============================================================================= 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 3.846 -8.440 1.256 -99.200 -91.000 TYR 8 0.840 3.017 6.835 -4.691 -99.200 -91.000 TYR 16 0.840 2.808 -4.592 -1.588 -99.200 -91.000 TYR 29 0.840 -10.833 -2.115 0.922 -99.200 -91.000 PHE 42 1.000 -1.179 -6.427 -0.496 -99.200 -91.000 TYR 45 0.840 -1.626 -10.695 7.449 -99.200 -91.000 TYR 50 0.840 -4.271 -3.307 8.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA28 ALA 1 H 0.25 0.00 0.10 -0.55 8.40 8.20 1afpA28 ALA 1 HA -0.19 0.04 0.14 -0.75 4.34 3.57 1afpA28 ALA 1 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 1afpA28 THR 2 H -0.13 0.06 0.07 -0.55 8.28 7.73 1afpA28 THR 2 HA -0.58 0.17 0.35 -0.75 4.39 3.57 1afpA28 THR 2 HB -0.17 0.07 -0.07 -0.04 4.32 4.11 1afpA28 THR 2 HG23 -0.38 -0.04 -0.32 -0.04 1.22 0.43 1afpA28 TYR 3 H -0.16 0.18 0.19 -0.55 8.29 7.95 1afpA28 TYR 3 HA -0.02 0.23 0.97 -0.75 4.56 4.98 1afpA28 TYR 3 HB2 -0.72 -0.11 0.13 -0.04 3.06 2.32 1afpA28 TYR 3 HB3 0.14 0.14 -0.03 -0.04 2.98 3.20 1afpA28 TYR 3 HD2 -0.12 0.14 0.01 -0.04 7.15 7.13 1afpA28 TYR 3 HE2 -0.08 -0.10 -0.02 -0.04 6.85 6.61 1afpA28 ASN 4 H 0.08 0.20 0.17 -0.55 8.53 8.43 1afpA28 ASN 4 HA 0.09 0.30 0.90 -0.75 4.76 5.29 1afpA28 ASN 4 HB2 0.06 -0.01 0.12 -0.04 2.88 3.01 1afpA28 ASN 4 HB3 0.06 0.05 0.05 -0.04 2.79 2.91 1afpA28 ASN 4 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.90 1afpA28 ASN 4 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 1afpA28 GLY 5 H 0.11 0.41 0.29 -0.55 8.43 8.69 1afpA28 GLY 5 HA2 0.10 0.02 0.52 -0.51 4.01 4.14 1afpA28 GLY 5 HA3 0.15 0.06 0.50 -0.51 4.01 4.21 1afpA28 LYS 6 H 0.12 0.49 0.21 -0.55 8.42 8.68 1afpA28 LYS 6 HA 0.01 0.31 0.55 -0.75 4.32 4.43 1afpA28 LYS 6 HB2 -0.01 -0.12 -0.09 -0.04 1.87 1.61 1afpA28 LYS 6 HB3 -0.16 -0.19 -0.05 -0.04 1.79 1.34 1afpA28 LYS 6 HG2 -0.02 0.31 0.04 -0.04 1.46 1.75 1afpA28 LYS 6 HG3 0.02 -0.16 -0.74 -0.04 1.46 0.54 1afpA28 LYS 6 HD2 -0.03 -0.11 -0.04 -0.04 1.69 1.47 1afpA28 LYS 6 HD3 -0.06 0.01 0.11 -0.04 1.68 1.70 1afpA28 LYS 6 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1afpA28 LYS 6 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1afpA28 CYS 7 H -0.10 0.52 0.12 -0.55 8.50 8.50 1afpA28 CYS 7 HA 0.20 0.04 1.02 -0.75 4.58 5.09 1afpA28 CYS 7 HB2 0.09 0.09 0.14 -0.04 2.97 3.25 1afpA28 CYS 7 HB3 0.09 -0.05 -0.03 -0.04 2.97 2.93 1afpA28 TYR 8 H 0.31 0.51 0.23 -0.55 8.29 8.78 1afpA28 TYR 8 HA 0.01 0.09 0.90 -0.75 4.56 4.81 1afpA28 TYR 8 HB2 0.00 0.03 0.03 -0.04 3.06 3.08 1afpA28 TYR 8 HB3 0.00 -0.10 0.01 -0.04 2.98 2.85 1afpA28 TYR 8 HD2 0.00 -0.00 -0.13 -0.04 7.15 6.98 1afpA28 TYR 8 HE2 -0.00 0.06 -0.15 -0.04 6.85 6.72 1afpA28 LYS 9 H 0.05 0.08 0.01 -0.55 8.42 8.01 1afpA28 LYS 9 HA 0.05 0.15 0.48 -0.75 4.32 4.24 1afpA28 LYS 9 HB2 0.02 0.13 -0.07 -0.04 1.87 1.91 1afpA28 LYS 9 HB3 0.02 0.15 -0.49 -0.04 1.79 1.43 1afpA28 LYS 9 HG2 0.01 0.13 0.01 -0.04 1.46 1.57 1afpA28 LYS 9 HG3 0.04 -0.36 0.19 -0.04 1.46 1.29 1afpA28 LYS 9 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1afpA28 LYS 9 HD3 0.03 0.10 -0.24 -0.04 1.68 1.52 1afpA28 LYS 9 HE2 0.01 0.06 -0.05 -0.04 2.99 2.97 1afpA28 LYS 9 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 1afpA28 LYS 10 H 0.07 0.01 0.03 -0.55 8.42 7.98 1afpA28 LYS 10 HA 0.03 0.15 0.37 -0.75 4.32 4.12 1afpA28 LYS 10 HB2 0.06 -0.05 0.15 -0.04 1.87 1.99 1afpA28 LYS 10 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1afpA28 LYS 10 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1afpA28 LYS 10 HG3 0.02 0.04 0.06 -0.04 1.46 1.55 1afpA28 LYS 10 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1afpA28 LYS 10 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1afpA28 LYS 10 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1afpA28 LYS 10 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1afpA28 ASP 11 H 0.10 -0.08 -0.30 -0.55 8.40 7.57 1afpA28 ASP 11 HA 0.00 0.17 0.45 -0.75 4.63 4.50 1afpA28 ASP 11 HB2 -0.01 -0.14 -0.05 -0.04 2.71 2.47 1afpA28 ASP 11 HB3 -0.06 0.03 -0.10 -0.04 2.70 2.54 1afpA28 ASN 12 H 0.08 -0.17 -0.96 -0.55 8.53 6.93 1afpA28 ASN 12 HA 0.06 -0.05 0.57 -0.75 4.76 4.59 1afpA28 ASN 12 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 1afpA28 ASN 12 HB3 0.03 0.06 -0.18 -0.04 2.79 2.65 1afpA28 ASN 12 HD21 0.05 0.62 0.30 -0.04 7.03 7.97 1afpA28 ASN 12 HD22 0.04 -0.02 0.24 -0.04 7.74 7.96 1afpA28 ILE 13 H 0.12 0.22 0.16 -0.55 8.25 8.20 1afpA28 ILE 13 HA 0.06 0.12 0.63 -0.75 4.18 4.24 1afpA28 ILE 13 HB 0.01 -0.08 -0.14 -0.04 1.89 1.63 1afpA28 ILE 13 HG12 -0.07 0.06 -0.21 -0.04 1.49 1.23 1afpA28 ILE 13 HG13 0.03 -0.15 -0.51 -0.04 1.21 0.54 1afpA28 ILE 13 HG23 0.00 0.07 0.03 -0.04 0.93 0.98 1afpA28 ILE 13 HD13 -0.04 -0.04 -0.30 -0.04 0.88 0.45 1afpA28 CYS 14 H 0.06 0.46 0.04 -0.55 8.50 8.51 1afpA28 CYS 14 HA 0.14 0.14 1.06 -0.75 4.58 5.17 1afpA28 CYS 