============================================================================= 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 4.558 -8.126 1.901 -99.200 -91.000 TYR 8 0.840 3.029 7.710 -4.961 -99.200 -91.000 TYR 16 0.840 2.468 -3.275 -1.290 -99.200 -91.000 TYR 29 0.840 -11.500 -2.499 -0.698 -99.200 -91.000 PHE 42 1.000 -0.151 -6.993 -0.182 -99.200 -91.000 TYR 45 0.840 -1.673 -10.635 8.072 -99.200 -91.000 TYR 50 0.840 -5.406 -3.363 7.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA5 ALA 1 H 0.15 0.00 0.08 -0.55 8.40 8.08 1afpA5 ALA 1 HA 0.18 0.02 0.13 -0.75 4.34 3.91 1afpA5 ALA 1 HB3 0.21 -0.02 0.05 -0.04 1.41 1.61 1afpA5 THR 2 H 0.10 0.15 0.09 -0.55 8.28 8.07 1afpA5 THR 2 HA -0.34 0.15 0.52 -0.75 4.39 3.96 1afpA5 THR 2 HB -0.05 0.06 0.02 -0.04 4.32 4.30 1afpA5 THR 2 HG23 -0.30 0.01 -0.42 -0.04 1.22 0.47 1afpA5 TYR 3 H -0.11 0.23 0.20 -0.55 8.29 8.07 1afpA5 TYR 3 HA 0.07 0.22 0.67 -0.75 4.56 4.77 1afpA5 TYR 3 HB2 0.19 -0.17 0.00 -0.04 3.06 3.04 1afpA5 TYR 3 HB3 0.22 0.09 0.04 -0.04 2.98 3.28 1afpA5 TYR 3 HD2 0.32 0.02 -0.34 -0.04 7.15 7.10 1afpA5 TYR 3 HE2 0.19 0.02 0.08 -0.04 6.85 7.10 1afpA5 ASN 4 H 0.19 0.29 0.18 -0.55 8.53 8.64 1afpA5 ASN 4 HA 0.05 0.30 1.00 -0.75 4.76 5.35 1afpA5 ASN 4 HB2 0.06 -0.02 0.08 -0.04 2.88 2.95 1afpA5 ASN 4 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 1afpA5 ASN 4 HD21 0.10 -0.22 -0.61 -0.04 7.03 6.26 1afpA5 ASN 4 HD22 0.05 0.03 -0.27 -0.04 7.74 7.50 1afpA5 GLY 5 H 0.03 0.45 0.26 -0.55 8.43 8.62 1afpA5 GLY 5 HA2 0.06 0.07 0.61 -0.51 4.01 4.24 1afpA5 GLY 5 HA3 0.12 0.04 0.51 -0.51 4.01 4.17 1afpA5 LYS 6 H 0.01 0.83 0.38 -0.55 8.42 9.09 1afpA5 LYS 6 HA -0.02 0.33 0.67 -0.75 4.32 4.54 1afpA5 LYS 6 HB2 -0.07 -0.12 -0.05 -0.04 1.87 1.59 1afpA5 LYS 6 HB3 -0.02 -0.05 -0.11 -0.04 1.79 1.57 1afpA5 LYS 6 HG2 0.01 0.26 -0.13 -0.04 1.46 1.56 1afpA5 LYS 6 HG3 0.01 -0.22 -0.64 -0.04 1.46 0.57 1afpA5 LYS 6 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1afpA5 LYS 6 HD3 0.03 0.04 0.06 -0.04 1.68 1.77 1afpA5 LYS 6 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1afpA5 LYS 6 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1afpA5 CYS 7 H -0.05 0.74 0.15 -0.55 8.50 8.79 1afpA5 CYS 7 HA -0.22 0.05 1.12 -0.75 4.58 4.78 1afpA5 CYS 7 HB2 -0.01 0.03 -0.02 -0.04 2.97 2.94 1afpA5 CYS 7 HB3 -0.03 -0.09 0.01 -0.04 2.97 2.81 1afpA5 TYR 8 H -0.03 0.37 0.23 -0.55 8.29 8.31 1afpA5 TYR 8 HA 0.02 0.10 0.85 -0.75 4.56 4.77 1afpA5 TYR 8 HB2 0.02 -0.06 -0.03 -0.04 3.06 2.96 1afpA5 TYR 8 HB3 0.02 -0.13 0.05 -0.04 2.98 2.87 1afpA5 TYR 8 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.04 1afpA5 TYR 8 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 1afpA5 LYS 9 H 0.13 0.03 0.13 -0.55 8.42 8.17 1afpA5 LYS 9 HA 0.06 0.29 0.74 -0.75 4.32 4.67 1afpA5 LYS 9 HB2 0.05 -0.20 0.13 -0.04 1.87 1.81 1afpA5 LYS 9 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 1afpA5 LYS 9 HG2 0.03 0.22 -0.03 -0.04 1.46 1.64 1afpA5 LYS 9 HG3 0.04 -0.18 -0.74 -0.04 1.46 0.55 1afpA5 LYS 9 HD2 0.02 0.17 -0.12 -0.04 1.69 1.72 1afpA5 LYS 9 HD3 0.02 -0.11 -0.02 -0.04 1.68 1.52 1afpA5 LYS 9 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.86 1afpA5 LYS 9 HE3 0.02 0.22 0.04 -0.04 2.99 3.22 1afpA5 LYS 10 H 0.03 0.06 0.14 -0.55 8.42 8.09 1afpA5 LYS 10 HA 0.02 0.16 0.37 -0.75 4.32 4.11 1afpA5 LYS 10 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.01 1afpA5 LYS 10 HB3 -0.01 -0.13 0.17 -0.04 1.79 1.77 1afpA5 LYS 10 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 1afpA5 LYS 10 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1afpA5 LYS 10 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 1afpA5 LYS 10 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.64 1afpA5 LYS 10 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1afpA5 LYS 10 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1afpA5 ASP 11 H 0.05 0.02 -0.07 -0.55 8.40 7.85 1afpA5 ASP 11 HA 0.05 0.13 0.27 -0.75 4.63 4.33 1afpA5 ASP 11 HB2 0.16 -0.12 -0.01 -0.04 2.71 2.70 1afpA5 ASP 11 HB3 0.14 -0.01 -0.16 -0.04 2.70 2.63 1afpA5 ASN 12 H 0.10 -0.21 -1.53 -0.55 8.53 6.33 1afpA5 ASN 12 HA 0.08 0.35 0.30 -0.75 4.76 4.74 1afpA5 ASN 12 HB2 0.04 0.31 0.12 -0.04 2.88 3.30 1afpA5 ASN 12 HB3 0.04 0.01 0.05 -0.04 2.79 2.85 1afpA5 ASN 12 HD21 0.03 -0.00 0.12 -0.04 7.03 7.14 1afpA5 ASN 12 HD22 0.02 0.11 0.12 -0.04 7.74 7.95 1afpA5 ILE 13 H 0.10 -0.08 -0.13 -0.55 8.25 7.59 1afpA5 ILE 13 HA 0.05 0.10 0.79 -0.75 4.18 4.36 1afpA5 ILE 13 HB 0.05 -0.09 -0.29 -0.04 1.89 1.51 1afpA5 ILE 13 HG12 0.12 0.05 -0.19 -0.04 1.49 1.43 1afpA5 ILE 13 HG13 0.18 -0.16 -0.27 -0.04 1.21 0.93 1afpA5 ILE 13 HG23 0.06 0.08 -0.23 -0.04 0.93 0.80 1afpA5 ILE 13 HD13 -0.09 -0.05 -0.42 -0.04 0.88 0.28 1afpA5 CYS 14 H 0.06 0.66 -0.08 -0.55 8.50 8.59 1afpA5 CYS 14 HA -0.03 0.17 0.95 -0.75 4.58 4.93 1afpA5 CYS 14 HB2 0.06 0.34 0.11 -0.04 2.97 3.44 1afpA5 CYS 14 HB3 -0.00 -0.05 -0.15 -0.04 2.97 2.73 1afpA5 