============================================================================= 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 5.057 -8.145 2.451 -99.200 -91.000 TYR 8 0.840 2.937 7.628 -4.762 -99.200 -91.000 TYR 16 0.840 2.432 -3.709 -1.387 -99.200 -91.000 TYR 29 0.840 -10.611 -3.025 -1.267 -99.200 -91.000 PHE 42 1.000 -0.067 -6.949 0.212 -99.200 -91.000 TYR 45 0.840 -5.958 -10.171 6.705 -99.200 -91.000 TYR 50 0.840 -5.289 -3.071 7.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA13 ALA 1 H -0.05 0.00 0.06 -0.55 8.40 7.86 1afpA13 ALA 1 HA -0.04 0.03 0.12 -0.75 4.34 3.70 1afpA13 ALA 1 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.37 1afpA13 THR 2 H -0.14 0.10 0.10 -0.55 8.28 7.80 1afpA13 THR 2 HA -0.24 0.17 0.48 -0.75 4.39 4.04 1afpA13 THR 2 HB -0.12 0.07 0.00 -0.04 4.32 4.23 1afpA13 THR 2 HG23 -0.24 -0.03 -0.31 -0.04 1.22 0.60 1afpA13 TYR 3 H 0.04 0.29 0.22 -0.55 8.29 8.30 1afpA13 TYR 3 HA 0.09 0.21 0.74 -0.75 4.56 4.84 1afpA13 TYR 3 HB2 0.29 -0.14 0.11 -0.04 3.06 3.27 1afpA13 TYR 3 HB3 0.21 -0.05 0.18 -0.04 2.98 3.28 1afpA13 TYR 3 HD2 0.31 -0.02 -0.08 -0.04 7.15 7.31 1afpA13 TYR 3 HE2 0.15 -0.04 -0.04 -0.04 6.85 6.87 1afpA13 ASN 4 H 0.23 0.23 0.20 -0.55 8.53 8.64 1afpA13 ASN 4 HA 0.09 0.31 1.01 -0.75 4.76 5.42 1afpA13 ASN 4 HB2 0.07 -0.02 0.11 -0.04 2.88 3.00 1afpA13 ASN 4 HB3 0.06 0.05 0.09 -0.04 2.79 2.94 1afpA13 ASN 4 HD21 0.07 0.05 -0.07 -0.04 7.03 7.04 1afpA13 ASN 4 HD22 0.07 -0.01 0.01 -0.04 7.74 7.76 1afpA13 GLY 5 H 0.07 0.59 0.26 -0.55 8.43 8.80 1afpA13 GLY 5 HA2 0.08 0.11 0.80 -0.51 4.01 4.49 1afpA13 GLY 5 HA3 0.13 0.04 0.51 -0.51 4.01 4.19 1afpA13 LYS 6 H 0.06 0.79 0.39 -0.55 8.42 9.11 1afpA13 LYS 6 HA 0.06 0.33 0.76 -0.75 4.32 4.71 1afpA13 LYS 6 HB2 0.10 -0.15 -0.04 -0.04 1.87 1.74 1afpA13 LYS 6 HB3 0.11 0.09 -0.06 -0.04 1.79 1.89 1afpA13 LYS 6 HG2 0.06 0.25 -0.20 -0.04 1.46 1.53 1afpA13 LYS 6 HG3 0.06 -0.21 -0.56 -0.04 1.46 0.71 1afpA13 LYS 6 HD2 0.09 -0.09 -0.05 -0.04 1.69 1.60 1afpA13 LYS 6 HD3 0.09 0.05 0.04 -0.04 1.68 1.81 1afpA13 LYS 6 HE2 0.05 0.04 -0.06 -0.04 2.99 2.98 1afpA13 LYS 6 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 1afpA13 CYS 7 H 0.08 0.78 0.16 -0.55 8.50 8.98 1afpA13 CYS 7 HA -0.11 -0.03 1.04 -0.75 4.58 4.72 1afpA13 CYS 7 HB2 0.05 0.03 0.03 -0.04 2.97 3.04 1afpA13 CYS 7 HB3 0.01 -0.08 0.10 -0.04 2.97 2.96 1afpA13 TYR 8 H 0.04 0.36 0.24 -0.55 8.29 8.38 1afpA13 TYR 8 HA 0.02 0.12 0.87 -0.75 4.56 4.82 1afpA13 TYR 