============================================================================= 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 5.333 -8.558 2.212 -99.200 -91.000 TYR 8 0.840 2.980 6.954 -4.781 -99.200 -91.000 TYR 16 0.840 2.212 -3.727 -1.646 -99.200 -91.000 TYR 29 0.840 -10.717 -1.916 0.873 -99.200 -91.000 PHE 42 1.000 -0.439 -6.911 0.331 -99.200 -91.000 TYR 45 0.840 -2.841 -10.956 6.735 -99.200 -91.000 TYR 50 0.840 -5.380 -3.847 7.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA20 ALA 1 H 0.04 0.00 0.11 -0.55 8.40 8.01 1afpA20 ALA 1 HA -0.15 0.01 0.14 -0.75 4.34 3.59 1afpA20 ALA 1 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.41 1afpA20 THR 2 H -0.08 0.05 0.09 -0.55 8.28 7.79 1afpA20 THR 2 HA -0.17 0.18 0.61 -0.75 4.39 4.25 1afpA20 THR 2 HB -0.04 0.03 -0.03 -0.04 4.32 4.24 1afpA20 THR 2 HG23 -0.13 -0.02 -0.33 -0.04 1.22 0.70 1afpA20 TYR 3 H 0.19 0.55 0.33 -0.55 8.29 8.82 1afpA20 TYR 3 HA 0.00 0.18 0.89 -0.75 4.56 4.88 1afpA20 TYR 3 HB2 -0.07 -0.12 0.14 -0.04 3.06 2.96 1afpA20 TYR 3 HB3 -0.09 -0.05 0.01 -0.04 2.98 2.81 1afpA20 TYR 3 HD2 0.03 -0.10 -0.01 -0.04 7.15 7.04 1afpA20 TYR 3 HE2 -0.00 -0.05 0.02 -0.04 6.85 6.78 1afpA20 ASN 4 H 0.10 0.20 0.24 -0.55 8.53 8.52 1afpA20 ASN 4 HA 0.14 0.27 1.03 -0.75 4.76 5.44 1afpA20 ASN 4 HB2 0.07 -0.00 0.07 -0.04 2.88 2.97 1afpA20 ASN 4 HB3 0.07 0.07 0.17 -0.04 2.79 3.06 1afpA20 ASN 4 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1afpA20 ASN 4 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1afpA20 GLY 5 H 0.13 0.46 0.29 -0.55 8.43 8.76 1afpA20 GLY 5 HA2 0.10 0.05 0.53 -0.51 4.01 4.18 1afpA20 GLY 5 HA3 0.16 0.06 0.62 -0.51 4.01 4.34 1afpA20 LYS 6 H 0.07 0.63 0.29 -0.55 8.42 8.86 1afpA20 LYS 6 HA 0.00 0.32 0.73 -0.75 4.32 4.62 1afpA20 LYS 6 HB2 -0.01 -0.12 -0.05 -0.04 1.87 1.65 1afpA20 LYS 6 HB3 -0.13 -0.07 -0.03 -0.04 1.79 1.51 1afpA20 LYS 6 HG2 -0.01 0.23 -0.08 -0.04 1.46 1.56 1afpA20 LYS 6 HG3 0.03 -0.22 -0.70 -0.04 1.46 0.53 1afpA20 LYS 6 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 1afpA20 LYS 6 HD3 -0.04 0.05 0.03 -0.04 1.68 1.69 1afpA20 LYS 6 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1afpA20 LYS 6 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1afpA20 CYS 7 H -0.09 0.64 0.13 -0.55 8.50 8.63 1afpA20 CYS 7 HA 0.18 0.03 0.99 -0.75 4.58 5.02 1afpA20 CYS 7 HB2 0.07 0.08 0.16 -0.04 2.97 3.25 1afpA20 CYS 7 HB3 0.07 -0.09 0.01 -0.04 2.97 2.92 1afpA20 TYR 8 H 0.26 0.54 