LYS 15 H -0.09 0.73 0.31 -0.55 8.42 8.82 1afpA5 LYS 15 HA 0.04 0.10 0.81 -0.75 4.32 4.52 1afpA5 LYS 15 HB2 -0.07 -0.00 0.00 -0.04 1.87 1.76 1afpA5 LYS 15 HB3 -0.18 -0.09 -0.08 -0.04 1.79 1.40 1afpA5 LYS 15 HG2 -0.23 0.25 0.13 -0.04 1.46 1.57 1afpA5 LYS 15 HG3 -0.07 -0.01 -0.20 -0.04 1.46 1.13 1afpA5 LYS 15 HD2 -0.49 -0.06 -0.09 -0.04 1.69 1.00 1afpA5 LYS 15 HD3 -0.49 -0.03 -0.12 -0.04 1.68 1.00 1afpA5 LYS 15 HE2 0.11 0.01 -0.07 -0.04 2.99 3.00 1afpA5 LYS 15 HE3 0.00 0.02 -0.10 -0.04 2.99 2.88 1afpA5 TYR 16 H -0.21 0.29 -0.02 -0.55 8.29 7.80 1afpA5 TYR 16 HA -0.03 0.10 0.53 -0.75 4.56 4.40 1afpA5 TYR 16 HB2 0.05 0.09 -0.31 -0.04 3.06 2.86 1afpA5 TYR 16 HB3 0.01 0.05 -0.42 -0.04 2.98 2.58 1afpA5 TYR 16 HD2 0.10 -0.10 -0.64 -0.04 7.15 6.47 1afpA5 TYR 16 HE2 -0.41 0.06 -0.08 -0.04 6.85 6.39 1afpA5 LYS 17 H 0.05 0.26 0.10 -0.55 8.42 8.28 1afpA5 LYS 17 HA -0.14 0.12 0.68 -0.75 4.32 4.22 1afpA5 LYS 17 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.86 1afpA5 LYS 17 HB3 -0.04 0.04 0.18 -0.04 1.79 1.92 1afpA5 LYS 17 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.33 1afpA5 LYS 17 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.36 1afpA5 LYS 17 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1afpA5 LYS 17 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1afpA5 LYS 17 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.84 1afpA5 LYS 17 HE3 -0.09 0.18 -0.11 -0.04 2.99 2.92 1afpA5 ALA 18 H -0.24 0.29 -0.04 -0.55 8.40 7.86 1afpA5 ALA 18 HA -0.16 0.10 0.25 -0.75 4.34 3.78 1afpA5 ALA 18 HB3 -0.10 0.00 0.03 -0.04 1.41 1.31 1afpA5 GLN 19 H -0.94 0.15 0.18 -0.55 8.47 7.32 1afpA5 GLN 19 HA -0.38 0.19 0.43 -0.75 4.36 3.84 1afpA5 GLN 19 HB2 -0.58 0.07 0.15 -0.04 2.15 1.75 1afpA5 GLN 19 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.97 1afpA5 GLN 19 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 1afpA5 GLN 19 HG3 -0.09 0.03 0.11 -0.04 2.39 2.41 1afpA5 GLN 19 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1afpA5 GLN 19 HE22 0.08 -0.01 0.02 -0.04 7.69 7.73 1afpA5 SER 20 H -0.10 -0.15 -0.29 -0.55 8.46 7.37 1afpA5 SER 20 HA -0.05 0.34 0.91 -0.75 4.49 4.93 1afpA5 SER 20 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 1afpA5 SER 20 HB3 -0.01 0.09 0.03 -0.04 3.93 4.01 1afpA5 GLY 21 H -0.12 0.17 -0.49 -0.55 8.43 7.44 1afpA5 GLY 21 HA2 -0.11 -0.00 0.24 -0.51 4.01 3.63 1afpA5 GLY 21 HA3 -0.07 0.15 0.41 -0.51 4.01 3.99 1afpA5 LYS 22 H -0.05 -0.22 -0.50 -0.55 