============================================================================= 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 4.093 -8.343 2.443 -99.200 -91.000 TYR 8 0.840 3.341 7.424 -4.724 -99.200 -91.000 TYR 16 0.840 3.128 -4.176 -1.156 -99.200 -91.000 TYR 29 0.840 -10.054 -1.608 1.459 -99.200 -91.000 PHE 42 1.000 -0.230 -6.965 0.560 -99.200 -91.000 TYR 45 0.840 -1.307 -10.584 7.927 -99.200 -91.000 TYR 50 0.840 -5.159 -3.418 7.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA16 ALA 1 H 0.10 0.00 0.08 -0.55 8.40 8.04 1afpA16 ALA 1 HA -0.15 0.02 0.17 -0.75 4.34 3.62 1afpA16 ALA 1 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 1afpA16 THR 2 H -0.02 0.09 0.10 -0.55 8.28 7.90 1afpA16 THR 2 HA -0.27 0.19 0.51 -0.75 4.39 4.06 1afpA16 THR 2 HB -0.06 -0.01 -0.07 -0.04 4.32 4.14 1afpA16 THR 2 HG23 -0.21 -0.08 -0.09 -0.04 1.22 0.80 1afpA16 TYR 3 H 0.22 0.31 0.27 -0.55 8.29 8.55 1afpA16 TYR 3 HA 0.11 0.16 0.95 -0.75 4.56 5.02 1afpA16 TYR 3 HB2 0.27 -0.17 0.15 -0.04 3.06 3.27 1afpA16 TYR 3 HB3 0.41 0.14 0.13 -0.04 2.98 3.62 1afpA16 TYR 3 HD2 0.04 0.08 -0.08 -0.04 7.15 7.15 1afpA16 TYR 3 HE2 -0.14 -0.19 -0.17 -0.04 6.85 6.31 1afpA16 ASN 4 H 0.14 0.13 0.15 -0.55 8.53 8.41 1afpA16 ASN 4 HA 0.11 0.16 0.64 -0.75 4.76 4.91 1afpA16 ASN 4 HB2 0.09 0.00 0.03 -0.04 2.88 2.96 1afpA16 ASN 4 HB3 0.07 0.03 0.15 -0.04 2.79 3.00 1afpA16 ASN 4 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 1afpA16 ASN 4 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 1afpA16 GLY 5 H 0.10 0.37 0.43 -0.55 8.43 8.78 1afpA16 GLY 5 HA2 0.12 -0.01 0.41 -0.51 4.01 4.02 1afpA16 GLY 5 HA3 0.20 0.10 0.56 -0.51 4.01 4.36 1afpA16 LYS 6 H 0.14 0.72 0.38 -0.55 8.42 9.10 1afpA16 LYS 6 HA 0.05 0.34 0.92 -0.75 4.32 4.87 1afpA16 LYS 6 HB2 0.05 -0.08 -0.01 -0.04 1.87 1.79 1afpA16 LYS 6 HB3 -0.04 -0.07 -0.20 -0.04 1.79 1.44 1afpA16 LYS 6 HG2 0.02 0.13 -0.22 -0.04 1.46 1.35 1afpA16 LYS 6 HG3 0.06 -0.15 -0.33 -0.04 1.46 1.01 1afpA16 LYS 6 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 1afpA16 LYS 6 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 1afpA16 LYS 6 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1afpA16 LYS 6 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1afpA16 CYS 7 H 0.00 0.54 0.22 -0.55 8.50 8.71 1afpA16 CYS 7 HA 0.24 -0.02 1.04 -0.75 4.58 5.09 1afpA16 CYS 7 HB2 0.09 -0.01 0.11 -0.04 2.97 3.12 1afpA16 CYS 7 HB3 0.09 -0.07 0.05 -0.04 2.97 3.00 1afpA16 TYR 8 H 0.30 0.51 0.24 -0.55 