8 HB2 0.03 -0.06 -0.02 -0.04 3.06 2.97 1afpA13 TYR 8 HB3 0.02 -0.16 0.11 -0.04 2.98 2.91 1afpA13 TYR 8 HD2 0.02 0.03 -0.37 -0.04 7.15 6.79 1afpA13 TYR 8 HE2 0.02 0.07 -0.10 -0.04 6.85 6.80 1afpA13 LYS 9 H 0.10 0.00 0.16 -0.55 8.42 8.13 1afpA13 LYS 9 HA 0.07 0.27 0.92 -0.75 4.32 4.83 1afpA13 LYS 9 HB2 0.03 0.19 -0.05 -0.04 1.87 2.00 1afpA13 LYS 9 HB3 0.05 0.04 -0.48 -0.04 1.79 1.36 1afpA13 LYS 9 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 1afpA13 LYS 9 HG3 0.02 -0.34 0.23 -0.04 1.46 1.32 1afpA13 LYS 9 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1afpA13 LYS 9 HD3 0.02 0.06 -0.23 -0.04 1.68 1.49 1afpA13 LYS 9 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1afpA13 LYS 9 HE3 0.01 0.16 0.01 -0.04 2.99 3.13 1afpA13 LYS 10 H 0.04 -0.03 0.17 -0.55 8.42 8.05 1afpA13 LYS 10 HA 0.03 0.18 0.42 -0.75 4.32 4.19 1afpA13 LYS 10 HB2 -0.00 -0.04 0.19 -0.04 1.87 1.98 1afpA13 LYS 10 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 1afpA13 LYS 10 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 1afpA13 LYS 10 HG3 0.01 0.06 0.08 -0.04 1.46 1.57 1afpA13 LYS 10 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1afpA13 LYS 10 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1afpA13 LYS 10 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1afpA13 LYS 10 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1afpA13 ASP 11 H 0.14 -0.07 -0.15 -0.55 8.40 7.76 1afpA13 ASP 11 HA 0.07 0.26 0.59 -0.75 4.63 4.79 1afpA13 ASP 11 HB2 0.19 -0.08 -0.00 -0.04 2.71 2.78 1afpA13 ASP 11 HB3 0.14 -0.07 -0.19 -0.04 2.70 2.54 1afpA13 ASN 12 H 0.11 -0.19 -1.08 -0.55 8.53 6.82 1afpA13 ASN 12 HA 0.08 0.35 0.31 -0.75 4.76 4.74 1afpA13 ASN 12 HB2 0.05 0.17 -0.13 -0.04 2.88 2.93 1afpA13 ASN 12 HB3 0.05 0.02 0.13 -0.04 2.79 2.95 1afpA13 ASN 12 HD21 0.04 -0.10 0.08 -0.04 7.03 7.02 1afpA13 ASN 12 HD22 0.03 0.35 0.16 -0.04 7.74 8.23 1afpA13 ILE 13 H 0.07 -0.09 -0.07 -0.55 8.25 7.60 1afpA13 ILE 13 HA 0.03 0.10 0.77 -0.75 4.18 4.33 1afpA13 ILE 13 HB -0.04 -0.11 -0.15 -0.04 1.89 1.55 1afpA13 ILE 13 HG12 0.02 0.10 -0.19 -0.04 1.49 1.37 1afpA13 ILE 13 HG13 0.04 -0.23 -0.30 -0.04 1.21 0.69 1afpA13 ILE 13 HG23 0.03 0.10 -0.18 -0.04 0.93 0.84 1afpA13 ILE 13 HD13 -0.51 0.00 -0.30 -0.04 0.88 0.04 1afpA13 CYS 14 H 0.01 0.13 -0.15 -0.55 8.50 7.95 1afpA13 CYS 14 HA -0.04 0.19 1.04 -0.75 4.58 5.01 1afpA13 CYS 14 HB2 0.03 0.15 -0.17 -0.04 2.97 2.94 1afpA13 CYS 14 HB3 -0.00 -0.05 -0.01 -0.04 2.97 2.86 