============================================================================= 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 4.597 -8.089 2.042 -99.200 -91.000 TYR 8 0.840 3.016 7.472 -4.781 -99.200 -91.000 TYR 16 0.840 2.664 -3.573 -1.471 -99.200 -91.000 TYR 29 0.840 -11.779 -1.591 -0.274 -99.200 -91.000 PHE 42 1.000 -0.199 -6.816 -0.295 -99.200 -91.000 TYR 45 0.840 -1.875 -10.614 7.691 -99.200 -91.000 TYR 50 0.840 -4.663 -3.322 7.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA8 ALA 1 H 0.14 0.00 0.09 -0.55 8.40 8.08 1afpA8 ALA 1 HA 0.14 0.02 0.14 -0.75 4.34 3.89 1afpA8 ALA 1 HB3 0.17 -0.02 0.06 -0.04 1.41 1.58 1afpA8 THR 2 H 0.05 0.11 0.09 -0.55 8.28 7.98 1afpA8 THR 2 HA -0.46 0.16 0.41 -0.75 4.39 3.74 1afpA8 THR 2 HB -0.12 0.08 0.00 -0.04 4.32 4.23 1afpA8 THR 2 HG23 -0.40 -0.05 -0.29 -0.04 1.22 0.43 1afpA8 TYR 3 H -0.17 0.10 0.20 -0.55 8.29 7.87 1afpA8 TYR 3 HA 0.04 0.25 0.73 -0.75 4.56 4.82 1afpA8 TYR 3 HB2 0.06 -0.16 0.05 -0.04 3.06 2.97 1afpA8 TYR 3 HB3 0.15 0.00 0.12 -0.04 2.98 3.21 1afpA8 TYR 3 HD2 0.28 0.05 -0.20 -0.04 7.15 7.24 1afpA8 TYR 3 HE2 0.19 -0.01 0.04 -0.04 6.85 7.03 1afpA8 ASN 4 H 0.19 0.27 0.18 -0.55 8.53 8.62 1afpA8 ASN 4 HA 0.04 0.27 0.86 -0.75 4.76 5.18 1afpA8 ASN 4 HB2 0.05 -0.02 0.05 -0.04 2.88 2.92 1afpA8 ASN 4 HB3 0.03 0.04 0.07 -0.04 2.79 2.89 1afpA8 ASN 4 HD21 0.05 0.05 -0.13 -0.04 7.03 6.96 1afpA8 ASN 4 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 1afpA8 GLY 5 H 0.03 0.48 0.27 -0.55 8.43 8.67 1afpA8 GLY 5 HA2 0.05 0.05 0.60 -0.51 4.01 4.21 1afpA8 GLY 5 HA3 0.11 0.06 0.55 -0.51 4.01 4.23 1afpA8 LYS 6 H 0.00 0.82 0.41 -0.55 8.42 9.10 1afpA8 LYS 6 HA -0.06 0.36 0.73 -0.75 4.32 4.60 1afpA8 LYS 6 HB2 -0.15 -0.11 -0.02 -0.04 1.87 1.54 1afpA8 LYS 6 HB3 -0.13 -0.15 -0.05 -0.04 1.79 1.42 1afpA8 LYS 6 HG2 -0.02 0.26 -0.07 -0.04 1.46 1.59 1afpA8 LYS 6 HG3 -0.01 -0.20 -0.67 -0.04 1.46 0.54 1afpA8 LYS 6 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.53 1afpA8 LYS 6 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.62 1afpA8 LYS 6 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1afpA8 LYS 6 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1afpA8 CYS 7 H -0.16 0.52 0.13 -0.55 8.50 8.44 1afpA8 CYS 7 HA -0.26 0.00 0.97 -0.75 4.58 4.54 1afpA8 CYS 7 HB2 -0.03 0.07 0.05 -0.04 2.97 3.02 1afpA8 CYS 7 HB3 -0.04 -0.07 -0.02 -0.04 2.97 2.80 1afpA8 TYR 8 H -0.01 0.51 0.21 -0.55 8.29 8.45 1afpA8 TYR 8 HA 0.02 0.09 0.94 -0.75 4.56 4.86 1afpA8 TYR 8 HB2 0.02 -0.00 0.05 -0.04 3.06 3.08 1afpA8 TYR 8 HB3 0.02 -0.10 0.03 -0.04 2.98 2.89 1afpA8 TYR 8 HD2 0.02 -0.05 -0.02 -0.04 7.15 7.06 1afpA8 TYR 8 HE2 0.02 0.05 -0.08 -0.04 6.85 6.80 1afpA8 LYS 9 H 0.14 0.07 0.08 -0.55 8.42 8.15 1afpA8 LYS 9 HA 0.06 0.18 0.56 -0.75 4.32 4.37 1afpA8 LYS 9 HB2 0.04 0.19 -0.06 -0.04 1.87 2.01 1afpA8 LYS 9 HB3 0.05 0.01 -0.58 -0.04 1.79 1.23 1afpA8 LYS 9 HG2 0.05 0.14 0.07 -0.04 1.46 1.67 1afpA8 LYS 9 HG3 0.08 -0.36 0.22 -0.04 1.46 1.35 1afpA8 LYS 9 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 1afpA8 LYS 9 HD3 0.04 0.10 -0.42 -0.04 1.68 1.36 1afpA8 LYS 9 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 1afpA8 LYS 9 HE3 0.03 0.11 0.04 -0.04 2.99 3.13 1afpA8 LYS 10 H 0.07 0.00 0.08 -0.55 8.42 8.02 1afpA8 LYS 10 HA 0.03 0.17 0.38 -0.75 4.32 4.14 1afpA8 LYS 10 HB2 0.02 -0.07 0.16 -0.04 1.87 1.93 1afpA8 LYS 10 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 1afpA8 LYS 10 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1afpA8 LYS 10 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 1afpA8 LYS 10 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1afpA8 LYS 10 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 1afpA8 LYS 10 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1afpA8 LYS 10 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1afpA8 ASP 11 H 0.09 -0.13 -0.40 -0.55 8.40 7.42 1afpA8 ASP 11 HA 0.04 0.23 0.58 -0.75 4.63 4.72 1afpA8 ASP 11 HB2 0.16 -0.15 -0.04 -0.04 2.71 2.63 1afpA8 ASP 11 HB3 0.11 0.02 -0.10 -0.04 2.70 2.69 1afpA8 ASN 12 H 0.10 -0.18 -0.78 -0.55 8.53 7.12 1afpA8 ASN 12 HA 0.07 -0.00 0.55 -0.75 4.76 4.62 1afpA8 ASN 12 HB2 0.05 0.13 0.06 -0.04 2.88 3.07 1afpA8 ASN 12 HB3 0.05 0.11 -0.21 -0.04 2.79 2.70 1afpA8 ASN 12 HD21 0.06 0.01 -0.06 -0.04 7.03 6.99 1afpA8 ASN 12 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 1afpA8 ILE 13 H 0.12 0.14 0.03 -0.55 8.25 8.00 1afpA8 ILE 13 HA 0.07 0.06 0.82 -0.75 4.18 4.37 1afpA8 ILE 13 HB 0.09 -0.06 -0.18 -0.04 1.89 1.70 1afpA8 ILE 13 HG12 0.17 0.07 -0.17 -0.04 1.49 1.51 1afpA8 ILE 13 HG13 0.23 -0.16 -0.22 -0.04 1.21 1.02 1afpA8 ILE 13 HG23 0.06 0.10 -0.20 -0.04 0.93 0.86 1afpA8 ILE 13 HD13 0.18 -0.04 -0.41 -0.04 0.88 0.56 1afpA8 CYS 14 H 0.08 0.43 -0.09 -0.55 8.50 8.38 1afpA8 CYS 14 HA -0.02 0.13 1.06 -0.75 4.58 5.00 1afpA8 CYS 14 HB2 0.02 0.01 -0.21 -0.04 2.97 2.75 1afpA8 CYS 14 HB3 0.07 0.22 0.01 -0.04 2.97 