14 HB2 0.13 -0.02 -0.15 -0.04 2.97 2.88 1afpA28 CYS 14 HB3 0.12 0.25 0.10 -0.04 2.97 3.39 1afpA28 LYS 15 H 0.18 0.87 0.44 -0.55 8.42 9.36 1afpA28 LYS 15 HA -0.05 0.17 0.89 -0.75 4.32 4.58 1afpA28 LYS 15 HB2 0.28 0.03 0.00 -0.04 1.87 2.15 1afpA28 LYS 15 HB3 0.07 -0.00 -0.04 -0.04 1.79 1.77 1afpA28 LYS 15 HG2 -0.10 -0.00 -0.14 -0.04 1.46 1.19 1afpA28 LYS 15 HG3 -0.06 -0.06 -0.18 -0.04 1.46 1.12 1afpA28 LYS 15 HD2 -0.10 0.02 -0.12 -0.04 1.69 1.45 1afpA28 LYS 15 HD3 -0.15 -0.01 -0.11 -0.04 1.68 1.37 1afpA28 LYS 15 HE2 -0.16 -0.04 -0.11 -0.04 2.99 2.64 1afpA28 LYS 15 HE3 0.16 0.01 -0.11 -0.04 2.99 3.01 1afpA28 TYR 16 H -0.30 0.27 0.19 -0.55 8.29 7.90 1afpA28 TYR 16 HA 0.06 0.05 0.37 -0.75 4.56 4.28 1afpA28 TYR 16 HB2 0.15 0.00 -0.31 -0.04 3.06 2.87 1afpA28 TYR 16 HB3 0.10 0.18 -0.49 -0.04 2.98 2.72 1afpA28 TYR 16 HD2 -0.05 0.15 -0.55 -0.04 7.15 6.66 1afpA28 TYR 16 HE2 -0.81 -0.08 -0.31 -0.04 6.85 5.61 1afpA28 LYS 17 H 0.24 0.28 0.10 -0.55 8.42 8.50 1afpA28 LYS 17 HA 0.00 0.21 0.64 -0.75 4.32 4.42 1afpA28 LYS 17 HB2 0.13 -0.03 0.18 -0.04 1.87 2.12 1afpA28 LYS 17 HB3 0.13 0.05 -0.03 -0.04 1.79 1.90 1afpA28 LYS 17 HG2 0.03 0.46 0.21 -0.04 1.46 2.11 1afpA28 LYS 17 HG3 0.05 -0.13 0.09 -0.04 1.46 1.42 1afpA28 LYS 17 HD2 0.06 -0.11 0.06 -0.04 1.69 1.66 1afpA28 LYS 17 HD3 0.06 -0.04 0.09 -0.04 1.68 1.75 1afpA28 LYS 17 HE2 0.02 0.13 0.19 -0.04 2.99 3.29 1afpA28 LYS 17 HE3 0.03 -0.14 0.07 -0.04 2.99 2.92 1afpA28 ALA 18 H -0.07 0.15 -0.59 -0.55 8.40 7.35 1afpA28 ALA 18 HA -0.05 0.12 0.23 -0.75 4.34 3.89 1afpA28 ALA 18 HB3 -0.07 -0.05 -0.12 -0.04 1.41 1.13 1afpA28 GLN 19 H -0.03 0.13 0.09 -0.55 8.47 8.12 1afpA28 GLN 19 HA 0.39 0.16 0.28 -0.75 4.36 4.43 1afpA28 GLN 19 HB2 0.41 0.05 0.11 -0.04 2.15 2.68 1afpA28 GLN 19 HB3 0.13 -0.09 0.08 -0.04 2.02 2.11 1afpA28 GLN 19 HG2 0.11 0.01 -0.27 -0.04 2.40 2.22 1afpA28 GLN 19 HG3 0.18 0.04 0.04 -0.04 2.39 2.61 1afpA28 GLN 19 HE21 0.10 0.02 0.01 -0.04 6.97 7.06 1afpA28 GLN 19 HE22 0.08 -0.01 0.00 -0.04 7.69 7.72 1afpA28 SER 20 H 0.05 -0.10 -0.45 -0.55 8.46 7.41 1afpA28 SER 20 HA 0.05 0.13 0.45 -0.75 4.49 4.37 1afpA28 SER 20 HB2 0.02 -0.09 0.06 -0.04 3.95 3.90 1afpA28 SER 20 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.82 1afpA28 GLY 21 H 0.03 -0.20 -0.16 -0.55 8.43 7.55 1afpA28 GLY 21 HA2 0.05 0.12 0.23 -0.51 4.01 3.91 1afpA28 GLY 21 HA3 0.03 0.10 0.56 -0.51 4.01 4.19 1afpA28 LYS 22 H -0.00 -0.07 0.05 -0.55 8.42 7.84 1afpA28 