0.25 -0.55 8.29 8.79 1afpA20 TYR 8 HA -0.01 0.10 0.87 -0.75 4.56 4.77 1afpA20 TYR 8 HB2 -0.02 0.01 0.02 -0.04 3.06 3.03 1afpA20 TYR 8 HB3 -0.01 -0.06 0.00 -0.04 2.98 2.87 1afpA20 TYR 8 HD2 -0.02 -0.03 -0.18 -0.04 7.15 6.87 1afpA20 TYR 8 HE2 -0.03 0.07 -0.16 -0.04 6.85 6.70 1afpA20 LYS 9 H 0.04 0.09 0.06 -0.55 8.42 8.06 1afpA20 LYS 9 HA 0.04 0.17 0.66 -0.75 4.32 4.43 1afpA20 LYS 9 HB2 0.02 0.17 -0.04 -0.04 1.87 1.97 1afpA20 LYS 9 HB3 0.01 0.08 -0.51 -0.04 1.79 1.33 1afpA20 LYS 9 HG2 0.00 0.18 -0.01 -0.04 1.46 1.59 1afpA20 LYS 9 HG3 0.02 -0.37 0.20 -0.04 1.46 1.27 1afpA20 LYS 9 HD2 0.02 -0.07 0.03 -0.04 1.69 1.64 1afpA20 LYS 9 HD3 0.02 0.08 -0.43 -0.04 1.68 1.32 1afpA20 LYS 9 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1afpA20 LYS 9 HE3 0.01 0.12 0.01 -0.04 2.99 3.09 1afpA20 LYS 10 H 0.07 0.02 0.09 -0.55 8.42 8.04 1afpA20 LYS 10 HA 0.03 0.16 0.37 -0.75 4.32 4.13 1afpA20 LYS 10 HB2 0.06 -0.11 0.15 -0.04 1.87 1.94 1afpA20 LYS 10 HB3 0.05 0.06 -0.04 -0.04 1.79 1.81 1afpA20 LYS 10 HG2 0.02 0.07 0.10 -0.04 1.46 1.61 1afpA20 LYS 10 HG3 0.02 0.00 0.06 -0.04 1.46 1.51 1afpA20 LYS 10 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1afpA20 LYS 10 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 1afpA20 LYS 10 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 1afpA20 LYS 10 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1afpA20 ASP 11 H 0.10 -0.21 -0.80 -0.55 8.40 6.93 1afpA20 ASP 11 HA 0.00 0.28 0.83 -0.75 4.63 4.99 1afpA20 ASP 11 HB2 0.01 -0.15 -0.09 -0.04 2.71 2.44 1afpA20 ASP 11 HB3 -0.04 -0.02 -0.17 -0.04 2.70 2.43 1afpA20 ASN 12 H 0.07 -0.20 -0.40 -0.55 8.53 7.45 1afpA20 ASN 12 HA 0.05 -0.08 0.62 -0.75 4.76 4.60 1afpA20 ASN 12 HB2 0.03 0.08 0.12 -0.04 2.88 3.07 1afpA20 ASN 12 HB3 0.03 0.10 -0.13 -0.04 2.79 2.75 1afpA20 ASN 12 HD21 0.05 0.74 0.33 -0.04 7.03 8.11 1afpA20 ASN 12 HD22 0.04 -0.06 0.29 -0.04 7.74 7.97 1afpA20 ILE 13 H 0.09 0.23 0.13 -0.55 8.25 8.15 1afpA20 ILE 13 HA 0.04 0.04 0.83 -0.75 4.18 4.33 1afpA20 ILE 13 HB -0.04 -0.09 -0.15 -0.04 1.89 1.57 1afpA20 ILE 13 HG12 -0.11 0.07 -0.18 -0.04 1.49 1.23 1afpA20 ILE 13 HG13 0.02 -0.16 -0.18 -0.04 1.21 0.85 1afpA20 ILE 13 HG23 -0.01 0.11 -0.12 -0.04 0.93 0.87 1afpA20 ILE 13 HD13 -0.09 -0.01 -0.35 -0.04 0.88 0.38 1afpA20 CYS 14 H -0.01 0.43 -0.02 -0.55 8.50 8.35 1afpA20 CYS 14 HA 0.05 0.14 1.03 -0.75 4.58 5.05 1afpA20 CYS 14 HB2 0.10 0.16 -0.00 -0.04 2.97 3.19 1afpA20 CYS 14 HB3 0.09 -0.01 -0.14 -0.04 2.97 2.87 1afpA20 LYS 15 H 0.01 0.93 0.48 -0.55 8.42 9.28 1afpA20 LYS 15 HA -0.53 0.25 1.11 -0.75 4.32 4.40 1afpA20 LYS 15 HB2 0.18 0.01 0.01 -0.04 1.87 2.03 1afpA20 LYS 15 HB3 -0.01 0.02 0.00 -0.04 1.79 1.76 1afpA20 LYS 15 HG2 -0.24 0.06 -0.02 -0.04 1.46 1.22 1afpA20 LYS 15 HG3 -0.16 -0.11 -0.23 -0.04 1.46 0.92 1afpA20 LYS 15 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.53 1afpA20 LYS 15 HD3 -0.14 0.01 -0.12 -0.04 1.68 1.39 1afpA20 LYS 15 HE2 -0.32 -0.04 -0.13 -0.04 2.99 2.46 1afpA20 LYS 15 HE3 -0.52 -0.02 -0.12 -0.04 2.99 2.29 1afpA20 TYR 16 H -0.38 0.47 0.30 -0.55 8.29 8.13 1afpA20 TYR 16 HA 0.04 0.09 0.55 -0.75 4.56 4.48 1afpA20 TYR 16 HB2 0.05 -0.09 -0.06 -0.04 3.06 2.92 1afpA20 TYR 16 HB3 0.06 0.12 -0.37 -0.04 2.98 2.76 1afpA20 TYR 16 HD2 -0.05 -0.01 -0.43 -0.04 7.15 6.63 1afpA20 TYR 16 HE2 -0.27 -0.03 -0.24 -0.04 6.85 6.26 1afpA20 LYS 17 H 0.21 0.29 0.14 -0.55 8.42 8.51 1afpA20 LYS 17 HA 0.08 0.25 0.60 -0.75 4.32 4.49 1afpA20 LYS 17 HB2 0.13 -0.03 0.18 -0.04 1.87 2.11 1afpA20 LYS 17 HB3 0.11 0.04 -0.04 -0.04 1.79 1.86 1afpA20 LYS 17 HG2 0.05 0.42 0.14 -0.04 1.46 2.04 1afpA20 LYS 17 HG3 0.06 -0.07 0.14 -0.04 1.46 1.54 1afpA20 LYS 17 HD2 0.05 -0.05 0.08 -0.04 1.69 1.73 1afpA20 LYS 17 HD3 0.08 -0.07 0.08 -0.04 1.68 1.73 1afpA20 LYS 17 HE2 0.10 -0.02 0.04 -0.04 2.99 3.07 1afpA20 LYS 17 HE3 0.06 0.13 0.12 -0.04 2.99 3.25 1afpA20 ALA 18 H -0.05 -0.05 -0.37 -0.55 8.40 7.38 1afpA20 ALA 18 HA -0.78 0.03 0.05 -0.75 4.34 2.89 1afpA20 ALA 18 HB3 -0.09 -0.04 -0.34 -0.04 1.41 0.89 1afpA20 GLN 19 H -0.39 0.06 0.04 -0.55 8.47 7.64 1afpA20 GLN 19 HA -0.88 0.27 0.72 -0.75 4.36 3.71 1afpA20 GLN 19 HB2 -0.27 -0.03 0.06 -0.04 2.15 1.87 1afpA20 GLN 19 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.93 1afpA20 GLN 19 HG2 0.06 0.06 -0.01 -0.04 2.40 2.47 1afpA20 GLN 19 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.36 1afpA20 GLN 19 HE21 0.12 0.01 -0.07 -0.04 6.97 6.99 1afpA20 GLN 19 HE22 0.36 0.03 -0.01 -0.04 7.69 8.03 1afpA20 SER 20 H -0.11 0.06 0.10 -0.55 8.46 7.96 1afpA20 SER 20 HA -0.01 0.08 0.32 -0.75 4.49 4.12 1afpA20 SER 20 HB2 -0.05 -0.06 0.15 -0.04 3.95 3.95 1afpA20 SER 20 HB3 -0.03 -0.00 -0.03 -0.04 3.93 3.83 1afpA20 GLY 21 H -0.08 -0.06 -0.98 -0.55 8.43 6.76 1afpA20 GLY 21 HA2 0.04 0.06 0.10 -0.51 4.01 3.70 1afpA20 GLY 21 HA3 0.03 0.15 0.79 -0.51 4.01 4.47 1afpA20 LYS 22 H -0.03 -0.15 -0.19 -0.55 8.42 7.50 1afpA20 LYS 22 HA 0.00 0.12 