8.29 8.80 1afpA16 TYR 8 HA 0.01 0.10 0.96 -0.75 4.56 4.87 1afpA16 TYR 8 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 1afpA16 TYR 8 HB3 0.01 -0.11 0.00 -0.04 2.98 2.83 1afpA16 TYR 8 HD2 0.01 -0.07 -0.21 -0.04 7.15 6.84 1afpA16 TYR 8 HE2 0.01 0.08 -0.10 -0.04 6.85 6.80 1afpA16 LYS 9 H 0.04 0.06 0.14 -0.55 8.42 8.11 1afpA16 LYS 9 HA 0.04 0.23 0.67 -0.75 4.32 4.51 1afpA16 LYS 9 HB2 0.01 0.20 -0.06 -0.04 1.87 1.98 1afpA16 LYS 9 HB3 0.01 0.03 -0.40 -0.04 1.79 1.38 1afpA16 LYS 9 HG2 0.00 -0.36 0.25 -0.04 1.46 1.31 1afpA16 LYS 9 HG3 0.02 0.05 0.06 -0.04 1.46 1.56 1afpA16 LYS 9 HD2 -0.00 0.31 0.02 -0.04 1.69 1.97 1afpA16 LYS 9 HD3 -0.01 -0.03 0.13 -0.04 1.68 1.73 1afpA16 LYS 9 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1afpA16 LYS 9 HE3 0.00 0.09 -0.01 -0.04 2.99 3.02 1afpA16 LYS 10 H 0.07 0.01 0.13 -0.55 8.42 8.08 1afpA16 LYS 10 HA 0.04 0.17 0.39 -0.75 4.32 4.16 1afpA16 LYS 10 HB2 0.07 -0.10 0.16 -0.04 1.87 1.96 1afpA16 LYS 10 HB3 0.07 0.06 -0.03 -0.04 1.79 1.85 1afpA16 LYS 10 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 1afpA16 LYS 10 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1afpA16 LYS 10 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1afpA16 LYS 10 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1afpA16 LYS 10 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 1afpA16 LYS 10 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1afpA16 ASP 11 H 0.13 -0.22 -0.70 -0.55 8.40 7.06 1afpA16 ASP 11 HA 0.02 0.28 0.80 -0.75 4.63 4.98 1afpA16 ASP 11 HB2 0.07 -0.16 -0.09 -0.04 2.71 2.49 1afpA16 ASP 11 HB3 -0.03 0.03 -0.13 -0.04 2.70 2.53 1afpA16 ASN 12 H 0.08 -0.22 -0.54 -0.55 8.53 7.31 1afpA16 ASN 12 HA 0.06 0.00 0.61 -0.75 4.76 4.68 1afpA16 ASN 12 HB2 0.03 0.09 0.08 -0.04 2.88 3.04 1afpA16 ASN 12 HB3 0.03 0.11 -0.14 -0.04 2.79 2.75 1afpA16 ASN 12 HD21 0.04 0.33 0.21 -0.04 7.03 7.57 1afpA16 ASN 12 HD22 0.03 -0.00 0.23 -0.04 7.74 7.95 1afpA16 ILE 13 H 0.11 0.23 0.19 -0.55 8.25 8.23 1afpA16 ILE 13 HA 0.05 0.06 0.65 -0.75 4.18 4.19 1afpA16 ILE 13 HB 0.01 -0.14 -0.11 -0.04 1.89 1.60 1afpA16 ILE 13 HG12 -0.07 0.09 -0.21 -0.04 1.49 1.27 1afpA16 ILE 13 HG13 0.03 -0.18 -0.41 -0.04 1.21 0.62 1afpA16 ILE 13 HG23 0.00 0.09 -0.03 -0.04 0.93 0.95 1afpA16 ILE 13 HD13 -0.12 0.00 -0.32 -0.04 0.88 0.41 1afpA16 CYS 14 H 0.05 0.16 -0.09 -0.55 8.50 8.07 1afpA16 CYS 14 HA 0.13 0.15 1.02 -0.75 4.58 5.13 1afpA16 CYS 14 HB2 0.07 -0.01 -0.22 -0.04 2.97 2.77 1afpA16 CYS 