LYS 22 HA -0.02 0.15 0.41 -0.75 4.32 4.11 1afpA28 LYS 22 HB2 -0.02 0.03 0.15 -0.04 1.87 1.98 1afpA28 LYS 22 HB3 -0.05 -0.06 0.23 -0.04 1.79 1.86 1afpA28 LYS 22 HG2 -0.06 0.08 0.13 -0.04 1.46 1.57 1afpA28 LYS 22 HG3 -0.03 0.04 0.07 -0.04 1.46 1.50 1afpA28 LYS 22 HD2 -0.06 -0.01 0.12 -0.04 1.69 1.69 1afpA28 LYS 22 HD3 -0.06 0.06 0.10 -0.04 1.68 1.74 1afpA28 LYS 22 HE2 -0.03 0.02 0.04 -0.04 2.99 2.97 1afpA28 LYS 22 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1afpA28 THR 23 H -0.10 0.26 0.21 -0.55 8.28 8.10 1afpA28 THR 23 HA -0.20 0.18 0.81 -0.75 4.39 4.42 1afpA28 THR 23 HB -0.11 -0.06 -0.03 -0.04 4.32 4.09 1afpA28 THR 23 HG23 -0.17 0.01 -0.07 -0.04 1.22 0.95 1afpA28 ALA 24 H -0.80 0.74 0.23 -0.55 8.40 8.01 1afpA28 ALA 24 HA -0.36 0.13 0.94 -0.75 4.34 4.29 1afpA28 ALA 24 HB3 -0.49 0.02 -0.05 -0.04 1.41 0.85 1afpA28 ILE 25 H -0.28 0.13 0.16 -0.55 8.25 7.71 1afpA28 ILE 25 HA -0.22 0.26 0.86 -0.75 4.18 4.32 1afpA28 ILE 25 HB -0.14 0.01 0.02 -0.04 1.89 1.73 1afpA28 ILE 25 HG12 -0.19 -0.03 -0.19 -0.04 1.49 1.03 1afpA28 ILE 25 HG13 -0.18 0.01 -0.00 -0.04 1.21 1.00 1afpA28 ILE 25 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.58 1afpA28 ILE 25 HD13 -0.15 0.01 -0.08 -0.04 0.88 0.62 1afpA28 CYS 26 H -0.05 0.68 0.26 -0.55 8.50 8.84 1afpA28 CYS 26 HA -0.18 0.14 1.00 -0.75 4.58 4.79 1afpA28 CYS 26 HB2 -0.76 -0.05 -0.15 -0.04 2.97 1.97 1afpA28 CYS 26 HB3 -0.04 -0.07 0.14 -0.04 2.97 2.96 1afpA28 LYS 27 H -0.03 0.13 0.08 -0.55 8.42 8.05 1afpA28 LYS 27 HA 0.03 0.02 0.44 -0.75 4.32 4.05 1afpA28 LYS 27 HB2 0.04 0.02 0.04 -0.04 1.87 1.92 1afpA28 LYS 27 HB3 0.04 0.07 0.07 -0.04 1.79 1.93 1afpA28 LYS 27 HG2 -0.02 0.00 0.11 -0.04 1.46 1.52 1afpA28 LYS 27 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1afpA28 LYS 27 HD2 -0.03 -0.15 -0.04 -0.04 1.69 1.43 1afpA28 LYS 27 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1afpA28 LYS 27 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 1afpA28 LYS 27 HE3 0.00 0.12 0.09 -0.04 2.99 3.17 1afpA28 CYS 28 H 0.07 0.45 0.31 -0.55 8.50 8.78 1afpA28 CYS 28 HA 0.15 0.18 0.79 -0.75 4.58 4.94 1afpA28 CYS 28 HB2 0.06 0.22 -0.19 -0.04 2.97 3.03 1afpA28 CYS 28 HB3 0.05 -0.01 -0.10 -0.04 2.97 2.88 1afpA28 TYR 29 H 0.38 0.29 0.00 -0.55 8.29 8.41 1afpA28 TYR 29 HA 0.03 0.19 0.78 -0.75 4.56 4.81 1afpA28 TYR 29 HB2 0.03 -0.01 0.10 -0.04 3.06 3.13 1afpA28 TYR 29 HB3 0.04 0.06 -0.07 -0.04 2.98 2.97 1afpA28 TYR 29 HD2 0.05 0.08 -0.00 -0.04 7.15 7.24 1afpA28 TYR 29 HE2 0.06 -0.13 -0.05 -0.04 6.85 6.69 1afpA28 VAL 30 H -0.07 0.25 -0.50 -0.55 8.24 7.37 1afpA28 VAL 30 HA -0.17 0.01 0.30 -0.75 4.13 3.51 1afpA28 VAL 30 HB -0.28 -0.02 -0.08 -0.04 2.12 1.70 1afpA28 VAL 30 HG13 -0.44 -0.02 0.15 -0.04 0.97 0.62 1afpA28 VAL 30 HG23 -1.19 0.02 -0.41 -0.04 0.95 -0.67 1afpA28 LYS 31 H -0.08 0.12 0.07 -0.55 8.42 7.97 1afpA28 LYS 31 HA -0.04 0.00 0.35 -0.75 4.32 3.88 1afpA28 LYS 31 HB2 -0.07 -0.08 -0.10 -0.04 1.87 1.58 1afpA28 LYS 31 HB3 -0.04 0.04 0.12 -0.04 1.79 1.87 1afpA28 LYS 31 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.43 1afpA28 LYS 31 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.36 1afpA28 LYS 31 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1afpA28 LYS 31 HD3 -0.02 0.22 -0.09 -0.04 1.68 1.75 1afpA28 LYS 31 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1afpA28 LYS 31 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1afpA28 LYS 32 H -0.02 -0.02 -0.12 -0.55 8.42 7.71 1afpA28 LYS 32 HA 0.02 0.01 0.23 -0.75 4.32 3.82 1afpA28 LYS 32 HB2 0.01 0.03 -0.00 -0.04 1.87 1.86 1afpA28 LYS 32 HB3 0.02 0.05 0.11 -0.04 1.79 1.92 1afpA28 LYS 32 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 1afpA28 LYS 32 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1afpA28 LYS 32 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1afpA28 LYS 32 HD3 -0.01 -0.11 0.04 -0.04 1.68 1.56 1afpA28 LYS 32 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1afpA28 LYS 32 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1afpA28 CYS 33 H 0.04 0.02 0.09 -0.55 8.50 8.10 1afpA28 CYS 33 HA 0.02 0.17 0.30 -0.75 4.58 4.32 1afpA28 CYS 33 HB2 0.06 0.11 -0.15 -0.04 2.97 2.95 1afpA28 CYS 33 HB3 0.06 0.05 -0.74 -0.04 2.97 2.29 1afpA28 PRO 34 HA -0.00 0.15 0.55 -0.51 4.44 4.63 1afpA28 PRO 34 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1afpA28 PRO 34 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1afpA28 PRO 34 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.11 1afpA28 PRO 34 HG3 -0.00 0.13 0.10 -0.04 2.03 2.21 1afpA28 PRO 34 HD2 -0.00 0.02 0.15 -0.04 3.68 3.80 1afpA28 PRO 34 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 1afpA28 ARG 35 H -0.03 0.24 -0.01 -0.55 8.46 8.12 1afpA28 ARG 35 HA -0.01 -0.04 0.44 -0.75 4.34 3.97 1afpA28 ARG 35 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 1afpA28 ARG 35 HB3 -0.02 0.22 0.07 -0.04 1.80 2.03 1afpA28 ARG 35 