3.23 1afpA8 LYS 15 H -0.05 0.92 0.38 -0.55 8.42 9.11 1afpA8 LYS 15 HA 0.11 0.13 0.87 -0.75 4.32 4.67 1afpA8 LYS 15 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 1afpA8 LYS 15 HB3 0.05 -0.08 -0.11 -0.04 1.79 1.61 1afpA8 LYS 15 HG2 -0.25 0.01 -0.07 -0.04 1.46 1.12 1afpA8 LYS 15 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.17 1afpA8 LYS 15 HD2 0.12 0.02 -0.08 -0.04 1.69 1.72 1afpA8 LYS 15 HD3 0.27 -0.05 -0.10 -0.04 1.68 1.76 1afpA8 LYS 15 HE2 0.13 0.02 -0.07 -0.04 2.99 3.03 1afpA8 LYS 15 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.89 1afpA8 TYR 16 H -0.22 0.29 -0.01 -0.55 8.29 7.80 1afpA8 TYR 16 HA -0.03 0.10 0.56 -0.75 4.56 4.43 1afpA8 TYR 16 HB2 0.03 0.08 -0.23 -0.04 3.06 2.89 1afpA8 TYR 16 HB3 0.02 0.07 -0.40 -0.04 2.98 2.63 1afpA8 TYR 16 HD2 0.06 -0.09 -0.56 -0.04 7.15 6.52 1afpA8 TYR 16 HE2 -0.39 0.05 -0.07 -0.04 6.85 6.39 1afpA8 LYS 17 H 0.04 0.27 0.11 -0.55 8.42 8.29 1afpA8 LYS 17 HA -0.15 0.13 0.71 -0.75 4.32 4.25 1afpA8 LYS 17 HB2 -0.03 -0.00 0.19 -0.04 1.87 1.98 1afpA8 LYS 17 HB3 -0.08 0.10 0.08 -0.04 1.79 1.85 1afpA8 LYS 17 HG2 -0.08 0.05 0.03 -0.04 1.46 1.43 1afpA8 LYS 17 HG3 -0.05 -0.06 -0.06 -0.04 1.46 1.25 1afpA8 LYS 17 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1afpA8 LYS 17 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1afpA8 LYS 17 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1afpA8 LYS 17 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1afpA8 ALA 18 H -0.27 0.30 -0.05 -0.55 8.40 7.83 1afpA8 ALA 18 HA -0.28 0.10 0.25 -0.75 4.34 3.66 1afpA8 ALA 18 HB3 -0.15 0.01 0.01 -0.04 1.41 1.24 1afpA8 GLN 19 H -0.55 0.15 0.18 -0.55 8.47 7.71 1afpA8 GLN 19 HA -0.30 0.18 0.43 -0.75 4.36 3.92 1afpA8 GLN 19 HB2 -0.12 -0.04 0.18 -0.04 2.15 2.14 1afpA8 GLN 19 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 1afpA8 GLN 19 HG2 -0.06 0.03 0.13 -0.04 2.40 2.45 1afpA8 GLN 19 HG3 -0.15 0.04 0.08 -0.04 2.39 2.32 1afpA8 GLN 19 HE21 0.25 0.07 0.03 -0.04 6.97 7.28 1afpA8 GLN 19 HE22 0.17 -0.03 0.03 -0.04 7.69 7.83 1afpA8 SER 20 H -0.09 -0.15 -0.37 -0.55 8.46 7.31 1afpA8 SER 20 HA -0.05 0.33 0.90 -0.75 4.49 4.92 1afpA8 SER 20 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 1afpA8 SER 20 HB3 -0.01 0.09 0.02 -0.04 3.93 3.99 1afpA8 GLY 21 H -0.12 0.42 -0.47 -0.55 8.43 7.71 1afpA8 GLY 21 HA2 -0.11 -0.01 0.24 -0.51 4.01 3.62 1afpA8 GLY 21 HA3 -0.07 0.12 0.36 -0.51 4.01 3.91 1afpA8 LYS 22 H -0.07 -0.24 -0.65 -0.55 8.42 