14 HB3 0.04 0.28 0.03 -0.04 2.97 3.27 1afpA16 LYS 15 H 0.21 0.68 0.34 -0.55 8.42 9.09 1afpA16 LYS 15 HA 0.11 0.11 0.80 -0.75 4.32 4.59 1afpA16 LYS 15 HB2 0.25 -0.09 0.10 -0.04 1.87 2.10 1afpA16 LYS 15 HB3 0.05 0.13 0.11 -0.04 1.79 2.05 1afpA16 LYS 15 HG2 -0.09 0.18 0.09 -0.04 1.46 1.60 1afpA16 LYS 15 HG3 -0.02 -0.26 -0.26 -0.04 1.46 0.88 1afpA16 LYS 15 HD2 -1.05 -0.14 -0.12 -0.04 1.69 0.34 1afpA16 LYS 15 HD3 -0.24 0.03 -0.04 -0.04 1.68 1.39 1afpA16 LYS 15 HE2 -0.32 -0.05 -0.08 -0.04 2.99 2.50 1afpA16 LYS 15 HE3 -0.60 -0.04 -0.06 -0.04 2.99 2.26 1afpA16 TYR 16 H 0.07 0.09 -0.25 -0.55 8.29 7.65 1afpA16 TYR 16 HA 0.05 0.12 0.77 -0.75 4.56 4.74 1afpA16 TYR 16 HB2 0.10 0.22 -0.10 -0.04 3.06 3.25 1afpA16 TYR 16 HB3 0.06 -0.03 -0.53 -0.04 2.98 2.44 1afpA16 TYR 16 HD2 0.03 0.03 -0.23 -0.04 7.15 6.93 1afpA16 TYR 16 HE2 -0.51 0.04 -0.25 -0.04 6.85 6.10 1afpA16 LYS 17 H 0.33 0.27 0.09 -0.55 8.42 8.56 1afpA16 LYS 17 HA -0.23 0.25 1.02 -0.75 4.32 4.60 1afpA16 LYS 17 HB2 0.13 0.00 0.09 -0.04 1.87 2.06 1afpA16 LYS 17 HB3 0.10 0.07 -0.01 -0.04 1.79 1.91 1afpA16 LYS 17 HG2 -0.04 0.05 0.11 -0.04 1.46 1.54 1afpA16 LYS 17 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.33 1afpA16 LYS 17 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1afpA16 LYS 17 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1afpA16 LYS 17 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1afpA16 LYS 17 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1afpA16 ALA 18 H -0.28 0.30 0.04 -0.55 8.40 7.93 1afpA16 ALA 18 HA -0.27 0.16 0.48 -0.75 4.34 3.96 1afpA16 ALA 18 HB3 -0.19 -0.01 -0.05 -0.04 1.41 1.12 1afpA16 GLN 19 H 0.03 0.15 0.16 -0.55 8.47 8.26 1afpA16 GLN 19 HA 0.39 0.18 0.36 -0.75 4.36 4.53 1afpA16 GLN 19 HB2 0.20 0.02 0.16 -0.04 2.15 2.49 1afpA16 GLN 19 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 1afpA16 GLN 19 HG2 0.15 0.00 0.04 -0.04 2.40 2.55 1afpA16 GLN 19 HG3 0.12 0.02 -0.00 -0.04 2.39 2.48 1afpA16 GLN 19 HE21 0.12 -0.01 0.15 -0.04 6.97 7.19 1afpA16 GLN 19 HE22 0.11 0.04 0.07 -0.04 7.69 7.86 1afpA16 SER 20 H 0.02 -0.13 -0.34 -0.55 8.46 7.46 1afpA16 SER 20 HA 0.04 0.33 0.91 -0.75 4.49 5.02 1afpA16 SER 20 HB2 0.02 -0.08 -0.00 -0.04 3.95 3.85 1afpA16 SER 20 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1afpA16 GLY 21 H -0.00 0.50 -0.39 -0.55 8.43 8.00 1afpA16 GLY 21 HA2 -0.06 0.01 0.34 -0.51 4.01 3.79 1afpA16 GLY 21 HA3 -0.03 0.15 0.46 -0.51 4.01 4.08 1afpA16 LYS 22 H -0.05 -0.19 -0.68 -0.55 8.42 6.95 1afpA16 LYS 22 HA -0.06 0.14 0.31 -0.75 4.32 3.96 1afpA16 LYS 22 HB2 -0.04 -0.13 0.08 -0.04 1.87 1.73 1afpA16 LYS 22 HB3 -0.06 -0.05 0.12 -0.04 1.79 1.76 1afpA16 LYS 22 HG2 -0.04 0.04 0.00 -0.04 1.46 1.42 1afpA16 LYS 22 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.45 1afpA16 LYS 22 HD2 -0.01 0.04 0.00 -0.04 1.69 1.67 1afpA16 LYS 22 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1afpA16 LYS 22 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 1afpA16 LYS 22 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1afpA16 THR 23 H -0.13 -0.05 0.06 -0.55 8.28 7.61 1afpA16 THR 23 HA -0.16 0.06 0.42 -0.75 4.39 3.95 1afpA16 THR 23 HB -0.17 -0.11 0.15 -0.04 4.32 4.14 1afpA16 THR 23 HG23 -0.43 -0.02 -0.23 -0.04 1.22 0.50 1afpA16 ALA 24 H -0.19 0.03 0.23 -0.55 8.40 7.93 1afpA16 ALA 24 HA -0.38 0.35 0.70 -0.75 4.34 4.25 1afpA16 ALA 24 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 1afpA16 ILE 25 H -0.15 0.13 0.19 -0.55 8.25 7.87 1afpA16 ILE 25 HA 0.02 0.26 0.68 -0.75 4.18 4.39 1afpA16 ILE 25 HB -0.06 -0.02 -0.06 -0.04 1.89 1.71 1afpA16 ILE 25 HG12 -0.09 0.31 -0.37 -0.04 1.49 1.30 1afpA16 ILE 25 HG13 -0.09 -0.24 -0.56 -0.04 1.21 0.28 1afpA16 ILE 25 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1afpA16 ILE 25 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 1afpA16 CYS 26 H 0.03 0.06 0.05 -0.55 8.50 8.09 1afpA16 CYS 26 HA -0.05 0.07 0.66 -0.75 4.58 4.51 1afpA16 CYS 26 HB2 -0.14 0.02 -0.27 -0.04 2.97 2.54 1afpA16 CYS 26 HB3 -0.09 -0.04 0.03 -0.04 2.97 2.82 1afpA16 LYS 27 H -0.01 0.12 0.08 -0.55 8.42 8.06 1afpA16 LYS 27 HA 0.03 0.05 0.46 -0.75 4.32 4.11 1afpA16 LYS 27 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1afpA16 LYS 27 HB3 0.03 0.12 0.07 -0.04 1.79 1.97 1afpA16 LYS 27 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.46 1afpA16 LYS 27 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.48 1afpA16 LYS 27 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1afpA16 LYS 27 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 1afpA16 LYS 27 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1afpA16 LYS 27 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1afpA16 CYS 28 H 0.06 0.44 0.24 -0.55 8.50 8.69 1afpA16 CYS 28 HA 0.12 0.15 0.81 -0.75 4.58 4.91 1afpA16 CYS 28 HB2 0.05 -0.00 -0.20 -0.04 2.97 2.77 1afpA16 CYS 28 HB3 0.02 0.10 -0.30 -0.04 2.97 2.75 1afpA16 TYR 29 H 0.29 0.20 0.10 -0.55 8.29 8.33 1afpA16 TYR 29 HA 0.02 0.19 