1afpA13 LYS 15 H -0.12 0.61 0.31 -0.55 8.42 8.67 1afpA13 LYS 15 HA 0.07 -0.06 0.96 -0.75 4.32 4.53 1afpA13 LYS 15 HB2 -0.14 0.04 0.06 -0.04 1.87 1.79 1afpA13 LYS 15 HB3 -0.08 0.04 0.05 -0.04 1.79 1.77 1afpA13 LYS 15 HG2 -0.16 0.05 -0.09 -0.04 1.46 1.22 1afpA13 LYS 15 HG3 -0.34 -0.15 -0.21 -0.04 1.46 0.72 1afpA13 LYS 15 HD2 -0.45 -0.00 -0.10 -0.04 1.69 1.10 1afpA13 LYS 15 HD3 -1.45 -0.04 -0.12 -0.04 1.68 0.02 1afpA13 LYS 15 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 1afpA13 LYS 15 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.87 1afpA13 TYR 16 H -0.04 0.13 0.26 -0.55 8.29 8.09 1afpA13 TYR 16 HA -0.05 0.11 0.48 -0.75 4.56 4.35 1afpA13 TYR 16 HB2 -0.00 0.05 -0.09 -0.04 3.06 2.98 1afpA13 TYR 16 HB3 0.01 0.10 -0.38 -0.04 2.98 2.67 1afpA13 TYR 16 HD2 -0.01 -0.00 -0.33 -0.04 7.15 6.77 1afpA13 TYR 16 HE2 -0.70 0.07 -0.26 -0.04 6.85 5.93 1afpA13 LYS 17 H -0.04 0.22 0.15 -0.55 8.42 8.20 1afpA13 LYS 17 HA -0.29 0.25 0.71 -0.75 4.32 4.24 1afpA13 LYS 17 HB2 -0.12 0.06 0.17 -0.04 1.87 1.93 1afpA13 LYS 17 HB3 -0.18 -0.07 0.00 -0.04 1.79 1.50 1afpA13 LYS 17 HG2 -0.12 -0.00 -0.13 -0.04 1.46 1.17 1afpA13 LYS 17 HG3 -0.08 0.05 0.00 -0.04 1.46 1.39 1afpA13 LYS 17 HD2 -0.13 -0.09 -0.04 -0.04 1.69 1.40 1afpA13 LYS 17 HD3 -0.12 0.11 0.01 -0.04 1.68 1.63 1afpA13 LYS 17 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1afpA13 LYS 17 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 1afpA13 ALA 18 H -0.33 0.29 -0.08 -0.55 8.40 7.73 1afpA13 ALA 18 HA -0.44 0.26 0.62 -0.75 4.34 4.02 1afpA13 ALA 18 HB3 -0.20 0.04 0.08 -0.04 1.41 1.29 1afpA13 GLN 19 H -0.42 0.22 -0.80 -0.55 8.47 6.93 1afpA13 GLN 19 HA -0.20 0.08 0.33 -0.75 4.36 3.82 1afpA13 GLN 19 HB2 -0.15 0.04 -0.03 -0.04 2.15 1.97 1afpA13 GLN 19 HB3 -0.06 0.18 -0.15 -0.04 2.02 1.94 1afpA13 GLN 19 HG2 0.05 0.01 -0.02 -0.04 2.40 2.40 1afpA13 GLN 19 HG3 -0.02 0.03 -0.27 -0.04 2.39 2.10 1afpA13 GLN 19 HE21 0.03 0.01 0.00 -0.04 6.97 6.98 1afpA13 GLN 19 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1afpA13 SER 20 H -0.08 0.94 0.19 -0.55 8.46 8.97 1afpA13 SER 20 HA -0.04 0.21 0.66 -0.75 4.49 4.56 1afpA13 SER 20 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1afpA13 SER 20 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1afpA13 GLY 21 H -0.14 -0.10 -0.80 -0.55 8.43 6.84 1afpA13 GLY 21 HA2 -0.14 -0.09 0.20 -0.51 4.01 3.47 1afpA13 GLY 21 HA3 -0.09 0.17 0.38 -0.51 4.01 3.96 1afpA13 LYS 22 H -0.09 -0.10 -0.58 -0.55 