6.90 1afpA8 LYS 22 HA -0.05 0.17 0.48 -0.75 4.32 4.16 1afpA8 LYS 22 HB2 -0.02 0.05 0.00 -0.04 1.87 1.86 1afpA8 LYS 22 HB3 -0.02 -0.19 0.10 -0.04 1.79 1.65 1afpA8 LYS 22 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.35 1afpA8 LYS 22 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 1afpA8 LYS 22 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1afpA8 LYS 22 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1afpA8 LYS 22 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1afpA8 LYS 22 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1afpA8 THR 23 H -0.09 -0.15 0.03 -0.55 8.28 7.52 1afpA8 THR 23 HA -0.15 0.11 0.30 -0.75 4.39 3.91 1afpA8 THR 23 HB -0.08 -0.14 0.14 -0.04 4.32 4.19 1afpA8 THR 23 HG23 -0.77 0.03 -0.15 -0.04 1.22 0.30 1afpA8 ALA 24 H -0.49 0.27 0.15 -0.55 8.40 7.78 1afpA8 ALA 24 HA -0.43 0.15 0.41 -0.75 4.34 3.72 1afpA8 ALA 24 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 1afpA8 ILE 25 H -0.11 0.11 0.17 -0.55 8.25 7.87 1afpA8 ILE 25 HA 0.02 0.15 0.54 -0.75 4.18 4.14 1afpA8 ILE 25 HB 0.01 0.03 0.06 -0.04 1.89 1.94 1afpA8 ILE 25 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.47 1afpA8 ILE 25 HG13 -0.00 0.05 0.10 -0.04 1.21 1.31 1afpA8 ILE 25 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1afpA8 ILE 25 HD13 0.12 0.00 -0.05 -0.04 0.88 0.91 1afpA8 CYS 26 H 0.14 0.74 0.33 -0.55 8.50 9.17 1afpA8 CYS 26 HA 0.06 0.09 0.90 -0.75 4.58 4.87 1afpA8 CYS 26 HB2 0.12 0.03 -0.03 -0.04 2.97 3.05 1afpA8 CYS 26 HB3 0.28 -0.04 0.15 -0.04 2.97 3.32 1afpA8 LYS 27 H 0.04 0.12 0.12 -0.55 8.42 8.14 1afpA8 LYS 27 HA 0.05 -0.04 0.49 -0.75 4.32 4.06 1afpA8 LYS 27 HB2 -0.01 0.01 0.10 -0.04 1.87 1.94 1afpA8 LYS 27 HB3 0.01 0.11 0.17 -0.04 1.79 2.05 1afpA8 LYS 27 HG2 0.03 -0.06 0.10 -0.04 1.46 1.49 1afpA8 LYS 27 HG3 0.01 -0.02 0.12 -0.04 1.46 1.53 1afpA8 LYS 27 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1afpA8 LYS 27 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1afpA8 LYS 27 HE2 0.02 0.13 0.07 -0.04 2.99 3.16 1afpA8 LYS 27 HE3 0.02 -0.05 0.02 -0.04 2.99 2.95 1afpA8 CYS 28 H 0.05 0.52 0.41 -0.55 8.50 8.94 1afpA8 CYS 28 HA 0.06 0.12 0.56 -0.75 4.58 4.57 1afpA8 CYS 28 HB2 0.06 0.17 -0.29 -0.04 2.97 2.87 1afpA8 CYS 28 HB3 0.07 -0.02 -0.05 -0.04 2.97 2.93 1afpA8 TYR 29 H 0.13 0.13 -0.08 -0.55 8.29 7.92 1afpA8 TYR 29 HA -0.00 0.28 0.71 -0.75 4.56 4.79 1afpA8 TYR 29 HB2 -0.03 0.05 -0.16 -0.04 3.06 2.88 1afpA8 TYR 29 HB3 -0.05 -0.13 