0.84 -0.75 4.56 4.86 1afpA16 TYR 29 HB2 0.02 0.02 0.01 -0.04 3.06 3.07 1afpA16 TYR 29 HB3 0.02 0.04 -0.06 -0.04 2.98 2.94 1afpA16 TYR 29 HD2 0.04 0.05 -0.00 -0.04 7.15 7.19 1afpA16 TYR 29 HE2 0.07 -0.10 0.00 -0.04 6.85 6.78 1afpA16 VAL 30 H 0.03 0.19 0.07 -0.55 8.24 7.98 1afpA16 VAL 30 HA -0.05 0.05 0.40 -0.75 4.13 3.77 1afpA16 VAL 30 HB -0.52 0.14 -0.21 -0.04 2.12 1.48 1afpA16 VAL 30 HG13 -0.15 -0.01 -0.04 -0.04 0.97 0.73 1afpA16 VAL 30 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1afpA16 LYS 31 H -0.42 0.45 0.35 -0.55 8.42 8.24 1afpA16 LYS 31 HA -0.11 0.08 0.44 -0.75 4.32 3.97 1afpA16 LYS 31 HB2 -0.26 -0.02 0.19 -0.04 1.87 1.74 1afpA16 LYS 31 HB3 -0.15 -0.10 0.21 -0.04 1.79 1.71 1afpA16 LYS 31 HG2 -0.08 0.04 0.00 -0.04 1.46 1.38 1afpA16 LYS 31 HG3 -0.10 0.03 0.02 -0.04 1.46 1.37 1afpA16 LYS 31 HD2 -0.17 -0.05 0.01 -0.04 1.69 1.43 1afpA16 LYS 31 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.54 1afpA16 LYS 31 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 1afpA16 LYS 31 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1afpA16 LYS 32 H -0.06 0.71 0.02 -0.55 8.42 8.54 1afpA16 LYS 32 HA -0.01 -0.01 0.05 -0.75 4.32 3.60 1afpA16 LYS 32 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.81 1afpA16 LYS 32 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1afpA16 LYS 32 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1afpA16 LYS 32 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1afpA16 LYS 32 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1afpA16 LYS 32 HD3 -0.00 -0.07 0.06 -0.04 1.68 1.62 1afpA16 LYS 32 HE2 -0.03 0.06 0.15 -0.04 2.99 3.13 1afpA16 LYS 32 HE3 -0.03 -0.05 0.13 -0.04 2.99 2.99 1afpA16 CYS 33 H 0.02 0.05 0.08 -0.55 8.50 8.10 1afpA16 CYS 33 HA 0.01 0.22 0.40 -0.75 4.58 4.45 1afpA16 CYS 33 HB2 0.06 0.10 -0.06 -0.04 2.97 3.03 1afpA16 CYS 33 HB3 0.05 0.01 -0.34 -0.04 2.97 2.65 1afpA16 PRO 34 HA -0.01 0.13 0.49 -0.51 4.44 4.54 1afpA16 PRO 34 HB2 -0.02 0.00 -0.00 -0.04 2.28 2.22 1afpA16 PRO 34 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1afpA16 PRO 34 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 1afpA16 PRO 34 HG3 -0.01 0.14 0.08 -0.04 2.03 2.19 1afpA16 PRO 34 HD2 -0.00 0.00 0.14 -0.04 3.68 3.78 1afpA16 PRO 34 HD3 -0.00 0.30 0.21 -0.04 3.65 4.11 1afpA16 ARG 35 H -0.02 0.19 -0.13 -0.55 8.46 7.94 1afpA16 ARG 35 HA -0.02 -0.09 0.34 -0.75 4.34 3.82 1afpA16 ARG 35 HB2 -0.04 0.04 0.04 -0.04 1.90 1.90 1afpA16 ARG 35 HB3 -0.02 