HG2 -0.03 -0.12 -0.11 -0.04 1.67 1.37 1afpA28 ARG 35 HG3 -0.04 0.08 -0.09 -0.04 1.67 1.58 1afpA28 ARG 35 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1afpA28 ARG 35 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 1afpA28 ASP 36 H -0.04 0.05 0.22 -0.55 8.40 8.09 1afpA28 ASP 36 HA -0.38 0.07 0.65 -0.75 4.63 4.21 1afpA28 ASP 36 HB2 0.02 -0.09 0.19 -0.04 2.71 2.79 1afpA28 ASP 36 HB3 -0.04 0.01 0.20 -0.04 2.70 2.84 1afpA28 GLY 37 H -0.70 0.20 0.21 -0.55 8.43 7.60 1afpA28 GLY 37 HA2 -0.23 -0.04 0.37 -0.51 4.01 3.60 1afpA28 GLY 37 HA3 -0.14 0.14 0.70 -0.51 4.01 4.20 1afpA28 ALA 38 H -0.14 0.73 -0.14 -0.55 8.40 8.31 1afpA28 ALA 38 HA -0.04 -0.04 0.45 -0.75 4.34 3.96 1afpA28 ALA 38 HB3 -0.04 -0.00 0.17 -0.04 1.41 1.50 1afpA28 LYS 39 H -0.01 0.02 0.31 -0.55 8.42 8.19 1afpA28 LYS 39 HA 0.02 0.35 0.65 -0.75 4.32 4.58 1afpA28 LYS 39 HB2 0.01 0.01 0.25 -0.04 1.87 2.10 1afpA28 LYS 39 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 1afpA28 LYS 39 HG2 0.05 -0.01 0.22 -0.04 1.46 1.67 1afpA28 LYS 39 HG3 0.03 -0.04 0.10 -0.04 1.46 1.51 1afpA28 LYS 39 HD2 0.03 -0.01 -0.13 -0.04 1.69 1.54 1afpA28 LYS 39 HD3 0.05 -0.05 -0.23 -0.04 1.68 1.41 1afpA28 LYS 39 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1afpA28 LYS 39 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1afpA28 CYS 40 H 0.07 0.19 0.08 -0.55 8.50 8.29 1afpA28 CYS 40 HA 0.08 0.23 0.52 -0.75 4.58 4.66 1afpA28 CYS 40 HB2 0.07 0.18 -0.14 -0.04 2.97 3.04 1afpA28 CYS 40 HB3 0.09 -0.06 -0.36 -0.04 2.97 2.61 1afpA28 GLU 41 H 0.13 0.42 0.10 -0.55 8.60 8.71 1afpA28 GLU 41 HA 0.06 0.47 0.93 -0.75 4.29 5.00 1afpA28 GLU 41 HB2 -0.01 -0.09 -0.05 -0.04 2.09 1.90 1afpA28 GLU 41 HB3 -0.06 -0.06 -0.23 -0.04 1.99 1.60 1afpA28 GLU 41 HG2 0.04 0.01 -0.15 -0.04 2.34 2.20 1afpA28 GLU 41 HG3 0.05 0.07 -0.40 -0.04 2.34 2.01 1afpA28 PHE 42 H -0.01 0.47 0.12 -0.55 8.34 8.37 1afpA28 PHE 42 HA -0.16 0.10 0.80 -0.75 4.62 4.61 1afpA28 PHE 42 HB2 -0.39 0.13 -0.15 -0.04 3.15 2.70 1afpA28 PHE 42 HB3 -0.72 -0.02 0.15 -0.04 3.06 2.42 1afpA28 PHE 42 HD2 -0.60 -0.01 -0.18 -0.04 7.28 6.45 1afpA28 PHE 42 HE2 -0.03 0.07 -0.07 -0.04 7.38 7.31 1afpA28 PHE 42 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 1afpA28 ASP 43 H -0.44 0.13 0.01 -0.55 8.40 7.54 1afpA28 ASP 43 HA -0.99 0.07 0.40 -0.75 4.63 3.35 1afpA28 ASP 43 HB2 -0.89 0.09 0.14 -0.04 2.71 2.00 1afpA28 ASP 43 HB3 -0.51 -0.26 0.18 -0.04 2.70 2.06 1afpA28 SER 44 H -1.09 