0.08 -0.04 2.98 2.84 1afpA8 TYR 29 HD2 -0.03 0.03 0.03 -0.04 7.15 7.14 1afpA8 TYR 29 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.81 1afpA8 VAL 30 H -0.35 0.17 0.12 -0.55 8.24 7.62 1afpA8 VAL 30 HA -0.02 0.11 0.38 -0.75 4.13 3.85 1afpA8 VAL 30 HB -0.28 -0.01 0.05 -0.04 2.12 1.84 1afpA8 VAL 30 HG13 -0.11 0.02 0.07 -0.04 0.97 0.90 1afpA8 VAL 30 HG23 -0.57 0.01 0.08 -0.04 0.95 0.43 1afpA8 LYS 31 H -0.04 -0.05 -0.53 -0.55 8.42 7.26 1afpA8 LYS 31 HA -0.04 0.18 0.62 -0.75 4.32 4.33 1afpA8 LYS 31 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.77 1afpA8 LYS 31 HB3 -0.04 -0.07 0.21 -0.04 1.79 1.86 1afpA8 LYS 31 HG2 -0.08 0.04 -0.08 -0.04 1.46 1.30 1afpA8 LYS 31 HG3 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1afpA8 LYS 31 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.58 1afpA8 LYS 31 HD3 -0.03 0.09 0.02 -0.04 1.68 1.71 1afpA8 LYS 31 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.90 1afpA8 LYS 31 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1afpA8 LYS 32 H 0.01 0.39 -0.41 -0.55 8.42 7.86 1afpA8 LYS 32 HA 0.04 -0.02 0.27 -0.75 4.32 3.86 1afpA8 LYS 32 HB2 0.03 0.03 0.09 -0.04 1.87 1.99 1afpA8 LYS 32 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 1afpA8 LYS 32 HG2 0.02 0.24 -0.29 -0.04 1.46 1.39 1afpA8 LYS 32 HG3 0.04 -0.15 0.13 -0.04 1.46 1.43 1afpA8 LYS 32 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1afpA8 LYS 32 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1afpA8 LYS 32 HE2 0.03 0.01 0.03 -0.04 2.99 3.03 1afpA8 LYS 32 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1afpA8 CYS 33 H 0.04 0.05 0.10 -0.55 8.50 8.14 1afpA8 CYS 33 HA 0.02 0.17 0.39 -0.75 4.58 4.41 1afpA8 CYS 33 HB2 0.03 0.09 -0.20 -0.04 2.97 2.85 1afpA8 CYS 33 HB3 0.05 0.06 -0.50 -0.04 2.97 2.54 1afpA8 PRO 34 HA 0.02 0.15 0.52 -0.51 4.44 4.62 1afpA8 PRO 34 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1afpA8 PRO 34 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 1afpA8 PRO 34 HG2 0.01 0.01 0.14 -0.04 2.03 2.16 1afpA8 PRO 34 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1afpA8 PRO 34 HD2 0.01 0.05 0.14 -0.04 3.68 3.83 1afpA8 PRO 34 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1afpA8 ARG 35 H 0.03 0.24 0.02 -0.55 8.46 8.20 1afpA8 ARG 35 HA 0.05 -0.02 0.48 -0.75 4.34 4.09 1afpA8 ARG 35 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1afpA8 ARG 35 HB3 0.03 0.20 -0.02 -0.04 1.80 1.97 1afpA8 ARG 35 HG2 0.02 -0.13 -0.00 -0.04 1.67 1.52 1afpA8 ARG 35 HG3 0.03 0.13 -0.09 -0.04 1.67 1.70 1afpA8 ARG 35 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 1afpA8 ARG 35 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1afpA8 ASP 36 H 0.11 0.05 0.23 -0.55 8.40 8.23 1afpA8 ASP 36 HA 0.31 0.02 0.61 -0.75 4.63 4.82 1afpA8 ASP 36 HB2 0.25 -0.10 0.20 -0.04 2.71 3.03 1afpA8 ASP 36 HB3 0.12 0.03 0.19 -0.04 2.70 3.00 1afpA8 GLY 37 H -0.07 0.17 0.19 -0.55 8.43 8.17 1afpA8 GLY 37 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 1afpA8 GLY 37 HA3 0.04 0.15 0.69 -0.51 4.01 4.37 1afpA8 ALA 38 H 0.00 0.71 -0.14 -0.55 8.40 8.42 1afpA8 ALA 38 HA 0.00 -0.03 0.45 -0.75 4.34 4.00 1afpA8 ALA 38 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.51 1afpA8 LYS 39 H -0.00 0.03 0.31 -0.55 8.42 8.19 1afpA8 LYS 39 HA -0.01 0.38 0.78 -0.75 4.32 4.71 1afpA8 LYS 39 HB2 0.00 0.00 0.24 -0.04 1.87 2.07 1afpA8 LYS 39 HB3 0.01 -0.07 0.16 -0.04 1.79 1.84 1afpA8 LYS 39 HG2 0.01 0.08 0.26 -0.04 1.46 1.77 1afpA8 LYS 39 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 1afpA8 LYS 39 HD2 0.01 0.01 -0.36 -0.04 1.69 1.31 1afpA8 LYS 39 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.51 1afpA8 LYS 39 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1afpA8 LYS 39 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1afpA8 CYS 40 H -0.00 0.29 0.11 -0.55 8.50 8.34 1afpA8 CYS 40 HA 0.02 0.27 0.63 -0.75 4.58 4.74 1afpA8 CYS 40 HB2 0.00 -0.03 -0.39 -0.04 2.97 2.52 1afpA8 CYS 40 HB3 0.00 0.05 -0.20 -0.04 2.97 2.78 1afpA8 GLU 41 H 0.03 0.52 0.19 -0.55 8.60 8.80 1afpA8 GLU 41 HA -0.04 0.20 0.82 -0.75 4.29 4.52 1afpA8 GLU 41 HB2 -0.17 -0.13 0.01 -0.04 2.09 1.76 1afpA8 GLU 41 HB3 -0.10 0.23 0.04 -0.04 1.99 2.12 1afpA8 GLU 41 HG2 -0.02 0.07 -0.18 -0.04 2.34 2.17 1afpA8 GLU 41 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1afpA8 PHE 42 H -0.08 0.11 -0.07 -0.55 8.34 7.75 1afpA8 PHE 42 HA -0.29 0.23 0.75 -0.75 4.62 4.56 1afpA8 PHE 42 HB2 -1.28 0.06 -0.16 -0.04 3.15 1.73 1afpA8 PHE 42 HB3 -0.44 -0.11 0.08 -0.04 3.06 2.56 1afpA8 PHE 42 HD2 -0.41 -0.02 -0.16 -0.04 7.28 6.65 1afpA8 PHE 42 HE2 0.06 0.06 -0.07 -0.04 7.38 7.39 1afpA8 PHE 42 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 1afpA8 ASP 43 H -0.36 0.57 0.21 -0.55 8.40 8.27 1afpA8 ASP 43 HA -0.91 0.05 0.44 -0.75 4.63 3.46 1afpA8 ASP 43 HB2 -0.13 0.21 0.23 -0.04 2.71 2.97 1afpA8 ASP 43 HB3 -0.35 -0.36 0.26 -0.04 2.70 2.20 1afpA8 SER 44 H -1.18 