49 HB3 0.08 0.00 -0.04 -0.04 2.97 2.98 1afpA10 TYR 50 H 0.23 0.26 0.12 -0.55 8.29 8.35 1afpA10 TYR 50 HA -0.02 -0.06 0.30 -0.75 4.56 4.02 1afpA10 TYR 50 HB2 -0.08 0.16 0.28 -0.04 3.06 3.37 1afpA10 TYR 50 HB3 -0.03 0.01 0.07 -0.04 2.98 2.98 1afpA10 TYR 50 HD2 -0.11 0.05 0.07 -0.04 7.15 7.12 1afpA10 TYR 50 HE2 -0.09 -0.04 0.03 -0.04 6.85 6.71 1afpA10 CYS 51 H 0.02 0.08 0.14 -0.55 8.50 8.19 1afpA10 CYS 51 HA 0.07 0.19 0.55 -0.75 4.58 4.63 1afpA10 CYS 51 HB2 0.04 0.15 0.02 -0.04 2.97 3.14 1afpA10 CYS 51 HB3 0.06 -0.04 -0.03 -0.04 2.97 2.92