8.42 7.09 1afpA13 LYS 22 HA -0.07 0.11 0.35 -0.75 4.32 3.96 1afpA13 LYS 22 HB2 -0.03 0.03 0.07 -0.04 1.87 1.89 1afpA13 LYS 22 HB3 -0.05 -0.16 0.20 -0.04 1.79 1.74 1afpA13 LYS 22 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.29 1afpA13 LYS 22 HG3 -0.03 0.03 0.00 -0.04 1.46 1.43 1afpA13 LYS 22 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1afpA13 LYS 22 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1afpA13 LYS 22 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1afpA13 LYS 22 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1afpA13 THR 23 H -0.14 -0.04 0.06 -0.55 8.28 7.61 1afpA13 THR 23 HA -0.16 0.12 0.32 -0.75 4.39 3.92 1afpA13 THR 23 HB -0.25 -0.07 0.10 -0.04 4.32 4.06 1afpA13 THR 23 HG23 -1.00 -0.02 -0.29 -0.04 1.22 -0.13 1afpA13 ALA 24 H -0.32 0.18 0.02 -0.55 8.40 7.73 1afpA13 ALA 24 HA -0.41 0.06 0.47 -0.75 4.34 3.70 1afpA13 ALA 24 HB3 -0.15 0.02 0.05 -0.04 1.41 1.28 1afpA13 ILE 25 H -0.13 -0.13 0.26 -0.55 8.25 7.70 1afpA13 ILE 25 HA 0.04 0.07 0.33 -0.75 4.18 3.87 1afpA13 ILE 25 HB -0.03 0.24 0.06 -0.04 1.89 2.11 1afpA13 ILE 25 HG12 -0.07 -0.10 -0.01 -0.04 1.49 1.26 1afpA13 ILE 25 HG13 -0.07 0.06 -0.37 -0.04 1.21 0.79 1afpA13 ILE 25 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.67 1afpA13 ILE 25 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 1afpA13 CYS 26 H 0.08 0.00 0.06 -0.55 8.50 8.10 1afpA13 CYS 26 HA 0.07 0.10 0.62 -0.75 4.58 4.62 1afpA13 CYS 26 HB2 0.30 0.00 -0.36 -0.04 2.97 2.88 1afpA13 CYS 26 HB3 0.19 -0.03 0.01 -0.04 2.97 3.10 1afpA13 LYS 27 H 0.04 0.16 0.13 -0.55 8.42 8.19 1afpA13 LYS 27 HA 0.05 0.09 0.51 -0.75 4.32 4.21 1afpA13 LYS 27 HB2 0.06 -0.04 0.05 -0.04 1.87 1.91 1afpA13 LYS 27 HB3 0.06 0.13 0.10 -0.04 1.79 2.04 1afpA13 LYS 27 HG2 0.03 -0.02 0.12 -0.04 1.46 1.55 1afpA13 LYS 27 HG3 0.03 -0.02 0.12 -0.04 1.46 1.55 1afpA13 LYS 27 HD2 0.02 -0.01 0.03 -0.04 1.69 1.70 1afpA13 LYS 27 HD3 0.04 0.05 0.04 -0.04 1.68 1.76 1afpA13 LYS 27 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1afpA13 LYS 27 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 1afpA13 CYS 28 H 0.06 0.72 0.20 -0.55 8.50 8.93 1afpA13 CYS 28 HA 0.06 0.03 0.34 -0.75 4.58 4.26 1afpA13 CYS 28 HB2 0.05 0.07 -0.01 -0.04 2.97 3.03 1afpA13 CYS 28 HB3 0.03 0.13 -0.01 -0.04 2.97 3.08 1afpA13 TYR 29 H 0.19 0.72 0.00 -0.55 8.29 8.65 1afpA13 TYR 29 HA -0.00 -0.10 0.30 -0.75 4.56 4.00 1afpA13 TYR 29 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1afpA13 