0.57 -0.75 4.32 4.25 1afpA20 LYS 22 HB2 -0.02 -0.06 0.17 -0.04 1.87 1.92 1afpA20 LYS 22 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 1afpA20 LYS 22 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1afpA20 LYS 22 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.37 1afpA20 LYS 22 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.52 1afpA20 LYS 22 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1afpA20 LYS 22 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1afpA20 LYS 22 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.91 1afpA20 THR 23 H -0.02 0.15 0.19 -0.55 8.28 8.05 1afpA20 THR 23 HA 0.04 0.24 0.44 -0.75 4.39 4.35 1afpA20 THR 23 HB -0.02 -0.08 -0.07 -0.04 4.32 4.11 1afpA20 THR 23 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 1afpA20 ALA 24 H -0.03 0.46 0.19 -0.55 8.40 8.47 1afpA20 ALA 24 HA -0.07 0.06 0.44 -0.75 4.34 4.01 1afpA20 ALA 24 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1afpA20 ILE 25 H -0.14 0.20 0.19 -0.55 8.25 7.95 1afpA20 ILE 25 HA -0.43 0.32 1.06 -0.75 4.18 4.37 1afpA20 ILE 25 HB -0.13 0.01 -0.02 -0.04 1.89 1.71 1afpA20 ILE 25 HG12 -0.18 0.05 -0.28 -0.04 1.49 1.04 1afpA20 ILE 25 HG13 -0.14 -0.08 -0.11 -0.04 1.21 0.85 1afpA20 ILE 25 HG23 -0.17 0.02 -0.13 -0.04 0.93 0.60 1afpA20 ILE 25 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.64 1afpA20 CYS 26 H -0.20 0.37 0.12 -0.55 8.50 8.25 1afpA20 CYS 26 HA -0.02 0.11 0.76 -0.75 4.58 4.67 1afpA20 CYS 26 HB2 0.14 0.11 -0.01 -0.04 2.97 3.17 1afpA20 CYS 26 HB3 0.04 0.02 -0.24 -0.04 2.97 2.75 1afpA20 LYS 27 H 0.00 0.13 0.08 -0.55 8.42 8.08 1afpA20 LYS 27 HA 0.02 0.01 0.49 -0.75 4.32 4.09 1afpA20 LYS 27 HB2 0.05 -0.01 0.03 -0.04 1.87 1.89 1afpA20 LYS 27 HB3 0.04 0.16 0.11 -0.04 1.79 2.06 1afpA20 LYS 27 HG2 0.00 0.07 0.06 -0.04 1.46 1.54 1afpA20 LYS 27 HG3 -0.01 -0.10 0.09 -0.04 1.46 1.40 1afpA20 LYS 27 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1afpA20 LYS 27 HD3 0.01 -0.02 0.08 -0.04 1.68 1.71 1afpA20 LYS 27 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1afpA20 LYS 27 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1afpA20 CYS 28 H 0.06 0.67 0.48 -0.55 8.50 9.16 1afpA20 CYS 28 HA 0.16 0.06 0.79 -0.75 4.58 4.84 1afpA20 CYS 28 HB2 0.06 0.13 -0.22 -0.04 2.97 2.89 1afpA20 CYS 28 HB3 0.04 -0.01 -0.21 -0.04 2.97 2.75 1afpA20 TYR 29 H 0.32 0.09 0.16 -0.55 8.29 8.31 1afpA20 TYR 29 HA 0.03 0.26 0.87 -0.75 4.56 4.97 1afpA20 TYR 29 HB2 