0.16 0.10 -0.55 8.46 7.08 1afpA28 SER 44 HA -0.59 0.22 0.54 -0.75 4.49 3.90 1afpA28 SER 44 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1afpA28 SER 44 HB3 -0.19 0.14 -0.04 -0.04 3.93 3.79 1afpA28 TYR 45 H -0.78 -0.13 -0.45 -0.55 8.29 6.37 1afpA28 TYR 45 HA -0.09 0.27 0.72 -0.75 4.56 4.70 1afpA28 TYR 45 HB2 -0.09 0.00 -0.09 -0.04 3.06 2.85 1afpA28 TYR 45 HB3 -0.07 0.09 0.06 -0.04 2.98 3.02 1afpA28 TYR 45 HD2 -0.12 0.11 -0.28 -0.04 7.15 6.82 1afpA28 TYR 45 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.66 1afpA28 LYS 46 H -0.22 -0.11 -0.22 -0.55 8.42 7.32 1afpA28 LYS 46 HA -0.01 0.27 0.74 -0.75 4.32 4.56 1afpA28 LYS 46 HB2 0.02 0.01 -0.06 -0.04 1.87 1.80 1afpA28 LYS 46 HB3 0.03 0.13 -0.00 -0.04 1.79 1.91 1afpA28 LYS 46 HG2 0.01 -0.09 -0.33 -0.04 1.46 1.01 1afpA28 LYS 46 HG3 -0.11 -0.21 0.06 -0.04 1.46 1.16 1afpA28 LYS 46 HD2 0.15 -0.05 -0.02 -0.04 1.69 1.73 1afpA28 LYS 46 HD3 0.12 0.07 -0.04 -0.04 1.68 1.79 1afpA28 LYS 46 HE2 0.09 0.10 -0.10 -0.04 2.99 3.04 1afpA28 LYS 46 HE3 0.15 -0.04 -0.08 -0.04 2.99 2.98 1afpA28 GLY 47 H -0.24 -0.04 0.17 -0.55 8.43 7.76 1afpA28 GLY 47 HA2 -0.18 0.13 0.28 -0.51 4.01 3.72 1afpA28 GLY 47 HA3 0.08 0.20 0.73 -0.51 4.01 4.51 1afpA28 LYS 48 H 0.01 -0.17 0.01 -0.55 8.42 7.71 1afpA28 LYS 48 HA 0.21 0.18 0.34 -0.75 4.32 4.30 1afpA28 LYS 48 HB2 0.26 -0.14 0.16 -0.04 1.87 2.10 1afpA28 LYS 48 HB3 0.48 0.06 0.06 -0.04 1.79 2.35 1afpA28 LYS 48 HG2 0.26 0.12 -0.06 -0.04 1.46 1.73 1afpA28 LYS 48 HG3 0.15 -0.08 -0.04 -0.04 1.46 1.44 1afpA28 LYS 48 HD2 0.35 0.04 -0.04 -0.04 1.69 2.00 1afpA28 LYS 48 HD3 0.26 0.05 -0.03 -0.04 1.68 1.91 1afpA28 LYS 48 HE2 0.21 0.04 -0.02 -0.04 2.99 3.17 1afpA28 LYS 48 HE3 0.35 -0.12 0.01 -0.04 2.99 3.19 1afpA28 CYS 49 H 0.35 -0.00 -0.03 -0.55 8.50 8.27 1afpA28 CYS 49 HA 0.25 0.06 0.30 -0.75 4.58 4.43 1afpA28 CYS 49 HB2 0.22 0.35 0.37 -0.04 2.97 3.88 1afpA28 CYS 49 HB3 0.27 -0.13 -0.22 -0.04 2.97 2.86 1afpA28 TYR 50 H 0.28 0.26 0.20 -0.55 8.29 8.48 1afpA28 TYR 50 HA 0.02 0.06 0.43 -0.75 4.56 4.33 1afpA28 TYR 50 HB2 0.01 0.11 0.27 -0.04 3.06 3.42 1afpA28 TYR 50 HB3 0.01 0.05 0.21 -0.04 2.98 3.21 1afpA28 TYR 50 HD2 0.02 -0.07 -0.02 -0.04 7.15 7.04 1afpA28 TYR 50 HE2 0.02 0.02 -0.00 -0.04 6.85 6.85 1afpA28 CYS 51 H 0.10 0.69 0.30 -0.55 8.50 9.04 1afpA28 CYS 51 HA 0.08 0.06 0.22 -0.75 4.58 4.18 1afpA28 CYS 51 HB2 0.03 -0.02 0.02 -0.04 2.97 2.96 1afpA28 CYS 51 HB3 0.06 -0.06 -0.05 -0.04 2.97 2.88