0.19 0.10 -0.55 8.46 7.02 1afpA8 SER 44 HA -0.54 0.19 0.58 -0.75 4.49 3.96 1afpA8 SER 44 HB2 -0.08 0.02 0.11 -0.04 3.95 3.96 1afpA8 SER 44 HB3 -0.46 0.12 -0.02 -0.04 3.93 3.53 1afpA8 TYR 45 H -0.66 -0.16 -0.58 -0.55 8.29 6.35 1afpA8 TYR 45 HA -0.07 0.28 0.86 -0.75 4.56 4.87 1afpA8 TYR 45 HB2 -0.06 -0.00 -0.07 -0.04 3.06 2.88 1afpA8 TYR 45 HB3 -0.05 0.08 0.05 -0.04 2.98 3.01 1afpA8 TYR 45 HD2 -0.09 0.14 -0.39 -0.04 7.15 6.76 1afpA8 TYR 45 HE2 -0.14 0.08 -0.02 -0.04 6.85 6.73 1afpA8 LYS 46 H -0.21 -0.16 -0.05 -0.55 8.42 7.44 1afpA8 LYS 46 HA -0.01 0.28 0.85 -0.75 4.32 4.70 1afpA8 LYS 46 HB2 -0.02 -0.18 0.08 -0.04 1.87 1.72 1afpA8 LYS 46 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 1afpA8 LYS 46 HG2 0.07 0.21 -0.74 -0.04 1.46 0.97 1afpA8 LYS 46 HG3 0.09 -0.09 -0.15 -0.04 1.46 1.27 1afpA8 LYS 46 HD2 0.04 0.01 -0.03 -0.04 1.69 1.68 1afpA8 LYS 46 HD3 0.05 0.06 -0.06 -0.04 1.68 1.70 1afpA8 LYS 46 HE2 0.09 -0.06 -0.03 -0.04 2.99 2.96 1afpA8 LYS 46 HE3 0.04 0.02 -0.03 -0.04 2.99 2.99 1afpA8 GLY 47 H -0.30 -0.05 0.23 -0.55 8.43 7.76 1afpA8 GLY 47 HA2 -0.61 0.13 0.29 -0.51 4.01 3.31 1afpA8 GLY 47 HA3 -0.08 0.23 0.84 -0.51 4.01 4.50 1afpA8 LYS 48 H -0.12 -0.13 0.12 -0.55 8.42 7.74 1afpA8 LYS 48 HA 0.03 0.20 0.56 -0.75 4.32 4.36 1afpA8 LYS 48 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 1afpA8 LYS 48 HB3 -0.08 0.03 -0.09 -0.04 1.79 1.60 1afpA8 LYS 48 HG2 0.15 -0.00 -0.04 -0.04 1.46 1.53 1afpA8 LYS 48 HG3 0.15 0.10 -0.07 -0.04 1.46 1.59 1afpA8 LYS 48 HD2 0.10 0.09 -0.10 -0.04 1.69 1.73 1afpA8 LYS 48 HD3 0.01 -0.12 -0.18 -0.04 1.68 1.35 1afpA8 LYS 48 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1afpA8 LYS 48 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1afpA8 CYS 49 H 0.06 0.21 0.08 -0.55 8.50 8.31 1afpA8 CYS 49 HA 0.05 0.14 0.66 -0.75 4.58 4.68 1afpA8 CYS 49 HB2 0.06 -0.06 0.11 -0.04 2.97 3.04 1afpA8 CYS 49 HB3 0.03 -0.02 -0.16 -0.04 2.97 2.78 1afpA8 TYR 50 H 0.27 0.51 0.25 -0.55 8.29 8.77 1afpA8 TYR 50 HA -0.03 -0.05 0.37 -0.75 4.56 4.10 1afpA8 TYR 50 HB2 -0.08 0.10 0.31 -0.04 3.06 3.34 1afpA8 TYR 50 HB3 -0.05 0.07 0.10 -0.04 2.98 3.06 1afpA8 TYR 50 HD2 -0.09 0.12 0.04 -0.04 7.15 7.17 1afpA8 TYR 50 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.71 1afpA8 CYS 51 H -0.03 0.08 0.22 -0.55 8.50 8.23 1afpA8 CYS 51 HA 0.02 0.23 0.68 -0.75 4.58 4.75 1afpA8 CYS 51 HB2 0.00 0.20 0.04 -0.04 2.97 3.18 1afpA8 CYS 51 HB3 0.01 -0.09 -0.07 -0.04 2.97 2.78