0.21 0.30 -0.04 1.80 2.25 1afpA16 ARG 35 HG2 -0.02 -0.08 -0.70 -0.04 1.67 0.83 1afpA16 ARG 35 HG3 -0.04 -0.03 -0.12 -0.04 1.67 1.44 1afpA16 ARG 35 HD2 -0.02 -0.00 -0.07 -0.04 3.22 3.08 1afpA16 ARG 35 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1afpA16 ASP 36 H -0.06 0.02 0.24 -0.55 8.40 8.05 1afpA16 ASP 36 HA -0.39 0.12 0.71 -0.75 4.63 4.31 1afpA16 ASP 36 HB2 -0.15 0.09 0.14 -0.04 2.71 2.75 1afpA16 ASP 36 HB3 -0.45 0.09 0.10 -0.04 2.70 2.40 1afpA16 GLY 37 H -0.49 0.27 0.29 -0.55 8.43 7.96 1afpA16 GLY 37 HA2 -0.16 -0.03 0.37 -0.51 4.01 3.69 1afpA16 GLY 37 HA3 -0.12 0.15 0.72 -0.51 4.01 4.24 1afpA16 ALA 38 H -0.10 0.60 -0.04 -0.55 8.40 8.31 1afpA16 ALA 38 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 1afpA16 ALA 38 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1afpA16 LYS 39 H -0.00 0.04 0.32 -0.55 8.42 8.22 1afpA16 LYS 39 HA 0.03 0.27 0.75 -0.75 4.32 4.62 1afpA16 LYS 39 HB2 0.02 -0.01 0.22 -0.04 1.87 2.06 1afpA16 LYS 39 HB3 0.02 -0.06 0.16 -0.04 1.79 1.87 1afpA16 LYS 39 HG2 0.05 0.04 0.11 -0.04 1.46 1.62 1afpA16 LYS 39 HG3 0.04 -0.00 0.17 -0.04 1.46 1.63 1afpA16 LYS 39 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1afpA16 LYS 39 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 1afpA16 LYS 39 HE2 0.04 0.00 -0.11 -0.04 2.99 2.88 1afpA16 LYS 39 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 1afpA16 CYS 40 H 0.06 0.76 0.38 -0.55 8.50 9.15 1afpA16 CYS 40 HA 0.06 0.19 0.54 -0.75 4.58 4.62 1afpA16 CYS 40 HB2 0.05 0.16 -0.18 -0.04 2.97 2.96 1afpA16 CYS 40 HB3 0.07 -0.05 -0.45 -0.04 2.97 2.49 1afpA16 GLU 41 H 0.09 0.35 0.02 -0.55 8.60 8.52 1afpA16 GLU 41 HA 0.08 0.43 0.98 -0.75 4.29 5.02 1afpA16 GLU 41 HB2 0.02 -0.04 -0.15 -0.04 2.09 1.88 1afpA16 GLU 41 HB3 0.06 -0.00 -0.15 -0.04 1.99 1.86 1afpA16 GLU 41 HG2 0.13 0.06 0.11 -0.04 2.34 2.60 1afpA16 GLU 41 HG3 0.09 -0.01 -0.05 -0.04 2.34 2.33 1afpA16 PHE 42 H 0.09 0.75 0.27 -0.55 8.34 8.89 1afpA16 PHE 42 HA -0.26 0.08 0.71 -0.75 4.62 4.40 1afpA16 PHE 42 HB2 -1.04 0.03 -0.06 -0.04 3.15 2.05 1afpA16 PHE 42 HB3 -0.51 0.02 0.12 -0.04 3.06 2.65 1afpA16 PHE 42 HD2 -0.76 0.11 -0.01 -0.04 7.28 6.59 1afpA16 PHE 42 HE2 -0.28 -0.06 -0.08 -0.04 7.38 6.92 1afpA16 PHE 42 HZ -0.12 -0.04 -0.00 -0.04 7.32 7.11 1afpA16 ASP 43 H -0.48 0.41 0.22 -0.55 8.40 8.00 1afpA16 ASP 43 HA -0.94 0.20 0.90 -0.75 4.63 4.03 1afpA16 ASP 43 HB2 -0.89 0.12 0.05 -0.04 2.71 1.95 1afpA16 ASP 43 HB3 -0.60 -0.20 0.17 -0.04 2.70 2.03 1afpA16 