0.03 0.02 0.12 -0.04 3.06 3.19 1afpA20 TYR 29 HB3 0.04 0.04 -0.05 -0.04 2.98 2.97 1afpA20 TYR 29 HD2 0.06 0.02 0.05 -0.04 7.15 7.24 1afpA20 TYR 29 HE2 0.08 -0.09 -0.02 -0.04 6.85 6.78 1afpA20 VAL 30 H -0.18 -0.02 -0.16 -0.55 8.24 7.34 1afpA20 VAL 30 HA -0.32 0.27 0.87 -0.75 4.13 4.20 1afpA20 VAL 30 HB -0.23 0.02 0.14 -0.04 2.12 2.00 1afpA20 VAL 30 HG13 -0.24 0.03 0.07 -0.04 0.97 0.80 1afpA20 VAL 30 HG23 -1.32 0.01 -0.20 -0.04 0.95 -0.59 1afpA20 LYS 31 H -0.12 0.08 0.07 -0.55 8.42 7.90 1afpA20 LYS 31 HA -0.05 0.03 0.37 -0.75 4.32 3.91 1afpA20 LYS 31 HB2 -0.06 -0.13 0.16 -0.04 1.87 1.80 1afpA20 LYS 31 HB3 -0.03 0.18 0.10 -0.04 1.79 2.00 1afpA20 LYS 31 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1afpA20 LYS 31 HG3 -0.04 0.03 0.04 -0.04 1.46 1.46 1afpA20 LYS 31 HD2 -0.07 -0.09 0.05 -0.04 1.69 1.55 1afpA20 LYS 31 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1afpA20 LYS 31 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 1afpA20 LYS 31 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1afpA20 LYS 32 H -0.02 0.10 0.29 -0.55 8.42 8.23 1afpA20 LYS 32 HA 0.01 -0.03 0.27 -0.75 4.32 3.82 1afpA20 LYS 32 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1afpA20 LYS 32 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 1afpA20 LYS 32 HG2 -0.01 -0.12 0.04 -0.04 1.46 1.32 1afpA20 LYS 32 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 1afpA20 LYS 32 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1afpA20 LYS 32 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1afpA20 LYS 32 HE2 -0.01 0.15 0.10 -0.04 2.99 3.18 1afpA20 LYS 32 HE3 -0.02 -0.10 0.04 -0.04 2.99 2.87 1afpA20 CYS 33 H 0.03 0.01 0.10 -0.55 8.50 8.10 1afpA20 CYS 33 HA 0.02 0.20 0.31 -0.75 4.58 4.36 1afpA20 CYS 33 HB2 0.05 0.09 -0.14 -0.04 2.97 2.93 1afpA20 CYS 33 HB3 0.05 0.03 -0.70 -0.04 2.97 2.31 1afpA20 PRO 34 HA -0.01 0.15 0.53 -0.51 4.44 4.61 1afpA20 PRO 34 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1afpA20 PRO 34 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1afpA20 PRO 34 HG2 -0.02 -0.02 0.13 -0.04 2.03 2.09 1afpA20 PRO 34 HG3 -0.00 0.13 0.09 -0.04 2.03 2.20 1afpA20 PRO 34 HD2 -0.01 -0.01 0.14 -0.04 3.68 3.76 1afpA20 PRO 34 HD3 0.00 0.29 0.18 -0.04 3.65 4.09 1afpA20 ARG 35 H -0.03 0.22 -0.02 -0.55 8.46 8.08 1afpA20 ARG 35 HA -0.02 -0.03 0.43 -0.75 4.34 3.96 1afpA20 ARG 35 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 1afpA20 ARG 35 HB3 -0.02 0.23 