8.42 7.09 1afpA5 LYS 22 HA -0.04 0.17 0.48 -0.75 4.32 4.17 1afpA5 LYS 22 HB2 -0.00 0.04 0.00 -0.04 1.87 1.87 1afpA5 LYS 22 HB3 0.01 -0.17 0.11 -0.04 1.79 1.69 1afpA5 LYS 22 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.30 1afpA5 LYS 22 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1afpA5 LYS 22 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.64 1afpA5 LYS 22 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1afpA5 LYS 22 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.96 1afpA5 LYS 22 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1afpA5 THR 23 H -0.06 -0.16 0.04 -0.55 8.28 7.56 1afpA5 THR 23 HA -0.16 0.12 0.31 -0.75 4.39 3.90 1afpA5 THR 23 HB -0.06 -0.15 0.14 -0.04 4.32 4.22 1afpA5 THR 23 HG23 -0.80 0.03 -0.15 -0.04 1.22 0.26 1afpA5 ALA 24 H -0.53 0.27 0.15 -0.55 8.40 7.74 1afpA5 ALA 24 HA -0.44 0.14 0.40 -0.75 4.34 3.69 1afpA5 ALA 24 HB3 -0.15 0.06 -0.01 -0.04 1.41 1.26 1afpA5 ILE 25 H -0.13 0.10 0.16 -0.55 8.25 7.83 1afpA5 ILE 25 HA -0.01 0.15 0.43 -0.75 4.18 4.00 1afpA5 ILE 25 HB -0.01 0.03 0.03 -0.04 1.89 1.89 1afpA5 ILE 25 HG12 -0.05 -0.05 0.07 -0.04 1.49 1.42 1afpA5 ILE 25 HG13 -0.04 0.04 0.11 -0.04 1.21 1.28 1afpA5 ILE 25 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.69 1afpA5 ILE 25 HD13 0.05 0.00 -0.04 -0.04 0.88 0.85 1afpA5 CYS 26 H 0.10 0.33 0.20 -0.55 8.50 8.58 1afpA5 CYS 26 HA 0.06 0.10 0.82 -0.75 4.58 4.79 1afpA5 CYS 26 HB2 0.18 0.13 -0.12 -0.04 2.97 3.12 1afpA5 CYS 26 HB3 0.20 -0.09 0.14 -0.04 2.97 3.19 1afpA5 LYS 27 H 0.05 0.15 0.11 -0.55 8.42 8.18 1afpA5 LYS 27 HA 0.06 0.07 0.48 -0.75 4.32 4.18 1afpA5 LYS 27 HB2 0.05 0.01 0.14 -0.04 1.87 2.02 1afpA5 LYS 27 HB3 0.06 -0.04 0.07 -0.04 1.79 1.83 1afpA5 LYS 27 HG2 0.08 -0.02 -0.28 -0.04 1.46 1.19 1afpA5 LYS 27 HG3 0.05 0.23 0.18 -0.04 1.46 1.88 1afpA5 LYS 27 HD2 0.05 0.04 -0.03 -0.04 1.69 1.71 1afpA5 LYS 27 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1afpA5 LYS 27 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1afpA5 LYS 27 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.90 1afpA5 CYS 28 H 0.05 0.81 0.37 -0.55 8.50 9.19 1afpA5 CYS 28 HA 0.04 0.08 0.72 -0.75 4.58 4.67 1afpA5 CYS 28 HB2 0.03 0.23 -0.07 -0.04 2.97 3.12 1afpA5 CYS 28 HB3 0.01 0.02 -0.06 -0.04 2.97 2.90 1afpA5 TYR 29 H 0.16 0.29 0.04 -0.55 8.29 8.23 1afpA5 TYR 29 HA -0.01 0.15 0.48 -0.75 4.56 4.42 1afpA5 TYR 29 HB2 -0.01 0.01 0.04 -0.04 3.06 3.07 1afpA5 TYR 29 HB3 -0.02 -0.05 0.09 -0.04 