SER 44 H -1.20 0.22 0.03 -0.55 8.46 6.96 1afpA16 SER 44 HA -0.50 0.23 0.79 -0.75 4.49 4.26 1afpA16 SER 44 HB2 0.11 0.03 0.14 -0.04 3.95 4.19 1afpA16 SER 44 HB3 0.16 0.06 -0.00 -0.04 3.93 4.10 1afpA16 TYR 45 H -0.69 -0.08 -0.29 -0.55 8.29 6.68 1afpA16 TYR 45 HA -0.06 0.29 0.84 -0.75 4.56 4.87 1afpA16 TYR 45 HB2 -0.09 0.01 -0.07 -0.04 3.06 2.88 1afpA16 TYR 45 HB3 -0.06 0.08 0.08 -0.04 2.98 3.05 1afpA16 TYR 45 HD2 -0.10 0.13 -0.37 -0.04 7.15 6.77 1afpA16 TYR 45 HE2 -0.12 0.05 -0.04 -0.04 6.85 6.70 1afpA16 LYS 46 H -0.19 -0.16 -0.12 -0.55 8.42 7.41 1afpA16 LYS 46 HA 0.00 0.26 0.75 -0.75 4.32 4.58 1afpA16 LYS 46 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.81 1afpA16 LYS 46 HB3 0.02 0.14 -0.02 -0.04 1.79 1.89 1afpA16 LYS 46 HG2 -0.05 -0.06 -0.22 -0.04 1.46 1.09 1afpA16 LYS 46 HG3 -0.17 -0.23 0.10 -0.04 1.46 1.11 1afpA16 LYS 46 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1afpA16 LYS 46 HD3 0.08 0.06 -0.04 -0.04 1.68 1.74 1afpA16 LYS 46 HE2 0.10 -0.03 -0.08 -0.04 2.99 2.93 1afpA16 LYS 46 HE3 0.20 0.03 -0.04 -0.04 2.99 3.14 1afpA16 GLY 47 H -0.17 -0.04 0.18 -0.55 8.43 7.85 1afpA16 GLY 47 HA2 0.23 0.13 0.39 -0.51 4.01 4.25 1afpA16 GLY 47 HA3 0.08 0.21 0.86 -0.51 4.01 4.66 1afpA16 LYS 48 H -0.04 -0.17 0.11 -0.55 8.42 7.76 1afpA16 LYS 48 HA 0.03 0.22 0.58 -0.75 4.32 4.40 1afpA16 LYS 48 HB2 0.09 -0.08 0.06 -0.04 1.87 1.90 1afpA16 LYS 48 HB3 0.42 0.01 0.02 -0.04 1.79 2.20 1afpA16 LYS 48 HG2 -0.31 0.03 -0.00 -0.04 1.46 1.14 1afpA16 LYS 48 HG3 -0.23 0.08 -0.09 -0.04 1.46 1.17 1afpA16 LYS 48 HD2 -0.08 0.06 -0.08 -0.04 1.69 1.56 1afpA16 LYS 48 HD3 0.01 -0.10 -0.09 -0.04 1.68 1.46 1afpA16 LYS 48 HE2 0.26 -0.04 -0.03 -0.04 2.99 3.14 1afpA16 LYS 48 HE3 0.24 0.03 -0.03 -0.04 2.99 3.18 1afpA16 CYS 49 H 0.47 0.20 0.10 -0.55 8.50 8.71 1afpA16 CYS 49 HA 0.17 0.16 0.94 -0.75 4.58 5.09 1afpA16 CYS 49 HB2 0.07 0.07 -0.09 -0.04 2.97 2.98 1afpA16 CYS 49 HB3 0.21 0.06 0.16 -0.04 2.97 3.36 1afpA16 TYR 50 H 0.22 0.31 0.03 -0.55 8.29 8.29 1afpA16 TYR 50 HA 0.01 0.06 0.46 -0.75 4.56 4.34 1afpA16 TYR 50 HB2 0.01 0.35 0.25 -0.04 3.06 3.63 1afpA16 TYR 50 HB3 0.01 0.01 0.25 -0.04 2.98 3.21 1afpA16 TYR 50 HD2 0.05 -0.04 -0.11 -0.04 7.15 7.01 1afpA16 TYR 50 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 1afpA16 CYS 51 H 0.07 0.74 -0.13 -0.55 8.50 8.64 1afpA16 CYS 51 HA 0.05 0.05 0.20 -0.75 4.58 4.14 1afpA16 CYS 51 HB2 -0.00 0.38 -0.01 -0.04 2.97 3.30 1afpA16 CYS 51 HB3 0.03 -0.05 -0.10 -0.04 2.97 2.80