0.04 -0.04 1.80 2.01 1afpA20 ARG 35 HG2 -0.03 -0.12 -0.13 -0.04 1.67 1.35 1afpA20 ARG 35 HG3 -0.05 0.09 -0.10 -0.04 1.67 1.57 1afpA20 ARG 35 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 1afpA20 ARG 35 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 1afpA20 ASP 36 H -0.05 0.06 0.21 -0.55 8.40 8.08 1afpA20 ASP 36 HA -0.39 0.01 0.64 -0.75 4.63 4.13 1afpA20 ASP 36 HB2 -0.00 -0.08 0.19 -0.04 2.71 2.78 1afpA20 ASP 36 HB3 -0.06 0.02 0.20 -0.04 2.70 2.82 1afpA20 GLY 37 H -0.77 0.28 0.27 -0.55 8.43 7.66 1afpA20 GLY 37 HA2 -0.26 -0.04 0.38 -0.51 4.01 3.58 1afpA20 GLY 37 HA3 -0.16 0.14 0.69 -0.51 4.01 4.17 1afpA20 ALA 38 H -0.15 0.73 -0.14 -0.55 8.40 8.29 1afpA20 ALA 38 HA -0.05 -0.03 0.44 -0.75 4.34 3.95 1afpA20 ALA 38 HB3 -0.04 -0.02 0.14 -0.04 1.41 1.45 1afpA20 LYS 39 H -0.01 0.03 0.30 -0.55 8.42 8.18 1afpA20 LYS 39 HA 0.02 0.37 0.76 -0.75 4.32 4.72 1afpA20 LYS 39 HB2 0.01 0.01 0.25 -0.04 1.87 2.09 1afpA20 LYS 39 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 1afpA20 LYS 39 HG2 0.05 0.06 0.32 -0.04 1.46 1.85 1afpA20 LYS 39 HG3 0.03 -0.04 0.13 -0.04 1.46 1.54 1afpA20 LYS 39 HD2 0.04 -0.02 -0.28 -0.04 1.69 1.39 1afpA20 LYS 39 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1afpA20 LYS 39 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1afpA20 LYS 39 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1afpA20 CYS 40 H 0.07 0.28 0.14 -0.55 8.50 8.45 1afpA20 CYS 40 HA 0.08 0.20 0.51 -0.75 4.58 4.62 1afpA20 CYS 40 HB2 0.14 -0.11 -0.20 -0.04 2.97 2.77 1afpA20 CYS 40 HB3 0.08 0.13 -0.16 -0.04 2.97 2.98 1afpA20 GLU 41 H 0.16 0.28 -0.04 -0.55 8.60 8.45 1afpA20 GLU 41 HA 0.17 0.34 0.88 -0.75 4.29 4.92 1afpA20 GLU 41 HB2 0.06 -0.06 -0.21 -0.04 2.09 1.84 1afpA20 GLU 41 HB3 0.08 0.05 -0.17 -0.04 1.99 1.91 1afpA20 GLU 41 HG2 0.16 0.07 0.05 -0.04 2.34 2.58 1afpA20 GLU 41 HG3 0.11 0.01 -0.09 -0.04 2.34 2.33 1afpA20 PHE 42 H 0.26 1.07 0.29 -0.55 8.34 9.40 1afpA20 PHE 42 HA -0.01 0.10 0.89 -0.75 4.62 4.85 1afpA20 PHE 42 HB2 0.25 0.03 -0.08 -0.04 3.15 3.31 1afpA20 PHE 42 HB3 -0.28 0.01 0.10 -0.04 3.06 2.85 1afpA20 PHE 42 HD2 -0.05 0.07 -0.16 -0.04 7.28 7.09 1afpA20 PHE 42 HE2 -0.13 -0.01 -0.16 -0.04 7.38 7.04 1afpA20 PHE 42 HZ -0.12 -0.04 -0.01 -0.04 7.32 7.11 1afpA20 ASP 43 H -0.82 0.24 0.16 -0.55 8.40 7.43 1afpA20 ASP 43 HA -0.79 0.13 0.54 -0.75 4.63 3.75 1afpA20 ASP 43 HB2 -0.86 -0.16 0.20 -0.04 2.71 1.85 1afpA20 ASP 43 HB3 -1.65 -0.02 0.01 -0.04 2.70 