2.98 2.96 1afpA5 TYR 29 HD2 -0.04 -0.04 0.03 -0.04 7.15 7.06 1afpA5 TYR 29 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.74 1afpA5 VAL 30 H -0.08 -0.03 -0.71 -0.55 8.24 6.87 1afpA5 VAL 30 HA -0.41 0.22 0.84 -0.75 4.13 4.02 1afpA5 VAL 30 HB -0.16 0.03 0.15 -0.04 2.12 2.10 1afpA5 VAL 30 HG13 -0.28 0.02 0.04 -0.04 0.97 0.72 1afpA5 VAL 30 HG23 -0.26 -0.03 -0.18 -0.04 0.95 0.44 1afpA5 LYS 31 H -0.12 0.05 0.07 -0.55 8.42 7.86 1afpA5 LYS 31 HA -0.06 0.03 0.49 -0.75 4.32 4.01 1afpA5 LYS 31 HB2 -0.06 -0.08 0.11 -0.04 1.87 1.80 1afpA5 LYS 31 HB3 -0.03 0.05 0.10 -0.04 1.79 1.86 1afpA5 LYS 31 HG2 -0.02 0.15 -0.07 -0.04 1.46 1.49 1afpA5 LYS 31 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 1afpA5 LYS 31 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.60 1afpA5 LYS 31 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1afpA5 LYS 31 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.98 1afpA5 LYS 31 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1afpA5 LYS 32 H -0.03 0.06 0.20 -0.55 8.42 8.10 1afpA5 LYS 32 HA -0.00 0.05 0.33 -0.75 4.32 3.94 1afpA5 LYS 32 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.99 1afpA5 LYS 32 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.73 1afpA5 LYS 32 HG2 0.02 -0.14 0.23 -0.04 1.46 1.52 1afpA5 LYS 32 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 1afpA5 LYS 32 HD2 0.02 0.37 -0.01 -0.04 1.69 2.02 1afpA5 LYS 32 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1afpA5 LYS 32 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1afpA5 LYS 32 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1afpA5 CYS 33 H 0.02 0.08 0.18 -0.55 8.50 8.24 1afpA5 CYS 33 HA 0.01 0.26 0.48 -0.75 4.58 4.58 1afpA5 CYS 33 HB2 0.04 0.05 0.05 -0.04 2.97 3.07 1afpA5 CYS 33 HB3 0.06 -0.21 -0.47 -0.04 2.97 2.31 1afpA5 PRO 34 HA 0.02 0.12 0.49 -0.51 4.44 4.56 1afpA5 PRO 34 HB2 0.02 -0.00 0.00 -0.04 2.28 2.25 1afpA5 PRO 34 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1afpA5 PRO 34 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 1afpA5 PRO 34 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1afpA5 PRO 34 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 1afpA5 PRO 34 HD3 0.01 0.36 0.23 -0.04 3.65 4.21 1afpA5 ARG 35 H 0.04 0.19 -0.17 -0.55 8.46 7.98 1afpA5 ARG 35 HA 0.05 -0.06 0.29 -0.75 4.34 3.86 1afpA5 ARG 35 HB2 0.03 0.02 0.03 -0.04 1.90 1.94 1afpA5 ARG 35 HB3 0.03 0.17 0.29 -0.04 1.80 2.25 1afpA5 ARG 35 HG2 0.02 0.10 -0.35 -0.04 1.67 1.40 1afpA5 ARG 35 HG3 0.03 -0.13 -0.25 -0.04 1.67 1.28 1afpA5 ARG 35 HD2 0.03 0.07 -0.09 -0.04 3.22 3.19 1afpA5 ARG 35 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 1afpA5 ASP 36 H 0.08 0.02 0.17 -0.55 8.40 8.12 1afpA5 ASP 36 HA 0.33 0.07 0.56 -0.75 4.63 4.83 1afpA5 ASP 36 HB2 0.07 -0.13 0.20 -0.04 2.71 2.81 1afpA5 ASP 36 HB3 0.06 0.03 0.16 -0.04 2.70 2.91 1afpA5 GLY 37 H 0.17 0.19 0.14 -0.55 8.43 8.38 1afpA5 GLY 37 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 1afpA5 GLY 37 HA3 0.07 0.16 0.74 -0.51 4.01 4.47 1afpA5 ALA 38 H 0.05 0.61 -0.17 -0.55 8.40 8.35 1afpA5 ALA 38 HA 0.02 -0.04 0.43 -0.75 4.34 3.99 1afpA5 ALA 38 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1afpA5 LYS 39 H 0.01 0.02 0.29 -0.55 8.42 8.19 1afpA5 LYS 39 HA 0.00 0.36 0.73 -0.75 4.32 4.66 1afpA5 LYS 39 HB2 0.01 0.01 0.23 -0.04 1.87 2.08 1afpA5 LYS 39 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 1afpA5 LYS 39 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 1afpA5 LYS 39 HG3 0.01 0.23 0.24 -0.04 1.46 1.89 1afpA5 LYS 39 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1afpA5 LYS 39 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1afpA5 LYS 39 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1afpA5 LYS 39 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 1afpA5 CYS 40 H -0.01 0.28 0.07 -0.55 8.50 8.30 1afpA5 CYS 40 HA -0.00 0.23 0.55 -0.75 4.58 4.60 1afpA5 CYS 40 HB2 -0.04 -0.09 -0.42 -0.04 2.97 2.37 1afpA5 CYS 40 HB3 -0.01 0.13 -0.27 -0.04 2.97 2.78 1afpA5 GLU 41 H -0.01 0.30 0.04 -0.55 8.60 8.38 1afpA5 GLU 41 HA -0.05 0.31 0.93 -0.75 4.29 4.73 1afpA5 GLU 41 HB2 -0.14 -0.13 -0.02 -0.04 2.09 1.75 1afpA5 GLU 41 HB3 -0.06 0.30 0.04 -0.04 1.99 2.24 1afpA5 GLU 41 HG2 -0.05 0.01 0.00 -0.04 2.34 2.27 1afpA5 GLU 41 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.19 1afpA5 PHE 42 H -0.08 0.18 -0.07 -0.55 8.34 7.82 1afpA5 PHE 42 HA -0.28 0.21 0.82 -0.75 4.62 4.62 1afpA5 PHE 42 HB2 -1.31 0.05 -0.11 -0.04 3.15 1.73 1afpA5 PHE 42 HB3 -0.35 -0.11 0.11 -0.04 3.06 2.66 1afpA5 PHE 42 HD2 -0.50 -0.02 -0.10 -0.04 7.28 6.62 1afpA5 PHE 42 HE2 0.03 0.04 -0.14 -0.04 7.38 7.27 1afpA5 PHE 42 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 1afpA5 ASP 43 H -0.31 0.25 0.21 -0.55 8.40 8.01 1afpA5 ASP 43 HA -0.83 0.07 0.42 -0.75 4.63 3.53 1afpA5 ASP 43 HB2 -0.14 0.10 0.20 -0.04 2.71 2.83 1afpA5 ASP 43 HB3 -0.43 -0.28 0.11 -0.04 2.70 2.06 1afpA5 SER 44 H -1.04 0.19 0.07 -0.55 8.46 7.13 1afpA5 SER 44 HA -0.54 0.20 0.69 -0.75 4.49 4.09 1afpA5 SER 44 HB2 -0.06 0.01 0.13 -0.04 3.95 3.99 1afpA5 SER 44 HB3 -0.38 0.16 0.03 -0.04 3.93 3.70 1afpA5 TYR 45 H -0.57 -0.12 -0.46 -0.55 8.29 6.59 1afpA5 TYR 45 HA -0.06 0.27 0.81 -0.75 4.56 4.83 1afpA5 TYR 45 HB2 -0.05 -0.01 -0.06 -0.04 3.06 2.90 1afpA5 TYR 45 HB3 -0.05 0.08 0.05 -0.04 2.98 3.02 1afpA5 TYR 45 HD2 -0.08 0.12 -0.38 -0.04 7.15 6.77 1afpA5 TYR 45 HE2 -0.10 0.06 -0.04 -0.04 6.85 6.73 1afpA5 LYS 46 H -0.16 -0.16 -0.07 -0.55 8.42 7.47 1afpA5 LYS 46 HA 0.00 0.29 0.90 -0.75 4.32 4.76 1afpA5 LYS 46 HB2 -0.01 -0.16 0.07 -0.04 1.87 1.72 1afpA5 LYS 46 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 1afpA5 LYS 46 HG2 0.05 0.23 -0.25 -0.04 1.46 1.45 1afpA5 LYS 46 HG3 0.09 -0.10 -0.22 -0.04 1.46 1.20 1afpA5 LYS 46 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 1afpA5 LYS 46 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 1afpA5 LYS 46 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 1afpA5 LYS 46 HE3 0.10 -0.09 -0.04 -0.04 2.99 2.92 1afpA5 GLY 47 H -0.25 -0.10 0.20 -0.55 8.43 7.73 1afpA5 GLY 47 HA2 -0.38 0.11 0.31 -0.51 4.01 3.54 1afpA5 GLY 47 HA3 -0.01 0.23 0.88 -0.51 4.01 4.59 1afpA5 LYS 48 H -0.17 -0.14 0.21 -0.55 8.42 7.77 1afpA5 LYS 48 HA 0.09 0.30 0.86 -0.75 4.32 4.81 1afpA5 LYS 48 HB2 -0.08 -0.08 0.04 -0.04 1.87 1.71 1afpA5 LYS 48 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.60 1afpA5 LYS 48 HG2 0.19 0.04 -0.07 -0.04 1.46 1.58 1afpA5 LYS 48 HG3 0.23 0.07 -0.03 -0.04 1.46 1.69 1afpA5 LYS 48 HD2 -0.00 0.15 -0.31 -0.04 1.69 1.48 1afpA5 LYS 48 HD3 -0.01 -0.28 -0.54 -0.04 1.68 0.82 1afpA5 LYS 48 HE2 0.03 -0.07 -0.10 -0.04 2.99 2.80 1afpA5 LYS 48 HE3 0.11 0.04 -0.09 -0.04 2.99 3.01 1afpA5 CYS 49 H 0.06 0.20 0.07 -0.55 8.50 8.28 1afpA5 CYS 49 HA 0.06 0.19 0.92 -0.75 4.58 4.99 1afpA5 CYS 49 HB2 0.03 -0.07 0.13 -0.04 2.97 3.02 1afpA5 CYS 49 HB3 0.03 0.03 -0.03 -0.04 2.97 2.96 1afpA5 TYR 50 H 0.18 0.40 0.06 -0.55 8.29 8.38 1afpA5 TYR 50 HA -0.06 0.06 0.42 -0.75 4.56 4.23 1afpA5 TYR 50 HB2 -0.10 0.28 0.30 -0.04 3.06 3.50 1afpA5 TYR 50 HB3 -0.07 0.01 0.27 -0.04 2.98 3.16 1afpA5 TYR 50 HD2 -0.11 0.01 0.04 -0.04 7.15 7.05 1afpA5 TYR 50 HE2 -0.08 -0.03 0.01 -0.04 6.85 6.70 1afpA5 CYS 51 H -0.03 0.74 0.01 -0.55 8.50 8.67 1afpA5 CYS 51 HA -0.00 0.01 -0.02 -0.75 4.58 3.81 1afpA5 CYS 51 HB2 -0.02 0.32 -0.03 -0.04 2.97 3.20 1afpA5 CYS 51 HB3 -0.00 -0.02 -0.10 -0.04 2.97 2.81