TYR 29 HB3 -0.02 -0.13 0.22 -0.04 2.98 3.00 1afpA13 TYR 29 HD2 -0.02 -0.06 0.02 -0.04 7.15 7.05 1afpA13 TYR 29 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1afpA13 VAL 30 H -0.12 -0.02 0.18 -0.55 8.24 7.74 1afpA13 VAL 30 HA -0.19 -0.10 0.45 -0.75 4.13 3.53 1afpA13 VAL 30 HB -0.27 -0.09 0.10 -0.04 2.12 1.82 1afpA13 VAL 30 HG13 -0.81 0.01 -0.33 -0.04 0.97 -0.20 1afpA13 VAL 30 HG23 -0.21 -0.01 0.02 -0.04 0.95 0.71 1afpA13 LYS 31 H -0.09 -0.02 0.14 -0.55 8.42 7.89 1afpA13 LYS 31 HA -0.04 -0.03 0.35 -0.75 4.32 3.84 1afpA13 LYS 31 HB2 -0.07 -0.06 -0.28 -0.04 1.87 1.42 1afpA13 LYS 31 HB3 -0.03 0.11 -0.01 -0.04 1.79 1.82 1afpA13 LYS 31 HG2 -0.02 0.07 0.05 -0.04 1.46 1.53 1afpA13 LYS 31 HG3 -0.02 -0.02 0.13 -0.04 1.46 1.50 1afpA13 LYS 31 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.55 1afpA13 LYS 31 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1afpA13 LYS 31 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 1afpA13 LYS 31 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1afpA13 LYS 32 H -0.01 0.19 0.17 -0.55 8.42 8.22 1afpA13 LYS 32 HA 0.01 0.22 0.83 -0.75 4.32 4.63 1afpA13 LYS 32 HB2 0.01 -0.01 -0.17 -0.04 1.87 1.65 1afpA13 LYS 32 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1afpA13 LYS 32 HG2 0.03 0.00 0.13 -0.04 1.46 1.58 1afpA13 LYS 32 HG3 0.02 0.02 0.10 -0.04 1.46 1.55 1afpA13 LYS 32 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1afpA13 LYS 32 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1afpA13 LYS 32 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1afpA13 LYS 32 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1afpA13 CYS 33 H 0.04 0.12 0.14 -0.55 8.50 8.26 1afpA13 CYS 33 HA 0.04 0.18 0.41 -0.75 4.58 4.45 1afpA13 CYS 33 HB2 0.07 0.11 0.05 -0.04 2.97 3.16 1afpA13 CYS 33 HB3 0.08 -0.26 -0.68 -0.04 2.97 2.06 1afpA13 PRO 34 HA 0.02 0.13 0.54 -0.51 4.44 4.62 1afpA13 PRO 34 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1afpA13 PRO 34 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1afpA13 PRO 34 HG2 0.03 -0.00 0.15 -0.04 2.03 2.17 1afpA13 PRO 34 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1afpA13 PRO 34 HD2 0.05 0.05 0.17 -0.04 3.68 3.91 1afpA13 PRO 34 HD3 0.03 0.28 0.23 -0.04 3.65 4.15 1afpA13 ARG 35 H 0.04 0.27 0.03 -0.55 8.46 8.25 1afpA13 ARG 35 HA 0.02 0.01 0.47 -0.75 4.34 4.09 1afpA13 ARG 35 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 1afpA13 ARG 35 HB3 0.01 0.17 -0.12 -0.04 