0.99 1afpA20 SER 44 H -0.81 0.18 -0.03 -0.55 8.46 7.25 1afpA20 SER 44 HA -0.25 0.15 0.61 -0.75 4.49 4.25 1afpA20 SER 44 HB2 0.20 0.02 0.10 -0.04 3.95 4.23 1afpA20 SER 44 HB3 0.09 0.32 0.01 -0.04 3.93 4.31 1afpA20 TYR 45 H -0.63 0.09 -0.35 -0.55 8.29 6.85 1afpA20 TYR 45 HA -0.04 0.11 0.29 -0.75 4.56 4.16 1afpA20 TYR 45 HB2 -0.05 0.02 -0.05 -0.04 3.06 2.94 1afpA20 TYR 45 HB3 -0.05 0.28 0.25 -0.04 2.98 3.43 1afpA20 TYR 45 HD2 -0.09 0.24 -0.29 -0.04 7.15 6.97 1afpA20 TYR 45 HE2 -0.13 0.02 -0.07 -0.04 6.85 6.63 1afpA20 LYS 46 H -0.65 -0.05 -0.06 -0.55 8.42 7.11 1afpA20 LYS 46 HA 0.07 0.25 0.65 -0.75 4.32 4.54 1afpA20 LYS 46 HB2 -0.29 -0.10 0.10 -0.04 1.87 1.54 1afpA20 LYS 46 HB3 -0.09 -0.05 -0.00 -0.04 1.79 1.60 1afpA20 LYS 46 HG2 0.13 0.10 0.03 -0.04 1.46 1.68 1afpA20 LYS 46 HG3 0.30 0.01 -0.05 -0.04 1.46 1.67 1afpA20 LYS 46 HD2 0.26 -0.01 -0.02 -0.04 1.69 1.88 1afpA20 LYS 46 HD3 0.18 -0.04 -0.02 -0.04 1.68 1.76 1afpA20 LYS 46 HE2 0.19 0.01 -0.02 -0.04 2.99 3.13 1afpA20 LYS 46 HE3 0.12 0.04 -0.01 -0.04 2.99 3.10 1afpA20 GLY 47 H -0.48 0.09 0.09 -0.55 8.43 7.58 1afpA20 GLY 47 HA2 0.20 0.05 0.31 -0.51 4.01 4.06 1afpA20 GLY 47 HA3 0.06 0.15 0.42 -0.51 4.01 4.13 1afpA20 LYS 48 H -0.19 -0.16 -0.22 -0.55 8.42 7.29 1afpA20 LYS 48 HA 0.17 0.32 0.80 -0.75 4.32 4.85 1afpA20 LYS 48 HB2 0.11 -0.08 -0.05 -0.04 1.87 1.81 1afpA20 LYS 48 HB3 0.45 -0.10 0.03 -0.04 1.79 2.12 1afpA20 LYS 48 HG2 0.23 -0.00 -0.05 -0.04 1.46 1.60 1afpA20 LYS 48 HG3 -0.09 0.11 -0.07 -0.04 1.46 1.36 1afpA20 LYS 48 HD2 -0.06 0.12 -0.14 -0.04 1.69 1.57 1afpA20 LYS 48 HD3 0.01 -0.15 -0.33 -0.04 1.68 1.17 1afpA20 LYS 48 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.97 1afpA20 LYS 48 HE3 0.17 -0.04 -0.04 -0.04 2.99 3.04 1afpA20 CYS 49 H 0.38 0.18 0.03 -0.55 8.50 8.55 1afpA20 CYS 49 HA 0.27 0.19 0.89 -0.75 4.58 5.18 1afpA20 CYS 49 HB2 0.18 -0.07 0.01 -0.04 2.97 3.05 1afpA20 CYS 49 HB3 0.26 0.07 -0.06 -0.04 2.97 3.19 1afpA20 TYR 50 H 0.22 0.34 0.06 -0.55 8.29 8.35 1afpA20 TYR 50 HA 0.03 0.03 0.41 -0.75 4.56 4.28 1afpA20 TYR 50 HB2 0.04 0.26 0.22 -0.04 3.06 3.54 1afpA20 TYR 50 HB3 0.03 0.02 0.22 -0.04 2.98 3.21 1afpA20 TYR 50 HD2 0.05 -0.03 -0.10 -0.04 7.15 7.02 1afpA20 TYR 50 HE2 0.07 0.02 -0.04 -0.04 6.85 6.86 1afpA20 CYS 51 H 0.12 0.75 0.14 -0.55 8.50 8.96 1afpA20 CYS 51 HA 0.08 0.09 0.27 -0.75 4.58 4.27 1afpA20 CYS 51 HB2 0.02 0.31 -0.03 -0.04 2.97 3.23 1afpA20 CYS 51 HB3 0.05 -0.01 -0.08 -0.04 2.97 2.89