1.80 1.82 1afpA13 ARG 35 HG2 0.03 -0.09 0.03 -0.04 1.67 1.59 1afpA13 ARG 35 HG3 0.02 0.09 -0.09 -0.04 1.67 1.64 1afpA13 ARG 35 HD2 0.01 0.04 -0.10 -0.04 3.22 3.14 1afpA13 ARG 35 HD3 0.02 -0.06 -0.15 -0.04 3.22 2.99 1afpA13 ASP 36 H -0.01 0.06 0.18 -0.55 8.40 8.09 1afpA13 ASP 36 HA 0.15 -0.02 0.55 -0.75 4.63 4.56 1afpA13 ASP 36 HB2 -0.37 -0.13 0.20 -0.04 2.71 2.37 1afpA13 ASP 36 HB3 -0.13 0.03 0.19 -0.04 2.70 2.76 1afpA13 GLY 37 H 0.33 0.21 0.16 -0.55 8.43 8.59 1afpA13 GLY 37 HA2 0.15 -0.05 0.35 -0.51 4.01 3.96 1afpA13 GLY 37 HA3 0.07 0.17 0.78 -0.51 4.01 4.52 1afpA13 ALA 38 H 0.09 0.60 -0.06 -0.55 8.40 8.50 1afpA13 ALA 38 HA 0.05 -0.04 0.44 -0.75 4.34 4.03 1afpA13 ALA 38 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 1afpA13 LYS 39 H 0.04 0.02 0.29 -0.55 8.42 8.22 1afpA13 LYS 39 HA 0.05 0.33 0.81 -0.75 4.32 4.75 1afpA13 LYS 39 HB2 0.04 0.00 0.23 -0.04 1.87 2.10 1afpA13 LYS 39 HB3 0.03 -0.07 0.15 -0.04 1.79 1.86 1afpA13 LYS 39 HG2 0.04 -0.04 0.06 -0.04 1.46 1.47 1afpA13 LYS 39 HG3 0.04 0.17 0.21 -0.04 1.46 1.84 1afpA13 LYS 39 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1afpA13 LYS 39 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1afpA13 LYS 39 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1afpA13 LYS 39 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1afpA13 CYS 40 H 0.04 0.32 0.11 -0.55 8.50 8.43 1afpA13 CYS 40 HA 0.05 0.25 0.54 -0.75 4.58 4.66 1afpA13 CYS 40 HB2 0.04 0.15 -0.36 -0.04 2.97 2.77 1afpA13 CYS 40 HB3 0.02 -0.06 -0.40 -0.04 2.97 2.50 1afpA13 GLU 41 H 0.06 0.26 0.06 -0.55 8.60 8.44 1afpA13 GLU 41 HA 0.04 0.28 0.95 -0.75 4.29 4.81 1afpA13 GLU 41 HB2 -0.14 -0.12 -0.02 -0.04 2.09 1.77 1afpA13 GLU 41 HB3 -0.03 0.32 0.06 -0.04 1.99 2.30 1afpA13 GLU 41 HG2 -0.03 0.01 0.05 -0.04 2.34 2.34 1afpA13 GLU 41 HG3 -0.07 0.02 -0.04 -0.04 2.34 2.20 1afpA13 PHE 42 H 0.13 0.15 -0.10 -0.55 8.34 7.96 1afpA13 PHE 42 HA -0.08 0.29 0.70 -0.75 4.62 4.79 1afpA13 PHE 42 HB2 -0.95 0.02 -0.11 -0.04 3.15 2.07 1afpA13 PHE 42 HB3 -0.02 -0.10 0.06 -0.04 3.06 2.96 1afpA13 PHE 42 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 1afpA13 PHE 42 HE2 0.17 0.06 -0.12 -0.04 7.38 7.46 1afpA13 PHE 42 HZ 0.16 0.05 -0.02 -0.04 7.32 7.46 1afpA13 ASP 43 H -0.17 0.30 0.19 -0.55 8.40 8.18 1afpA13 ASP 43 HA -0.28 0.05 0.40 -0.75 4.63 4.05 1afpA13 ASP 43 HB2 0.13 0.11 0.16 -0.04 2.71 3.07 1afpA13 ASP 43 HB3 0.23 -0.27 0.07 -0.04 2.70 2.69 1afpA13 SER 44 H -0.21 0.14 0.08 -0.55 8.46 7.92 1afpA13 SER 44 HA -0.19 0.22 0.56 -0.75 4.49 4.32 1afpA13 SER 44 HB2 -0.05 0.03 0.04 -0.04 3.95 3.92 1afpA13 SER 44 HB3 -0.34 0.27 -0.09 -0.04 3.93 3.74 1afpA13 TYR 45 H 0.17 -0.02 -0.07 -0.55 8.29 7.82 1afpA13 TYR 45 HA -0.06 0.15 0.38 -0.75 4.56 4.28 1afpA13 TYR 45 HB2 -0.05 0.07 0.09 -0.04 3.06 3.13 1afpA13 TYR 45 HB3 -0.09 -0.07 0.09 -0.04 2.98 2.88 1afpA13 TYR 45 HD2 -0.08 -0.15 -0.12 -0.04 7.15 6.76 1afpA13 TYR 45 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 1afpA13 LYS 46 H 0.04 -0.06 -0.91 -0.55 8.42 6.94 1afpA13 LYS 46 HA -0.27 0.19 0.56 -0.75 4.32 4.06 1afpA13 LYS 46 HB2 -0.36 -0.19 -0.07 -0.04 1.87 1.20 1afpA13 LYS 46 HB3 -0.29 0.05 -0.09 -0.04 1.79 1.43 1afpA13 LYS 46 HG2 -0.71 0.26 0.08 -0.04 1.46 1.05 1afpA13 LYS 46 HG3 -3.08 -0.15 -0.57 -0.04 1.46 -2.38 1afpA13 LYS 46 HD2 -0.47 -0.06 -0.09 -0.04 1.69 1.03 1afpA13 LYS 46 HD3 -0.30 0.01 -0.06 -0.04 1.68 1.29 1afpA13 LYS 46 HE2 -0.24 0.02 -0.02 -0.04 2.99 2.72 1afpA13 LYS 46 HE3 -0.49 0.01 -0.05 -0.04 2.99 2.42 1afpA13 GLY 47 H -0.13 -0.16 0.07 -0.55 8.43 7.67 1afpA13 GLY 47 HA2 -1.02 0.20 0.33 -0.51 4.01 3.02 1afpA13 GLY 47 HA3 -0.00 0.19 0.91 -0.51 4.01 4.60 1afpA13 LYS 48 H -0.10 -0.12 0.21 -0.55 8.42 7.86 1afpA13 LYS 48 HA 0.10 0.28 0.81 -0.75 4.32 4.75 1afpA13 LYS 48 HB2 0.20 -0.11 0.06 -0.04 1.87 1.98 1afpA13 LYS 48 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1afpA13 LYS 48 HG2 0.18 0.05 -0.04 -0.04 1.46 1.61 1afpA13 LYS 48 HG3 0.17 0.11 -0.08 -0.04 1.46 1.62 1afpA13 LYS 48 HD2 0.01 0.10 -0.24 -0.04 1.69 1.52 1afpA13 LYS 48 HD3 0.10 -0.23 -0.12 -0.04 1.68 1.38 1afpA13 LYS 48 HE2 0.19 -0.05 -0.08 -0.04 2.99 3.02 1afpA13 LYS 48 HE3 0.12 0.04 -0.06 -0.04 2.99 3.05 1afpA13 CYS 49 H 0.12 0.30 0.12 -0.55 8.50 8.49 1afpA13 CYS 49 HA 0.11 0.12 0.89 -0.75 4.58 4.94 1afpA13 CYS 49 HB2 0.08 0.05 0.08 -0.04 2.97 3.14 1afpA13 CYS 49 HB3 0.06 -0.03 -0.07 -0.04 2.97 2.88 1afpA13 TYR 50 H 0.25 0.31 -0.03 -0.55 8.29 8.27 1afpA13 TYR 50 HA -0.01 0.23 0.69 -0.75 4.56 4.71 1afpA13 TYR 50 HB2 -0.04 0.12 0.26 -0.04 3.06 3.37 1afpA13 TYR 50 HB3 -0.03 0.01 0.22 -0.04 2.98 3.14 1afpA13 TYR 50 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.03 1afpA13 TYR 50 HE2 -0.05 -0.05 -0.03 -0.04 6.85 6.67 1afpA13 CYS 51 H 0.02 0.47 -0.48 -0.55 8.50 7.96 1afpA13 CYS 51 HA 0.05 0.02 -0.05 -0.75 4.58 3.85 1afpA13 CYS 51 HB2 0.02 0.11 -0.18 -0.04 2.97 2.89 1afpA13 CYS 51 HB3 0.01 0.05 -0.18 -0.04 2.97 2.81